Gaussian 09 GINC-KIMIK2062 CBGUSER 000052737 EM64L-G09RevD.01 18-May-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 234.18799999999987 0 1 AuxInfo=1/0/N:19,16,18,8,6,7,4,5,14,15,12,13,17,10,11,3,9,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,9.3,10.3,11.3,12.3,15.3,17.3/rA:44ONCCCCCCC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2;s10;s9;s9;s11s12;s11s13;s10;s2;s17;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s13;s14;s15;s2;s16;s16;s16;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20303.inp" -scrdir="/scratch/" chk=000052737.chk nprocshared=4 mem=3GB #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 000052737 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 19 19 3 9 10 17 36 4 5 20 6 21 22 7 23 24 8 25 26 8 27 28 29 30 12 13 11 16 31 14 15 14 32 15 33 34 35 37 38 39 18 40 41 19 42 43 44 1.4235 1.3695 1.4746 1.4502 1.0204 1.528 1.5282 1.1001 1.5252 1.0967 1.0978 1.5252 1.0978 1.096 1.527 1.0969 1.0957 1.527 1.0958 1.0969 1.0957 1.0971 1.3905 1.3907 1.4912 1.5397 1.0992 1.3949 1.3948 1.3948 1.0863 1.3949 1.0858 1.0867 1.0866 1.096 1.0959 1.0958 1.4977 1.0975 1.0957 1.3379 1.0874 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 10 10 17 1 1 1 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 1 1 12 2 2 2 11 11 16 10 10 14 9 9 14 9 9 15 11 11 12 11 11 13 10 10 10 37 37 38 2 2 2 18 18 40 17 17 19 18 18 43 1 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 9 17 36 36 4 5 20 5 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 12 13 13 11 16 31 16 31 31 14 15 15 14 32 32 15 33 33 12 34 34 13 35 35 37 38 39 38 39 39 18 40 41 40 41 41 19 42 42 43 44 44 116.7288 110.3035 108.9213 109.7087 109.6218 109.6119 110.8735 111.6083 107.0296 108.0673 111.5914 109.8118 109.6212 110.0357 109.9095 105.7023 111.5928 109.5323 110.2627 109.8353 109.8548 105.5881 111.5901 109.4457 109.6739 109.4156 109.6591 106.9427 111.5879 109.6815 109.439 109.6476 109.4265 106.9448 111.7417 109.6511 109.361 109.6541 109.3628 106.9495 119.6864 119.7095 120.6041 112.3564 108.7568 107.7313 112.597 109.3568 105.7224 119.9825 120.0213 119.9962 119.703 120.5235 119.7736 119.6946 121.2544 119.0486 119.9978 120.9358 119.0664 120.0044 121.1662 118.8292 110.6799 110.7822 112.1788 107.6765 107.6659 107.6747 111.6182 110.3119 111.9331 107.5733 108.0763 107.1201 123.9917 117.538 118.4675 120.3817 121.6569 117.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 17 17 17 36 36 36 10 10 10 36 36 36 1 1 1 5 5 5 20 20 20 1 1 1 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 13 13 1 1 12 12 2 2 16 16 31 31 2 2 2 11 11 11 31 31 31 10 10 15 15 10 10 14 14 9 9 32 32 9 9 33 33 2 2 40 40 41 41 17 17 42 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 3 3 3 9 9 10 10 10 10 10 10 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 4 5 20 12 13 11 16 31 11 16 31 18 40 41 18 40 41 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 14 32 14 32 15 33 15 33 14 15 14 15 14 15 37 38 39 37 38 39 37 38 39 12 34 12 34 13 35 13 35 11 34 11 34 11 35 11 35 19 42 19 42 19 42 43 44 43 44 -118.5891 118.5862 -0.6385 119.995 -60.0337 59.5499 -175.109 -60.9652 -179.9895 -54.6484 59.4954 179.3828 59.8454 -59.3267 59.3959 -60.1415 -179.3135 -176.0206 61.6888 -54.0221 -54.3869 -176.6774 67.6117 63.6602 -58.6304 -174.3413 176.0267 54.1822 -61.5969 54.3872 -67.4573 176.7636 -63.0357 175.1198 59.3407 54.2844 -66.9701 176.0014 176.4462 55.1917 -61.8367 -67.5479 171.1977 54.1692 -54.2803 -175.9867 66.9818 67.389 -54.3174 -171.3488 -176.8906 61.403 -55.6285 -54.2717 -176.0678 66.9579 67.0003 -54.7958 -171.7702 -175.9973 62.2066 -54.7677 54.2701 176.0644 -66.9584 175.9961 -62.2096 54.7676 -66.9993 54.795 171.7722 179.9576 -0.0809 -0.0135 179.948 -179.9669 -0.5438 0.0042 179.4273 -118.2825 61.6779 118.5034 -61.5362 1.2898 -178.7497 179.7128 60.3465 -60.0114 -55.0868 -174.4532 65.189 64.2622 -55.1041 -175.462 179.9579 0.031 -0.0025 -179.9295 -179.9672 -0.1138 -0.0068 179.8466 0.0126 179.9409 -179.9492 -0.0209 0.0059 -179.8509 -179.4299 0.7133 119.2013 -61.4062 -119.6552 59.7373 -4.3026 175.0899 179.7009 -0.3691 0.3137 -179.7564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 264 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11727 LenP2D= 36886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.44D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00229 0.00268 0.00478 0.00594 0.00624 0.00697 0.00795 0.00848 0.01630 0.01679 0.01963 0.02033 0.02145 0.02148 0.02159 0.02167 0.02183 0.02198 0.02263 0.02322 0.02687 0.02918 0.02934 0.03778 0.03910 0.04114 0.04310 0.04525 0.04810 0.04876 0.04930 0.05039 0.05186 0.05433 0.05482 0.05569 0.05600 0.05625 0.06037 0.06124 0.06299 0.06634 0.07606 0.08067 0.08071 0.08108 0.08161 0.08188 0.08404 0.09113 0.09880 0.11950 0.12050 0.12078 0.13243 0.14212 0.15426 0.15639 0.15984 0.15995 0.15999 0.16003 0.16007 0.16019 0.16069 0.16072 0.16366 0.17072 0.17778 0.18366 0.21526 0.21788 0.21974 0.22231 0.22810 0.23549 0.24209 0.24454 0.24952 0.27891 0.28277 0.28538 0.28655 0.29723 0.30057 0.30255 0.32488 0.32795 0.33501 0.33748 0.33922 0.33936 0.33974 0.34021 0.34029 0.34039 0.34082 0.34104 0.34132 0.34135 0.34158 0.34165 0.34174 0.34195 0.34530 0.34738 0.35119 0.35184 0.35217 0.35260 0.35411 0.35468 0.35857 0.35921 0.38640 0.40647 0.42354 0.42943 0.44167 0.45857 0.46643 0.47750 0.47906 0.51416 0.58221 RFO step: Lambda=-1.72727811D-08. 1 2 0.00119504 0.00000098 0.00000067 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.80451 2.65537 2.80081 2.80417 1.94502 2.90422 2.91637 2.10094 2.92624 2.08916 2.09321 2.92875 2.09374 2.08935 2.92557 2.09749 2.09101 2.92524 2.09121 2.09797 2.09204 2.09649 2.67905 2.68177 2.89708 2.92663 2.12003 2.67937 2.67201 2.66086 2.06833 2.66953 2.06751 2.07458 2.07151 2.08504 2.09337 2.08725 2.85979 2.12129 2.08888 2.56121 2.08410 2.07115 2.07297 2.08678 2.00796 1.94607 1.95137 1.84724 1.94188 1.90326 1.94366 1.90374 1.92214 1.93196 1.90983 1.89218 1.93698 1.92009 1.87128 1.92909 1.88387 1.93333 1.91572 1.93106 1.86918 1.94471 1.91010 1.91343 1.90553 1.92655 1.86159 1.94192 1.91317 1.91176 1.92758 1.90658 1.86101 1.93916 1.92369 1.90529 1.92354 1.90399 1.86654 2.00736 2.18897 2.08665 1.93959 1.89686 1.94130 1.93255 1.87219 1.88071 2.10723 2.11158 2.06341 2.09449 2.06761 2.12100 2.08714 2.11602 2.08002 2.11499 2.08706 2.08113 2.11969 2.06119 2.10217 1.93029 1.93860 1.91914 1.88807 1.89074 1.89584 1.94626 1.94230 1.89731 1.89719 1.92076 1.85805 2.18414 2.02144 2.07738 2.12367 2.12032 2.03920 -2.75867 1.41071 -0.71284 3.12301 0.00323 1.22726 -2.92510 -0.85739 -2.81029 -0.67946 1.38825 3.00266 0.88100 -1.15987 0.75966 -1.36200 2.88032 -3.10544 1.03763 -0.99790 -0.99279 -3.13290 1.11474 1.13224 -1.00787 -3.04341 3.05166 0.95643 -1.08479 0.99532 -1.09990 -3.14112 -1.11900 3.06896 1.02774 0.97127 -1.13788 3.10918 3.09550 0.98635 -1.04977 -1.11961 3.05443 1.01831 -0.97512 -3.11229 1.13466 1.10088 -1.03629 -3.07252 -3.12319 1.02283 -1.01340 -0.95643 -3.09387 1.14410 1.15540 -0.98204 -3.02726 -3.08678 1.05897 -0.98625 0.95903 3.09656 -1.14226 3.08787 -1.05779 0.98657 -1.15379 0.98374 3.02810 -3.11857 0.00934 0.00258 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0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00006 0.00009 -0.00004 0.00001 -0.00003 0.00009 -0.00004 0.00003 -0.00007 0.00005 0.00002 -0.00006 0.00005 0.00001 -0.00004 -0.00004 0.00008 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00000 0.00006 -0.00002 0.00003 -0.00002 -0.00004 -0.00001 -0.00005 0.00010 -0.00009 0.00005 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00004 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00006 0.00003 0.00012 0.00014 0.00009 0.00017 0.00019 0.00175 0.00165 0.00165 0.00173 0.00163 0.00163 -0.00013 -0.00010 -0.00012 -0.00004 -0.00001 -0.00003 -0.00023 -0.00020 -0.00022 0.00012 0.00014 0.00013 0.00006 0.00007 0.00006 0.00024 0.00025 0.00025 0.00003 0.00004 0.00006 0.00002 0.00004 0.00006 0.00003 0.00004 0.00006 -0.00006 -0.00008 -0.00006 -0.00009 -0.00011 -0.00008 -0.00006 -0.00008 -0.00006 0.00003 0.00007 0.00005 0.00000 0.00004 0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00005 -0.00004 0.00000 -0.00004 -0.00002 -0.00001 -0.00005 -0.00004 0.00014 0.00012 0.00009 0.00007 -0.00014 -0.00017 -0.00008 -0.00011 -0.00038 -0.00041 -0.00042 -0.00045 -0.00047 -0.00051 0.00021 0.00022 0.00022 0.00022 0.00023 0.00023 0.00023 0.00024 0.00024 -0.00008 -0.00009 -0.00005 -0.00006 0.00009 0.00005 0.00006 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00005 0.00003 0.00007 0.00125 0.00119 0.00137 0.00131 0.00141 0.00135 -0.00002 -0.00010 0.00005 -0.00003 2.80432 2.65554 2.80086 2.80413 1.94501 2.90428 2.91641 2.10095 2.92624 2.08916 2.09321 2.92875 2.09375 2.08936 2.92556 2.09749 2.09101 2.92525 2.09121 2.09797 2.09205 2.09648 2.67901 2.68174 2.89710 2.92659 2.12002 2.67939 2.67201 2.66088 2.06832 2.66954 2.06751 2.07458 2.07150 2.08504 2.09337 2.08726 2.85982 2.12129 2.08888 2.56120 2.08410 2.07115 2.07297 2.08679 2.00797 1.94605 1.95141 1.84728 1.94196 1.90335 1.94360 1.90367 1.92206 1.93196 1.90984 1.89218 1.93695 1.92010 1.87129 1.92908 1.88385 1.93334 1.91572 1.93107 1.86919 1.94473 1.91007 1.91344 1.90552 1.92656 1.86159 1.94194 1.91317 1.91175 1.92759 1.90658 1.86100 1.93914 1.92368 1.90531 1.92353 1.90400 1.86655 2.00733 2.18892 2.08674 1.93955 1.89687 1.94126 1.93263 1.87214 1.88074 2.10715 2.11163 2.06343 2.09443 2.06765 2.12102 2.08710 2.11599 2.08010 2.11499 2.08702 2.08116 2.11967 2.06120 2.10217 1.93034 1.93858 1.91918 1.88804 1.89070 1.89584 1.94621 1.94239 1.89722 1.89724 1.92076 1.85805 2.18420 2.02139 2.07738 2.12367 2.12035 2.03916 -2.75868 1.41071 -0.71286 3.12301 0.00329 1.22729 -2.92498 -0.85725 -2.81020 -0.67929 1.38844 3.00441 0.88265 -1.15822 0.76138 -1.36037 2.88194 -3.10557 1.03753 -0.99803 -0.99283 -3.13291 1.11471 1.13201 -1.00807 -3.04363 3.05178 0.95657 -1.08466 0.99538 -1.09983 -3.14106 -1.11876 3.06922 1.02799 0.97130 -1.13784 3.10925 3.09552 0.98638 -1.04972 -1.11958 3.05447 1.01837 -0.97518 -3.11237 1.13460 1.10080 -1.03639 -3.07260 -3.12325 1.02274 -1.01347 -0.95640 -3.09379 1.14415 1.15540 -0.98200 -3.02724 -3.08678 1.05901 -0.98623 0.95902 3.09651 -1.14230 3.08787 -1.05783 0.98655 -1.15380 0.98369 3.02806 -3.11843 0.00946 0.00267 3.13056 3.11883 -0.01837 0.00003 -3.13717 -2.55964 0.63006 1.61355 -1.47994 -0.43429 2.75541 -3.11186 1.07465 -1.02444 -0.97675 -3.07343 1.11067 1.06581 -1.03088 -3.12996 -3.08938 0.05886 0.00541 -3.12953 3.09200 -0.06713 -0.00266 3.12139 -0.00548 3.12949 -3.13294 0.00203 0.00000 -3.12364 3.13729 0.01365 2.19299 -0.97142 -1.94245 1.17632 0.08616 -3.07826 3.11268 -0.02821 -0.00541 3.13688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000005 0.008424 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.996568e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 19 19 3 9 10 17 36 4 5 20 6 21 22 7 23 24 8 25 26 8 27 28 29 30 12 13 11 16 31 14 15 14 32 15 33 34 35 37 38 39 18 40 41 19 42 43 44 1.4841 1.4052 1.4821 1.4839 1.0293 1.5368 1.5433 1.1118 1.5485 1.1055 1.1077 1.5498 1.108 1.1056 1.5481 1.1099 1.1065 1.548 1.1066 1.1102 1.1071 1.1094 1.4177 1.4191 1.5331 1.5487 1.1219 1.4179 1.414 1.4081 1.0945 1.4127 1.0941 1.0978 1.0962 1.1034 1.1078 1.1045 1.5133 1.1225 1.1054 1.3553 1.1029 1.096 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 10 10 17 1 1 1 4 4 5 3 3 3 6 6 21 3 3 3 7 7 23 4 4 4 8 8 25 5 5 5 8 8 27 6 6 6 7 7 29 1 1 12 2 2 2 11 11 16 10 10 14 9 9 14 9 9 15 11 11 12 11 11 13 10 10 10 37 37 38 2 2 2 18 18 40 17 17 19 18 18 43 1 2 2 2 3 3 3 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 9 17 36 36 4 5 20 5 20 20 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 8 27 28 27 28 28 7 29 30 29 30 30 12 13 13 11 16 31 16 31 31 14 15 15 14 32 32 15 33 33 12 34 34 13 35 35 37 38 39 38 39 39 18 40 41 40 41 41 19 42 42 43 44 44 119.5639 115.0478 111.5014 111.8051 105.8389 111.2615 109.0487 111.3636 109.0764 110.1304 110.6934 109.4254 108.414 110.9805 110.013 107.2163 110.5289 107.9379 110.7719 109.7626 110.6415 107.0959 111.4236 109.4405 109.6317 109.1788 110.3832 106.6613 111.2641 109.6168 109.536 110.4424 109.2391 106.6281 111.1059 110.2194 109.1651 110.211 109.0904 106.945 115.0134 125.419 119.556 111.1303 108.6822 111.228 110.7269 107.2684 107.7567 120.7352 120.9844 118.2248 120.0056 118.4651 121.5245 119.584 121.2392 119.1763 121.1797 119.5795 119.2397 121.4491 118.0977 120.4456 110.5972 111.0735 109.9589 108.1783 108.3316 108.6239 111.5125 111.2854 108.7078 108.7007 110.0513 106.4583 125.1422 115.8202 119.025 121.6771 121.4852 116.8377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 3 3 17 17 17 36 36 36 10 10 10 36 36 36 1 1 1 5 5 5 20 20 20 1 1 1 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 13 13 1 1 12 12 2 2 16 16 31 31 2 2 2 11 11 11 31 31 31 10 10 15 15 10 10 14 14 9 9 32 32 9 9 33 33 2 2 40 40 41 41 17 17 42 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 3 3 3 9 9 10 10 10 10 10 10 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 4 5 20 12 13 11 16 31 11 16 31 18 40 41 18 40 41 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 8 27 28 8 27 