Gaussian 09 GINC-KIMIK2034 CBGUSER 000254729 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,8,13,14,6,7,4,5,11,12,3,1,2/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)/CRV:5.3,6.3,14.3,15.3,17.1,18.1/rA:39O1O1NCCCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s14;s15;s16;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10186.inp" -scrdir="/scratch/" chk=000254729.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254729 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 12 11 12 13 5 6 11 19 7 12 20 8 9 21 8 10 22 23 24 10 25 26 14 27 28 15 16 29 17 30 31 18 32 33 34 35 36 37 38 39 1.2052 1.2061 1.4307 1.4306 1.4848 1.5705 1.5648 1.5252 1.1071 1.5649 1.5244 1.1071 1.5649 1.5339 1.0937 1.565 1.5338 1.0937 1.0953 1.0973 1.3463 1.0711 1.0711 1.5453 1.1146 1.1147 1.5429 1.5423 1.1214 1.5263 1.1087 1.1072 1.5254 1.108 1.1086 1.0963 1.097 1.0957 1.1015 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 5 5 5 6 6 11 4 4 4 7 7 12 4 4 4 8 8 9 5 5 5 8 8 10 6 6 6 7 7 23 6 6 10 7 7 9 1 1 3 2 2 3 3 3 3 14 14 27 13 13 13 15 15 16 14 14 14 17 17 30 14 14 14 18 18 32 15 15 15 34 34 35 16 16 16 37 37 38 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 13 13 6 11 19 11 19 19 7 12 20 12 20 20 8 9 21 9 21 21 8 10 22 10 22 22 7 23 24 23 24 24 10 25 25 9 26 26 3 4 4 3 5 5 14 27 28 27 28 28 15 16 29 16 29 29 17 30 31 30 31 31 18 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 113.5478 123.3968 123.0155 103.076 105.6892 113.1923 113.1147 111.504 110.0141 103.0713 105.6251 113.2179 113.0717 111.5257 110.0693 101.3993 104.9334 114.6254 99.6619 117.1492 116.7938 101.382 104.9488 114.6201 99.667 117.1488 116.7964 93.4313 114.6833 113.3642 114.6833 113.3634 107.1378 107.6887 122.231 130.0781 107.6896 122.2302 130.0781 123.9227 128.5534 107.5236 123.7735 128.6216 107.6041 112.1095 108.1859 108.262 109.6829 110.728 107.7374 109.4557 112.549 107.8327 111.1817 108.2171 107.4379 112.6606 109.0937 110.1475 109.2753 110.0333 105.3631 114.6174 108.9317 108.7686 109.169 109.5033 105.4508 111.9743 111.6203 111.1669 106.9928 107.412 107.4206 111.4367 111.1353 112.0737 106.929 107.5386 107.4747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 12 12 13 13 11 11 13 13 11 11 11 12 12 12 6 6 6 11 11 11 19 19 19 5 5 5 11 11 11 19 19 19 5 5 6 6 19 19 4 4 4 12 12 12 20 20 20 4 4 7 7 20 20 4 4 4 9 9 9 21 21 21 4 4 8 8 21 21 5 5 5 10 10 10 22 22 22 5 5 8 8 22 22 6 6 25 25 3 3 3 27 27 27 28 28 28 13 13 13 16 16 16 29 29 29 13 13 13 15 15 15 29 29 29 14 14 14 30 30 30 31 31 31 14 14 14 32 32 32 33 33 33 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 1 4 1 4 2 5 2 5 14 27 28 14 27 28 7 12 20 7 12 20 7 12 20 8 9 21 8 9 21 8 9 21 1 3 1 3 1 3 8 10 22 8 10 22 8 10 22 2 3 2 3 2 3 7 23 24 7 23 24 7 23 24 10 25 10 25 10 25 6 23 24 6 23 24 6 23 24 9 26 9 26 9 26 7 26 7 26 15 16 29 15 16 29 15 16 29 17 30 31 17 30 31 17 30 31 18 32 33 18 32 33 18 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 179.2095 -0.9945 -3.0285 176.7675 -178.6207 1.0708 3.6075 -176.7009 -72.3786 48.6937 165.1864 105.1746 -133.7531 -17.2604 0.0367 -118.824 120.6653 118.9744 0.1138 -120.397 -120.5552 120.5841 0.0734 35.9594 -67.3948 163.1509 -77.6806 178.9652 49.5109 157.699 54.3448 -75.1095 -179.7229 0.4935 -67.6737 112.5427 57.7525 -122.031 -36.0183 67.3399 -163.1935 77.5251 -179.1167 -49.6501 -157.7969 -54.4386 75.0279 178.9901 -0.6817 67.0036 -112.6683 -58.4624 121.8658 -56.592 62.6157 -173.8928 50.925 170.1328 -66.3757 177.8803 -62.9119 60.5795 70.6757 -108.8326 -33.9737 146.5181 -161.1683 19.3234 56.6106 -62.5972 173.912 -50.9199 -170.1277 66.3815 -177.8822 62.91 -60.5808 -70.6843 108.8382 33.9521 -146.5254 161.1517 -19.3258 0.013 -179.4591 179.4694 -0.0027 173.5167 -62.3165 56.0055 53.3114 177.4782 -64.1998 -65.4604 58.7063 177.0284 -72.499 165.9626 50.7717 162.5378 40.9994 -74.1915 44.7707 -76.7677 168.0415 -56.8046 65.8109 -179.7316 66.4033 -170.9812 -56.5237 -175.3584 -52.7428 61.7147 61.4108 -58.5178 -178.4388 -177.1539 62.9175 -57.0035 -61.9235 178.1479 58.2269 65.5644 -175.2808 -55.0044 -56.9228 62.2321 -177.4916 -171.9053 -52.7505 67.5259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10333 LenP2D= 33794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.38D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00252 0.00350 0.00390 0.00423 0.00472 0.00688 0.00803 0.00999 0.01115 0.01441 0.01576 0.01739 0.01849 0.02913 0.03170 0.03229 0.03453 0.03493 0.03628 0.03810 0.04077 0.04492 0.04589 0.04687 0.04756 0.04776 0.04819 0.04927 0.05112 0.05199 0.05244 0.05389 0.05394 0.05449 0.05555 0.05603 0.05633 0.05711 0.06713 0.06849 0.07802 0.08023 0.08607 0.08952 0.09454 0.09637 0.11364 0.11696 0.12327 0.12674 0.12945 0.14525 0.15809 0.15872 0.15999 0.16006 0.16022 0.16043 0.16168 0.16854 0.17751 0.19061 0.19852 0.22044 0.22126 0.22184 0.22971 0.23302 0.23654 0.24409 0.24833 0.24986 0.25467 0.25825 0.26474 0.28279 0.28546 0.28755 0.28847 0.29672 0.29903 0.30256 0.31090 0.31639 0.32196 0.32358 0.32771 0.32789 0.32905 0.32917 0.32956 0.33251 0.33610 0.33979 0.34063 0.34148 0.34195 0.34205 0.34246 0.34348 0.34384 0.34490 0.34889 0.36740 0.37094 0.37536 0.40038 0.49582 0.77502 1.02016 RFO step: Lambda=-3.82305282D-08. 