Gaussian 09 GINC-KIMIK2026 CBGUSER 000212254 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:20,17,18,19,15,16,13,14,10,11,7,9,6,8,5,12,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1,20.1/rA:35O1OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s6;s6;s2s3s5;s9;s9;s10;s11;s15s16;s13;s14;s18s19;s5;s4;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8247.inp" -scrdir="/scratch/" chk=000212254.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 000212254 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 8 12 35 12 5 8 22 6 12 21 10 11 8 9 23 24 13 14 15 25 16 26 18 27 19 28 17 29 17 30 31 20 32 20 33 34 1.2183 1.3787 0.9954 1.2035 1.4748 1.401 1.0199 1.5159 1.5317 1.1393 1.4019 1.4018 1.517 1.501 1.1125 1.1172 1.4022 1.4038 1.3969 1.0923 1.3979 1.091 1.3982 1.0882 1.3966 1.0896 1.399 1.089 1.3985 1.0893 1.089 1.3979 1.0893 1.3993 1.0895 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 A57 A58 12 5 5 8 4 4 4 6 6 12 5 5 10 8 8 8 9 9 23 1 1 4 7 7 13 6 6 15 6 6 16 2 2 3 9 9 18 9 9 19 10 10 17 11 11 17 15 15 16 13 13 20 14 14 20 18 18 19 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 20 20 20 35 8 22 22 6 12 21 12 21 21 10 11 11 9 23 24 23 24 24 4 7 7 13 14 14 15 25 25 16 26 26 3 5 5 18 27 27 19 28 28 17 29 29 17 30 30 16 31 31 20 32 32 20 33 33 19 34 34 112.4923 120.2025 116.3731 122.2312 111.5808 109.2224 108.4368 110.6727 110.0993 106.6806 121.0105 118.9214 120.0529 113.7504 108.786 107.8909 111.7412 109.8655 104.3168 120.8596 123.4686 115.5931 120.3471 119.8003 119.8524 119.8814 120.0077 120.1104 119.8024 120.3247 119.8722 120.0916 111.3474 128.5603 119.8974 120.3664 119.7352 119.9324 120.0419 120.0256 120.1244 119.8596 120.016 120.1724 119.7826 120.045 119.9654 120.0205 120.014 120.2498 119.7715 119.9787 120.222 119.8129 119.9652 119.8458 120.1097 120.0445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 35 35 8 8 8 22 22 22 5 5 22 22 4 4 12 12 21 21 4 4 6 6 21 21 5 5 11 11 5 5 10 10 9 9 23 23 24 24 8 8 23 23 24 24 7 7 14 14 7 7 13 13 6 6 25 25 6 6 26 26 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 13 13 32 32 14 14 33 33 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 12 12 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 3 5 6 12 21 6 12 21 1 7 1 7 10 11 10 11 10 11 2 3 2 3 2 3 15 25 15 25 16 26 16 26 1 4 1 4 1 4 13 14 13 14 13 14 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 20 32 20 32 20 33 20 33 16 31 16 31 15 31 15 31 19 34 19 34 18 34 18 34 -1.2175 179.077 107.0925 -130.2258 -14.3344 -60.7037 61.9781 177.8695 5.1902 -177.9268 172.2526 -10.8644 71.2867 -107.2996 -50.5612 130.8524 -168.2559 13.1577 -44.361 135.9648 78.8621 -100.8121 -161.3695 18.9563 -178.8756 1.3826 -0.3051 179.953 178.9664 -0.7304 0.3662 -179.3306 -135.4373 47.7704 99.3134 -77.4788 -13.2854 169.9223 -113.4788 66.6892 10.18 -169.652 125.4668 -54.3652 -179.6797 -0.0419 0.1522 179.79 179.8022 -0.2974 -0.0306 179.8698 0.0625 -179.8928 179.8041 -0.1512 -0.1853 179.8434 179.5129 -0.4584 -0.1816 179.7722 -179.8217 0.1321 -0.0625 179.9468 -179.9629 0.0464 0.1184 -179.8622 -179.9265 0.093 -0.0567 179.9239 179.9146 -0.1049 0.0887 -179.98 -179.8651 0.0662 0.0338 -179.8976 -179.9755 0.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10201 LenP2D= 32909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.96D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00129 0.00251 0.00459 0.00709 0.01063 0.01469 0.01562 0.01930 0.01988 0.02071 0.02089 0.02094 0.02099 0.02101 0.02105 0.02106 0.02106 0.02109 0.02113 0.02113 0.02116 0.02120 0.02125 0.02137 0.02253 0.03688 0.04384 0.04678 0.05193 0.06065 0.06443 0.06544 0.10736 0.13657 0.15266 0.15919 0.15957 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16014 0.16034 0.16300 0.18039 0.18572 0.21974 0.21987 0.22003 0.22011 0.22069 0.22692 0.23454 0.23663 0.24308 0.24587 0.25149 0.25534 0.26572 0.27114 0.29265 0.30417 0.31748 0.31822 0.32198 0.32531 0.32908 0.34682 0.34741 0.34861 0.34880 0.34894 0.34916 0.34931 0.34984 0.35001 0.35034 0.35592 0.41614 0.41692 0.41743 0.41952 0.44416 0.44898 0.45298 0.45435 0.45621 0.45821 0.45930 0.46029 0.46123 0.48477 0.48905 0.51476 0.82012 1.01890 RFO step: Lambda=-1.45162153D-08. 