28 8 27 28 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 14 32 14 32 15 33 15 33 14 15 14 15 14 15 37 38 39 37 38 39 37 38 39 12 34 12 34 13 35 13 35 11 34 11 34 11 35 11 35 19 42 19 42 19 42 43 44 43 -158.0601 80.828 -40.8428 178.935 0.185 70.3168 -167.5959 -49.1246 -161.0175 -38.9303 79.541 172.0398 50.4775 -66.4555 43.5252 -78.0371 165.0299 -177.9286 59.452 -57.1757 -56.8828 -179.5022 63.8701 64.8727 -57.7467 -174.3744 174.8471 54.7995 -62.1537 57.0279 -63.0197 -179.9729 -64.1138 175.8386 58.8854 55.6497 -65.1959 178.143 177.3591 56.5135 -60.1476 -64.1486 175.0058 58.3447 -55.8704 -178.3213 65.0112 63.076 -59.3749 -176.0425 -178.9454 58.6037 -58.0638 -54.7992 -177.2655 65.5519 66.1994 -56.2669 -173.4495 -176.8593 60.6744 -56.5082 54.9485 177.4196 -65.4469 176.9217 -60.6072 56.5263 -66.1072 56.364 173.4974 -178.681 0.5352 0.148 179.3643 178.7038 -1.0428 0.0059 -179.7406 -146.6349 36.1231 92.4734 -84.7686 -24.8559 157.9021 -178.3086 61.5601 -58.7083 -55.9764 -176.1077 63.6239 61.0528 -59.0785 -179.3469 -177.0037 3.3776 0.3128 -179.3058 177.1535 -3.8492 -0.156 178.8412 -0.3124 179.3075 -179.5041 0.1158 -0.0001 -178.974 179.7518 0.7778 125.5776 -55.7265 -111.3727 67.3232 4.8559 -176.4482 178.3446 -1.6105 -0.3128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,16,18,8,6,7,4,5,14,15,12,13,17,10,11,3,9,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,9.3,10.3,11.3,12.3,15.3,17.3/rA:44ONCCCCCCC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2;s10;s9;s9;s11s12;s11s13;s10;s2;s17;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s13;s14;s15;s2;s16;s16;s16;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.350906 0.000000 1.423522 6.844182 0.000000 2.412876 7.786255 1.527976 0.000000 2.412917 7.799512 1.528202 2.527829 0.000000 3.767499 8.669852 2.525107 1.525215 2.952358 0.000000 3.767542 8.681767 2.525288 2.952457 1.525184 2.528050 0.000000 4.239874 9.439883 2.949346 2.524318 2.524208 1.527046 1.526984 0.000000 1.369502 5.021841 2.378152 3.430466 3.430492 4.721033 4.721063 5.327407 0.000000 5.641957 1.474625 6.409974 7.377530 7.377683 8.464889 8.465024 9.217246 4.272454 0.000000 4.150781 2.463924 4.957272 5.949254 5.949142 7.090846 7.090756 7.814444 2.781279 1.491176 0.000000 2.386497 4.696115 3.448614 4.087239 4.689866 5.466797 5.930912 6.321893 1.390531 3.781476 2.415997 0.000000 2.386928 4.351179 2.970841 4.309303 3.644191 5.347199 4.827240 5.746546 1.390706 3.781768 2.415981 2.415919 0.000000 3.658354 3.526944 4.622739 5.342531 5.816480 6.626708 7.014454 7.506474 2.408586 2.499695 1.394943 1.394841 2.789730 0.000000 3.658612 3.052501 4.278088 5.514198 5.011608 6.528294 6.109674 7.028686 2.408645 2.500077 1.394819 2.789646 1.394853 2.415959 0.000000 6.394060 2.450547 7.265591 8.391244 8.018166 9.513834 9.186429 10.098258 5.068015 1.539659 2.521615 4.748859 4.390759 3.584335 3.094298 0.000000 6.235526 1.450210 6.561776 7.270693 7.687786 8.055463 8.433877 8.993987 4.998949 2.400359 2.885791 4.558434 4.580362 3.523095 3.551245 3.747263 0.000000 7.315651 2.438572 7.409288 8.065462 8.466803 8.622297 8.998883 9.543792 6.170657 3.744458 4.274701 5.881866 5.637416 4.965263 4.672918 4.886707 1.497704 0.000000 7.321659 3.497965 7.155822 7.727512 8.152503 8.057987 8.466460 8.952126 6.340548 4.744226 