1 2 3 0.00134784 0.00000221 0.00000000 0.00000201 0.00000011 0.00000011 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 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 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.37347 2.37361 2.67882 2.68062 2.78942 2.95243 3.00111 2.89328 2.08219 3.00410 2.89310 2.08206 2.95213 2.90227 2.07677 2.95117 2.90317 2.07670 2.08784 2.08165 2.58030 2.06549 2.06544 2.93703 2.08704 2.08744 2.93805 2.93808 2.09732 2.92093 2.09501 2.09535 2.92254 2.09572 2.09570 2.08884 2.08968 2.08917 2.08710 2.08918 2.08854 1.97110 2.15021 2.16122 1.80063 1.83502 2.00243 1.97442 1.93939 1.90939 1.79941 1.83639 2.00378 1.97770 1.93682 1.90765 1.75463 1.83672 1.98030 1.74882 2.05880 2.04504 1.75655 1.83342 1.98058 1.74888 2.05969 2.04503 1.64040 1.99193 1.95934 1.99187 1.95935 1.91009 1.87496 2.17637 2.22823 1.87423 2.17669 2.22851 2.16585 2.22570 1.89150 2.16921 2.22354 1.89033 1.97658 1.87355 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2.89328 2.08220 3.00410 2.89312 2.08208 2.95213 2.90229 2.07677 2.95118 2.90317 2.07669 2.08783 2.08163 2.58031 2.06550 2.06545 2.93702 2.08702 2.08745 2.93807 2.93814 2.09733 2.92096 2.09503 2.09532 2.92258 2.09575 2.09567 2.08882 2.08967 2.08917 2.08707 2.08916 2.08856 1.97111 2.15013 2.16129 1.80064 1.83506 2.00247 1.97444 1.93936 1.90933 1.79944 1.83643 2.00380 1.97766 1.93684 1.90759 1.75468 1.83669 1.98033 1.74880 2.05883 2.04498 1.75655 1.83339 1.98058 1.74889 2.05973 2.04502 1.64039 1.99192 1.95934 1.99186 1.95936 1.91010 1.87495 2.17632 2.22829 1.87424 2.17664 2.22856 2.16588 2.22571 1.89146 2.16924 2.22356 1.89028 1.97647 1.87356 1.86127 1.91254 1.93466 1.90285 1.91737 1.96801 1.86555 1.95731 1.87277 1.87755 1.99517 1.88333 1.91658 1.89919 1.91230 1.85151 2.02036 1.90429 1.87799 1.89954 1.90480 1.84932 1.95876 1.93599 1.93515 1.87482 1.87205 1.88375 1.94574 1.92408 1.94975 1.87075 1.89567 1.87471 3.09527 -0.02995 -0.00861 -3.13383 -3.10267 0.02385 0.00093 3.12745 -1.31480 0.79850 2.83587 1.86861 -2.30128 -0.26391 -0.00542 -2.08188 2.10339 2.06740 -0.00905 -2.10698 -2.11741 2.08932 -0.00860 0.63516 -1.17523 2.85027 -1.33804 3.13475 0.87708 2.78950 0.97911 -1.27857 -3.10149 0.02300 -1.14930 1.97519 1.02279 -2.13590 -0.62643 1.18381 -2.84406 1.34909 -3.12385 -0.86854 -2.78029 -0.97005 1.28526 3.11813 -0.00778 1.16509 -1.96082 -1.00470 2.15257 -1.00272 1.06893 -3.02789 0.87805 2.94970 -1.14712 3.11857 -1.09296 1.09340 1.23271 -1.82334 -0.58204 2.64509 -2.83161 0.39553 0.99949 -1.07221 3.02464 -0.87831 -2.95000 1.14684 -3.11954 1.09195 -1.09439 -1.23301 1.82171 0.58293 -2.64554 2.83376 -0.39471 -0.00041 -3.05175 3.05232 0.00098 3.00651 -1.07960 0.98001 0.91535 3.11243 -1.11115 -1.18562 1.01145 3.07106 -1.23354 2.93442 0.92370 2.84650 0.73127 -1.27945 0.78840 -1.32682 2.94564 -1.14555 1.00347 3.00239 1.02984 -3.10433 -1.10541 3.08509 -1.04908 0.94984 1.12243 -0.97484 -3.06760 -3.05431 1.13161 -0.96115 -1.03711 -3.13438 1.05604 1.10179 -3.10588 -1.02282 -1.04973 1.02579 3.10885 -3.06044 -0.98492 1.09814 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.008378 0.001348 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.286311e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 12 11 12 13 5 6 11 19 7 12 20 8 9 21 8 10 22 23 24 10 25 26 14 27 28 15 16 29 17 30 31 18 32 33 34 35 36 37 38 39 1.256 1.2561 1.4176 1.4185 1.4761 1.5624 1.5881 1.5311 1.1018 1.5897 1.531 1.1018 1.5622 1.5358 1.099 1.5617 1.5363 1.0989 1.1048 1.1016 1.3654 1.093 1.093 1.5542 1.1044 1.1046 1.5548 1.5548 1.1099 1.5457 1.1086 1.1088 1.5465 1.109 1.109 1.1054 1.1058 1.1055 1.1044 1.1055 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 5 5 5 6 6 11 4 4 4 7 7 12 4 4 4 8 8 9 5 5 5 8 8 10 6 6 6 7 7 23 6 6 10 7 7 9 1 1 3 2 2 3 3 3 3 14 14 27 13 13 13 15 15 16 14 14 14 17 17 30 14 14 14 18 18 32 15 15 15 34 34 35 16 16 16 37 37 38 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 13 13 6 11 19 11 19 19 7 12 20 12 20 20 8 9 21 9 21 21 8 10 22 10 22 22 7 23 24 23 24 24 10 25 25 9 26 26 3 4 4 3 5 5 14 27 28 27 28 28 15 16 29 16 29 29 17 30 31 30 31 31 18 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 112.9355 123.1979 123.8289 103.1687 105.139 114.731 113.1257 111.119 109.4003 103.0986 105.2173 114.808 113.3141 110.9716 109.3001 100.5332 105.2361 113.4629 100.2 117.9604 117.1721 100.6427 105.0474 113.4788 100.2035 118.0116 117.1715 93.9881 114.1291 112.2616 114.1256 112.2626 109.4399 107.4271 124.6968 127.668 107.3856 124.7151 127.684 124.094 127.5233 108.3752 124.2864 127.3995 108.3077 113.2497 107.3466 106.6428 109.5768 110.8441 109.0274 109.8384 112.7608 106.8889 112.1513 107.308 107.5796 114.3013 107.9221 109.8076 108.8196 109.5691 106.0811 115.7498 109.1121 107.6035 108.8337 109.1396 105.9605 112.2232 110.9216 110.8836 107.4148 107.2663 107.9304 111.4826 110.2422 111.7062 107.1833 108.6184 107.4176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 12 12 13 13 11 11 13 13 11 11 11 12 12 12 6 6 6 11 11 11 19 19 19 5 5 5 11 11 11 19 19 19 5 5 6 6 19 19 4 4 4 12 12 12 20 20 20 4 4 7 7 20 20 4 4 4 9 9 9 21 21 21 4 4 8 8 21 21 5 5 5 10 10 10 22 22 22 5 5 8 8 22 22 6 6 25 25 3 3 3 27 27 27 28 28 28 13 13 13 16 16 16 29 29 29 13 13 13 15 15 15 29 29 29 14 14 14 30 30 30 31 31 31 14 14 14 32 32 32 33 33 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 1 4 1 4 2 5 2 5 14 27 28 14 27 28 7 12 20 7 12 20 7 12 20 8 9 21 8 9 21 8 9 21 1 3 1 3 1 3 8 10 22 8 10 22 8 10 22 2 3 2 3 2 3 7 23 24 7 23 24 7 23 24 10 25 10 25 10 25 6 23 24 6 23 24 6 23 24 9 26 9 26 9 26 7 26 7 26 15 16 29 15 16 29 15 16 29 17 30 31 17 30 31 17 30 31 18 32 33 18 32 33 18 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 177.3465 -1.7176 -0.4964 -179.5605 -177.7798 1.3622 0.0472 179.1893 -75.3247 45.7568 162.4915 107.0669 -131.8516 -15.1169 -0.3152 -119.2886 120.5071 118.4459 -0.5275 -120.7317 -121.3241 119.7025 -0.5017 36.3965 -67.3322 163.3085 -76.6558 179.6155 50.2562 159.8297 56.101 -73.2584 -177.6981 1.3247 -65.8483 113.1745 58.6074 -122.3699 -35.8891 67.8302 -162.9477 77.2977 -178.9831 -49.7609 -159.2927 -55.5735 73.6487 178.6699 -0.4378 66.7708 -112.3369 -57.5521 123.3402 -57.4555 61.2421 -173.4891 50.3056 169.0032 -65.728 178.6822 -62.6202 62.6486 70.6335 -104.4633 -33.3424 151.5608 -162.2339 22.6693 57.2681 -61.4323 173.3009 -50.3235 -169.0239 65.7093 -178.7355 62.5641 -62.7027 -70.6424 104.37 33.4037 -151.5839 162.364 -22.6236 -0.0295 -174.8485 174.8772 0.0582 172.2092 -61.9129 56.1007 52.3944 178.2723 -63.7141 -67.9807 57.8972 175.9108 -70.7852 168.0138 52.8051 162.9907 41.7898 -73.4189 45.0586 -76.1424 168.6489 -65.6105 57.5141 172.0496 59.0114 -177.864 -63.3285 176.7821 -60.0934 54.4422 64.1246 -56.0287 -175.9378 -175.1715 64.6752 -55.2339 -59.5939 -179.7472 60.3437 63.1346 -177.9502 -58.5976 -60.1363 58.779 178.1316 -175.3442 -56.4289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:17,18,15,16,9,10,8,13,14,6,7,4,5,11,12,3,1,2/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)/CRV:5.3,6.3,14.3,15.3,17.1,18.1/rA:39O1O1NCCCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s14;s15;s16;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.614203 0.000000 2.328982 2.328034 0.000000 2.463757 3.649245 2.384829 0.000000 3.649691 2.464522 2.385313 1.570516 0.000000 3.206967 4.556309 3.470505 1.564751 2.454982 0.000000 4.561437 3.202455 3.471620 2.454997 1.564872 2.278448 0.000000 3.898919 3.889470 3.378407 2.421867 2.421686 1.564938 1.564969 0.000000 4.571124 5.204733 4.627310 2.457280 2.855632 1.533874 2.328119 2.368026 0.000000 5.206895 4.569630 4.627708 2.855200 2.457589 2.328150 1.533821 2.368098 1.346321 0.000000 1.205206 3.535237 1.430740 1.525216 2.467451 2.578477 3.479842 3.085069 3.856034 4.253815 0.000000 3.535251 1.206106 1.430609 2.465793 1.524440 3.476909 2.577297 3.081820 4.252229 3.855178 2.393561 0.000000 2.931007 2.921034 1.484783 3.818559 3.816699 4.829622 4.828223 4.617210 6.078292 6.077544 2.567141 2.562415 0.000000 3.350887 3.860948 2.513928 4.518665 4.654223 5.777135 5.931805 5.865932 6.947036 7.023513 3.253636 3.533710 1.545335 0.000000 4.483581 5.000026 3.852277 5.970810 6.108368 7.119366 7.287379 7.099187 8.375847 8.460685 4.603853 4.871793 2.521306 1.542917 0.000000 4.309736 3.633111 3.060504 4.797394 4.600485 6.240036 6.021533 6.344990 7.151408 7.039706 3.913238 3.536259 2.567969 1.542252 2.545336 0.000000 4.404453 5.979684 4.428511 6.367672 6.791045 7.306414 7.840745 7.351334 8.699206 8.969782 4.868173 5.673812 3.141988 2.554344 1.526275 3.891319 0.000000 5.438767 3.289126 3.665081 5.585074 4.978874 6.935718 6.230578 6.726934 7.761751 7.399788 4.846193 3.706287 3.076859 2.581705 3.142713 1.525370 4.626739 0.000000 2.823918 4.390386 3.146551 1.107088 2.249806 2.223534 3.241586 3.396472 2.659889 3.218964 2.169734 3.248623 4.494563 4.874631 6.366034 4.982703 6.792290 5.925689 0.000000 4.387285 2.829270 3.146371 2.250135 1.107103 3.242590 2.223928 3.396803 3.220917 2.661394 3.249126 2.169768 4.491169 5.068054 6.564773 4.683773 7.401750 5.014046 2.442960 0.000000 3.036173 5.402537 3.956428 2.251873 3.447422 1.093731 3.328921 2.281959 2.249781 3.301951 2.829417 4.286587 5.155087 6.050283 7.292638 6.713489 7.257769 7.546131 2.722160 4.244170 0.000000 5.408754 3.030640 3.958266 3.447514 2.251928 3.328928 1.093744 2.281992 3.301917 2.249775 4.289991 2.829036 5.152560 6.328840 7.602061 6.322095 8.251470 6.266161 4.243222 2.722000 4.338689 0.000000 3.539029 3.526409 2.838776 2.715777 2.715349 2.253986 2.254013 1.095338 3.382284 3.382327 2.802448 2.798406 3.844980 5.221088 6.317792 5.870991 6.502858 6.204033 3.804352 3.804030 2.722720 2.722738 0.000000 4.795221 4.784591 4.421182 3.431254 3.431148 2.239458 2.239476 1.097322 2.678978 2.679121 4.106265 4.103120 5.571898 6.884216 8.050754 7.413627 8.212042 7.738353 4.320044 4.320583 2.691598 2.691623 1.764152 0.000000 5.116146 6.224482 5.512007 3.206704 3.816601 2.291819 3.385579 3.337507 1.071086 2.194686 4.574039 5.238064 6.950204 7.716669 9.151702 7.923573 9.407483 8.637636 3.108197 4.041405 2.618205 4.322031 4.332046 3.487874 0.000000 6.225755 5.116372 5.512693 3.816093 3.207042 3.385610 2.291760 3.337599 2.194685 1.071084 5.239523 4.573917 6.948890 7.855582 9.308360 7.718438 9.908546 7.968638 4.039153 3.109690 4.322075 2.618194 4.332104 3.488074 2.725518 0.000000 2.790013 3.781907 2.116578 4.179231 4.438391 4.923985 5.243472 4.694350 6.322886 6.472825 2.782733 3.337742 1.114590 2.188753 2.705739 3.525310 2.747771 4.085430 4.919137 5.259592 5.039284 5.619579 3.793805 5.536117 7.153512 7.420028 0.000000 3.973373 2.514370 2.117652 4.480292 4.106157 5.415857 4.967783 4.910935 6.569766 6.357009 3.444577 2.639141 1.114709 2.202273 2.822159 2.824964 3.642064 2.733772 5.237991 4.736081 5.864237 5.052646 4.087271 5.801189 7.521896 7.142224 1.800534 0.000000 2.719026 4.510251 2.716715 4.237876 4.728111 5.498808 6.051423 5.871228 6.685650 6.961878 2.927732 3.908656 2.169577 1.121425 2.172559 2.161647 2.673232 3.513402 4.420511 5.134960 5.629692 6.621748 5.324303 6.893782 7.337181 7.840040 2.528291 3.108529 0.000000 5.215323 5.695933 4.670971 6.658376 6.789909 7.917361 8.078415 8.003121 9.102665 9.185774 5.359072 5.606103 3.469943 2.174589 1.108664 2.637621 2.162364 3.261718 6.910484 7.105602 8.106044 8.403163 7.287117 8.993566 9.837220 9.992408 3.773355 3.743614 2.609911 0.000000 5.168256 4.820461 4.123156 6.422768 6.330066 7.509426 7.395096 7.261729 8.747191 8.689343 5.120490 4.941846 2.690086 2.187058 1.107176 2.914100 2.170974 2.946057 6.940648 6.805749 7.766612 7.554793 6.411971 8.167315 9.602363 9.495454 2.908663 2.535170 3.091344 1.762210 0.000000 3.989176 3.324532 2.765895 4.031428 3.817527 5.548673 5.324985 5.791833 6.309730 6.194634 3.426603 3.032300 2.851537 2.171430 3.492073 1.108027 4.680054 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0.76396 0.12424 0.07548 0.14367 1.17431 0.81419 0.72907 0.68211 0.75525 0.97429 0.90398 0.04327 0.22596 0.14392 1.17434 0.81411 0.72514 0.56073 0.85317 0.90172 0.85940 0.00140 0.05694 0.02179 1.17428 0.81423 0.72347 0.62637 0.87442 0.88181 0.90856 0.13108 0.10852 0.16318 1.17429 0.81421 0.72327 0.63542 0.91635 0.86053 0.88482 0.19448 0.04530 0.15833 1.17421 0.81433 0.72521 0.68297 0.92354 0.88118 0.91755 0.22954 0.14783 0.22158 1.17419 0.81435 0.72214 0.69362 0.93378 0.87913 0.91898 0.24140 0.14827 0.22283 0.51076 0.20564 0.51067 0.20390 0.51847 0.20354 0.51846 0.20313 0.52018 0.24150 0.51523 0.22554 0.52222 0.21948 0.52222 0.21956 0.50898 0.25499 0.50560 0.24745 0.51147 0.25410 0.51404 0.28012 0.51519 0.28446 0.51646 0.28555 0.51453 0.28147 0.51675 0.26768 0.51358 0.26394 0.51494 0.26656 0.51008 0.21536 0.51502 0.27084 0.51727 0.26256 -1.4570 -0.0204 0.5646 1.5628 -97.5632 -121.3423 -105.2668 0.0093 -2.0821 2.7819 10.4942 -13.2848 2.7906 0.0093 -2.0821 2.7819 -48.3821 1.3088 -0.9373 -33.3010 -0.5072 6.3286 -17.0705 -1.9881 5.0389 1.5404 -5066.3639 -1340.6044 -502.6773 -40.8939 -48.1969 -7.7279 -34.3722 11.9190 -55.1862 -1024.2828 -929.3601 -285.2827 -33.0103 -1.1793 0.1409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:17,18,15,16,9,10,8,13,14,6,7,4,5,11,12,3,1,2/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)/CRV:5.3,6.3,14.3,15.3,17.1,18.1/rA:39O1O1NCCCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s14;s15;s16;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687600 0.000000 2.362854 2.365867 0.000000 2.502832 3.686136 2.392075 0.000000 3.685243 2.501490 2.391737 1.562357 0.000000 3.234196 4.611150 3.501139 1.588118 2.468524 0.000000 4.597295 3.243744 3.497012 2.468571 1.589699 2.284447 0.000000 3.900598 3.925783 3.389497 2.422736 2.425494 1.562200 1.561690 0.000000 4.608708 5.259683 4.660244 2.482497 2.878204 1.535813 2.340555 2.376747 0.000000 5.256037 4.609718 4.658981 2.881098 2.481013 2.340779 1.536290 2.376779 1.365438 0.000000 1.255987 3.558580 1.417570 1.531059 2.456528 2.603115 3.486476 3.077164 3.882668 4.277268 0.000000 3.557463 1.256061 1.418523 2.457734 1.530962 3.495567 2.607186 3.090927 4.279725 3.883319 2.364097 0.000000 2.936331 2.953882 1.476099 3.815987 3.819055 4.825601 4.824406 4.579361 6.085703 6.085716 2.545539 2.553912 0.000000 3.396265 3.913273 2.530935 4.583980 4.721369 5.837354 5.992178 5.879887 7.030332 7.108376 3.286431 3.564538 1.554210 0.000000 4.498447 5.067006 3.874039 6.024130 6.173622 7.150967 7.330962 7.081133 8.436107 8.528552 4.624992 4.911873 2.544195 1.554752 0.000000 4.387910 3.699370 3.092370 4.907370 4.719406 6.355168 6.141883 6.415046 7.298924 7.189601 3.971666 3.602143 2.588943 1.554765 2.580199 0.000000 4.416611 6.057974 4.469431 6.418186 6.849395 7.320385 7.866305 7.313222 8.737321 9.017002 4.902094 5.717223 3.186764 2.604685 1.545691 3.956018 0.000000 5.619185 3.548038 3.853355 5.844140 5.278931 7.208360 6.537534 6.971721 8.075335 7.727172 5.032053 3.968949 3.216039 2.626466 3.140173 1.546542 4.660464 0.000000 2.842603 4.434004 3.143406 1.101847 2.257303 2.235433 3.269802 3.396333 2.694318 3.265914 2.163084 3.245077 4.494678 4.952646 6.437192 5.114552 6.856830 6.193650 0.000000 4.444178 2.833477 3.148527 2.258182 1.101781 3.264463 2.234907 3.395907 3.254660 2.685484 3.251662 2.161663 4.505048 5.161522 6.666175 4.833693 7.497700 5.333926 2.485623 0.000000 3.030064 5.454996 3.975168 2.262672 3.455526 1.098981 3.342456 2.293062 2.260094 3.326400 2.843401 4.295759 5.133871 6.082563 7.289101 6.797958 7.234640 7.778236 2.710203 4.263037 0.000000 5.437041 3.040219 3.967660 3.454906 2.264256 3.342722 1.098943 2.293161 3.326481 2.260487 4.284006 2.845490 5.131237 6.362813 7.622265 6.411690 8.256150 6.548323 4.267646 2.712185 4.362187 0.000000 3.504780 3.540046 2.815361 2.692369 2.696787 2.252170 2.251671 1.104836 3.393907 3.394027 2.757825 2.776977 3.764576 5.177890 6.242362 5.876995 6.413839 6.381495 3.775666 3.779387 2.730410 2.730271 0.000000 4.794655 4.822781 4.439375 3.433972 3.436379 2.226600 2.226160 1.101560 2.669518 2.669266 4.105025 4.119101 5.535991 6.895890 8.022943 7.483753 8.157299 7.984116 4.319872 4.318150 2.701139 2.701682 1.801167 0.000000 5.176686 6.279933 5.556802 3.236625 3.830906 2.337626 3.411288 3.395413 1.093011 2.209776 4.620938 5.266217 6.977071 7.812269 9.230177 8.069192 9.473578 8.942279 3.125492 4.049598 2.686418 4.359310 4.393216 3.543430 0.000000 6.279117 5.171174 5.554233 3.834350 3.234341 3.411427 2.338230 3.395528 2.209900 1.092983 5.264890 4.618039 6.976632 7.950192 9.396217 7.871935 9.978166 8.310720 4.062601 3.115384 4.359169 2.687029 4.393379 3.543403 2.701508 0.000000 2.746429 3.798009 2.090624 4.129631 4.395183 4.862427 5.185960 4.601784 6.269743 6.423366 2.727239 3.300305 1.104415 2.187599 2.715909 3.535563 2.782578 4.196717 4.868303 5.230185 4.962453 5.552566 3.666843 5.444955 7.131070 7.396261 0.000000 3.960827 2.508562 2.081598 4.443009 4.073086 5.374757 4.922232 4.834898 6.537902 6.321884 3.394050 2.601611 1.104625 2.203984 2.863147 2.836258 3.697057 2.886032 5.210155 4.710791 5.812447 4.988248 3.974705 5.727009 7.509812 7.134065 1.798721 0.000000 2.769734 4.552872 2.721909 4.309604 4.790723 5.567981 6.113512 5.890388 6.778233 7.054213 2.969011 3.924680 2.156291 1.109852 2.162349 2.165966 2.711851 3.544829 4.504777 5.228183 5.671073 6.657297 5.284514 6.912033 7.444050 7.934576 2.505889 3.087408 0.000000 5.220773 5.767986 4.684324 6.717413 6.867384 7.957653 8.139401 7.995380 9.179270 9.274652 5.375818 5.650825 3.484212 2.169593 1.108633 2.661243 2.173433 3.206203 6.991232 7.227340 8.105319 8.442148 7.217434 8.976834 9.925844 10.099144 3.774302 3.784414 2.579830 0.000000 5.189469 4.887962 4.152855 6.474010 6.395219 7.538466 7.434732 7.242030 8.802222 8.749921 5.141601 4.989155 2.724540 2.194325 1.108811 2.939112 2.183284 2.934864 7.009635 6.900941 7.764136 7.570176 6.339072 8.136737 9.676799 9.581983 2.937879 2.598433 3.080456 1.771873 0.000000 4.096455 3.265280 2.735551 4.135572 3.887846 5.659080 5.395800 5.829239 6.451518 6.315896 3.479284 3.005568 2.808041 2.185474 3.529583 1.109009 4.761175 2.174640 4.240181 3.858313 6.193643 5.726331 5.459902 6.921069 7.185928 6.942751 3.821972 3.141481 2.487629 3.697978 3.922188 0.000000 4.926800 4.770528 4.035877 5.637209 5.598266 7.133132 7.087216 7.351658 8.051042 8.027411 4.698356 4.618041 3.518460 2.165659 2.820800 1.108996 4.134220 2.178608 5.670446 5.617585 7.502959 7.418340 6.849866 8.433835 8.734711 8.690855 4.335624 3.865614 2.426581 2.463760 3.361551 1.770918 0.000000 4.108678 5.802142 4.178543 6.100125 6.540097 6.804205 7.371997 6.668067 8.274851 8.561142 4.588862 5.431414 2.933557 2.927125 2.214364 4.414683 1.105368 5.048708 6.676479 7.314729 6.676975 7.742612 5.704632 7.424390 9.044844 9.557108 2.201239 3.407382 3.085158 3.110789 2.551343 5.094035 4.818900 0.000000 4.056700 6.498974 4.629763 6.268059 6.919778 7.180427 8.003857 7.403830 8.587082 9.012283 4.761013 5.971527 3.588231 2.845619 2.198337 4.178593 1.105811 5.174509 6.563051 7.539430 