Gaussian 09 GINC-KIMIK2032 CBGUSER 000132499 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 257.63029999999986 0 1 AuxInfo=1/0/N:15,16,10,18,19,8,9,14,17,6,7,11,12,5,13,4,1,3,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,13.3,15.3/rA:43ClONCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s6;s7;s8s9;s3s5;s5;s1s12;s12;s3;s3;s13;s14;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22034.inp" -scrdir="/scratch/" chk=000132499.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000132499 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 35 16 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 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 13 4 33 11 15 16 5 6 7 11 12 20 8 21 22 9 23 24 10 25 26 10 27 28 29 30 31 32 13 14 17 18 34 35 36 37 38 39 40 19 41 19 42 43 1.726 1.4308 0.9717 1.4601 1.4632 1.4634 1.5298 1.5364 1.5374 1.5437 1.5232 1.0951 1.5298 1.0968 1.0934 1.5293 1.0946 1.0952 1.5252 1.0969 1.0961 1.5253 1.0961 1.0969 1.097 1.0958 1.0958 1.0939 1.3801 1.3815 1.3949 1.3949 1.0824 1.0959 1.096 1.0958 1.0972 1.096 1.0937 1.3948 1.0871 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 11 15 2 2 2 5 5 6 4 4 4 11 11 12 4 4 4 8 8 21 4 4 4 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 3 3 3 5 5 31 5 5 13 1 1 12 12 12 18 3 3 3 35 35 36 3 3 3 38 38 39 13 13 19 14 14 19 17 17 18 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 33 15 16 16 5 6 7 6 7 7 11 12 20 12 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 5 31 32 31 32 32 13 14 14 12 17 17 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 19 41 41 19 42 42 18 43 43 108.9126 110.5415 110.5416 110.3641 107.7453 107.9519 109.0164 110.4305 110.7237 110.8673 112.9636 110.8507 106.0479 110.3812 107.1847 109.197 112.3013 110.3206 112.0057 108.4285 105.78 107.7751 112.2555 111.6017 111.7504 107.4114 105.5355 107.9614 111.6431 109.6871 109.5934 109.4899 109.5898 106.7123 111.6055 109.5899 109.7676 109.5609 109.4627 106.7314 111.6315 109.4321 109.6682 109.4085 109.6603 106.9239 112.1439 106.6593 110.4453 109.6494 112.9908 104.4768 120.6333 117.3128 122.054 122.3231 118.694 118.9829 118.958 124.8014 116.206 110.6032 112.2566 110.5831 108.4031 106.4377 108.3476 110.175 112.6688 112.2345 107.4363 104.6473 109.2684 120.0069 120.9065 119.0866 120.0016 120.053 119.9437 119.9965 120.0118 119.9916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 4 12 12 12 20 20 20 4 4 11 11 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 14 14 5 5 13 13 1 1 12 12 12 12 34 34 13 13 41 41 14 14 42 42 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 4 4 4 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 6 7 5 31 32 5 31 32 35 36 37 35 36 37 38 39 40 38 39 40 11 12 20 11 12 20 11 12 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 3 31 32 3 31 32 3 31 32 13 14 13 14 13 14 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 1 17 1 17 18 34 18 34 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 43 80.4453 -160.2833 -39.7718 -176.9649 62.9872 -49.9697 60.5383 -59.5095 -172.4665 59.3311 -61.8854 176.9833 -178.0683 60.7151 -60.4162 171.524 51.562 -72.2928 48.9235 -71.0384 165.1068 173.1976 -62.3214 56.0827 55.5169 179.9979 -61.598 -67.6681 56.8128 175.217 66.219 -54.8616 -174.9134 -176.2274 62.692 -57.3599 -53.1259 -174.2065 65.7416 -65.4884 173.8627 52.8606 176.1473 55.4983 -65.5037 53.2152 -67.4338 171.5642 -177.1765 -58.8853 57.2086 58.0866 176.3778 -67.5284 -60.7337 57.5574 173.6513 86.8563 -93.1449 -147.2083 32.7905 -29.6211 150.3778 54.1967 -67.3507 175.8061 176.358 54.8106 -62.0326 -68.2666 170.186 53.3428 -54.3592 -175.9049 67.1841 68.6804 -52.8653 -169.7763 -176.3197 62.1347 -54.7763 -54.5853 66.6779 -176.3276 67.0761 -171.6606 -54.6661 -176.1969 -54.9336 62.0609 54.679 -66.598 176.4258 176.2414 54.9645 -62.0118 -67.0407 171.6823 54.706 0.0164 -179.9906 -179.9823 0.0107 179.9853 2.2083 -0.0159 -177.7929 179.9901 -0.042 -0.0031 179.9647 0.0136 -179.5119 177.9792 -1.5463 0.0012 179.8845 -179.9672 -0.0839 -0.0065 -179.8898 179.5195 -0.3638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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= 13861 NPrTT= 68366 LenC2= 12778 LenP2D= 40895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.32D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00318 0.00470 0.00523 0.00555 0.00627 0.00720 0.00824 0.00871 0.01119 0.01684 0.01914 0.02146 0.02155 0.02157 0.02160 0.02169 0.02205 0.02264 0.02287 0.02432 0.02724 0.03745 0.03939 0.04226 0.04358 0.04404 0.04716 0.04868 0.04901 0.05023 0.05293 0.05515 0.05526 0.05885 0.06119 0.06216 0.06787 0.07041 0.07088 0.07480 0.07518 0.08018 0.08048 0.08098 0.08123 0.08272 0.08531 0.08758 0.08996 0.09750 0.11992 0.12032 0.12987 0.14469 0.14965 0.15662 0.15838 0.15942 0.15993 0.16000 0.16001 0.16002 0.16022 0.16030 0.16033 0.16081 0.17612 0.18223 0.18725 0.20349 0.20412 0.21285 0.22012 0.22397 0.22783 0.24702 0.25600 0.27280 0.27990 0.28161 0.28464 0.29310 0.29444 0.29598 0.30496 0.30801 0.32790 0.33856 0.33968 0.34015 0.34030 0.34040 0.34073 0.34100 0.34120 0.34124 0.34139 0.34141 0.34148 0.34187 0.34308 0.34426 0.34485 0.34593 0.34699 0.35082 0.35171 0.35257 0.35365 0.35721 0.36302 0.36578 0.36680 0.38392 0.40673 0.42588 0.44612 0.46395 0.47102 0.49268 0.52168 0.52988 RFO step: Lambda=-2.98449130D-08. 