Gaussian 09 GINC-KIMIK2067 CBGUSER 000291863 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 280.23809999999986 0 1 AuxInfo=1/0/N:22,23,17,18,20,19,21,15,16,11,13,12,14,9,10,7,8,6,4,5,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s5;s6;s6;s7;s8;s7;s8;s9;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s3;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5348.inp" -scrdir="/scratch/" chk=000291863.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 000291863 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 14 14 12 12 12 12 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 1 1 1 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 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 2 2 0 0 0 0 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 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 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 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 3 4 25 3 5 26 6 24 5 7 8 9 10 11 13 12 14 15 27 16 28 18 29 19 30 20 31 21 32 17 33 17 34 35 22 36 23 37 22 38 23 39 40 41 1.5115 1.445 1.0181 1.5115 1.4498 1.0204 1.5198 1.1205 1.3671 1.4656 1.4634 1.402 1.4017 1.4045 1.4056 1.4059 1.4057 1.3981 1.0874 1.3975 1.0913 1.3975 1.0872 1.3965 1.0914 1.3963 1.0904 1.3966 1.0898 1.3984 1.088 1.3988 1.0883 1.0879 1.3983 1.0888 1.3988 1.0888 1.3991 1.0891 1.3987 1.0887 1.0881 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 3 3 4 3 3 5 1 1 1 2 2 6 1 1 5 2 2 4 3 3 9 4 4 11 5 5 12 6 6 15 6 6 16 7 7 18 8 8 19 7 7 20 8 8 21 9 9 17 10 10 17 15 15 16 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 25 25 5 26 26 2 6 24 6 24 24 5 7 7 4 8 8 9 10 10 11 13 13 12 14 14 15 27 27 16 28 28 18 29 29 19 30 30 20 31 31 21 32 32 17 33 33 17 34 34 16 35 35 22 36 36 23 37 37 22 38 38 23 39 39 20 40 40 21 41 41 106.5151 115.1175 114.8343 106.3814 114.5171 113.5972 105.1279 109.0934 111.7218 108.7357 111.7564 110.2345 110.9656 119.2687 129.6209 110.8553 118.9771 130.1132 119.1489 120.8578 119.9929 120.6208 119.6078 119.7712 120.1716 120.1708 119.6572 119.8525 120.5909 119.5566 119.8948 119.423 120.682 119.8955 120.3084 119.7955 119.9954 119.6383 120.3646 119.9482 119.6714 120.3803 119.973 119.9516 120.0748 120.1726 119.8396 119.9878 120.1567 119.8297 120.0136 119.9306 120.0368 120.0326 120.2592 119.7964 119.9444 120.2253 119.8011 119.9735 120.2185 119.8041 119.9773 120.2474 119.7825 119.9701 119.9074 120.0622 120.0303 119.9016 120.0494 120.0489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 4 4 4 25 25 25 3 3 25 25 5 5 5 26 26 26 3 3 26 26 1 1 2 2 24 24 1 1 7 7 1 1 5 5 2 2 4 4 3 3 10 10 3 3 9 9 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 6 6 27 27 6 6 28 28 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 3 3 3 4 4 4 4 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 2 6 24 2 6 24 5 7 5 7 1 6 24 1 6 24 4 8 4 8 9 10 9 10 9 10 2 8 2 8 11 13 11 13 12 14 12 14 15 27 15 27 16 28 16 28 18 29 18 29 20 31 20 31 19 30 19 30 21 32 21 32 17 33 17 33 17 34 17 34 22 36 22 36 23 37 23 37 22 38 22 38 23 39 23 39 16 35 16 35 15 35 15 35 20 40 20 40 21 41 21 41 18 40 18 40 19 41 19 41 3.9262 120.3933 -117.4743 132.4485 -111.0844 11.048 -3.0293 -179.0687 -131.7168 52.2438 -3.4819 -120.1938 117.8961 -129.8281 113.4599 -8.4502 1.7908 179.3738 128.6896 -53.7274 127.35 -52.8865 -118.5063 61.2572 4.3251 -175.9113 0.7896 -176.4454 176.3033 -0.9317 -56.1259 124.0558 128.6772 -51.1411 -36.306 143.4547 140.7403 -39.499 179.812 -0.145 0.0464 -179.9106 -179.8369 0.3285 -0.0754 -179.91 -179.8196 -0.1148 -0.0016 179.7031 179.8189 -0.2311 -0.001 179.9491 179.7255 -0.7484 -0.0364 179.4897 -179.7652 0.5236 -0.0033 -179.7144 0.0006 179.9997 179.9581 -0.0429 0.0574 -179.9126 179.8898 -0.0801 -0.0126 -179.9636 -179.7189 0.3301 0.0053 179.8724 -179.5173 0.3497 0.0179 179.8944 -179.9319 -0.0554 0.0744 -179.8985 179.7852 -0.1877 -0.0187 179.9696 179.9823 -0.0294 -0.0104 -179.9987 179.9595 -0.0288 0.0295 -179.8828 179.9804 0.0681 0.0656 179.9892 -179.8013 0.1224 -0.0321 179.8802 -179.9084 0.0039 -0.1056 179.9708 179.8672 -0.0564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13293 LenP2D= 42172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 8.55D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00361 0.00663 0.01135 0.01179 0.01439 0.01494 0.01633 0.01792 0.01842 0.02002 0.02035 0.02056 0.02064 0.02072 0.02078 0.02084 0.02090 0.02098 0.02104 0.02105 0.02106 0.02108 0.02109 0.02111 0.02113 0.02113 0.02114 0.02117 0.02120 0.02122 0.02123 0.02138 0.02229 0.02469 0.02912 0.05273 0.05690 0.06867 0.10301 0.11321 0.14234 0.15566 0.15921 0.15955 0.15987 0.15995 0.15998 0.15999 0.16000 0.16000 0.16001 0.16006 0.16006 0.16007 0.16039 0.16065 0.21809 0.21937 0.21984 0.21997 0.22007 0.22017 0.22521 0.22885 0.23078 0.23438 0.23584 0.23980 0.24667 0.25309 0.26314 0.28341 0.29864 0.31571 0.31982 0.33658 0.34681 0.34700 0.34825 0.34918 0.34940 0.34955 0.34960 0.35003 0.35020 0.35033 0.35044 0.35054 0.35085 0.35137 0.35929 0.36198 0.37010 0.37884 0.40569 0.41421 0.41605 0.41630 0.41672 0.41738 0.42341 0.44063 0.44389 0.44993 0.45143 0.45320 0.45394 0.45642 0.45771 0.45862 0.46002 0.46098 0.46196 0.46939 0.47948 0.51223 RFO step: Lambda=-2.37738094D-08. 1 2 0.00095082 0.00000062 0.00000037 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A66 A67 A68 A69 A70 A71 A72 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.83008 2.71253 1.93571 2.81079 2.71177 1.93085 2.89679 2.10823 2.62378 2.77547 2.77342 2.67537 2.67669 2.69696 2.69555 2.69814 2.69587 2.67196 2.07493 2.66815 2.07036 2.66627 2.07043 2.66639 2.07128 2.66153 2.06862 2.66121 2.06861 2.67195 2.07080 2.67590 2.07108 2.07097 2.67292 2.07144 2.67251 2.07148 2.67796 2.07128 2.67829 2.07127 2.07039 2.07026 1.92013 2.02688 2.05490 1.92464 2.04333 2.06391 1.77434 1.96265 1.91339 1.99456 1.93446 1.88290 1.89880 2.07020 2.31335 1.89509 2.07373 2.31426 2.09067 2.10744 2.08459 2.08719 2.13223 2.06258 2.09022 2.13054 2.06135 2.10227 2.08662 2.09429 2.09813 2.07184 2.11303 2.10933 2.07579 2.09766 2.10991 2.08020 2.09261 2.10706 2.08440 2.09162 2.10750 2.08405 2.09151 2.09286 2.09509 2.09522 2.09752 2.09364 2.09202 2.09095 2.09603 2.09618 2.10128 2.08774 2.09416 2.10159 2.08739 2.09419 2.10478 2.08522 2.09306 2.10545 2.08453 2.09308 2.08106 2.10142 2.10068 2.08033 2.10187 2.10096 0.03878 2.17951 -2.00914 -2.35097 -0.21023 1.88431 0.05113 -3.05183 2.42737 -0.67558 -0.11399 -2.23269 1.91861 -2.54130 1.62319 -0.50870 0.15302 -2.97555 2.57089 -0.55769 1.69365 -1.41412 -2.57829 0.59712 -0.41845 2.75696 -0.12398 3.00212 2.97157 -0.18551 -0.50701 2.58115 2.68423 -0.51079 -0.49328 2.59730 2.66508 -0.52753 -3.09742 0.04695 0.01080 -3.12802 3.10043 -0.06211 -0.00747 3.11318 3.11165 -0.06043 0.02137 3.13246 -3.11545 0.01016 -0.02656 3.09904 3.11290 -0.06155 0.02031 3.12905 -3.11606 0.00851 -0.02467 3.09989 -0.00578 -3.14052 3.13303 -0.00171 -0.00086 3.13712 -3.12101 0.01697 -0.00479 3.13173 -3.11551 0.02101 -0.00536 3.13130 -3.11386 0.02279 0.01530 3.14002 -3.11025 0.01447 0.01418 3.13903 -3.11031 0.01454 -0.00263 -3.13721 3.13211 -0.00247 0.00594 3.14052 -3.13204 0.00254 -0.00709 -3.13975 3.13959 0.00693 -0.00574 -3.13851 3.14081 0.00804 0.00187 3.13454 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0.00016 0.00036 -0.00030 -0.00028 -0.00050 -0.00049 -0.00008 -0.00016 -0.00029 -0.00037 0.00008 0.00013 0.00007 0.00012 -0.00005 0.00003 -0.00004 0.00004 0.00008 0.00001 0.00006 -0.00001 -0.00004 -0.00008 -0.00003 -0.00006 -0.00006 -0.00007 0.00002 0.00001 0.00009 0.00006 0.00001 -0.00002 -0.00007 -0.00003 -0.00012 -0.00008 0.00000 -0.00003 -0.00008 -0.00011 -0.00005 -0.00006 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00006 0.00002 0.00001 0.00002 0.00010 0.00002 -0.00004 0.00003 0.00001 0.00001 0.00004 0.00007 -0.00008 -0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00014 -0.00007 -0.00009 -0.00020 0.00004 -0.00012 0.00002 0.00007 -0.00006 0.00004 -0.00003 0.00002 0.00002 0.00004 -0.00008 0.00003 -0.00019 0.00017 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00011 0.00015 0.00014 -0.00019 -0.00015 -0.00016 -0.00015 -0.00024 0.00011 0.00001 -0.00002 0.00005 0.00000 0.00048 0.00056 0.00051 -0.00006 -0.00006 -0.00053 -0.00052 -0.00140 -0.00138 -0.00138 -0.00136 -0.00138 -0.00136 0.00013 0.00012 0.00024 0.00023 -0.00037 -0.00042 -0.00049 -0.00054 -0.00028 -0.00041 -0.00027 -0.00040 0.00011 0.00016 0.00009 0.00014 -0.00006 0.00004 -0.00004 0.00006 0.00002 -0.00005 0.00007 0.00001 0.00002 -0.00003 -0.00004 -0.00008 -0.00010 -0.00010 0.00002 0.00003 0.00012 0.00009 -0.00001 -0.00003 -0.00009 -0.00006 -0.00014 -0.00010 -0.00002 -0.00004 -0.00012 -0.00014 -0.00005 -0.00006 0.00001 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 -0.00002 -0.00002 0.00003 0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00004 0.00004 0.00000 0.00000 0.00002 0.00002 0.00004 0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00002 0.00003 0.00004 0.00002 0.00004 0.00002 0.00002 0.00000 0.00004 0.00002 2.83002 2.71255 1.93572 2.81081 2.71186 1.93087 2.89675 2.10826 2.62379 2.77548 2.77345 2.67544 2.67661 2.69693 2.69556 2.69813 2.69587 2.67192 2.07493 2.66818 2.07037 2.66628 2.07043 2.66640 2.07127 2.66151 2.06861 2.66120 2.06861 2.67199 2.07080 2.67585 2.07108 2.07097 2.67290 2.07144 2.67249 2.07148 2.67796 2.07128 2.67829 2.07127 2.07039 2.07026 1.92016 2.02692 2.05504 1.92457 2.04324 2.06372 1.77438 1.96253 1.91341 1.99463 1.93440 1.88294 1.89876 2.07022 2.31336 1.89514 2.07366 2.31430 2.09049 2.10760 2.08461 2.08719 2.13219 2.06261 2.09021 2.13053 2.06136 2.10225 2.08665 2.09428 2.09812 2.07179 2.11309 2.10932 2.07577 2.09768 2.10991 2.08020 2.09261 2.10704 2.08436 2.09167 2.10749 2.08404 2.09153 2.09286 2.09510 2.09520 2.09753 2.09360 2.09205 2.09095 2.09600 2.09621 2.10127 2.08775 2.09416 2.10158 2.08740 2.09420 2.10477 2.08525 2.09304 2.10545 2.08454 2.09307 2.08108 2.10142 2.10065 2.08034 2.10187 2.10094 0.03888 2.17967 -2.00899 -2.35116 -0.21037 1.88415 0.05098 -3.05207 2.42748 -0.67557 -0.11402 -2.23264 1.91861 -2.54082 1.62375 -0.50819 0.15296 -2.97561 2.57036 -0.55821 1.69225 -1.41550 -2.57967 0.59577 -0.41983 2.75560 -0.12385 3.00223 2.97181 -0.18529 -0.50738 2.58073 2.68374 -0.51133 -0.49356 2.59689 2.66481 -0.52793 -3.09731 0.04711 0.01089 -3.12788 3.10036 -0.06207 -0.00750 3.11325 3.11167 -0.06048 0.02143 3.13247 -3.11543 0.01013 -0.02660 3.09897 3.11280 -0.06165 0.02034 3.12908 -3.11593 0.00860 -0.02468 3.09986 -0.00587 -3.14057 3.13289 -0.00181 -0.00088 3.13708 -3.12113 0.01683 -0.00484 3.13167 -3.11550 0.02102 -0.00538 3.13126 -3.11389 0.02274 0.01528 3.14000 -3.11022 0.01450 0.01417 3.13900 -3.11030 0.01453 -0.00259 -3.13717 3.13211 -0.00247 0.00596 3.14054 -3.13200 0.00258 -0.00709 -3.13974 3.13960 0.00696 -0.00575 -3.13849 3.14083 0.00808 0.00191 3.13456 -3.12273 0.00991 0.00138 3.13414 -3.12336 0.00939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.005523 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.234998e-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 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 3 4 25 3 5 26 6 24 5 7 8 9 10 11 13 12 14 15 27 16 28 18 29 19 30 20 31 21 32 17 33 17 34 35 22 36 23 37 22 38 23 39 40 41 1.4976 1.4354 1.0243 1.4874 1.435 1.0218 1.5329 1.1156 1.3884 1.4687 1.4676 1.4157 1.4164 1.4272 1.4264 1.4278 1.4266 1.4139 1.098 1.4119 1.0956 1.4109 1.0956 1.411 1.0961 1.4084 1.0947 1.4083 1.0947 1.4139 1.0958 1.416 1.096 1.0959 1.4144 1.0962 1.4142 1.0962 1.4171 1.0961 1.4173 1.0961 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 3 3 4 3 3 5 1 1 1 2 2 6 1 1 5 2 2 4 3 3 9 4 4 11 5 5 12 6 6 15 6 6 16 7 7 18 8 8 19 7 7 20 8 8 21 9 9 17 10 10 17 15 15 16 11 11 22 12 12 23 13 13 22 14 14 23 18 18 20 19 19 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 25 25 5 26 26 2 6 24 6 24 24 5 7 7 4 8 8 9 10 10 11 13 13 12 14 14 15 27 27 16 28 28 18 29 29 19 30 30 20 31 31 21 32 32 17 33 33 17 34 34 16 35 35 22 36 36 23 37 37 22 38 38 23 39 39 20 40 40 21 41 41 110.0153 116.1314 117.7369 110.274 117.0741 118.2535 101.662 112.4515 109.6291 114.2798 110.8363 107.8822 108.793 118.6137 132.5451 108.5809 118.8163 132.5974 119.7868 120.7472 119.438 119.5869 122.1676 118.1772 119.7605 122.0708 118.1065 120.4514 119.5544 119.994 120.2138 118.7075 121.0676 120.8559 118.9338 120.1872 120.8891 119.1866 119.8976 120.7254 119.4271 119.8412 120.7508 119.4075 119.8345 119.9122 120.0396 120.047 120.1789 119.9568 119.864 119.8029 120.0934 120.1025 120.3945 119.6186 119.9863 120.4122 119.5988 119.9885 120.5951 119.4743 119.9235 120.6336 119.4346 119.9248 119.2358 120.4023 120.3599 119.1939 120.4283 120.3759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 