Gaussian 09 GINC-KIMIK2028 CBGUSER 000292033 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.17569999999984 0 1 AuxInfo=1/0/N:11,15,16,12,13,8,9,14,10,17,7,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:30SOO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s2s8;s2;s1;s10;s10;;s12s14;s13s14;s5s6s14;s8;s8;s9;s9;s7;s11;s11;s11;s12;s13;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13286.inp" -scrdir="/scratch/" chk=000292033.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 000292033 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 R30 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 3 4 7 11 9 10 17 30 17 8 22 9 18 19 20 21 12 13 23 24 25 15 26 16 27 15 16 17 28 29 1.4452 1.445 1.7343 1.746 1.4602 1.3668 1.3857 0.9935 1.2115 1.4793 1.0286 1.535 1.1259 1.1162 1.104 1.1029 1.4152 1.4037 1.1008 1.1017 1.1003 1.3838 1.0905 1.3951 1.0838 1.4144 1.4031 1.4663 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 3 3 3 4 4 7 9 17 1 1 8 7 7 7 9 9 18 2 2 2 8 8 20 2 2 12 1 1 1 23 23 24 10 10 15 10 10 16 15 15 16 12 12 14 13 13 14 5 5 6 1 1 1 1 1 1 2 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 7 11 7 11 11 10 30 8 22 22 9 18 19 18 19 19 8 20 21 20 21 21 12 13 13 23 24 25 24 25 25 15 26 26 16 27 27 16 17 17 14 28 28 14 29 29 6 14 14 121.3946 107.838 109.0051 106.0858 108.6881 102.1023 118.8781 111.8613 117.9979 116.1869 111.7873 114.4047 110.1795 107.7178 108.6291 109.1666 106.4418 102.987 108.4319 108.8991 112.0411 113.8407 110.2429 112.5473 125.4556 121.9955 112.8398 112.438 113.8791 105.8312 105.922 105.2363 118.685 119.2335 122.0802 118.3693 121.8205 119.8101 120.1876 118.2435 121.5688 120.2233 120.623 119.1537 120.5388 120.0943 119.3669 118.4171 111.74 129.8428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 11 11 3 3 3 4 4 4 7 7 7 10 10 10 9 9 30 30 1 1 1 22 22 22 7 7 7 18 18 18 19 19 19 2 2 13 13 2 2 12 12 10 10 26 26 10 10 27 27 16 16 17 17 15 15 17 17 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 10 10 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 8 22 8 22 8 22 23 24 25 23 24 25 23 24 25 8 20 21 12 13 6 14 9 18 19 9 18 19 2 20 21 2 20 21 2 20 21 15 26 15 26 16 27 16 27 14 28 14 28 14 29 14 29 12 28 12 28 13 29 13 29 5 6 5 6 14.2875 151.1654 -117.1903 19.6876 129.0511 -94.071 -135.7358 -16.1198 103.4678 -1.4588 118.1572 -122.2551 110.3602 -130.0238 -10.4362 179.5815 -61.5494 58.4236 -178.7531 1.6953 0.1717 -179.9105 102.5315 -20.1845 -135.9052 -36.1242 -158.8402 85.439 -93.4293 150.2475 24.3022 30.1234 -86.1997 147.8549 145.8064 29.4832 -96.4621 -179.4827 0.9345 0.0867 -179.4962 179.4244 -0.6751 -0.0874 179.8131 0.0741 -179.8908 179.6444 -0.3205 -0.0732 179.9658 -179.9758 0.0632 -0.2324 179.7329 179.8566 -0.178 0.2322 -179.8065 -179.8599 0.1014 179.5866 -0.5075 -0.323 179.5828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 44351 LenC2= 7341 LenP2D= 23451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00343 0.00652 0.00761 0.01088 0.01208 0.01747 0.01880 0.01900 0.01966 0.02035 0.02085 0.02099 0.02102 0.02114 0.02142 0.02254 0.02311 0.04474 0.05146 0.05885 0.06030 0.06463 0.06777 0.06869 0.08052 0.09185 0.09958 0.10167 0.11017 0.11286 0.11606 0.13257 0.13488 0.14204 0.15724 0.15963 0.16001 0.16002 0.16017 0.16022 0.16170 0.16940 0.21887 0.22392 0.22794 0.23516 0.24317 0.24651 0.24794 0.24908 0.25201 0.25248 0.26039 0.27282 0.28873 0.31451 0.32063 0.33244 0.33352 0.33505 0.33597 0.33651 0.34089 0.34203 0.34245 0.34804 0.35564 0.36361 0.37875 0.40012 0.40461 0.41434 0.43135 0.44451 0.44469 0.45676 0.47937 0.48345 0.49147 0.51693 0.62365 0.95858 0.98947 RFO step: Lambda=-9.48557930D-08. 1 2 3 0.00107468 0.00000236 0.00000000 0.00000062 0.00000022 0.00000022 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 R29 R30 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 A47 A48 A49 A50 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 3.07825 3.07976 3.65116 3.58750 2.77178 2.64075 2.66485 1.87914 2.37467 2.81231 1.96785 2.90549 2.09459 2.09054 2.09430 2.09883 2.68274 2.68010 2.07492 2.07654 2.07306 2.64819 2.06801 2.66233 2.06770 2.69138 2.67863 2.79654 2.06863 2.06642 2.13126 1.86064 1.87989 1.95973 1.87168 1.71351 2.09442 1.88800 1.93463 1.78670 1.95323 1.99581 1.87064 1.87874 1.91429 1.91890 1.88160 1.82774 1.93851 1.91392 1.92946 1.95045 1.90325 2.00217 2.16739 2.11363 1.86102 1.84440 1.85246 1.96245 1.96207 1.97019 2.08030 2.06432 2.13850 2.07798 2.11600 2.08919 2.08655 2.06660 2.13004 2.10417 2.10812 2.07089 2.10374 2.10075 2.07869 2.11178 