Gaussian 09 GINC-KIMIK2034 CBGUSER 000187907 EM64L-G09RevD.01 26-Oct-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 266.18679999999983 0 1 AuxInfo=1/0/N:21,18,17,16,14,11,15,13,7,12,20,9,6,10,8,19,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36O1OO1NC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;;s5;s6;s5;s7s8;s5;s6;s10;s8;s9;s10;s11s15;s13;s14s17;s1s4s12;s2s3;s20;s7;s7;s11;s12;s12;s13;s14;s15;s16;s17;s18;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1887.inp" -scrdir="/scratch/" chk=000187907.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 000187907 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 16 16 16 14 12 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 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 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 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 R37 R38 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 20 21 21 21 19 4 20 20 19 33 6 8 10 7 11 9 22 23 9 13 14 12 15 16 24 19 25 26 17 27 18 28 16 29 30 18 31 32 21 34 35 36 1.2069 1.4012 1.4116 1.2038 1.4407 1.0279 1.4315 1.471 1.3932 1.5108 1.3837 1.5095 1.1073 1.107 1.4307 1.388 1.3843 1.4999 1.4122 1.4068 1.0868 1.518 1.1152 1.1171 1.4057 1.0916 1.4072 1.0869 1.392 1.0905 1.0901 1.3945 1.0892 1.0891 1.4826 1.1038 1.1045 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 19 6 6 8 5 5 7 6 6 6 9 9 22 5 5 9 7 7 8 5 5 12 6 6 16 10 10 10 19 19 25 8 8 17 9 9 18 10 10 16 11 11 15 13 13 18 14 14 17 1 1 4 2 2 3 20 20 20 34 34 35 2 4 4 4 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 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 21 21 21 21 21 21 20 19 33 33 8 10 10 7 11 11 9 22 23 22 23 23 9 13 13 8 14 14 12 15 15 16 24 24 19 25 26 25 26 26 17 27 27 18 28 28 16 29 29 15 30 30 18 31 31 17 32 32 4 12 12 3 21 21 34 35 36 35 36 36 116.7989 113.4831 110.5531 118.4884 107.9156 119.7365 132.3478 110.4858 121.4176 128.0962 102.9416 111.7794 111.86 111.925 111.8997 106.5612 108.3887 131.6546 119.9565 110.268 128.7186 121.0134 122.4846 118.55 118.9642 118.2898 121.3276 120.3819 111.3751 110.5323 111.3958 108.3146 110.269 104.7099 118.8787 121.0041 120.1169 118.4433 121.2394 120.3173 121.0777 119.2344 119.6856 120.9281 119.3149 119.7565 120.874 119.2276 119.8984 120.8335 119.2763 119.8903 122.5202 124.937 112.2014 121.0375 107.1832 131.7581 112.6165 110.3242 111.2032 106.9494 108.1428 107.3714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 20 20 4 4 2 2 33 33 8 8 10 10 6 6 10 10 6 6 8 8 5 5 5 11 11 11 5 5 7 7 6 6 22 22 23 23 5 5 13 13 5 5 9 9 7 7 8 8 5 5 5 15 15 15 5 5 12 12 6 6 24 24 10 10 25 25 26 26 8 8 27 27 9 9 28 28 10 10 29 29 13 13 31 31 2 2 2 3 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 20 20 4 4 20 20 19 19 19 19 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 21 21 21 21 21 21 19 33 3 21 1 12 1 12 7 11 7 11 9 13 9 13 12 15 12 15 9 22 23 9 22 23 16 24 16 24 8 14 8 14 8 14 7 14 7 14 17 27 17 27 18 28 18 28 19 25 26 19 25 26 16 29 16 29 15 30 15 30 1 4 1 4 1 4 18 31 18 31 17 32 17 32 11 30 11 30 14 32 14 32 34 35 36 34 35 36 -84.5541 51.3605 -5.6179 175.8717 -6.228 -179.8226 -138.3948 48.0105 -0.148 -179.9249 179.745 -0.0319 0.1959 -179.6517 -179.6784 0.474 -179.7453 -0.1421 0.1169 179.7201 0.0453 -120.2456 120.3464 179.8033 59.5124 -59.8956 0.1603 179.8845 -179.574 0.1501 0.0783 -179.9627 120.269 -59.772 -120.1955 59.7635 -0.1703 179.867 179.6983 -0.2644 -179.8854 0.2612 0.2816 -179.5719 -179.8888 0.0944 0.0663 -179.9505 99.7963 -139.7445 -23.7704 -79.8053 40.6539 156.628 0.1884 -179.2622 179.8059 0.3553 -0.1149 179.6245 -179.8418 -0.1024 112.6094 -73.9797 -9.1459 164.265 -123.1855 50.2253 -0.1117 179.8121 179.7432 -0.3331 0.1069 -179.9241 -179.8765 0.0925 -0.0599 -179.7981 179.3883 -0.35 -0.0862 179.945 179.9906 0.0217 7.7571 -111.6548 129.32 -170.5319 70.0563 -48.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10957 LenP2D= 35409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.62D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00148 0.00323 0.00762 0.00949 0.01285 0.01342 0.01511 0.01532 0.01652 0.01680 0.01801 0.01832 0.02043 0.02053 0.02090 0.02093 0.02097 0.02118 0.02150 0.02181 0.02182 0.02193 0.02341 0.02928 0.03934 0.04193 0.04906 0.05695 0.06377 0.07111 0.07405 0.07707 0.08537 0.09288 0.10784 0.14053 0.15114 0.15821 0.15971 0.15999 0.16000 0.16002 0.16003 0.16034 0.16139 0.16444 0.16982 0.20431 0.21171 0.22093 0.22143 0.22700 0.23240 0.23498 0.23880 0.24694 0.24812 0.25002 0.25441 0.25994 0.26544 0.28394 0.28893 0.30537 0.30945 0.32121 0.32203 0.32439 0.32829 0.32905 0.33188 0.33258 0.33331 0.33583 0.34663 0.34781 0.34809 0.34888 0.34914 0.34972 0.35182 0.35269 0.36030 0.36165 0.37627 0.38265 0.40378 0.41787 0.42595 0.43468 0.43732 0.45352 0.45648 0.45951 0.46810 0.47838 0.48416 0.50272 0.52914 0.96492 1.05954 RFO step: Lambda=-1.99795489D-08. 1 2 0.00105195 0.00000085 0.00000089 0.00000084 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 R37 R38 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 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 D88 D89 D90 2.38300 2.70722 2.75573 2.33420 2.61575 1.93190 2.70487 2.80445 2.69274 2.87437 2.65492 2.87375 2.09354 2.09390 2.70594 2.67886 2.65474 2.87175 2.68434 2.67526 2.07099 2.91956 2.09086 2.08523 2.67226 2.06577 2.67751 2.07163 2.67293 2.07328 2.06992 2.67548 2.07022 2.07064 2.84733 2.08039 2.08850 2.07936 1.97100 2.09154 2.00367 2.18500 1.88890 2.09320 2.30101 1.92523 2.11932 2.23859 1.79662 1.95472 1.94753 1.95389 1.95496 1.85859 1.88875 2.30745 2.08691 1.92509 2.24430 2.11377 2.13959 2.05637 2.08710 2.07349 2.10787 2.10182 2.03639 1.92037 1.94890 1.84585 1.84313 1.85812 2.07804 2.13140 2.07359 2.07723 2.10662 2.09933 2.12738 2.07228 2.08344 2.09638 2.09754 2.08919 2.11181 2.08236 2.08899 2.09849 2.09371 2.09096 2.15472 2.15009 