1 2 3 0.01020617 0.00003760 0.00000000 0.00001449 0.00000006 0.00000006 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 R31 R32 R33 R34 R35 R36 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 A51 A52 A53 A54 A55 A56 A57 A58 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.39906 2.66179 1.88028 2.35223 2.78211 2.60857 1.93354 2.91261 2.88724 2.08598 2.67958 2.67445 2.92126 2.87029 2.08952 2.08919 2.68275 2.68457 2.66820 2.07210 2.67010 2.07036 2.67124 2.07311 2.67026 2.07314 2.67335 2.07092 2.67153 2.07025 2.07070 2.67254 2.07080 2.67338 2.07079 2.07054 1.91464 2.10397 2.07291 2.10567 1.97238 1.93758 1.86638 1.92637 1.88524 1.87131 2.11605 2.08055 2.08621 2.03884 1.84502 1.83998 1.93780 1.93911 1.85061 2.13635 2.11210 2.03467 2.10960 2.10613 2.06739 2.09725 2.09284 2.09310 2.09859 2.08519 2.09923 2.13568 1.94412 2.20296 2.10971 2.08324 2.09021 2.10914 2.08328 2.09074 2.09756 2.09222 2.09340 2.09690 2.09048 2.09580 2.08985 2.09651 2.09682 2.09640 2.09175 2.09502 2.09680 2.09148 2.09490 2.08694 2.09824 2.09799 -0.00876 -3.12106 1.59672 -2.51121 -0.47537 -1.50659 0.66865 2.70449 0.02418 -3.12925 3.12678 -0.02666 1.25343 -1.85864 -0.92791 2.24320 -2.96864 0.20247 -0.58424 2.58803 1.61679 -1.49413 -2.61704 0.55522 -3.11436 0.02688 -0.00238 3.13886 3.11397 -0.00758 0.00138 -3.12017 -3.09578 0.05747 1.02238 -2.10755 -0.93306 2.22020 -1.65906 1.46935 0.45790 -2.69688 2.51290 -0.64188 3.13026 -0.01845 0.00157 3.13604 -3.13039 0.01800 -0.00167 -3.13646 0.00042 -3.13821 -3.14082 0.00374 0.00157 -3.13847 3.12296 -0.01708 -0.00081 3.13473 -3.13525 0.00029 0.00101 -3.13486 3.13577 -0.00010 0.00253 -3.13943 3.14116 -0.00080 -0.00353 3.13844 3.13651 -0.00471 0.00011 3.13620 -3.13541 0.00067 -0.00021 -3.13630 3.13565 -0.00044 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 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 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00013 -0.00004 0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00005 -0.00004 0.00000 -0.00004 0.00004 0.00005 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00006 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00004 0.00000 -0.00003 0.00001 0.00001 0.00005 -0.00008 0.00003 0.00004 -0.00004 -0.00016 0.00011 0.00029 -0.00014 -0.00007 0.00018 -0.00019 0.00000 0.00009 -0.00009 0.00010 -0.00002 -0.00004 -0.00006 -0.00002 0.00000 0.00002 -0.00017 0.00018 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00007 0.00008 -0.00002 0.00003 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00033 -0.00038 -0.00180 -0.00157 -0.00168 -0.00162 -0.00139 -0.00150 0.00012 0.00048 -0.00007 0.00030 0.00288 0.00303 0.00289 0.00304 0.00290 0.00305 -0.00012 -0.00017 -0.00007 -0.00012 -0.00012 -0.00017 0.00013 0.00008 -0.00002 -0.00008 -0.00012 0.00006 0.00003 0.00021 -0.00474 -0.00510 -0.00471 -0.00507 -0.00465 -0.00501 0.00242 0.00224 0.00236 0.00217 0.00225 0.00206 -0.00010 -0.00002 0.00008 0.00016 0.00009 0.00014 -0.00009 -0.00004 -0.00001 0.00000 0.00004 0.00006 0.00000 0.00000 -0.00018 -0.00018 -0.00004 -0.00004 -0.00012 -0.00012 0.00005 0.00005 0.00000 0.00000 0.00004 0.00003 0.00003 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 -0.00006 0.00000 -0.00007 -0.00001 0.00006 -0.00001 0.00005 0.00003 0.00000 0.00000 -0.00002 0.00007 -0.00007 0.00000 -0.00003 -0.00006 0.00003 -0.00001 0.00002 0.00004 -0.00002 -0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00004 0.00001 -0.00006 0.00005 -0.00009 -0.00008 -0.00001 0.00016 0.00004 -0.00001 0.00007 -0.00007 -0.00001 0.00002 -0.00005 -0.00002 0.00012 -0.00005 -0.00003 -0.00001 -0.00010 0.00012 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 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-0.00006 -0.00001 0.00006 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00004 0.00000 -0.00006 0.00000 0.00000 0.00001 -0.00006 -0.00003 0.00009 -0.00013 -0.00024 0.00009 0.00045 -0.00010 -0.00008 0.00026 -0.00026 0.00000 0.00011 -0.00014 0.00008 0.00010 -0.00009 -0.00008 -0.00003 -0.00010 0.00014 -0.00022 0.00024 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00010 0.00011 -0.00005 0.00001 0.00004 0.00001 -0.00003 0.00003 0.00001 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00047 -0.00061 -0.00253 -0.00221 -0.00239 -0.00254 -0.00223 -0.00240 0.00012 0.00092 0.00013 0.00093 0.00380 0.00404 0.00386 0.00411 0.00377 0.00402 -0.00014 -0.00029 -0.00015 -0.00030 -0.00007 -0.00023 0.00019 0.00017 -0.00005 -0.00008 -0.00018 0.00000 0.00005 0.00024 -0.00809 -0.00887 -0.00818 -0.00897 -0.00806 -0.00885 0.00241 0.00241 0.00238 0.00238 0.00228 0.00229 0.00001 0.00007 0.00001 0.00006 0.00001 0.00013 0.00001 0.00013 0.00003 0.00003 0.00006 0.00006 -0.00003 -0.00003 -0.00022 -0.00022 -0.00001 0.00000 -0.00006 -0.00005 -0.00003 0.00005 -0.00014 -0.00007 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00003 0.00005 -0.00005 -0.00003 2.39911 2.66178 1.88028 2.35223 2.78231 2.60847 1.93357 2.91259 2.88715 2.08599 2.67955 2.67452 2.92126 2.87027 2.08945 2.08927 