6.986462 8.525099 6.597926 8.264723 9.220702 9.990867 3.178184 4.334611 2.499601 2.553920 3.108347 4.853815 4.191213 1.782221 0.000000 5.495967 6.959119 5.524148 7.519113 7.911909 8.395382 8.902589 8.333954 9.824901 10.088808 6.002958 6.723684 4.176873 3.556557 2.197650 4.750337 1.105539 5.263404 7.960743 8.551595 8.286483 9.241840 7.395649 9.142997 10.566536 11.047141 3.762687 4.524435 3.732743 2.491999 2.536147 5.659308 4.810407 1.780304 1.788230 0.000000 5.546306 2.664551 3.469488 5.503756 4.735677 6.740713 5.822692 6.299089 7.578412 7.109659 4.798942 3.331257 2.950308 2.935105 3.566079 2.205139 4.972300 1.104443 6.010132 4.866846 7.387459 5.704517 5.693554 7.256695 8.517214 7.675397 3.944767 2.322564 3.927407 3.921556 3.174209 2.532832 3.107680 5.127009 5.581408 5.628564 0.000000 6.394510 4.012118 4.620254 6.351874 5.669696 7.780035 6.965861 7.596671 8.486298 8.053035 5.732839 4.513996 4.208687 3.567027 4.128059 2.190240 5.664396 1.105547 6.581405 5.510346 8.425690 6.931953 7.121330 8.618738 9.314015 8.518283 5.234773 3.892536 4.347477 4.001741 3.967265 2.505917 2.495594 6.119025 6.103590 6.232879 1.778616 0.000000 6.184947 4.390060 4.567091 6.719640 6.234096 8.029047 7.431384 7.735893 8.996564 8.684819 5.749652 4.846471 3.618500 2.904795 2.826472 2.208528 4.338544 1.105207 7.110718 6.376739 8.522548 7.414636 7.037633 8.716429 9.878155 9.309168 4.423556 3.215262 3.881508 2.750140 2.391602 3.108377 2.559301 4.817474 4.987823 4.730446 1.794628 1.781911 0.000000 0.8784046 0.2533114 0.2190042 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= 217 217 217 217 217 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10299 LenP2D= 33599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.50D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.901572882145 -787.794744962705 0.106827919441 -788.208676696880 -0.413931734175 -788.257094995575 -0.048418298695 -788.324307024535 -0.067212028960 -788.344852279461 -0.020545254926 -788.346322683360 -0.001470403899 -788.346377527119 -0.000054843758 -788.346382954836 -0.000005427717 -788.346647205177 -0.000264250340 -788.346646644938 0.000000560238 -788.346647704861 -0.000001059923 -788.346647883266 -0.000000178405 -788.346647908213 -0.000000024947 -788.346647908694 -0.000000000481 -788.346647908830 -0.000000000136 -788.346647908894 -0.000000000065 -788.346647909 17 7.850262856453e+02 -4.625560255332e+03 1.657211660524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.73246701e-01 -8.03337086e-03 2.22141008e-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 8 8 7 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 0.026709420 -0.070060293 0.001186128 0.019007282 0.066857864 -0.024841912 0.001648305 0.002480877 -0.001907054 0.000827802 0.005244628 0.005329638 0.001100386 -0.002745980 0.007007254 -0.005589954 0.001460746 -0.005617524 -0.005342024 -0.003844810 -0.005216388 0.001551513 0.000699873 0.003016360 0.006113664 -0.012525953 -0.005948113 0.005036550 0.010007814 -0.010009691 -0.018658312 0.071739050 -0.002874785 -0.013750697 -0.068709870 0.023097945 -0.005568012 -0.003797053 -0.005971953 0.000989153 -0.004462921 0.006618885 0.002781828 0.002126973 0.002140081 -0.004345553 -0.002679337 0.007305454 0.003234671 -0.003682398 -0.003084597 -0.002925852 0.006811896 -0.004346231 0.001207573 -0.000934952 -0.003225033 0.001166210 -0.000220213 -0.003405620 0.000531543 -0.003710467 0.000666373 0.000262876 0.003694514 -0.000726048 0.007782240 0.000038093 -0.000975621 -0.004910034 0.000045644 0.001295215 -0.010710978 -0.005754825 0.010509516 -0.011246061 0.008354580 0.007859380 -0.002191232 0.004115977 0.004521955 -0.003689923 -0.004642518 0.004240755 0.002259298 0.004810216 -0.005023053 -0.000994251 -0.000411920 0.000860114 -0.000462145 0.000490131 -0.001342627 -0.001023530 0.000923036 0.000775576 0.000313172 -0.001663253 -0.000570766 -0.002925550 -0.001220538 -0.004878909 -0.001172163 -0.003328608 0.004625825 0.005867721 -0.001025482 -0.003044904 -0.000718637 0.001006673 -0.000252183 0.000732355 0.004387329 0.004830771 0.007101348 0.000125480 -0.002624212 0.071739050 0.014360643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.358940680638 -788.358950259480 -0.000009578842 -788.358950255553 0.000000003927 -788.358950271993 -0.000000016440 -788.358950277660 -0.000000005668 -788.358950278545 -0.000000000884 -788.358950278543 0.000000000002 -788.358950278560 -0.000000000017 -788.358950279 8 7.843731055041e+02 -4.597431405503e+03 1.643515047910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761386 -18.760602 -14.058665 -10.019397 -10.018470 -9.935245 -9.931874 -9.931411 -9.927408 -9.927120 -9.912389 -9.911903 -9.908288 -9.902335 -9.891760 -9.888889 -9.880473 -9.872078 -0.981664 -0.962527 -0.880308 -0.823560 -0.746998 -0.714661 -0.676427 -0.670488 -0.655904 -0.641405 -0.605345 -0.593985 -0.550351 -0.546473 -0.530105 -0.498642 -0.485728 -0.480079 -0.475464 -0.456727 -0.428076 -0.422152 -0.411392 -0.398907 -0.394308 -0.377806 -0.376271 -0.366752 -0.365591 -0.360750 -0.357733 -0.343035 -0.338742 -0.329686 -0.327030 -0.325380 -0.320180 -0.315308 -0.310953 -0.300224 -0.299140 -0.292810 -0.281157 -0.274670 -0.269102 -0.239837 -0.236322 -0.221461 -0.214390 -0.074805 -0.038497 -0.028059 0.073921 0.078787 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76139 -18.76060 -14.05866 -10.01940 -10.01847 -9.93525 -9.93187 -9.93141 -9.92741 -9.92712 -9.91239 -9.91190 -9.90829 -9.90233 -9.89176 -9.88889 -9.88047 -9.87208 -0.98166 -0.96253 -0.88031 -0.82356 -0.74700 -0.71466 -0.67643 -0.67049 -0.65590 -0.64141 -0.60534 -0.59398 -0.55035 -0.54647 -0.53011 -0.49864 -0.48573 -0.48008 -0.47546 -0.45673 -0.42808 -0.42215 -0.41139 -0.39891 -0.39431 -0.37781 -0.37627 -0.36675 -0.36559 -0.36075 -0.35773 -0.34304 -0.33874 -0.32969 -0.32703 -0.32538 -0.32018 -0.31531 -0.31095 -0.30022 -0.29914 -0.29281 -0.28116 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|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 1.13253 0.85915 0.97673 0.85480 1.24122 1.07540 