1.96803 2.20337 0.42189 2.50744 -1.95518 0.13037 2.36476 -1.83287 3.03204 -1.15954 0.93677 -0.92800 1.16361 -3.02327 1.10475 -3.08683 -0.99052 3.08445 -1.11567 0.98917 -3.01705 0.12785 -0.00260 3.13957 1.59968 -0.52601 -2.54600 -0.38291 -2.50860 1.75460 -0.89244 -2.98158 1.17828 1.20914 -0.88000 -3.00333 -3.00793 1.18611 -0.93722 -3.13192 0.02180 0.00647 -3.12299 3.13304 -0.00121 -0.00505 -3.13929 -0.00344 -3.14046 3.12548 -0.01154 0.00059 -3.13842 3.13495 -0.00406 -0.00090 3.13622 -3.14065 -0.00354 0.00235 3.14139 -3.14115 -0.00211 3.14015 -0.00084 0.00044 -3.14054 -0.00007 0.00012 0.00004 -0.00005 -0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00006 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 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 0.00001 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0.00027 0.00024 0.00020 0.00006 0.00007 -0.00003 -0.00002 -0.00007 -0.00007 0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 0.00007 0.00001 0.00008 0.00002 -0.00010 0.00014 0.00010 -0.00033 -0.00012 0.00010 0.00003 -0.00001 0.00004 0.00004 0.00006 0.00003 -0.00005 -0.00001 0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00018 0.00024 -0.00011 -0.00019 -0.00016 -0.00001 0.00006 -0.00010 0.00009 -0.00007 0.00006 0.00006 -0.00021 -0.00013 0.00004 0.00025 -0.00002 0.00024 0.00006 0.00005 -0.00005 -0.00007 -0.00020 0.00002 -0.00008 0.00006 0.00009 0.00005 0.00005 -0.00004 -0.00007 -0.00006 -0.00004 -0.00002 0.00006 -0.00003 0.00000 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 -0.00002 0.00005 -0.00033 -0.00025 -0.00008 0.00000 -0.00166 -0.00164 -0.00166 -0.00164 -0.00162 -0.00163 -0.00189 -0.00187 -0.00189 -0.00163 -0.00152 -0.00170 0.00172 0.00163 0.00027 -0.00024 0.00037 0.00044 0.00064 0.00036 0.00043 0.00063 -0.00074 -0.00091 -0.00057 -0.00095 -0.00112 -0.00078 -0.00080 -0.00097 -0.00063 0.00011 0.00029 0.00020 0.00037 -0.00008 -0.00010 -0.00018 -0.00019 -0.00011 0.00001 -0.00029 -0.00017 0.00007 -0.00003 0.00009 -0.00001 0.00001 -0.00011 0.00004 -0.00008 0.00001 0.00011 -0.00002 0.00007 0.00035 -0.00020 0.00038 -0.00016 -0.00016 0.00011 0.00031 -0.00048 -0.00017 0.00012 0.00004 0.00000 0.00006 0.00017 0.00008 0.00005 -0.00006 -0.00003 0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00011 0.00031 -0.00012 -0.00018 -0.00015 -0.00001 0.00011 -0.00011 -0.00002 -0.00017 -0.00001 -0.00005 -0.00019 -0.00014 0.00006 0.00021 0.00011 0.00014 0.00013 0.00005 -0.00005 -0.00009 -0.00016 -0.00001 -0.00007 0.00008 0.00011 0.00007 0.00012 -0.00008 -0.00013 -0.00004 -0.00005 -0.00004 0.00009 -0.00004 -0.00001 0.00005 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00005 -0.00003 -0.00007 -0.00019 -0.00035 -0.00047 -0.00012 -0.00024 -0.00208 -0.00208 -0.00204 -0.00213 -0.00213 -0.00209 -0.00237 -0.00238 -0.00234 -0.00187 -0.00178 -0.00186 0.00170 0.00171 0.00030 -0.00027 0.00019 0.00029 0.00033 0.00043 0.00052 0.00056 -0.00059 -0.00080 -0.00049 -0.00082 -0.00103 -0.00072 -0.00053 -0.00074 -0.00043 0.00017 0.00036 0.00016 0.00035 -0.00015 -0.00016 -0.00014 -0.00015 -0.00010 0.00003 -0.00030 -0.00017 0.00006 -0.00002 0.00007 -0.00001 0.00002 -0.00011 0.00006 -0.00006 0.00000 0.00008 -0.00005 0.00004 0.00041 -0.00019 0.00046 -0.00014 3.07810 3.07987 3.65147 3.58703 2.77161 2.64088 2.66489 1.87914 2.37473 2.81248 1.96793 2.90554 2.09453 2.09051 2.09432 2.09887 2.68271 2.68008 2.07494 2.07654 2.07307 2.64822 2.06803 2.66235 2.06770 2.69140 2.67865 2.79650 2.06863 2.06642 2.13137 1.86095 1.87977 1.95955 1.87153 1.71349 2.09452 1.88789 1.93461 1.78653 1.95322 1.99576 1.87045 1.87859 1.91434 1.91911 1.88170 1.82788 1.93863 1.91397 1.92941 1.95036 1.90309 2.00216 2.16731 2.11371 1.86113 1.84446 1.85257 1.96237 1.96194 1.97015 2.08025 2.06428 2.13859 2.07794 2.11599 2.08924 2.08655 2.06662 2.13001 2.10417 2.10814 2.07087 2.10374 2.10079 2.07866 2.11176 1.96809 2.20334 0.42182 2.50725 -1.95553 0.12990 2.36464 -1.83311 3.02996 -1.16162 0.93473 -0.93012 1.16148 -3.02536 1.10238 -3.08920 -0.99285 3.08258 -1.11745 0.98730 -3.01535 0.12956 -0.00230 3.13930 1.59988 -0.52572 -2.54567 -0.38248 -2.50808 1.75516 -0.89303 -2.98237 1.17779 1.20832 -0.88102 -3.00405 -3.00846 1.18538 -0.93765 -3.13175 0.02216 0.00664 -3.12264 3.13288 -0.00137 -0.00519 -3.13944 -0.00354 -3.14043 3.12518 -0.01171 0.00065 -3.13845 3.13502 -0.00407 -0.00088 3.13611 -3.14059 -0.00360 0.00235 3.14148 -3.14120 -0.00208 3.14056 -0.00103 0.00090 -3.14068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000018 0.004290 