Gaussian 09 GINC-KIMIK2079 CBGUSER 000295785 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 316.2288999999998 0 1 AuxInfo=1/0/N:25,23,20,24,18,19,21,22,13,14,16,17,12,9,11,8,7,15,10,6,3,4,5,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.2,24.1/rA:43OO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s7;s3;s4s5s6;s4;s6s8;s9;s9;s1s2s8;s11;s11;s13;s14;s18s19;s16;s17;s1;s21s22;s23;s3;s4;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16969.inp" -scrdir="/scratch/" chk=000295785.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 000295785 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 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 R45 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 11 11 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 25 25 25 15 23 15 7 9 26 10 11 27 7 10 10 12 8 12 15 13 14 16 17 28 18 29 19 30 21 31 22 32 20 33 20 34 35 24 36 24 37 25 38 39 40 41 42 43 1.3733 1.474 1.2242 1.3766 1.4394 1.0475 1.3837 1.4356 1.0303 1.3831 1.3697 1.4122 1.3368 1.4386 1.4191 1.4488 1.4104 1.4031 1.4121 1.4028 1.1041 1.3945 1.0888 1.3975 1.0926 1.3942 1.0877 1.3974 1.0945 1.3998 1.0898 1.3975 1.09 1.0877 1.3997 1.0899 1.3973 1.0904 1.5125 1.1036 1.1035 1.0877 1.0968 1.0989 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 7 7 9 10 10 11 7 10 3 3 5 7 7 12 3 3 13 4 4 5 4 4 16 6 6 8 9 9 18 9 9 19 1 1 2 11 11 21 11 11 22 13 13 20 14 14 20 18 18 19 16 16 24 17 17 24 1 1 1 25 25 38 21 21 22 23 23 23 41 41 42 1 3 3 3 4 4 4 5 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 23 23 23 24 24 24 25 25 25 25 25 25 23 9 26 26 11 27 27 10 12 5 8 8 12 15 15 13 14 14 5 6 6 16 17 17 8 28 28 18 29 29 19 30 30 2 8 8 21 31 31 22 32 32 20 33 33 20 34 34 19 35 35 24 36 36 24 37 37 25 38 39 38 39 39 22 40 40 41 42 43 42 43 43 116.3626 127.0376 116.9468 115.923 127.7582 115.6826 116.4949 117.7661 116.6303 119.1604 120.4151 120.4234 117.2724 121.8539 120.8732 116.4209 122.9139 120.6076 121.8135 113.5786 124.6059 116.065 123.4025 120.5011 123.2938 117.0416 119.6646 119.2718 120.729 119.9985 119.1464 120.8759 119.9774 120.4504 112.0409 127.5084 119.3112 120.9059 119.7818 119.1622 121.1538 119.684 120.4701 119.6058 119.924 120.6835 119.3261 119.9899 119.8187 120.0198 120.1614 120.5098 119.5847 119.9054 120.7837 119.2289 119.9871 103.5781 107.5574 107.5454 113.8046 113.8092 109.9774 119.7311 120.0653 120.2035 111.1681 111.4908 111.4732 107.9186 107.9115 106.6683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 15 15 15 9 9 26 26 7 7 26 26 11 11 27 27 10 10 27 27 10 10 7 7 12 12 10 10 3 3 5 5 7 7 15 15 7 7 12 12 3 3 14 14 3 3 13 13 4 4 17 17 4 4 16 16 9 9 29 29 9 9 30 30 11 11 31 31 11 11 32 32 13 13 33 33 14 14 34 34 16 16 36 36 17 17 37 37 1 1 1 38 38 38 39 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 15 15 23 23 23 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 10 10 10 10 12 12 8 8 8 8 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 2 8 25 38 39 5 8 5 8 13 14 13 14 5 6 5 6 16 17 16 17 3 8 4 6 4 5 8 28 12 15 12 15 6 28 6 28 1 2 1 2 18 29 18 29 19 30 19 30 21 31 21 31 22 32 22 32 20 33 20 33 20 34 20 34 24 36 24 36 24 37 24 37 19 35 19 35 18 35 18 35 22 40 22 40 21 40 21 40 41 42 43 41 42 43 41 42 43 -0.07 -179.8768 -179.8005 -59.0081 59.4075 0.1442 -179.4664 176.4826 -3.128 148.2878 -34.4597 -28.0829 149.1696 -0.0882 -179.6054 176.8681 -2.6491 158.8734 -23.1594 -18.0616 159.9055 -179.9579 -0.3473 -179.9699 -0.5075 -179.7227 0.7758 -0.1749 179.7724 -179.5183 0.7394 0.876 -178.8662 -0.6082 179.4459 179.1368 -0.8092 -178.824 1.3859 1.4429 -178.3472 177.6288 -2.6766 0.3086 -179.9968 -177.6547 2.5644 -0.5137 179.7055 178.2517 -2.1347 0.2213 179.835 -178.2534 1.8482 -0.3728 179.7288 0.0513 179.9259 -179.6455 0.2291 0.3637 -179.9145 -179.8534 -0.1316 0.0416 179.9199 -179.5765 0.3018 0.2657 -179.9591 -179.8344 -0.0591 -0.2 179.911 179.9258 0.0368 -0.0102 179.8786 -179.7302 0.1586 -0.1483 179.9167 179.9738 0.0388 -0.0072 179.9277 -179.7808 0.1541 179.9019 -59.6311 59.4559 63.4314 -176.1015 -57.0146 -63.6398 56.8273 175.9142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 258 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14348 LenP2D= 44345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.02D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00565 0.00603 0.00721 0.01468 0.01488 0.01585 0.01639 0.01753 0.01769 0.01802 0.01890 0.01900 0.01993 0.02009 0.02035 0.02045 0.02053 0.02062 0.02076 0.02087 0.02089 0.02105 0.02107 0.02109 0.02113 0.02118 0.02122 0.02123 0.02132 0.02135 0.02147 0.03416 0.04001 0.05197 0.05450 0.05675 0.05723 0.05841 0.06667 0.11144 0.13478 0.14492 0.15909 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16010 0.16026 0.16101 0.16421 0.21768 0.21965 0.21991 0.22007 0.22028 0.22182 0.22789 0.23234 0.23419 0.23488 0.24339 0.24746 0.24839 0.24996 0.25057 0.25344 0.25985 0.27657 0.31217 0.33225 0.33285 0.33302 0.33399 0.33799 0.33927 0.34132 0.34203 0.34493 0.34769 0.34817 0.34827 0.34845 0.34959 0.35077 0.35090 0.35122 0.35914 0.36452 0.38950 0.39918 0.40238 0.40931 0.41038 0.41439 0.41730 0.41953 0.42656 0.42717 0.44654 0.44748 0.45366 0.45550 0.45806 0.45898 0.46036 0.46352 0.47488 0.48320 0.49295 0.49571 0.50727 0.56302 0.62681 0.79702 0.83297 RFO step: Lambda=-1.14520844D-07. 1 2 0.00099313 0.00000048 0.00000026 0.00000001 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 R45 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 2.62997 2.82669 2.41333 2.59556 2.68641 1.96746 2.61031 2.67996 1.93637 2.59219 2.57002 2.63222 2.55182 2.74945 2.68573 2.76469 2.68964 2.68370 2.68982 2.68368 2.06653 2.66218 2.07285 2.66763 2.05987 2.66191 2.07411 2.66691 2.06046 2.67395 2.07039 2.67159 2.07138 2.06960 2.67411 2.07034 2.67176 2.07117 2.88164 2.08780 2.08783 2.06933 2.08858 2.08495 2.08501 2.02651 2.28797 1.95656 2.03860 2.30571 1.93967 2.03764 2.04965 2.00894 2.10131 2.07814 2.10370 2.02776 2.12910 2.12629 2.02956 2.16935 2.08338 2.11732 1.95558 2.21024 2.03889 2.15822 2.08571 2.16473 2.03783 2.08063 2.10184 2.08548 2.09586 2.08703 2.08612 2.10998 2.12055 1.98172 2.18091 2.10049 2.08998 2.09271 2.08485 2.08372 2.11457 2.10007 2.08538 2.09773 2.11443 2.07539 2.09334 2.07958 2.10085 2.10274 2.10022 2.08507 2.09789 2.11566 2.07413 2.09337 1.86024 1.89005 1.88998 1.96657 1.96628 1.88792 2.07943 2.10046 2.10329 1.91367 1.93678 1.93716 1.89089 1.89074 1.89336 0.00142 -3.13822 3.13910 -1.02398 1.01936 -0.08595 3.06418 3.06668 -0.06637 2.88420 -0.30352 -0.26886 2.82662 -0.08759 