4 4 4 25 25 25 3 3 25 25 5 5 5 26 26 26 3 3 26 26 1 1 2 2 24 24 1 1 7 7 1 1 5 5 2 2 4 4 3 3 10 10 3 3 9 9 4 4 13 13 4 4 11 11 5 5 14 14 5 5 12 12 6 6 27 27 6 6 28 28 7 7 29 29 8 8 30 30 7 7 31 31 8 8 32 32 9 9 33 33 10 10 34 34 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 3 3 3 4 4 4 4 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 2 6 24 2 6 24 5 7 5 7 1 6 24 1 6 24 4 8 4 8 9 10 9 10 9 10 2 8 2 8 11 13 11 13 12 14 12 14 15 27 15 27 16 28 16 28 18 29 18 29 20 31 20 31 19 30 19 30 21 32 21 32 17 33 17 33 17 34 17 34 22 36 22 36 23 37 23 37 22 38 22 38 23 39 23 39 16 35 16 35 15 35 15 35 20 40 20 40 21 41 21 41 18 40 18 40 19 41 19 2.2217 124.8769 -115.115 -134.7004 -12.0451 107.9629 2.9293 -174.8571 139.0783 -38.7081 -6.5314 -127.9237 109.9282 -145.6057 93.0019 -29.1462 8.7677 -170.4865 147.3009 -31.9533 97.0392 -81.0231 -147.7252 34.2125 -23.9754 157.9622 -7.1035 172.0088 170.2586 -10.6291 -29.0497 147.889 153.7952 -29.2661 -28.2627 148.8142 152.6977 -30.2254 -177.4691 2.6898 0.6188 -179.2224 177.6413 -3.5586 -0.4278 178.3724 178.2845 -3.4626 1.2241 179.477 -178.5019 0.5822 -1.5219 177.5622 178.3558 -3.5266 1.1639 179.2815 -178.5369 0.4874 -1.4137 177.6106 -0.331 -179.9384 179.5095 -0.0979 -0.0495 179.7435 -178.8208 0.9721 -0.2746 179.4349 -178.5057 1.2039 -0.3069 179.41 -178.4111 1.3057 0.8764 179.9096 -178.2039 0.8293 0.8126 179.853 -178.2075 0.8329 -0.1505 -179.7491 179.4568 -0.1418 0.3402 179.9387 -179.4529 0.1456 -0.4062 -179.8945 179.8853 0.397 -0.3291 -179.8233 179.9551 0.4609 0.1073 179.5959 -178.9216 0.567 0.0781 179.5726 -178.9576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 280.23809999999986 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-7.0173 5.9352 4.5974 4.3678 -2.8915 -8.2495 -7.4880 -19.9455 42.8629 5.5658 3.4349 -18.7835 10.4002 -2.0885 -17.0476 -6453.4557 -3155.5685 -957.4122 -35.9058 -13.5466 31.0118 153.6950 -25.6691 260.6904 -1640.8712 -1243.6473 -625.4662 115.3163 39.4374 0.6920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:22,23,17,18,20,19,21,15,16,11,13,12,14,9,10,7,8,6,4,5,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s5;s6;s6;s7;s8;s7;s8;s9;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s3;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314255 0.000000 1.497615 1.487406 0.000000 1.435409 2.292764 2.403081 0.000000 2.296140 1.435005 2.398087 1.388446 0.000000 2.519157 2.537184 1.532915 3.555071 3.593702 0.000000 2.497355 3.739127 3.779719 1.468717 2.615846 4.789009 0.000000 3.743124 2.498683 3.768705 2.615368 1.467628 4.901962 3.380840 0.000000 3.424621 3.778256 2.551546 4.693982 4.871272 1.415747 5.843935 6.211464 0.000000 3.297750 2.969807 2.564428 3.968640 3.873536 1.416445 5.078387 4.993286 2.445775 0.000000 2.928818 4.743459 4.397651 2.502762 3.814518 5.348920 1.427169 4.689613 6.141614 5.835029 0.000000 4.745460 2.932144 4.398999 3.813466 2.504560 5.270802 4.684504 1.427796 6.598313 5.127631 6.038042 0.000000 3.758168 4.518343 4.878573 2.534280 3.221652 5.780723 1.426424 3.461128 6.958415 5.778961 2.448276 4.626072 0.000000 4.527097 3.761704 4.856588 3.222917 2.532289 6.121453 3.467181 1.426595 7.380447 6.298977 4.640750 2.448055 3.288001 0.000000 4.643461 4.947729 3.856177 5.869144 6.047739 2.456137 6.934354 7.347132 1.413942 2.828567 7.216948 7.602366 7.953616 8.577156 0.000000 4.548564 4.356913 3.861145 5.304238 5.273328 2.452073 6.300894 6.346283 2.822819 1.411922 6.957216 6.362677 6.943223 7.662621 2.448379 0.000000 5.104637 5.182037 4.368787 6.124870 6.215665 2.836555 7.132601 7.406121 2.447927 2.451280 7.578922 7.502816 7.947657 8.701625 1.413932 1.416027 0.000000 4.312911 6.085677 5.791417 3.802915 5.048484 6.664665 2.468409 5.723022 7.427613 7.043561 1.410931 7.069184 2.824865 5.435180 8.419703 8.082722 8.716836 0.000000 6.089003 4.317857 5.788645 5.047341 3.804181 6.669156 5.717622 2.469416 7.985818 6.472056 7.070889 1.410993 5.417884 2.824766 8.970513 7.648788 8.823975 7.966488 0.000000 4.910484 5.909136 6.161402 3.820201 4.613887 7.014208 2.463988 4.766026 8.113854 6.997142 2.820518 5.907580 1.408421 4.334075 9.057892 8.071467 9.039392 2.442709 6.542689 0.000000 5.917277 4.914986 6.140071 4.614167 3.818586 7.355360 4.768981 2.464301 8.639208 7.428731 5.921077 2.819887 4.328435 1.408253 9.805562 8.753744 9.857847 6.558979 2.442147 5.164054 0.000000 5.145629 6.586782 6.556931 4.326611 5.382115 7.407914 2.858550 5.763670 8.331002 7.565849 2.451700 7.023138 2.454292 5.314261 9.277500 8.596447 9.398251 1.414449 7.745665 1.417113 6.236684 0.000000 6.593219 5.151292 6.544377 5.382058 4.326958 7.602375 5.762217 2.859913 8.916948 7.514912 7.031090 2.451780 5.301409 2.454768 9.992428 8.759459 9.924120 7.753926 1.414230 6.226698 1.417288 7.408617 0.000000 2.147091 2.153482 1.115627 3.116607 3.086638 2.155157 4.441502 4.342924 2.627382 3.429783 4.861343 4.980463 5.649427 5.311049 4.030421 4.591017 4.832648 6.267016 6.304251 6.892100 6.566158 7.166179 7.004160 0.000000 1.024334 3.148367 2.154856 2.116196 3.149212 2.593563 2.738785 4.574025 3.307953 3.236337 2.885936 5.543366 3.951296 5.334558 4.339044 4.283513 4.747560 4.142122 6.893004 4.941274 6.722679 5.030653 7.409879 2.818644 0.000000 3.204211 1.021761 2.154019 3.179693 2.119288 3.095826 4.605208 2.719540 4.171330 3.568772 5.600497 2.821725 5.334821 3.960302 5.326248 4.863649 5.614376 6.945125 4.086223 6.729585 4.938126 7.439759 5.001496 2.403539 4.078775 0.000000 3.543638 4.088551 2.745132 4.895753 5.140495 2.177948 6.026753 6.495198 1.098004 3.439656 6.157463 6.997691 7.268454 7.555565 2.181072 3.920792 3.443125 7.455739 8.369403 8.393487 8.837970 8.486944 9.209887 2.382278 3.520605 4.384054 0.000000 3.314356 2.631519 2.750500 3.570857 3.292463 2.167360 4.630875 4.223491 3.431310 1.095589 5.601192 4.268958 5.113650 5.539852 3.923869 2.188693 3.450729 6.762336 5.571456 6.364937 6.589693 7.103725 6.614878 3.765607 3.397381 3.285830 4.333883 0.000000 2.616283 4.683608 4.049421 2.702052 4.022145 4.996353 2.179491 5.090709 5.582936 5.712971 1.095625 6.423629 3.439870 5.174061 6.698578 6.806975 7.243632 2.178465 7.546556 3.915989 6.514950 3.444477 7.596149 4.315971 2.534114 5.494235 5.442506 5.673551 0.000000 4.687584 2.623480 4.069827 4.025467 2.710275 4.676652 5.087157 2.183186 5.983525 4.396157 6.423158 1.096072 5.160463 3.441981 6.871500 5.538551 6.683845 