1.97746 2.14732 1.87644 2.25936 1.94200 1.89341 1.91590 1.88340 1.93221 1.89566 -1.33262 1.88738 -0.16432 2.96562 0.03877 3.13566 3.09324 -0.09305 0.01783 -3.13241 -3.11267 0.02027 -0.01754 3.11010 3.11114 -0.04440 3.10408 -0.02013 -0.02337 3.13561 -0.01109 -2.11296 2.08844 3.13990 1.03803 -1.04375 -0.00485 -3.14141 3.12641 -0.01015 0.00001 -3.13369 2.10245 -1.03125 -2.09440 1.05508 0.01054 -3.13825 -3.11917 0.01522 3.14156 -0.01963 -0.01527 3.10673 3.12899 -0.00931 -0.00396 3.14093 1.30730 -2.87377 -0.81442 -1.85198 0.25013 2.30949 0.00555 3.13321 -3.11919 0.00846 -0.00998 -3.13841 3.12660 -0.00183 -2.72237 0.46379 1.41952 -1.67750 -0.54597 2.64019 0.00453 3.13867 -3.11812 0.01601 -0.00699 -3.14067 3.13132 -0.00235 0.00969 3.13818 -3.11788 0.01062 0.00677 3.14045 -3.12734 0.00634 0.51614 -1.55313 2.66111 -2.63811 1.57581 -0.49314 0.00003 -0.00004 0.00004 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 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 -0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00005 0.00005 0.00002 -0.00013 0.00004 0.00009 -0.00005 -0.00007 0.00002 0.00004 0.00007 -0.00002 0.00064 -0.00227 -0.00018 -0.00016 -0.00148 -0.00109 0.00177 0.00216 -0.00002 -0.00007 0.00002 -0.00003 -0.00001 -0.00004 -0.00006 -0.00008 0.00003 -0.00001 0.00008 0.00004 0.00004 0.00030 0.00029 0.00010 0.00035 0.00035 0.00011 0.00002 0.00005 -0.00004 -0.00005 -0.00013 -0.00029 -0.00037 -0.00029 -0.00037 0.00004 0.00011 0.00006 0.00013 -0.00008 -0.00025 -0.00010 -0.00028 0.00006 0.00004 -0.00003 -0.00005 0.00019 0.00025 0.00019 0.00024 0.00029 0.00023 -0.00002 -0.00003 -0.00006 -0.00007 -0.00014 -0.00004 -0.00005 0.00005 0.00016 -0.00023 0.00019 -0.00020 0.00010 -0.00029 -0.00002 0.00005 0.00015 0.00021 -0.00010 -0.00009 -0.00008 -0.00007 0.00010 0.00000 0.00010 0.00000 0.00012 0.00011 0.00006 0.00004 -0.00066 -0.00064 -0.00059 -0.00063 -0.00061 -0.00056 2.38303 2.70706 2.75592 2.33424 2.61572 1.93191 2.70486 2.80443 2.69268 2.87438 2.65491 2.87375 2.09356 2.09388 2.70593 2.67885 2.65473 2.87185 2.68436 2.67526 2.07099 2.91949 2.09084 2.08523 2.67227 2.06577 2.67752 2.07163 2.67293 2.07329 2.06992 2.67547 2.07022 2.07064 2.84728 2.08037 2.08851 2.07936 1.97098 2.09165 2.00384 2.18494 1.88891 2.09319 2.30102 1.92523 2.11934 2.23858 1.79662 1.95459 1.94766 1.95374 1.95512 1.85859 1.88876 2.30742 2.08693 1.92508 2.24433 2.11375 2.13967 2.05639 2.08700 2.07349 2.10786 2.10183 2.03644 1.92028 1.94881 1.84591 1.84315 1.85816 2.07803 2.13140 2.07359 2.07724 2.10663 2.09931 2.12738 2.07228 2.08344 2.09637 2.09754 2.08920 2.11181 2.08235 2.08900 2.09850 2.09368 2.09098 2.15467 2.15014 1.97748 2.14719 1.87648 2.25945 1.94195 1.89334 1.91592 1.88343 1.93228 1.89564 -1.33198 1.88511 -0.16450 2.96546 0.03729 3.13457 3.09501 -0.09090 0.01781 -3.13248 -3.11265 0.02024 -0.01755 3.11007 3.11109 -0.04448 3.10410 -0.02014 -0.02330 3.13565 -0.01105 -2.11266 2.08874 3.14000 1.03838 -1.04340 -0.00475 -3.14140 3.12645 -0.01019 -0.00004 -3.13382 2.10216 -1.03162 -2.09469 1.05471 0.01058 -3.13814 -3.11911 0.01535 3.14148 -0.01988 -0.01537 3.10645 3.12905 -0.00927 -0.00399 3.14088 1.30749 -2.87352 -0.81423 -1.85175 0.25042 2.30972 0.00553 3.13318 -3.11925 0.00840 -0.01011 -3.13844 3.12655 -0.00178 -2.72221 0.46356 1.41971 -1.67770 -0.54587 2.63990 0.00451 3.13871 -3.11798 0.01623 -0.00709 -3.14075 3.13124 -0.00242 0.00979 3.13818 -3.11777 0.01062 0.00689 3.14056 -3.12728 0.00639 0.51548 -1.55377 2.66052 -2.63875 1.57520 -0.49370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.004862 0.001052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.854243e-08 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 R37 R38 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 20 21 21 21 19 4 20 20 19 33 6 8 10 7 11 9 22 23 9 13 14 12 15 16 24 19 25 26 17 27 18 28 16 29 30 18 31 32 21 34 35 36 1.261 1.4326 1.4583 1.2352 1.3842 1.0223 1.4314 1.4841 1.4249 1.5211 1.4049 1.5207 1.1079 1.108 1.4319 1.4176 1.4048 1.5197 1.4205 1.4157 1.0959 1.545 1.1064 1.1035 1.4141 1.0932 1.4169 1.0963 1.4145 1.0971 1.0954 1.4158 1.0955 1.0957 1.5067 1.1009 1.1052 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 19 6 6 8 5 5 7 6 6 6 9 9 22 5 5 9 7 7 8 5 5 12 6 6 16 10 10 10 19 19 25 8 8 17 9 9 18 10 10 16 11 11 15 13 13 18 14 14 17 1 1 4 2 2 3 20 20 20 34 34 35 2 4 4 4 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 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 21 21 21 21 21 21 20 19 33 33 8 10 10 7 11 11 9 22 23 22 23 23 9 13 13 8 14 14 12 15 15 16 24 24 19 25 26 25 26 26 17 27 27 18 28 28 16 29 29 15 30 30 18 31 31 17 32 32 4 12 12 3 21 21 34 35 36 35 36 36 112.9299 119.8367 114.802 125.1916 108.2262 119.9318 131.8381 110.3078 121.4281 128.262 102.9388 111.9975 111.5851 111.9498 112.0112 106.4895 108.2174 132.2072 119.5709 110.2994 128.5889 121.1101 122.5895 117.8212 119.5818 118.8024 120.7718 120.4252 116.6763 110.0291 111.6638 105.7591 105.6033 106.4623 119.0627 122.12 118.808 119.0165 120.7003 120.2829 121.8901 118.7327 119.3724 120.1138 120.1799 119.702 120.9979 119.3107 119.69 120.2349 119.9607 119.8029 123.4564 123.1911 113.3001 123.0322 107.5119 129.4518 111.2684 108.4841 109.7732 107.9106 110.7074 108.6134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 20 20 4 4 2 2 33 33 8 8 10 10 6 6 10 10 6 6 8 8 5 5 5 11 11 11 5 5 7 7 6 6 22 22 23 23 5 5 13 13 5 5 9 9 7 7 8 8 5 5 5 15 15 15 5 5 12 12 6 6 24 24 10 10 25 25 26 26 8 8 27 27 9 9 28 28 10 10 29 29 13 13 31 31 2 2 2 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 20 4 4 20 20 19 19 19 19 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 7 7 11 11 11 11 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 21 21 21 21 21 19 33 3 21 1 12 1 12 7 11 7 11 9 13 9 13 12 15 12 15 9 22 23 9 22 23 16 24 16 24 8 14 8 14 8 14 7 14 7 14 17 27 17 27 18 28 18 28 19 25 26 19 25 26 