Gaussian 09 GINC-KIMIK2076 CBGUSER 000232252 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.18399999999986 0 1 AuxInfo=1/0/N:10,19,17,18,12,15,16,11,9,8,7,6,14,5,4,13,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,16.3/rA:45ONNCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s4;s8;s9;s11;s1s12;s13;s13;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21976.inp" -scrdir="/scratch/" chk=000232252.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 000232252 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 14 42 4 6 8 5 7 9 5 10 20 21 22 7 23 24 25 26 11 27 28 12 29 30 31 32 33 13 34 35 14 36 37 15 16 38 39 17 40 18 41 19 43 19 44 45 1.4445 0.9737 1.5093 1.5021 1.5002 1.4992 1.4991 1.5006 1.553 1.5346 1.1217 1.1114 1.1102 1.5394 1.1113 1.1129 1.1113 1.1119 1.5417 1.114 1.1108 1.5355 1.1112 1.1127 1.0941 1.0978 1.0977 1.5028 1.1109 1.1083 1.5279 1.1101 1.1098 1.4038 1.4036 1.1028 1.1049 1.3972 1.0877 1.3972 1.0881 1.3985 1.0887 1.3985 1.0886 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 14 4 4 6 5 5 7 2 2 2 5 5 10 3 3 3 4 4 21 2 2 2 7 7 23 3 3 3 6 6 25 2 2 2 11 11 27 3 3 3 12 12 29 4 4 4 31 31 32 8 8 8 13 13 34 9 9 9 14 14 36 11 11 15 1 1 1 12 12 38 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 42 6 8 8 7 9 9 5 10 20 10 20 20 4 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 16 16 12 38 39 38 39 39 17 40 40 18 41 41 19 43 43 19 44 44 18 45 45 110.2165 109.6834 112.4974 109.8489 109.0079 110.5535 111.4102 108.645 110.4634 111.2118 108.5242 108.5689 109.363 109.566 112.9199 108.3739 109.5772 108.8169 107.4855 110.1113 108.1027 112.5897 109.148 109.4724 107.3192 108.734 108.5434 112.9654 109.3469 109.8584 107.3309 108.608 109.6989 113.2618 108.8627 110.1538 106.166 109.0274 113.1141 108.1937 110.3708 109.3348 106.7042 111.3816 111.2437 111.5639 108.073 107.5416 106.8216 110.465 109.1884 110.3234 111.2011 110.8606 104.6521 111.2831 110.2331 111.2027 110.193 109.0964 104.6285 120.2698 120.2617 119.4673 104.2623 109.5112 107.8417 112.4849 112.5722 109.8973 120.1511 119.9808 119.8681 120.1563 119.9278 119.9159 120.2398 119.8356 119.9245 120.238 119.8355 119.9266 119.7472 120.1245 120.1283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 42 42 42 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 2 2 2 10 10 10 20 20 20 2 2 2 5 5 5 20 20 20 2 2 2 23 23 23 24 24 24 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 8 8 34 34 35 35 9 9 9 36 36 36 37 37 37 11 11 16 16 11 11 15 15 13 13 40 40 13 13 41 41 15 15 43 43 16 16 44 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 12 38 39 5 10 20 5 10 20 7 23 24 7 23 24 11 27 28 11 27 28 4 21 22 4 21 22 6 25 26 6 25 26 12 29 30 12 29 30 3 21 22 3 21 22 3 21 22 31 32 33 31 32 33 31 32 33 3 25 26 3 25 26 3 25 26 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 16 15 16 15 16 1 38 39 1 38 39 1 38 39 17 40 17 40 18 41 18 41 19 43 19 43 19 44 19 44 18 45 18 45 17 45 17 45 -165.1491 -44.5709 74.9909 58.7691 177.7026 -60.6676 -178.6513 -59.7177 61.912 -59.6716 -178.8284 62.7973 176.1903 57.0335 -61.3408 154.9348 36.0608 -82.3509 -82.5787 158.5473 40.1356 61.9158 -60.5212 -179.4803 -175.298 62.265 -56.6941 -61.4113 179.7245 60.817 176.3177 57.4534 -61.454 163.4905 -73.3107 44.6747 -75.1341 48.0647 166.05 -60.2361 64.1709 -178.5651 179.6189 -55.9741 61.2899 60.84 -174.753 -57.4889 -175.1357 -54.4948 64.6811 -56.1288 64.5121 -176.312 62.1481 -177.2111 -58.0351 60.5479 178.9066 -63.5453 179.0648 -62.5765 54.9716 -63.7405 54.6182 172.1663 -174.3809 -51.7936 62.6944 -54.9821 67.6052 -177.9068 61.0453 -176.3674 -61.8794 -171.5623 -48.9882 66.5866 63.6173 -173.8086 -58.2339 -53.4618 69.1124 -175.3129 -87.5961 91.9951 151.0016 -29.4072 35.015 -145.3938 -167.8185 73.615 -51.2014 69.5843 -48.9822 -173.7987 -44.7522 -163.3187 71.8649 179.7698 -0.2696 0.1753 -179.864 -179.785 0.2922 -0.1905 179.8867 -0.0663 179.9053 179.973 -0.0554 0.0968 -179.8661 -179.9804 0.0567 -0.0288 179.9287 179.9996 -0.0429 0.0136 -179.9439 179.9764 0.0189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 11488 LenP2D= 36033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.05D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00165 0.00193 0.00304 0.00334 0.00397 0.00446 0.00515 0.00660 0.00743 0.00808 0.01375 0.01516 0.02047 0.02077 0.02086 0.02105 0.02109 0.02114 0.02117 0.02119 0.02243 0.02566 0.03621 0.03753 0.04145 0.04228 0.04324 0.04540 0.04580 0.04819 0.04838 0.05326 0.05361 0.05391 0.05412 0.05439 0.05445 0.05644 0.05676 0.06073 0.06142 0.06268 0.08166 0.08273 0.08889 0.09017 0.09125 0.09222 0.09265 0.09388 0.09539 0.10964 0.11156 0.12170 0.12751 0.12791 0.12867 0.13517 0.14096 0.15446 0.15807 0.15986 0.15999 0.15999 0.16002 0.16005 0.16007 0.16040 0.16624 0.17007 0.18167 0.19589 0.20499 0.21850 0.21905 0.22005 0.22016 0.22679 0.23468 0.24260 0.24693 0.25199 0.26504 0.27560 0.28194 0.28611 0.29059 0.29684 0.30096 0.30511 0.31462 0.31910 0.32188 0.32292 0.32319 0.32346 0.32415 0.32422 0.32467 0.32481 0.32498 0.32557 0.32586 0.32592 0.32730 0.32786 0.33132 0.33183 0.33430 0.33808 0.33944 0.33980 0.34141 0.34439 0.34970 0.35001 0.35050 0.35092 0.35148 0.36381 0.41576 0.41646 0.42862 0.45141 0.45810 0.45849 0.47391 0.52573 RFO step: Lambda=-1.70429923D-08. 1 2 3 0.00196651 0.00000229 0.00000000 0.00000135 0.00000005 0.00000005 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 R46 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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.78489 1.87152 2.83342 2.81168 2.80721 2.79960 2.79882 2.80252 2.92151 2.91583 2.11842 2.12006 2.09101 2.89867 2.08639 2.11679 2.08667 2.11808 2.93747 2.08364 2.11873 2.91588 2.12290 2.09568 2.08907 2.08889 2.08473 2.87516 2.09002 2.08926 2.89329 2.08830 2.08939 2.68160 2.68246 2.10219 2.10316 2.67114 2.07384 2.67027 2.07404 2.67225 2.07146 2.67326 2.07148 2.07091 1.91026 1.92028 1.98132 1.94598 1.91244 1.95036 1.98077 1.90232 1.95957 1.92091 1.90223 1.87008 1.90648 1.95960 1.94964 1.88943 1.88426 1.89415 1.88471 1.94785 1.90153 1.93853 1.89356 1.89699 1.88378 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0.00005 0.00007 0.00005 0.00007 -0.00023 -0.00023 -0.00009 -0.00024 -0.00024 -0.00010 -0.00030 -0.00030 -0.00016 0.00088 0.00078 0.00084 0.00086 0.00077 0.00082 0.00093 0.00084 0.00089 0.00004 0.00000 0.00007 0.00003 -0.00001 0.00006 0.00003 0.00000 0.00006 -0.00009 -0.00002 -0.00014 -0.00013 -0.00006 -0.00017 -0.00015 -0.00008 -0.00019 0.00088 0.00091 0.00087 0.00093 0.00096 0.00091 0.00084 0.00087 0.00082 -0.00165 -0.00154 -0.00168 -0.00157 -0.00159 -0.00148 0.00066 0.00067 0.00074 0.00063 0.00063 0.00070 0.00071 0.00072 0.00079 0.00011 0.00017 0.00000 0.00007 -0.00013 -0.00012 -0.00003 -0.00001 0.00003 0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00004 0.00003 -0.00008 -0.00003 -0.00009 0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 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-0.00059 -0.00037 -0.00039 -0.00040 0.00010 0.00009 0.00015 -0.00013 -0.00014 -0.00008 -0.00015 -0.00011 -0.00011 0.00011 0.00015 0.00016 0.00058 0.00056 0.00056 0.00036 0.00034 0.00034 0.00009 0.00008 0.00010 0.00010 0.00009 0.00011 0.00007 0.00006 0.00008 -0.00011 -0.00012 -0.00008 -0.00011 -0.00012 -0.00008 -0.00006 -0.00007 -0.00003 0.00009 0.00000 0.00007 0.00015 0.00007 0.00013 0.00012 0.00004 0.00010 -0.00011 -0.00012 -0.00011 -0.00006 -0.00006 -0.00005 -0.00009 -0.00009 -0.00008 0.00038 0.00040 0.00045 0.00041 0.00044 0.00048 0.00034 0.00037 0.00042 -0.00102 -0.00101 -0.00101 -0.00100 -0.00104 -0.00103 0.00033 0.00033 0.00031 0.00038 0.00038 0.00036 0.00026 0.00026 0.00025 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00005 0.00000 0.00005 0.00002 -0.00003 0.00006 0.00003 0.00007 -0.00001 0.00000 -0.00003 -0.00005 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00000 -0.00002 -0.00002 -0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00006 -0.00005 0.00026 0.00013 0.00001 -0.00012 -0.00017 -0.00010 -0.00005 -0.00004 0.00019 0.00002 -0.00001 -0.00006 0.00000 -0.00013 0.00004 0.00009 0.00007 -0.00007 0.00006 0.00001 0.00002 0.00001 -0.00004 -0.00009 -0.00011 0.00004 0.00009 -0.00001 0.00007 -0.00013 0.00006 0.00010 0.00004 0.00000 -0.00006 -0.00008 -0.00003 -0.00007 0.00003 0.00010 0.00007 0.00000 0.00007 -0.00005 -0.00012 0.00003 0.00006 0.00018 -0.00009 -0.00003 0.00001 -0.00005 -0.00003 0.00003 -0.00006 0.00002 0.00007 -0.00007 0.00003 0.00010 -0.00008 -0.00002 0.00004 -0.00002 0.00004 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00048 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0.00002 0.00002 0.00000 0.00000 2.78483 1.87152 2.83347 2.81170 2.80718 2.79966 2.79885 2.80260 2.92150 2.91583 2.11839 2.12002 2.09101 2.89868 2.08639 2.11677 2.08667 2.11807 2.93751 2.08364 2.11871 2.91586 2.12285 2.09568 2.08907 2.08890 2.08474 2.87515 2.09003 2.08926 2.89334 2.08830 2.08939 2.68157 2.68251 2.10220 2.10318 2.67117 2.07384 2.67025 2.07406 2.67224 2.07146 2.67328 2.07149 2.07091 1.91032 1.92022 1.98158 1.94611 1.91245 1.95025 1.98060 1.90222 1.95952 1.92087 1.90242 1.87010 1.90647 1.95954 1.94964 1.88930 1.88430 1.89424 1.88478 1.94778 1.90159 1.93855 1.89358 1.89700 1.88374 1.92144 1.90981 1.94305 1.89856 1.90301 1.88714 1.97210 1.89357 1.95223 1.87194 1.90305 1.86621 1.97328 1.94519 1.86804 1.90976 1.90079 1.86257 1.91632 1.92282 1.96746 1.89134 1.86843 1.89527 1.94149 1.87521 1.92342 1.93618 1.91185 1.87432 1.95139 1.90419 1.94047 1.90929 1.88029 1.87651 2.11069 2.10702 2.06487 1.86316 1.93343 1.93159 1.92233 1.92350 1.89016 2.11144 2.08236 2.08937 2.11138 2.08131 2.09046 2.09661 2.09275 2.09382 2.09663 2.09261 2.09393 2.08544 2.09898 2.09875 -3.11670 -1.02368 1.07309 0.97937 3.08886 -1.06672 -3.10906 -0.99957 1.12804 -1.01099 -3.10156 1.10886 3.05744 0.96686 -1.10590 2.89889 0.82552 -1.22880 -1.20338 3.00644 0.95212 1.01752 -1.10216 3.10811 -3.05503 1.10847 -0.96444 -0.99979 -3.08549 1.11273 3.09006 1.00436 -1.08061 2.94745 -1.17589 0.85452 -1.16268 0.99715 3.02757 -1.00467 1.15200 -3.09238 3.13441 -0.99210 1.04670 1.07336 -3.05315 -1.01434 -2.91154 -0.82983 1.29026 -0.80216 1.27954 -2.88355 1.23586 -2.96562 -0.84553 1.01887 3.11141 -1.11745 3.11417 -1.07648 0.97785 -1.12489 0.96764 3.02197 -2.99976 -0.87750 1.15943 -0.91388 1.20837 -3.03788 1.10103 -3.05990 -1.02296 -2.97295 -0.85874 1.20791 1.13104 -3.03793 -0.97128 -0.89888 1.21533 -3.00120 -1.57918 1.52428 2.61769 -0.56204 0.55154 -2.62819 -3.08523 1.09781 -0.98663 1.08671 -1.01344 -3.09788 -0.94813 -3.04828 1.15047 3.10443 -0.04407 0.00007 3.13476 -3.10514 0.04472 -0.00070 -3.13403 -0.00026 3.13767 -3.13492 0.00301 0.00152 -3.13487 3.13480 -0.00159 0.00107 3.13799 -3.13686 0.00006 -0.00169 -3.13861 3.13470 -0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.009301 0.001966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.417640e-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 R45 R46 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 14 42 4 6 8 5 7 9 5 10 20 21 22 7 23 24 25 26 11 27 28 12 29 30 31 32 33 13 34 35 14 36 37 15 16 38 39 17 40 18 41 19 43 19 44 45 1.4737 0.9904 1.4994 1.4879 1.4855 1.4815 1.4811 1.483 1.546 1.543 1.121 1.1219 1.1065 1.5339 1.1041 1.1202 1.1042 1.1208 1.5544 1.1026 1.1212 1.543 1.1234 1.109 1.1055 1.1054 1.1032 1.5215 1.106 1.1056 1.5311 1.1051 1.1057 1.419 1.4195 1.1124 1.1129 1.4135 1.0974 1.413 1.0975 1.4141 1.0962 1.4146 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 14 4 4 6 5 5 7 2 2 2 5 5 10 3 3 3 4 4 21 2 2 2 7 7 23 3 3 3 6 6 25 2 2 2 11 11 27 3 3 3 12 12 29 4 4 4 31 31 32 8 8 8 13 13 34 9 9 9 14 14 36 11 11 15 1 1 1 12 12 38 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 42 6 8 8 7 9 9 5 10 20 10 20 20 4 21 22 21 22 22 7 23 24 23 24 24 6 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 16 16 12 38 39 38 39 39 17 40 40 18 41 41 19 43 43 19 44 44 18 45 45 109.4497 110.0238 113.5211 111.4963 109.5749 111.7476 113.4896 108.9947 112.2752 110.0602 108.9899 107.1476 109.2333 112.2771 111.7061 108.2562 107.9599 108.5268 107.986 111.6034 108.9498 111.0697 108.4929 108.6897 107.9326 110.095 109.4304 111.3258 108.7744 109.0348 108.1216 113.0006 108.4902 111.8487 107.2519 109.0368 106.9294 113.0655 111.4532 107.0351 109.4193 108.9015 106.7135 109.7967 110.1654 112.7298 108.3725 107.0515 108.5876 111.2288 107.4468 110.2054 110.9342 109.5437 107.3923 111.8049 109.1053 111.1801 109.3905 