Gaussian 09 GINC-KIMIK2077 CBGUSER 000217611 EM64L-G09RevD.01 30-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 202.14789999999994 0 1 AuxInfo=1/0/N:15,14,12,13,16,11,9,6,10,5,7,8,4,2,3,1/E:(3,4)/CRV:1.3,6.3,7.3,9.3,11.3,13.2/rA:35ONNN2CCC3CC3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s2s5;s2s3s4;s4;s2;s5;s8s9;s8;s8;s10;s10;s1;s5;s6;s6;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11171.inp" -scrdir="/scratch/" chk=000217611.chk nprocshared=4 mem=3GB #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 000217611 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 14 14 14 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 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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 1 2 2 2 3 3 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 3 16 6 7 9 5 7 7 8 6 10 17 18 19 11 12 13 11 20 14 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4145 1.4593 1.4909 1.4577 1.425 1.5157 1.4649 1.2911 1.4987 1.5601 1.5208 1.1225 1.1103 1.1078 1.5242 1.5398 1.5378 1.3453 1.0897 1.4914 1.3351 1.084 1.0969 1.096 1.0933 1.0929 1.0959 1.098 1.0999 1.1059 1.0961 1.0798 1.0781 1.092 1.0971 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 3 6 6 7 1 1 5 7 3 3 3 6 6 10 2 2 2 5 5 18 2 2 3 4 4 4 11 11 12 2 2 11 5 5 14 8 8 9 8 8 8 22 22 23 8 8 8 25 25 26 10 10 10 28 28 29 10 10 31 1 1 1 33 33 34 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 16 7 9 9 5 7 7 8 6 10 17 10 17 17 5 18 19 18 19 19 3 4 4 11 12 13 12 13 13 11 20 20 14 15 15 9 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 33 34 35 34 35 35 108.8482 109.7301 121.9414 115.136 108.8117 111.6258 107.6417 119.1935 105.138 116.0033 104.1816 110.8665 110.2792 110.0588 103.785 109.0585 113.0425 112.102 111.0163 107.8671 108.8389 124.9983 125.8976 112.3311 107.8282 106.4247 109.0722 109.9938 111.1714 119.0672 116.5195 124.2955 116.7613 120.0464 123.1857 122.6524 115.5302 121.8157 110.8822 111.2135 111.3528 107.2762 108.0645 107.8823 111.589 111.2789 110.7101 108.2766 107.9859 106.8124 112.3615 110.1326 112.8297 106.1888 107.7188 107.2637 123.1281 124.3391 112.5276 110.6897 110.1381 100.7887 111.2249 111.9348 111.627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 16 16 3 3 3 7 7 7 9 9 9 6 6 9 9 6 6 7 7 1 1 1 7 7 7 1 1 5 5 8 8 7 7 7 3 3 3 10 10 10 17 17 17 3 3 6 6 17 17 4 4 12 12 13 13 4 4 4 11 11 11 13 13 13 4 4 4 11 11 11 12 12 12 2 2 20 20 5 5 5 15 15 15 5 5 14 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 3 3 16 16 16 6 6 6 6 6 6 7 7 7 7 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 5 7 33 34 35 5 18 19 5 18 19 3 4 3 4 11 20 11 20 6 10 17 6 10 17 2 4 2 4 2 3 11 12 13 2 18 19 2 18 19 2 18 19 14 15 14 15 14 15 9 21 9 21 9 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 21 8 21 28 29 30 28 29 30 31 32 31 32 -147.4391 93.9107 59.3631 -64.0503 177.9477 -18.8906 -138.5368 101.4836 -157.9486 82.4052 -37.5744 8.3389 -166.0282 150.4419 -23.9252 160.0081 -23.7664 22.9571 -160.8174 -138.8677 -16.0121 105.111 -17.7438 105.1118 -133.7651 125.7411 -59.9553 6.3957 -179.3007 2.9322 -170.4828 16.671 -103.5394 137.0988 22.0007 139.5505 -99.735 -104.0987 13.451 134.1656 133.7495 -108.7008 12.0138 -50.9031 130.0004 68.8921 -110.2044 -168.8275 12.076 -16.8108 163.6656 102.6763 -76.8472 -135.1532 45.3232 -53.8274 65.4502 -174.1917 -176.0695 -56.7919 63.5661 62.4729 -178.2495 -57.8914 173.5141 -65.4182 53.2076 -64.5625 56.5053 175.1311 56.3549 177.4227 -63.9515 -3.2641 176.2299 -179.1756 0.3185 -43.0728 75.0852 -165.0949 135.9927 -105.8493 13.9706 178.8537 -2.0368 -0.1823 178.9271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 210 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= 9045 NPrTT= 45543 LenC2= 8466 LenP2D= 28024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.87D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00259 0.00268 0.00509 0.00641 0.00701 0.00854 0.00913 0.01196 0.01297 0.01405 0.01464 0.01786 0.02032 0.02195 0.02941 0.02989 0.03173 0.04247 0.04721 0.05176 0.05496 0.05507 0.05556 0.05626 0.05650 0.05897 0.06182 0.06328 0.07178 0.07441 0.07909 0.08418 0.08763 0.10209 0.10754 0.12404 0.14577 0.15023 0.15894 0.15952 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16032 0.16105 0.16121 0.16482 0.17142 0.17767 0.20977 0.21093 0.22875 0.23441 0.24990 0.25622 0.25882 0.27458 0.28371 0.28694 0.28750 0.29102 0.30678 0.31224 0.31422 0.32172 0.32663 0.32732 0.32855 0.33092 0.33679 0.33892 0.33956 0.34025 0.34098 0.34125 0.34140 0.34242 0.34340 0.34455 0.34526 0.34597 0.34840 0.35526 0.35893 0.36058 0.36316 0.37430 0.40291 0.43764 0.53752 0.58309 0.67205 RFO step: Lambda=-1.93937277D-07. 