7.542728 2.175783 6.500382 3.915775 7.585821 3.442897 4.699394 5.421160 2.438653 6.483556 3.559393 6.715533 0.000000 4.084041 4.279213 4.932446 2.761465 2.979322 5.777189 2.183418 2.885632 7.071753 5.592415 3.442138 3.836869 1.094666 2.828835 8.027011 6.757234 7.891044 3.919210 4.535760 2.171701 3.717346 3.443444 4.492899 5.780474 4.387408 5.017701 7.484267 4.768494 4.346682 4.388216 0.000000 4.290997 4.087141 4.903480 2.982524 2.758661 6.253772 2.900427 2.183357 7.429486 6.575810 3.860949 3.442073 2.841874 1.094664 8.675888 7.953970 8.906974 4.565058 3.919113 3.737717 2.171476 4.519832 3.443761 5.289306 5.046258 4.419947 7.506111 5.915175 4.408724 4.349772 2.754245 0.000000 5.477891 5.901515 4.730016 6.781965 7.015796 3.447817 7.812971 8.337548 2.179757 3.924375 7.962542 8.618042 8.896886 9.538352 1.095822 3.442426 2.179828 9.136749 9.983926 9.960060 10.783925 10.079223 10.996184 4.718222 5.136223 6.220346 2.511413 5.019615 7.344130 7.892484 9.033066 9.590140 0.000000 5.337283 5.009524 4.739730 5.901060 5.804322 3.444405 6.796693 6.724759 3.918770 2.177172 7.543611 6.600732 7.243621 8.041257 3.440988 1.095970 2.179867 8.582000 7.792352 8.321407 9.038274 8.945558 8.939711 5.556104 5.055044 5.509391 5.016723 2.524645 7.521638 5.740230 6.950047 8.408904 4.347515 0.000000 6.163277 6.248659 5.464638 7.171803 7.271606 3.932462 8.122863 8.429636 3.441851 3.443995 8.537948 8.461811 8.886388 9.736311 2.180398 2.182381 1.095908 9.617660 9.749415 9.928909 10.868121 10.274634 10.885802 5.907166 5.741448 6.655730 4.349565 4.358472 8.210864 7.601166 8.816808 9.958926 2.512125 2.511410 0.000000 4.959089 6.908891 6.446720 4.674414 5.967771 7.274446 3.457066 6.714748 7.874374 7.755026 2.172791 8.082722 3.921011 6.410622 8.835245 8.729414 9.228842 1.096158 8.998873 3.438705 7.532532 2.179918 8.765781 6.809038 4.691572 7.755636 7.801978 7.587751 2.503674 8.537891 5.015329 5.484751 9.452873 9.279125 10.097435 0.000000 6.910462 4.963792 6.449496 5.965887 4.676024 7.170545 6.706836 3.457870 8.460977 6.853150 8.081264 2.172653 6.389865 3.920933 9.345488 7.913700 9.104065 8.994537 1.096181 7.511178 3.438359 8.752266 2.179764 6.960990 7.690524 4.619969 8.904009 5.950621 8.539187 2.498856 5.453062 5.015260 10.355282 7.962174 9.966319 10.036222 0.000000 5.864646 6.631841 7.030488 4.700508 5.307423 7.834600 3.452238 5.222769 8.996047 7.675004 3.916514 6.209342 2.168910 4.694124 9.890108 8.704252 9.758980 3.437721 6.655270 1.096076 5.267298 2.181573 6.240650 7.811608 5.907040 7.412363 9.342725 6.944402 5.012023 6.846529 2.492472 4.235909 10.827343 8.838864 10.612609 4.347596 7.564918 0.000000 6.641125 5.869101 7.003795 5.307729 4.698037 8.280409 5.227942 3.452202 9.535594 8.407845 6.226817 3.915875 4.692183 2.168325 10.736510 9.744963 10.831737 6.677851 3.437283 5.272851 1.096070 6.257614 2.181739 7.376757 7.420316 5.915597 9.675152 7.583966 6.865220 5.011811 4.219171 2.491529 11.697003 10.041270 11.851699 7.593400 4.347486 5.282768 0.000000 6.210704 7.680243 7.637586 5.422159 6.463359 8.453308 3.954149 6.774477 9.341390 8.580881 3.445473 8.008525 3.446650 6.227245 10.245836 9.557324 10.345239 2.183915 8.647116 2.185864 7.028663 1.095601 8.216411 8.235007 6.039226 8.530233 9.490021 8.118811 4.351137 8.602351 4.347156 5.418317 11.021884 9.865187 11.184107 2.516761 9.645241 2.517655 6.928500 0.000000 7.686789 6.216712 7.624392 6.463116 5.422441 8.664520 6.772590 3.955445 9.976691 8.538363 8.016744 3.445627 6.213414 3.447008 11.034859 9.749087 10.934244 8.655768 2.183940 7.017270 2.186137 8.215971 1.095534 8.059844 8.500361 6.008674 10.271024 7.617879 8.613750 4.348845 5.390497 4.347288 12.039753 9.877531 11.875675 9.659816 2.516989 6.909066 2.518076 8.949879 0.000000 0.3223454 0.1760916 0.1257978 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= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13163 LenP2D= 41579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.64D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -918.935772143808 -919.056305759704 -0.120533615897 -919.238038181271 -0.181732421566 -919.239522951510 -0.001484770240 -919.253857483544 -0.014334532034 -919.255041285820 -0.001183802276 -919.255151276237 -0.000109990417 -919.255174597301 -0.000023321064 -919.255133907767 0.000040689534 -919.255143234842 -0.000009327075 -919.255139906782 0.000003328059 -919.255143888926 -0.000003982143 -919.255143988026 -0.000000099100 -919.255143988928 -0.000000000902 -919.255143989059 -0.000000000131 -919.255143989077 -0.000000000018 -919.255143989067 0.000000000011 -919.255143989 17 9.153009032412e+02 -5.604211562900e+03 2.035640669476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37786886e-01 -5.14976991e-02 -7.78526354e-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 37 38 39 40 41 7 7 6 6 6 6 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 1 1 1 0.008292666 -0.019512178 -0.001750341 0.007319393 0.016727175 -0.004270612 -0.005083258 0.001185196 0.007813484 -0.005051290 0.006740341 -0.005717261 -0.006168084 -0.008381593 0.002455228 0.000616554 -0.002274304 -0.016446044 -0.007747935 -0.010481901 0.001322269 -0.008845593 0.010709708 -0.004622540 0.000269499 -0.000113256 -0.000992836 0.008106428 0.001036855 0.003470163 -0.002107137 0.003484125 -0.003115392 -0.008770308 -0.005610416 0.002130598 0.000749473 -0.002373690 0.006883893 0.007201883 0.003846246 -0.003774412 -0.010610890 -0.001330800 -0.002855882 0.004801074 0.001825686 0.008219064 -0.009743334 0.000523997 0.004083358 0.001742201 0.006399329 -0.008728157 -0.003165649 -0.007418839 0.005794180 0.004145079 -0.000824675 0.009309207 0.008532749 0.003862560 -0.003377674 0.008333985 0.007402496 0.002148902 0.008041137 -0.007418656 0.005157946 0.001035029 0.000188746 0.005881330 -0.002565256 0.008306788 -0.005226377 -0.000880592 -0.007525453 -0.002059055 0.000654300 -0.001464654 -0.006973417 0.002093038 0.000802354 0.000877348 -0.002322325 -0.000921092 -0.006143495 -0.002699553 0.000717167 -0.000136117 -0.001365824 -0.001612654 0.001674626 0.000223524 0.001577008 -0.002636494 -0.005399905 -0.000599651 -0.001803101 0.000275321 0.001224236 0.005088521 -0.004628047 0.000594919 0.003073443 0.001657843 0.002995506 -0.003611225 -0.001113343 -0.003537172 0.003275863 0.001918022 0.000409993 0.004252478 0.004682122 0.000562362 -0.001434885 0.003743474 0.003587012 