1 2 3 0.00125655 0.00000113 0.00000000 0.00000082 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.47156 2.80816 1.87568 2.79582 2.79017 2.79082 2.99997 2.92794 2.93580 2.93341 2.89124 2.08851 2.92224 2.09080 2.09353 2.92477 2.09529 2.09316 2.92214 2.08956 2.09278 2.92173 2.09295 2.09146 2.09947 2.09219 2.11892 2.08990 2.68098 2.69091 2.66449 2.66348 2.06893 2.08827 2.11798 2.08748 2.08693 2.11802 2.08393 2.66703 2.06697 2.67064 2.06962 2.06936 1.89168 1.94997 1.98914 1.95286 1.89732 1.80941 1.90174 1.92403 1.99171 1.93029 1.97205 1.96527 1.81421 1.95004 1.88574 1.86638 1.96128 1.88701 1.90325 1.92161 1.90961 1.87913 1.95240 1.90692 1.91483 1.89867 1.91629 1.87292 1.94379 1.89605 1.91122 1.90727 1.92783 1.87616 1.94109 1.91232 1.90103 1.92992 1.90227 1.87579 1.92895 1.91230 1.92323 1.91039 1.92278 1.86509 1.97315 1.94490 1.86750 1.89649 1.92204 1.85615 2.14409 2.12181 2.01724 2.10524 2.02444 2.15329 2.13667 2.06989 2.07638 1.91529 1.98181 1.91312 1.88484 1.88415 1.88189 1.90488 1.97265 1.93336 1.88560 1.87445 1.88981 2.08039 2.09262 2.11016 2.09413 2.09140 2.09764 2.08453 2.08983 2.10878 0.95940 3.00623 -1.22093 -2.88289 1.25830 -0.76394 1.16538 -0.97662 -2.99886 0.99188 -1.11920 3.05824 -3.03716 1.13494 -0.97080 -3.13756 1.04704 -1.07727 0.91219 -1.18640 2.97248 -3.01476 -0.78508 1.22854 1.29611 -2.75740 -0.74377 -0.88835 1.34133 -2.92823 1.10382 -1.02052 -3.05894 3.13190 1.00756 -1.03086 -0.93224 -3.05659 1.18818 -1.03830 3.14151 1.09274 3.12091 1.01754 -1.03123 0.93978 -1.16360 3.07081 -3.00532 -0.83661 1.18999 1.04024 -3.07424 -1.04763 -1.00814 1.16056 -3.09602 1.75549 -1.37551 -2.28646 0.86573 -0.22646 2.92573 0.96056 -1.14092 3.09793 3.06506 0.96359 -1.08075 -1.15623 3.02548 0.98114 -0.97858 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0.00001 0.00001 0.00000 -0.00006 0.00014 0.00014 -0.00013 -0.00003 -0.00007 0.00006 -0.00003 0.00002 0.00005 0.00016 0.00016 -0.00008 -0.00008 -0.00005 -0.00013 0.00002 -0.00002 0.00005 0.00000 -0.00008 0.00003 0.00002 0.00005 0.00002 0.00000 -0.00011 0.00002 -0.00004 0.00008 -0.00005 0.00001 0.00002 -0.00002 0.00004 -0.00004 -0.00008 0.00005 -0.00001 0.00003 -0.00006 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00010 0.00012 -0.00002 0.00007 -0.00005 -0.00002 -0.00007 0.00007 0.00000 -0.00007 0.00001 0.00006 -0.00004 0.00014 -0.00009 0.00005 -0.00001 0.00002 0.00002 -0.00005 -0.00004 0.00002 -0.00002 0.00003 0.00000 -0.00009 0.00005 -0.00003 0.00004 0.00000 0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00002 -0.00081 -0.00089 -0.00084 0.00137 0.00126 0.00123 0.00131 0.00120 0.00117 -0.00036 -0.00042 -0.00037 -0.00016 -0.00021 -0.00017 0.00161 0.00161 0.00154 0.00141 0.00140 0.00134 0.00020 0.00036 0.00023 0.00032 0.00047 0.00035 0.00026 0.00042 0.00029 0.00010 0.00010 0.00004 0.00001 0.00001 -0.00004 0.00005 0.00005 -0.00001 -0.00014 -0.00019 -0.00026 -0.00016 -0.00020 -0.00027 -0.00017 -0.00022 -0.00028 0.00083 0.00097 0.00095 0.00055 0.00069 0.00067 0.00079 0.00093 0.00091 0.00081 0.00055 0.00109 0.00083 0.00090 0.00064 0.00009 0.00005 0.00005 0.00008 0.00004 0.00005 0.00006 0.00003 0.00003 0.00011 0.00005 0.00008 0.00019 0.00012 0.00015 0.00015 0.00008 0.00011 -0.00011 -0.00010 -0.00010 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 0.00003 0.00004 0.00001 0.00005 0.00006 0.00002 0.00011 0.00012 0.00008 -0.00023 -0.00035 0.00002 -0.00011 0.00032 0.00036 0.00007 0.00011 -0.00005 -0.00001 0.00007 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00005 -0.00003 0.00000 -0.00005 -0.00008 -0.00004 -0.00008 3.47164 2.80823 1.87568 2.79581 2.79011 2.79077 2.99983 2.92787 2.93574 2.93344 2.89135 2.08852 2.92226 2.09080 2.09352 2.92483 2.09531 2.09314 2.92215 2.08957 2.09280 2.92173 2.09295 2.09147 2.09948 2.09218 2.11891 2.08988 2.68089 2.69093 2.66449 2.66351 2.06891 2.08827 2.11800 2.08750 2.08696 2.11803 2.08391 2.66703 2.06697 2.67065 2.06963 2.06936 1.89161 1.95011 1.98928 1.95273 1.89728 1.80934 1.90179 1.92400 1.99173 1.93034 1.97221 1.96542 1.81413 1.94995 1.88568 1.86625 1.96131 1.88699 1.90330 1.92161 1.90953 1.87916 1.95242 1.90697 1.91485 1.89867 1.91618 1.87294 1.94374 1.89613 1.91117 1.90728 1.92785 1.87614 1.94113 1.91229 1.90095 1.92997 1.90226 1.87582 1.92889 1.91230 1.92323 1.91043 1.92280 1.86509 1.97305 1.94503 1.86748 1.89656 1.92199 1.85613 2.14402 2.12189 2.01724 2.10517 2.02445 2.15335 2.13663 2.07002 2.07629 1.91534 1.98180 1.91314 1.88486 1.88411 1.88185 1.90490 1.97263 1.93339 1.88560 1.87437 1.88985 2.08036 2.09266 2.11016 2.09416 2.09139 2.09761 2.08451 2.08986 2.10877 0.95860 3.00534 -1.22177 -2.88152 1.25955 -0.76271 1.16668 -0.97543 -2.99769 0.99153 -1.11962 3.05787 -3.03731 1.13473 -0.97097 -3.13595 1.04865 -1.07573 0.91360 -1.18499 2.97382 -3.01456 -0.78472 1.22877 1.29643 -2.75692 -0.74342 -0.88809 1.34175 -2.92794 1.10392 -1.02042 -3.05890 3.13191 1.00756 -1.03091 -0.93220 -3.05654 1.18817 -1.03844 3.14133 1.09248 3.12076 1.01734 -1.03150 0.93960 -1.16381 3.07053 -3.00449 -0.83565 1.19094 1.04079 -3.07355 -1.04696 -1.00735 1.16149 -3.09510 1.75630 -1.37496 -2.28537 0.86656 -0.22556 2.92637 0.96064 -1.14087 3.09799 3.06514 0.96363 -1.08070 -1.15617 3.02551 0.98118 -0.97847 -3.11752 1.11832 1.12978 -1.00926 -3.05662 -3.10864 1.03550 -1.01185 -0.97572 1.13086 -3.10497 1.11921 -3.05740 -1.01004 -3.10343 -0.99685 1.05051 0.98665 -1.12104 3.11616 3.11546 1.00777 -1.03822 -1.10937 3.06613 1.02014 0.04479 -3.12013 -3.10656 0.01170 3.11732 -0.04838 -0.01465 3.10284 3.11976 -0.01899 0.00051 -3.13825 0.00549 3.13948 -3.11191 0.02208 -0.01042 3.14101 3.12831 -0.00346 0.00755 3.13920 -3.12642 0.00524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.008598 0.001257 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.434476e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 13 4 33 11 15 16 5 6 7 11 12 20 8 21 22 9 23 24 10 25 26 10 27 28 29 30 31 32 13 14 17 18 34 35 36 37 38 39 40 19 41 19 42 43 1.8371 1.486 0.9926 1.4795 1.4765 1.4768 1.5875 1.5494 1.5536 1.5523 1.53 1.1052 1.5464 1.1064 1.1078 1.5477 1.1088 1.1077 1.5463 1.1057 1.1075 1.5461 1.1075 1.1068 1.111 1.1071 1.1213 1.1059 1.4187 1.424 1.41 1.4095 1.0948 1.1051 1.1208 1.1046 1.1044 1.1208 1.1028 1.4113 1.0938 1.4132 1.0952 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 11 11 15 2 2 2 5 5 6 4 4 4 11 11 12 4 4 4 8 8 21 4 4 4 9 9 23 6 6 6 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 3 3 3 5 5 31 5 5 13 1 1 12 12 12 18 3 3 3 35 35 36 3 3 3 38 38 39 13 13 19 14 14 19 17 17 18 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 33 15 16 16 5 6 7 6 7 7 11 12 20 12 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 