1 2 0.00074396 0.00000045 0.00000045 0.00000036 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 A59 A60 A61 A62 A63 A64 A65 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 D85 D86 D87 2.76304 2.79768 2.78862 2.68020 2.66574 2.83610 2.69615 2.45946 2.86274 2.96415 2.89562 2.08463 2.08542 2.09583 2.90139 2.94132 2.92159 2.57700 2.06760 2.86431 2.56681 2.06834 2.08922 2.08776 2.09039 2.09030 2.08610 2.08605 2.09140 2.09065 2.08450 2.07096 2.07340 2.08897 2.08436 2.08376 1.90060 1.94045 2.21050 2.03167 1.97394 2.01782 1.92008 2.03212 1.74881 2.00648 1.90379 1.98435 1.91893 1.89652 1.79821 1.95179 1.94293 1.94389 1.92345 1.90230 1.85741 2.21914 2.20116 1.94664 1.87687 1.87002 1.91810 1.93303 1.91780 2.08123 2.03739 2.16425 2.05585 2.07963 2.14766 2.11116 2.07748 2.09447 1.91327 1.92886 1.93342 1.89386 1.90094 1.89277 1.93645 1.92815 1.91420 1.89851 1.89780 1.88777 1.94949 1.91874 1.93972 1.86622 1.89490 1.89241 2.12212 2.12567 2.03535 1.93005 1.91546 1.81509 1.93231 1.93175 1.93612 -2.45749 1.58990 0.99285 -1.14391 3.06705 -0.33711 -2.42658 1.72400 -2.98970 1.20402 -0.92859 0.02638 -3.00778 2.73368 -0.30048 2.94639 -0.16946 0.31578 -2.80006 -2.79319 -0.65890 1.47582 -0.50754 1.62675 -2.52172 2.58443 -0.66317 0.32222 -2.92538 -0.11974 -3.13367 0.46566 -1.63850 2.58378 0.48701 2.58193 -1.58771 -1.66284 0.43207 2.54562 2.48973 -1.69854 0.41501 -0.86200 2.28942 1.13959 -1.99217 -3.00063 0.15080 -0.45021 2.70472 1.62962 -1.49864 -2.53129 0.62363 -0.96592 1.12072 -3.06422 -3.08799 -1.00135 1.09690 1.06384 -3.13270 -1.03445 3.09179 -1.08441 0.99487 -1.06473 1.04226 3.12154 1.05772 -3.11847 -1.03919 0.06294 -3.09212 -3.10639 0.02174 -0.94005 1.12872 -3.05923 2.19130 -2.02312 0.07212 3.10423 -0.04769 -0.02698 3.10429 0.00015 -0.00003 0.00005 0.00003 0.00003 -0.00005 -0.00008 0.00004 -0.00008 0.00001 -0.00006 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00007 0.00003 0.00004 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00002 -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 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 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-0.00006 -0.00018 0.00023 0.00012 0.00000 -0.00001 0.00007 -0.00006 -0.00011 0.00019 0.00025 0.00063 0.00047 0.00061 -0.00175 -0.00152 -0.00181 0.00044 0.00067 0.00039 0.00167 0.00105 -0.00035 -0.00097 -0.00166 -0.00215 0.00065 0.00017 0.00008 -0.00009 0.00021 -0.00025 -0.00042 -0.00012 -0.00086 -0.00024 -0.00083 -0.00021 0.00040 -0.00035 0.00038 0.00017 0.00024 0.00113 0.00090 0.00112 0.00131 0.00108 0.00130 0.00125 0.00102 0.00124 0.00062 0.00049 0.00037 0.00024 0.00029 0.00015 -0.00065 -0.00042 -0.00035 -0.00012 -0.00043 -0.00020 0.00013 0.00008 0.00019 -0.00001 -0.00005 0.00005 0.00003 -0.00002 0.00009 0.00021 0.00023 0.00024 0.00007 0.00009 0.00010 0.00008 0.00010 0.00011 0.00006 -0.00017 0.00058 0.00035 -0.00104 -0.00097 -0.00093 -0.00090 -0.00083 -0.00079 0.00059 0.00006 0.00045 -0.00008 2.76356 2.79761 2.78888 2.68034 2.66597 2.83590 2.69588 2.45957 2.86246 2.96423 2.89547 2.08471 2.08544 2.09578 2.90127 2.94128 2.92173 2.57693 2.06755 2.86431 2.56676 2.06834 2.08919 2.08771 2.09032 2.09023 2.08606 2.08602 2.09139 2.09063 2.08445 2.07084 2.07332 2.08890 2.08435 2.08378 1.90035 1.94016 2.21006 2.03146 1.97410 2.01741 1.92020 2.03199 1.74867 2.00642 1.90400 1.98430 1.91881 1.89667 1.79795 1.95174 1.94306 1.94385 1.92348 1.90249 1.85749 2.21916 2.20113 1.94661 1.87708 1.86988 1.91817 1.93302 1.91771 2.08105 2.03736 2.16449 2.05556 2.07976 2.14782 2.11124 2.07757 2.09429 1.91321 1.92897 1.93343 1.89379 1.90092 1.89278 1.93634 1.92815 1.91409 1.89858 1.89789 1.88783 1.94939 1.91878 1.93971 1.86631 1.89487 1.89242 2.12206 2.12549 2.03559 1.93017 1.91545 1.81508 1.93237 1.93169 1.93601 -2.45730 1.59015 0.99348 -1.14344 3.06766 -0.33886 -2.42810 1.72219 -2.98925 1.20469 -0.92820 0.02805 -3.00674 2.73333 -0.30145 2.94472 -0.17161 0.31644 -2.79989 -2.79310 -0.65899 1.47602 -0.50779 1.62633 -2.52185 2.58357 -0.66340 0.32139 -2.92559 -0.11934 -3.13401 0.46603 -1.63833 2.58402 0.48815 2.58283 -1.58659 -1.66153 0.43315 2.54692 2.49098 -1.69752 0.41625 -0.86139 2.28991 1.13996 -1.99193 -3.00034 0.15095 -0.45085 2.70430 1.62926 -1.49876 -2.53173 0.62343 -0.96579 1.12080 -3.06403 -3.08800 -1.00140 1.09695 1.06387 -3.13272 -1.03437 3.09200 -1.08418 0.99511 -1.06466 1.04235 3.12163 1.05781 -3.11837 -1.03908 0.06300 -3.09229 -3.10581 0.02209 -0.94109 1.12775 -3.06016 2.19039 -2.02395 0.07133 3.10482 -0.04763 -0.02653 3.10421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000021 0.002948 0.000744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.368184e-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 R31 R32 R33 R34 R35 R36 1 1 2 2 2 3 3 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 3 16 6 7 9 5 7 7 8 6 10 17 18 19 11 12 13 11 20 14 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4621 1.4805 1.4757 1.4183 1.4107 1.5008 1.4267 1.3015 1.5149 1.5686 1.5323 1.1031 1.1036 1.1091 1.5353 1.5565 1.546 1.3637 1.0941 1.5157 1.3583 1.0945 1.1056 1.1048 1.1062 1.1061 1.1039 1.1039 1.1067 1.1063 1.1031 1.0959 1.0972 1.1054 1.103 1.1027 -DE/DX = 0.0002|-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 = -0.0001|-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 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 A59 A60 A61 A62 A63 A64 A65 3 6 6 7 1 1 5 7 3 3 3 6 6 10 2 2 2 5 5 18 2 2 3 4 4 4 11 11 12 2 2 11 5 5 14 8 8 9 8 8 8 22 22 23 8 8 8 25 25 26 10 10 10 28 28 29 10 10 31 1 1 1 33 33 34 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 16 7 9 9 5 7 7 8 6 10 17 10 17 17 5 18 19 18 19 19 3 4 4 11 12 13 12 13 13 11 20 20 14 15 15 9 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 32 33 34 35 34 35 35 108.8962 111.1798 126.6524 116.4059 113.0986 115.6126 110.0127 116.4317 100.1992 114.9627 109.0793 113.6947 109.9468 108.6628 103.0301 111.8293 111.322 111.3766 110.2058 108.994 106.422 127.1474 126.1174 111.5341 107.5365 107.1445 109.8991 110.7547 109.8817 119.2457 116.7341 124.0023 117.7917 119.1538 123.0519 120.9606 119.0306 120.0044 109.622 110.5154 110.777 108.51 108.9161 108.4475 110.9506 110.4751 109.6757 108.7764 108.7362 108.161 111.6978 109.9358 111.1376 106.9267 108.5698 108.427 121.5885 121.7919 116.6172 110.5835 109.7476 103.997 110.713 110.6812 110.9317 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 16 16 3 3 3 7 7 7 9 9 9 6 6 9 9 6 6 7 7 1 1 1 7 7 7 1 1 5 5 8 8 7 7 7 3 3 3 10 10 10 17 17 17 3 3 6 6 17 17 4 4 12 12 13 13 4 4 4 11 11 11 13 13 13 4 4 4 11 11 11 12 12 12 2 2 20 20 5 5 5 15 15 15 5 5 14 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 16 16 16 6 6 6 6 6 6 7 7 7 7 9 9 9 9 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 5 7 33 34 35 5 18 19 5 18 19 3 4 3 4 11 20 11 20 6 10 17 6 10 17 2 4 2 4 2 3 11 12 13 2 18 19 2 18 19 2 18 19 14 15 14 15 14 15 9 21 9 21 9 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 8 21 8 21 28 29 30 28 29 30 31 32 31 -140.8037 91.0944 56.8862 -65.5412 175.7291 -19.315 -139.0328 98.7777 -171.297 68.9852 -53.2043 1.5112 -172.3332 156.6282 -17.2162 168.8155 -9.7094 18.0931 -160.4318 -160.0378 -37.752 84.558 -29.0799 93.2059 -144.4841 148.0768 -37.9968 18.4616 -167.6119 -6.8608 -179.5458 26.6802 -93.8792 148.0396 27.9039 147.9336 -90.9689 -95.2739 24.7559 145.8534 142.651 -97.3192 23.7782 -49.3892 131.1743 65.2936 -114.1429 -171.9233 8.6401 -25.7949 154.9691 93.3701 -85.8659 -145.0325 35.7315 -55.3432 64.2126 -175.5666 -176.9288 -57.373 62.8478 60.9535 -179.4907 -59.2698 177.1463 -62.1322 57.0018 -61.0045 59.7171 178.851 60.6032 -178.6753 -59.5414 3.6062 -177.1652 -177.983 1.2456 -53.8609 64.6708 -175.2808 125.552 -115.9163 4.1321 177.8594 -2.7322 -1.5459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 202.14789999999994 AuxInfo=1/0/N:15,14,12,13,16,11,9,6,10,5,7,8,4,2,3,1/E:(3,4)/CRV:1.3,6.3,7.3,9.3,11.3,13.2/rA:35ONNN2CCC3CC3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s2s5;s2s3s4;s4;s2;s5;s8s9;s8;s8;s10;s10;s1;s5;s6;s6;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.433387 0.000000 1.414484 2.376972 0.000000 2.995172 2.439417 2.455770 0.000000 2.383418 2.401014 1.515677 3.659293 0.000000 3.571894 1.490871 2.442545 3.642361 1.560055 0.000000 2.382026 1.457716 1.464912 1.291091 2.406045 2.411426 0.000000 4.434934 2.861179 3.805626 1.498717 4.767514 4.298118 2.408461 0.000000 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3.809876 1.796734 0.000000 5.191983 4.830505 5.021752 2.669607 6.316205 6.191100 3.953939 2.181296 4.606547 7.007864 3.490872 2.769186 1.103889 6.474708 8.313031 4.991762 7.096021 6.954396 6.589012 5.588805 3.818196 2.554706 3.786133 3.119941 1.796258 1.787976 0.000000 3.779130 2.780406 3.326584 3.905767 2.866516 2.917682 3.094917 4.363417 3.729367 2.182346 4.413799 4.047147 5.878789 1.106722 3.289527 5.189353 3.888917 2.695776 4.025144 4.265113 5.359252 4.441211 3.071856 4.841486 6.475482 6.373387 6.173468 0.000000 2.564865 3.460931 2.837022 3.537856 2.917426 3.703171 2.979474 4.418855 4.604812 2.159839 5.006205 4.106337 5.734151 1.106323 3.217068 3.944051 3.843724 3.911776 4.734305 5.396038 6.048116 4.063592 3.389753 5.099380 6.507317 6.232899 5.722753 1.778130 0.000000 4.040908 4.373703 4.132554 5.146605 3.547110 4.190836 4.380861 5.843428 5.473991 2.172562 6.122971 5.382663 7.276428 1.103067 2.657726 5.492787 4.323160 3.933983 5.245843 6.009206 7.099510 5.484091 4.438450 6.222096 7.945838 7.793698 7.371343 1.794194 1.792262 0.000000 4.503111 5.356787 4.586220 6.473306 3.512113 4.505370 5.426690 7.464200 6.647207 2.146028 7.579206 7.389666 8.852714 2.779673 1.095903 5.833613 3.651869 4.235921 5.253847 7.000140 8.597249 7.525183 6.530157 8.312608 9.657135 9.125551 8.988153 3.594079 3.504468 2.448055 0.000000 4.110726 4.963751 3.933713 6.217100 2.713816 3.815389 5.041790 7.350963 6.295745 2.149214 7.339117 7.663889 8.634527 3.533545 1.097198 5.228126 2.304084 3.798601 4.226755 6.573134 8.354439 7.881348 6.952740 8.636656 9.519453 8.680053 8.849814 4.224426 4.145817 3.753331 1.866088 0.000000 2.136472 4.751145 2.628373 3.894034 3.691695 4.769747 3.627703 5.373367 5.808253 4.562645 6.058669 