3.06373 3.07519 -0.05667 2.98089 -0.19019 -0.18284 2.92927 3.13455 -0.01571 3.12072 -0.03212 -3.10564 0.04632 -0.01252 3.12861 -3.10636 0.02556 0.04379 -3.10748 -0.02915 3.11293 3.12210 -0.01901 -3.11997 0.02366 0.01141 -3.12815 3.10413 -0.03924 0.00625 -3.13711 -3.10140 0.02872 -0.00726 3.12286 3.11685 -0.02795 0.00346 -3.14134 -3.11553 0.01639 -0.00417 3.12775 0.00078 3.14065 -3.13903 0.00084 0.00132 3.13436 -3.12864 0.00440 0.00105 3.14087 -3.13733 0.00249 0.00042 3.13450 -3.13132 0.00277 -0.00671 3.14037 3.13662 0.00052 0.00569 -3.14140 -3.12726 0.00883 -0.00477 3.14082 3.13860 0.00102 0.00406 -3.14154 -3.12995 0.00764 -3.14065 -1.05246 1.05429 1.07183 -3.12316 -1.01641 -1.07019 1.01800 3.12476 -0.00003 0.00000 -0.00001 0.00001 0.00004 0.00002 0.00002 0.00004 -0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00007 -0.00005 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00010 -0.00010 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00007 -0.00005 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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-0.00005 -0.00007 0.00004 0.00011 -0.00014 -0.00006 0.00011 0.00003 0.00009 0.00001 0.00015 0.00020 -0.00014 -0.00009 -0.00003 -0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00007 -0.00006 -0.00009 -0.00010 -0.00001 -0.00003 -0.00004 -0.00002 -0.00009 -0.00007 -0.00009 -0.00009 -0.00007 -0.00004 -0.00004 -0.00002 -0.00012 -0.00012 -0.00010 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00006 0.00006 0.00003 0.00000 0.00000 0.00003 -0.00004 0.00003 0.00005 -0.00002 -0.00007 0.00000 0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00013 -0.00010 -0.00003 -0.00001 -0.00003 0.00004 0.00003 0.00002 0.00017 -0.00013 -0.00003 0.00001 0.00000 0.00000 -0.00008 0.00009 -0.00001 0.00007 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 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-0.00003 -0.00005 -0.00007 -0.00001 -0.00003 -0.00003 -0.00002 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00004 -0.00003 -0.00003 -0.00009 -0.00008 -0.00008 2.63001 2.82667 2.41334 2.59556 2.68644 1.96751 2.61037 2.67999 1.93636 2.59220 2.57006 2.63218 2.55184 2.74950 2.68570 2.76462 2.68964 2.68373 2.68980 2.68371 2.06652 2.66216 2.07285 2.66761 2.05986 2.66192 2.07410 2.66688 2.06046 2.67393 2.07039 2.67159 2.07137 2.06960 2.67408 2.07034 2.67177 2.07117 2.88163 2.08780 2.08782 2.06932 2.08859 2.08494 2.08499 2.02651 2.28810 1.95646 2.03857 2.30570 1.93964 2.03768 2.04968 2.00896 2.10148 2.07801 2.10367 2.02777 2.12909 2.12628 2.02948 2.16944 2.08337 2.11739 1.95553 2.21022 2.03891 2.15822 2.08568 2.16473 2.03779 2.08067 2.10185 2.08548 2.09585 2.08702 2.08611 2.11000 2.12046 1.98176 2.18097 2.10049 2.08996 2.09272 2.08488 2.08372 2.11455 2.10007 2.08538 2.09774 2.11444 2.07538 2.09333 2.07958 2.10085 2.10274 2.10023 2.08507 2.09789 2.11564 2.07415 2.09337 1.86021 1.89005 1.88998 1.96655 1.96629 1.88796 2.07943 2.10045 2.10329 1.91369 1.93678 1.93714 1.89089 1.89074 1.89338 0.00156 -3.13832 3.13898 -1.02413 1.01925 -0.08570 3.06409 3.06718 -0.06621 2.88500 -0.30263 -0.26832 2.82724 -0.08639 3.06374 3.07576 -0.05731 2.97924 -0.19194 -0.18382 2.92819 3.13397 -0.01594 3.11991 -0.03154 -3.10487 0.04580 -0.01241 3.12883 -3.10613 0.02594 0.04367 -3.10745 -0.02897 3.11299 3.12213 -0.01910 -3.11968 0.02369 0.01186 -3.12796 3.10424 -0.03907 0.00628 -3.13703 -3.10152 0.02870 -0.00730 3.12293 3.11678 -0.02802 0.00348 -3.14132 -3.11553 0.01658 -0.00427 3.12784 0.00078 3.14065 -3.13909 0.00078 0.00134 3.13443 -3.12873 0.00436 0.00110 3.14088 -3.13728 0.00250 0.00052 3.13464 -3.13141 0.00271 -0.00673 3.14034 3.13660 0.00049 0.00569 -3.14139 -3.12731 0.00880 -0.00483 3.14076 3.13859 0.00099 0.00403 -3.14156 -3.13001 0.00759 -3.14071 -1.05252 1.05424 1.07179 -3.12319 -1.01644 -1.07027 1.01792 3.12468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000018 0.004070 0.000993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.701234e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 9 11 11 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 25 25 25 15 23 15 7 9 26 10 11 27 7 10 10 12 8 12 15 13 14 16 17 28 18 29 19 30 21 31 22 32 20 33 20 34 35 24 36 24 37 25 38 39 40 41 42 43 1.3917 1.4958 1.2771 1.3735 1.4216 1.0411 1.3813 1.4182 1.0247 1.3717 1.36 1.3929 1.3504 1.4549 1.4212 1.463 1.4233 1.4202 1.4234 1.4201 1.0936 1.4088 1.0969 1.4117 1.09 1.4086 1.0976 1.4113 1.0903 1.415 1.0956 1.4137 1.0961 1.0952 1.4151 1.0956 1.4138 1.096 1.5249 1.1048 1.1048 1.095 1.1052 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 7 7 9 10 10 11 7 10 3 3 5 7 7 12 3 3 13 4 4 5 4 4 16 6 6 8 9 9 18 9 9 19 1 1 2 11 11 21 11 11 22 13 13 20 14 14 20 18 18 19 16 16 24 17 17 24 1 1 1 25 25 38 21 21 22 23 23 23 41 41 42 1 3 3 3 4 4 4 5 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 23 23 23 24 24 24 25 25 25 25 25 25 23 9 26 26 11 27 27 10 12 5 8 8 12 15 15 13 14 14 5 6 6 16 17 17 8 28 28 18 29 29 19 30 30 2 8 8 21 31 31 22 32 32 20 33 33 20 34 34 19 35 35 24 36 36 24 37 37 25 38 39 38 39 39 22 40 40 41 42 43 42 43 43 116.1103 131.0912 112.1027 116.8034 132.1073 111.1348 116.7479 117.4362 115.1038 120.3964 119.0688 120.533 116.1821 121.9883 121.8272 116.285 124.2944 119.3688 121.3137 112.0463 126.6373 116.8199 123.6567 119.5021 124.0297 116.7589 119.2114 120.4268 119.4891 120.084 119.5778 119.5258 120.8931 121.4987 113.5441 124.9571 120.3493 119.7471 119.9033 119.4533 119.3884 121.1559 120.3252 119.4836 120.1911 121.148 118.9109 119.9394 119.1513 120.3699 120.478 120.3337 119.4657 120.2005 121.2182 118.839 119.9413 106.5839 108.2918 108.2881 112.676 112.6598 108.1699 119.1425 120.3475 120.5096 109.6453 110.9695 110.9912 108.3403 108.3317 108.4817 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 15 15 15 9 9 26 26 7 7 26 26 11 11 27 27 10 10 27 27 10 10 7 7 12 12 10 10 3 3 5 5 7 7 15 15 7 7 12 12 3 3 14 14 3 3 13 13 4 4 17 17 4 4 16 16 9 9 29 29 9 9 30 30 11 11 31 31 11 11 32 32 13 13 33 33 14 14 34 34 16 16 36 36 17 17 37 37 1 1 1 38 38 38 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 15 15 23 23 23 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 10 10 10 10 12 12 8 8 8 8 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 8 25 38 39 5 8 5 8 13 14 13 14 5 6 5 6 16 17 16 17 3 8 4 6 4 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-58.236 -61.3173 58.3272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 316.2288999999998 