107.7365 107.5146 120.928 120.7275 118.3093 106.7488 110.7781 110.6698 110.1421 110.2095 108.2998 120.9758 119.3108 119.7122 120.9725 119.2502 119.7756 120.1267 119.9064 119.9666 120.1281 119.8976 119.9737 119.4876 120.2619 120.2499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 42 42 42 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 2 2 2 10 10 10 20 20 20 2 2 2 5 5 5 20 20 20 2 2 2 23 23 23 24 24 24 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 8 8 34 34 35 35 9 9 9 36 36 36 37 37 37 11 11 16 16 11 11 15 15 13 13 40 40 13 13 41 41 15 15 43 43 16 16 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 12 38 39 5 10 20 5 10 20 7 23 24 7 23 24 11 27 28 11 27 28 4 21 22 4 21 22 6 25 26 6 25 26 12 29 30 12 29 30 3 21 22 3 21 22 3 21 22 31 32 33 31 32 33 31 32 33 3 25 26 3 25 26 3 25 26 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 15 16 15 16 15 16 1 38 39 1 38 39 1 38 39 17 40 17 40 18 41 18 41 19 43 19 43 19 44 19 44 18 45 18 45 17 45 17 -178.5459 -58.625 61.5128 56.1005 176.9574 -61.135 -178.1684 -57.3116 64.596 -57.9112 -177.6908 63.5491 175.2155 55.4359 -63.3242 166.1612 47.3664 -70.3366 -68.895 172.3102 54.6072 58.2942 -63.1541 178.0769 -175.0293 63.5224 -55.2465 -57.2795 -176.7816 63.7608 177.0364 57.5342 -61.9233 168.8403 -67.4074 48.925 -66.6414 57.1109 173.4434 -57.5557 66.0133 -177.1808 179.5961 -56.8349 59.971 61.5122 -174.9188 -58.1129 -166.8628 -47.5841 73.883 -46.0031 73.2756 -165.2574 70.7598 -169.9615 -48.4944 58.3697 178.2701 -64.0329 178.4184 -61.6812 56.0158 -64.4603 55.4401 173.1371 -171.8616 -50.2693 66.4448 -52.351 69.2413 -174.0446 63.0978 -175.3099 -58.5958 -170.4097 -49.2776 69.1326 64.7273 -174.1407 -55.7305 -51.5696 69.5624 -172.0274 -90.3272 87.481 150.1362 -32.0556 31.7509 -150.441 -176.8271 62.843 -56.5898 62.2063 -58.1236 -177.5564 -54.3799 -174.7098 65.8575 177.8645 -2.5351 0.0045 179.6049 -177.9042 2.568 -0.0398 -179.5676 -0.0164 179.7742 -179.6152 0.1754 0.0871 -179.6159 179.6123 -0.0906 0.0626 179.7953 -179.7278 0.0048 -0.0975 -179.8302 179.6052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 236.18399999999986 AuxInfo=1/0/N:10,19,17,18,12,15,16,11,9,8,7,6,14,5,4,13,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,16.3/rA:45ONNCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s4;s8;s9;s11;s1s12;s13;s13;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.553250 0.000000 4.817509 2.911045 0.000000 7.277933 1.509302 2.493725 0.000000 6.112622 2.487667 1.499168 1.552987 0.000000 6.528471 1.502080 2.469737 2.462002 2.883790 0.000000 5.227132 2.493252 1.499109 2.912906 2.441064 1.539438 0.000000 8.854385 1.500155 4.306533 2.502240 3.849608 2.457014 3.821872 0.000000 3.725870 4.317730 1.500628 3.833611 2.465571 3.821084 2.478228 5.763214 0.000000 8.571133 2.500493 3.832532 1.534590 2.506201 3.826537 4.302832 2.973538 4.970166 0.000000 9.622383 2.470522 5.278606 3.791263 4.912990 3.139819 4.433797 1.541748 6.635359 4.123916 0.000000 2.347032 5.268818 2.472263 4.936845 3.791245 4.392726 3.083857 6.609603 1.535501 6.237925 7.461383 0.000000 11.008666 3.803837 6.660154 4.942917 6.230751 4.485244 5.873856 2.501095 8.063655 5.029243 1.502781 8.856711 0.000000 1.444514 6.691926 3.832497 6.259256 4.954795 5.885409 4.500896 8.076926 2.528908 7.434477 8.908509 1.527896 10.329078 0.000000 11.397117 4.651572 7.332529 5.807538 7.115984 4.995250 6.470992 3.311896 8.761857 6.092060 2.521027 9.359551 1.403751 10.867861 0.000000 12.059959 4.606603 7.517132 5.534328 6.845219 5.566831 6.867099 3.352044 8.892192 5.224097 2.520821 9.835961 1.403630 11.270479 2.424711 0.000000 12.747712 5.951762 8.666324 7.005163 8.383544 6.364728 7.854557 4.536893 10.114031 7.127373 3.804949 10.713613 2.427576 12.228152 1.397239 2.796079 0.000000 13.342368 5.916844 8.822796 6.781032 8.155601 6.821579 8.183280 4.566327 10.226964 6.403252 3.804825 11.131364 2.427528 12.586598 2.796124 1.397232 2.419223 0.000000 13.661990 6.492835 9.338477 7.433253 8.847943 7.165771 8.619658 5.055883 10.783237 7.266171 4.309424 11.532948 2.806651 13.029520 2.424124 2.424091 1.398527 1.398521 0.000000 7.224411 2.182019 2.735180 1.121670 2.186170 2.739774 3.321022 2.801002 4.097007 2.180484 4.277459 4.955409 5.264560 6.306208 5.919808 5.938107 7.056179 7.071668 7.571165 0.000000 6.490480 2.763109 2.186403 2.191698 1.111364 3.315698 2.736122 4.150506 2.780148 2.707540 4.942692 4.250923 6.309141 5.268530 7.332461 6.808734 8.605617 8.165074 8.976385 3.107178 0.000000 6.174152 3.447275 2.128241 2.180966 1.110226 3.881476 3.401333 4.669066 2.665301 2.739699 5.855128 3.966104 7.087403 4.925203 7.972437 7.610922 9.185317 8.874202 9.593451 2.485738 1.791423 0.000000 7.060939 2.128078 3.433451 3.418585 3.877725 1.111342 2.174234 2.653120 4.640330 4.622673 2.771196 5.091282 4.084898 6.549921 4.476316 5.280188 5.868728 6.501335 6.752807 3.755514 4.116499 4.924824 0.000000 6.457989 2.186097 2.742167 2.771974 3.329648 1.112888 2.179588 2.757626 4.110471 4.202513 3.675679 4.415865 4.805054 5.943711 5.073973 5.956886 6.377002 7.098215 7.282206 2.577985 4.029566 4.138507 1.791641 0.000000 4.553632 3.452900 2.131186 3.910621 3.403724 2.176783 1.111304 4.626764 2.690660 5.360197 5.146075 2.705120 6.533944 4.105024 6.949734 7.642169 8.330519 8.915108 9.222047 4.125117 3.751651 4.237256 2.519964 2.473506 0.000000 5.616735 2.773330 2.187293 3.347426 2.739394 2.183800 1.111861 4.128268 2.790504 4.495432 4.446393 3.598280 5.943449 4.818968 6.679941 6.836521 8.068903 8.198714 8.744539 4.030172 2.564312 3.751388 2.478193 3.099021 1.790919 0.000000 9.547348 2.148953 4.836987 2.588044 4.068600 3.397892 4.621565 1.113971 6.267062 2.466973 2.174495 7.245116 2.698528 8.665652 3.661565 3.097331 4.666847 4.239797 4.909259 2.870753 4.338562 4.706610 3.731597 3.646111 5.519590 4.890197 0.000000 8.856517 2.191035 4.567157 2.989859 4.353744 2.613415 4.106270 1.110824 6.062149 3.662503 2.188846 6.697721 2.765891 8.206755 3.101356 3.795700 4.276206 4.802642 5.004208 2.870820 4.868394 5.097104 2.795567 2.458338 4.724011 4.641451 1.778739 0.000000 4.012929 4.587413 2.189938 4.298362 2.873705 4.158583 2.693798 6.080942 1.111195 5.300348 6.745589 2.186408 8.225083 2.815845 9.008565 