6.243623 5.821185 5.233894 5.192812 1.105437 3.583735 5.756106 4.889636 6.600890 7.019473 6.079337 6.299814 7.288731 6.923665 5.538802 5.661374 5.761134 4.699452 6.098560 6.064396 5.126502 0.000000 2.124115 4.373907 2.686174 2.661167 4.137120 4.937989 2.992545 4.053737 5.207495 4.891015 5.079892 4.826461 4.319720 5.046120 5.848351 1.102998 4.488770 5.915305 5.265394 6.178439 5.995890 4.509784 5.093428 5.834571 5.418793 4.213726 3.977032 5.395833 4.257978 5.954573 6.626792 6.092776 1.816891 0.000000 2.048752 5.420074 3.307846 4.108758 4.407905 5.641414 4.122306 5.558912 6.511940 4.754817 6.578091 6.029542 6.001160 5.022586 5.376972 1.102680 4.572302 6.496427 6.063924 7.443220 7.573076 5.574418 6.080060 7.098182 7.078438 6.004387 5.561566 5.705172 4.217405 5.703562 6.000157 5.573019 1.816281 1.817012 0.000000 0.8618219 0.3944293 0.3384875 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 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 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= 9045 NPrTT= 45543 LenC2= 8491 LenP2D= 28141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.81D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -706.731186739777 -706.716909979182 0.014276760595 -706.969096225715 -0.252186246533 -706.968866018238 0.000230207477 -707.081209160353 -0.112343142115 -707.087053746841 -0.005844586488 -707.087617013475 -0.000563266634 -707.087684675058 -0.000067661583 -707.087686926627 -0.000002251569 -707.087701234634 -0.000014308007 -707.087701480574 -0.000000245941 -707.087701638147 -0.000000157572 -707.087701822667 -0.000000184520 -707.087701836829 -0.000000014162 -707.087701837069 -0.000000000240 -707.087701837084 -0.000000000015 -707.087701837088 -0.000000000004 -707.087701837 17 7.041163284661e+02 -4.000501220225e+03 1.412442187562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08457740e-01 6.85066106e-01 -3.06638667e-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 31 32 33 34 35 8 7 7 7 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 1 1 1 1 0.009555898 -0.024808530 0.017435452 0.007037596 -0.016347650 -0.019031488 -0.026121813 0.040585272 -0.004865767 0.005281931 -0.009029277 -0.005646529 0.009789553 0.000030474 -0.020201044 -0.005770646 0.003476363 0.005380912 0.002469490 0.021987397 -0.003517357 0.004101208 0.001307972 0.004004777 0.013250411 0.003190078 0.008247336 -0.015135953 -0.008334545 -0.001725183 -0.010930919 -0.008303116 -0.000399538 0.000426312 -0.002687458 0.004792234 -0.000659560 -0.005107850 -0.000500469 -0.004418811 -0.002078100 0.015946634 0.019689231 0.002991041 -0.002943861 0.001899668 -0.003883325 0.009120860 -0.001756340 0.007190444 0.010753245 0.001903141 -0.003706313 -0.002787607 -0.002976878 -0.001853552 -0.000382099 0.000347990 0.002654110 -0.000859846 -0.005081049 0.005494722 -0.004506808 0.000150157 -0.006406467 0.000357401 0.004239233 0.003849130 0.001369391 -0.007969592 0.003131114 0.000198652 -0.007840259 0.004042277 0.001534549 0.002365985 0.001744632 -0.004915583 0.001286966 -0.003271158 0.003387800 -0.004030445 0.002423713 -0.000577390 -0.000530462 0.001403060 -0.001611771 0.004877974 0.003403539 0.001477522 0.004076571 0.003204397 0.012147434 0.000333891 -0.002226790 -0.014825782 0.003137471 -0.002989829 -0.007384864 -0.003449443 -0.001544914 -0.000329882 0.000451494 -0.009530858 0.000858670 0.040585272 0.008787019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -707.105831733772 -707.105857650361 -0.000025916589 -707.105901537621 -0.000043887260 -707.105896614658 0.000004922963 -707.105902753934 -0.000006139276 -707.105902730389 0.000000023546 -707.105902841989 -0.000000111600 -707.105902854197 -0.000000012209 -707.105902854456 -0.000000000259 -707.105902854499 -0.000000000043 -707.105902854507 -0.000000000008 -707.105902855 11 7.036276957197e+02 -3.999700186248e+03 1.412324973081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 402653184 MDV= 208440026 LenX= 208440026 LenY= 208400381 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793808 -14.055192 -14.035121 -13.963266 -9.982849 -9.954788 -9.952771 -9.935241 -9.934701 -9.925490 -9.917208 -9.890073 -9.890031 -9.884030 -9.870289 -9.868450 -0.979815 -0.913012 -0.818693 -0.798963 -0.733417 -0.704513 -0.688174 -0.643394 -0.618061 -0.612652 -0.603659 -0.579878 -0.559772 -0.524159 -0.491438 -0.471852 -0.456481 -0.444078 -0.437450 -0.422115 -0.401652 -0.396813 -0.386390 -0.383865 -0.373819 -0.370921 -0.360535 -0.356864 -0.355748 -0.340224 -0.328976 -0.325611 -0.319338 -0.314501 -0.311099 -0.303583 -0.290132 -0.288566 -0.262045 -0.223554 -0.219487 -0.199794 -0.178862 -0.166534 -0.031848 -0.021960 0.010443 0.035454 0.066740 0.078798 0.094617 0.096854 0.099276 0.110716 0.115697 0.116864 0.128898 0.134141 0.136867 0.142402 0.146367 0.149313 0.157382 0.164290 0.166706 0.170625 0.178981 0.181844 0.182982 0.189870 0.195778 0.201085 0.204301 0.208713 0.221012 0.223408 0.231331 0.232919 