0.000814821 0.003833527 -0.003308823 0.001948594 0.019512178 0.005500702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -919.274072766582 -919.274089446631 -0.000016680048 -919.274088968875 0.000000477755 -919.274089529299 -0.000000560424 -919.274089548478 -0.000000019179 -919.274089554051 -0.000000005573 -919.274089554136 -0.000000000085 -919.274089554143 -0.000000000007 -919.274089554141 0.000000000002 -919.274089554 9 9.144134791774e+02 -5.546535536660e+03 2.007123179143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V -14.006557 -14.004519 -9.976166 -9.930943 -9.929606 -9.917355 -9.915934 -9.915521 -9.911962 -9.911522 -9.911368 -9.910464 -9.907004 -9.902517 -9.901250 -9.901144 -9.900420 -9.900116 -9.899939 -9.899382 -9.898734 -9.898281 -9.898049 -0.898654 -0.798017 -0.782702 -0.772593 -0.764974 -0.719305 -0.684208 -0.678292 -0.677109 -0.669878 -0.667375 -0.640537 -0.589975 -0.567421 -0.553266 -0.549082 -0.538797 -0.536466 -0.527575 -0.498851 -0.487257 -0.466154 -0.450395 -0.443168 -0.433504 -0.415347 -0.409266 -0.405999 -0.402002 -0.392584 -0.389889 -0.378144 -0.374660 -0.369645 -0.367688 -0.366578 -0.365987 -0.362858 -0.329740 -0.327644 -0.323555 -0.313570 -0.306439 -0.302734 -0.301685 -0.296308 -0.291901 -0.284716 -0.258899 -0.231314 -0.229774 -0.224249 -0.219261 -0.213582 -0.212904 -0.129937 -0.063680 -0.046952 -0.042248 -0.037137 -0.027074 -0.020756 0.036767 0.070210 0.079811 0.083830 0.093349 0.100822 0.106098 0.107586 0.111092 0.117525 0.127287 0.130877 0.135197 0.137309 0.139535 0.142928 0.144431 0.148480 0.149709 0.152043 0.160697 0.167592 0.168306 0.175157 0.194568 0.200709 0.206832 0.210588 0.215888 0.221214 0.223407 0.224385 0.227841 0.244636 0.248103 0.261300 0.269585 0.273151 0.276179 0.279975 0.281035 0.288537 0.294168 0.300223 0.306086 0.311247 0.321274 0.323685 0.330356 0.331717 0.337738 0.343052 0.346131 0.347531 0.353066 0.363659 0.364550 0.369497 0.372072 0.373151 0.378667 0.382698 0.387501 0.390353 0.391423 0.393370 0.395176 0.401548 0.405210 0.409693 0.412452 0.419952 0.429228 0.432584 0.434603 0.437543 0.439380 0.448669 0.452578 0.462882 0.469421 0.475616 0.488885 0.492692 0.497956 0.506315 0.512762 0.519013 0.526073 0.536073 0.550182 0.565609 0.590052 0.591709 0.600281 0.601965 0.618592 0.623430 0.627330 0.638151 0.644488 0.648591 0.656686 0.662759 0.674411 0.685021 0.690867 0.698514 0.706339 0.726430 0.744142 0.747661 0.766126 0.805636 0.822545 0.837168 0.847270 0.868657 0.899542 0.907739 0.913973 0.918621 0.925932 0.937705 0.950197 0.950986 0.964682 0.976814 0.991795 0.997592 1.006582 1.014123 1.041696 1.048444 1.062498 1.078147 1.091162 1.113312 1.120755 1.129556 1.143133 1.171853 1.180531 1.189495 1.213165 1.236028 1.254684 1.266120 1.290679 1.298992 1.335280 1.353224 1.360588 1.479193 1.502536 1.508828 1.562374 1.583597 22.272799 22.320524 22.429811 22.504230 22.527796 22.552765 22.555340 22.566151 22.591698 22.613016 22.616458 22.654829 22.657492 22.679743 22.688791 22.695625 22.716744 22.773480 22.776176 22.788002 22.792326 31.520325 31.572039 22.046425 22.046585 15.959920 15.953972 15.954127 15.954206 15.954268 15.954477 15.955809 15.954833 15.956454 15.955921 15.954623 15.955760 15.955766 15.955752 15.955744 15.954644 15.956258 15.956270 15.954255 15.954563 15.954280 1.695505 1.886536 1.492258 1.498611 1.579243 1.582735 1.625290 1.616774 1.661053 1.598384 1.617287 1.690641 1.603845 1.583596 1.420515 1.452888 1.474843 1.466463 1.516649 1.448653 1.174699 1.040079 1.170018 1.210046 1.327801 1.406714 1.409078 1.404223 1.426613 1.379035 1.359759 1.241723 1.286593 1.379736 1.304311 1.227169 1.380433 1.382724 1.065609 1.013151 1.007754 1.363006 1.393871 1.463558 1.420345 1.343459 1.381680 1.222485 1.396344 1.137085 1.187573 1.120256 1.156823 1.390145 1.308905 1.657254 1.442810 1.461175 1.385981 1.339974 1.410322 1.495520 1.658434 1.380154 1.705886 1.254417 1.225871 1.328503 1.573442 1.361330 1.520405 1.320185 1.190057 1.251775 1.345899 1.225843 1.192502 1.219001 1.314071 1.318801 1.317561 1.250627 1.381870 1.388632 1.344083 1.431262 1.182235 1.510950 1.016430 1.258162 1.138620 1.510803 1.237290 1.227095 1.166125 1.416849 1.409014 1.358730 1.358457 1.344463 1.300255 1.430653 1.718713 1.340644 1.361119 1.388271 1.651714 1.905827 1.885159 1.926683 1.469250 1.523306 1.650371 1.775162 1.437872 1.731623 1.505092 1.742675 1.625729 1.671559 1.700452 1.607560 1.655389 1.728917 1.681793 1.778871 1.551550 1.730078 1.713692 1.742367 1.766758 1.833378 1.777021 1.740069 1.966686 1.887325 2.182049 1.893853 1.810605 2.239731 2.107912 2.132172 2.148672 1.989211 2.008897 1.910105 1.947676 1.776316 1.901752 1.992484 1.963362 2.124992 2.182600 2.459694 2.299067 2.486325 2.168235 1.670483 2.129277 2.885089 2.896592 2.368098 2.142122 3.211528 2.139678 1.977951 2.019007 2.261180 2.220585 2.623727 2.631016 2.471454 2.578873 2.491907 2.390541 2.371558 2.384997 2.352568 2.526635 2.629706 2.863781 2.915768 2.851712 2.923522 2.897261 2.821173 2.893114 2.759657 2.914360 2.884418 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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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.15926 0.83100 0.82431 0.79189 0.92585 0.94221 1.20118 0.15307 0.16104 0.46333 1.15921 0.83105 0.81725 0.80499 0.95266 0.95456 1.17558 0.16871 0.16295 0.44111 1.17442 0.81401 0.73626 0.65579 0.85866 0.77529 0.92067 0.02828 0.10242 0.21146 1.17429 0.81390 0.75054 0.39704 0.82508 0.92538 0.84326 -0.01252 -0.02691 0.15196 1.17429 0.81389 0.75137 0.38854 0.81974 0.91255 0.86079 -0.08825 -0.02101 0.21113 1.17442 0.81395 0.75740 0.39200 0.89334 0.77744 0.91391 -0.14405 0.20657 -0.23402 1.17435 0.81384 0.75197 0.46259 0.85579 0.87250 0.87816 0.02674 -0.01661 -0.12133 1.17434 0.81384 0.75140 0.46636 0.91161 0.86411 0.83148 -0.15122 0.00981 0.03483 1.17439 0.81407 0.75172 0.55331 0.90602 0.76985 0.93657 0.05534 0.24427 0.21140 1.17439 0.81401 0.75333 0.55858 0.92926 0.75930 0.92102 0.13950 0.22102 0.09483 1.17437 0.81402 0.74858 0.56207 0.86397 0.87534 0.87442 0.20109 0.10279 0.20912 1.17437 0.81402 0.74783 0.56104 0.93638 0.86207 0.81650 0.19884 0.13644 0.18092 1.17438 0.81396 0.75078 0.56535 0.84586 0.89416 0.87226 0.13003 0.16887 0.17838 1.17437 0.81396 0.75065 0.56534 0.90326 0.87984 0.82955 0.05125 0.19492 0.23270 1.17442 0.81415 0.75512 0.52474 0.91898 0.76466 0.91990 