AuxInfo=1/0/N:25,23,20,24,18,19,21,22,13,14,16,17,12,9,11,8,7,15,10,6,3,4,5,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.2,24.1/rA:43OO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s7;s3;s4s5s6;s4;s6s8;s9;s9;s1s2s8;s11;s11;s13;s14;s18s19;s16;s17;s1;s21s22;s23;s3;s4;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255821 0.000000 4.257322 2.740510 0.000000 6.189865 6.423193 4.784519 0.000000 4.786678 4.341222 2.379767 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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|42 H 1S|2S|43 H 1S|2S 1.13233 0.85932 0.94628 0.89383 0.99101 1.18510 1.26684 0.16923 0.36608 0.47009 1.13240 0.85929 0.96310 0.85513 1.28436 1.08604 1.05401 0.43258 0.22576 0.39984 1.15911 0.83112 0.81698 0.78105 1.01043 0.95728 1.15356 0.20661 0.10895 0.46732 1.15911 0.83116 0.82130 0.75251 0.96094 0.99134 1.16929 0.09477 0.17411 0.46640 1.15961 0.83042 0.87268 0.73430 1.04878 0.98910 0.92723 0.18300 0.06608 0.33997 1.15973 0.83035 0.88321 0.73861 0.92202 1.12360 0.88875 -0.08328 0.29928 0.31436 1.17440 0.81396 0.77297 0.28470 0.90497 0.86810 0.77274 0.04034 -0.00649 0.17755 1.17412 0.81399 0.73807 0.44433 0.88195 0.91473 0.88619 -0.02026 -0.11245 0.27961 1.17439 0.81408 0.76538 0.32025 0.86948 0.85908 0.84724 -0.10192 -0.08034 0.07866 1.17443 0.81430 0.78122 0.27356 0.86342 0.87469 0.78513 0.02976 0.22094 0.19053 1.17439 0.81407 0.76580 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AuxInfo=1/0/N:25,23,20,24,18,19,21,22,13,14,16,17,12,9,11,8,7,15,10,6,3,4,5,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.2,24.1/rA:43OO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s7;s3;s4s5s6;s4;s6s8;s9;s9;s1s2s8;s11;s11;s13;s14;s18s19;s16;s17;s1;s21s22;s23;s3;s4;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329176 0.000000 4.276812 2.688616 0.000000 6.234181 6.419221 4.769979 0.000000 4.841455 4.338915 2.382182 2.389631 0.000000 4.117814 4.873560 4.198492 2.300577 2.459818 0.000000 3.752489 2.971514 1.373513 3.618204 1.371728 2.825263 0.000000 2.388294 2.431531 2.438293 4.115732 2.454866 2.447730 1.454946 0.000000 5.680630 3.898030 1.421589 5.274450 3.005568 5.251683 2.544434 3.817153 0.000000 4.919158 5.046642 3.602003 1.381319 1.359999 1.392911 2.334604 2.737984 4.361125 0.000000 7.469664 7.352064 5.308968 1.418174 3.042581 3.692392 4.407974 5.218684 5.452255 2.558573 0.000000 2.769315 3.708053 3.699619 3.526382 2.781017 1.350363 2.441615 1.421226 4.980383 2.315100 4.846042 0.000000 6.307831 4.191242 2.416340 6.656815 4.374551 6.534101 3.739638 4.815984 1.423294 5.721647 6.788720 6.108794 0.000000 6.686707 5.149998 2.512528 4.855414 2.987510 5.410372 3.145271 4.567939 1.420152 4.268826 4.714737 5.474546 2.454629 0.000000 1.391723 1.277078 2.897752 5.577509 3.799039 3.777904 2.551960 1.463009 4.294179 4.200725 6.666437 2.520579 4.934026 5.344373 0.000000 8.653232 8.706122 6.713892 2.420500 4.426101 4.665511 5.782356 6.491467 6.822317 3.762118 1.423393 5.937639 8.152023 5.977991 7.952735 0.000000 7.775315 7.230555 4.868758 2.502080 3.001005 4.480524 4.300799 5.414078 4.679571 3.142349 1.420141 5.402941 5.900911 3.785707 6.772129 2.456374 0.000000 7.709698 5.574156 3.721148 7.507522 5.383768 7.696008 4.975649 6.155059 2.457900 6.741997 7.403032 7.396970 1.408763 2.833330 6.334861 8.683779 6.331994 0.000000 8.020010 6.320419 3.779198 5.976907 4.336311 6.772710 4.545290 5.962302 2.447185 5.567975 5.572921 6.884517 2.815019 1.411652 6.656001 6.696441 4.437004 2.439214 0.000000 8.480067 6.513026 4.262482 7.223212 5.377750 7.808450 5.311527 6.649538 2.844016 6.686408 6.882079 7.741180 2.449441 2.460893 7.090908 8.041709 5.707150 1.414991 1.413743 0.000000 9.912496 9.770506 7.570031 3.722367 5.434531 6.011191 6.805767 7.672636 7.443370 4.994010 2.456913 7.244161 8.684885 6.424269 9.119432 1.408622 2.834562 9.012156 6.872445 8.194829 0.000000 9.160869 8.490573 6.003989 3.770166 4.357231 5.867287 5.608094 6.790143 5.557728 4.544755 2.445293 6.814102 6.631112 4.468486 8.116690 2.815062 1.411266 6.789960 4.711258 5.935238 2.439254 0.000000 1.495820 2.729150 5.232416 7.718328 6.200207 5.612647 4.999241 3.761142 6.556215 6.388852 8.929331 4.264909 6.918301 7.706147 2.450866 10.135942 9.159783 8.295425 8.958572 9.232354 11.379340 10.525072 0.000000 10.148925 9.684517 7.273775 4.258511 5.416548 6.528252 6.742016 7.811369 6.903565 5.320873 2.842491 7.631614 8.016533 5.782840 9.201618 2.449497 2.461486 8.161753 5.994156 7.242439 1.415076 1.413833 11.565307 0.000000 2.421747 4.221147 6.599624 8.429969 7.243592 6.182232 6.173050 4.800024 7.966067 7.188145 9.737804 4.905532 8.409475 9.046089 3.717532 10.835982 10.142568 9.795247 10.343632 10.693221 12.148390 11.538490 1.524897 12.478924 0.000000 3.751849 1.792732 1.041133 5.609322 3.264186 4.681937 2.011624 2.492237 2.107056 4.345664 6.265954 3.899680 2.561785 3.399440 2.374928 7.668625 5.883952 3.960319 4.540200 4.777489 8.572553 7.031345 4.478777 8.303041 5.925712 0.000000 6.414763 6.939910 5.579855 1.024681 3.243357 2.299072 4.328754 4.538116 6.208088 1.994669 2.090273 3.645688 7.590910 5.847549 5.965774 2.554064 3.385129 8.491854 6.985966 8.235743 3.956077 4.529207 7.910089 4.770847 8.447340 6.339930 0.000000 2.408894 4.017699 4.601144 4.383965 3.874421 2.085446 3.442532 2.175489 5.945271 3.306097 5.762089 1.093560 6.990391 6.522311 2.741755 6.743807 6.425937 8.321304 7.933921 8.745470 8.095927 7.833769 3.822681 8.584326 4.155160 4.622303 4.299961 0.000000 5.872841 3.621902 2.612793 7.205741 4.851499 6.761300 3.956714 4.758688 2.183121 6.138173 7.497328 6.135876 1.096907 3.446879 4.564503 8.896095 6.707642 2.176471 3.911923 3.443307 9.522692 7.532293 6.285052 8.920809 7.799977 2.316477 8.081777 6.901669 0.000000 6.574753 5.382333 2.767734 3.906555 2.341330 4.690545 2.902325 4.306427 2.175038 3.467273 3.745045 4.968023 3.441166 1.090038 5.321001 4.981811 2.960501 3.923284 2.181983 3.450526 5.502430 3.779724 7.740275 5.006802 8.974289 3.767810 4.889013 6.039895 4.345123 0.000000 8.698304 9.030370 7.273050 2.626699 4.911789 4.597152 6.205706 6.700462 7.546280 3.989830 2.186556 5.933116 8.917473 6.795526 8.156258 1.097570 3.450526 9.546245 7.613422 8.968937 2.174952 3.912631 10.193762 3.442734 10.751848 8.170854 2.316755 6.602239 9.600964 5.763538 0.000000 7.076978 6.316067 3.879376 2.750900 2.315282 4.253300 3.469783 4.706741 3.649092 2.881687 2.173796 4.941772 4.849739 2.880694 5.976209 3.441819 1.090347 5.350720 3.668481 4.862853 3.924832 2.184662 8.397887 3.452971 9.476013 4.891812 3.748994 6.010444 5.631901 