5 31 32 31 32 32 13 14 14 12 17 17 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 19 41 41 19 42 42 18 43 43 108.385 111.7248 113.9694 111.8908 108.7082 103.6716 108.9615 110.2387 114.1166 110.5977 112.9903 112.6015 103.9465 111.7289 108.0447 106.9358 112.3732 108.1177 109.0483 110.1003 109.4127 107.666 111.8642 109.2587 109.7116 108.7856 109.7952 107.3104 111.3707 108.6355 109.5046 109.2787 110.4563 107.4962 111.2162 109.5681 108.921 110.5762 108.9918 107.475 110.5204 109.5665 110.1931 109.4576 110.1671 106.8615 113.053 111.4347 106.9996 108.6607 110.1246 106.3498 122.8474 121.5708 115.5792 120.6213 115.9918 123.3745 122.4223 118.5959 118.9677 109.7379 113.5493 109.6137 107.9936 107.954 107.8245 109.1415 113.0244 110.7737 108.0367 107.3982 108.2779 119.1977 119.8985 120.9035 119.9845 119.8281 120.1859 119.4348 119.7385 120.8243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 4 12 12 12 20 20 20 4 4 11 11 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 14 14 5 5 13 13 1 1 12 12 12 12 34 34 13 13 41 41 14 14 42 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 4 4 4 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 6 7 5 31 32 5 31 32 35 36 37 35 36 37 38 39 40 38 39 40 11 12 20 11 12 20 11 12 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 3 31 32 3 31 32 3 31 32 13 14 13 14 13 14 10 25 26 10 25 26 10 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 1 17 1 17 18 34 18 34 19 41 19 41 19 42 19 42 18 43 18 43 17 43 17 54.9698 172.2443 -69.9541 -165.1772 72.0952 -43.7703 66.7712 -55.9564 -171.8219 56.8307 -64.1257 175.2244 -174.0162 65.0273 -55.6226 -179.769 59.9911 -61.7228 52.2645 -67.9755 170.3107 -172.7331 -44.9819 70.3904 74.2615 -157.9872 -42.615 -50.8988 76.8525 -167.7753 63.2444 -58.4715 -175.2643 179.4446 57.7287 -59.0642 -53.4137 -175.1296 68.0776 -59.49 179.9955 62.6094 178.8152 58.3007 -59.0854 53.8453 -66.6692 175.9447 -172.1921 -47.9345 68.1816 59.6013 -176.1411 -60.025 -57.7624 66.4952 -177.3888 100.582 -78.8109 -131.0046 49.6026 -12.9752 167.632 55.0358 -65.3697 177.4983 175.6151 55.2096 -61.9224 -66.2472 173.3474 56.2154 -56.0687 -178.6232 64.0706 64.721 -57.8335 -175.1397 -178.1202 59.3252 -57.981 -55.8984 64.7992 -177.8963 64.1277 -175.1747 -57.8702 -177.8113 -57.1136 60.1909 56.5291 -64.2335 178.5422 178.5001 57.7375 -59.4868 -63.5683 175.6692 58.4449 2.5797 -178.7501 -177.9938 0.6764 178.591 -2.7925 -0.8435 177.773 178.7523 -1.0877 0.0253 -179.8146 0.3146 179.8791 -178.297 1.2675 -0.5976 179.9636 179.2407 -0.1981 0.435 179.8675 -179.128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.63029999999986 AuxInfo=1/0/N:15,16,10,18,19,8,9,14,17,6,7,11,12,5,13,4,1,3,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,13.3,15.3/rA:43ClONCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s6;s7;s8s9;s3s5;s5;s1s12;s12;s3;s3;s13;s14;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890481 0.000000 4.757168 4.879385 0.000000 3.603694 1.430799 3.854773 0.000000 3.082617 2.391988 2.492838 1.529769 0.000000 4.628356 2.400618 4.316109 1.536440 2.518283 0.000000 4.665315 2.417491 4.446976 1.537394 2.523536 2.531209 0.000000 5.657365 2.974129 5.780769 2.546530 3.890386 1.529799 2.954126 0.000000 5.685699 2.985877 5.878874 2.546249 3.893103 2.954184 1.529329 2.523485 0.000000 6.376972 3.556665 6.173816 2.971577 4.365945 2.527378 2.526512 1.525200 1.525305 0.000000 4.479336 3.784108 1.460091 2.562433 1.543746 2.982670 3.113872 4.384936 4.475117 4.713839 0.000000 2.725960 2.893305 2.952027 2.513763 1.523180 3.873111 2.948936 5.059083 4.393152 5.277341 2.518143 0.000000 1.725975 3.072426 3.972922 3.308387 2.523273 4.667956 3.912989 5.766420 5.174645 6.122756 3.746084 1.380077 0.000000 4.016492 3.947676 3.096827 3.322899 2.481905 4.655092 3.144546 5.742272 4.606826 5.629398 2.806397 1.381537 2.415992 0.000000 6.220148 6.145761 1.463215 4.964948 3.790108 5.191915 5.335455 6.564487 6.678784 6.830789 2.402528 4.277831 5.374675 4.101369 0.000000 4.434396 5.070226 1.463351 4.306220 2.919801 4.577484 5.285150 6.105494 6.650679 6.812987 2.402642 3.515555 4.146626 4.090977 2.402623 0.000000 2.690126 4.231516 4.889744 4.530868 3.798167 5.971404 4.825993 6.983220 6.034592 7.167942 4.847080 2.390831 1.394933 2.789632 6.183014 5.161160 0.000000 4.515485 4.904024 4.209129 4.541450 3.770833 5.961323 4.226915 6.963240 5.555335 6.751355 4.163830 2.391737 2.789790 1.394882 5.115184 5.116632 2.415869 0.000000 3.992766 5.021034 4.987614 5.036740 4.283983 6.521634 4.956645 7.508876 6.201546 7.444875 5.014651 2.761217 2.416105 2.415961 6.071992 5.579471 1.394847 1.394807 0.000000 2.615375 2.551596 2.717584 2.113232 1.095133 2.711181 3.440835 4.145991 4.653602 4.943573 2.140434 2.148577 2.652243 3.334658 4.081034 2.548186 4.021220 4.500642 4.772955 0.000000 4.371033 2.619312 4.465299 2.175796 2.787307 1.096813 3.483917 2.145723 3.937242 3.462077 3.354576 4.192634 4.774145 5.186711 5.414853 4.365436 6.146899 6.472509 6.880042 2.525103 0.000000 5.359515 3.365632 3.943140 2.194321 2.768769 1.093379 2.848422 2.108435 3.368510 2.778975 2.617309 4.190588 5.197719 4.751587 4.547553 4.349584 6.476468 6.124202 6.869479 3.075104 1.769373 0.000000 5.376884 3.375596 4.074510 2.191052 2.755372 2.857247 1.094571 3.388048 2.130430 2.806076 2.758526 3.253163 4.451061 3.108953 4.703829 5.123573 5.321627 4.263051 5.244147 3.766793 3.869927 2.742684 0.000000 4.464116 2.647330 4.729654 2.193345 2.836879 3.491057 1.095153 3.923457 2.106033 3.434497 3.596731 2.659795 3.463350 2.658776 5.696346 5.612827 4.117900 3.468625 4.120179 3.783367 4.330826 3.878308 1.771090 0.000000 5.401570 2.713520 6.399571 2.849347 4.256232 2.161959 3.384142 1.096896 2.820798 2.155404 5.054288 5.281426 5.743283 6.108692 7.335823 6.592140 6.924693 7.230569 7.589434 4.375230 2.440394 3.023333 4.074624 4.166061 0.000000 6.500359 3.966762 6.287567 3.488172 4.671705 2.160161 3.939498 1.096087 3.467790 2.156076 4.946358 5.967433 6.706884 6.647460 6.922203 6.521752 