0.11785 0.23577 0.00124 1.17442 0.81413 0.75574 0.52392 0.90171 0.76121 0.94008 -0.02827 0.23064 0.15191 1.17443 0.81417 0.75640 0.53326 0.92093 0.76284 0.91547 0.11715 0.23623 0.00631 1.17442 0.81413 0.75366 0.53102 0.84474 0.88730 0.87186 0.08081 0.15306 0.12292 1.17442 0.81413 0.75366 0.53072 0.91163 0.87216 0.81973 -0.03635 0.18046 0.21348 1.17442 0.81414 0.75452 0.52276 0.85497 0.87345 0.87635 0.18273 0.02935 0.15223 1.17442 0.81414 0.75449 0.52333 0.93303 0.85815 0.81332 0.15503 0.05676 0.15103 1.17441 0.81417 0.75340 0.53619 0.85597 0.88669 0.86046 0.16999 0.14452 0.05986 1.17441 0.81417 0.75314 0.53643 0.91805 0.86819 0.81749 0.07191 0.13954 0.16376 0.51831 0.25533 0.49508 0.20167 0.49779 0.21685 0.51528 0.24998 0.51200 0.22374 0.51532 0.22658 0.51604 0.23309 0.51526 0.22280 0.51509 0.22208 0.51602 0.25664 0.51577 0.25700 0.51574 0.25446 0.51656 0.26043 0.51657 0.26036 0.51636 0.25792 0.51632 0.25749 0.51615 0.25703 0.51611 0.25668 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 37 38 39 40 41 N N C C C C 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 H H H -0.453137 -0.468087 -0.277257 0.157979 0.176957 0.449034 0.302001 0.293446 -0.416927 -0.365236 -0.425771 -0.428410 -0.394027 -0.395837 -0.226821 -0.225490 -0.237203 -0.233912 -0.234020 -0.234918 -0.233694 -0.255663 -0.257091 0.226358 0.303250 0.285358 0.234743 0.264255 0.258094 0.250868 0.261939 0.262833 0.227334 0.227224 0.229806 0.223015 0.223065 0.225720 0.226194 0.226817 0.227212 0.00000 -6.42761165e-01 -6.91713445e-02 -4.12149583e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6337 -0.1758 -0.1048 1.6465 -119.6725 -128.3572 -129.3901 -0.3536 3.6182 -3.6750 6.1341 -2.5506 -3.5835 -0.3536 3.6182 -3.6750 -35.0250 0.7374 -0.3847 29.4490 23.0050 9.4985 -27.1215 2.1650 -0.5025 -7.9985 -6633.2785 -3492.7090 -939.6763 -65.5339 -45.2855 222.1555 232.6562 -105.3165 395.3765 -1751.5101 -1292.1582 -713.3943 144.2138 20.4521 45.8541 0 -919.2740896 3.781E-9 1.141E-5 4.5605624,-1.8963145,-2.6642479,-0.2628848,2.6900252,-2.7322399 C01 [X(C21H18N2)] -0.6427612 -0.0691713 -0.041215 @ -0.000006791 0.000005697 0.000027305 -0.000038212 -0.000021143 0.000006858 -0.000021733 0.000007810 -0.000002060 0.000016199 0.000011318 0.000004546 0.000032469 0.000018892 -0.000013109 0.000040745 0.000004451 0.000047517 0.000005034 0.000001129 -0.000016539 -0.000004895 0.000002064 0.000013040 -0.000014819 0.000008857 -0.000019487 -0.000005247 -0.000009227 -0.000023741 0.000000765 0.000000225 0.000011360 0.000000570 -0.000012391 0.000003603 0.000010605 0.000007975 0.000011074 0.000008675 -0.000013495 0.000001875 0.000013318 -0.000001546 -0.000022461 -0.000022412 0.000007270 -0.000012772 0.000013101 -0.000004644 0.000016268 0.000005925 0.000004580 0.000010164 0.000003239 0.000000847 -0.000006277 -0.000008486 -0.000007966 0.000007376 -0.000008135 0.000005594 -0.000003884 -0.000006544 -0.000001897 -0.000002686 -0.000010343 -0.000001648 0.000003375 0.000003676 -0.000007303 -0.000016387 -0.000013775 0.000002302 -0.000009114 0.000004876 -0.000003184 -0.000019034 0.000000933 0.000000009 -0.000003958 0.000001858 -0.000000004 -0.000003927 0.000004066 0.000000857 0.000003333 0.000002908 0.000000975 -0.000001455 -0.000005935 0.000003602 0.000001813 -0.000000290 -0.000002037 0.000002388 0.000002143 0.000002578 -0.000004038 -0.000000140 -0.000005128 -0.000005023 -0.000001531 -0.000001060 -0.000008264 0.000003248 0.000000094 0.000007476 -0.000001990 -0.000001147 -0.000002562 -0.000001747 0.000000775 0.000005239 -0.000000609 -0.000002200 0.000003152 0.000001207 -0.000001183 0.000009456 -0.000001926 -0.000000700 -0.000000441 280.23809999999986 AuxInfo=1/0/N:22,23,17,18,20,19,21,15,16,11,13,12,14,9,10,7,8,6,4,5,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s5;s6;s6;s7;s8;s7;s8;s9;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s3;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000291863 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.23809999999986 0 1 AuxInfo=1/0/N:22,23,17,18,20,19,21,15,16,11,13,12,14,9,10,7,8,6,4,5,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s5;s6;s6;s7;s8;s7;s8;s9;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s3;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6515.inp" -scrdir="/scratch/" chk=000291863-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 000291863 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 14 14 12 12 12 12 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 1 1 1 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 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 2 2 0 0 0 0 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 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 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| 0.000149 0.000039 0.080431 0.027077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.789384e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1705.7247656498 266 624 266 79 79 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 41 41 41 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 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:22,23,17,18,20,19,21,15,16,11,13,12,14,9,10,7,8,6,4,5,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s5;s6;s6;s7;s8;s7;s8;s9;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s3;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314255 0.000000 1.497615 1.487406 0.000000 1.435409 2.292764 2.403081 0.000000 2.296140 1.435006 2.398088 1.388445 0.000000 2.519157 2.537184 1.532915 3.555072 3.593703 0.000000 2.497355 3.739128 3.779720 1.468718 2.615846 4.789009 0.000000 3.743123 2.498683 3.768705 2.615367 1.467628 4.901962 3.380840 0.000000 3.424622 3.778256 2.551546 4.693982 4.871273 1.415747 5.843936 6.211464 0.000000 3.297750 2.969807 2.564428 3.968639 3.873537 1.416445 5.078387 4.993285 2.445776 0.000000 2.928818 4.743460 4.397652 2.502763 3.814518 5.348920 1.427169 4.689614 6.141614 5.835029 0.000000 4.745459 2.932145 4.398998 3.813465 2.504560 5.270802 4.684505 1.427796 6.598313 5.127631 6.038043 0.000000 3.758168 4.518343 4.878574 2.534280 3.221651 5.780723 1.426424 3.461128 6.958415 5.778961 2.448277 4.626072 0.000000 4.527096 3.761705 4.856589 3.222916 2.532288 6.121454 3.467181 1.426595 7.380448 6.298977 4.640750 2.448056 3.288001 0.000000 4.643462 4.947729 3.856178 5.869145 