9.002708 10.380612 10.375582 11.003816 4.794824 2.746242 3.214034 4.811794 4.684726 2.936852 2.545515 6.603750 6.528025 0.000000 4.076731 4.836533 2.128983 4.020905 2.571989 4.592833 3.415558 6.249814 1.112666 4.933916 7.256152 2.174193 8.639725 2.719102 9.399917 9.362301 10.714401 10.681583 11.302475 4.213925 2.923519 2.289553 5.515528 4.811039 3.746907 3.720438 6.585442 6.566206 1.784246 0.000000 8.618717 3.459164 4.120681 2.185492 2.724668 4.637091 4.906111 3.998473 5.059369 1.094131 5.210510 6.348658 6.068146 7.410200 7.098117 6.194304 8.083770 7.305011 8.178979 2.542679 2.996755 2.496098 5.535993 4.903787 5.926171 5.146835 3.442428 4.564289 5.459438 4.779999 0.000000 8.872405 2.723540 4.170844 2.186557 2.793365 4.114731 4.461700 3.272640 5.174927 1.097820 4.063407 6.554437 5.024195 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3.443040 5.934057 6.346798 7.316428 5.297418 6.087535 7.524518 6.520825 2.948730 4.140591 8.588098 9.079487 5.965366 4.481983 4.543952 2.512846 3.736757 9.825511 9.553041 11.416811 11.109623 4.340316 0.000000 0.990365 8.602382 5.787108 8.259647 6.976537 7.646126 6.274809 9.953075 4.552876 9.463748 10.679728 3.285962 12.134677 2.030904 12.647511 13.127649 14.028472 14.463661 14.885999 8.235453 7.277303 6.934307 8.163832 7.630870 5.682232 6.555465 10.639194 10.039059 4.783087 4.696672 9.325572 9.787549 10.359633 10.679670 10.268871 3.566308 3.500845 2.402942 2.419212 12.050789 12.931886 0.000000 13.522042 6.836775 9.430958 7.809465 9.208888 7.128763 8.644793 5.431456 10.883159 8.032405 4.735792 11.435493 3.454487 12.964909 2.178218 3.916117 1.096170 3.438241 2.179399 7.693556 9.543491 9.953272 6.680000 6.954930 9.002313 8.981139 5.591941 5.011555 11.253081 11.444409 9.021055 8.191576 7.340392 5.559363 4.792099 11.148111 11.174602 13.370840 13.363217 2.503974 5.013626 14.507712 0.000000 14.331636 6.685031 9.597764 7.468355 8.811224 7.689187 8.994916 5.400438 10.954987 6.943615 4.733270 11.986401 3.454472 13.399671 3.916053 2.177719 3.438210 1.096180 2.179961 7.831920 8.720759 9.487460 7.409249 8.029978 9.757914 8.929373 4.856284 5.735026 11.014823 11.372605 7.868564 6.624320 6.249194 4.813823 5.542761 12.006666 11.857579 13.718682 13.519530 5.013452 2.504479 15.249340 4.346326 0.000000 14.988781 7.631419 10.485802 8.490228 9.939283 8.329075 9.800569 6.175827 11.931614 8.266625 5.470419 12.741736 3.949487 14.237575 3.444569 3.444483 2.182327 2.182676 1.095878 8.571492 10.082246 10.629022 7.958353 8.383831 10.374905 9.950630 5.913655 6.080634 12.166383 12.403580 9.217407 8.217947 7.468709 5.965716 5.944454 12.580587 12.556528 14.584623 14.514180 4.348307 4.348961 15.952716 2.513901 2.514357 0.000000 1.0905292 0.1058873 0.0994360 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= 226 226 226 227 227 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 11433 LenP2D= 35829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.13D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 227 227 227 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -808.518353154590 -808.633790747250 -0.115437592661 -808.868670548342 -0.234879801092 -808.874268307549 -0.005597759207 -808.880227804343 -0.005959496793 -808.880290677743 -0.000062873401 -808.880302705179 -0.000012027435 -808.880220093951 0.000082611228 -808.880222983375 -0.000002889424 -808.880222502046 0.000000481329 -808.880223164647 -0.000000662601 -808.880223175327 -0.000000010679 -808.880223175754 -0.000000000427 -808.880223175819 -0.000000000065 -808.880223175808 0.000000000011 -808.880223176 15 8.050457920557e+02 -4.664299060044e+03 1.659084431689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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. 5.99831778e-01 6.65640304e-01 -8.73688079e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000120868 -0.020321171 0.006956433 0.002251436 -0.001069655 0.017686983 0.002723057 0.009697948 -0.017464592 0.002055003 0.003467822 -0.009195115 -0.001730566 -0.008286074 0.014558567 -0.001423992 0.000836394 -0.012299307 0.001311279 -0.003648056 0.012771116 0.005422358 0.007084353 -0.010721903 -0.006446818 -0.002863748 0.014933667 -0.004551981 -0.000243325 0.000536706 0.001935928 -0.001014591 -0.007001514 0.001384752 0.003626834 -0.000508732 0.007845768 -0.004087294 -0.007347073 -0.003801603 -0.006681442 -0.000504250 0.001206821 -0.002268712 0.002099504 0.000680326 0.003451334 -0.001285666 -0.003637100 -0.008282474 0.006615966 -0.006487985 0.008698476 -0.002268618 -0.009422557 -0.000179196 0.002707512 0.001470416 -0.000979033 -0.002497103 -0.002047451 -0.001097038 -0.004293954 -0.000812533 -0.002423194 0.000101583 0.002174720 0.002331949 0.001151831 0.000654176 0.002038772 0.002998936 -0.002846692 0.003151324 0.000247068 -0.000433071 0.003571083 -0.002936007 0.001953223 -0.008079106 -0.003576056 0.001848702 -0.002854682 0.002613262 -0.001721323 -0.000449504 -0.004754463 -0.002390236 -0.002067937 0.000207833 0.004676082 0.004327503 0.003717859 0.000922890 -0.000981863 -0.005523690 -0.001957288 0.003350206 0.003188565 0.000237276 0.001986529 0.005366277 -0.000683509 -0.000050647 0.003279769 0.001581552 0.003967941 -0.002980218 0.004377314 0.002854551 -0.003243585 -0.002659736 0.008372002 0.000897502 -0.004000313 0.007282403 -0.004547544 0.004279493 -0.004616298 0.000605982 0.002706902 0.003876175 -0.003756658 0.014793188 -0.001037355 0.000606933 -0.002176420 -0.003948873 0.002757182 -0.003472542 0.003745555 -0.001372222 -0.005668080 -0.000187888 0.001471233 0.020321171 0.005469342 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.890169295680 -808.890223606430 -0.000054310750 -808.890223583670 0.000000022760 -808.890223766248 -0.000000182578 -808.890223797062 -0.000000030814 -808.890223801531 -0.000000004469 -808.890223801596 -0.000000000065 -808.890223801613 -0.000000000017 -808.890223802 8 8.046419192057e+02 -4.645678635856e+03 1.649911350521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.754856 -13.982900 -13.982732 -9.942106 -9.921910 -9.916973 -9.912995 -9.910497 -9.910491 -9.910100 -9.909991 -9.902450 -9.902372 -9.901295 -9.899748 -9.899673 -9.893363 -9.886332 -9.881694 -0.919396 -0.852260 -0.816296 -0.772610 -0.712156 -0.698853 -0.697909 -0.668892 -0.657107 -0.626057 -0.614321 -0.579641 -0.553377 -0.541139 -0.540368 -0.513727 -0.512149 -0.483964 -0.455019 -0.452632 -0.436700 -0.429394 -0.417372 -0.411923 -0.406224 -0.402214 -0.395483 -0.385182 -0.381766 -0.369925 -0.365679 -0.351625 -0.347931 -0.340282 -0.336394 -0.330632 -0.326857 -0.323623 -0.313745 -0.304222 -0.302477 -0.295881 -0.292306 -0.290538 -0.285105 -0.278410 -0.272457 -0.269515 -0.221323 -0.214147 -0.213417 -0.161106 -0.160283 -0.033611 -0.032037 0.038909 0.075163 0.078917 0.086276 0.091388 0.094916 0.101214 0.105776 0.107062 0.116210 0.121190 0.124219 0.133390 0.136742 0.137361 0.138981 0.143536 0.146576 0.149106 0.152218 0.159882 0.161595 0.168159 0.170871 0.175419 0.181456 0.185646 0.189160 0.191752 0.195138 0.200809 0.201417 0.208079 0.211058 0.217387 0.224667 0.232527 0.238614 0.241906 0.247574 0.256659 0.260244 0.268950 0.275836 0.279033 0.281714 0.286288 0.292515 0.300410 0.309424 0.314163 0.323106 0.328254 0.333791 0.338133 0.348289 0.350896 0.356083 0.359681 0.363906 0.369341 0.373426 0.377918 0.380022 0.393414 0.397120 0.398692 0.410503 0.411382 0.419048 0.425757 0.426717 0.432565 0.440148 0.450332 0.464555 0.469503 0.482211 0.487143 0.500255 0.503486 0.511318 0.522160 0.548684 0.550589 0.564752 0.576026 0.614546 0.620904 0.633127 0.646918 0.655124 0.662471 0.670167 0.711570 0.735232 0.756622 0.763745 0.775224 0.801475 0.825602 0.831662 0.856474 0.868615 0.882504 0.897027 0.905695 0.915580 0.921236 0.926470 0.945549 0.948487 0.964120 0.976354 0.985242 0.995918 1.008569 1.016297 1.033314 1.035603 1.046589 1.058243 1.073370 1.083458 1.088341 1.105778 1.115299 1.126606 1.138724 1.140034 1.155555 1.181852 1.189718 1.224624 1.230712 1.234122 1.256017 1.258288 1.275577 1.315214 1.331539 1.367747 1.384355 1.411209 1.494886 1.546731 1.573285 1.639873 1.661999 22.334751 22.480138 22.521406 22.543484 22.557966 22.579071 22.596559 22.616084 22.639412 22.650870 22.661292 22.665530 22.678700 22.689555 22.700454 22.781962 31.561784 31.564078 41.486230 29.119208 22.048825 22.049220 15.960392 15.959219 15.958562 15.957926 15.955697 15.956952 15.957767 15.956355 15.956115 15.955803 15.956369 15.954743 15.955233 15.956210 15.956592 15.956222 2.548679 1.646003 1.783425 1.481608 1.432906 1.452924 1.503583 1.602598 1.573594 1.530074 1.531209 1.548953 1.442011 1.453929 1.521117 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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|44 H 1S|2S|45 H 1S|2S 1.13238 0.85947 0.94638 0.91796 1.00404 1.08821 1.33744 0.24008 0.39784 0.52765 1.15945 0.83082 0.83146 0.78012 0.89291 0.91414 1.18975 0.05695 0.07032 0.37785 1.15942 0.83083 0.83223 0.76069 0.89370 0.91712 1.19693 0.05412 0.05720 0.36554 1.17439 0.81406 0.73149 0.54379 0.85337 0.83331 0.89151 0.00955 0.00524 0.14186 1.17435 0.81409 0.73160 0.63625 0.87478 0.82526 0.92853 0.10034 0.11048 0.20681 1.17431 0.81413 0.73056 0.63852 0.87578 0.83154 0.93134 0.06191 0.11479 0.19296 1.17431 0.81414 0.73031 0.63744 0.87176 0.87573 0.89201 0.06722 0.13287 0.17358 1.17435 0.81414 0.73277 0.63453 0.79752 0.93224 0.89287 0.03776 0.15871 0.16821 1.17435 0.81421 0.73112 0.62424 0.79897 0.90836 0.91730 0.04248 0.12343 0.18937 1.17423 0.81429 0.72386 0.70900 0.91381 0.87354 0.92557 0.21542 0.17009 0.24135 1.17425 0.81413 0.72103 0.69904 0.86052 0.91565 0.90280 0.09415 0.21695 0.19433 1.17426 0.81421 0.72669 0.60433 0.85141 0.88793 0.93371 0.05114 0.13274 0.21619 1.17443 0.81396 0.75592 0.40249 0.89608 0.85707 0.81756 -0.14226 -0.08736 0.01330 1.17443 0.81424 0.74202 0.61897 0.86440 0.77038 0.93692 0.11982 0.08518 0.20613 1.17440 0.81404 0.75155 0.55469 0.91351 0.87103 0.82534 0.11032 0.20837 0.19475 1.17440 0.81405 0.75178 0.55107 0.91024 0.86509 0.83507 0.07061 0.19852 0.23977 1.17442 0.81415 0.75558 0.51932 0.90755 0.86662 0.82802 0.01628 0.14048 0.20636 1.17442 0.81415 0.75542 0.52062 0.91259 0.86763 0.82195 0.05431 0.15570 0.15301 1.17442 0.81418 0.75447 0.53347 0.92584 0.85515 0.82205 0.14638 0.07194 0.14631 0.51195 0.29209 0.50861 0.31247 0.51660 0.28381 0.51798 0.28277 0.50924 0.30427 0.51707 0.27540 0.50931 0.30949 0.51910 0.24713 0.51117 0.30113 0.51085 0.32063 0.51596 0.28715 0.51017 0.27584 0.50781 0.26469 0.51300 0.26517 0.51040 0.26948 0.51577 0.27015 0.50986 0.25893 0.51338 0.26402 0.51567 0.29755 0.51553 0.29986 0.51640 0.25170 0.51621 0.24990 0.49081 0.16767 0.51637 0.26073 0.51638 0.26103 0.51609 0.25737 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 44 45 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451459 -0.103752 -0.067769 0.001423 -0.402502 -0.365838 -0.369377 -0.343090 -0.323825 -0.761170 -0.592854 -0.392613 0.498822 -0.332491 -0.417988 -0.410597 -0.228782 -0.229798 -0.244219 0.195962 0.178926 0.199595 0.199244 0.186487 0.207525 0.181199 0.233770 0.187693 0.168525 0.196892 0.213995 0.227497 0.221824 0.220115 0.214077 0.231216 0.222596 0.186786 0.184612 0.231907 0.233889 0.341524 0.222895 0.222588 0.226539 0.00000 4.82860148e-01 6.87395104e-01 -1.96118997e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2273 1.7472 -0.4985 2.1926 -97.3182 -116.7998 -119.2857 8.9912 -7.6038 -1.2878 13.8164 -5.6653 -8.1511 8.9912 -7.6038 -1.2878 135.3088 -1.9811 0.1524 -43.3479 64.9832 -17.2767 -14.0296 -3.9398 4.1628 31.0796 -9484.7645 -1242.2245 -374.6663 188.4778 -300.6461 152.3621 5.8283 31.3686 -1.1931 -2429.2183 -2185.8830 -258.5552 -51.8507 -7.8516 30.4563 0 -808.8902238 7.268E-9 9.443E-6 10.2721535,-4.2119975,-6.060156,6.6847175,-5.653218,-0.9574762 C01 [X(C16H26N2O1)] 0.4828601 0.6873951 -0.196119 @ -0.000010190 0.000017810 0.000011848 -0.000024638 0.000000740 0.000003413 -0.000006253 -0.000002034 0.000039731 0.000023856 0.000023106 0.000005143 -0.000008219 0.000016562 -0.000013614 0.000018344 -0.000007677 -0.000002883 -0.000004580 -0.000018373 -0.000021559 0.000008132 0.000006212 0.000000729 0.000027423 0.000004396 -0.000022092 -0.000017271 -0.000018957 0.000004103 -0.000009782 0.000007684 -0.000008250 -0.000018549 -0.000004312 0.000003133 0.000013922 -0.000020777 0.000002731 0.000007477 -0.000017885 -0.000008628 -0.000003399 -0.000000506 -0.000012542 -0.000009146 0.000002929 0.000008452 -0.000003082 -0.000003501 -0.000000778 0.000005516 0.000002381 -0.000002421 0.000001167 -0.000009239 0.000004495 -0.000005246 -0.000005612 -0.000004643 -0.000001579 -0.000004687 0.000005450 0.000005224 -0.000009302 0.000003648 0.000004669 0.000001897 0.000003023 -0.000000595 0.000001609 -0.000001836 0.000006000 0.000009668 0.000001272 0.000000515 0.000007806 -0.000000952 0.000000517 -0.000001230 0.000006308 -0.000001635 -0.000001582 -0.000002275 -0.000009094 0.000000999 0.000005322 -0.000007675 0.000001907 0.000001684 0.000002274 0.000003140 0.000002486 0.000000958 0.000005276 0.000002765 -0.000001215 -0.000003542 0.000007146 -0.000001461 0.000000169 0.000000767 -0.000000383 -0.000000081 0.000005488 -0.000009980 0.000010198 -0.000003950 0.000007416 0.000001587 -0.000006777 0.000003812 0.000001142 0.000004706 0.000003402 0.000016185 -0.000003505 0.000003780 -0.000005530 -0.000000510 0.000000359 0.000002590 -0.000000358 0.000009898 0.000001703 -0.000019061 0.000002235 -0.000006711 -0.000000643 -0.000001428 -0.000001371 0.000002442 -0.000001497 -0.000004790 0.000000993 236.18399999999986 AuxInfo=1/0/N:10,19,17,18,12,15,16,11,9,8,7,6,14,5,4,13,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,16.3/rA:45ONNCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s4;s8;s9;s11;s1s12;s13;s13;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000232252 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:10,19,17,18,12,15,16,11,9,8,7,6,14,5,4,13,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,16.3/rA:45ONNCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s4;s8;s9;s11;s1s12;s13;s13;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22838.inp" -scrdir="/scratch/" chk=000232252-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 000232252 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000185 0.000034 0.088978 0.025820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.193931e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1382.2351471098 242 560 242 72 72 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 45 45 45 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 0 0 236.18399999999986 AuxInfo=1/0/N:10,19,17,18,12,15,16,11,9,8,7,6,14,5,4,13,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,16.3/rA:45ONNCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s4;s8;s9;s11;s1s12;s13;s13;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.699735 0.000000 4.934208 2.922541 0.000000 7.419481 1.499380 2.514237 0.000000 6.201663 2.479355 1.481483 1.545997 0.000000 6.695900 1.487877 2.471344 2.447382 2.849905 0.000000 5.356023 2.499446 1.481069 2.910059 2.420461 1.533910 0.000000 9.025031 1.485514 4.323565 2.496538 3.835179 2.457720 3.823269 0.000000 3.804778 4.322669 1.483031 3.836586 2.454036 3.820252 2.478689 5.765704 0.000000 8.685733 2.526433 3.849527 1.542989 2.514632 3.834943 4.318432 2.993360 4.966337 0.000000 9.736956 2.535272 5.309076 3.873056 4.997763 3.081724 4.428243 1.554444 6.672050 4.321505 0.000000 2.411718 5.321463 2.524550 5.022996 3.833156 4.439519 3.082606 6.680756 1.543017 6.312036 7.477485 0.000000 11.182422 3.864492 6.713896 5.006871 6.300388 4.495284 5.909727 2.538482 8.116864 5.169309 1.521468 8.924512 0.000000 1.473698 6.736206 3.867621 6.315245 4.974187 5.939154 4.526786 8.135565 2.545609 7.467275 8.942284 1.531065 10.404525 0.000000 11.671191 4.756840 7.434965 5.859362 7.192433 5.106587 6.602587 3.393824 8.869801 6.172577 2.558879 9.508208 1.419043 11.026406 0.000000 12.200916 4.634135 7.553521 5.603872 6.907083 5.543845 6.859964 3.365557 8.919137 5.380396 2.556734 9.881332 1.419498 11.314077 2.437042 0.000000 13.050958 6.050125 8.773241 7.045290 8.447466 6.491915 7.996503 4.619445 10.223431 7.174899 3.861290 10.884448 2.465030 12.403719 1.413504 2.819963 0.000000 13.527684 5.953684 8.873995 6.833668 8.205104 6.841808 8.210534 4.598541 10.266142 6.504151 3.859497 11.212444 2.464987 12.660528 2.819896 1.413045 2.443396 0.000000 13.924198 6.564106 9.423962 7.476383 8.902259 7.252466 8.715353 5.119661 10.862881 7.324293 4.374569 11.673232 2.853613 13.166597 2.450335 2.450413 1.414096 1.414626 0.000000 7.381543 2.158217 2.751436 1.121019 2.160727 2.714773 3.297780 2.804954 4.090572 2.185656 4.295415 5.068303 5.290602 6.382857 5.908346 6.008627 7.046708 7.131255 7.596382 0.000000 6.554880 2.753714 2.163986 2.172181 1.121888 3.284342 2.728504 4.120879 2.772371 2.701000 5.066843 4.252854 6.399430 5.257409 7.448991 6.859968 8.700431 8.200239 9.037186 3.082708 0.000000 6.245725 3.431206 2.108611 2.168320 1.106517 3.842893 3.374199 4.650388 2.646587 2.730540 5.939904 4.024735 7.151938 4.948072 8.013735 7.689827 9.210064 8.928861 9.626728 2.454650 1.802680 0.000000 7.205154 2.121242 3.415975 3.403446 3.841487 1.104073 2.155504 2.660628 4.623911 4.639647 2.676253 5.091370 4.095355 6.573108 4.648575 5.232072 6.061876 6.520868 6.876587 3.729667 4.082218 4.883226 0.000000 6.661020 2.160295 2.748850 2.746719 3.281666 1.120158 2.169981 2.763094 4.109617 4.193636 3.559564 4.506157 4.774242 6.032099 5.115451 5.932851 6.452169 7.119150 7.346670 2.534089 3.993437 4.079809 1.798696 0.000000 4.725050 3.440546 2.121545 3.898272 3.381300 2.159269 1.104220 4.611439 2.713848 5.364886 5.070451 2.713025 6.521006 4.168172 7.048762 7.591899 8.453245 8.912005 9.297292 4.089882 3.747691 4.208967 2.483163 2.452534 0.000000 5.701418 2.782429 2.158071 3.341844 2.727322 2.174998 1.120840 4.120212 2.784375 4.511961 4.485534 3.538753 6.005871 4.798847 6.860417 6.822781 8.250625 8.218882 8.855541 4.010624 2.554941 3.735723 2.457583 3.095389 1.801526 0.000000 9.743127 2.112213 4.882067 2.637888 4.075812 3.397888 4.608166 1.102616 6.281143 2.511998 2.156081 7.353765 2.685548 8.747087 3.690760 3.050723 4.694462 4.208565 4.912397 3.019917 4.265376 4.740681 3.697643 3.716097 5.503379 4.814199 0.000000 9.091686 2.168751 4.579547 2.875056 4.266639 2.706162 4.168056 1.121183 6.061892 3.516009 2.193235 6.817537 2.807237 8.305609 3.194054 3.815297 4.368558 4.842534 5.075797 2.728731 4.792190 4.967007 2.967608 2.536282 4.795573 4.709518 1.786836 0.000000 4.134251 4.576897 2.163343 4.247137 2.801533 4.184202 2.750867 6.060814 1.123391 5.216647 6.807295 2.189875 