2.68279 2.68454 2.66822 2.07209 2.67007 2.07034 2.67117 2.07310 2.67032 2.07315 2.67331 2.07092 2.67155 2.07024 2.07069 2.67258 2.07079 2.67333 2.07078 2.07054 1.91465 2.10390 2.07288 2.10576 1.97225 1.93734 1.86647 1.92683 1.88514 1.87123 2.11631 2.08029 2.08621 2.03895 1.84488 1.84007 1.93790 1.93901 1.85053 2.13632 2.11201 2.03480 2.10937 2.10637 2.06737 2.09725 2.09285 2.09309 2.09858 2.08509 2.09934 2.13563 1.94413 2.20301 2.10971 2.08321 2.09024 2.10915 2.08332 2.09069 2.09757 2.09222 2.09340 2.09691 2.09046 2.09581 2.08985 2.09651 2.09682 2.09640 2.09177 2.09499 2.09678 2.09147 2.09492 2.08695 2.09823 2.09799 -0.00923 -3.12167 1.59420 -2.51342 -0.47776 -1.50914 0.66643 2.70209 0.02430 -3.12833 3.12691 -0.02572 1.25723 -1.85460 -0.92405 2.24731 -2.96487 0.20649 -0.58438 2.58773 1.61665 -1.49443 -2.61711 0.55500 -3.11416 0.02705 -0.00243 3.13878 3.11378 -0.00758 0.00143 -3.11993 -3.10387 0.04860 1.01420 -2.11652 -0.94112 2.21135 -1.65665 1.47176 0.46028 -2.69450 2.51518 -0.63959 3.13028 -0.01839 0.00158 3.13610 -3.13038 0.01813 -0.00166 -3.13634 0.00046 -3.13818 -3.14076 0.00380 0.00154 -3.13850 3.12274 -0.01730 -0.00082 3.13473 -3.13531 0.00024 0.00099 -3.13481 3.13563 -0.00017 0.00252 -3.13942 3.14115 -0.00078 -0.00352 3.13842 3.13652 -0.00473 0.00010 3.13617 -3.13544 0.00063 -0.00019 -3.13626 3.13560 -0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.034192 0.010212 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.341118e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 7 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 8 12 35 12 5 8 22 6 12 21 10 11 8 9 23 24 13 14 15 25 16 26 18 27 19 28 17 29 17 30 31 20 32 20 33 34 1.2695 1.4086 0.995 1.2447 1.4722 1.3804 1.0232 1.5413 1.5279 1.1039 1.418 1.4153 1.5459 1.5189 1.1057 1.1056 1.4196 1.4206 1.412 1.0965 1.413 1.0956 1.4136 1.097 1.413 1.0971 1.4147 1.0959 1.4137 1.0955 1.0958 1.4142 1.0958 1.4147 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 A53 A54 A55 A56 A57 A58 12 5 5 8 4 4 4 6 6 12 5 5 10 8 8 8 9 9 23 1 1 4 7 7 13 6 6 15 6 6 16 2 2 3 9 9 18 9 9 19 10 10 17 11 11 17 15 15 16 13 13 20 14 14 20 18 18 19 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 20 20 20 35 8 22 22 6 12 21 12 21 21 10 11 11 9 23 24 23 24 24 4 7 7 13 14 14 15 25 25 16 26 26 3 5 5 18 27 27 19 28 28 17 29 29 17 30 30 16 31 31 20 32 32 20 33 33 19 34 34 109.7008 120.5484 118.7689 120.6459 113.0091 111.0152 106.9355 110.373 108.0165 107.2184 121.2407 119.2067 119.5312 116.8171 105.7119 105.4234 111.0276 111.1026 106.0323 122.404 121.0147 116.5778 120.871 120.6723 118.4525 120.1633 119.9112 119.9255 120.2405 119.4725 120.277 122.3656 111.3898 126.2206 120.8773 119.361 119.7605 120.8449 119.3634 119.7906 120.1813 119.8753 119.9432 120.1435 119.7758 120.0806 119.7398 120.1214 120.1388 120.1146 119.8486 120.0359 120.1376 119.833 120.0287 119.573 120.2201 120.2061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 35 35 8 8 8 22 22 22 5 5 22 22 4 4 12 12 21 21 4 4 6 6 21 21 5 5 11 11 5 5 10 10 9 9 23 23 24 24 8 8 23 23 24 24 7 7 14 14 7 7 13 13 6 6 25 25 6 6 26 26 9 9 27 27 9 9 28 28 10 10 29 29 11 11 30 30 13 13 32 32 14 14 33 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 12 12 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 12 12 12 12 12 12 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 3 5 6 12 21 6 12 21 1 7 1 7 10 11 10 11 10 11 2 3 2 3 2 3 15 25 15 25 16 26 16 26 1 4 1 4 1 4 13 14 13 14 13 14 18 27 18 27 19 28 19 28 17 29 17 29 17 30 17 30 20 32 20 32 20 33 20 33 16 31 16 31 15 31 15 31 19 34 19 34 18 34 18 -0.5021 -178.8236 91.4855 -143.882 -27.237 -86.3215 38.3111 154.9561 1.3856 -179.2929 179.1512 -1.5273 71.8163 -106.4924 -53.1653 128.5261 -170.0906 11.6008 -33.4743 148.2831 92.6355 -85.6071 -149.9454 31.812 -178.4394 1.5403 -0.1362 179.8435 178.4171 -0.4345 0.0792 -178.7725 -177.3753 3.2931 58.5778 -120.7538 -53.4604 127.208 -95.0571 84.1874 26.2355 -154.52 143.9784 -36.777 179.351 -1.0573 0.09 179.6817 -179.3582 1.0315 -0.0957 -179.706 0.0242 -179.8062 -179.9554 0.2141 0.0901 -179.8211 178.9324 -0.9787 -0.0465 179.6067 -179.6366 0.0166 0.058 -179.6143 179.6667 -0.0056 0.145 -179.8762 179.9753 -0.0458 -0.2021 179.8191 179.7088 -0.27 0.0066 179.6911 -179.6459 0.0386 -0.0123 -179.6969 179.6593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,17,18,19,15,16,13,14,10,11,7,9,6,8,5,12,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1,20.1/rA:35O1OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s6;s6;s2s3s5;s9;s9;s10;s11;s15s16;s13;s14;s18s19;s5;s4;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724075 