1.05783 0.39014 0.24386 0.37271 1.13252 0.85915 0.97577 0.85776 1.25676 1.08262 1.03616 0.40201 0.25229 0.35310 1.15930 0.83087 0.83304 0.70155 0.99582 0.98500 1.08483 0.14995 0.04497 0.38017 1.17432 0.81397 0.72166 0.62889 0.85258 0.85370 0.92106 0.05966 0.01214 0.22359 1.17433 0.81397 0.72204 0.62663 0.85380 0.87700 0.89544 0.06821 0.06900 0.16263 1.17439 0.81408 0.72847 0.62498 0.83575 0.92936 0.83336 0.02677 0.24528 0.03099 1.17439 0.81408 0.72856 0.62453 0.83365 0.91463 0.84947 0.02390 0.18533 0.09306 1.17435 0.81412 0.72692 0.65726 0.93626 0.82146 0.88488 0.33431 0.07422 0.10764 1.17448 0.81408 0.75519 0.52010 0.84247 0.91410 0.81589 0.12652 0.03945 0.21774 1.17448 0.81408 0.75513 0.52072 0.84749 0.92055 0.80432 0.13739 0.05698 0.18974 1.17458 0.81392 0.79309 0.28055 0.88697 0.84092 0.74260 0.12112 0.06999 0.16514 1.17459 0.81392 0.79410 0.27118 0.88151 0.83582 0.75064 0.12987 0.06955 0.15494 1.17430 0.81417 0.73139 0.67167 0.75783 0.98243 0.90201 0.03648 0.21975 0.14272 1.17435 0.81411 0.72504 0.57063 0.84638 0.90188 0.85905 0.00239 0.04575 0.03335 1.17430 0.81425 0.72284 0.63608 0.87203 0.87676 0.90455 0.13348 0.11193 0.15671 1.17431 0.81422 0.72275 0.64795 0.91437 0.85333 0.88174 0.18185 0.05095 0.16057 1.17425 0.81435 0.72354 0.69495 0.91752 0.87387 0.91162 0.22821 0.15025 0.22087 1.17423 0.81439 0.72245 0.69534 0.92067 0.87373 0.91504 0.23542 0.15044 0.22338 0.51223 0.20315 0.51224 0.20134 0.51570 0.20921 0.51575 0.20918 0.51630 0.24819 0.51318 0.22778 0.51279 0.24020 0.51278 0.24007 0.51199 0.24545 0.50896 0.24868 0.51539 0.25169 0.51382 0.28189 0.51439 0.28280 0.51535 0.28597 0.51428 0.28358 0.51289 0.27372 0.50997 0.27006 0.51079 0.27375 0.50979 0.23534 0.51101 0.27718 0.51304 0.26804 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 O O N 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 -0.204360 -0.208144 -0.165498 -0.261576 -0.263045 -0.243425 -0.241594 -0.531419 -0.220011 -0.220871 0.111122 0.123888 -0.432747 0.027078 -0.402931 -0.402033 -0.709428 -0.725092 0.284618 0.286425 0.275083 0.275066 0.235509 0.259049 0.247006 0.247155 0.242565 0.242362 0.232914 0.204294 0.202812 0.198678 0.202140 0.213389 0.219969 0.215460 0.254863 0.211810 0.218918 0.00000 -5.43374165e-01 -2.23122293e-02 2.59679363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3811 -0.0567 0.6600 1.5318 -96.9079 -122.6495 -105.2452 0.0202 -2.7229 3.1146 11.3596 -14.3819 3.0223 0.0202 -2.7229 3.1146 -42.0621 0.2444 -1.4210 -30.4347 -0.0745 10.0164 -16.0732 -1.7022 4.5043 2.1431 -5192.4449 -1382.1103 -508.4665 -82.5388 -76.4614 -38.2158 -39.0849 -1.5315 -61.7361 -1054.5385 -950.9670 -291.3883 -33.7916 -5.6597 -10.6680 0 -788.3589503 5.51E-9 1.424E-5 8.4456206,-10.6926242,2.2470036,0.0150324,-2.0244073,2.3156539 C01 [X(C15H21N1O2)] -0.5433742 -0.0223122 0.2596794 @ -0.000000894 -0.000022582 -0.000000708 0.000001026 0.000017866 -0.000009332 0.000000803 0.000011646 -0.000000007 -0.000018936 -0.000003303 -0.000027320 -0.000042456 0.000002185 -0.000031797 0.000040199 0.000000434 0.000018011 0.000038333 0.000018410 0.000007973 -0.000014336 -0.000011823 -0.000022148 -0.000030279 0.000039094 0.000006942 -0.000011475 -0.000025644 0.000028171 0.000002342 0.000005267 0.000044321 0.000007000 -0.000000931 -0.000008514 0.000003342 -0.000005788 0.000021896 -0.000007310 -0.000014563 -0.000014510 0.000008905 0.000011123 0.000003879 -0.000002223 0.000003310 -0.000007419 -0.000004625 -0.000021848 0.000013231 0.000004879 0.000010407 0.000005693 0.000004793 0.000006413 0.000010062 0.000007409 0.000010966 0.000002347 -0.000010446 0.000008880 0.000004273 -0.000001714 -0.000011283 -0.000008296 -0.000008061 -0.000005415 0.000004167 0.000009538 -0.000002816 0.000003884 0.000011400 0.000002830 -0.000010881 0.000011966 0.000006114 -0.000020304 -0.000008439 0.000002735 0.000000966 0.000000484 -0.000009022 -0.000012987 0.000002718 -0.000004508 0.000021241 -0.000001302 -0.000001723 -0.000001569 0.000001604 -0.000007763 0.000003591 -0.000014618 -0.000003439 0.000001342 -0.000010104 0.000011449 -0.000013150 0.000021238 -0.000011215 0.000012377 -0.000007546 0.000002906 -0.000002572 -0.000003979 -0.000009399 0.000016206 0.000015467 -0.000004231 -0.000000414 0.000005291 -0.000006421 -0.000024149 0.000000005 0.000011683 -0.000014494 226.16599999999988 AuxInfo=1/0/N:17,18,15,16,9,10,8,13,14,6,7,4,5,11,12,3,1,2/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)/CRV:5.3,6.3,14.3,15.3,17.1,18.1/rA:39O1O1NCCCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s14;s15;s16;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000254729 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:17,18,15,16,9,10,8,13,14,6,7,4,5,11,12,3,1,2/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)/CRV:5.3,6.3,14.3,15.3,17.1,18.1/rA:39O1O1NCCCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s14;s15;s16;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10858.inp" -scrdir="/scratch/" chk=000254729-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254729 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000546 0.000110 0.083478 0.027711 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.070275e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1381.1842851262 222 516 222 67 67 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 39 39 39 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 0 226.16599999999988 AuxInfo=1/0/N:17,18,15,16,9,10,8,13,14,6,7,4,5,11,12,3,1,2/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)/CRV:5.3,6.3,14.3,15.3,17.1,18.1/rA:39O1O1NCCCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s14;s15;s16;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687601 0.000000 2.362854 2.365867 0.000000 2.502832 3.686137 2.392075 0.000000 3.685243 2.501491 2.391736 1.562357 0.000000 3.234196 4.611150 3.501139 1.588118 2.468524 0.000000 4.597295 3.243745 3.497011 2.468571 1.589699 2.284447 0.000000 3.900597 3.925783 3.389497 2.422736 2.425493 1.562200 1.561690 0.000000 4.608708 5.259684 4.660244 2.482497 2.878204 