7.970880 7.920893 8.509660 4.813247 2.485397 2.385950 4.194717 4.957864 1.759564 0.000000 6.542713 3.981978 6.441081 3.488242 4.676171 3.940020 2.159690 3.467536 1.096070 2.155787 5.082479 4.991846 5.829636 4.921775 7.106378 7.373194 6.523322 5.726484 6.477522 5.546674 4.970110 4.174375 2.408884 2.440873 3.817480 4.289029 0.000000 5.432564 2.726556 6.493333 2.848560 4.258440 3.382826 2.162604 2.820147 1.096938 2.155181 5.137089 4.606014 5.110345 4.985280 7.444163 7.129204 5.903619 5.795632 6.212086 4.886175 4.184180 4.056561 3.040037 2.394695 2.675601 3.817235 1.759802 0.000000 6.965751 4.294259 5.963544 3.388545 4.553605 2.819841 2.817930 2.154770 2.154561 1.097036 4.532468 5.531021 6.555678 5.704964 6.396204 6.725294 7.600644 6.880348 7.742830 5.208935 3.810919 2.626997 2.655009 3.790635 3.057223 2.450749 2.450218 3.056898 0.000000 7.189886 4.306931 7.268936 3.960419 5.410071 3.472520 3.471744 2.156891 2.156882 1.095840 5.809105 6.265325 7.022002 6.613071 7.909172 7.881327 8.018686 7.663072 8.307036 5.941778 4.281270 3.768499 3.796431 4.245164 2.451010 2.499434 2.498649 2.450831 1.761892 0.000000 5.030214 4.060602 2.061526 2.800351 2.172897 2.609669 3.513747 3.998130 4.637702 4.512593 1.095763 3.465733 4.596878 3.879031 2.627954 2.598755 5.800534 5.249979 6.071411 2.449455 2.865179 1.977686 3.135381 4.238395 4.769948 4.340132 5.313264 5.348418 4.238794 5.578678 0.000000 5.212002 4.174954 2.108193 2.838237 2.213390 3.323725 2.811808 4.495372 4.133083 4.465943 1.093948 2.865502 4.227207 2.671431 2.582719 3.355997 5.163551 3.991272 5.068849 3.077048 3.971259 2.825812 2.123029 3.268885 5.267002 5.081832 4.529733 4.942061 4.126118 5.544291 1.731111 0.000000 2.816973 0.971714 5.165183 1.972992 2.723267 3.230553 2.439556 3.707635 3.043407 3.977063 4.151856 2.696062 2.697830 3.616288 6.456589 5.481680 3.629843 4.355965 4.361663 3.058077 3.566249 4.108194 3.462182 2.248209 3.425394 4.760528 3.878534 2.641080 4.724707 4.672351 4.631771 4.412993 0.000000 4.913256 4.381501 2.940926 3.446924 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2.090137 2.933090 2.194086 3.782791 2.822364 4.977085 4.299186 4.897704 1.105925 2.805294 4.162140 2.781955 2.534603 3.396816 5.155901 4.101073 5.131300 3.088515 4.377865 3.430013 2.269357 2.899670 5.603826 5.704412 4.673925 4.987898 4.659872 5.974534 1.782833 0.000000 3.486953 0.992567 5.053716 2.030725 2.617304 3.263786 2.721214 3.846252 3.386547 4.261585 4.038245 2.417189 2.770874 3.053412 6.296923 5.585015 3.600705 3.816567 4.050278 3.026382 3.457088 4.138787 3.708956 2.574841 3.504831 4.870862 4.244216 2.967262 4.988781 5.002168 4.550216 4.226607 0.000000 5.003908 4.001527 3.458754 3.348925 2.770767 4.762321 3.007368 5.753855 4.416266 5.554299 2.816523 2.172256 3.402392 1.094828 4.042576 4.750044 3.905651 2.163313 3.429453 3.802459 5.316082 4.872290 3.076276 2.283182 6.038808 6.718650 4.675812 4.734346 5.661394 6.511170 3.756740 2.163307 3.519855 0.000000 6.357786 6.352362 2.122089 5.136281 4.030182 5.836120 5.082170 7.122276 6.526501 7.062384 2.674650 4.273826 5.352731 4.026222 1.105067 3.399479 6.089997 4.943890 5.915370 4.626755 6.259477 5.287444 4.406923 5.017599 7.807492 7.719718 6.766816 7.247347 6.653763 8.131159 3.200447 2.283443 6.261975 3.493059 0.000000 6.589077 6.668363 2.181406 5.325129 4.296615 5.543444 5.516418 6.852394 6.837693 6.978733 2.796876 5.037460 6.048684 5.232749 1.120785 2.805327 7.038183 6.338317 7.168274 4.578358 5.849469 4.757453 4.737169 5.798923 7.668982 7.208981 7.196335 7.651100 6.424636 8.043535 2.728484 2.926140 6.828242 4.785767 1.800703 0.000000 6.237101 7.115251 2.120203 5.987981 4.624304 6.492182 6.328419 7.931108 7.802562 8.167876 3.399667 4.870714 5.605222 4.975784 1.104646 2.664651 6.339010 5.780077 6.421525 4.836256 6.637706 5.922247 5.750152 6.361935 8.589144 8.405961 8.207313 8.462028 7.782969 9.266293 3.833324 3.555409 7.067857 4.776056 1.787174 1.798431 0.000000 4.693674 6.408890 2.114292 5.526286 4.066835 5.774242 6.419357 7.310819 7.830086 7.985997 3.419138 4.457075 4.750914 5.191555 2.631609 1.104355 5.671065 6.048197 6.267324 3.716467 5.523859 5.374791 6.115931 6.626515 7.824155 7.673240 8.515401 8.318925 7.786492 9.074001 3.754017 4.195469 6.483017 5.390514 3.627962 3.072030 2.368048 0.000000 4.854977 5.727026 2.175332 4.665118 3.542072 4.503172 5.584827 5.969298 6.822573 6.692149 2.797906 4.519936 5.083358 5.412131 2.821490 1.120808 6.291465 6.561281 6.950131 3.112990 4.285349 3.919428 5.196989 6.073223 6.616014 6.171876 7.546578 7.410626 6.399470 7.746479 2.591187 3.747063 6.060616 5.433367 3.838180 2.721993 3.150260 1.800640 0.000000 3.150795 4.844836 2.133634 4.153271 2.779177 4.364679 5.322160 5.898425 6.634762 6.755926 2.768755 3.333871 3.513500 4.441297 3.402050 1.102766 4.678879 5.416761 5.522472 2.113964 3.955737 4.216179 5.266369 5.611016 6.272697 6.305357 7.462724 6.981876 6.748283 7.809440 3.120244 3.782891 4.999443 4.809508 4.229105 3.843061 3.635320 1.778761 1.802104 0.000000 2.848513 5.034593 5.740927 5.611237 4.762805 6.750524 6.469978 7.811720 7.561387 8.446097 5.839836 3.468919 2.173005 3.904812 6.938327 5.930884 1.093795 3.438306 2.184931 4.711965 6.459668 7.357312 7.104484 5.980211 7.504945 8.671774 8.283143 7.228727 8.996131 9.278353 6.784175 6.170841 4.313599 4.999183 7.025897 7.887600 7.090670 6.182162 6.897686 5.175100 0.000000 5.723730 5.473704 5.284628 5.377383 4.751267 6.899546 5.130873 7.809279 6.302044 7.636482 5.078216 3.466596 3.888801 2.172928 5.801926 6.431395 3.434567 1.095195 2.180178 5.572262 7.292081 7.197148 5.434832 4.153605 7.844085 8.845354 6.464825 6.290941 7.917714 8.475077 6.124063 4.555716 4.639926 2.484550 5.184882 6.755239 6.186249 6.796030 7.341014 6.337049 4.350363 0.000000 4.935641 5.900347 6.219020 6.269461 5.504118 7.705996 6.558638 8.678422 7.672728 8.885860 6.257251 3.974346 3.426621 3.441871 7.060980 6.923037 2.173538 2.186870 1.095060 5.927737 7.759992 8.208627 7.097603 5.722808 8.472226 9.679886 