0.000000 4.614383 2.238991 0.000000 2.279966 2.716072 3.516742 0.000000 2.779237 2.405055 2.468282 1.474767 0.000000 3.733517 3.091115 3.366486 2.473318 1.515863 0.000000 2.413352 4.885731 5.743144 2.469910 3.848634 4.689868 0.000000 1.218334 4.034378 4.492260 1.401014 2.493308 3.456612 1.517032 0.000000 3.565570 5.093167 6.393502 2.930150 4.331320 4.783049 1.500967 2.527536 0.000000 4.890670 3.005878 3.929620 3.162030 2.540221 1.401874 5.320856 4.348738 5.064572 0.000000 3.944567 4.446001 4.275581 3.445816 2.513569 1.401768 5.306348 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2.755807 3.433617 2.179471 4.780175 5.597656 5.707307 3.435353 1.097061 5.445725 6.174976 6.110644 3.919184 2.177291 3.442847 5.448746 3.186987 3.767649 2.560543 4.605410 6.006443 4.343068 0.000000 6.621189 5.076457 5.734536 5.270976 4.753652 3.444779 7.045308 6.182967 6.915461 2.176249 3.920911 5.086479 7.800311 6.253701 1.095883 3.439651 2.179431 8.075783 6.591072 7.519183 5.579081 5.216276 8.060310 7.142560 2.504846 5.016361 8.485349 5.771670 0.000000 5.283810 6.668106 6.088539 5.560229 4.725851 3.442679 6.996516 5.751453 7.760144 3.921333 2.175790 5.757662 8.883558 7.639531 3.440397 1.095527 2.179746 9.771355 8.653423 9.670904 4.674035 6.243040 7.740852 6.830632 5.017836 2.509435 9.214043 6.950436 4.346759 0.000000 6.704393 6.683064 6.663237 6.183334 5.472228 3.931411 7.764066 6.723871 8.083927 3.442987 3.442968 6.198942 9.181802 7.568014 2.181247 2.180568 1.095766 9.750965 8.246151 9.325753 5.898266 6.508737 8.711842 7.626264 4.347438 4.350063 9.749662 6.851456 2.511567 2.512994 0.000000 6.759330 5.389637 7.351432 5.307490 6.502923 7.514496 4.732572 5.582307 3.453522 7.508588 8.708288 6.398356 2.177356 3.917935 8.691604 9.746493 9.742975 1.095819 3.439317 2.179988 7.113181 4.498323 4.790364 5.531315 6.760141 8.945803 2.503504 5.014976 8.928647 10.686708 10.682246 0.000000 6.632809 5.817592 7.952371 5.168714 6.294740 6.406762 4.730313 5.476714 3.453633 5.866785 7.420343 6.736460 3.917473 2.176715 6.467249 7.902549 7.475699 3.439192 1.095812 2.180308 7.184752 4.371290 5.567378 4.832204 5.274999 8.016430 5.014492 2.503233 6.402725 8.807847 8.120941 4.347320 0.000000 7.566724 5.872302 8.139756 5.878561 7.034061 7.585974 5.466222 6.308538 3.947372 7.160207 8.800870 7.046103 3.444162 3.444131 8.053522 9.540995 9.208718 2.181851 2.182104 1.095682 7.887071 4.921212 5.956747 5.956861 6.334890 9.295293 4.348009 4.348185 8.016746 10.521396 9.982936 2.514232 2.514326 0.000000 5.750095 0.995000 2.413056 3.650227 3.295707 4.075549 5.759255 4.962088 5.361975 3.986532 5.393438 1.979642 5.201780 5.682991 5.251660 6.386078 6.329578 5.385937 5.852753 5.712303 4.052776 3.254526 6.232667 6.656394 3.248171 5.828560 5.350097 6.159608 5.592124 7.397308 7.309474 5.663193 6.434244 6.205110 0.000000 0.4895985 0.2041651 0.1985860 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= 227 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 10076 LenP2D= 32421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.63D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 225 225 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.590826393586 -897.514523882388 0.076302511198 -897.816588831026 -0.302064948638 -897.871749293917 -0.055160462892 -897.979463566830 -0.107714272912 -897.984124532039 -0.004660965209 -897.984496749392 -0.000372217354 -897.984698012158 -0.000201262766 -897.984704742069 -0.000006729910 -897.984846181368 -0.000141439299 -897.984846431427 -0.000000250060 -897.984846506992 -0.000000075564 -897.984846746993 -0.000000240002 -897.984846781731 -0.000000034738 -897.984846784221 -0.000000002490 -897.984846784342 -0.000000000121 -897.984846784349 -0.000000000007 -897.984846784384 -0.000000000035 -897.984846784 18 8.945080104020e+02 -5.039273115862e+03 1.774534746781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.84186827e-01 -1.14568977e+00 -1.26716445e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027259890 0.023710410 0.061372883 -0.020852118 -0.009296842 -0.022080232 0.060631777 0.034875691 0.010550594 -0.000914117 0.001597606 0.006445714 0.004370683 0.016820887 0.007738201 0.001890296 0.008133780 0.002870548 -0.012801151 0.014952061 0.007067835 -0.011253206 -0.019615498 -0.053663381 0.001536183 0.009152044 -0.001039370 -0.002556308 0.000146025 -0.009514569 0.001551238 0.003163675 0.006340534 -0.039450931 -0.021708830 0.004691167 -0.000167226 0.001513647 -0.003264750 0.001318779 -0.001633928 0.004983213 -0.001424927 -0.006033934 -0.007132160 0.002020259 -0.003305119 0.009990824 0.001770623 -0.010801091 0.001565887 -0.003955582 -0.000972763 -0.011418907 -0.000560360 -0.008506838 0.007137043 -0.004920221 -0.008411963 -0.004156329 -0.009935994 -0.010049109 -0.016903771 -0.004059024 0.001203310 -0.001051948 0.001809770 -0.004370379 -0.000802228 0.007562655 -0.003094042 -0.003716593 -0.000050838 0.000236948 -0.001382406 0.000129120 0.003070932 0.001648761 0.000799188 0.005280935 -0.002336096 0.001719004 0.000747752 0.004296928 -0.000375456 -0.003100176 -0.003390887 0.001070971 -0.001635300 0.003889649 0.000848206 -0.004582481 0.000778135 -0.001792380 -0.000320214 -0.004299856 -0.000605069 -0.003554797 0.002369212 -0.002369049 -0.004013004 -0.001846312 0.001755316 0.000400604 0.004262667 0.061372883 0.013544837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -898.000528934115 -898.000632146987 -0.000103212872 -898.000631700001 0.000000446986 -898.000675818364 -0.000044118363 -898.000675594740 0.000000223623 -898.000676068115 -0.000000473374 -898.000676227299 -0.000000159184 -898.000676268442 -0.000000041143 -898.000676269173 -0.000000000731 -898.000676269345 -0.000000000172 -898.000676269360 -0.000000000016 -898.000676269375 -0.000000000015 -898.000676269 12 8.935782914434e+02 -4.999284351690e+03 1.755044403589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.828746 -18.783044 -18.732291 -14.031312 -10.053889 -10.003835 -9.969454 -9.928246 -9.926892 -9.917699 -9.917620 -9.916855 -9.916530 -9.916075 -9.915869 -9.913126 -9.912696 -9.912578 -9.911291 -9.910127 -1.033042 -0.954414 -0.947641 -0.854578 -0.790320 -0.783137 -0.729920 -0.707101 -0.684841 -0.680781 -0.663025 -0.641280 -0.586534 -0.556748 -0.553703 -0.548906 -0.537063 -0.530824 -0.492964 -0.476126 -0.472646 -0.433523 -0.428336 -0.425815 -0.422980 -0.421599 -0.406392 -0.400357 -0.386797 -0.385997 -0.380962 -0.377853 -0.370605 -0.363281 -0.356474 -0.345328 -0.330410 -0.328511 -0.323574 -0.312695 -0.311947 -0.305677 -0.302084 -0.291730 -0.255576 -0.238685 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H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13251 0.85920 0.97053 0.86685 1.21805 1.06110 1.10020 0.37546 0.37096 0.32820 1.13236 0.85941 0.95127 0.89004 1.19110 1.24135 1.01501 0.42680 0.49325 0.23891 1.13255 0.85912 0.98116 0.84681 1.06587 1.02882 1.27669 0.26423 0.33945 0.40103 1.15916 0.83111 0.82426 0.72181 0.94748 1.12725 1.03859 0.13424 0.39596 0.20619 1.17427 0.81401 0.72751 0.69160 0.79576 0.94996 0.88662 0.04753 0.15558 0.09551 1.17441 0.81394 0.75643 0.38561 0.82103 0.88004 0.87822 0.07041 -0.21663 -0.09298 1.17421 0.81411 0.72149 0.72178 0.85365 0.93385 0.91478 0.09088 0.23930 0.18529 1.17458 0.81414 0.79306 0.25352 0.90601 0.75169 0.81178 0.04668 0.14045 0.07729 1.17440 0.81397 0.75378 0.40702 0.80395 0.90774 0.87031 0.13598 -0.19584 -0.07773 1.17438 0.81403 0.75112 0.56562 0.81256 0.91121 0.89253 0.23879 0.01066 0.22035 1.17440 0.81403 0.75522 0.56035 0.79671 0.94229 0.87110 0.18544 0.17168 0.13886 1.17469 0.81383 0.80870 0.26284 0.79864 0.72752 0.89036 0.09595 0.16438 0.11345 1.17441 0.81406 0.75278 0.54769 0.79919 0.93165 0.87684 0.19359 0.21531 0.08427 1.17440 0.81406 0.75224 0.54952 0.80206 0.91172 0.89548 0.20701 0.07261 0.19909 1.17441 0.81414 0.75573 0.52222 0.80118 0.93086 0.87260 0.16146 0.11686 0.06976 1.17442 0.81414 0.75598 0.52718 0.80585 0.90971 0.88856 0.21596 -0.04433 0.17700 1.17443 0.81417 0.75636 0.53600 0.80116 0.92939 0.86927 0.18425 0.09872 0.07683 1.17442 0.81416 0.75628 0.52183 0.79551 0.91467 0.89168 0.19537 0.00571 0.15238 1.17442 0.81416 0.75632 0.52119 0.79252 0.93506 0.87434 0.17576 0.15175 0.02738 1.17442 0.81418 0.75525 0.53847 0.80181 0.91094 0.88877 0.21779 0.01554 0.12247 0.50304 0.20469 0.48297 0.14410 0.50677 0.24430 0.50607 0.24351 0.51432 0.23477 0.51352 0.23345 0.51551 0.24612 0.51496 0.24280 0.51589 0.25871 0.51553 0.25411 0.51565 0.25364 0.51573 0.25545 0.51566 0.25482 0.51554 0.25401 0.47008 0.14048 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 31 32 33 34 35 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.283077 -0.439506 -0.195731 -0.386040 -0.338337 0.529507 -0.649337 0.230807 0.406424 -0.391255 -0.410074 0.149635 -0.389787 -0.378181 -0.219229 -0.224478 -0.240569 -0.222004 -0.222925 -0.239633 0.292273 0.372930 0.248927 0.250422 0.250907 0.253034 0.238366 0.242242 0.225393 0.230364 0.230701 0.228821 0.229520 0.230451 0.389437 0.00000 -1.06615673e+00 -1.16805076e+00 -1.06115314e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7099 -2.9689 -2.6972 4.8407 -119.9112 -111.7093 -109.2411 -7.7929 9.8030 -5.0256 -6.2906 1.9113 4.3794 -7.7929 9.8030 -5.0256 -13.9675 -38.2961 -17.6185 -8.2083 -28.2178 33.6607 -2.9236 -20.0882 1.2868 0.1670 -5319.5337 -1573.6279 -1408.2637 433.2142 -178.6301 342.6499 109.0397 -410.1957 88.7608 -1031.5195 -966.6191 -573.8453 58.3470 -93.2513 91.2714 0 -898.0006763 3.378E-9 1.151E-5 -4.6769417,1.4209687,3.2559729,-5.7938488,7.2883016,-3.7364221 C01 [X(C16H15N1O3)] -1.0661567 -1.1680508 -1.0611531 @ -0.000003920 0.000009181 0.000017015 -0.000004101 -0.000000748 -0.000005794 -0.000026277 -0.000006706 -0.000000958 -0.000016953 0.000005454 0.000035713 0.000041350 -0.000039853 -0.000012825 -0.000023766 0.000007891 -0.000018121 -0.000024076 0.000017263 0.000013576 0.000004824 -0.000010497 -0.000054151 0.000004757 0.000007766 -0.000011015 0.000003864 -0.000000769 0.000007502 0.000001397 -0.000008223 0.000010236 0.000021642 0.000016613 0.000014804 0.000000179 -0.000002710 0.000007351 0.000004543 -0.000006513 -0.000006050 0.000005076 0.000002911 0.000006517 -0.000003984 0.000005188 -0.000003038 -0.000004195 -0.000001241 -0.000007733 0.000001982 -0.000002972 0.000005131 -0.000000554 0.000002049 -0.000007397 0.000002588 0.000003182 0.000001377 -0.000003154 0.000011629 0.000007054 0.000001949 -0.000003172 -0.000001632 0.000012492 -0.000006287 0.000001450 -0.000000825 -0.000010730 0.000002903 0.000003355 0.000001693 0.000001395 0.000000789 -0.000001326 -0.000000368 -0.000004331 -0.000002793 0.000000599 -0.000002779 0.000001558 -0.000001218 0.000001150 0.000002576 0.000000118 -0.000001229 -0.000001036 -0.000002353 -0.000002172 0.000001763 -0.000001534 0.000002188 -0.000000512 0.000002297 0.000000872 0.000002425 -0.000001094 0.000003284 0.000001642 0.000000295 0.000004034 0.000005305 -0.000000055 254.17609999999985 AuxInfo=1/0/N:20,17,18,19,15,16,13,14,10,11,7,9,6,8,5,12,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1,20.1/rA:35O1OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s6;s6;s2s3s5;s9;s9;s10;s11;s15s16;s13;s14;s18s19;s5;s4;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000212254 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,17,18,19,15,16,13,14,10,11,7,9,6,8,5,12,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1,20.1/rA:35O1OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s6;s6;s2s3s5;s9;s9;s10;s11;s15s16;s13;s14;s18s19;s5;s4;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25147.inp" -scrdir="/scratch/" chk=000212254-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 000212254 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000119 0.000035 0.086503 0.029170 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.227210e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.6609419385 230 540 230 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 35 35 35 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 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,17,18,19,15,16,13,14,10,11,7,9,6,8,5,12,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1,20.1/rA:35O1OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s6;s6;s2s3s5;s9;s9;s10;s11;s15s16;s13;s14;s18s19;s5;s4;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.841892 0.000000 4.944505 2.326063 0.000000 2.322805 2.684105 3.610625 0.000000 2.815975 2.426556 2.476140 1.472228 0.000000 3.531769 3.260198 3.273142 2.513347 1.541285 0.000000 2.454344 4.866591 5.966839 2.490918 3.870211 4.675744 0.000000 1.269527 4.024644 4.689946 1.380397 2.477662 3.349788 1.545866 0.000000 3.780547 4.557753 6.183272 2.852251 4.317803 5.086344 1.518893 2.610616 0.000000 4.694499 3.277327 3.855356 3.227313 2.579373 1.417974 5.310261 4.245338 5.358283 0.000000 3.618404 4.611472 4.147904 3.491982 2.550944 1.415260 5.277059 3.891688 5.977272 2.447837 0.000000 4.161081 1.408558 1.244744 2.472878 1.527861 2.519825 4.889409 3.687086 5.015365 3.054080 3.663342 0.000000 4.670894 4.591629 6.319591 3.541909 4.919361 5.929587 2.556414 3.515100 1.419648 6.177020 6.954708 5.248492 0.000000 4.568466 4.876221 6.715888 3.425247 4.765318 5.148522 2.554729 3.421154 1.420613 5.082480 6.059042 5.481121 2.440336 0.000000 5.669968 4.628830 5.041851 4.509166 3.874174 2.452802 6.359796 5.355405 6.429987 1.411951 2.825031 4.393885 7.366348 5.944611 0.000000 4.818009 5.652911 5.270230 4.702747 3.856368 2.452272 6.332281 5.080235 6.954042 2.825816 1.412958 4.838202 8.029565 6.797825 2.446238 0.000000 5.725676 5.663216 5.648900 5.121154 4.376498 2.835648 6.815700 5.711591 7.157280 2.450163 2.449737 5.136394 8.215161 6.751169 1.414675 1.413713 0.000000 5.973012 4.945190 6.958999 4.525312 5.806052 6.706520 3.858371 4.758313 2.464405 6.686578 7.860515 5.897379 1.413560 2.822139 7.820879 