16 29 16 29 15 30 15 30 1 4 1 4 1 4 18 31 18 31 17 32 17 32 11 30 11 30 14 32 14 32 34 35 36 34 35 -76.3535 108.1392 -9.4147 169.9174 2.2211 179.66 177.2296 -5.3315 1.0216 -179.4741 -178.3427 1.1616 -1.0051 178.1957 178.2555 -2.5437 177.8505 -1.1531 -1.3391 179.6573 -0.6356 -121.0636 119.659 179.9031 59.475 -59.8023 -0.2782 -179.9897 179.1298 -0.5817 0.0007 -179.5473 120.4615 -59.0865 -120.0006 60.4514 0.6042 -179.8085 -178.7152 0.8721 179.998 -1.1247 -0.8748 178.0025 179.2781 -0.5332 -0.2268 179.9619 74.9026 -164.6551 -46.6627 -106.1108 14.3316 132.324 0.3181 179.5195 -178.7165 0.4849 -0.5716 -179.8175 179.1409 -0.1049 -155.98 26.5733 81.3327 -96.1139 -31.2817 151.2716 0.2595 179.8323 -178.6553 0.9175 -0.4007 -179.9469 179.4114 -0.1348 0.5552 179.8047 -178.6412 0.6083 0.3877 179.9346 -179.1834 0.3635 29.5724 -88.9877 152.4703 -151.1528 90.2871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:21,18,17,16,14,11,15,13,7,12,20,9,6,10,8,19,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36O1OO1NC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;;s5;s6;s5;s7s8;s5;s6;s10;s8;s9;s10;s11s15;s13;s14s17;s1s4s12;s2s3;s20;s7;s7;s11;s12;s12;s13;s14;s15;s16;s17;s18;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.664246 0.000000 3.501233 2.279018 0.000000 2.324184 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2.423552 1.521052 0.000000 4.386814 4.955247 6.616759 3.961327 1.484051 2.362193 2.423613 0.000000 5.766162 6.015318 7.842904 5.137518 2.362515 2.379506 1.520723 1.431921 0.000000 3.753320 4.248477 5.070469 2.841012 1.424936 2.472772 3.769847 2.655927 3.764383 0.000000 6.492379 6.174794 7.235869 4.997864 2.473803 1.404921 2.633260 3.702766 3.760971 2.875250 0.000000 2.471876 3.797106 4.287546 2.448404 2.583117 3.885885 4.999744 3.238194 4.605947 1.519665 4.394072 0.000000 3.719477 4.795517 6.461432 3.997696 2.653046 3.758010 3.760487 1.417589 2.462407 3.387223 5.052832 3.325767 0.000000 6.470234 6.805185 8.784457 6.112542 3.701119 3.762045 2.636503 2.470358 1.404828 5.055247 5.116732 5.692017 2.857574 0.000000 4.790021 4.880342 5.307447 3.520661 2.436722 2.802260 4.310184 3.879652 4.739977 1.420494 2.452378 2.541360 4.776731 6.116503 0.000000 6.066629 5.806361 6.423513 4.554286 2.833405 2.427852 3.886192 4.293113 4.751307 2.478183 1.415688 3.857046 5.463278 6.153450 1.414452 0.000000 4.735411 5.752752 7.578166 5.188324 3.882407 4.745112 4.318425 2.440651 2.811244 4.775721 6.122533 4.712925 1.414097 2.456072 6.142166 6.714698 0.000000 6.029046 6.687007 8.663561 6.130206 4.292412 4.753264 3.890861 2.831985 2.431476 5.462909 6.155204 5.729923 2.462996 1.416876 6.710649 7.010377 1.415805 0.000000 1.261028 2.437526 3.185396 1.384195 3.371768 4.685114 5.634406 3.678733 5.048137 2.608526 5.295294 1.544964 3.418266 5.962623 3.587869 4.833882 4.660837 5.796488 0.000000 3.185469 1.458272 1.235204 2.409722 5.893783 6.894575 7.821107 6.246938 7.389824 5.163256 7.230484 4.475223 6.012003 8.206748 5.604516 6.633984 6.991900 8.026548 3.117301 0.000000 4.167307 2.391471 2.482182 3.693048 7.095517 8.071127 8.839082 7.249467 8.303208 6.524096 8.491198 5.831473 6.870255 8.950165 7.040123 8.005228 7.639562 8.645429 4.367604 1.506740 0.000000 7.136387 6.626929 8.443892 5.822703 3.193522 2.191643 1.107852 3.189255 2.190758 4.474130 2.999122 5.732849 4.448178 3.000725 4.891017 4.312545 4.883671 4.309322 6.175843 8.000957 8.915251 0.000000 7.425073 7.529805 9.121643 6.489348 3.180449 2.186646 1.108045 3.187000 2.191670 4.447190 2.994625 5.690551 4.457581 3.009508 4.866304 4.299081 4.897073 4.321079 6.502694 8.841190 9.900473 1.775375 0.000000 7.564806 7.085580 8.181111 5.985112 3.468906 2.179521 2.918519 4.539385 4.300570 3.971140 1.095921 5.489795 5.937160 5.548177 3.447685 2.185543 6.887936 6.731793 6.364857 8.153247 9.370902 3.027918 3.031198 0.000000 2.887751 4.250285 4.116863 2.960545 3.469467 4.624952 5.875980 4.292891 5.623690 2.164564 4.861049 1.106435 4.400218 6.751042 2.622512 4.029628 5.770812 6.807627 2.130643 4.604703 6.037687 6.614212 6.496123 5.932429 0.000000 2.595701 4.517055 5.095915 3.289994 2.839635 4.204612 5.102923 3.095004 4.480274 2.182906 4.913029 1.103458 2.889317 5.407051 3.345374 4.560605 4.179502 5.277295 2.126414 5.219432 6.468574 5.956554 5.683901 5.988291 1.770251 0.000000 2.724927 4.283387 5.706448 3.489520 3.000902 4.322462 4.625953 2.202823 3.468782 3.263180 5.473412 2.721228 1.093157 3.950059 4.679797 5.612739 2.164361 3.441458 2.634773 5.336447 6.225795 5.327819 5.345483 6.455889 3.728935 2.201295 0.000000 7.545897 7.717148 9.750094 7.063051 4.539505 4.304004 2.923427 3.466470 2.178959 5.942785 5.549794 6.703639 3.953812 1.096257 6.883279 6.731660 3.450310 2.185370 7.002918 9.144364 9.849037 3.035034 3.045621 5.782970 7.745679 6.450380 5.046179 0.000000 4.827472 4.996849 4.912405 3.688804 3.430148 3.899249 5.406151 4.805259 5.776050 2.172533 3.441750 2.721985 5.530383 7.130997 1.097134 2.174094 6.932726 7.627875 3.703756 5.440744 6.930436 5.975700 5.943008 4.348360 2.348439 3.601996 5.247591 7.937174 0.000000 6.907489 6.506935 6.867691 5.317324 3.928641 3.424944 4.802491 5.386922 5.789009 3.462101 2.182448 4.717323 6.553499 7.183199 2.176195 1.095354 7.810030 8.085862 5.673893 7.193236 8.575034 5.124963 5.112025 2.521330 4.694244 5.470430 6.666502 7.700599 2.495339 0.000000 4.747498 6.014203 7.756451 5.606194 4.805289 5.778610 5.412750 3.432146 3.906700 5.524195 7.134584 5.192000 2.171770 3.445714 6.930270 7.629241 1.095512 2.177413 4.958719 7.138037 7.649015 5.960829 5.978989 7.939633 6.191604 4.562660 2.477214 4.351606 7.626692 8.721390 0.000000 6.868147 7.533839 9.558525 7.092379 5.386369 5.790067 4.805162 3.927663 3.426602 6.553674 7.183655 6.762264 3.450703 2.181478 7.806346 8.085300 2.178814 1.095734 6.752533 8.858249 9.355677 5.119031 5.132980 7.698754 7.834734 6.257730 4.335315 