8.093640 7.400144 9.358694 9.700392 7.335522 6.142811 4.976626 4.338734 6.763612 8.103028 7.229963 7.141677 7.952885 6.496113 2.516326 2.525045 0.000000 0.3973229 0.2567297 0.2238870 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= 238 239 239 240 240 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 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= 13861 NPrTT= 68366 LenC2= 12666 LenP2D= 40218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.01D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1212.52948463848 -1212.64006631107 -0.110581672586 -1212.95410786776 -0.314041556690 -1212.95654697981 -0.002439112055 -1212.97510127818 -0.018554298369 -1212.97581867732 -0.000717399138 -1212.97585817590 -0.000039498580 -1212.97586312318 -0.000004947278 -1212.97602247209 -0.000159348913 -1212.97602310328 -0.000000631190 -1212.97602300522 0.000000098060 -1212.97602325494 -0.000000249720 -1212.97602326279 -0.000000007845 -1212.97602326350 -0.000000000715 -1212.97602326356 -0.000000000057 -1212.97602326357 -0.000000000014 -1212.97602326 16 1.209175654747e+03 -6.283573034403e+03 2.142256747211e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.17690170e-02 4.98892404e-01 9.95674240e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 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 -0.003384704 -0.002905422 -0.046605990 -0.022746800 -0.009613118 -0.021145698 0.011515515 -0.000652833 0.003694759 -0.003468525 0.016602747 0.020075187 0.011808800 0.013597325 0.008326357 -0.011013329 -0.006134722 -0.003576205 -0.012673944 -0.007477748 0.005892193 -0.003432211 -0.004286418 -0.004616539 -0.004951928 -0.000940882 0.000212509 -0.004575191 -0.002058826 0.000806698 -0.002175640 -0.000046313 -0.007709241 -0.037598838 0.034993438 -0.013930509 0.021237300 -0.010362188 0.025891435 0.020379842 -0.013826130 0.022623983 0.008654133 -0.002706266 0.006183361 0.017380943 -0.000221892 -0.002624517 0.011177165 -0.012546281 -0.005724039 0.002671678 0.000581397 0.012580112 0.007935474 -0.005915829 0.002549825 -0.000529372 -0.000879353 -0.006463561 0.005259784 0.001909791 -0.005786745 0.005923209 0.005531680 0.004340799 0.003106407 0.006673518 0.003183619 0.011427646 -0.000125037 0.000128200 0.000361910 -0.005340639 -0.003624918 -0.005028772 0.005136952 -0.002788419 0.000109786 -0.002678010 0.007219110 -0.000509843 -0.005575201 -0.004337349 -0.000495644 0.006970067 0.005686653 -0.007172917 -0.002458536 0.001485760 -0.014769015 0.004753824 -0.006778846 0.002777498 -0.002812930 0.007102076 0.008400096 -0.013191735 0.004714024 -0.005502093 0.007803542 -0.002441725 -0.002366467 -0.002500941 0.005735991 -0.010827896 0.011089152 -0.002629890 0.004851939 0.002488611 -0.002468090 0.003816960 0.004506847 0.002175935 -0.012348778 0.005847215 -0.007000844 -0.001907444 -0.006683806 -0.002245067 0.001282986 -0.002905910 -0.005097384 0.002333381 0.000383285 0.006139205 0.005066901 -0.004022424 0.000847782 0.046605990 0.010229059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1213.00857902380 -1213.00859931666 -0.000020292859 -1213.00859910706 0.000000209597 -1213.00859945439 -0.000000347330 -1213.00859947578 -0.000000021387 -1213.00859947945 -0.000000003675 -1213.00859947956 -0.000000000111 -1213.00859947957 -0.000000000001 -1213.00859948 8 1.207716993006e+03 -6.187070044029e+03 2.094826851732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74383 1.22402 0.97481 1.00977 1.08777 0.93293 1.80245 1.80218 1.78285 0.22744 0.22767 0.22898 0.91801 0.91229 0.66865 0.95700 0.96895 0.60002 1.13236 0.85939 0.94274 0.93918 1.17297 1.01811 1.24307 0.39182 0.29045 0.47280 1.15938 0.83092 0.82979 0.74085 1.09225 1.02042 0.90000 0.28086 0.19435 0.02117 1.17455 0.81384 0.73641 0.55194 0.88022 0.72022 0.87285 -0.01819 -0.05897 0.00456 1.17429 0.81382 0.71293 0.69906 0.84854 0.85109 0.93484 -0.00530 0.03165 0.17059 1.17428 0.81411 0.72340 0.64076 0.86562 0.89543 0.90525 0.08027 0.18777 0.19237 1.17428 0.81412 0.71957 0.66542 0.88803 0.90761 0.87082 0.12462 0.21354 0.13759 1.17428 0.81424 0.72145 0.63781 0.86705 0.92034 0.87125 0.10772 0.18808 0.10530 1.17429 0.81422 0.72133 0.63644 0.84701 0.90295 0.90597 0.05539 0.17746 0.15927 1.17431 0.81427 0.72358 0.62156 0.88986 0.89989 0.86134 0.15255 0.17577 0.07730 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0.51326 0.26256 0.51306 0.26790 0.50845 0.30511 0.51407 0.24170 0.51175 0.23209 0.51574 0.25404 0.51490 0.25078 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 Cl O 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 -0.069624 -0.462889 -0.070000 0.322579 -0.231505 -0.479237 -0.515597 -0.407534 -0.394331 -0.390429 -0.442478 0.607170 -0.388833 -0.353227 -0.618824 -0.634489 -0.236465 -0.268914 -0.236082 0.236799 0.220033 0.195192 0.204229 0.224821 0.231141 0.188239 0.189185 0.214030 0.182063 0.202303 0.199234 0.212139 0.338582 0.228413 0.222494 0.187221 0.224182 0.219036 0.186442 0.244232 0.256158 0.230221 0.234320 0.00000 2.95421218e-01 5.29648638e-01 1.06784431e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7509 1.3462 2.7142 3.1214 -120.9893 -117.5601 -122.3814 -7.3427 1.1874 -3.5772 -0.6791 2.7502 -2.0712 -7.3427 1.1874 -3.5772 3.1169 1.7039 65.4256 21.6413 -24.8888 20.5861 2.9768 1.2306 18.2502 -0.2444 -4043.8762 -2220.5390 -1434.2141 -100.4437 169.6777 11.4016 -10.0133 193.8396 -26.1610 -975.2480 -912.0591 -622.8792 -22.7779 43.1504 -13.3500 0 -1213.0085995 9.484E-9 1.196E-5 -0.5048579,2.0447086,-1.5398507,-5.4590929,0.8827745,-2.6595267 C01 [X(C16H24Cl1N1O1)] 0.2954212 0.5296486 1.0678443 @ -0.000001088 -0.000003097 0.000003138 0.000000067 0.000000236 0.000009918 -0.000006567 0.000000901 -0.000015131 0.000010275 0.000028588 -0.000023540 -0.000068167 0.000004775 0.000033322 0.000035992 -0.000000986 0.000016083 0.000019823 0.000004237 0.000008989 -0.000005566 -0.000018693 0.000008539 -0.000025387 -0.000001102 0.000000764 0.000009758 0.000006087 0.000010024 0.000002934 -0.000016153 -0.000004527 0.000040423 -0.000034048 0.000018275 -0.000021008 0.000011650 -0.000006128 0.000006484 0.000006181 -0.000014761 0.000001617 -0.000015450 -0.000016657 -0.000004584 0.000006360 0.000007709 0.000007654 -0.000005273 0.000011426 -0.000003224 0.000007895 -0.000003255 -0.000001326 -0.000004540 -0.000015660 -0.000001396 -0.000009720 -0.000013184 -0.000001787 -0.000001808 -0.000001409 -0.000010922 -0.000003241 0.000003003 0.000001503 0.000007824 0.000006206 -0.000009214 -0.000001975 -0.000007321 -0.000004941 0.000002619 0.000006447 -0.000002434 0.000007241 0.000001082 0.000007564 0.000007827 0.000004935 0.000006626 -0.000001245 0.000005203 -0.000002237 0.000004210 0.000003665 0.000001866 -0.000000526 0.000005170 0.000000254 -0.000006332 -0.000005012 0.000003690 0.000004995 0.000000858 -0.000003830 0.000005056 -0.000007674 0.000003881 -0.000003659 0.000002638 0.000002117 0.000002408 -0.000003150 -0.000001761 0.000007453 -0.000006081 0.000006127 0.000002581 -0.000004698 0.000009419 -0.000008002 -0.000008363 0.000003618 0.000005047 -0.000000793 -0.000006789 0.000001568 -0.000002511 -0.000003927 -0.000002683 -0.000004951 0.000003763 0.000001255 -0.000001521 0.000000699 0.000001539 -0.000001070 257.63029999999986 AuxInfo=1/0/N:15,16,10,18,19,8,9,14,17,6,7,11,12,5,13,4,1,3,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,13.3,15.3/rA:43ClONCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s6;s7;s8s9;s3s5;s5;s1s12;s12;s3;s3;s13;s14;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000132499 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H24ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.63029999999986 0 1 AuxInfo=1/0/N:15,16,10,18,19,8,9,14,17,6,7,11,12,5,13,4,1,3,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,13.3,15.3/rA:43ClONCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s6;s7;s8s9;s3s5;s5;s1s12;s12;s3;s3;s13;s14;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13575.inp" -scrdir="/scratch/" chk=000132499-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 000132499 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 35 16 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 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000400 0.000083 0.098888 0.026359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.689602e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1671.5176319239 246 564 246 76 76 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 0 257.63029999999986 AuxInfo=1/0/N:15,16,10,18,19,8,9,14,17,6,7,11,12,5,13,4,1,3,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,13.3,15.3/rA:43ClONCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s6;s7;s8s9;s3s5;s5;s1s12;s12;s3;s3;s13;s14;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644780 0.000000 4.473403 5.027532 0.000000 4.035918 1.486014 3.937360 0.000000 3.198645 2.498356 2.529249 1.587515 0.000000 4.651328 2.386895 4.492101 1.549400 2.573445 0.000000 5.390328 2.474279 4.517125 1.553556 2.636128 2.551044 0.000000 5.841072 2.909808 5.973454 2.572145 3.967886 1.546384 2.981204 0.000000 6.434553 2.969056 5.994480 2.569020 4.005604 2.977311 1.547720 2.541210 0.000000 6.842400 3.531668 6.351259 3.008277 4.483000 2.554438 2.553011 1.546328 1.546114 0.000000 4.421680 3.891614 1.479483 2.618169 1.552295 3.237310 3.081817 4.633451 4.528992 4.894619 0.000000 2.835960 2.863150 3.032268 2.593830 1.529979 3.907436 3.315463 5.132542 4.693302 5.525655 2.551267 0.000000 1.837072 3.322916 3.895570 3.560332 2.590035 4.707561 4.517058 5.895272 5.736630 6.512572 3.743823 1.418716 0.000000 4.126009 3.689149 3.518662 3.355077 2.578717 4.823577 3.437976 5.891750 4.822818 5.932747 3.067115 1.423967 2.405185 0.000000 5.921733 6.283717 1.476495 5.061884 3.827084 5.556795 5.306874 6.945302 6.752775 7.103647 2.446642 4.269885 5.216112 4.379685 0.000000 4.171214 5.425387 1.476836 4.479040 3.092307 4.674013 5.411105 6.208912 6.780667 6.891793 2.478948 3.744038 4.213903 4.599403 2.446848 0.000000 2.762826 4.364627 4.923437 4.778249 3.900100 6.032203 5.515800 7.121440 6.682029 7.631633 4.921351 2.490314 1.409986 2.811245 6.089046 5.323504 0.000000 4.628720 4.645997 4.623034 4.618425 3.885865 6.119224 4.653303 7.113252 5.898126 7.130673 4.416058 2.483222 2.793703 1.409455 5.376793 5.635099 2.439160 0.000000 4.091811 4.933028 5.233798 5.212922 4.409087 6.639141 5.569625 7.659667 6.748773 7.902419 5.195649 2.879306 2.433396 2.444339 6.162032 5.953031 1.411331 1.413245 0.000000 2.555632 2.747643 2.748065 2.141816 1.105190 2.584627 3.511034 4.063731 4.701706 4.915925 2.166540 2.132465 2.637122 3.441250 4.174369 2.735989 4.043482 4.610477 4.854662 0.000000 4.050664 2.577072 4.611306 2.165856 2.760116 1.106401 3.495935 2.188925 3.964851 3.512458 3.609203 4.024532 4.525630 5.175923 5.819914 4.465745 5.884725 6.400444 6.704548 2.313229 0.000000 5.228146 3.363443 4.093327 2.179077 2.786356 1.107847 2.848449 2.181153 3.411978 2.845022 2.877902 4.276632 5.227428 5.099566 4.955373 4.280593 6.583143 6.476101 7.120390 2.845008 1.787565 0.000000 5.945064 3.432645 4.140653 2.186149 2.862766 2.840730 1.108781 3.393993 2.174875 2.821331 2.708203 3.730272 5.064751 3.750944 4.674245 5.131833 6.104971 5.046234 6.095164 3.761947 3.847024 2.690513 0.000000 5.407937 2.742659 4.655967 2.191175 2.875601 3.509978 1.107654 3.982326 2.187119 3.511178 3.374116 3.015950 4.209826 2.740120 5.406827 5.709892 4.978774 3.790092 4.801830 3.879215 4.329778 3.857570 1.785261 0.000000 5.638583 2.581060 6.544473 2.845500 4.286047 2.169511 3.382885 1.105750 2.808240 2.177814 5.243181 5.223000 5.779482 6.022597 7.643091 6.741053 6.910318 7.112161 7.508238 4.313345 2.476540 3.083495 4.065365 4.202697 0.000000 6.481825 3.902181 6.525376 3.522867 4.752889 2.182049 3.984882 1.107454 3.507637 2.194218 5.269809 6.032590 6.749340 6.870177 7.440621 6.585759 8.028501 8.127157 8.646549 4.683618 2.534091 2.487310 4.218616 5.030290 1.784783 0.000000 7.385249 3.977453 6.567469 3.523122 4.812790 3.987488 2.184109 3.508884 