0.243765 0.246452 0.255947 0.262119 0.267249 0.278088 0.285188 0.298336 0.302549 0.307590 0.324287 0.328450 0.332751 0.339067 0.346098 0.352047 0.363124 0.369025 0.377853 0.387872 0.394609 0.402338 0.411210 0.419208 0.430935 0.441247 0.451719 0.457459 0.463603 0.470507 0.482276 0.494026 0.512881 0.539749 0.555012 0.561836 0.574813 0.583376 0.617279 0.634174 0.647780 0.654403 0.695138 0.710821 0.729300 0.754724 0.766245 0.773004 0.812030 0.829840 0.837485 0.861021 0.869073 0.898891 0.903145 0.911748 0.926400 0.961311 0.964282 0.986632 1.009955 1.014803 1.026319 1.060411 1.082521 1.095256 1.105387 1.110033 1.117868 1.126022 1.138677 1.150768 1.163135 1.166759 1.180565 1.194823 1.200024 1.213074 1.242607 1.262473 1.303917 1.321894 1.358036 1.389323 1.507327 1.536136 1.592277 1.724375 22.386269 22.431872 22.472826 22.526737 22.562141 22.570397 22.619279 22.652344 22.665083 22.673095 22.703675 22.714932 31.493038 31.541560 31.613642 41.506817 29.118426 22.047206 22.045091 22.046137 15.955284 15.957585 15.957759 15.961412 15.956355 15.958066 15.956963 15.955643 15.955306 15.955520 15.956118 15.956073 2.262214 1.970694 1.776391 2.084379 1.547243 1.697685 1.624577 1.573940 1.442860 1.637522 1.345668 1.564110 1.615441 1.625402 1.355309 1.405651 1.589626 1.306215 1.236906 1.384163 1.269343 1.246379 1.261780 1.185467 1.171275 1.113061 1.386883 1.176907 1.052101 1.339922 1.187203 1.035712 1.319435 1.370328 1.356721 1.682341 1.331725 1.239923 1.443574 1.215721 2.121613 1.866367 2.019625 1.635499 1.656870 1.583957 2.290298 2.252649 1.543349 1.416385 1.165248 1.572525 1.717107 1.458539 1.189364 1.229853 1.176149 1.407354 1.195757 1.332199 1.222652 1.271205 1.376390 1.264862 1.322294 1.324702 1.168897 1.351207 1.127872 1.061129 1.276791 1.354127 1.386059 1.080722 1.160392 1.409743 1.220988 1.374539 1.349104 1.432350 1.188933 1.556374 1.648221 1.551496 1.707260 1.726025 1.558600 1.706860 1.601433 2.097407 1.595733 1.920728 1.607504 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-0.00412 -0.02665 0.00526 0.06281 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13259 0.85910 0.96551 0.94139 1.31530 0.88849 1.13527 0.46102 0.15256 0.38942 1.15913 0.83110 0.82015 0.70344 0.95700 0.97397 1.17012 0.08623 0.11087 0.38096 1.15954 0.83057 0.84738 0.81743 0.92065 0.87696 1.14739 0.07336 0.09590 0.36900 1.15973 0.83032 0.87390 0.77859 0.88360 1.09590 0.94385 -0.06939 0.29890 0.27270 1.17439 0.81393 0.73351 0.66455 0.88479 0.77940 0.92341 0.13536 0.06149 0.13822 1.17432 0.81421 0.73442 0.65207 0.77351 0.92113 0.94027 0.04614 0.15374 0.22681 1.17438 0.81423 0.78245 0.19784 0.88963 0.82634 0.83771 -0.05903 0.18943 0.16793 1.17445 0.81400 0.73617 0.52300 0.80896 0.85035 0.87273 -0.01721 0.04219 0.03982 1.17438 0.81422 0.75940 0.43810 0.84514 0.91419 0.83915 0.01861 0.15922 0.22731 1.17450 0.81405 0.76524 0.31590 0.92686 0.74677 0.86794 -0.16051 0.16762 -0.24144 1.17437 0.81415 0.74454 0.50572 0.92340 0.85902 0.82449 0.12936 0.05437 0.21290 1.17430 0.81423 0.72953 0.68299 0.91830 0.92383 0.85185 0.23169 0.23750 0.12719 1.17428 0.81425 0.72828 0.69499 0.88160 0.89964 0.92111 0.16810 0.19539 0.24267 1.17418 0.81429 0.72107 0.75689 0.91949 0.93650 0.88174 0.21675 0.24253 0.16943 1.17441 0.81422 0.74780 0.64503 0.92339 0.77198 0.92783 0.13233 0.30194 0.31838 1.17440 0.81428 0.75423 0.67147 0.97639 0.73805 0.90810 0.20489 0.08678 0.16164 0.51652 0.24028 0.51283 0.24380 0.51367 0.24223 0.51478 0.24830 0.51273 0.26229 0.50854 0.26401 0.51176 0.26420 0.51022 0.28532 0.51121 0.29688 0.51037 0.26360 0.50962 0.26282 0.50836 0.25846 0.50349 0.22775 0.51064 0.26693 0.51302 0.26446 0.51371 0.26753 0.51247 0.27511 0.50872 0.22825 0.51227 0.27091 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 N N N 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 H H H H -0.240643 -0.192971 -0.138190 -0.068081 -0.309038 -0.436622 0.179100 0.155537 -0.189722 0.623077 -0.242300 -0.691389 -0.720300 -0.832867 -0.757315 -0.490221 0.243203 0.243370 0.244101 0.236926 0.224981 0.227443 0.224048 0.204461 0.191910 0.226031 0.227559 0.233180 0.268752 0.222435 0.222516 0.218755 0.212413 0.263038 0.216821 0.00000 3.65468313e-01 8.17838374e-01 -4.98969779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9289 2.0787 -1.2683 2.6062 -93.3616 -90.9255 -94.9427 -0.7940 -2.3742 -1.4701 -0.2850 2.1511 -1.8661 -0.7940 -2.3742 -1.4701 -12.0870 -25.1791 12.5491 3.3123 6.8173 -0.3181 10.8182 2.6715 -9.8192 6.8905 -3033.6429 -1083.3660 -660.9688 -88.9269 -63.6234 -146.0059 -27.0748 -46.7533 -11.5702 -737.5530 -610.4532 -294.9920 -1.5304 -19.6095 -18.7282 0 -707.1059029 5.143E-9 4.601E-5 -0.2118562,1.5992766,-1.3874204,-0.5903348,-1.76519,-1.0930012 C01 [X(C12H19N3O1)] 0.3654683 0.8178384 -0.4989698 @ 0.000032609 -0.000142630 0.000104043 -0.000001169 0.000007078 0.000129234 -0.000075299 0.000211859 -0.000091677 -0.000117528 -0.000017176 0.000017159 -0.000036199 -0.000085963 0.000067460 0.000029963 