2.516904 8.720810 9.154488 2.503028 0.000000 3.268348 2.079954 3.255282 1.022319 3.094975 3.901342 4.978374 3.854600 4.878694 2.484858 4.179730 2.651458 4.245015 5.987070 2.882857 3.727095 5.479685 6.239820 2.142940 3.056792 4.337203 5.213937 5.954664 5.116010 3.137360 3.617601 3.953888 6.856360 3.163044 4.449095 6.062692 7.247740 0.000000 4.659312 2.450145 3.304176 3.876570 7.068542 7.930471 8.562047 7.133768 8.041398 6.691769 8.395606 6.193042 6.812945 8.610140 7.237780 8.063926 7.474471 8.347542 4.736710 2.164629 1.100893 8.515306 9.652994 9.206110 6.550863 6.834592 6.317894 9.435769 7.270071 8.661510 7.528655 9.009529 4.393155 0.000000 3.936835 2.872710 2.999769 4.082694 7.379406 8.473248 9.168146 7.362675 8.464367 6.843181 9.024874 5.968757 6.775541 8.997327 7.521443 8.579451 7.430499 8.522804 4.448060 2.132510 1.105187 9.318714 10.211045 9.954616 6.205349 6.439145 6.049318 9.933151 7.429144 9.226549 7.285595 9.162255 4.891551 1.783745 0.000000 5.030058 3.306400 2.708916 4.514405 7.972883 8.905898 9.752259 8.237807 9.299990 7.295946 9.203761 6.603414 7.911061 9.997653 7.660165 8.609941 8.721777 9.729950 5.209559 2.145412 1.100351 9.807236 10.809094 10.058462 6.666738 7.297940 7.241863 10.888483 7.428657 9.073350 8.733811 10.451575 5.068776 1.810913 1.791233 0.000000 0.4461983 0.2086181 0.1636848 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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12246 NPrTT= 63321 LenC2= 10793 LenP2D= 34688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.79D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 231 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -935.606297243808 -935.488975580533 0.117321663275 -935.861650272396 -0.372674691863 -935.879771923943 -0.018121651547 -935.990621695915 -0.110849771972 -935.997300850620 -0.006679154705 -935.998441960677 -0.001141110057 -935.998680246686 -0.000238286008 -935.998692089470 -0.000011842784 -935.998746047628 -0.000053958158 -935.998745356876 0.000000690752 -935.998746468074 -0.000001111198 -935.998746548790 -0.000000080716 -935.998746571969 -0.000000023178 -935.998746577365 -0.000000005397 -935.998746577394 -0.000000000029 -935.998746577434 -0.000000000040 -935.998746577 17 9.325668289709e+02 -5.389969202104e+03 1.917964061183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.11469878e-01 7.22940792e-01 6.14208174e-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 36 8 8 8 7 6 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 0.054715778 -0.042465770 -0.010736020 0.027641736 0.020137301 -0.013026019 -0.040429218 -0.030217456 0.039271339 -0.019647379 -0.013598389 -0.005366026 -0.012585399 0.004865889 0.011528028 -0.000365412 0.009702842 -0.002312945 -0.003378598 0.000015933 0.003299791 -0.008349042 -0.009104788 0.010745528 0.002641255 -0.009879878 0.001012695 0.002252859 -0.008747806 -0.004959745 -0.001508070 -0.005864360 0.003654929 -0.006567559 0.000896664 -0.023526599 0.009293558 0.007480999 -0.012077994 -0.003162859 0.006109024 0.001085298 0.006076787 -0.000039951 -0.005730480 -0.003768032 -0.011275220 0.008312716 0.008352413 0.001447230 -0.009574338 -0.007137427 0.011386113 0.003388493 -0.042707992 0.046749668 0.006045325 0.029571288 0.020061954 -0.025682094 0.021101101 0.003539780 0.005570594 -0.000316739 0.000024729 0.000524581 -0.000698613 0.000028521 0.000276517 -0.003919907 -0.001340128 0.004249222 0.004209319 0.003017003 0.007775971 0.004698593 -0.009135171 0.006319775 0.000696306 0.005535358 0.000154240 -0.004372561 0.001959889 0.003722208 0.002346189 -0.002266305 -0.002110851 0.000338201 -0.003855689 0.000889207 0.001623492 0.003038996 -0.002717892 -0.000745950 0.004643549 -0.000701595 -0.007888857 0.001418084 -0.002359054 -0.004510559 -0.001512332 -0.000152033 -0.001918857 -0.001520458 0.000968158 -0.001579845 -0.001235826 0.002239072 0.054715778 0.013766382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.020512480418 -936.020540275226 -0.000027794808 -936.020540026897 0.000000248329 -936.020540444661 -0.000000417764 -936.020540503230 -0.000000058569 -936.020540517876 -0.000000014647 -936.020540518127 -0.000000000251 -936.020540518184 -0.000000000057 -936.020540518173 0.000000000010 -936.020540518 9 9.314922537297e+02 -5.321193853762e+03 1.884319087268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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 V V V V V V V -18.845720 -18.781081 -18.741519 -14.078120 -10.043913 -10.013261 -9.928868 -9.922291 -9.921437 -9.920247 -9.919036 -9.917494 -9.916385 -9.915228 -9.915031 -9.914360 -9.913999 -9.908381 -9.908073 -9.905962 -9.905626 -1.042115 -0.974542 -0.943056 -0.818135 -0.808996 -0.774631 -0.737354 -0.718734 -0.696657 -0.684994 -0.659843 -0.647308 -0.627865 -0.585220 -0.569268 -0.542528 -0.535905 -0.528873 -0.520380 -0.470356 -0.456032 -0.447507 -0.444216 -0.434788 -0.424011 -0.418571 -0.413725 -0.407288 -0.396915 -0.394801 -0.384810 -0.377443 -0.370694 -0.368436 -0.365165 -0.360501 -0.351403 -0.344763 -0.332119 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0.681445 0.704165 0.715918 0.724467 0.730279 0.758688 0.770170 0.784102 0.792505 0.801230 0.816309 0.826217 0.848777 0.863138 0.877481 0.906502 0.910159 0.917822 0.929384 0.940455 0.947202 0.960070 0.967715 0.975812 1.001539 1.008818 1.017788 1.056676 1.060887 1.071370 1.095145 1.099956 1.125623 1.134496 1.139686 1.166074 1.196034 1.204702 1.223841 1.243234 1.248100 1.280865 1.339433 1.375145 1.410720 1.446542 1.459382 1.498830 1.621800 1.662036 1.724860 22.284252 22.346718 22.452126 22.462886 22.539592 22.576064 22.592938 22.596110 22.613094 22.643345 22.655394 22.677661 22.708845 22.711156 22.744162 22.798837 22.814021 31.435152 41.470314 41.501322 41.568137 29.116449 29.116797 29.117322 22.046072 15.957939 15.957334 15.954638 15.952190 15.953020 15.954572 15.954872 15.952476 