0.001075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.205177e-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 R29 R30 1 1 1 1 2 2 5 5 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 3 4 7 11 9 10 17 30 17 8 22 9 18 19 20 21 12 13 23 24 25 15 26 16 27 15 16 17 28 29 1.6289 1.6297 1.9321 1.8984 1.4668 1.3974 1.4102 0.9944 1.2566 1.4882 1.0413 1.5375 1.1084 1.1063 1.1083 1.1107 1.4196 1.4182 1.098 1.0989 1.097 1.4014 1.0943 1.4088 1.0942 1.4242 1.4175 1.4799 1.0947 1.0935 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 A48 A49 A50 3 3 3 4 4 7 9 17 1 1 8 7 7 7 9 9 18 2 2 2 8 8 20 2 2 12 1 1 1 23 23 24 10 10 15 10 10 16 15 15 16 12 12 14 13 13 14 5 5 6 1 1 1 1 1 1 2 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 7 11 7 11 11 10 30 8 22 22 9 18 19 18 19 19 8 20 21 20 21 21 12 13 13 23 24 25 24 25 25 15 26 26 16 27 27 16 17 17 14 28 28 14 29 29 6 14 14 122.1121 106.6069 107.7098 112.2841 107.2391 98.1767 120.0013 108.1743 110.8462 102.3705 111.9117 114.3514 107.1799 107.6436 109.6807 109.9446 107.8075 104.7217 111.0683 109.6593 110.5501 111.7527 109.0482 114.7158 124.1821 121.1018 106.6285 105.6762 106.138 112.4402 112.4184 112.8838 119.1923 118.2769 122.527 119.0592 121.2378 119.7016 119.5503 118.4073 122.0424 120.56 120.7863 118.6532 120.5354 120.3643 119.1001 120.996 112.76 126.244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 11 11 3 3 3 4 4 4 7 7 7 10 10 10 9 9 30 30 1 1 1 22 22 22 7 7 7 18 18 18 19 19 19 2 2 13 13 2 2 12 12 10 10 26 26 10 10 27 27 16 16 17 17 15 15 17 17 15 15 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 10 10 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 8 22 8 22 8 22 23 24 25 23 24 25 23 24 25 8 20 21 12 13 6 14 9 18 19 9 18 19 2 20 21 2 20 21 2 20 21 15 26 15 26 16 27 16 27 14 28 14 28 14 29 14 29 12 28 12 28 13 29 13 29 5 6 5 24.1722 143.6657 -112.0236 7.4698 135.4907 -105.0159 173.7229 -66.4368 53.6729 -53.1705 66.6698 -173.2205 63.2976 -176.8622 -56.7524 176.7258 -63.9231 56.6752 -172.8644 7.3252 -0.1489 179.884 91.6551 -30.1383 -145.875 -21.939 -143.7323 100.5309 -51.133 -170.8319 67.5102 69.2788 -50.42 -172.0779 -172.3418 67.9593 -53.6986 -179.446 1.2492 0.3708 -178.934 179.5098 -0.0692 -0.2891 -179.8681 -0.1971 -179.9351 179.0768 -0.6612 0.0337 -179.8183 179.6194 -0.2327 -0.0516 179.6919 -179.9461 -0.2026 0.1346 179.9885 -179.9749 -0.121 179.9171 -0.0479 0.0254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:11,15,16,12,13,8,9,14,10,17,7,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:30SOO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s2s8;s2;s1;s10;s10;;s12s14;s13s14;s5s6s14;s8;s8;s9;s9;s7;s11;s11;s11;s12;s13;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.720908 0.000000 1.445183 3.490431 0.000000 1.444973 3.990179 2.520349 0.000000 9.611947 6.302067 9.480446 9.181398 0.000000 9.467655 6.403875 9.102771 9.023834 2.232922 0.000000 1.734255 3.192356 2.575208 2.546422 9.158508 9.392713 0.000000 2.757678 2.344307 2.891536 3.646211 8.448976 8.733755 1.479332 0.000000 3.714713 1.460178 3.856040 4.135401 6.996552 7.475174 2.533999 1.535006 0.000000 4.888595 1.366804 4.667674 4.870417 4.945438 5.088772 4.434684 3.650656 2.434745 0.000000 1.746029 5.373363 2.603964 2.598723 11.332838 11.208548 2.706653 3.904022 5.134819 6.596242 0.000000 5.331742 2.313976 4.862350 5.217575 4.787262 4.310236 5.302499 4.628594 3.677134 1.415237 7.066084 0.000000 5.910816 2.462589 5.892605 5.792626 4.110709 4.850444 5.169042 4.372050 2.889626 1.403696 7.564933 2.465447 0.000000 7.430283 4.135979 7.179017 7.106988 2.361256 2.427826 7.126265 6.413884 5.085647 2.775169 9.171027 2.426127 2.429886 0.000000 6.634558 3.593105 6.202758 6.368309 3.665228 2.928983 6.601510 5.936081 4.837002 2.407873 8.375705 1.383802 2.823304 1.414450 0.000000 7.111561 3.695429 7.039328 6.849590 2.715697 3.658085 6.504018 5.748298 4.281952 2.403697 8.804993 2.816595 1.395126 1.403095 2.442375 0.000000 8.824118 5.599993 8.560996 8.413399 1.385713 1.211548 8.571118 7.879138 6.534133 4.241129 10.566804 3.748992 3.781454 1.466326 2.472598 2.504590 0.000000 2.759764 2.340437 2.314060 3.831152 8.594127 8.623993 2.146009 1.125948 2.174443 3.684205 3.939246 4.384411 4.662683 6.424487 5.744665 5.965574 7.878905 0.000000 3.570324 3.254017 3.727634 4.567047 9.103369 9.541192 2.106946 1.116155 2.174180 4.477350 4.348163 5.544996 5.008008 7.182238 6.812228 6.395389 8.634135 1.795822 0.000000 4.723483 2.090557 4.735549 5.232920 6.854629 7.513498 3.436892 2.201610 1.104037 2.726304 6.052325 4.026893 