8.845192 8.831595 0.000000 5.892608 5.210826 7.321184 4.434028 5.675553 6.025410 3.856689 4.688713 2.464397 5.688762 7.078557 6.105468 2.821681 1.413040 6.496572 7.741865 7.486246 2.444647 0.000000 6.495676 5.245739 7.436799 4.907058 6.145264 6.752505 4.370541 5.244730 2.851700 6.468886 7.919238 6.299660 2.450365 2.450585 7.427561 8.719214 8.503965 1.414247 1.414694 0.000000 2.407251 3.291614 2.651301 2.081520 1.103852 2.155568 4.070844 2.554009 4.829951 3.454499 2.590220 2.133384 5.415784 5.468964 4.605529 3.999900 4.825083 6.459022 6.503378 6.946928 0.000000 3.237086 2.318952 3.893925 1.023187 2.159705 3.040370 2.641930 2.095782 2.412466 3.335543 4.215168 2.672861 2.943091 2.834056 4.634411 5.302933 5.479073 3.704311 3.617780 3.996013 2.976978 0.000000 2.712268 5.414285 6.329073 3.172823 4.456434 5.458237 1.105728 2.130281 2.175989 6.225054 5.995429 5.368394 2.699077 3.436049 7.331989 7.138452 7.741233 4.095191 4.614663 4.881276 4.452182 3.389637 0.000000 2.675630 5.720260 6.759297 3.207856 4.475789 4.995277 1.105550 2.126259 2.176795 5.601203 5.381352 5.673996 3.402869 2.741554 6.461266 6.271671 6.766304 4.590594 4.122869 4.881643 4.634490 3.436384 1.766380 0.000000 5.088485 2.611895 3.765169 3.191184 2.788583 2.182571 5.280627 4.394228 5.038578 1.096506 3.442161 2.860122 5.678687 4.713424 2.177305 3.922319 3.442778 6.000158 5.094262 5.733925 3.830437 2.972711 6.190518 5.708175 0.000000 3.145591 5.047589 4.285535 3.639770 2.734568 2.174629 5.203584 3.751271 6.135986 3.438668 1.095585 3.929186 7.083711 6.429240 3.920485 2.181219 3.443798 8.130939 7.566146 8.349476 2.315838 4.530440 5.756960 5.300336 4.344750 0.000000 4.598907 4.804480 6.245952 3.758616 5.045240 6.252655 2.758953 3.599037 2.178562 6.692413 7.216976 5.304420 1.097042 3.435475 7.958763 8.404828 8.737331 2.177416 3.918706 3.442404 5.353951 3.358728 2.479992 3.713467 6.250341 7.198889 0.000000 4.411471 5.279579 6.942542 3.560436 4.774300 4.867294 2.755807 3.433617 2.179470 4.780174 5.597655 5.707307 3.435352 1.097060 5.445725 6.174976 6.110644 3.919185 2.177290 3.442846 5.448745 3.186987 3.767649 2.560543 4.605409 6.006442 4.343068 0.000000 6.621190 5.076457 5.734536 5.270977 4.753652 3.444780 7.045308 6.182968 6.915461 2.176249 3.920912 5.086480 7.800311 6.253702 1.095883 3.439652 2.179431 8.075784 6.591072 7.519183 5.579082 5.216276 8.060310 7.142561 2.504846 5.016361 8.485350 5.771670 0.000000 5.283810 6.668106 6.088539 5.560230 4.725851 3.442680 6.996516 5.751453 7.760145 3.921334 2.175790 5.757662 8.883558 7.639531 3.440398 1.095527 2.179746 9.771356 8.653422 9.670904 4.674036 6.243040 7.740852 6.830633 5.017836 2.509435 9.214043 6.950436 4.346760 0.000000 6.704393 6.683063 6.663237 6.183334 5.472228 3.931411 7.764065 6.723871 8.083927 3.442987 3.442968 6.198942 9.181801 7.568013 2.181247 2.180568 1.095765 9.750965 8.246150 9.325752 5.898266 6.508737 8.711842 7.626264 4.347437 4.350063 9.749662 6.851455 2.511567 2.512994 0.000000 6.759330 5.389636 7.351432 5.307490 6.502923 7.514495 4.732572 5.582307 3.453522 7.508588 8.708287 6.398356 2.177356 3.917935 8.691603 9.746494 9.742976 1.095818 3.439317 2.179988 7.113180 4.498324 4.790364 5.531316 6.760141 8.945803 2.503504 5.014976 8.928648 10.686709 10.682246 0.000000 6.632809 5.817592 7.952371 5.168714 6.294741 6.406762 4.730314 5.476714 3.453632 5.866785 7.420343 6.736460 3.917473 2.176715 6.467249 7.902549 7.475699 3.439192 1.095813 2.180308 7.184752 4.371290 5.567378 4.832205 5.274999 8.016430 5.014492 2.503233 6.402726 8.807847 8.120940 4.347320 0.000000 7.566724 5.872302 8.139756 5.878561 7.034061 7.585974 5.466222 6.308538 3.947372 7.160207 8.800870 7.046103 3.444162 3.444131 8.053522 9.540996 9.208718 2.181851 2.182105 1.095682 7.887070 4.921212 5.956747 5.956861 6.334890 9.295293 4.348009 4.348185 8.016746 10.521397 9.982936 2.514232 2.514326 0.000000 5.750095 0.995000 2.413056 3.650227 3.295707 4.075549 5.759255 4.962088 5.361975 3.986532 5.393438 1.979642 5.201779 5.682991 5.251659 6.386078 6.329579 5.385938 5.852753 5.712303 4.052776 3.254526 6.232667 6.656394 3.248171 5.828560 5.350097 6.159608 5.592124 7.397308 7.309473 5.663193 6.434245 6.205110 0.000000 C16H15NO3 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 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,17,18,19,15,16,13,14,10,11,7,9,6,8,5,12,4,1,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.3,18.1,20.1/rA:35O1OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;;s1s4s7;s7;s6;s6;s2s3s5;s9;s9;s10;s11;s15s16;s13;s14;s18s19;s5;s4;s7;s7;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4895984 