6.047740 2.456137 6.934355 7.347132 1.413942 2.828568 7.216949 7.602366 7.953617 8.577156 0.000000 4.548564 4.356912 3.861144 5.304238 5.273329 2.452072 6.300894 6.346282 2.822819 1.411922 6.957216 6.362678 6.943224 7.662621 2.448378 0.000000 5.104638 5.182036 4.368787 6.124870 6.215666 2.836554 7.132601 7.406120 2.447927 2.451281 7.578922 7.502816 7.947657 8.701625 1.413933 1.416026 0.000000 4.312910 6.085677 5.791417 3.802915 5.048484 6.664665 2.468408 5.723022 7.427613 7.043561 1.410930 7.069183 2.824864 5.435179 8.419704 8.082722 8.716836 0.000000 6.089003 4.317858 5.788645 5.047341 3.804181 6.669157 5.717622 2.469416 7.985819 6.472056 7.070889 1.410993 5.417883 2.824766 8.970514 7.648788 8.823975 7.966488 0.000000 4.910483 5.909137 6.161402 3.820201 4.613886 7.014208 2.463987 4.766026 8.113854 6.997141 2.820518 5.907580 1.408421 4.334074 9.057893 8.071466 9.039392 2.442708 6.542689 0.000000 5.917277 4.914986 6.140071 4.614166 3.818585 7.355360 4.768981 2.464301 8.639208 7.428731 5.921077 2.819887 4.328434 1.408252 9.805562 8.753744 9.857847 6.558978 2.442147 5.164054 0.000000 5.145628 6.586782 6.556931 4.326611 5.382114 7.407913 2.858549 5.763669 8.331002 7.565848 2.451699 7.023138 2.454292 5.314260 9.277500 8.596446 9.398251 1.414448 7.745664 1.417113 6.236683 0.000000 6.593219 5.151293 6.544378 5.382058 4.326958 7.602376 5.762217 2.859913 8.916949 7.514913 7.031091 2.451781 5.301409 2.454769 9.992429 8.759459 9.924120 7.753926 1.414230 6.226698 1.417288 7.408617 0.000000 2.147091 2.153482 1.115627 3.116607 3.086638 2.155158 4.441502 4.342924 2.627383 3.429784 4.861343 4.980463 5.649427 5.311049 4.030422 4.591017 4.832649 6.267016 6.304252 6.892100 6.566158 7.166179 7.004160 0.000000 1.024335 3.148366 2.154856 2.116197 3.149212 2.593562 2.738786 4.574025 3.307953 3.236336 2.885936 5.543366 3.951297 5.334558 4.339045 4.283512 4.747560 4.142122 6.893004 4.941274 6.722679 5.030652 7.409880 2.818644 0.000000 3.204211 1.021761 2.154019 3.179693 2.119288 3.095827 4.605209 2.719539 4.171331 3.568772 5.600497 2.821724 5.334820 3.960302 5.326248 4.863650 5.614376 6.945124 4.086223 6.729585 4.938126 7.439759 5.001496 2.403539 4.078775 0.000000 3.543638 4.088550 2.745132 4.895753 5.140495 2.177948 6.026753 6.495197 1.098003 3.439656 6.157463 6.997691 7.268453 7.555565 2.181072 3.920791 3.443125 7.455739 8.369403 8.393487 8.837969 8.486943 9.209887 2.382278 3.520604 4.384054 0.000000 3.314356 2.631519 2.750500 3.570857 3.292463 2.167360 4.630875 4.223490 3.431311 1.095588 5.601192 4.268957 5.113650 5.539852 3.923869 2.188693 3.450730 6.762336 5.571456 6.364937 6.589693 7.103724 6.614878 3.765608 3.397381 3.285829 4.333883 0.000000 2.616283 4.683608 4.049421 2.702052 4.022145 4.996353 2.179491 5.090709 5.582936 5.712971 1.095625 6.423629 3.439870 5.174061 6.698579 6.806975 7.243632 2.178465 7.546557 3.915990 6.514950 3.444477 7.596150 4.315970 2.534114 5.494234 5.442505 5.673551 0.000000 4.687584 2.623480 4.069827 4.025467 2.710275 4.676652 5.087157 2.183186 5.983526 4.396157 6.423159 1.096072 5.160463 3.441981 6.871500 5.538551 6.683845 7.542728 2.175783 6.500382 3.915775 7.585821 3.442897 4.699394 5.421160 2.438653 6.483555 3.559393 6.715534 0.000000 4.084041 4.279214 4.932446 2.761465 2.979322 5.777190 2.183418 2.885632 7.071753 5.592415 3.442138 3.836869 1.094665 2.828834 8.027011 6.757234 7.891045 3.919209 4.535760 2.171701 3.717346 3.443444 4.492899 5.780474 4.387408 5.017701 7.484267 4.768494 4.346682 4.388217 0.000000 4.290996 4.087141 4.903481 2.982524 2.758661 6.253772 2.900427 2.183358 7.429487 6.575810 3.860949 3.442074 2.841873 1.094663 8.675888 7.953970 8.906974 4.565058 3.919113 3.737716 2.171475 4.519832 3.443761 5.289306 5.046259 4.419947 7.506111 5.915175 4.408724 4.349772 2.754245 0.000000 5.477891 5.901514 4.730015 6.781965 7.015796 3.447816 7.812971 8.337548 2.179756 3.924375 7.962541 8.618041 8.896886 9.538352 1.095821 3.442425 2.179828 9.136748 9.983926 9.960059 10.783925 10.079222 10.996184 4.718222 5.136222 6.220346 2.511412 5.019615 7.344130 7.892484 9.033066 9.590139 0.000000 5.337283 5.009524 4.739730 5.901061 5.804322 3.444405 6.796693 6.724759 3.918771 2.177173 7.543612 6.600732 7.243622 8.041258 3.440988 1.095971 2.179867 8.582000 7.792353 8.321407 9.038275 8.945557 8.939712 5.556105 5.055044 5.509391 5.016723 2.524645 7.521638 5.740230 6.950048 8.408904 4.347515 0.000000 6.163277 6.248659 5.464638 7.171803 7.271607 3.932461 8.122863 8.429636 3.441851 3.443995 8.537948 8.461811 8.886388 9.736311 2.180397 2.182381 1.095908 9.617660 9.749415 9.928909 10.868122 10.274633 10.885803 5.907166 5.741448 6.655731 4.349565 4.358473 8.210864 7.601166 8.816808 9.958926 2.512125 2.511410 0.000000 4.959088 6.908890 6.446719 4.674413 5.967770 7.274445 3.457065 6.714748 7.874374 7.755025 2.172791 8.082721 3.921010 6.410621 8.835245 8.729413 9.228842 1.096158 8.998873 3.438705 7.532531 2.179917 8.765780 6.809038 4.691572 7.755636 7.801977 7.587750 2.503673 8.537890 5.015328 5.484751 9.452872 9.279124 10.097434 0.000000 6.910462 4.963792 6.449496 5.965887 4.676024 7.170546 6.706836 3.457870 8.460977 6.853149 8.081264 2.172653 6.389865 3.920934 9.345488 7.913700 9.104065 8.994537 1.096181 7.511178 3.438359 8.752266 2.179764 6.960990 7.690524 4.619969 8.904009 5.950621 8.539187 2.498856 5.453063 5.015260 10.355281 7.962174 9.966319 10.036221 0.000000 5.864645 6.631842 7.030489 4.700508 5.307423 7.834600 3.452237 5.222769 8.996047 7.675003 3.916514 6.209343 2.168910 4.694124 9.890108 8.704252 9.758980 3.437721 6.655270 1.096076 5.267298 2.181574 6.240650 7.811608 5.907040 7.412362 9.342725 6.944402 5.012023 6.846529 2.492472 4.235909 10.827342 8.838864 10.612609 4.347595 7.564918 0.000000 6.641124 5.869101 7.003795 5.307729 4.698037 8.280409 5.227941 3.452202 9.535594 8.407844 6.226817 3.915875 4.692182 2.168324 10.736510 9.744963 10.831736 6.677850 3.437283 5.272850 1.096070 6.257613 2.181739 7.376756 7.420316 5.915597 9.675151 7.583965 6.865220 5.011811 4.219170 2.491528 11.697002 10.041270 11.851699 7.593399 4.347487 5.282767 0.000000 6.210704 7.680244 7.637587 5.422160 6.463359 8.453309 3.954149 6.774478 9.341391 8.580881 3.445473 8.008525 3.446650 6.227246 10.245837 9.557325 10.345240 2.183915 8.647117 2.185865 7.028664 1.095602 8.216412 8.235007 6.039227 8.530233 9.490021 8.118812 4.351138 8.602352 