4.953811 6.248397 5.799726 5.583675 5.076376 5.912278 2.504730 1.337913 0.000000 2.086271 6.144502 1.100079 2.128248 2.142040 2.758407 2.769110 3.311946 2.439305 5.920126 4.554778 3.481841 2.672417 4.419556 3.814462 6.863424 5.786022 6.498327 6.150865 0.000000 2.683959 7.354708 2.161763 1.096652 3.474718 2.162183 3.942998 3.473233 3.374432 6.967475 5.606451 3.676957 4.384003 4.854030 5.409264 8.114088 6.697821 7.505136 7.212746 2.444913 0.000000 2.622419 8.517600 2.160204 1.097817 2.831506 2.161451 3.388938 2.831680 3.835834 7.954089 6.494280 4.404603 4.864893 5.758593 6.117805 8.888688 8.071459 8.969819 8.716593 3.043601 1.749143 0.000000 2.622243 8.531265 2.159281 2.828975 1.097836 3.386146 2.160495 2.829177 3.836175 7.955091 6.494915 5.003859 4.246982 6.229168 5.639205 8.515002 8.473699 9.355953 9.119911 3.053229 3.825097 2.692050 0.000000 2.689739 7.386966 2.167228 3.477824 1.096040 3.944323 2.159400 3.471294 3.382018 6.975931 5.614452 4.752753 3.204997 5.714015 4.509205 7.452135 7.456818 8.231310 7.977154 2.472269 4.305079 3.828881 1.747351 0.000000 4.126110 8.188192 2.820324 2.154880 3.378319 1.096932 2.823786 2.156103 4.817639 8.162284 6.879454 5.541605 5.262326 6.541703 6.306736 9.278606 7.486314 7.896954 7.218507 2.603929 2.459680 3.061426 4.070752 4.194033 0.000000 4.560165 9.466800 3.470082 2.156883 3.937590 1.095715 3.471940 2.158303 5.537496 9.250184 7.890535 6.112078 6.297482 7.293328 7.449296 10.363013 8.752249 9.302410 8.719268 3.761281 2.504927 2.454932 4.191812 4.974681 1.761923 0.000000 4.560337 9.485512 3.470413 3.937724 2.157016 3.471934 1.095799 2.158165 5.537682 9.250573 7.890570 6.807562 5.538576 7.885282 6.819805 9.848751 9.338202 9.889787 9.353704 3.774751 4.973849 4.194893 2.454832 2.499216 3.821364 4.293294 0.000000 4.126072 8.201492 2.820447 3.378451 2.154732 2.823903 1.096885 2.156152 4.817585 8.162351 6.879273 6.025992 4.699638 6.956747 5.845429 8.922135 7.915474 8.330164 7.697896 2.615906 4.191443 4.073086 3.060793 2.459164 2.678305 3.821467 1.761976 0.000000 5.280273 10.123189 3.934954 3.468676 3.468604 2.158198 2.158183 1.095711 6.295900 10.021853 8.664418 7.285949 6.616647 8.416955 7.844652 10.931319 9.615772 10.025227 9.308713 4.110640 4.296584 3.828652 3.826447 4.294286 2.452057 2.502583 2.502465 2.452189 0.000000 4.444397 10.138373 3.374629 2.818800 2.818717 2.155496 2.155465 1.097056 5.685828 9.781392 8.331867 6.639984 6.243250 7.917079 7.587361 10.606779 9.742181 10.397073 9.882440 4.008307 3.818118 2.684947 2.682155 3.814744 3.057419 2.451220 2.451053 3.057448 1.762097 0.000000 6.094868 2.090472 6.945345 7.753195 8.037230 8.906017 9.154373 9.779401 4.751134 1.099202 2.125656 3.951263 4.541470 2.558468 3.399708 2.120377 2.629056 4.013877 5.127970 6.520157 7.220351 8.269884 8.554686 7.738909 8.634446 9.601024 9.990021 8.905289 10.607958 10.301211 0.000000 2.632781 5.585570 3.692364 3.950617 5.002770 5.401057 6.212295 6.367699 2.155918 4.650059 3.398900 1.086296 3.401838 2.151847 3.875936 5.638669 5.305107 6.614066 6.956852 3.925501 3.408668 4.076994 5.163201 5.264470 5.605184 5.877110 7.109271 6.434138 7.352093 6.565194 4.623135 0.000000 2.645748 5.056744 2.875293 4.367057 3.098594 5.200612 4.192351 5.325204 2.163336 4.642552 3.393417 3.406179 1.085821 3.875414 2.143692 