2.847078 5.119010 5.049800 4.186064 6.516479 2.715207 2.375540 0.000000 3.892547 2.095662 4.372471 3.983603 6.833276 7.493844 2.659688 2.222894 1.102916 2.711346 5.276392 4.008656 2.831448 5.098514 5.028665 4.167361 6.495754 3.075158 2.806813 1.810510 0.000000 2.374865 3.472948 3.448277 2.658366 8.959700 9.373939 1.028571 2.091865 2.633642 4.532530 3.242588 5.520211 5.037657 7.081059 6.720336 6.341644 8.490162 2.995337 2.593174 3.533831 2.325977 0.000000 2.398454 6.067056 3.445612 2.660182 11.750112 11.630640 3.396724 4.748933 5.836109 7.197048 1.100830 7.639136 8.108241 9.651642 8.885751 9.296387 11.004926 4.900287 5.227055 6.810312 5.800143 3.662577 0.000000 2.393930 5.905482 2.680531 3.337747 11.941124 11.653909 3.540490 4.508992 5.817172 7.144118 1.101736 7.468250 8.225635 9.702778 8.790156 9.444426 11.087882 4.287553 4.921369 6.687791 6.106903 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2.164475 5.457491 1.094345 3.446213 3.461727 2.193308 3.929440 4.686300 4.754086 5.720181 4.569452 4.429896 4.119053 5.641930 5.664963 6.190530 0.000000 5.868007 2.779544 6.000838 5.863447 4.819619 5.848050 5.034704 4.172569 2.639003 2.195031 7.611974 3.467033 1.094178 3.442337 3.929941 2.170180 4.702330 4.652784 4.625988 2.389871 2.463028 4.732118 7.767591 8.302469 7.828733 4.350791 0.000000 6.305207 4.546180 6.667838 5.137412 4.061517 2.579635 6.854640 6.894176 5.874022 3.434448 7.950386 2.175426 3.930213 2.172982 1.094674 3.438789 2.674978 7.057115 7.883841 6.215181 6.067626 6.354500 8.039103 8.092512 8.726878 2.550166 5.024319 0.000000 7.713006 4.654779 7.892724 7.268109 2.408071 4.006790 7.198938 6.541406 5.014753 3.433863 9.518612 3.929310 2.176720 2.170857 3.441939 1.093502 2.750713 6.955677 7.093932 4.818309 4.791268 6.729495 9.609425 10.077025 9.915315 5.022926 2.503768 4.332985 0.000000 10.099887 7.370229 10.334539 9.236461 0.994397 2.371171 9.983158 9.562870 8.103379 5.979173 11.877951 5.686510 5.177337 3.254324 4.445861 3.768721 1.962699 9.898468 10.256180 8.016611 7.930100 9.409057 11.913291 12.244699 12.474271 6.628858 5.810914 4.594692 3.374025 0.000000 1.0604451 0.1622054 0.1465171 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= 194 194 194 194 194 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 44351 LenC2= 7441 LenP2D= 23691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1215.86519470121 -1215.82477663281 0.040418068402 -1216.27083804539 -0.446061412580 -1216.23424841519 0.036589630195 -1216.42229157127 -0.188043156073 -1216.45855510579 -0.036263534520 -1216.46437351981 -0.005818414018 -1216.46511144175 -0.000737921948 -1216.46513626669 -0.000024824932 -1216.46513763926 -0.000001372575 -1216.46519494176 -0.000057302495 -1216.46519488665 0.000000055108 -1216.46519523564 -0.000000348992 -1216.46519536215 -0.000000126514 -1216.46519538621 -0.000000024055 -1216.46519538728 -0.000000001065 -1216.46519538743 -0.000000000157 -1216.46519538740 0.000000000035 -1216.46519538744 -0.000000000042 -1216.46519539 19 1.213608685055e+03 -5.501601335710e+03 1.751398240017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82593065e+00 -2.33458155e+00 -6.75246520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.062766914 -0.101950174 -0.030840400 0.011740941 -0.000471010 0.000387664 -0.040153806 0.044535329 0.177324192 -0.068363614 0.102945183 -0.146647976 -0.008846662 -0.025462234 -0.016158064 -0.018438591 0.063390342 0.030033206 -0.019517768 -0.043814214 0.006560578 0.010014560 -0.016653082 0.007990766 0.003627249 0.007759928 0.010643508 -0.000897537 0.011298638 0.005543647 0.083504000 -0.005466606 -0.006605245 0.001549269 0.000192392 0.000173373 0.001558445 -0.002217740 -0.001109754 -0.002611438 0.005568014 0.002162818 -0.007168332 0.009470190 0.003672046 -0.008229386 -0.007491444 -0.005976853 0.011260234 -0.041433648 -0.019811776 -0.000484375 -0.004412989 -0.012414550 -0.001779234 0.003771874 -0.001385020 0.001173816 -0.004797219 -0.000458865 0.002184753 -0.003856951 -0.004273417 0.006048138 0.008108105 -0.002102376 -0.008933819 0.001930707 -0.002427288 -0.008172300 0.002908772 0.003415431 -0.008830115 -0.002351959 0.001322441 0.002118280 -0.000156502 0.000381055 0.002429789 -0.005813344 -0.002468147 -0.001033485 -0.000440336 -0.000522703 0.000264535 0.001544995 0.000916255 0.003219540 0.003364984 0.002675456 0.177324192 0.034476502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.55461544500 -1216.55463443851 -0.000018993509 -1216.55463416551 0.000000273000 -1216.55463456163 -0.000000396121 -1216.55463460735 -0.000000045716 -1216.55463462704 -0.000000019693 -1216.55463463197 -0.000000004928 -1216.55463463226 -0.000000000291 -1216.55463463230 -0.000000000042 -1216.55463463231 -0.000000000007 -1216.55463463 10 1.211760980772e+03 -5.491720762553e+03 1.748037987871e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 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 -88.303175 -18.810737 -18.802677 -18.774811 -18.773305 -18.756489 -14.047191 -10.029946 -9.981713 -9.980082 -9.957554 -9.956813 -9.924231 -9.922201 -9.920573 -9.916921 -9.909482 -7.894424 -5.914432 -5.912704 -5.911348 -1.006491 -0.991174 -0.978940 -0.925491 -0.887961 -0.844496 -0.790186 -0.730274 -0.713824 -0.691603 -0.680449 -0.616168 -0.591995 -0.578209 -0.563258 -0.531680 -0.502632 -0.481921 -0.468298 -0.454828 -0.442454 -0.437063 -0.432459 -0.420967 -0.411026 -0.403175 -0.400308 -0.391647 -0.390585 -0.386086 -0.382972 -0.366318 -0.355000 -0.341701 -0.333699 -0.321837 -0.296125 -0.290896 -0.277430 -0.267657 -0.251854 -0.250682 -0.245476 -0.238722 -0.233467 -0.226933 -0.210414 -0.106361 -0.081324 -0.047687 -0.045734 -0.020297 0.007583 0.010195 0.028335 0.045275 0.058832 0.075692 0.080405 0.094661 0.107322 0.111466 0.123929 0.138729 0.141347 0.143929 0.147218 0.155173 0.160231 0.163791 0.167688 0.184761 0.192554 0.205103 0.208458 0.225294 0.225911 0.229984 0.236725 0.250267 0.260906 0.270323 0.280831 0.290332 0.296430 0.301575 0.321228 0.330740 0.339580 0.346777 0.354657 0.364168 0.374346 0.383758 0.389587 0.395801 0.405551 0.411859 0.418852 0.429736 0.433841 0.450757 0.454749 0.480844 0.486152 0.494735 0.499112 0.517895 0.529246 0.555365 0.577046 0.590259 0.613856 0.617915 0.626590 0.641451 0.650585 0.659155 0.670445 0.695786 0.701810 0.724910 0.734847 0.748578 0.755642 0.790747 0.797138 0.810279 0.820292 0.834645 0.841207 0.849532 0.857076 0.886494 0.916197 0.917513 0.943615 0.954880 0.964957 0.992603 1.009038 1.033404 1.035105 1.051115 1.053765 1.072367 1.085011 1.105528 1.110150 1.159153 1.183075 1.228343 1.271230 1.287937 1.319138 1.357133 1.405056 1.470535 1.549888 1.583551 1.727192 1.782401 5.047499 5.064573 5.132921 7.248379 22.250340 22.466538 22.475903 22.500546 22.556325 22.565657 22.596454 22.643519 22.717471 22.770428 31.415726 41.402882 41.426012 41.466553 41.547146 41.551945 191.470144 121.098341 29.115606 29.116364 29.119142 29.119276 29.117263 22.048608 15.956967 15.956981 15.958543 15.954039 15.957220 15.953948 15.954584 15.954426 15.954698 15.953954 18.406737 17.468882 17.475115 17.476965 2.502484 2.507713 2.590749 2.847427 2.849963 1.911276 1.566582 1.843567 1.734339 1.636344 1.681584 1.870805 2.241172 1.806170 1.533395 1.699265 1.319205 1.554240 1.648770 1.465584 1.564413 1.704941 1.499513 1.459228 1.480209 1.367289 1.987859 1.483302 1.680924 1.702663 1.620302 1.501057 1.743482 1.245234 1.951009 1.911980 1.881193 1.661113 2.009958 2.341324 2.188492 2.251080 2.328577 1.184483 1.981941 2.463592 1.757037 3.131729 1.930740 1.780575 2.608589 2.594417 2.566460 2.180634 1.904207 1.581811 1.532548 1.264561 1.391488 1.278980 1.868854 1.356703 1.382834 1.371824 1.368144 1.385540 1.680681 1.921077 1.754236 1.471628 1.768765 1.451684 1.669871 1.282987 1.289999 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1.211760980772D+03 PT3812.800S 2018-04-10T12:09:07.000+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 27 28 29 30 S O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 1.249504 -0.236264 -0.566593 -0.572671 -0.458505 -0.231405 -0.637116 -0.389421 -0.273385 0.369972 -0.831718 -0.369414 -0.354492 0.239479 -0.335166 -0.323223 0.109210 0.291015 0.222478 0.221538 0.216302 0.328351 0.290183 0.293482 0.295906 0.272301 0.251701 0.270772 0.276631 0.380550 0.00000 -18.75649 -14.04719 -10.02995 -9.98171 -9.98008 -9.95755 -9.95681 -9.92423 -9.92220 -9.92057 -9.91692 -9.90948 -7.89442 -5.91443 -5.91270 -5.91135 -1.00649 -0.99117 -0.97894 -0.92549 -0.88796 -0.84450 -0.79019 -0.73027 -0.71382 -0.69160 -0.68045 -0.61617 -0.59199 -0.57821 -0.56326 -0.53168 -0.50263 -0.48192 -0.46830 -0.45483 -0.44245 -0.43706 -0.43246 -0.42097 -0.41103 -0.40318 -0.40031 -0.39165 -0.39058 -0.38609 -0.38297 -0.36632 -0.35500 -0.34170 -0.33370 -0.32184 -0.29613 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6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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0.75611 0.56063 0.91390 0.95740 0.72936 0.03748 0.16551 0.21937 1.17441 0.81397 0.75306 0.58496 0.93991 0.92818 0.73314 0.10360 0.07717 0.21765 