0.2041651 0.1985860 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= 11325 NPrTT= 58435 LenC2= 10076 LenP2D= 32421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.63D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -897.612541247834 -897.435225520539 0.177315727295 -897.812162795784 -0.376937275244 -897.845640227977 -0.033477432194 -897.988259362554 -0.142619134576 -897.998866001539 -0.010606638985 -898.000345406606 -0.001479405067 -898.000667558069 -0.000322151463 -898.000681404614 -0.000013846545 -898.000596701777 0.000084702837 -898.000596746084 -0.000000044307 -898.000597125425 -0.000000379342 -898.000597350308 -0.000000224883 -898.000597421126 -0.000000070818 -898.000597427444 -0.000000006318 -898.000597427496 -0.000000000052 -898.000597427573 -0.000000000077 -898.000597427538 0.000000000035 -898.000597428 18 8.935786613567e+02 -4.999285010641e+03 1.755044809918e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036412. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.80D+02 5.63D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.03D+02 3.28D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 3.75D-01 6.71D-02. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.81D-04 1.11D-03. 83 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.90D-08 1.30D-05. 11 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.63D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.01D-15 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 517 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.704 -27.150 164.943 31.132 15.028 177.112 313.096 -57.998 319.089 91.879 48.987 369.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2981.900S 2017-11-18T20:43:19.000+01:00 -18.82875 -18.78304 -18.73228 -14.03131 -10.05389 -10.00383 -9.96946 -9.92824 -9.92688 -9.91769 -9.91762 -9.91685 -9.91652 -9.91608 -9.91587 -9.91311 -9.91268 -9.91257 -9.91128 -9.91011 -1.03304 -0.95441 -0.94764 -0.85458 -0.79031 -0.78312 -0.72992 -0.70710 -0.68484 -0.68078 -0.66302 -0.64128 -0.58654 -0.55675 -0.55370 -0.54890 -0.53706 -0.53082 -0.49296 -0.47611 -0.47263 -0.43352 -0.42834 -0.42581 -0.42298 -0.42160 -0.40639 -0.40036 -0.38680 -0.38600 -0.38096 -0.37785 -0.37060 -0.36328 -0.35647 -0.34532 -0.33041 -0.32851 -0.32357 -0.31269 -0.31194 -0.30567 -0.30208 -0.29173 -0.25558 -0.23868 -0.23821 -0.23232 -0.23145 -0.21813 -0.20063 -0.07204 -0.05151 -0.05035 -0.04612 -0.04029 -0.01925 0.01986 0.07779 0.07984 0.08690 0.09225 0.09501 0.09939 0.11221 0.12125 0.12358 0.12796 0.12874 0.13767 0.14133 0.14419 0.14646 0.15503 0.15972 0.16150 0.16854 0.17622 0.19532 0.20489 0.20947 0.21669 0.22532 0.22760 0.23400 0.24579 0.25424 0.25861 0.26391 0.26899 0.27663 0.27919 0.28480 0.29000 0.29807 0.31084 0.31493 0.32388 0.32946 0.33128 0.34102 0.34768 0.35392 0.35763 0.35880 0.36140 0.36787 0.37149 0.38297 0.39038 0.39423 0.39523 0.40243 0.40458 0.41437 0.41730 0.42721 0.43053 0.43476 0.44544 0.45252 0.46187 0.46802 0.47689 0.48679 0.49008 0.50385 0.51014 0.52803 0.53814 0.56441 0.56653 0.58650 0.59523 0.60418 0.60609 0.61531 0.62299 0.63279 0.64465 0.65009 0.66723 0.68068 0.68835 0.70538 0.71226 0.73247 0.73435 0.75281 0.75785 0.79503 0.80963 0.81725 0.83601 0.84900 0.85571 0.89211 0.90443 0.90529 0.91012 0.91311 0.92013 0.94395 0.95139 0.98072 0.99014 1.01702 1.03294 1.05014 1.06629 1.08327 1.09325 1.10911 1.12281 1.14270 1.15148 1.17890 1.20234 1.23755 1.25752 1.28457 1.30317 1.34276 1.39646 1.43723 1.48409 1.52333 1.60985 1.67789 1.71038 22.27943 22.31450 22.44155 22.44588 22.53123 22.54108 22.54572 22.55175 22.61963 22.62776 22.64825 22.66070 22.66687 22.67774 22.76556 22.77327 31.49904 41.43569 41.51708 41.56524 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 31 32 33 34 35 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.283158 -0.439451 -0.195722 -0.386137 -0.338415 0.529597 -0.649444 0.231097 0.406406 -0.391102 -0.410224 0.149521 -0.389651 -0.378193 -0.219300 -0.224453 -0.240548 -0.222005 -0.222961 -0.239632 0.292278 0.372938 0.248934 0.250432 0.250886 0.253072 0.238298 0.242260 0.225413 0.230359 0.230672 0.228826 0.229515 0.230458 0.389437 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 20 O O O N C C C C C C C C C C C C C C C C -0.283158 -0.050014 -0.195722 -0.013199 -0.046137 0.529597 -0.150078 0.231097 0.406406 -0.140216 -0.157153 0.149521 -0.151353 -0.135933 0.006113 0.005906 -0.009877 0.006821 0.006553 -0.009173 0.00000 -9.80996787e-01 -6.90976642e-01 -1.47896971e+00 1.91704455e+02 -2.71501530e+01 1.64943212e+02 3.11323519e+01 1.50281634e+01 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