8.290147 2.834367 9.163038 8.999304 10.527124 10.384248 11.085238 4.747723 2.652304 3.115920 4.839163 4.720205 3.065062 2.583552 6.532826 6.534513 0.000000 4.088938 4.836300 2.095916 4.016543 2.579750 4.566750 3.403334 6.239965 1.108985 4.934691 7.311766 2.172417 8.695207 2.715361 9.466823 9.417883 10.774821 10.731574 11.357529 4.172451 2.975386 2.284968 5.482577 4.754798 3.735997 3.739175 6.612028 6.496051 1.791205 0.000000 8.619949 3.463644 4.053512 2.181361 2.639165 4.613101 4.843452 4.055986 4.942037 1.105486 5.419821 6.336038 6.255454 7.333269 7.223031 6.422281 8.188981 7.490394 8.312332 2.589507 2.863193 2.392680 5.519385 4.888585 5.859796 5.063786 3.580084 4.465079 5.224854 4.665869 0.000000 9.026804 2.696606 4.221702 2.186016 2.869079 4.085876 4.487885 3.177984 5.236965 1.105394 4.201320 6.652950 5.070459 7.767415 6.250189 5.102809 7.247426 6.282082 7.265581 3.101503 2.604676 3.252330 4.723673 4.689222 5.584418 4.406251 2.627005 3.976467 5.253797 5.299181 1.792855 0.000000 9.554286 2.935307 4.698965 2.216591 3.487363 4.287601 5.059344 2.845343 5.918015 1.103193 4.192325 7.180186 4.738859 8.394175 5.647555 4.854785 6.504190 5.827431 6.587007 2.489366 3.773507 3.672680 5.004020 4.487801 6.056341 5.338294 2.095490 3.190469 6.245681 5.890821 1.776053 1.793419 0.000000 9.770999 2.687432 5.356195 4.023948 4.947956 3.359318 4.438955 2.161116 6.601053 4.326240 1.105992 7.508967 2.177280 8.902648 3.425037 2.720153 4.610692 4.112367 4.889305 4.694433 4.769881 5.931591 2.925051 4.108916 5.164066 4.221178 2.516366 3.088041 6.554551 7.262313 5.409560 3.932464 4.368457 0.000000 9.307308 2.854191 5.252980 4.293909 5.253243 2.827304 4.165619 2.196764 6.572848 5.048042 1.105589 7.169327 2.159308 8.656184 2.697807 3.410698 4.090422 4.592781 4.868304 4.610809 5.394054 6.252361 2.106733 3.222491 4.588759 4.287939 3.079157 2.520523 6.739605 7.327908 6.111633 5.006414 5.019862 1.782288 0.000000 2.664742 5.378772 2.696669 5.009217 4.031980 4.434246 3.340095 6.617880 2.172169 6.363917 7.511668 1.105081 8.883835 2.165372 9.333182 9.912214 10.675473 11.186328 11.537399 4.809665 4.697961 4.136392 5.150508 4.223431 2.897926 4.074983 7.317293 6.572750 3.099073 2.559605 6.380393 6.869126 7.118815 7.702051 7.173514 0.000000 2.573968 5.328141 2.879350 5.340024 4.278463 4.252882 2.872658 6.643831 2.199129 6.705908 7.226682 1.105657 8.695302 2.144306 9.244190 9.709731 10.643727 11.051171 11.478834 5.466595 4.581296 4.709097 4.682936 4.404936 2.207324 3.209301 7.423771 6.814442 2.513787 3.099053 6.891119 6.949425 7.551175 7.228337 6.789461 1.783004 0.000000 2.138324 7.057310 4.135730 6.406538 5.045802 6.413115 5.085428 8.444044 2.822036 7.440089 9.401973 2.180518 10.825808 1.112432 11.458316 11.686412 12.803972 13.008821 13.530068 6.389231 5.407735 4.773555 7.174676 6.430181 4.876417 5.434434 8.959858 8.572404 3.254497 2.533546 7.149908 7.823216 8.353607 9.395857 9.208729 2.496114 3.075215 0.000000 2.137362 6.957393 4.200543 6.598318 5.163541 6.250094 4.748188 8.408654 2.772906 7.649146 9.123822 2.181767 10.620514 1.112946 11.348390 11.451829 12.739085 12.831244 13.430141 6.842683 5.207798 5.192874 6.814210 6.528065 4.485532 4.758899 8.980299 8.716202 2.600692 2.998327 7.518435 7.798511 8.645934 8.948970 8.874133 3.092304 2.524534 1.803784 0.000000 11.064532 4.690374 7.108900 5.822752 7.075347 4.728948 6.220270 3.481098 8.525217 6.392011 2.760755 9.003607 2.177791 10.532633 1.097428 3.432685 2.177164 3.917302 3.442353 5.752600 7.436848 7.912116 4.219873 4.580951 6.517195 6.592096 4.047697 3.064946 8.892264 9.170674 7.419728 6.579919 5.956475 3.746644 2.493205 8.758613 8.692977 10.998400 10.920149 0.000000 12.038230 4.465161 7.327061 5.355307 6.548450 5.535775 6.696778 3.430975 8.615303 4.954945 2.755993 9.691679 2.177627 11.061545 3.432298 1.097534 3.917477 2.177524 3.443041 5.934057 6.346798 7.316428 5.297417 6.087535 7.524518 6.520825 2.948730 4.140592 8.588098 9.079487 5.965366 4.481983 4.543952 2.512846 3.736757 9.825511 9.553041 11.416811 11.109623 4.340316 0.000000 0.990364 8.602382 5.787108 8.259647 6.976537 7.646126 6.274808 9.953075 4.552876 9.463748 10.679728 3.285962 12.134676 2.030904 12.647511 13.127649 14.028471 14.463661 14.885998 8.235454 7.277302 6.934307 8.163832 7.630869 5.682232 6.555465 10.639194 10.039058 4.783087 4.696672 9.325572 9.787549 10.359633 10.679670 10.268871 3.566308 3.500845 2.402942 2.419211 12.050789 12.931885 0.000000 13.522042 6.836775 9.430957 7.809464 9.208888 7.128762 8.644793 5.431456 10.883159 8.032405 4.735792 11.435493 3.454487 12.964908 2.178218 3.916117 1.096170 3.438241 2.179398 7.693555 9.543491 9.953272 6.680000 6.954930 9.002312 8.981138 5.591941 5.011555 11.253081 11.444408 9.021055 8.191576 7.340392 5.559363 4.792098 11.148111 11.174601 13.370839 13.363217 2.503973 5.013626 14.507711 0.000000 14.331636 6.685031 9.597763 7.468355 8.811224 7.689187 8.994917 5.400438 10.954987 6.943614 4.733270 11.986402 3.454473 13.399671 3.916053 2.177719 3.438211 1.096180 2.179961 7.831920 8.720759 9.487460 7.409249 8.029979 9.757913 8.929372 4.856284 5.735026 11.014823 11.372604 7.868564 6.624320 6.249194 4.813823 5.542760 12.006666 11.857579 13.718682 13.519530 5.013452 2.504479 15.249340 4.346326 0.000000 14.988780 7.631418 10.485801 8.490228 9.939282 8.329074 9.800569 6.175827 11.931614 8.266625 5.470419 12.741736 3.949487 14.237575 3.444569 3.444483 2.182327 2.182675 1.095878 8.571491 10.082246 10.629021 7.958353 8.383831 10.374904 9.950629 5.913654 6.080634 12.166383 12.403579 9.217407 8.217946 7.468710 5.965715 5.944454 12.580586 12.556527 14.584622 14.514180 4.348306 4.348961 15.952715 2.513901 2.514357 0.000000 C16H26N2O 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 0 0 236.18399999999986 AuxInfo=1/0/N:10,19,17,18,12,15,16,11,9,8,7,6,14,5,4,13,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,6.3,7.3,16.3/rA:45ONNCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3s6;s2;s3;s4;s8;s9;s11;s1s12;s13;s13;s15;s16;s17s18;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0905292 0.1058873 0.0994360 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= 13861 NPrTT= 69112 LenC2= 11433 LenP2D= 