1.535813 2.340556 2.376748 0.000000 5.256037 4.609718 4.658981 2.881098 2.481012 2.340779 1.536290 2.376780 1.365438 0.000000 1.255987 3.558580 1.417570 1.531060 2.456528 2.603115 3.486476 3.077164 3.882668 4.277268 0.000000 3.557463 1.256062 1.418523 2.457735 1.530961 3.495567 2.607185 3.090926 4.279725 3.883318 2.364096 0.000000 2.936330 2.953883 1.476099 3.815987 3.819055 4.825601 4.824405 4.579361 6.085703 6.085716 2.545538 2.553913 0.000000 3.396265 3.913273 2.530935 4.583980 4.721369 5.837355 5.992177 5.879887 7.030332 7.108376 3.286431 3.564538 1.554210 0.000000 4.498447 5.067006 3.874039 6.024130 6.173622 7.150967 7.330961 7.081132 8.436107 8.528552 4.624991 4.911873 2.544194 1.554751 0.000000 4.387910 3.699370 3.092369 4.907370 4.719406 6.355167 6.141882 6.415045 7.298924 7.189600 3.971666 3.602144 2.588943 1.554764 2.580199 0.000000 4.416611 6.057974 4.469431 6.418187 6.849395 7.320385 7.866304 7.313222 8.737321 9.017002 4.902093 5.717224 3.186764 2.604686 1.545691 3.956018 0.000000 5.619186 3.548038 3.853355 5.844140 5.278931 7.208360 6.537533 6.971721 8.075335 7.727172 5.032052 3.968949 3.216039 2.626466 3.140173 1.546542 4.660464 0.000000 2.842603 4.434005 3.143406 1.101847 2.257302 2.235433 3.269802 3.396333 2.694318 3.265913 2.163084 3.245076 4.494677 4.952646 6.437191 5.114552 6.856830 6.193650 0.000000 4.444178 2.833478 3.148527 2.258182 1.101781 3.264462 2.234907 3.395907 3.254659 2.685483 3.251662 2.161663 4.505049 5.161523 6.666175 4.833693 7.497700 5.333927 2.485623 0.000000 3.030064 5.454997 3.975168 2.262672 3.455526 1.098981 3.342456 2.293062 2.260094 3.326400 2.843402 4.295759 5.133871 6.082563 7.289101 6.797958 7.234640 7.778237 2.710203 4.263037 0.000000 5.437041 3.040219 3.967659 3.454907 2.264257 3.342723 1.098944 2.293161 3.326482 2.260487 4.284006 2.845490 5.131237 6.362813 7.622265 6.411690 8.256151 6.548323 4.267647 2.712186 4.362188 0.000000 3.504780 3.540047 2.815360 2.692369 2.696788 2.252170 2.251671 1.104836 3.393908 3.394028 2.757824 2.776976 3.764576 5.177890 6.242361 5.876994 6.413839 6.381495 3.775665 3.779387 2.730410 2.730271 0.000000 4.794656 4.822782 4.439375 3.433972 3.436379 2.226601 2.226160 1.101560 2.669519 2.669267 4.105026 4.119101 5.535991 6.895891 8.022943 7.483754 8.157300 7.984117 4.319873 4.318150 2.701139 2.701683 1.801168 0.000000 5.176686 6.279933 5.556802 3.236624 3.830906 2.337626 3.411288 3.395413 1.093011 2.209776 4.620938 5.266217 6.977070 7.812269 9.230176 8.069192 9.473579 8.942279 3.125492 4.049598 2.686418 4.359311 4.393215 3.543430 0.000000 6.279117 5.171174 5.554233 3.834350 3.234341 3.411427 2.338231 3.395528 2.209900 1.092983 5.264890 4.618038 6.976632 7.950192 9.396216 7.871935 9.978166 8.310720 4.062601 3.115383 4.359169 2.687030 4.393379 3.543404 2.701508 0.000000 2.746429 3.798010 2.090624 4.129632 4.395183 4.862428 5.185960 4.601784 6.269744 6.423366 2.727239 3.300305 1.104415 2.187599 2.715908 3.535562 2.782577 4.196717 4.868303 5.230186 4.962454 5.552567 3.666844 5.444956 7.131071 7.396262 0.000000 3.960826 2.508562 2.081598 4.443009 4.073086 5.374757 4.922231 4.834898 6.537903 6.321883 3.394049 2.601612 1.104626 2.203984 2.863146 2.836257 3.697057 2.886032 5.210154 4.710792 5.812447 4.988248 3.974705 5.727010 7.509811 7.134065 1.798721 0.000000 2.769734 4.552872 2.721910 4.309604 4.790722 5.567981 6.113511 5.890388 6.778233 7.054213 2.969011 3.924680 2.156290 1.109853 2.162350 2.165965 2.711852 3.544829 4.504776 5.228183 5.671074 6.657297 5.284514 6.912033 7.444049 7.934576 2.505889 3.087408 0.000000 5.220773 5.767986 4.684324 6.717413 6.867384 7.957652 8.139400 7.995380 9.179270 9.274651 5.375817 5.650825 3.484212 2.169593 1.108633 2.661243 2.173433 3.206203 6.991232 7.227341 8.105319 8.442148 7.217434 8.976834 9.925844 10.099144 3.774302 3.784413 2.579830 0.000000 5.189469 4.887962 4.152856 6.474010 6.395220 7.538466 7.434732 7.242030 8.802223 8.749921 5.141601 4.989156 2.724540 2.194325 1.108810 2.939113 2.183284 2.934864 7.009635 6.900942 7.764136 7.570176 6.339072 8.136737 9.676799 9.581983 2.937879 2.598433 3.080457 1.771873 0.000000 4.096455 3.265280 2.735552 4.135572 3.887845 5.659080 5.395800 5.829238 6.451517 6.315895 3.479284 3.005569 2.808041 2.185474 3.529583 1.109010 4.761177 2.174641 4.240181 3.858313 6.193643 5.726331 5.459902 6.921069 7.185928 6.942751 3.821972 3.141481 2.487629 3.697979 3.922189 0.000000 4.926801 4.770528 4.035878 5.637209 5.598266 7.133132 7.087216 7.351658 8.051042 8.027411 4.698356 4.618041 3.518459 2.165658 2.820800 1.108996 4.134221 2.178608 5.670446 5.617585 7.502959 7.418340 6.849866 8.433836 8.734711 8.690855 4.335624 3.865613 2.426581 2.463761 3.361551 1.770918 0.000000 4.108678 5.802142 4.178543 6.100125 6.540097 6.804205 7.371996 6.668067 8.274850 8.561142 4.588862 5.431415 2.933557 2.927126 2.214364 4.414683 1.105368 5.048708 6.676478 7.314729 6.676974 7.742612 5.704631 7.424390 9.044844 9.557108 2.201239 3.407382 3.085159 3.110789 2.551343 5.094036 4.818901 0.000000 4.056700 6.498974 4.629763 6.268059 6.919778 7.180427 8.003857 7.403830 8.587081 9.012283 4.761013 5.971527 3.588231 2.845619 2.198338 4.178593 1.105811 5.174509 6.563051 7.539430 6.986463 8.525099 6.597925 8.264723 9.220702 9.990866 3.178184 4.334611 2.499601 2.553920 3.108347 4.853815 4.191213 1.782221 0.000000 5.495967 6.959119 5.524149 7.519113 7.911909 8.395382 8.902589 8.333954 9.824901 10.088808 6.002958 6.723685 4.176873 3.556558 2.197651 4.750337 1.105539 5.263404 7.960743 8.551595 8.286483 9.241841 7.395649 9.142998 10.566536 11.047141 3.762686 4.524435 3.732744 2.491999 2.536147 5.659309 4.810407 1.780304 1.788230 0.000000 5.546306 2.664551 3.469488 5.503757 4.735677 6.740714 5.822692 6.299089 7.578413 7.109659 4.798941 3.331258 2.950309 2.935105 3.566078 2.205139 4.972300 1.104443 6.010133 4.866847 7.387459 5.704517 5.693554 7.256696 8.517214 7.675397 3.944767 2.322564 3.927407 3.921556 3.174209 2.532832 3.107680 5.127010 5.581409 5.628564 0.000000 6.394510 4.012118 4.620254 6.351875 