2.193019 4.347633 0.000000 8.325589 6.085926 4.584570 8.562821 6.404074 8.663176 5.895487 6.977896 3.446625 7.761936 8.468095 8.276705 2.168929 3.928906 6.986331 9.750280 7.374110 1.095605 3.436073 2.182148 10.050473 7.781885 8.753276 9.154338 10.273290 4.639232 9.541782 9.152636 2.497842 5.018833 10.621745 6.387794 0.000000 8.835102 7.272129 4.671000 6.050147 4.786598 7.162832 5.243249 6.676238 3.435023 5.877802 5.426926 7.451008 3.911087 2.165727 7.502071 6.377013 4.250549 3.435044 1.096125 2.178751 6.364816 4.243767 9.851390 5.402137 11.192450 5.507126 7.041355 8.521149 5.007981 2.501358 7.334121 3.717230 4.346553 0.000000 9.565492 7.565058 5.357415 8.114133 6.393623 8.838928 6.394688 7.742336 3.939200 7.674288 7.644296 8.817893 3.442658 3.452231 8.176969 8.713241 6.400503 2.183715 2.183744 1.095188 8.714766 6.416959 10.287751 7.653064 11.758874 5.850226 9.131683 9.830088 4.349078 4.355442 9.682889 5.649568 2.519662 2.516309 0.000000 10.819912 10.788567 8.635422 4.588271 6.460566 6.824235 7.831603 8.633074 8.523938 5.917509 3.445790 8.105497 9.769219 7.483366 10.090039 2.168586 3.930111 10.072475 7.887871 9.212833 1.095576 3.436182 12.300441 2.182302 13.001111 9.632292 4.638550 8.894874 10.613492 6.549754 2.494722 5.020353 11.107940 7.316963 9.687165 0.000000 9.570539 8.649395 6.061546 4.659933 4.793706 6.600456 5.906643 7.200087 5.387058 5.235995 3.433024 7.414650 6.279591 4.252557 8.430644 3.911035 2.164510 6.239089 4.201376 5.293856 3.435039 1.096018 10.864522 2.178765 11.973799 7.070033 5.496077 8.469588 7.225332 3.801517 5.008604 2.504189 7.165476 3.671994 5.650148 4.346685 0.000000 2.120249 2.667232 5.209395 8.089812 6.419295 6.073172 5.159845 4.069249 6.440478 6.738503 9.251674 4.740041 6.714792 7.597100 2.706697 10.478651 9.418057 8.040265 8.785574 8.995419 11.691237 10.757339 1.104815 11.827290 2.201118 4.388389 8.344727 4.415694 6.069910 7.692837 10.573632 8.627133 8.454994 9.687801 10.021882 12.626499 11.052987 0.000000 2.120213 2.664614 5.234504 8.056829 6.411103 6.058813 5.165312 4.066001 6.492990 6.718084 9.197200 4.731636 6.687563 7.742366 2.704736 10.457990 9.304779 8.046782 8.936701 9.084918 11.650429 10.634544 1.104831 11.740520 2.200930 4.400858 8.320374 4.410630 5.941074 7.891171 10.593904 8.474880 8.412511 9.887073 10.120201 12.606748 10.892952 1.789564 0.000000 11.201800 10.648072 8.168086 5.353381 6.432271 7.621930 7.731368 8.850325 7.671305 6.403372 3.937529 8.714128 8.691424 6.484283 10.220476 3.442377 3.452618 8.685168 6.487484 7.660673 2.183431 2.184041 12.603866 1.095041 13.545429 9.200873 5.845002 9.674478 9.636106 5.797737 4.347552 4.358297 9.629266 5.776074 7.930296 2.519445 2.516822 12.848577 12.753004 0.000000 3.394312 4.857087 7.395391 9.510460 8.234967 7.275829 7.102394 5.780530 8.714950 8.249838 10.802744 5.985435 9.021642 9.862979 4.579959 11.921586 11.160004 10.379539 11.114300 11.361413 13.224054 12.546829 2.163347 13.521312 1.105231 6.629609 9.547272 5.258771 8.320144 9.867733 11.852141 10.454601 10.765551 12.003625 12.404790 14.088427 12.941322 2.549646 2.548816 14.580513 0.000000 2.675823 4.647563 6.858726 8.266658 7.272987 6.012882 6.304232 4.899141 8.253190 7.092081 9.591812 4.814230 8.754881 9.303843 3.994792 10.646098 10.052701 10.157787 10.631705 11.028947 11.969423 11.448593 2.178714 12.345810 1.103310 6.263184 8.214083 3.981076 8.168401 9.183133 10.523377 9.429523 10.664963 11.461668 12.106847 12.796135 11.919567 3.114944 2.549248 13.416089 1.790594 0.000000 2.677036 4.649827 6.840709 8.300482 7.281701 6.029026 6.301107 4.903248 8.213009 7.113051 9.645720 4.824117 8.776591 9.184462 3.997238 10.668078 10.159256 10.153481 10.506079 10.956301 12.010828 11.564358 2.179008 12.430007 1.103339 6.255386 8.240454 3.988358 8.263357 9.014524 10.504653 9.568156 10.699249 11.291358 12.025713 12.817283 12.067560 2.549268 3.115049 13.508620 1.790521 1.790653 0.000000 0.2704119 0.1347045 0.0907861 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= 271 271 272 272 272 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 89832 LenC2= 14208 LenP2D= 43688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.07D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 271 271 271 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1102.45803223036 -1102.48159316526 -0.023560934897 -1102.77158349115 -0.289990325891 -1102.73659135407 0.034992137078 -1102.86766204522 -0.131070691148 -1102.87743364041 -0.009771595187 -1102.87911324239 -0.001679601980 -1102.87945106239 -0.000337819999 -1102.87947860497 -0.000027542587 -1102.87944446043 0.000034144544 -1102.87945105737 -0.000006596942 -1102.87944568741 0.000005369965 -1102.87945270282 -0.000007015416 -1102.87945288604 -0.000000183222 -1102.87945288941 -0.000000003371 -1102.87945288961 -0.000000000201 -1102.87945288961 0.000000000010 -1102.87945288966 -0.000000000055 -1102.87945289 18 1.098180055245e+03 -6.628404315458e+03 2.398007593620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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. -1.03851650e-01 8.41155116e-02 -9.69683938e-03 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 8 8 7 7 7 7 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 -0.000408584 0.016442847 -0.000150536 -0.013066350 -0.069990509 0.000156859 0.001813828 -0.009675539 0.000379010 0.003351590 -0.009367450 -0.000232581 -0.002206759 0.006240408 0.000905208 0.024201611 0.005473757 -0.000348533 0.006840800 0.003761105 -0.001190417 0.002841415 0.000981608 -0.000132055 -0.017444890 0.012962473 0.002504231 -0.020572676 0.002484488 0.000807129 -0.016549076 0.016202213 -0.001232907 -0.004980351 0.000113599 0.000164063 -0.003270370 0.001681891 -0.000218319 0.004815787 0.009421009 -0.007061841 0.014428630 0.046934938 -0.000005656 -0.001786583 0.000710334 0.000629659 -0.009454204 -0.011179906 0.006211102 -0.001923333 -0.010558115 0.004287146 0.008079833 0.001649883 -0.003911765 0.007124455 -0.009103142 0.000613683 0.009203756 0.006463371 -0.003084925 0.001525045 -0.007970192 0.002028959 0.001926236 0.001815286 -0.000066369 0.010909755 -0.004315015 -0.000588204 -0.007399935 0.005251372 0.000041825 0.008018572 0.011226080 0.000538378 -0.005528230 -0.006951101 -0.000543615 0.005279020 -0.005017783 -0.000112414 -0.004501275 0.001069780 0.002083586 -0.002009562 -0.001011482 0.001715032 -0.002454220 0.005474822 -0.001686636 0.000602069 0.003934104 -0.002341924 -0.000894745 -0.003526654 0.001814713 0.003254301 0.000630916 -0.002196548 0.003457848 -0.004047799 -0.000026878 0.003008013 0.002287900 -0.001256236 0.000170492 -0.003312472 0.001404125 -0.003966583 -0.001518333 0.001143869 -0.004055969 -0.001552889 -0.000966273 0.004957416 -0.001884139 -0.000169721 -0.005517285 -0.001469545 0.000082898 0.001139133 -0.000344369 0.003921359 0.001041376 -0.000417747 -0.003908480 0.069990509 0.009647480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1102.89263873945 -1102.89267676724 -0.000038027788 -1102.89267643906 0.000000328177 -1102.89267693793 -0.000000498871 -1102.89267697168 -0.000000033750 -1102.89267697983 -0.000000008146 -1102.89267697991 -0.000000000081 -1102.89267697991 0.000000000001 -1102.89267697990 0.000000000005 -1102.89267698 9 1.097530983151e+03 -6.577528964864e+03 2.372808884951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267456 IEndB= 267456 NGot= 402653184 MDV= 402484451 LenX= 402484451 LenY= 402402214 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -18.809834 -18.766594 -14.047433 -14.037354 -14.004909 -14.004413 -10.037276 -10.015599 -10.004535 -9.961971 -9.958695 -9.955359 -9.953832 -9.930898 -9.912364 -9.911212 -9.908036 -9.907841 -9.907554 -9.905801 -9.905107 -9.903254 -9.901109 -9.900022 -9.899709 -1.011593 -0.939371 -0.932515 -0.893031 -0.858411 -0.817627 -0.776669 -0.770356 -0.738206 -0.706181 -0.684829 -0.679303 -0.676826 -0.671063 -0.623069 -0.606311 -0.586144 -0.564841 -0.560617 -0.547782 -0.543127 -0.525374 -0.503530 -0.500655 -0.480559 -0.475798 -0.458253 -0.445072 -0.441466 -0.440837 -0.432713 -0.415333 -0.405287 -0.400126 -0.393182 -0.390748 -0.383942 -0.382536 -0.378840 -0.375301 -0.370989 -0.364031 -0.362635 -0.354619 -0.340483 -0.325604 -0.324510 -0.318825 -0.314262 -0.309292 -0.307237 -0.300537 -0.296256 -0.265346 -0.263394 -0.262075 -0.246418 -0.238360 -0.229200 -0.226311 -0.207491 -0.193661 -0.188264 -0.090881 -0.066835 -0.040261 -0.037774 -0.033482 -0.014849 0.003001 0.047058 0.066130 0.082393 0.087997 0.089623 0.096118 0.098842 0.102731 0.108570 0.112970 0.119595 0.127140 0.132052 0.134056 0.139895 0.142422 0.152291 0.156870 0.158459 0.159027 0.165296 0.170457 0.172914 0.184757 0.186027 0.187724 0.190081 0.195691 0.209538 0.215840 0.223075 0.227524 0.232013 0.235755 0.241565 0.247461 0.258970 0.263182 0.266412 0.269517 0.271948 0.274036 0.278031 0.278800 0.282183 0.283254 0.288254 0.296765 0.304497 0.310205 0.316841 0.318573 0.327108 0.334343 0.336792 0.338852 0.347122 0.348389 0.353463 0.359878 0.364004 0.366876 0.371510 0.372959 0.380373 0.384394 0.384417 0.391262 0.392137 0.396439 0.400302 0.407517 0.411464 0.415382 0.421655 0.425741 0.428171 0.430355 0.438029 0.443960 0.447333 0.450610 0.455428 0.466647 0.477543 0.483964 0.489190 0.498259 0.510397 0.527527 0.544505 0.546639 0.553148 0.566150 0.574426 0.585321 0.597033 0.616883 0.620404 0.622845 0.625606 0.629474 0.631012 0.644292 0.658249 0.669515 0.685426 0.690081 0.700962 0.712341 0.718067 0.737081 0.744713 0.774930 0.790330 0.806856 0.830805 0.832225 0.834156 0.854547 0.861315 0.880685 0.896059 0.908299 0.914573 0.918884 0.922619 0.940564 0.948039 0.959777 0.969380 0.981494 0.991294 1.006395 1.009580 1.027745 1.050484 1.056461 1.061925 1.076220 1.078099 1.079929 1.099076 1.109926 1.129655 1.132425 1.153096 1.174401 1.193693 1.208541 1.242880 1.264572 1.270691 1.292836 1.302133 1.317720 1.353467 1.365085 1.401475 1.435656 1.498496 1.501304 1.519788 1.549726 1.698027 1.760111 22.273969 22.306042 22.358676 22.444912 22.489379 22.544784 22.549020 22.559973 22.563537 22.568894 22.592429 22.621100 22.635359 22.642905 22.675028 22.679874 22.708997 22.774543 22.776841 31.477302 31.517553 31.545227 31.570938 41.514701 41.554772 29.115631 29.117276 22.044246 22.043671 22.044717 22.045646 15.956168 15.957021 15.956004 15.959724 15.956986 15.954154 15.957038 15.952300 15.954785 15.956202 15.955721 15.955738 15.955009 15.955762 15.956170 15.956171 15.954036 15.956531 15.954092 2.462534 1.957910 2.623008 1.954906 1.906491 2.077431 1.557451 1.561095 1.700346 1.589515 1.681440 1.604946 1.610899 1.722646 1.749423 1.693256 1.619701 1.454117 1.524523 1.612662 1.576765 1.667229 1.498280 1.425840 1.384053 1.558973 1.448681 1.579355 1.252861 1.329251 1.536392 1.143900 1.997821 1.361470 1.398688 1.427371 1.445146 1.360509 1.244361 1.426452 1.215157 1.470658 1.386176 1.244200 1.089799 1.195780 1.392731 1.411537 1.151716 1.843076 1.571800 1.379967 1.325167 2.003440 1.482513 2.241669 1.358689 2.373528 1.144897 1.144467 1.921710 1.520488 1.597827 1.896000 1.709403 1.381663 1.412454 1.686966 1.709021 2.019585 2.270478 1.352941 1.258917 1.401317 1.806949 1.488803 1.301780 1.675062 1.839546 1.344506 1.427930 1.283991 1.201928 1.239648 1.332277 1.545489 1.427611 1.674478 1.741028 1.122655 1.826374 1.839918 1.496773 1.198779 1.908586 1.368730 1.885259 1.797661 1.539625 1.389628 1.271423 1.274970 1.365403 1.955641 1.336002 1.396155 1.189672 1.346583 1.442133 1.461541 1.480060 1.432564 1.286180 1.469211 1.484284 1.573659 1.386274 1.574155 1.736735 1.407993 1.266489 1.722669 1.542401 1.794589 1.531215 1.641606 1.848617 1.748365 1.750942 1.755774 1.758969 1.908203 1.678767 1.769883 1.506104 1.738161 1.923484 1.829618 1.778436 2.161252 1.787462 1.789981 2.027414 2.389131 2.304793 2.431503 1.848868 2.087380 2.367391 2.139458 1.741232 2.208679 2.176297 1.827712 1.929280 1.959233 1.809799 2.288846 1.751136 2.458981 2.347661 2.233867 2.725854 2.679171 2.325876 2.107959 2.151969 2.681008 2.915766 2.610651 2.196018 2.506081 2.090985 1.941621 2.143725 2.137262 2.085057 2.104880 2.843450 2.983399 2.578286 2.457060 2.273560 2.649308 2.598106 2.478805 2.753616 2.657055 2.705358 2.588962 2.861432 2.815389 2.607815 2.820922 2.859469 2.900670 2.956684 2.768843 2.855032 2.942036 2.888872 2.771330 2.857950 2.957223 2.839881 2.810624 2.804715 2.735044 2.545062 2.645601 2.856134 2.816928 2.890189 2.887244 2.693851 2.667909 2.750045 2.613511 2.687143 2.782542 3.004798 2.824151 2.770059 2.742822 2.814667 3.072758 2.803170 3.582945 2.926622 3.815532 3.160131 3.676113 3.556384 3.819907 5.048492 5.411687 57.409306 57.409637 57.410319 57.397341 57.404602 57.408169 57.408191 57.405650 57.403572 57.403282 57.399969 57.387285 57.391522 57.393161 57.396745 57.396284 57.388517 57.382077 57.381532 80.070808 80.071458 80.071814 80.070374 105.848274 105.839883 1.097530983151D+03 PT7618S 2018-04-18T04:29:42.000+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 37 38 39 40 41 42 43 O O N N N N 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 -0.280116 -0.292516 -0.492415 -0.420931 -0.151170 -0.076643 0.196753 -0.000287 0.453705 -0.007976 0.445358 -0.358696 -0.457233 -0.329426 0.232812 -0.457852 -0.309989 -0.202964 -0.229139 -0.261090 -0.201428 -0.229367 -0.221397 -0.264075 -0.684231 0.371530 0.332797 0.275954 0.249058 0.296577 0.238067 0.310495 0.230349 0.232570 0.232628 0.230508 0.233530 0.227813 0.227224 0.232869 0.213548 0.232238 0.232559 0.00000 -14.00441 -10.03728 -10.01560 -10.00453 -9.96197 -9.95870 -9.95536 -9.95383 -9.93090 -9.91236 -9.91121 -9.90804 -9.90784 -9.90755 -9.90580 -9.90511 -9.90325 -9.90111 -9.90002 -9.89971 -1.01159 -0.93937 -0.93252 -0.89303 -0.85841 -0.81763 -0.77667 -0.77036 -0.73821 -0.70618 -0.68483 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S 1.13239 0.85929 0.94896 0.90440 0.98296 1.17214 1.26367 0.17896 0.37349 0.46785 1.13249 0.85923 0.96538 0.88048 1.28287 1.04471 1.05858 0.45333 0.23368 0.41759 1.15909 0.83110 0.81926 0.77371 1.03430 0.96168 1.13604 0.21158 0.08921 0.45285 1.15910 0.83115 0.82347 0.74275 0.96839 1.00239 1.16105 0.07982 0.18287 0.45616 1.15959 0.83043 0.87311 0.72875 1.05397 0.99261 0.92952 0.17656 0.05689 0.33176 1.15975 0.83032 0.88538 0.74556 0.92411 1.11322 0.89474 -0.06748 0.28813 0.31530 1.17439 0.81397 0.77289 0.27987 0.90384 0.86924 0.77633 0.03585 -0.00145 0.17559 1.17415 0.81403 0.73714 0.45909 0.87343 0.91161 0.88198 -0.04467 -0.09845 0.27917 1.17439 0.81410 0.76520 0.32511 0.89061 0.85436 0.82535 -0.11729 -0.09780 0.13726 1.17439 0.81427 0.78256 0.25682 0.86695 0.88317 0.79158 0.03474 0.20705 0.18867 1.17439 0.81410 0.76548 0.31545 0.82294 0.93128 0.81738 -0.08071 -0.16015 0.16364 1.17445 0.81397 0.76972 0.54444 0.91651 0.94386 0.71172 0.11626 0.17528 0.19540 1.17435 0.81410 0.74885 0.55942 0.91868 0.90348 0.80163 0.21043 0.07312 0.24254 1.17435 0.81404 0.75420 0.53686 0.88313 0.95604 0.78675 0.06012 0.12504 0.23262 1.17457 0.81380 0.79738 0.24524 0.88591 0.82278 0.74954 0.04238 0.06409 0.17049 1.17435 0.81411 0.74808 0.55067 0.91337 0.91125 0.80098 0.08992 0.18814 0.25391 1.17434 0.81404 0.75371 0.54201 0.95069 0.89980 0.77760 0.07144 0.09707 0.23299 1.17442 0.81415 0.75661 0.51634 0.89722 0.92683 0.77946 0.00696 0.11099 0.21776 1.17442 0.81411 0.75547 0.53227 0.91663 0.90761 0.77860 0.17191 -0.04859 0.22498 1.17440 0.81418 0.75382 0.53109 0.89790 0.92330 0.78578 0.06114 0.10378 0.21293 1.17442 0.81416 0.75693 0.51581 0.92371 0.91121 0.76782 0.06100 0.04844 0.22617 1.17442 0.81411 0.75569 0.53472 0.91429 0.92351 0.76437 -0.04125 0.15185 0.23484 1.17445 0.81420 0.75135 0.60000 0.66877 0.92479 0.97821 0.02375 0.08704 0.19669 1.17440 0.81419 0.75371 0.53036 0.93487 0.89512 0.77767 0.13482 0.01499 0.22930 1.17421 0.81436 0.72594 0.68344 0.90440 0.88035 0.93652 0.17913 0.14437 0.23017 0.46618 0.16073 0.48872 0.17742 0.51257 0.20877 0.51482 0.24492 0.50979 0.19521 0.51544 0.25728 0.50811 0.19028 0.51594 0.25719 0.51576 0.25698 0.51575 0.25573 0.51595 0.25649 0.51557 0.25563 0.51293 0.25679 0.51296 0.25722 0.51563 0.25505 0.50709 0.27937 0.50860 0.26019 0.50859 0.26011 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 42 43 O O N N N N 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 -0.284111 -0.328354 -0.468822 -0.407145 -0.133180 -0.089030 0.199476 0.012526 0.428705 -0.000190 0.436192 -0.361616 -0.446612 -0.323153 0.233819 -0.444778 -0.313688 -0.200730 -0.227418 -0.258313 -0.199674 -0.226558 -0.219255 -0.259435 -0.672892 0.373090 0.333867 0.278660 0.240267 0.295007 0.227280 0.301616 0.226867 0.227255 0.228514 0.227561 0.228796 0.230278 0.229812 0.229324 0.213535 0.231212 0.231293 0.00000 -3.66283762e-01 2.36755935e-01 6.37598587e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9310 0.6018 0.0162 1.1087 -113.7077 -134.3323 -150.9555 -2.6881 -3.6494 -3.5096 19.2908 -1.3338 -17.9570 -2.6881 -3.6494 -3.5096 -66.1967 -31.1869 -21.3748 43.1080 53.7462 -7.3084 -15.7263 6.8211 -3.6465 -5.6389 -8213.3207 -4613.7153 -256.1026 -137.5972 55.6512 160.4794 -69.2811 119.2934 34.9978 -2301.0623 -1765.7567 -949.7216 -22.0588 -36.9259 4.2283 0 -1102.892677 5.567E-9 2.257E-5 14.3422572,-0.9916565,-13.3506007,-1.9985465,-2.713235,-2.6092787 C01 [X(C19H18N4O2)] -0.3662838 0.2367559 0.006376 @ -0.000005576 -0.000065956 0.000005293 -0.000005725 0.000011122 0.000007038 -0.000019776 0.000036544 0.000001356 -0.000026020 0.000053336 0.000054697 -0.000036683 0.000000716 0.000031558 0.000004422 -0.000012742 0.000037037 0.000051972 -0.000014534 0.000041951 -0.000036764 -0.000020808 -0.000017076 0.000020879 -0.000037442 -0.000003016 0.000008869 0.000004922 -0.000159777 0.000026217 -0.000008703 -0.000009621 0.000005206 0.000000440 0.000018381 -0.000015270 0.000017622 0.000011469 0.000004709 -0.000009551 -0.000011410 0.000035748 0.000044378 0.000007167 -0.000024677 0.000008734 -0.000020149 0.000027879 -0.000001874 0.000018923 0.000013083 0.000000930 0.000000562 -0.000002441 0.000016896 -0.000002387 -0.000008428 -0.000014601 0.000005907 0.000009546 -0.000025319 -0.000000858 -0.000032574 -0.000011118 0.000004492 -0.000003180 0.000015531 -0.000004798 0.000014078 0.000024041 -0.000007500 0.000002206 -0.000030245 0.000005993 -0.000026020 0.000002576 -0.000009516 -0.000000218 -0.000008396 0.000005006 0.000008259 0.000003489 -0.000012757 0.000002319 -0.000005464 -0.000002992 -0.000000189 -0.000011630 -0.000001251 0.000003940 -0.000005394 0.000002335 0.000008727 0.000004419 0.000001630 0.000000189 0.000001177 0.000003903 -0.000002735 -0.000003586 0.000004616 -0.000001283 0.000002950 0.000004625 0.000000551 -0.000000957 -0.000002886 0.000003724 0.000003828 -0.000007045 -0.000000009 0.000006610 0.000000360 0.000005447 0.000010538 0.000003410 -0.000002320 0.000000968 -0.000005864 -0.000007685 0.000017178 0.000000282 -0.000000990 0.000000065 -0.000004980 0.000000592 -0.000000690 0.000005889 316.2288999999998 AuxInfo=1/0/N:25,23,20,24,18,19,21,22,13,14,16,17,12,9,11,8,7,15,10,6,3,4,5,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.2,24.1/rA:43OO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s7;s3;s4s5s6;s4;s6s8;s9;s9;s1s2s8;s11;s11;s13;s14;s18s19;s16;s17;s1;s21s22;s23;s3;s4;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000295785 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H18N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2288999999998 0 1 