35829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.13D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 226 226 227 227 227 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -808.543239498636 -808.651887701122 -0.108648202487 -808.876886339411 -0.224998638289 -808.883235394598 -0.006349055186 -808.890050324958 -0.006814930361 -808.890110639961 -0.000060315003 -808.890117176379 -0.000006536417 -808.890258674658 -0.000141498280 -808.890260743011 -0.000002068353 -808.890259837021 0.000000905990 -808.890261148876 -0.000001311855 -808.890261165797 -0.000000016921 -808.890261165936 -0.000000000139 -808.890261165977 -0.000000000040 -808.890261166014 -0.000000000037 -808.890261166 15 8.046417069277e+02 -4.645678384314e+03 1.649911269110e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197644 IEndB= 197644 NGot= 402653184 MDV= 402530987 LenX= 402530987 LenY= 402471982 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652488 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= 710000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 136 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 2.82D+02 8.32D+00. AX will form 136 AO Fock derivatives at one time. 136 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 7.22D+01 2.54D+00. 135 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.51D-01 4.62D-02. 135 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 2.93D-05 5.02D-04. 61 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 4.53D-09 1.15D-05. 3 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 3.27D-13 4.65D-08. 1 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 2.28D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 607 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.451 4.897 170.709 -9.634 14.683 137.115 358.643 12.993 302.483 -19.995 46.978 254.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4937.400S 2017-12-20T11:50:13.000+01:00 -18.75486 -13.98291 -13.98274 -9.94210 -9.92192 -9.91697 -9.91300 -9.91050 -9.91049 -9.91010 -9.90999 -9.90245 -9.90237 -9.90130 -9.89975 -9.89968 -9.89336 -9.88633 -9.88170 -0.91940 -0.85226 -0.81630 -0.77261 -0.71216 -0.69885 -0.69791 -0.66889 -0.65711 -0.62606 -0.61432 -0.57964 -0.55338 -0.54114 -0.54037 -0.51373 -0.51215 -0.48396 -0.45502 -0.45263 -0.43670 -0.42939 -0.41737 -0.41192 -0.40623 -0.40221 -0.39548 -0.38518 -0.38177 -0.36992 -0.36568 -0.35163 -0.34793 -0.34028 -0.33639 -0.33063 -0.32686 -0.32362 -0.31375 -0.30422 -0.30248 -0.29588 -0.29231 -0.29054 -0.28510 -0.27841 -0.27246 -0.26951 -0.22132 -0.21415 -0.21342 -0.16110 -0.16028 -0.03361 -0.03204 0.03891 0.07516 0.07892 0.08628 0.09139 0.09492 0.10121 0.10578 0.10706 0.11621 0.12119 0.12422 0.13339 0.13674 0.13736 0.13898 0.14354 0.14658 0.14911 0.15222 0.15988 0.16160 0.16816 0.17087 0.17542 0.18146 0.18564 0.18916 0.19175 0.19514 0.20081 0.20142 0.20808 0.21106 0.21739 0.22467 0.23253 0.23861 0.24190 0.24757 0.25666 0.26024 0.26895 0.27584 0.27903 0.28171 0.28629 0.29250 0.30042 0.30942 0.31416 0.32311 0.32825 0.33379 0.33813 0.34829 0.35090 0.35608 0.35968 0.36391 0.36934 0.37343 0.37792 0.38002 0.39341 0.39711 0.39870 0.41051 0.41137 0.41903 0.42576 0.42671 0.43256 0.44015 0.45034 0.46456 0.46951 0.48221 0.48714 0.50025 0.50348 0.51132 0.52214 0.54868 0.55059 0.56475 0.57602 0.61454 0.62089 0.63312 0.64692 0.65513 0.66247 0.67018 0.71156 0.73523 0.75662 0.76375 0.77523 0.80147 0.82560 0.83165 0.85647 0.86861 0.88250 0.89702 0.90569 0.91558 0.92123 0.92647 0.94554 0.94849 0.96411 0.97635 0.98524 0.99592 1.00857 1.01629 1.03332 1.03560 1.04658 1.05825 1.07337 1.08345 1.08834 1.10578 1.11530 1.12660 1.13872 1.14003 1.15556 1.18185 1.18972 1.22462 1.23071 1.23412 1.25601 1.25829 1.27558 1.31521 1.33154 1.36774 1.38436 1.41121 1.49489 1.54673 1.57330 1.63987 1.66200 22.33475 22.48014 22.52141 22.54348 22.55796 22.57907 22.59656 22.61608 22.63941 22.65087 22.66129 22.66553 22.67870 22.68955 22.70045 22.78196 31.56178 31.56407 41.48623 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 44 45 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451467 -0.103809 -0.067813 0.001354 -0.402458 -0.365844 -0.369316 -0.342991 -0.323842 -0.761200 -0.592889 -0.392549 0.498810 -0.332508 -0.417957 -0.410627 -0.228808 -0.229768 -0.244220 0.195982 0.178937 0.199585 0.199246 0.186499 0.207497 0.181190 0.233750 0.187677 0.168528 0.196893 0.214011 0.227512 0.221841 0.220123 0.214080 0.231211 0.222581 0.186790 0.184618 0.231900 0.233905 0.341524 0.222908 0.222575 0.226540 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 O N N C C C C C C C C C C C C C C C C -0.109943 -0.103809 -0.067813 0.197336 -0.023937 0.019901 0.019371 0.078436 0.041580 -0.097837 -0.158686 0.061243 0.498810 0.038900 -0.186057 -0.176721 -0.005900 -0.007192 -0.017680 0.00000 -4.69416804e-01 7.02093952e-01 1.75806783e-01 2.60450571e+02 4.89734391e+00 1.70708810e+02 -9.63441445e+00 1.46834147e+01 1.37115036e+02 -7.9185 -1.2854 -0.0048 -0.0007 -0.0004 8.7817 23.7759 27.9945 30.0151 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2500 26.3157 29.8647 43.0044 51.2936 62.1995 82.8137 97.3256 117.0159 151.7034 176.9798 187.4984 203.1379 236.5043 246.5060 273.2254 280.4722 303.3905 337.0580 349.5322 367.2029 402.9141 404.0032 444.0152 467.0635 485.6859 503.4120 522.6681 583.8173 614.3212 618.2385 704.9957 732.4932 761.9478 786.6870 790.8543 800.2462 828.1676 853.9800 872.9978 883.0424 900.8452 917.7675 945.3456 972.7583 975.8161 989.8511 992.1520 993.1885 1013.6146 1021.2710 1026.8442 1029.9317 1048.9183 1063.2310 1070.4491 1085.9079 1093.3090 1112.1628 1127.9793 1140.4695 1147.4385 1160.9008 1165.9381 1171.5334 1187.1969 1191.3291 1205.4625 1216.6682 1222.9553 1229.2428 1263.1640 1279.8058 1282.0906 1288.3625 1290.2640 1294.8524 1297.9000 1316.1221 1327.0475 1331.6952 1349.7013 1366.0624 1374.7417 1379.3738 1383.0657 1385.6997 1399.2336 1418.2056 1441.0632 1449.6538 1460.0649 1463.7697 1464.2082 1470.9741 1474.4275 1478.6432 1483.0309 1486.0331 1489.0600 1491.7599 1592.9455 1614.4367 2821.2353 2835.9939 2842.7395 2851.9936 2854.6210 2869.0235 2925.7073 2972.7786 2984.4896 2992.3670 2997.4732 3010.4268 3020.9742 3043.8408 3048.4677 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