5.083791 5.336061 6.221570 6.227352 2.574077 4.681170 4.936787 3.779944 2.416570 5.120289 6.232966 4.771582 4.022851 6.138552 5.846833 5.498032 4.308019 0.000000 4.528159 3.773203 5.511031 6.041289 6.778473 7.344095 7.961601 8.335628 3.387731 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2.649948 4.230867 4.073456 3.103051 2.521887 2.676134 3.851343 1.777716 0.000000 5.373792 10.716199 3.977520 3.518603 3.517937 2.192495 2.192234 1.107062 6.421033 10.395949 8.966004 7.693747 6.542863 8.857413 7.889884 10.842436 10.900442 11.659396 11.429717 4.201216 4.367156 3.854100 3.841550 4.364367 2.497498 2.542469 2.542697 2.498884 0.000000 4.505672 10.428317 3.398424 2.840073 2.835829 2.180655 2.179532 1.109415 5.698088 9.871249 8.395160 6.797017 6.141289 8.057300 7.519498 10.241311 10.705635 11.661009 11.618685 4.074466 3.851789 2.672795 2.653667 3.839750 3.092681 2.500814 2.500566 3.092676 1.781099 0.000000 6.198543 2.158563 7.286086 8.495203 7.811508 9.749713 9.156797 10.162067 4.845820 1.121873 2.151746 4.038432 4.601339 2.641112 3.428198 2.171831 2.719196 4.098877 5.262073 7.114542 8.372907 8.776868 8.112216 7.164452 9.708690 10.621364 9.677841 9.081419 11.102838 10.485054 0.000000 2.552567 5.864977 4.035718 4.722137 4.818976 6.233031 6.307950 6.787741 2.164937 4.753097 3.460260 1.094514 3.433878 2.189119 3.910183 5.453271 6.054941 7.496051 8.058412 4.498204 4.616437 4.600140 4.705517 4.793722 6.610176 6.862217 6.978496 6.682550 7.871156 6.796260 4.743769 0.000000 2.808795 4.928402 2.672147 4.138754 2.972746 4.843755 3.888447 5.017004 2.195764 4.732490 3.445964 3.452076 1.094080 3.915751 2.167839 5.354034 5.242280 6.119034 6.223704 2.137486 4.446024 4.807020 3.832465 2.401486 4.643984 5.898904 4.532570 3.578902 5.788710 5.632761 5.552461 4.347700 0.000000 4.547909 4.076855 5.894938 6.896613 6.520107 8.316271 8.005669 8.789157 3.437542 2.767990 2.179971 2.167489 3.919668 1.097820 3.428029 3.517819 4.420621 5.933396 6.825686 6.033399 6.767965 6.958505 6.585463 6.111430 8.495735 9.072478 8.582032 8.175100 9.826579 8.930218 2.406326 2.516721 5.013520 0.000000 4.682645 2.573684 5.049996 6.497766 5.298294 7.322658 6.276086 7.499567 3.445370 2.742616 2.158925 3.911863 2.183254 3.416954 1.096194 3.376768 3.230940 4.073875 4.531414 4.546663 6.637493 7.082043 5.985226 4.487077 7.066378 8.355480 6.745120 5.915500 8.248093 8.071451 3.759185 5.006183 2.501536 4.324814 0.000000 7.475287 1.029262 8.180606 9.550315 8.522490 10.534830 9.607065 10.809323 6.083797 2.091490 3.371899 5.813962 5.227285 4.591410 3.821530 2.536092 2.096666 2.608916 3.849646 7.734011 9.517658 10.044047 9.061459 7.694335 10.278329 11.516092 10.034432 9.274742 11.593444 11.320197 2.603830 6.758625 5.812364 4.798643 3.359631 0.000000 6.253463 3.428246 7.264188 8.610753 7.298813 9.796744 8.661606 9.837919 4.979051 2.195029 2.759167 4.321696 4.717998 3.191054 3.698149 1.103354 4.668279 5.881108 7.015619 7.319965 8.799082 8.720485 7.411293 6.479420 9.925211 10.735645 8.914231 8.747324 10.779602 10.009249 2.516731 5.007947 5.579327 3.141910 3.997604 3.596135 0.000000 7.548765 2.742704 8.450296 9.847571 8.546632 10.957668 9.799634 11.044388 6.181448 2.204397 3.504270 5.632217 5.627174 4.346363 4.331981 1.107763 4.064093 4.954211 6.205120 8.303971 9.965406 