AuxInfo=1/0/N:25,23,20,24,18,19,21,22,13,14,16,17,12,9,11,8,7,15,10,6,3,4,5,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.2,24.1/rA:43OO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s7;s3;s4s5s6;s4;s6s8;s9;s9;s1s2s8;s11;s11;s13;s14;s18s19;s16;s17;s1;s21s22;s23;s3;s4;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17806.inp" -scrdir="/scratch/" chk=000295785-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 000295785 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 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 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| 0.000163 0.000030 0.059254 0.015757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.530576e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2004.2964185032 286 672 286 88 88 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 43 43 43 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 0 0 316.2288999999998 AuxInfo=1/0/N:25,23,20,24,18,19,21,22,13,14,16,17,12,9,11,8,7,15,10,6,3,4,5,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.2,24.1/rA:43OO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s7;s3;s4s5s6;s4;s6s8;s9;s9;s1s2s8;s11;s11;s13;s14;s18s19;s16;s17;s1;s21s22;s23;s3;s4;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329177 0.000000 4.276812 2.688616 0.000000 6.234181 6.419222 4.769979 0.000000 4.841455 4.338915 2.382182 2.389631 0.000000 4.117813 4.873560 4.198492 2.300577 2.459817 0.000000 3.752489 2.971513 1.373513 3.618205 1.371729 2.825263 0.000000 2.388294 2.431531 2.438293 4.115733 2.454867 2.447730 1.454946 0.000000 5.680630 3.898030 1.421589 5.274451 3.005569 5.251683 2.544434 3.817153 0.000000 4.919158 5.046642 3.602003 1.381319 1.359998 1.392911 2.334605 2.737984 4.361125 0.000000 7.469664 7.352063 5.308968 1.418174 3.042580 3.692392 4.407975 5.218684 5.452255 2.558573 0.000000 2.769315 3.708053 3.699619 3.526383 2.781017 1.350363 2.441616 1.421226 4.980383 2.315101 4.846041 0.000000 6.307831 4.191242 2.416339 6.656815 4.374552 6.534101 3.739637 4.815984 1.423293 5.721646 6.788720 6.108794 0.000000 6.686707 5.149998 2.512528 4.855414 2.987511 5.410371 3.145271 4.567939 1.420152 4.268826 4.714737 5.474546 2.454628 0.000000 1.391723 1.277079 2.897753 5.577509 3.799039 3.777903 2.551959 1.463008 4.294179 4.200725 6.666436 2.520578 4.934026 5.344373 0.000000 8.653232 8.706122 6.713892 2.420500 4.426100 4.665511 5.782357 6.491467 6.822317 3.762118 1.423393 5.937639 8.152022 5.977991 7.952734 0.000000 7.775315 7.230554 4.868758 2.502080 3.001004 4.480524 4.300799 5.414078 4.679571 3.142349 1.420142 5.402941 5.900910 3.785706 6.772129 2.456374 0.000000 7.709698 5.574155 3.721147 7.507523 5.383768 7.696008 4.975649 6.155059 2.457900 6.741997 7.403032 7.396970 1.408763 2.833330 6.334861 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5.762089 1.093560 6.990391 6.522312 2.741755 6.743807 6.425937 8.321304 7.933921 8.745470 8.095927 7.833768 3.822681 8.584326 4.155160 4.622303 4.299961 0.000000 5.872841 3.621902 2.612793 7.205741 4.851499 6.761299 3.956713 4.758688 2.183121 6.138173 7.497328 6.135876 1.096908 3.446879 4.564503 8.896094 6.707641 2.176470 3.911923 3.443307 9.522691 7.532293 6.285053 8.920809 7.799978 2.316477 8.081777 6.901669 0.000000 6.574753 5.382333 2.767733 3.906555 2.341330 4.690545 2.902325 4.306427 2.175038 3.467272 3.745045 4.968023 3.441165 1.090038 5.321001 4.981811 2.960500 3.923284 2.181983 3.450526 5.502430 3.779723 7.740276 5.006802 8.974289 3.767811 4.889013 6.039896 4.345123 0.000000 8.698303 9.030369 7.273050 2.626699 4.911788 4.597152 6.205707 6.700462 7.546280 3.989830 2.186556 5.933116 8.917473 6.795526 8.156258 1.097571 3.450526 9.546246 7.613422 8.968937 2.174953 3.912632 10.193762 3.442735 10.751848 8.170854 2.316755 6.602239 9.600964 5.763539 0.000000 7.076979 6.316067 3.879377 2.750900 2.315282 4.253300 3.469784 4.706741 3.649093 2.881686 2.173796 4.941773 4.849739 2.880695 5.976209 3.441818 1.090347 5.350721 3.668482 4.862853 3.924831 2.184661 8.397887 3.452970 9.476014 4.891813 3.748994 6.010444 5.631901 2.193020 4.347633 0.000000 8.325589 6.085926 4.584570 8.562822 6.404075 8.663176 5.895487 6.977896 3.446625 7.761936 8.468095 8.276705 2.168930 3.928906 6.986331 9.750280 7.374109 1.095604 3.436073 2.182147 10.050473 7.781885 8.753276 9.154338 10.273291 4.639232 9.541783 9.152636 2.497843 5.018833 10.621746 6.387795 0.000000 8.835102 7.272129 4.670999 6.050147 4.786597 7.162831 5.243248 6.676238 3.435022 5.877801 5.426925 7.451008 3.911087 2.165726 7.502071 6.377013 4.250548 3.435044 1.096125 2.178751 6.364815 4.243767 9.851390 5.402137 11.192450 5.507127 7.041355 8.521149 5.007981 2.501357 7.334121 3.717230 4.346553 0.000000 9.565492 7.565057 5.357415 8.114133 6.393624 8.838928 6.394688 7.742336 3.939200 7.674288 7.644296 8.817892 3.442657 3.452230 8.176969 8.713241 6.400503 2.183715 2.183744 1.095187 8.714766 6.416959 10.287751 7.653064 11.758874 5.850226 9.131683 9.830088 4.349078 4.355442 9.682890 5.649569 2.519661 2.516309 0.000000 10.819912 10.788567 8.635422 4.588270 6.460566 6.824235 7.831604 8.633074 8.523938 5.917509 3.445790 8.105497 9.769219 7.483366 10.090039 2.168586 3.930112 10.072476 7.887872 9.212833 1.095577 3.436182 12.300442 2.182302 13.001111 9.632293 4.638550 8.894874 10.613492 6.549755 2.494722 5.020352 11.107940 7.316963 9.687165 0.000000 9.570539 8.649394 6.061546 4.659933 4.793706 6.600456 5.906643 7.200087 5.387058 5.235994 3.433024 7.414650 6.279591 4.252557 8.430644 3.911035 2.164510 6.239089 4.201376 5.293856 3.435039 1.096019 10.864522 2.178765 11.973799 7.070033 5.496077 8.469588 7.225332 3.801517 5.008605 2.504188 7.165476 3.671993 5.650148 4.346686 0.000000 2.120249 2.667232 5.209396 8.089813 6.419296 6.073172 5.159845 4.069249 6.440479 6.738503 9.251674 4.740042 6.714793 7.597101 2.706697 10.478651 9.418057 8.040265 8.785574 8.995420 11.691237 10.757339 1.104815 11.827290 2.201118 4.388389 8.344727 4.415694 6.069911 7.692838 10.573632 8.627133 8.454994 9.687801 10.021882 12.626499 11.052987 0.000000 2.120213 2.664615 5.234505 8.056829 6.411103 6.058813 5.165312 4.066001 6.492990 6.718084 9.197201 4.731636 6.687563 7.742367 2.704737 10.457990 9.304779 8.046783 8.936701 9.084919 11.650429 10.634544 1.104831 11.740520 2.200930 4.400858 8.320375 4.410630 5.941075 7.891171 10.593904 8.474881 8.412512 9.887073 10.120201 12.606748 10.892952 1.789564 0.000000 11.201800 10.648072 8.168086 5.353380 6.432271 7.621931 7.731368 8.850325 7.671305 6.403372 3.937530 8.714128 8.691424 6.484283 10.220476 3.442377 3.452619 8.685169 6.487485 7.660673 2.183431 2.184041 12.603867 1.095041 13.545429 9.200874 5.845001 9.674478 9.636106 5.797737 4.347553 