0.000065761 -0.000088668 0.000095548 -0.000068041 -0.000046179 0.000108348 0.000028836 0.000011152 -0.000094886 0.000052041 -0.000059721 0.000031625 0.000012573 -0.000034340 0.000043146 -0.000056430 0.000019777 -0.000021827 0.000010834 -0.000005328 -0.000049175 -0.000040552 -0.000020370 -0.000032931 -0.000010580 -0.000013690 0.000031985 0.000032522 0.000008311 -0.000000162 0.000059100 -0.000042718 0.000015987 0.000023723 -0.000017962 -0.000005684 0.000000790 0.000011393 0.000007720 -0.000019390 0.000009596 0.000017813 -0.000000901 0.000029963 0.000006791 0.000010153 -0.000003493 0.000004320 0.000002297 0.000000062 -0.000004853 -0.000014499 0.000008719 0.000015068 -0.000012719 0.000000972 0.000026385 0.000001951 0.000000752 0.000004923 0.000003714 0.000007189 0.000008720 0.000007912 -0.000001347 0.000008892 -0.000001527 -0.000003178 0.000007078 -0.000007367 0.000000109 -0.000003146 -0.000007196 -0.000003632 -0.000027072 -0.000024938 -0.000017410 -0.000027853 -0.000005877 0.000008221 -0.000000886 -0.000005357 0.000015121 0.000004395 -0.000004167 0.000003195 -0.000002646 -0.000005830 -0.000002715 202.14789999999994 AuxInfo=1/0/N:15,14,12,13,16,11,9,6,10,5,7,8,4,2,3,1/E:(3,4)/CRV:1.3,6.3,7.3,9.3,11.3,13.2/rA:35ONNN2CCC3CC3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s2s5;s2s3s4;s4;s2;s5;s8s9;s8;s8;s10;s10;s1;s5;s6;s6;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000217611 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H19N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.14789999999994 0 1 AuxInfo=1/0/N:15,14,12,13,16,11,9,6,10,5,7,8,4,2,3,1/E:(3,4)/CRV:1.3,6.3,7.3,9.3,11.3,13.2/rA:35ONNN2CCC3CC3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s2s5;s2s3s4;s4;s2;s5;s8s9;s8;s8;s10;s10;s1;s5;s6;s6;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11808.inp" -scrdir="/scratch/" chk=000217611-Freq.chk nprocshared=4 mem=3GB #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 000217611 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 14 14 14 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 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 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| 0.000236 0.000056 0.035755 0.010971 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.278506e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.6415718349 198 460 198 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 202.14789999999994 AuxInfo=1/0/N:15,14,12,13,16,11,9,6,10,5,7,8,4,2,3,1/E:(3,4)/CRV:1.3,6.3,7.3,9.3,11.3,13.2/rA:35ONNN2CCC3CC3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s2s5;s2s3s4;s4;s2;s5;s8s9;s8;s8;s10;s10;s1;s5;s6;s6;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.561522 0.000000 1.462139 2.278448 0.000000 2.940234 2.436149 2.432804 0.000000 2.472253 2.383642 1.500802 3.649761 0.000000 3.691581 1.475672 2.355097 3.645847 1.568563 0.000000 2.444793 1.418301 1.426743 1.301492 2.398666 2.387787 0.000000 4.403505 2.845150 3.772230 1.514895 4.740291 4.299463 2.396675 0.000000 4.803838 1.410651 3.555473 2.861194 3.764540 2.579316 2.404385 2.524120 0.000000 2.861555 3.277502 2.557614 4.412340 1.532295 2.596166 3.298846 5.421395 4.629598 0.000000 5.136147 2.393584 4.115060 2.521838 4.711187 3.785473 2.736294 1.535349 1.363689 5.523431 0.000000 4.857759 3.575614 4.499459 2.477594 5.303762 4.972859 3.219480 1.556480 3.371217 5.565402 2.531143 0.000000 5.306674 4.208401 4.829049 2.462916 5.992335 5.612465 3.600648 1.546038 3.739422 6.793572 2.535717 2.539602 0.000000 3.183811 3.328141 3.086227 4.122791 2.609821 3.237947 3.287956 4.891605 4.497734 1.515728 5.158359 4.633250 6.326728 0.000000 3.756589 4.530261 3.657534 5.717856 2.494142 3.583416 4.594932 6.774510 5.865668 1.358297 6.838331 6.901247 8.127021 2.527477 0.000000 1.480467 4.484496 2.394097 3.277811 3.642462 4.734921 3.198612 4.771921 5.543718 4.283816 5.660483 5.446922 5.267834 4.652158 5.063352 0.000000 2.925581 3.271075 2.133462 4.475786 1.103136 2.204064 3.268054 5.641743 4.568859 2.155608 5.562429 6.333317 6.780698 3.519068 2.556415 3.837950 0.000000 4.479839 2.146281 3.288258 4.466817 2.222635 1.103556 3.255298 4.928880 2.990214 2.663907 4.274802 5.361131 6.340718 3.174343 3.474180 5.667352 2.812808 0.000000 4.279455 2.144251 2.869463 4.168482 2.211817 1.109066 2.991994 4.796600 2.889911 3.472870 4.113826 5.708666 5.933728 4.307628 4.260151 5.081657 2.366990 1.801265 0.000000 5.672656 2.139084 4.330427 3.938462 4.244011 2.797355 3.365558 3.548325 1.094129 5.108578 2.173834 4.319539 4.646560 5.102162 6.223529 6.448434 4.923395 2.948370 2.865313 0.000000 6.209207 3.391878 5.180372 3.496159 5.743950 4.695237 3.816922 2.277335 2.133166 6.567792 1.094519 3.097816 2.755828 6.174681 7.867387 6.652491 6.556525 5.097089 4.899666 2.523296 0.000000 4.710667 4.276850 4.686718 2.672941 5.646299 5.601153 3.594798 2.191037 4.307195 5.800579 3.489299 1.105569 2.783490 4.807661 7.094157 5.163644 6.649525 6.057245 