5.669696 7.780035 6.965861 7.596671 8.486299 8.053035 5.732838 4.513996 4.208688 3.567027 4.128059 2.190240 5.664396 1.105547 6.581406 5.510347 8.425690 6.931953 7.121330 8.618739 9.314015 8.518283 5.234773 3.892535 4.347476 4.001741 3.967266 2.505917 2.495593 6.119025 6.103590 6.232879 1.778616 0.000000 6.184947 4.390059 4.567091 6.719641 6.234096 8.029047 7.431384 7.735893 8.996565 8.684819 5.749651 4.846471 3.618500 2.904795 2.826472 2.208528 4.338545 1.105207 7.110718 6.376739 8.522548 7.414636 7.037633 8.716430 9.878155 9.309168 4.423556 3.215262 3.881508 2.750140 2.391603 3.108377 2.559300 4.817474 4.987823 4.730446 1.794628 1.781911 0.000000 C15H21NO2 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 0 226.16599999999988 AuxInfo=1/0/N:17,18,15,16,9,10,8,13,14,6,7,4,5,11,12,3,1,2/E:(1,2)(3,4)(5,6)(10,11)(12,13)(14,15)(17,18)/CRV:5.3,6.3,14.3,15.3,17.1,18.1/rA:39O1O1NCCCCCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s3s4;s2s3s5;s3;s13;s14;s14;s15;s16;s4;s5;s6;s7;s8;s8;s9;s10;s13;s13;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8784045 0.2533114 0.2190042 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= 11325 NPrTT= 57057 LenC2= 10299 LenP2D= 33599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.50D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.913577490766 -787.712215661449 0.201361829318 -788.204009817243 -0.491794155794 -788.307064285282 -0.103054468039 -788.337713693411 -0.030649408129 -788.357523058757 -0.019809365347 -788.358313365623 -0.000790306865 -788.358360835331 -0.000047469709 -788.358372128413 -0.000011293082 -788.358928850608 -0.000556722196 -788.358928396458 0.000000454150 -788.358929272589 -0.000000876131 -788.358929682954 -0.000000410365 -788.358929722787 -0.000000039833 -788.358929723067 -0.000000000280 -788.358929723421 -0.000000000354 -788.358929723401 0.000000000020 -788.358929723 17 7.843731259623e+02 -4.597431450761e+03 1.643515109949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923956. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 2.93D+02 9.75D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.50D+02 2.78D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.95D-01 6.08D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.51D-04 1.17D-03. 66 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 9.11D-09 8.38D-06. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.96D-13 4.50D-08. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.33D-16 1.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 540 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.923 3.574 165.939 -6.724 6.912 126.499 273.483 9.334 349.982 -13.273 45.425 227.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3228.200S 2018-02-14T00:12:40.000+01:00 -18.76139 -18.76060 -14.05865 -10.01939 -10.01847 -9.93525 -9.93187 -9.93141 -9.92741 -9.92712 -9.91239 -9.91190 -9.90829 -9.90234 -9.89176 -9.88889 -9.88047 -9.87208 -0.98166 -0.96253 -0.88031 -0.82355 -0.74700 -0.71466 -0.67643 -0.67049 -0.65591 -0.64141 -0.60534 -0.59398 -0.55035 -0.54647 -0.53010 -0.49864 -0.48573 -0.48008 -0.47546 -0.45672 -0.42808 -0.42215 -0.41139 -0.39891 -0.39431 -0.37780 -0.37627 -0.36675 -0.36559 -0.36075 -0.35773 -0.34303 -0.33874 -0.32968 -0.32703 -0.32538 -0.32018 -0.31531 -0.31095 -0.30022 -0.29914 -0.29281 -0.28115 -0.27467 -0.26910 -0.23983 -0.23632 -0.22146 -0.21439 -0.07481 -0.03850 -0.02806 0.07392 0.07879 0.08427 0.09153 0.09709 0.10552 0.10751 0.11102 0.11265 0.11726 0.11959 0.12381 0.12954 0.13250 0.13752 0.14204 0.14825 0.15151 0.15700 0.15863 0.16936 0.17231 0.17642 0.18051 0.18388 0.19243 0.19941 0.20092 0.20272 0.20707 0.20824 0.21656 0.22346 0.23113 0.23609 0.24496 0.25331 0.26430 0.27181 0.27394 0.28473 0.28803 0.29159 0.30246 0.30552 0.31228 0.31636 0.32422 0.32625 0.33508 0.34164 0.35226 0.35424 0.37070 0.37162 0.37945 0.39219 0.39570 0.40325 0.40944 0.41758 0.41998 0.42600 0.43722 0.44163 0.44234 0.44749 0.46234 0.47376 0.48209 0.49430 0.49815 0.51239 0.51595 0.52261 0.54215 0.54778 0.57083 0.57841 0.59501 0.61925 0.63054 0.63792 0.64510 0.65183 0.68026 0.68930 0.73843 0.74957 0.75740 0.78518 0.82425 0.83549 0.85730 0.86320 0.87952 0.90747 0.91915 0.93363 0.94211 0.95487 0.97574 0.98179 1.00960 1.01666 1.04216 1.05233 1.06276 1.07126 1.07420 1.09043 1.10923 1.12276 1.13108 1.13592 1.14786 1.15223 1.17998 1.18880 1.21862 1.22658 1.23834 1.24655 1.26494 1.30808 1.34092 1.36593 1.38410 1.40337 1.42259 1.50781 1.52996 1.69999 1.72501 22.35842 22.46838 22.48191 22.48802 22.56205 22.59000 22.60504 22.61550 22.63189 22.64862 22.66023 22.67293 22.67833 22.68520 22.70064 31.49548 41.54585 41.55830 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 O O N 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 -0.204336 -0.208181 -0.165518 -0.261483 -0.263071 -0.243323 -0.241470 -0.531727 -0.219968 -0.220951 0.111013 0.124047 -0.432845 0.026932 -0.402847 -0.401844 -0.709478 -0.725181 0.284622 0.286425 0.275064 0.275058 0.235570 0.259102 0.247005 0.247189 0.242575 0.242402 0.232911 0.204297 0.202796 0.198611 0.202131 0.213386 0.219985 0.215463 0.254877 0.211824 0.218937 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 O O N C C C C C C C C C C C C C C C -0.204336 -0.208181 -0.165518 0.023139 0.023353 0.031740 0.033588 -0.037056 0.027037 0.026239 0.111013 0.124047 0.052133 0.259844 0.004246 -0.001101 -0.060644 -0.039544 0.00000 5.43052006e-01 2.52365070e-02 -2.60302507e-01 1.95923443e+02 3.57414954e+00 1.65938855e+02 -6.72379133e+00 6.91241750e+00 1.26499455e+02 -15.6650 -5.3940 -0.0007 -0.0003 0.0007 9.9180 23.7960 45.5612 52.1476 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8395 45.5237 51.8974 80.6161 87.7240 104.7342 123.4269 166.5533 170.1856 205.3235 215.7122 232.8579 268.4747 292.3405 309.7654 319.5668 356.2755 383.6126 420.2999 470.9171 509.3487 512.6215 539.6375 596.7750 618.7401 621.0543 677.7031 720.2757 754.1264 757.6478 775.2239 782.8663 790.5120 802.6731 804.8220 880.5079 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