15.953164 15.955608 15.955267 15.954802 15.954560 15.955056 15.955451 15.954328 15.955426 2.441346 2.702208 2.700726 1.664907 2.005027 1.514824 1.502469 1.548501 1.593613 1.608648 1.643505 1.634098 1.585942 1.754072 1.537497 1.703750 1.401630 1.498835 1.476870 1.193041 1.804230 1.390508 1.343973 1.546879 1.459379 1.278458 1.454675 0.946534 1.371140 1.326099 1.492467 1.447950 1.272374 1.601980 1.730930 1.546062 1.849435 1.692850 1.245868 1.445177 1.056446 1.426208 1.545661 1.549207 1.473766 2.385425 1.119477 2.384931 1.342498 2.231668 1.230175 1.941684 1.473163 1.442357 2.246137 1.401793 1.473083 2.145924 1.672675 2.955591 1.527102 1.595616 1.181494 1.668218 1.139127 1.304313 1.221279 1.741637 1.683771 1.287045 1.312599 1.178533 1.248546 1.193803 1.299833 1.276893 1.283454 1.277055 1.182817 1.170702 1.491134 1.570623 1.202918 1.562763 1.579579 1.607922 1.132168 1.237078 1.155648 1.340869 1.393456 1.332791 1.202254 1.678580 1.337805 1.503839 1.496298 1.721538 1.509040 1.830069 1.506750 1.740244 1.673998 1.699827 1.652867 1.863513 1.734123 1.841178 1.518720 1.869225 2.138800 2.144440 1.896377 1.795919 1.834075 1.597696 2.098367 1.878347 2.111775 2.034486 1.765763 2.160456 2.135870 2.092716 2.125328 1.769769 2.155116 2.260180 2.044381 2.818026 2.381061 2.203944 2.042959 1.770981 1.975634 2.634785 2.094814 2.140806 2.123378 2.013411 2.550658 2.138408 2.322869 3.366719 3.265493 2.467468 2.374593 2.370183 2.227958 2.442148 2.173575 2.692629 2.369200 2.575781 2.506634 2.463909 2.627693 2.610675 2.587124 2.545474 2.694342 2.612329 2.603224 2.930978 2.886323 2.933781 2.883535 2.822301 2.870949 3.027669 2.823097 2.926157 3.009019 2.838734 2.766036 2.903595 2.666268 2.674102 2.617679 2.729376 2.874253 2.694222 2.628603 2.854037 2.838867 2.688894 2.803022 3.206287 2.953032 2.955530 3.449335 2.913832 3.010248 2.903711 2.959334 5.133901 5.192094 5.191447 57.411283 57.406611 57.403488 57.404725 57.411451 57.409825 57.388748 57.405517 57.407379 57.405609 57.399277 57.399666 57.385702 57.403972 57.395530 57.386752 57.382453 80.072216 105.844353 105.846857 105.842876 9.314922537297D+02 PT9742.800S 2017-10-26T10:32:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O N C 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 -0.171686 -0.204134 -0.191759 -0.256205 -0.030091 0.325993 -0.711641 0.126755 0.293862 0.395000 -0.452486 -0.699365 -0.329286 -0.438509 -0.403722 -0.229649 -0.302269 -0.233015 0.222371 0.277376 -0.763472 0.246116 0.245259 0.250076 0.256237 0.235752 0.232912 0.250118 0.251174 0.229811 0.234260 0.230836 0.336029 0.268942 0.261690 0.246717 0.00000 -10.01326 -9.92887 -9.92229 -9.92144 -9.92025 -9.91904 -9.91749 -9.91639 -9.91523 -9.91503 -9.91436 -9.91400 -9.90838 -9.90807 -9.90596 -9.90563 -1.04211 -0.97454 -0.94306 -0.81814 -0.80900 -0.77463 -0.73735 -0.71873 -0.69666 -0.68499 -0.65984 -0.64731 -0.62786 -0.58522 -0.56927 -0.54253 -0.53590 -0.52887 -0.52038 -0.47036 -0.45603 -0.44751 -0.44422 -0.43479 -0.42401 -0.41857 -0.41372 -0.40729 -0.39692 -0.39480 -0.38481 -0.37744 -0.37069 -0.36844 -0.36517 -0.36050 -0.35140 -0.34476 -0.33212 -0.32221 -0.32025 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0.91016 0.91782 0.92938 0.94046 0.94720 0.96007 0.96771 0.97581 1.00154 1.00882 1.01779 1.05668 1.06089 1.07137 1.09514 1.09996 1.12562 1.13450 1.13969 1.16607 1.19603 1.20470 1.22384 1.24323 1.24810 1.28086 1.33943 1.37515 1.41072 1.44654 1.45938 1.49883 1.62180 1.66204 1.72486 22.28425 22.34672 22.45213 22.46289 22.53959 22.57606 22.59294 22.59611 22.61309 22.64335 22.65539 22.67766 22.70884 22.71116 22.74416 22.79884 22.81402 31.43515 41.47031 41.50132 41.56814 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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|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|V|V|V|V|V|V|V -18.84572 -18.78108 -18.74152 -14.07812 -10.04391 -10.01326 -9.92887 -9.92229 -9.92144 -9.92025 -9.91904 -9.91749 -9.91639 -9.91523 -9.91503 -9.91436 -9.91400 -9.90838 -9.90807 -9.90596 -9.90563 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-0.03371 0.09501 1.17439 0.81376 0.75351 0.42614 0.85763 0.91370 0.81197 -0.03226 -0.07402 0.08302 1.17435 0.81388 0.74728 0.41993 0.85474 0.91230 0.82648 -0.02945 -0.15864 0.07196 1.17436 0.81403 0.74788 0.58143 0.87796 0.90760 0.83830 0.20749 0.06394 0.22247 1.17420 0.81409 0.72002 0.72794 0.86289 0.93202 0.90967 0.10636 0.25311 0.18196 1.17436 0.81396 0.75107 0.56494 0.89196 0.90743 0.81949 0.17924 0.03941 0.20024 1.17436 0.81403 0.74764 0.57415 0.88338 0.91017 0.82964 0.21443 0.07471 0.20543 1.17439 0.81403 0.75076 0.55879 0.87234 0.90971 0.83072 0.20237 0.12404 0.20036 1.17441 0.81414 0.75455 0.52370 0.85643 0.92415 0.82456 0.06698 0.14106 0.15845 1.17441 0.81410 0.75378 0.53754 0.86991 0.91134 0.82308 0.11052 0.07694 0.20313 1.17442 0.81414 0.75536 0.53141 0.86236 0.92485 0.81331 0.06756 0.15059 0.14082 1.17457 0.81406 0.79404 0.25035 0.85367 0.79068 0.82792 0.08483 0.12619 0.02676 1.17477 0.81397 0.82217 0.22715 0.81501 0.84760 0.73760 0.06083 0.07150 0.12784 1.17415 0.81436 0.72829 0.71476 0.89927 0.91475 0.93813 0.16867 0.18129 0.21062 0.50491 0.25083 0.50456 0.24969 0.51590 0.23858 0.50709 0.22832 0.50663 0.23481 0.51613 0.22445 0.51634 0.24166 0.51548 0.24169 0.51562 0.25399 0.51559 0.25250 0.51594 0.25706 0.48303 0.16060 0.50398 0.24144 0.49887 0.23061 0.50359 0.24929 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 36 O O O N C 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 -0.252828 -0.204426 -0.193116 -0.304684 0.051250 0.285036 -0.702469 0.120146 0.272163 0.367161 -0.435462 -0.682257 -0.342105 -0.427929 -0.437515 -0.238424 -0.274748 -0.234817 0.256947 0.301556 -0.744295 0.244254 0.245751 0.245523 0.264591 0.258563 0.259418 0.242001 0.242822 0.230385 0.231918 0.227002 0.356368 0.254579 0.270518 0.247121 0.00000 -9.37191160e-01 2.63196770e-02 1.34231375e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3821 0.0669 3.4118 4.1617 -111.4492 -113.8263 -121.0142 4.6204 5.3013 -1.7479 3.9807 1.6036 -5.5843 4.6204 5.3013 -1.7479 -2.8295 8.3937 36.8420 -39.5917 57.7714 91.0921 -12.0361 -6.6612 1.5075 7.1493 -4874.2948 -2340.7189 -900.5251 567.3022 118.4571 309.0474 157.9433 -29.7813 261.1752 -1382.9709 -1051.0162 -553.3323 94.2606 -52.4029 125.1716 0 -936.0205405 4.781E-9 1.604E-5 2.9595388,1.1922423,-4.151781,3.4351303,3.9413761,-1.2995099 C01 [X(C17H15N1O3)] -0.9371912 0.0263197 1.3423138 @ 0.000020151 0.000021223 -0.000010495 -0.000056567 -0.000011256 -0.000009187 -0.000006749 -0.000020304 -0.000009888 0.000020819 0.000047259 -0.000009887 0.000011261 -0.000009861 -0.000004737 0.000015586 0.000001721 0.000016714 -0.000036970 -0.000014412 -0.000048390 -0.000007826 0.000005072 -0.000000451 0.000012023 0.000008749 0.000018245 -0.000045794 0.000017409 0.000018146 -0.000004780 0.000002269 -0.000006174 0.000045980 0.000004499 -0.000017581 -0.000003804 -0.000011096 -0.000010328 0.000004816 -0.000003056 -0.000005832 0.000001777 -0.000000838 -0.000002977 0.000001834 0.000005082 0.000011459 -0.000001565 0.000003025 0.000003197 0.000007177 -0.000001071 -0.000007405 -0.000026724 -0.000056489 0.000035707 0.000042734 0.000003643 0.000009162 0.000004677 0.000001126 0.000008900 0.000017650 0.000009444 0.000007036 0.000002410 0.000007737 0.000018534 -0.000001973 0.000005690 0.000002770 -0.000010403 -0.000002778 0.000011031 -0.000007320 -0.000000583 0.000006019 0.000003885 0.000000476 0.000004995 0.000002349 0.000004597 -0.000004022 -0.000002914 -0.000001339 0.000004327 -0.000002373 0.000003823 0.000005019 0.000002109 -0.000003545 -0.000005740 -0.000000375 -0.000001784 -0.000006154 0.000005700 -0.000004684 -0.000003502 -0.000003531 -0.000001438 -0.000005952 -0.000000601 -0.000004487 -0.000006484 -0.000002669 -0.000003823 -0.000006075 266.18679999999983 AuxInfo=1/0/N:21,18,17,16,14,11,15,13,7,12,20,9,6,10,8,19,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36O1OO1NC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;;s5;s6;s5;s7s8;s5;s6;s10;s8;s9;s10;s11s15;s13;s14s17;s1s4s12;s2s3;s20;s7;s7;s11;s12;s12;s13;s14;s15;s16;s17;s18;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000187907 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C17H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:21,18,17,16,14,11,15,13,7,12,20,9,6,10,8,19,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36O1OO1NC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;;s5;s6;s5;s7s8;s5;s6;s10;s8;s9;s10;s11s15;s13;s14s17;s1s4s12;s2s3;s20;s7;s7;s11;s12;s12;s13;s14;s15;s16;s17;s18;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3182.inp" -scrdir="/scratch/" chk=000187907-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 000187907 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 16 16 16 14 12 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 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 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 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| 0.000171 0.000044 0.091784 0.026646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.588961e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.3620318160 240 564 240 74 74 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 36 36 36 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 0 266.18679999999983 AuxInfo=1/0/N:21,18,17,16,14,11,15,13,7,12,20,9,6,10,8,19,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36O1OO1NC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;;s5;s6;s5;s7s8;s5;s6;s10;s8;s9;s10;s11s15;s13;s14s17;s1s4s12;s2s3;s20;s7;s7;s11;s12;s12;s13;s14;s15;s16;s17;s18;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.799012 0.000000 3.330222 2.369822 0.000000 2.330405 1.432600 2.711474 0.000000 4.397575 4.717973 6.054062 3.485220 0.000000 5.773630 5.685494 7.064599 4.537894 1.431354 0.000000 6.574689 6.482105 8.167460 5.509599 2.423551 1.521052 0.000000 4.386814 4.955247 6.616760 3.961327 1.484051 2.362194 2.423612 0.000000 5.766162 6.015318 7.842904 5.137518 2.362515 2.379506 1.520722 1.431921 0.000000 3.753320 4.248477 5.070469 2.841012 1.424936 2.472772 3.769847 2.655927 3.764383 0.000000 6.492378 6.174794 7.235869 4.997864 2.473802 1.404920 2.633260 3.702766 3.760970 2.875250 0.000000 2.471876 3.797106 4.287546 2.448404 2.583117 3.885884 4.999744 3.238194 4.605947 1.519665 4.394071 0.000000 3.719476 4.795517 6.461432 3.997696 2.653047 3.758010 3.760486 1.417589 2.462408 3.387223 5.052832 3.325766 0.000000 6.470233 6.805185 8.784457 6.112542 3.701119 3.762046 2.636503 2.470357 1.404829 5.055247 5.116732 5.692017 2.857574 0.000000 4.790021 4.880342 5.307448 3.520662 2.436722 2.802260 4.310184 3.879652 4.739977 1.420494 2.452378 2.541361 4.776732 6.116503 0.000000 6.066628 5.806361 6.423513 4.554286 2.833404 2.427852 3.886192 4.293112 4.751306 2.478182 1.415688 3.857045 5.463278 6.153450 1.414452 0.000000 4.735411 5.752752 7.578166 5.188324 3.882408 4.745112 4.318425 2.440650 2.811245 4.775721 6.122533 4.712925 1.414097 2.456071 6.142166 6.714698 0.000000 6.029046 6.687007 8.663561 6.130206 4.292413 4.753265 3.890860 2.831985 2.431477 5.462910 6.155204 5.729923 2.462997 1.416875 6.710649 7.010377 1.415805 0.000000 1.261028 2.437527 3.185397 1.384195 3.371768 4.685113 5.634405 3.678733 5.048137 2.608525 5.295293 1.544963 3.418265 5.962622 3.587869 4.833882 4.660837 5.796488 0.000000 3.185469 1.458271 1.235204 2.409721 5.893783 6.894574 7.821106 6.246938 7.389823 5.163255 7.230483 4.475222 6.012002 8.206748 5.604516 6.633984 6.991900 8.026548 3.117301 0.000000 4.167306 2.391471 2.482182 3.693048 7.095517 8.071126 8.839081 7.249467 8.303207 6.524095 8.491197 5.831473 6.870254 8.950164 7.040123 8.005227 7.639562 