4.358297 9.629266 5.776074 7.930296 2.519445 2.516823 12.848577 12.753004 0.000000 3.394312 4.857088 7.395392 9.510460 8.234968 7.275828 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9.014524 10.504653 9.568156 10.699249 11.291357 12.025713 12.817283 12.067559 2.549268 3.115049 13.508620 1.790521 1.790652 0.000000 C19H18N4O2 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 0 0 316.2288999999998 AuxInfo=1/0/N:25,23,20,24,18,19,21,22,13,14,16,17,12,9,11,8,7,15,10,6,3,4,5,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,23.2,24.1/rA:43OO1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s5;s7;s3;s4s5s6;s4;s6s8;s9;s9;s1s2s8;s11;s11;s13;s14;s18s19;s16;s17;s1;s21s22;s23;s3;s4;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2704118 0.1347045 0.0907861 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= 17391 NPrTT= 89832 LenC2= 14208 LenP2D= 43688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 8.07D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 271 271 271 271 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1102.48414952930 -1102.61824720369 -0.134097674383 -1102.73826386590 -0.120016662218 -1101.75583418449 0.982429681410 -1102.79740385867 -1.041569674175 -1102.88587450287 -0.088470644198 -1102.89168281236 -0.005808309492 -1102.89260086095 -0.000918048591 -1102.89268104857 -0.000080187621 -1102.89270789080 -0.000026842227 -1102.89265272612 0.000055164679 -1102.89265972654 -0.000007000427 -1102.89265437051 0.000005356030 -1102.89266105774 -0.000006687224 -1102.89266129046 -0.000000232720 -1102.89266129368 -0.000000003226 -1102.89266129400 -0.000000000313 -1102.89266129407 -0.000000000073 -1102.89266129 18 1.097531090934e+03 -6.577529214881e+03 2.372809044150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267928 IEndB= 267928 NGot= 402653184 MDV= 402483979 LenX= 402483979 LenY= 402401742 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652464 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= 680000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 1.22D+03 2.49D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.86D+02 3.23D+00. 129 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.23D+00 7.63D-02. 129 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.01D-03 1.83D-03. 99 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.80D-07 2.41D-05. 20 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.33D-11 2.95D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 3.09D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 637 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.404 -0.717 321.429 8.735 -15.971 109.098 769.055 -20.755 658.626 29.919 -51.635 177.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6425S 2018-04-18T04:57:03.000+02:00 -18.80984 -18.76660 -14.04744 -14.03735 -14.00491 -14.00441 -10.03728 -10.01560 -10.00454 -9.96197 -9.95869 -9.95536 -9.95383 -9.93090 -9.91236 -9.91121 -9.90803 -9.90783 -9.90755 -9.90580 -9.90510 -9.90325 -9.90110 -9.90002 -9.89971 -1.01159 -0.93937 -0.93252 -0.89303 -0.85841 -0.81763 -0.77667 -0.77035 -0.73821 -0.70618 -0.68483 -0.67930 -0.67682 -0.67106 -0.62307 -0.60631 -0.58614 -0.56484 -0.56062 -0.54778 -0.54313 -0.52537 -0.50353 -0.50065 -0.48056 -0.47580 -0.45825 -0.44507 -0.44147 -0.44084 -0.43271 -0.41533 -0.40529 -0.40012 -0.39318 -0.39075 -0.38394 -0.38254 -0.37884 -0.37530 -0.37099 -0.36403 -0.36263 -0.35462 -0.34048 -0.32560 -0.32451 -0.31882 -0.31426 -0.30929 -0.30724 -0.30054 -0.29625 -0.26535 -0.26339 -0.26208 -0.24642 -0.23836 -0.22920 -0.22631 -0.20749 -0.19366 -0.18826 -0.09088 -0.06683 -0.04026 -0.03777 -0.03348 -0.01485 0.00300 0.04706 0.06613 0.08239 0.08800 0.08962 0.09613 0.09884 0.10273 0.10857 0.11297 0.11959 0.12714 0.13206 0.13406 0.13990 0.14243 0.15229 0.15688 0.15846 0.15903 0.16529 0.17045 0.17291 0.18476 0.18603 0.18774 0.19008 0.19570 0.20953 0.21584 0.22309 0.22753 0.23200 0.23576 0.24156 0.24746 0.25899 0.26320 0.26642 0.26952 0.27196 0.27406 0.27803 0.27881 0.28221 0.28325 0.28829 0.29676 0.30450 0.31022 0.31683 0.31857 0.32711 0.33437 0.33679 0.33888 0.34712 0.34838 0.35345 0.35989 0.36401 0.36688 0.37151 0.37294 0.38038 0.38440 0.38442 0.39127 0.39214 0.39646 0.40030 0.40752 0.41150 0.41540 0.42167 0.42575 0.42816 0.43036 0.43803 0.44396 0.44732 0.45061 0.45542 0.46664 0.47754 0.48397 0.48918 0.49826 0.51039 0.52753 0.54450 0.54664 0.55315 0.56615 0.57442 0.58531 0.59703 0.61687 0.62041 0.62284 0.62560 0.62947 0.63101 0.64431 0.65823 0.66951 0.68541 0.69005 0.70097 0.71234 0.71806 0.73708 0.74470 0.77494 0.79034 0.80687 0.83080 0.83222 0.83414 0.85455 0.86131 0.88069 0.89605 0.90829 0.91457 0.91888 0.92262 0.94057 0.94805 0.95978 0.96938 0.98149 0.99130 1.00642 1.00957 1.02774 1.05049 1.05647 1.06193 1.07622 1.07810 1.07993 1.09910 1.10995 1.12967 1.13243 1.15308 1.17440 1.19370 1.20853 1.24288 1.26457 1.27068 1.29283 1.30213 1.31771 1.35347 1.36512 1.40147 1.43565 1.49849 1.50131 1.51980 1.54973 1.69803 1.76010 22.27397 22.30605 22.35867 22.44491 22.48938 22.54479 22.54902 22.55998 22.56354 22.56889 22.59243 22.62110 22.63536 22.64291 22.67503 22.67988 22.70899 22.77455 22.77685 31.47730 31.51755 31.54523 31.57094 41.51470 41.55477 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 42 43 O O N N N N 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 -0.284095 -0.328331 -0.468812 -0.407220 -0.133293 -0.089053 0.199343 0.012532 0.428712 0.000109 0.436312 -0.361656 -0.446638 -0.323092 0.233777 -0.444796 -0.313697 -0.200733 -0.227408 -0.258329 -0.199660 -0.226607 -0.219264 -0.259444 -0.672893 0.373090 0.333881 0.278690 0.240260 0.294979 0.227287 0.301573 0.226865 0.227264 0.228522 0.227551 0.228816 0.230283 0.229810 0.229328 0.213538 0.231210 0.231290 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 24 25 O O N N N N C C C C C C C C C C C C C C C C C C C -0.284095 -0.328331 -0.095722 -0.073340 -0.133293 -0.089053 0.199343 0.012532 0.428712 0.000109 0.436312 -0.082967 -0.206379 -0.028113 0.233777 -0.217510 -0.012124 0.026132 -0.000143 -0.029807 0.027891 0.002210 0.240829 -0.030116 0.003146 0.00000 -3.74684033e-01 -2.23135335e-01 -3.57796945e-04 4.24403746e+02 -7.16996074e-01 3.21429231e+02 8.73497409e+00 -1.59710597e+01 1.09097636e+02 -5.4757 -3.6373 -0.0007 -0.0005 0.0001 5.3733 24.2847 26.8576 33.6097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2766 26.8449 33.5884 40.6844 56.2767 72.9194 81.0156 93.5285 112.0596 115.3649 125.1895 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