1.17465 0.81387 0.80647 0.23664 0.88355 0.82855 0.72714 0.13580 0.10598 0.18068 0.49981 0.20894 0.50776 0.24812 0.51202 0.26067 0.51276 0.27172 0.49226 0.20084 0.50158 0.22634 0.50120 0.21463 0.50078 0.21868 0.50535 0.19877 0.51586 0.23990 0.50996 0.21619 0.51151 0.21597 0.47313 0.14494 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 1.016719 -0.264439 -0.543089 -0.541010 -0.448328 -0.256651 -0.469469 -0.440696 -0.292169 0.368764 -0.718730 -0.360017 -0.344021 0.250394 -0.328188 -0.326046 0.106680 0.291248 0.244123 0.227317 0.215514 0.306904 0.272082 0.284163 0.280542 0.295874 0.244238 0.273848 0.272519 0.381927 0.00000 1.43508999e+00 -2.04074988e+00 -1.07720710e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6476 -5.1871 -2.7380 6.9071 -86.3993 -103.7994 -113.0681 6.8846 -8.2743 1.0219 14.6897 -2.7105 -11.9792 6.8846 -8.2743 1.0219 -31.5837 -21.4044 -9.1894 4.2311 -1.9124 -39.3688 -48.9098 9.7113 8.3047 -1.9148 -5864.7933 -1147.7114 -296.3938 620.0313 -143.6317 314.4201 -1.7195 -148.6977 -13.1915 -1591.0442 -1375.6840 -248.4233 -28.8075 -9.6354 88.3894 0 -1216.5546346 4.922E-9 3.233E-5 10.9214268,-2.0151872,-8.9062396,5.118503,-6.1517308,0.7597797 C01 [X(C10H13N1O5S1)] 1.43509 -2.0407499 -1.0772071 @ 0.000105127 -0.000079734 0.000145578 -0.000001458 -0.000050824 0.000054764 0.000022580 0.000020392 -0.000062847 -0.000053598 0.000092653 -0.000067265 -0.000013371 -0.000019507 0.000008652 0.000001958 0.000018407 0.000018171 -0.000008879 -0.000029828 0.000015383 -0.000036562 -0.000036274 -0.000037408 0.000038249 0.000076397 0.000005477 -0.000025251 0.000037963 -0.000026430 -0.000068435 0.000000773 0.000013113 0.000009658 0.000001403 -0.000007742 0.000019604 -0.000017623 0.000008730 -0.000014763 0.000009043 0.000003650 -0.000008432 -0.000003393 0.000011559 -0.000009640 -0.000005106 0.000007939 -0.000005235 -0.000026188 -0.000032019 0.000009362 0.000009383 -0.000025980 0.000031595 0.000007842 0.000010089 0.000007288 -0.000018647 -0.000010984 -0.000013266 -0.000009045 -0.000006129 -0.000007502 0.000016220 -0.000021623 0.000002139 0.000004722 -0.000001627 0.000002786 0.000005897 0.000000866 0.000006782 0.000006062 0.000008739 0.000001875 -0.000004429 -0.000004627 0.000001281 0.000000634 -0.000008343 -0.000002803 -0.000003392 0.000001816 -0.000000562 0.000000000 -0.000004097 0.000009471 -0.000003800 0.000002595 246.17569999999984 AuxInfo=1/0/N:11,15,16,12,13,8,9,14,10,17,7,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:30SOO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s2s8;s2;s1;s10;s10;;s12s14;s13s14;s5s6s14;s8;s8;s9;s9;s7;s11;s11;s11;s12;s13;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000292033 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H13NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.17569999999984 0 1 AuxInfo=1/0/N:11,15,16,12,13,8,9,14,10,17,7,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:30SOO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s2s8;s2;s1;s10;s10;;s12s14;s13s14;s5s6s14;s8;s8;s9;s9;s7;s11;s11;s11;s12;s13;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14211.inp" -scrdir="/scratch/" chk=000292033-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 000292033 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000164 0.000047 0.043534 0.014520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.196577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1315.3672010416 204 472 204 68 68 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:11,15,16,12,13,8,9,14,10,17,7,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:30SOO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s2s8;s2;s1;s10;s10;;s12s14;s13s14;s5s6s14;s8;s8;s9;s9;s7;s11;s11;s11;s12;s13;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.128411 0.000000 1.628942 3.405024 0.000000 1.629736 3.203074 2.851649 0.000000 9.217976 6.420937 9.447174 8.428471 0.000000 8.726277 6.471965 9.027185 7.636525 2.322250 0.000000 1.932112 2.794072 2.861036 2.962629 9.039160 8.995947 0.000000 2.827418 2.379400 2.996424 3.907165 8.585150 8.831141 1.488209 0.000000 3.641853 1.466761 3.825713 4.195157 7.117002 7.553566 2.542770 1.537519 0.000000 4.298112 1.397426 4.575325 3.931718 5.038320 5.122620 4.102123 3.715303 2.480718 0.000000 1.898425 4.948462 2.852872 2.844977 11.010176 10.424822 2.894900 4.081077 5.225363 6.133523 0.000000 4.464470 2.372163 4.824656 3.629020 4.860793 4.310632 4.786001 4.721920 3.734943 1.419645 6.246877 0.000000 5.583309 2.488206 5.782651 5.313559 4.188024 4.894485 