8.645429 4.367604 1.506740 0.000000 7.136387 6.626929 8.443893 5.822704 3.193522 2.191643 1.107852 3.189255 2.190758 4.474131 2.999122 5.732849 4.448179 3.000725 4.891018 4.312545 4.883671 4.309321 6.175844 8.000957 8.915251 0.000000 7.425073 7.529805 9.121643 6.489349 3.180449 2.186646 1.108045 3.187000 2.191670 4.447191 2.994626 5.690552 4.457582 3.009508 4.866304 4.299081 4.897073 4.321079 6.502694 8.841189 9.900473 1.775375 0.000000 7.564806 7.085580 8.181111 5.985112 3.468905 2.179521 2.918520 4.539386 4.300570 3.971139 1.095921 5.489795 5.937160 5.548178 3.447685 2.185542 6.887936 6.731794 6.364857 8.153246 9.370902 3.027919 3.031199 0.000000 2.887751 4.250285 4.116864 2.960545 3.469467 4.624951 5.875979 4.292891 5.623689 2.164563 4.861048 1.106435 4.400218 6.751042 2.622511 4.029627 5.770812 6.807627 2.130643 4.604702 6.037687 6.614212 6.496123 5.932428 0.000000 2.595701 4.517054 5.095915 3.289993 2.839635 4.204612 5.102922 3.095004 4.480274 2.182906 4.913028 1.103458 2.889317 5.407050 3.345373 4.560604 4.179502 5.277296 2.126413 5.219431 6.468573 5.956554 5.683901 5.988290 1.770251 0.000000 2.724927 4.283388 5.706449 3.489520 3.000903 4.322462 4.625952 2.202823 3.468782 3.263180 5.473412 2.721229 1.093157 3.950058 4.679797 5.612739 2.164361 3.441458 2.634773 5.336447 6.225795 5.327819 5.345483 6.455889 3.728936 2.201295 0.000000 7.545896 7.717148 9.750094 7.063051 4.539505 4.304005 2.923427 3.466470 2.178959 5.942785 5.549794 6.703639 3.953813 1.096257 6.883280 6.731660 3.450310 2.185370 7.002917 9.144364 9.849037 3.035034 3.045621 5.782970 7.745679 6.450380 5.046179 0.000000 4.827472 4.996849 4.912405 3.688804 3.430149 3.899249 5.406152 4.805260 5.776051 2.172533 3.441751 2.721986 5.530384 7.130998 1.097134 2.174094 6.932726 7.627876 3.703756 5.440744 6.930436 5.975701 5.943009 4.348360 2.348438 3.601996 5.247592 7.937175 0.000000 6.907488 6.506934 6.867690 5.317324 3.928640 3.424944 4.802491 5.386922 5.789008 3.462100 2.182448 4.717322 6.553499 7.183199 2.176194 1.095354 7.810030 8.085862 5.673892 7.193235 8.575033 5.124963 5.112025 2.521330 4.694243 5.470429 6.666502 7.700599 2.495339 0.000000 4.747498 6.014204 7.756452 5.606194 4.805289 5.778611 5.412750 3.432146 3.906700 5.524196 7.134584 5.192000 2.171770 3.445714 6.930271 7.629241 1.095513 2.177414 4.958719 7.138037 7.649014 5.960830 5.978989 7.939633 6.191605 4.562660 2.477213 4.351606 7.626693 8.721390 0.000000 6.868147 7.533839 9.558525 7.092379 5.386370 5.790068 4.805161 3.927663 3.426602 6.553675 7.183655 6.762264 3.450703 2.181477 7.806346 8.085300 2.178813 1.095733 6.752533 8.858249 9.355677 5.119031 5.132980 7.698755 7.834734 6.257730 4.335314 2.516904 8.720811 9.154488 2.503027 0.000000 3.268347 2.079954 3.255282 1.022319 3.094975 3.901342 4.978374 3.854600 4.878693 2.484857 4.179730 2.651458 4.245015 5.987070 2.882857 3.727094 5.479685 6.239820 2.142941 3.056792 4.337202 5.213937 5.954664 5.116010 3.137359 3.617600 3.953888 6.856360 3.163044 4.449094 6.062692 7.247740 0.000000 4.659311 2.450144 3.304176 3.876569 7.068542 7.930471 8.562046 7.133768 8.041397 6.691769 8.395606 6.193042 6.812944 8.610139 7.237780 8.063925 7.474471 8.347542 4.736710 2.164629 1.100893 8.515307 9.652994 9.206109 6.550863 6.834591 6.317894 9.435769 7.270070 8.661510 7.528655 9.009528 4.393155 0.000000 3.936835 2.872710 2.999768 4.082693 7.379406 8.473248 9.168146 7.362675 8.464367 6.843180 9.024873 5.968757 6.775541 8.997327 7.521443 8.579450 7.430499 8.522804 4.448060 2.132510 1.105187 9.318714 10.211045 9.954616 6.205349 6.439145 6.049318 9.933151 7.429143 9.226548 7.285596 9.162255 4.891551 1.783745 0.000000 5.030058 3.306400 2.708915 4.514405 7.972884 8.905898 9.752259 8.237808 9.299990 7.295946 9.203761 6.603414 7.911062 9.997653 7.660165 8.609941 8.721777 9.729951 5.209560 2.145412 1.100352 9.807237 10.809094 10.058462 6.666738 7.297940 7.241863 10.888483 7.428656 9.073349 8.733811 10.451576 5.068777 1.810913 1.791233 0.000000 C17H15NO3 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 0 266.18679999999983 AuxInfo=1/0/N:21,18,17,16,14,11,15,13,7,12,20,9,6,10,8,19,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:36O1OO1NC3C3CC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;s2;;s5;s6;s5;s7s8;s5;s6;s10;s8;s9;s10;s11s15;s13;s14s17;s1s4s12;s2s3;s20;s7;s7;s11;s12;s12;s13;s14;s15;s16;s17;s18;s4;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4461983 0.2086181 0.1636848 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= 12246 NPrTT= 63321 LenC2= 10793 LenP2D= 34688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.79D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -935.620927827632 -935.101673552064 0.519254275568 -935.752432324860 -0.650758772796 -936.000041291969 -0.247608967109 -936.012278526981 -0.012237235012 -936.019546489639 -0.007267962658 -936.020385108281 -0.000838618642 -936.020483631754 -0.000098523473 -936.020514357736 -0.000030725982 -936.020519763230 -0.000005405494 -936.020566904253 -0.000047141023 -936.020566606256 0.000000297996 -936.020567317862 -0.000000711606 -936.020567344515 -0.000000026653 -936.020567400748 -0.000000056233 -936.020567402899 -0.000000002151 -936.020567403122 -0.000000000222 -936.020567403081 0.000000000040 -936.020567403 18 9.314921053334e+02 -5.321193640684e+03 1.884318936131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207048. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 5.81D+02 1.28D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.36D+02 2.99D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.40D-01 6.25D-02. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.99D-04 1.09D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 4.37D-08 1.64D-05. 