6.373040 5.315120 4.079839 0.000000 4.643862 3.176411 4.239826 2.759956 4.770457 4.431055 3.065082 2.201930 3.174152 4.817650 2.761592 1.104795 3.505885 3.759451 6.120600 5.510861 5.853428 4.643365 5.300487 4.046518 3.462092 1.793986 0.000000 5.959396 4.346705 5.535271 3.452658 6.272224 5.765411 4.197569 2.206308 3.826709 6.528989 2.810548 1.106185 2.787584 5.544103 7.858119 6.513449 7.305482 6.059443 6.448949 4.619514 2.988224 1.799682 1.793782 0.000000 6.338584 4.882364 5.808397 3.442778 6.869680 6.326808 4.498693 2.199257 4.149937 7.618529 2.805155 2.798289 1.106138 7.045076 8.969615 6.364220 7.697637 6.947619 6.642109 4.919158 2.612436 3.156372 3.810111 2.589818 0.000000 5.402710 4.309741 4.809952 2.724690 6.002233 5.592557 3.715214 2.191547 3.830878 7.011220 2.786618 3.506806 1.103919 6.774918 8.303107 5.178354 6.650442 6.426342 5.712674 4.644973 2.950821 3.789484 4.360989 3.809877 1.796735 0.000000 5.191982 4.830505 5.021752 2.669606 6.316205 6.191099 3.953939 2.181295 4.606547 7.007864 3.490872 2.769186 1.103888 6.474708 8.313031 4.991762 7.096021 6.954396 6.589011 5.588805 3.818196 2.554706 3.786133 3.119941 1.796258 1.787976 0.000000 3.779130 2.780407 3.326583 3.905766 2.866516 2.917682 3.094916 4.363417 3.729367 2.182346 4.413798 4.047146 5.878789 1.106722 3.289527 5.189353 3.888917 2.695777 4.025143 4.265113 5.359251 4.441210 3.071855 4.841486 6.475482 6.373387 6.173468 0.000000 2.564865 3.460932 2.837022 3.537857 2.917426 3.703171 2.979475 4.418855 4.604812 2.159840 5.006206 4.106337 5.734152 1.106323 3.217067 3.944052 3.843724 3.911776 4.734305 5.396039 6.048116 4.063592 3.389753 5.099381 6.507318 6.232900 5.722753 1.778129 0.000000 4.040907 4.373704 4.132554 5.146605 3.547110 4.190837 4.380862 5.843428 5.473991 2.172563 6.122971 5.382662 7.276428 1.103067 2.657726 5.492787 4.323160 3.933984 5.245843 6.009206 7.099510 5.484090 4.438449 6.222096 7.945838 7.793698 7.371343 1.794195 1.792262 0.000000 4.503112 5.356787 4.586219 6.473306 3.512112 4.505370 5.426690 7.464200 6.647207 2.146028 7.579206 7.389666 8.852715 2.779674 1.095903 5.833613 3.651869 4.235920 5.253846 7.000140 8.597248 7.525183 6.530157 8.312608 9.657135 9.125551 8.988153 3.594079 3.504468 2.448055 0.000000 4.110727 4.963752 3.933713 6.217101 2.713816 3.815389 5.041790 7.350964 6.295745 2.149214 7.339117 7.663889 8.634528 3.533546 1.097199 5.228127 2.304085 3.798601 4.226756 6.573134 8.354439 7.881349 6.952740 8.636656 9.519454 8.680054 8.849815 4.224427 4.145818 3.753332 1.866088 0.000000 2.136473 4.751146 2.628373 3.894035 3.691695 4.769747 3.627703 5.373366 5.808254 4.562645 6.058670 6.243623 5.821185 5.233895 5.192812 1.105437 3.583735 5.756106 4.889637 6.600890 7.019474 6.079337 6.299814 7.288731 6.923666 5.538802 5.661374 5.761134 4.699452 6.098560 6.064396 5.126503 0.000000 2.124115 4.373908 2.686174 2.661167 4.137120 4.937989 2.992545 4.053737 5.207496 4.891015 5.079892 4.826461 4.319721 5.046120 5.848351 1.102998 4.488770 5.915305 5.265395 6.178439 5.995890 4.509784 5.093428 5.834571 5.418794 4.213725 3.977032 5.395833 4.257979 5.954573 6.626793 6.092777 1.816891 0.000000 2.048753 5.420075 3.307846 4.108758 4.407906 5.641414 4.122306 5.558912 6.511941 4.754817 6.578091 6.029542 6.001160 5.022586 5.376972 1.102680 4.572302 6.496428 6.063925 7.443221 7.573077 5.574418 6.080060 7.098182 7.078438 6.004387 5.561567 5.705172 4.217406 5.703562 6.000158 5.573020 1.816281 1.817012 0.000000 C12H19N3O 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 0 202.14789999999994 AuxInfo=1/0/N:15,14,12,13,16,11,9,6,10,5,7,8,4,2,3,1/E:(3,4)/CRV:1.3,6.3,7.3,9.3,11.3,13.2/rA:35ONNN2CCC3CC3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;s3;s2s5;s2s3s4;s4;s2;s5;s8s9;s8;s8;s10;s10;s1;s5;s6;s6;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8618218 0.3944293 0.3384875 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= 9045 NPrTT= 45543 LenC2= 8491 LenP2D= 28141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.81D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -706.761867049294 -706.726632848301 0.035234200993 -706.996296424611 -0.269663576310 -707.005819550683 -0.009523126072 -707.097600847556 -0.091781296873 -707.105271245268 -0.007670397712 -707.105820433511 -0.000549188243 -707.105876327326 -0.000055893815 -707.105878626679 -0.000002299353 -707.105888220551 -0.000009593873 -707.105888508284 -0.000000287733 -707.105888533711 -0.000000025427 -707.105888725057 -0.000000191346 -707.105888741736 -0.000000016679 -707.105888742974 -0.000000001238 -707.105888743126 -0.000000000152 -707.105888743143 -0.000000000017 -707.105888743 17 7.036277745623e+02 -3.999700411118e+03 1.412325175977e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 402653184 MDV= 208439694 LenX= 208439694 LenY= 208400049 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024991. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 106 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 3.31D+02 6.26D+00. AX will form 106 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 1.03D+02 1.61D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 3.31D-01 4.79D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 8.23D-05 6.98D-04. 52 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 6.62D-09 5.87D-06. 3 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 5.84D-13 6.01D-08. 1 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 2.53D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 477 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.941 3.493 139.221 8.873 6.408 119.738 354.461 16.526 237.441 27.681 21.123 195.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2427.400S 2017-11-30T10:16:13.000+01:00 -18.79381 -14.05519 -14.03513 -13.96327 -9.98286 -9.95479 -9.95277 -9.93524 -9.93468 -9.92549 -9.91720 -9.89006 -9.89001 -9.88403 -9.87029 -9.86845 -0.97981 -0.91301 -0.81869 -0.79896 -0.73341 -0.70451 -0.68817 -0.64339 -0.61806 -0.61265 -0.60366 -0.57988 -0.55977 -0.52416 -0.49144 -0.47185 -0.45648 -0.44408 -0.43745 -0.42211 -0.40165 -0.39681 -0.38639 -0.38386 -0.37382 -0.37092 -0.36053 -0.35686 -0.35574 -0.34022 -0.32897 -0.32561 -0.31934 -0.31450 -0.31110 -0.30358 -0.29013 -0.28856 -0.26205 -0.22354 -0.21949 -0.19980 -0.17886 -0.16653 -0.03184 -0.02195 0.01045 0.03546 0.06674 0.07880 0.09462 0.09685 0.09927 0.11072 0.11570 0.11687 0.12890 0.13414 0.13687 0.14241 0.14637 0.14932 0.15739 0.16429 0.16670 0.17063 0.17900 0.18184 0.18299 0.18987 0.19577 0.20109 0.20431 0.20871 0.22100 0.22341 0.23133 0.23292 0.24378 0.24646 0.25595 0.26212 0.26726 0.27809 0.28522 0.29836 0.30257 0.30760 0.32430 0.32845 0.33276 0.33907 0.34610 0.35206 0.36312 0.36900 0.37789 0.38790 0.39461 0.40233 0.41119 0.41922 0.43094 0.44125 0.45173 0.45744 0.46363 0.47050 0.48226 0.49406 0.51288 0.53977 0.55501 0.56182 0.57482 0.58334 0.61728 0.63418 0.64779 0.65441 0.69512 0.71083 0.72933 0.75476 0.76625 0.77300 0.81203 0.82983 0.83748 0.86100 0.86909 0.89888 0.90314 0.91174 0.92641 0.96133 0.96428 0.98664 1.00995 1.01480 1.02632 1.06041 1.08253 1.09528 1.10539 1.11003 1.11787 1.12602 1.13868 1.15078 1.16313 1.16678 1.18057 1.19483 1.20003 1.21308 1.24260 1.26247 1.30392 1.32191 1.35803 1.38935 1.50730 1.53609 1.59228 1.72436 22.38628 22.43188 22.47282 22.52674 22.56214 22.57040 22.61929 22.65234 22.66509 22.67310 22.70369 22.71494 31.49304 31.54156 31.61364 41.50682 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 N N N 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 H H H H -0.240644 -0.193090 -0.138021 -0.067965 -0.309342 -0.436570 0.178735 0.155679 -0.189633 0.623414 -0.242303 -0.691406 -0.720322 -0.832909 -0.757472 -0.490190 0.243279 0.243379 0.244089 0.236885 0.225000 0.227452 0.224052 0.204471 0.191911 0.226012 0.227562 0.233199 0.268762 0.222442 0.222526 0.218762 0.212395 0.263051 0.216812 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 O N N N C C C C C C C C C C C C -0.240644 -0.193090 -0.138021 -0.067965 -0.066063 0.050898 0.178735 0.155679 0.047251 0.623414 -0.017303 -0.035431 -0.074837 -0.108507 -0.316184 0.202068 0.00000 -4.07418196e-01 -7.74226483e-01 -5.35155918e-01 2.06941486e+02 3.49288462e+00 1.39220539e+02 8.87318148e+00 6.40765738e+00 1.19738176e+02 -8.2576 -0.0008 -0.0008 -0.0004 5.0431 9.0543 42.6600 64.4264 68.1311 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.5813 64.4056 68.0478 89.0881 90.5326 126.1575 165.8955 189.7378 201.2600 208.1656 216.8456 234.5097 250.8584 257.8669 287.5015 300.3483 346.7899 354.5539 403.4992 417.5076 443.5428 477.8139 498.6001 523.4887 553.2861 590.3449 645.8736 673.2719 695.3255 702.6255 723.2193 736.4169 765.1344 842.5961 875.1041 903.6264 916.7683 919.9897 936.1751 946.1987 947.4917 981.7448 997.3424 1004.7397 1013.1714 1044.1563 1061.3136 1072.5920 1094.8243 1116.2081 1159.9568 1164.6460 1168.0897 1182.3793 1201.3289 1218.1803 1229.5233 1271.4603 1283.9186 1300.5011 1328.3936 1362.3369 1368.5262 1376.1398 1390.4830 1396.5967 1409.6941 1433.6839 1435.2070 1450.6218 1459.2588 1461.5409 1467.5962 1479.9987 1481.6514 1486.2533 1489.7344 1611.6963 1663.4305 1668.0231 2964.5561 2972.4672 2974.8753 2977.6448 2983.1938 3045.7583 3054.6152 3055.4235 3073.8089 3080.6589 3082.6577 3086.8869 3087.5449 3090.2592 3095.0399 3114.9586 3139.6188 3169.4813 3190.2329 3.4191 3.4105 3.0096 2.9890 3.3181 3.7124 1.6419 2.3058 1.0847 1.0702 2.1389 2.4479 1.1168 2.7599 2.8834 2.8726 3.0861 3.5913 3.4677 3.7740 2.7289 3.4210 3.6389 5.3507 3.4749 2.4512 5.8872 5.8687 3.1896 2.0247 1.3336 3.0209 3.3789 3.7955 2.6895 1.3309 2.6596 2.1603 2.0469 1.5821 1.6534 1.9689 1.3293 2.2883 2.5738 1.7081 1.6277 2.0239 2.7361 1.3281 1.5677 2.4390 1.7166 1.4366 2.6998 2.4806 3.3821 1.6254 2.1886 2.7918 1.2051 1.2616 1.5827 2.3023 1.3498 1.2249 1.1361 1.1794 1.0550 1.0523 1.0505 1.0539 1.0605 1.0626 1.0578 1.0530 1.0815 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