5.064483 4.424948 2.933396 1.418245 7.391068 2.471214 0.000000 6.847746 4.212151 7.121141 6.039868 2.406931 2.442958 6.837948 6.514091 5.162922 2.817945 8.639994 2.453922 2.454241 0.000000 5.835206 3.665535 6.169424 4.860271 3.718112 2.910216 6.144707 6.040135 4.907901 2.433079 7.578813 1.401362 2.835783 1.424214 0.000000 6.730077 3.746826 6.945651 6.216325 2.779217 3.708902 6.368567 5.818921 4.339458 2.436651 8.546209 2.835924 1.408847 1.417469 2.455377 0.000000 8.242797 5.690016 8.514351 7.319547 1.410177 1.256624 8.292942 7.992003 6.624213 4.297284 10.006836 3.789701 3.821975 1.479867 2.494746 2.534767 0.000000 2.709306 2.696028 2.270855 3.987400 8.932449 9.075024 2.101856 1.108409 2.177248 4.034610 3.986809 4.920342 4.836078 6.815017 6.257893 6.198991 8.285540 0.000000 3.718707 3.354285 3.862579 4.890061 9.266955 9.701964 2.106322 1.106265 2.179033 4.598921 4.630750 5.713442 5.087226 7.329913 6.984539 6.492206 8.793109 1.789521 0.000000 4.454561 2.132680 4.274501 5.085991 7.027375 7.680439 3.485055 2.188257 1.108256 2.829725 6.061576 4.163485 2.922047 5.263260 5.201758 4.286415 6.676006 2.464796 2.579992 0.000000 4.293386 2.116851 4.766994 4.667794 6.947631 7.551659 2.898295 2.205273 1.110653 2.759534 5.733357 4.040465 2.900049 5.161383 5.072069 4.231841 6.568241 3.111210 2.507569 1.806989 0.000000 2.383174 2.655198 3.591361 2.820920 8.484281 8.426097 1.041343 2.110879 2.586292 3.750634 3.381983 4.373194 4.680478 6.322189 5.654820 5.899453 7.737727 2.926265 2.703800 3.668808 2.612292 0.000000 2.450027 5.209013 3.754256 2.971997 11.059955 10.468110 3.023816 4.421871 5.469773 6.316122 1.098001 6.404714 7.536843 8.728911 7.686216 8.651564 10.064655 4.585038 4.902502 6.420252 5.778761 3.219410 0.000000 2.436974 5.555310 3.074958 3.067765 11.414833 10.635402 3.862526 4.951581 6.017445 6.650792 1.098858 6.570133 7.982018 9.014441 7.848018 9.061021 10.327037 4.698523 5.583308 6.802247 6.608988 4.318723 1.825984 0.000000 2.442373 5.284659 2.977391 3.742613 11.571605 11.152029 2.949465 3.931605 5.286244 6.583033 1.097015 6.887990 7.749730 9.232640 8.262872 8.995386 10.646434 3.753563 4.265472 6.023194 5.822441 3.668093 1.824219 1.829877 0.000000 3.759471 2.540928 4.201360 2.730753 5.855403 5.008979 4.466570 4.656705 4.001138 2.164474 5.457491 1.094346 3.446213 3.461727 2.193309 3.929439 4.686300 4.754085 5.720181 4.569452 4.429896 4.119053 5.641930 5.664963 6.190530 0.000000 5.868006 2.779544 6.000837 5.863447 4.819620 5.848050 5.034704 4.172569 2.639002 2.195030 7.611973 3.467032 1.094178 3.442336 3.929940 2.170180 4.702329 4.652784 4.625988 2.389870 2.463028 4.732118 7.767591 8.302469 7.828732 4.350791 0.000000 6.305207 4.546179 6.667838 5.137412 4.061518 2.579635 6.854640 6.894175 5.874022 3.434448 7.950385 2.175426 3.930213 2.172982 1.094675 3.438788 2.674979 7.057114 7.883841 6.215181 6.067626 6.354499 8.039103 8.092512 8.726877 2.550166 5.024319 0.000000 7.713005 4.654779 7.892724 7.268109 2.408072 4.006791 7.198939 6.541406 5.014753 3.433863 9.518611 3.929310 2.176720 2.170857 3.441939 1.093502 2.750713 6.955677 7.093932 4.818308 4.791268 6.729495 9.609425 10.077025 9.915315 5.022926 2.503768 4.332985 0.000000 10.099886 7.370228 10.334538 9.236461 0.994396 2.371170 9.983158 9.562870 8.103378 5.979173 11.877950 5.686509 5.177337 3.254324 4.445860 3.768720 1.962699 9.898467 10.256180 8.016610 7.930100 9.409056 11.913291 12.244698 12.474271 6.628857 5.810914 4.594692 3.374026 0.000000 C10H13NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.17569999999984 AuxInfo=1/0/N:11,15,16,12,13,8,9,14,10,17,7,5,6,3,4,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:30SOO1O1OO1NCCC3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;s7;s2s8;s2;s1;s10;s10;;s12s14;s13s14;s5s6s14;s8;s8;s9;s9;s7;s11;s11;s11;s12;s13;s15;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0604453 0.1622054 0.1465171 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= 44351 LenC2= 7441 LenP2D= 23691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1215.91765079655 -1215.50973911624 0.407911680315 -1215.89865290183 -0.388913785595 -1215.58403664327 0.314616258562 -1216.54075434826 -0.956717704992 -1216.52345701674 0.017297331525 -1216.54872992685 -0.025272910112 -1216.55461615374 -0.005886226887 -1216.55468855285 -0.000072399111 -1216.55479971021 -0.000111157360 -1216.55480970768 -0.000009997467 -1216.55466691079 0.000142796887 -1216.55466077648 0.000006134309 -1216.55466746649 -0.000006690009 -1216.55466752382 -0.000000057328 -1216.55466762117 -0.000000097352 -1216.55466764107 -0.000000019900 -1216.55466764342 -0.000000002356 -1216.55466764359 -0.000000000163 -1216.55466764362 -0.000000000035 -1216.55466764361 0.000000000011 -1216.55466764 21 1.211760865851e+03 -5.491720409741e+03 1.748037675205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941007. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.94D-15 1.08D-09 XBig12= 4.74D+02 1.57D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.94D-15 1.08D-09 XBig12= 1.92D+02 2.97D+00. 90 vectors produced by pass 2 Test12= 9.94D-15 1.08D-09 XBig12= 8.35D-01 1.61D-01. 90 vectors produced by pass 3 Test12= 9.94D-15 1.08D-09 XBig12= 5.75D-04 3.18D-03. 72 vectors produced by pass 4 Test12= 9.94D-15 1.08D-09 XBig12= 8.11D-08 4.03D-05. 10 vectors produced by pass 5 Test12= 9.94D-15 1.08D-09 XBig12= 7.49D-12 2.99D-07. 2 vectors produced by pass 6 Test12= 9.94D-15 1.08D-09 XBig12= 1.56D-15 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 444 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.000 -12.486 167.516 -3.893 -0.693 94.504 396.890 -58.190 390.906 -21.756 -0.680 209.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1649S 2018-04-10T12:16:06.000+02:00 -88.30317 -18.81075 -18.80267 -18.77481 -18.77330 -18.75649 -14.04719 -10.02995 -9.98173 -9.98008 -9.95755 -9.95681 -9.92424 -9.92222 -9.92059 -9.91694 -9.90950 -7.89442 -5.91443 -5.91270 -5.91134 -1.00649 -0.99118 -0.97894 -0.92549 -0.88796 -0.84450 -0.79021 -0.73028 -0.71383 -0.69161 -0.68045 -0.61617 -0.59199 -0.57821 -0.56327 -0.53168 -0.50264 -0.48192 -0.46830 -0.45483 -0.44246 -0.43707 -0.43246 -0.42097 -0.41103 -0.40318 -0.40031 -0.39165 -0.39059 -0.38609 -0.38298 -0.36632 -0.35501 -0.34171 -0.33370 -0.32184 -0.29613 -0.29090 -0.27743 -0.26766 -0.25185 -0.25068 -0.24547 -0.23873 -0.23347 -0.22694 -0.21042 -0.10636 -0.08133 -0.04769 -0.04573 -0.02029 0.00758 0.01019 0.02832 0.04527 0.05883 0.07568 0.08039 0.09465 0.10732 0.11145 0.12392 0.13873 0.14135 0.14393 0.14722 0.15516 0.16022 0.16378 0.16767 0.18475 0.19255 0.20508 0.20844 0.22530 0.22590 0.22997 0.23672 0.25019 0.26087 0.27029 0.28082 0.29033 0.29643 0.30154 0.32117 0.33072 0.33955 0.34675 0.35465 0.36415 0.37429 0.38375 0.38958 0.39580 0.40545 0.41186 0.41888 0.42973 0.43380 0.45068 0.45474 0.48083 0.48615 0.49474 0.49914 0.51790 0.52924 0.55536 0.57705 0.59025 0.61385 0.61792 0.62660 0.64146 0.65061 0.65916 0.67046 0.69578 0.70180 0.72492 0.73485 0.74857 0.75565 0.79075 0.79715 0.81028 0.82030 0.83465 0.84121 0.84953 0.85706 0.88650 0.91620 0.91751 0.94361 0.95488 0.96494 0.99260 1.00904 1.03340 1.03510 1.05109 1.05377 1.07236 1.08501 1.10553 1.11016 1.15914 1.18307 1.22833 1.27122 1.28790 1.31913 1.35712 1.40505 1.47053 1.54990 1.58354 1.72718 1.78239 5.04751 5.06455 5.13293 7.24838 22.25032 22.46653 22.47590 22.50055 22.55631 22.56564 22.59645 22.64351 22.71745 22.77041 31.41573 41.40289 41.42602 41.46656 41.54714 41.55195 191.47015 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O O N C C C C C C C C C C H H H H H H H H H H H H H 1.016807 -0.264394 -0.543132 -0.540994 -0.448301 -0.256652 -0.469486 -0.440717 -0.292129 0.368616 -0.718749 -0.360008 -0.343991 0.250313 -0.328198 -0.326009 0.106691 0.291253 0.244145 0.227306 0.215497 0.306892 0.272082 0.284163 0.280548 0.295876 0.244255 0.273872 0.272523 0.381920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S O O O O O N C C C C C C C C C C 1.016807 -0.264394 -0.543132 -0.540994 -0.066382 -0.256652 -0.162594 0.094682 0.150674 0.368616 0.118044 -0.064132 -0.099735 0.250313 -0.054325 -0.053486 0.106691 0.00000 -1.56660576e+00 1.95600738e+00 -1.05090016e+00 2.33999603e+02 -1.24861249e+01 1.67516210e+02 -3.89327561e+00 -6.93154157e-01 9.45042897e+01 -9.2102 -0.0012 0.0009 0.0020 4.6175 6.3713 23.0399 31.5502 36.8617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0034 31.4939 36.6588 61.4786 80.3390 96.7928 110.5150 131.7499 158.8636 169.6632 198.9271 210.8885 246.6112 252.4343 273.3737 289.0505 325.3779 336.4573 385.1587 411.4428 417.8375 445.3250 475.4971 497.7893 504.9844 584.9438 591.5250 596.1457 626.6065 685.6042 701.1719 756.5528 786.3180 804.4937 809.4211 826.5480 871.7885 884.4675 897.4363 917.5997 971.3366 984.8343 993.3468 1000.5721 1008.5922 1019.2119 1022.2979 1068.3781 1082.8559 1119.8646 1150.4970 1183.2427 1187.6544 1234.7589 1252.4286 1294.3830 1301.3111 1317.0607 1320.9476 1360.0444 1384.8449 1392.6004 1413.2532 1418.3591 1431.0317 1446.0924 1473.7171 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