4.347156 5.418317 11.021884 9.865188 11.184107 2.516762 9.645241 2.517655 6.928500 0.000000 7.686789 6.216713 7.624393 6.463117 5.422441 8.664521 6.772591 3.955445 9.976693 8.538364 8.016745 3.445627 6.213414 3.447008 11.034860 9.749087 10.934244 8.655768 2.183940 7.017271 2.186138 8.215972 1.095534 8.059844 8.500361 6.008674 10.271024 7.617879 8.613751 4.348846 5.390498 4.347288 12.039753 9.877531 11.875675 9.659816 2.516989 6.909066 2.518076 8.949879 0.000000 C21H18N2 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 0 0 0 0 0 280.23809999999986 AuxInfo=1/0/N:22,23,17,18,20,19,21,15,16,11,13,12,14,9,10,7,8,6,4,5,3,1,2/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:41NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s3;s4;s5;s6;s6;s7;s8;s7;s8;s9;s10;s15s16;s11;s12;s13;s14;s18s20;s19s21;s3;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3223454 0.1760916 0.1257978 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= 15225 NPrTT= 78352 LenC2= 13163 LenP2D= 41579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.64D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 255 255 255 255 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -918.982686901470 -919.089639128969 -0.106952227499 -919.248599610198 -0.158960481229 -919.250266866268 -0.001667256070 -919.272965840095 -0.022698973827 -919.273983491037 -0.001017650942 -919.274035642436 -0.000052151399 -919.274092241839 -0.000056599403 -919.274107915907 -0.000015674068 -919.274118814628 -0.000010898721 -919.274112694011 0.000006120616 -919.274120158634 -0.000007464623 -919.274120431256 -0.000000272621 -919.274120437036 -0.000000005780 -919.274120437470 -0.000000000434 -919.274120437598 -0.000000000128 -919.274120437577 0.000000000021 -919.274120438 17 9.144132970287e+02 -5.546535474464e+03 2.007123291348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234532 IEndB= 234532 NGot= 402653184 MDV= 402506315 LenX= 402506315 LenY= 402435118 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.49D+03 3.22D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.73D+02 8.06D+00. 123 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.54D+00 7.28D-02. 123 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.23D-03 2.81D-03. 95 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.13D-07 2.84D-05. 6 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.53D-11 2.15D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.98D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 596 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.294 -10.499 310.133 18.752 -19.699 166.086 562.096 -31.747 698.420 60.486 -75.063 336.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6230.300S 2018-04-10T18:17:03.000+02:00 -14.00655 -14.00452 -9.97616 -9.93095 -9.92961 -9.91735 -9.91595 -9.91551 -9.91195 -9.91151 -9.91136 -9.91045 -9.90699 -9.90252 -9.90126 -9.90114 -9.90043 -9.90011 -9.89994 -9.89939 -9.89873 -9.89830 -9.89807 -0.89865 -0.79802 -0.78270 -0.77260 -0.76499 -0.71930 -0.68420 -0.67829 -0.67711 -0.66988 -0.66738 -0.64054 -0.58997 -0.56742 -0.55326 -0.54908 -0.53880 -0.53647 -0.52757 -0.49886 -0.48726 -0.46615 -0.45041 -0.44317 -0.43350 -0.41535 -0.40926 -0.40600 -0.40200 -0.39259 -0.38989 -0.37814 -0.37466 -0.36964 -0.36769 -0.36657 -0.36598 -0.36285 -0.32974 -0.32764 -0.32355 -0.31357 -0.30644 -0.30274 -0.30168 -0.29631 -0.29190 -0.28472 -0.25890 -0.23130 -0.22977 -0.22425 -0.21926 -0.21358 -0.21290 -0.12994 -0.06368 -0.04694 -0.04224 -0.03714 -0.02707 -0.02076 0.03677 0.07021 0.07981 0.08383 0.09336 0.10083 0.10610 0.10756 0.11109 0.11753 0.12729 0.13087 0.13520 0.13731 0.13953 0.14292 0.14443 0.14848 0.14971 0.15204 0.16069 0.16759 0.16830 0.17516 0.19457 0.20071 0.20685 0.21058 0.21589 0.22122 0.22341 0.22439 0.22785 0.24464 0.24810 0.26130 0.26962 0.27318 0.27622 0.27998 0.28105 0.28854 0.29417 0.30022 0.30609 0.31125 0.32126 0.32368 0.33036 0.33173 0.33774 0.34303 0.34613 0.34753 0.35306 0.36366 0.36457 0.36948 0.37208 0.37316 0.37864 0.38271 0.38749 0.39035 0.39140 0.39337 0.39520 0.40154 0.40521 0.40972 0.41244 0.41994 0.42922 0.43259 0.43460 0.43753 0.43936 0.44866 0.45257 0.46287 0.46940 0.47562 0.48889 0.49268 0.49794 0.50632 0.51278 0.51901 0.52605 0.53605 0.55017 0.56561 0.59006 0.59169 0.60028 0.60196 0.61858 0.62343 0.62732 0.63813 0.64446 0.64859 0.65668 0.66275 0.67438 0.68503 0.69088 0.69849 0.70634 0.72641 0.74413 0.74766 0.76614 0.80561 0.82254 0.83718 0.84731 0.86868 0.89957 0.90774 0.91398 0.91863 0.92594 0.93771 0.95019 0.95099 0.96469 0.97682 0.99181 0.99759 1.00658 1.01412 1.04170 1.04845 1.06247 1.07814 1.09117 1.11334 1.12079 1.12958 1.14314 1.17187 1.18054 1.18951 1.21317 1.23600 1.25465 1.26613 1.29069 1.29902 1.33528 1.35321 1.36059 1.47920 1.50255 1.50882 1.56236 1.58360 22.27280 22.32053 22.42980 22.50422 22.52780 22.55278 22.55533 22.56614 22.59169 22.61301 22.61647 22.65484 22.65749 22.67976 22.68878 22.69561 22.71674 22.77349 22.77617 22.78799 22.79232 31.52032 31.57204 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 37 38 39 40 41 N N C C C C 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 H H H -0.453066 -0.467997 -0.277402 0.158029 0.176898 0.449125 0.301829 0.293518 -0.416955 -0.365233 -0.425824 -0.428471 -0.393996 -0.395774 -0.226885 -0.225460 -0.237181 -0.233873 -0.234037 -0.234895 -0.233751 -0.255640 -0.257092 0.226374 0.303263 0.285357 0.234742 0.264291 0.258120 0.250905 0.261884 0.262812 0.227348 0.227198 0.229789 0.223018 0.223071 0.225721 0.226221 0.226812 0.227207 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 22 23 N N C C C C C C C C C C C C C C C C C C C C C -0.149803 -0.182640 -0.051028 0.158029 0.176898 0.449125 0.301829 0.293518 -0.182213 -0.100941 -0.167704 -0.177566 -0.132112 -0.132962 0.000463 0.001738 -0.007392 -0.010856 -0.010966 -0.009174 -0.007530 -0.028828 -0.029885 0.00000 -6.36243206e-01 -1.10245366e-01 -4.76067696e-02 3.19294233e+02 -1.04986225e+01 3.10133092e+02 1.87521057e+01 -1.96994806e+01 1.66086306e+02 -5.6217 -1.7851 -0.0004 0.0001 0.0004 6.0618 16.0107 27.7822 42.0855 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8423 27.7471 42.0819 47.3060 50.9369 81.1150 108.4771 139.5187 150.7251 205.7282 235.9242 244.2737 247.8181 295.1537 335.4521 348.0414 402.0812 405.9287 409.8068 423.6696 450.7485 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