1.107543 2.195624 5.120716 5.388373 6.513152 5.253594 7.140696 7.499255 7.353520 6.242290 7.229987 5.620294 5.020183 4.249275 2.490677 2.515344 3.820870 4.360672 0.000000 6.260064 2.639394 6.558242 2.833872 4.314325 3.364724 2.175141 2.799575 1.106756 2.174654 5.142346 4.771173 5.604775 4.941603 7.458493 7.279601 6.435335 5.851470 6.540557 4.927789 4.161779 4.067900 3.084197 2.496297 2.612195 3.815207 1.785423 0.000000 7.323665 4.282895 6.140261 3.410166 4.664811 2.836495 2.827909 2.185432 2.183836 1.110989 4.717365 5.840379 6.955840 6.186227 6.697669 6.713814 8.125695 7.463045 8.347252 5.131577 3.853608 2.677459 2.642663 3.836158 3.094678 2.511577 2.515539 3.092028 0.000000 7.718389 4.288927 7.458244 4.016343 5.539801 3.514856 3.514180 2.190618 2.190097 1.107140 6.000890 6.514011 7.435567 6.883697 8.196756 7.976226 8.501291 8.010807 8.757493 5.936174 4.353736 3.850946 3.827536 4.352749 2.505192 2.538927 2.535684 2.504358 1.781464 0.000000 5.032843 4.167573 2.158383 2.755087 2.186486 2.824355 3.197981 4.156636 4.423013 4.445786 1.121281 3.507046 4.643548 4.101782 2.832567 2.744013 5.908655 5.482871 6.261658 2.533811 3.263177 2.128854 2.637325 3.801430 4.941219 4.610101 5.027147 5.168353 4.095408 5.538424 0.000000 5.181599 4.213271 2.090137 2.933091 2.194085 3.782791 2.822364 4.977085 4.299186 4.897704 1.105925 2.805294 4.162140 2.781956 2.534604 3.396816 5.155901 4.101074 5.131300 3.088515 4.377865 3.430012 2.269358 2.899670 5.603825 5.704412 4.673925 4.987899 4.659872 5.974534 1.782832 0.000000 3.486953 0.992567 5.053716 2.030725 2.617305 3.263786 2.721213 3.846252 3.386547 4.261585 4.038244 2.417189 2.770873 3.053412 6.296923 5.585015 3.600704 3.816567 4.050277 3.026382 3.457088 4.138787 3.708956 2.574841 3.504831 4.870862 4.244217 2.967263 4.988781 5.002168 4.550216 4.226607 0.000000 5.003908 4.001527 3.458754 3.348926 2.770768 4.762321 3.007367 5.753855 4.416266 5.554299 2.816524 2.172256 3.402392 1.094829 4.042577 4.750044 3.905651 2.163312 3.429453 3.802459 5.316082 4.872290 3.076276 2.283182 6.038808 6.718651 4.675812 4.734346 5.661394 6.511170 3.756741 2.163307 3.519855 0.000000 6.357787 6.352362 2.122090 5.136282 4.030182 5.836120 5.082170 7.122276 6.526501 7.062383 2.674651 4.273827 5.352731 4.026222 1.105066 3.399479 6.089997 4.943890 5.915370 4.626755 6.259478 5.287444 4.406924 5.017599 7.807492 7.719719 6.766817 7.247348 6.653763 8.131159 3.200447 2.283444 6.261975 3.493060 0.000000 6.589078 6.668363 2.181406 5.325129 4.296615 5.543444 5.516418 6.852394 6.837693 6.978732 2.796876 5.037460 6.048683 5.232749 1.120785 2.805327 7.038183 6.338316 7.168273 4.578358 5.849469 4.757453 4.737170 5.798923 7.668982 7.208982 7.196335 7.651101 6.424637 8.043536 2.728484 2.926139 6.828242 4.785767 1.800702 0.000000 6.237102 7.115251 2.120202 5.987981 4.624304 6.492181 6.328418 7.931107 7.802562 8.167875 3.399667 4.870714 5.605223 4.975784 1.104645 2.664651 6.339010 5.780077 6.421525 4.836256 6.637706 5.922247 5.750152 6.361935 8.589144 8.405960 8.207313 8.462029 7.782969 9.266294 3.833324 3.555409 7.067857 4.776057 1.787173 1.798430 0.000000 4.693674 6.408890 2.114292 5.526287 4.066835 5.774242 6.419357 7.310820 7.830086 7.985997 3.419138 4.457075 4.750914 5.191555 2.631609 1.104355 5.671065 6.048197 6.267323 3.716467 5.523859 5.374791 6.115932 6.626515 7.824155 7.673240 8.515402 8.318926 7.786492 9.074001 3.754017 4.195469 6.483017 5.390515 3.627962 3.072030 2.368048 0.000000 4.854977 5.727026 2.175332 4.665118 3.542071 4.503172 5.584826 5.969297 6.822573 6.692149 2.797906 4.519935 5.083358 5.412131 2.821491 1.120809 6.291465 6.561281 6.950130 3.112989 4.285349 3.919428 5.196989 6.073223 6.616014 6.171876 7.546578 7.410627 6.399471 7.746479 2.591187 3.747062 6.060615 5.433367 3.838181 2.721994 3.150260 1.800640 0.000000 3.150795 4.844836 2.133634 4.153271 2.779177 4.364679 5.322159 5.898425 6.634762 6.755926 2.768755 3.333871 3.513501 4.441297 3.402051 1.102766 4.678880 5.416761 5.522472 2.113963 3.955737 4.216179 5.266369 5.611016 6.272697 6.305357 7.462725 6.981877 6.748284 7.809441 3.120244 3.782891 4.999443 4.809509 4.229106 3.843061 3.635320 1.778761 1.802104 0.000000 2.848513 5.034593 5.740928 5.611237 4.762806 6.750524 6.469978 7.811720 7.561387 8.446097 5.839836 3.468919 2.173005 3.904811 6.938327 5.930884 1.093795 3.438306 2.184931 4.711965 6.459667 7.357312 7.104484 5.980211 7.504945 8.671774 8.283144 7.228727 8.996131 9.278354 6.784174 6.170842 4.313598 4.999184 7.025898 7.887600 7.090670 6.182162 6.897686 5.175100 0.000000 5.723730 5.473704 5.284628 5.377384 4.751267 6.899546 5.130873 7.809279 6.302045 7.636481 5.078216 3.466596 3.888800 2.172929 5.801926 6.431394 3.434566 1.095194 2.180178 5.572262 7.292080 7.197148 5.434832 4.153605 7.844085 8.845355 6.464826 6.290941 7.917714 8.475078 6.124063 4.555716 4.639926 2.484551 5.184882 6.755238 6.186249 6.796030 7.341014 6.337049 4.350363 0.000000 4.935640 5.900347 6.219020 6.269462 5.504118 7.705996 6.558638 8.678422 7.672728 8.885859 6.257251 3.974347 3.426620 3.441871 7.060981 6.923036 2.173538 2.186871 1.095060 5.927737 7.759992 8.208627 7.097602 5.722808 8.472226 9.679886 8.093641 7.400144 9.358694 9.700392 7.335522 6.142812 4.976626 4.338734 6.763613 8.103028 7.229964 7.141677 7.952885 6.496113 2.516326 2.525045 0.000000 C16H24ClNO 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 0 257.63029999999986 AuxInfo=1/0/N:15,16,10,18,19,8,9,14,17,6,7,11,12,5,13,4,1,3,2/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,13.3,15.3/rA:43ClONCCCCCCCCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s6;s7;s8s9;s3s5;s5;s1s12;s12;s3;s3;s13;s14;s17s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3973229 0.2567297 0.2238870 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= 68366 LenC2= 12666 LenP2D= 40218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.01D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 240 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1212.60465024248 -1212.69469771149 -0.090047469003 -1212.98600013162 -0.291302420131 -1212.99014610748 -0.004145975866 -1213.00751973255 -0.017373625064 -1213.00844694915 -0.000927216599 -1213.00851318604 -0.000066236898 -1213.00852232125 -0.000009135200 -1213.00848774327 0.000034577979 -1213.00848964468 -0.000001901416 -1213.00848850325 0.000001141437 -1213.00849048441 -0.000001981167 -1213.00849050517 -0.000000020753 -1213.00849050560 -0.000000000432 -1213.00849050567 -0.000000000076 -1213.00849050567 0.000000000005 -1213.00849051 16 1.207717575639e+03 -6.187070680173e+03 2.094826982104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203548 IEndB= 203548 NGot= 402653184 MDV= 402527039 LenX= 402527039 LenY= 402466082 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 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= 1.29D-14 1.00D-09 XBig12= 2.90D+02 8.78D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 5.12D+01 1.64D+00. 129 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.31D-01 6.34D-02. 129 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.30D-04 8.09D-04. 63 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.36D-08 8.45D-06. 4 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 8.52D-13 1.20D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 9.32D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 585 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.537 20.069 168.991 7.140 4.656 188.129 306.344 56.603 276.287 10.312 -1.245 367.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6267.600S 2017-07-15T07:24:26.000+02:00 -100.69955 -18.74470 -13.98826 -9.96671 -9.95441 -9.93024 -9.92278 -9.92036 -9.91855 -9.91597 -9.91525 -9.91000 -9.90891 -9.90535 -9.88875 -9.88366 -9.88246 -9.88184 -9.87808 -9.17856 -7.00414 -6.99077 -6.99030 -0.91562 -0.83614 -0.80896 -0.75834 -0.74391 -0.71870 -0.67699 -0.66654 -0.66313 -0.64142 -0.63435 -0.59592 -0.55573 -0.54871 -0.53682 -0.52803 -0.50838 -0.48684 -0.46369 -0.43980 -0.42948 -0.42392 -0.41650 -0.41035 -0.40790 -0.39427 -0.38902 -0.38334 -0.38136 -0.37250 -0.35815 -0.34788 -0.34316 -0.33771 -0.33032 -0.32828 -0.32677 -0.32426 -0.31996 -0.31905 -0.30652 -0.29525 -0.29113 -0.28767 -0.27862 -0.26448 -0.26352 -0.25968 -0.24684 -0.23330 -0.22052 -0.20676 -0.15861 -0.05125 -0.04629 -0.01520 0.05601 0.06727 0.08000 0.08581 0.09424 0.10103 0.10550 0.10746 0.11168 0.11384 0.12036 0.12530 0.12630 0.12773 0.13511 0.13974 0.14123 0.15473 0.16002 0.16679 0.17268 0.17685 0.18202 0.18294 0.18758 0.19459 0.19747 0.20248 0.20615 0.20827 0.21645 0.22282 0.22419 0.22815 0.23275 0.23560 0.24292 0.24824 0.25238 0.25580 0.26009 0.28109 0.29115 0.29221 0.30045 0.30399 0.30858 0.31131 0.32785 0.33272 0.34007 0.34872 0.35043 0.35641 0.36150 0.36224 0.36688 0.36922 0.37489 0.37798 0.38383 0.39356 0.39931 0.40884 0.41145 0.43025 0.43340 0.44192 0.44631 0.45241 0.45877 0.47560 0.47955 0.48635 0.49063 0.50315 0.51325 0.53607 0.54312 0.54745 0.55679 0.57793 0.58058 0.59793 0.61011 0.62190 0.65359 0.67777 0.68279 0.69591 0.70900 0.72645 0.72977 0.74836 0.76298 0.77413 0.80713 0.82946 0.84999 0.86427 0.87296 0.88055 0.90287 0.90721 0.92294 0.93842 0.95348 0.97342 0.98232 0.99299 1.00099 1.00325 1.02261 1.02611 1.03578 1.05890 1.06650 1.07958 1.10864 1.11531 1.12348 1.12978 1.14644 1.14910 1.16030 1.17089 1.17578 1.18450 1.19340 1.22194 1.23187 1.26953 1.28013 1.28420 1.31167 1.34162 1.34669 1.37579 1.42552 1.45285 1.47835 1.51484 1.57518 1.81750 5.89704 5.91906 5.94262 8.87252 22.32183 22.49615 22.53363 22.54348 22.56799 22.59693 22.60303 22.62325 22.64266 22.66115 22.67205 22.68552 22.70203 22.71763 22.74503 22.78367 31.54888 41.59051 217.78083 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 Cl O 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 -0.069577 -0.462973 -0.069994 0.323122 -0.231791 -0.479276 -0.515594 -0.407630 -0.394313 -0.390264 -0.442217 0.607484 -0.389048 -0.353295 -0.618773 -0.634509 -0.236432 -0.268970 -0.236013 0.236760 0.220013 0.195150 0.204118 0.224784 0.231128 0.188237 0.189169 0.213982 0.181998 0.202274 0.199186 0.212062 0.338579 0.228407 0.222479 0.187197 0.224164 0.219038 0.186435 0.244217 0.256163 0.230238 0.234283 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 Cl O N C C C C C C C C C C C C C C C C -0.069577 -0.124394 -0.069994 0.323122 0.004969 -0.064112 -0.086692 0.011736 0.008839 -0.005993 -0.030969 0.607484 -0.389048 -0.124888 0.015067 0.015181 0.019731 -0.038731 -0.001729 0.00000 -1.65046952e-01 5.94980043e-01 -1.06150698e+00 2.01537402e+02 2.00694596e+01 1.68990547e+02 7.14009545e+00 4.65581988e+00 1.88129439e+02 -16.2384 -13.5447 -8.7224 0.0016 0.0019 0.0020 14.3585 38.1503 46.1107 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 1.5757 37.9245 45.8998 50.6717 66.2220 85.0826 129.4264 152.5338 184.3347 190.3590 208.2397 222.9038 232.5968 238.5545 252.9077 272.1862 287.0106 307.4393 313.8999 343.6451 369.1669 380.2214 404.0527 409.3106 446.6713 453.6684 476.7749 479.0402 503.3196 551.5118 601.8789 643.5233 665.2011 702.6971 748.7110 765.7590 771.4113 778.5102 815.6839 830.0686 848.8410 869.0013 907.2054 925.4867 929.4588 948.0626 953.1727 975.9074 985.7569 1009.7183 1025.3395 1036.4913 1038.2565 1048.8141 1052.9011 1065.9394 1076.7930 1091.8003 1093.7451 1120.2950 1127.6636 1135.1903 1145.7255 1158.9251 1171.2351 1185.8621 1202.0095 1234.2764 1253.9379 1258.9990 1265.2939 1266.9034 1288.3847 1295.5793 1316.8485 1328.9409 1336.4173 1340.9154 1343.2689 1352.2221 1364.6260 1369.7852 1384.2836 1421.3614 1425.4435 1444.7479 1447.4137 1456.2173 1457.5845 1460.2646 1462.1494 1464.8209 1466.6587 1472.2455 1474.1110 1481.1031 1486.7835 1571.9373 1602.2846 2834.6325 2842.2154 2859.1327 2956.4871 2969.2056 2979.5377 2987.0506 2991.2994 3011.6658 3016.5775 3026.3368 3027.9193 3033.1921 3035.5473 3041.6585 3049.0157 3060.2422 3076.4061 3089.1469 3132.6619 3147.1236 3160.0743 3174.1967 3528.9859 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