14 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 5.67D-12 2.51D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.49D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 533 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.984 13.264 248.950 31.047 -8.035 137.380 375.433 32.618 503.952 106.356 -31.151 272.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3171.700S 2017-10-26T10:46:02.000+02:00 -18.84572 -18.78108 -18.74152 -14.07812 -10.04391 -10.01325 -9.92888 -9.92230 -9.92144 -9.92025 -9.91904 -9.91750 -9.91638 -9.91523 -9.91503 -9.91436 -9.91401 -9.90839 -9.90808 -9.90597 -9.90563 -1.04211 -0.97454 -0.94306 -0.81813 -0.80899 -0.77463 -0.73736 -0.71874 -0.69666 -0.68500 -0.65984 -0.64731 -0.62787 -0.58522 -0.56927 -0.54253 -0.53591 -0.52888 -0.52038 -0.47036 -0.45603 -0.44751 -0.44422 -0.43479 -0.42401 -0.41857 -0.41373 -0.40729 -0.39692 -0.39480 -0.38481 -0.37744 -0.37069 -0.36844 -0.36517 -0.36050 -0.35140 -0.34476 -0.33212 -0.32221 -0.32025 -0.31841 -0.31155 -0.30029 -0.29303 -0.28409 -0.26023 -0.25136 -0.23673 -0.22590 -0.22275 -0.21007 -0.19993 -0.06941 -0.06066 -0.05116 -0.03544 -0.02679 -0.00844 -0.00181 0.06628 0.07117 0.07652 0.08999 0.09624 0.09894 0.11307 0.11807 0.11947 0.12574 0.12736 0.13069 0.13684 0.13743 0.14768 0.15508 0.15742 0.16556 0.17026 0.17560 0.18235 0.18705 0.19705 0.20290 0.21238 0.21407 0.22748 0.22941 0.23413 0.24180 0.24889 0.25308 0.25924 0.26266 0.26787 0.27586 0.28106 0.28960 0.29585 0.30197 0.30824 0.31257 0.31621 0.33574 0.33911 0.34364 0.34967 0.35503 0.35645 0.36138 0.36519 0.36937 0.37206 0.37676 0.38246 0.38877 0.40126 0.40644 0.41107 0.41829 0.42470 0.43366 0.43701 0.44052 0.45156 0.45961 0.46899 0.48745 0.48789 0.49275 0.50540 0.51702 0.52457 0.53615 0.54023 0.55165 0.55377 0.57789 0.59186 0.59946 0.60200 0.61116 0.61389 0.62204 0.63742 0.63954 0.66951 0.68147 0.70420 0.71593 0.72445 0.73027 0.75867 0.77017 0.78411 0.79248 0.80120 0.81630 0.82621 0.84874 0.86314 0.87746 0.90649 0.91015 0.91782 0.92937 0.94044 0.94717 0.96006 0.96772 0.97580 1.00146 1.00882 1.01778 1.05668 1.06085 1.07137 1.09514 1.09996 1.12562 1.13449 1.13967 1.16607 1.19600 1.20469 1.22384 1.24320 1.24803 1.28085 1.33944 1.37515 1.41070 1.44653 1.45938 1.49884 1.62184 1.66203 1.72487 22.28425 22.34672 22.45213 22.46288 22.53959 22.57605 22.59294 22.59610 22.61309 22.64334 22.65539 22.67766 22.70884 22.71115 22.74416 22.79883 22.81402 31.43515 41.47032 41.50133 41.56813 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 36 O O O N C 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 -0.252850 -0.204389 -0.193116 -0.304845 0.051142 0.285167 -0.702433 0.120340 0.272054 0.366877 -0.435459 -0.682369 -0.342108 -0.427859 -0.437354 -0.238477 -0.274761 -0.234761 0.257156 0.301563 -0.744347 0.244254 0.245728 0.245522 0.264600 0.258587 0.259406 0.241993 0.242779 0.230410 0.231939 0.226989 0.356379 0.254581 0.270526 0.247138 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 21 O O O N C C C C C C C C C C C C C C C C C -0.252850 -0.204389 -0.193116 0.051534 0.051142 0.285167 -0.212452 0.120340 0.272054 0.366877 -0.189937 -0.159182 -0.082703 -0.185866 -0.194576 -0.008067 -0.042822 -0.007772 0.257156 0.301563 0.027899 0.00000 -8.63006306e-01 5.36434029e-01 -1.28401359e+00 2.19984103e+02 1.32640435e+01 2.48950402e+02 3.10472156e+01 -8.03491636e+00 1.37380150e+02 -7.4340 -0.0004 -0.0002 0.0003 5.1622 8.2531 19.9715 25.8799 44.9163 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 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|A|A|A 19.8921 25.8363 44.9061 63.1508 76.1536 79.9818 89.0769 94.7731 117.4575 204.1357 210.1758 240.0342 274.4828 296.4051 303.8428 317.9578 339.7463 393.1606 400.2450 423.3465 429.6889 470.5833 491.8413 518.7193 537.4934 541.5521 570.0191 577.1079 590.8758 621.5506 628.2396 693.3278 697.9872 727.0032 745.0021 751.0424 774.2492 786.5837 800.0150 825.7209 873.7309 894.4736 908.4698 925.5803 941.9199 966.9956 980.2032 982.4406 992.0058 992.3111 994.8033 1014.8593 1035.8309 1039.4248 1076.5380 1106.6757 1131.3828 1144.7982 1162.3565 1173.8098 1178.3854 1181.8998 1201.3531 1207.1217 1236.1962 1246.9677 1278.8932 1299.7672 1311.1802 1377.9336 1384.6974 1390.8200 1413.7486 1427.1875 1433.1673 1451.3245 1453.3975 1453.9652 1460.9361 1466.7381 1481.2674 1586.5989 1592.1820 1608.6392 1619.1166 1625.1385 1725.8617 2980.9894 3008.1498 3009.9681 3024.9073 3071.5150 3104.2969 3118.9866 3123.4055 3131.0996 3137.6574 3141.9312 3156.6384 3157.6897 3175.4102 3544.7028 6.1953 6.5602 4.1887 7.5137 3.6192 3.6657 1.5164 3.3976 4.3832 4.2550 4.2443 2.1781 5.4048 6.3967 4.3610 3.8252 4.6030 1.3564 3.4025 6.1910 2.8924 2.9416 3.7142 3.5216 4.5369 3.9013 3.3435 3.2695 4.4626 5.6238 6.0078 4.5436 4.5806 3.1855 6.3971 1.4766 3.3063 1.5371 2.9906 4.9987 1.3727 2.6070 1.6835 2.9084 1.5751 1.6391 1.4588 2.4232 2.8305 1.6494 5.8410 6.6028 2.2180 1.6299 1.9373 1.9673 1.1497 2.5704 1.4666 1.2581 1.1308 1.3651 1.8045 1.9518 2.1659 2.8817 2.0153 1.6393 1.5381 7.3355 1.2200 3.1052 1.7113 1.2063 2.5771 1.0581 1.0590 2.4294 2.0160 1.5542 2.5913 6.2016 7.5874 7.2399 7.0552 9.9292 10.9500 1.0609 1.0623 1.0375 1.0991 1.0982 1.0948 1.0875 1.0867 1.0909 1.0904 1.1026 1.0961 1.0986 1.0965 1.0812 0.0014 0.0026 0.0050 0.0177 0.0124 0.0138 0.0071 0.0180 0.0356 0.1045 0.1105 0.0739 0.2399 0.3311 0.2372 0.2278 0.3130 0.1235 0.3211 0.6537 0.3146 0.3838 0.5294 0.5583 0.7722 0.6741 0.6401 0.6416 0.9180 1.2801 1.3971 1.2869 1.3148 0.9920 2.0919 0.4907 1.1678 0.5603 1.1277 2.0080 0.6174 1.2289 0.8186 1.4680 0.8233 0.9030 0.8258 1.3780 1.6411 0.9569 3.4058 4.0067 1.4021 1.0375 1.3228 1.4196 0.8671 1.9848 1.1674 1.0213 0.9251 1.1235 1.5345 1.6757 1.9502 2.6400 1.9420 1.6317 1.5579 8.2061 1.3782 3.5390 2.0152 1.4477 3.1187 1.3131 1.3179 3.0259 2.5352 1.9700 3.3499 9.1979 11.3326 11.0383 10.8972 15.4506 19.2167 5.5547 5.6637 5.5380 5.9253 6.1042 6.2161 6.2334 6.2462 6.3014 6.3248 6.4127 6.4352 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