10.099881 8.820448 7.662903 10.934347 11.935034 10.068792 9.712253 11.921209 11.343627 2.513018 6.422409 6.380396 4.281000 4.233305 2.396226 1.790853 0.000000 6.390285 2.701345 7.096070 8.569450 7.015586 9.553752 8.182296 9.504116 5.073874 2.187754 2.811338 4.880388 4.322226 3.869096 3.133567 1.104526 4.153444 5.073709 6.093066 6.941260 8.822087 8.862254 7.349070 6.059051 9.525838 10.577547 8.386374 8.075676 10.333180 9.832874 3.095308 5.803277 4.924935 4.233989 2.940282 2.765371 1.789960 1.796833 0.000000 7.048627 2.161353 7.906293 9.010609 8.692552 10.120734 9.835304 10.754471 5.773435 2.730254 3.451370 5.292827 5.279668 4.169276 4.148576 4.090111 1.122539 2.153980 3.202853 7.422536 8.682975 9.532482 9.233352 8.131422 9.829199 10.958175 10.504334 9.518617 11.586933 11.280209 2.463865 6.048452 6.002093 4.196366 4.133797 2.600519 4.801849 4.211880 4.674029 0.000000 5.812365 2.115676 6.450686 7.580915 7.254445 8.564635 8.273270 9.190180 4.600848 2.803010 2.815532 4.526232 3.893927 3.725693 2.929227 4.243532 1.105390 2.158513 2.674934 5.838165 7.294078 8.221085 7.920966 6.726259 8.191936 9.434797 8.979117 7.869815 9.963919 9.802430 3.104835 5.422851 4.447678 4.204742 2.845612 2.978986 4.968991 4.724880 4.482432 1.784681 0.000000 8.785429 2.790780 9.342041 10.572700 9.922204 11.439768 10.836030 11.920897 7.492183 4.157569 5.124310 7.346061 6.578547 6.255147 5.337057 4.996901 2.227183 1.102858 2.122191 8.669801 10.351812 11.236783 10.622216 9.209659 10.978060 12.363004 11.395367 10.314148 12.607227 12.585608 4.362054 8.261066 6.988885 6.469936 4.758055 2.491899 6.016232 4.798671 5.191463 2.615652 3.122691 0.000000 9.127683 4.492545 9.374211 10.451150 10.075787 11.071863 10.712934 11.668305 8.042250 5.883189 6.353699 8.228729 7.028306 7.455852 6.115925 6.912671 3.543996 2.144356 1.096003 8.490374 10.141799 11.294080 10.946086 9.494860 10.402599 11.935709 11.361482 9.999155 12.197083 12.491511 6.223228 9.152039 7.137296 7.893746 5.448363 4.563031 7.918262 6.958222 6.899991 4.124629 3.767914 2.466185 0.000000 7.415088 3.935953 7.655646 8.658649 8.486396 9.319015 9.154736 10.009955 6.422018 5.087512 5.150109 6.691022 5.502370 6.115240 4.797198 6.338106 2.815754 2.143191 1.096967 6.770434 8.301419 9.507723 9.352315 8.015825 8.673528 10.152054 9.892565 8.486367 10.579678 10.817863 5.461230 7.579673 5.617838 6.667132 4.320646 4.423759 7.217050 6.661589 6.343611 3.495372 2.485530 3.110849 1.868189 0.000000 0.6629765 0.1382946 0.1273889 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= 231 231 231 232 232 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 13530 NPrTT= 67635 LenC2= 11449 LenP2D= 35763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -791.232198397471 -791.363417421778 -0.131219024307 -791.625220149597 -0.261802727819 -791.630215327101 -0.004995177504 -791.644391552426 -0.014176225325 -791.645177823712 -0.000786271286 -791.645201843963 -0.000024020251 -791.645208662357 -0.000006818394 -791.645102855628 0.000105806729 -791.645105973166 -0.000003117538 -791.645104832488 0.000001140678 -791.645106686703 -0.000001854215 -791.645106717957 -0.000000031255 -791.645106718401 -0.000000000443 -791.645106718489 -0.000000000088 -791.645106718489 0.000000000000 -791.645106718 16 7.887772508261e+02 -4.659353878724e+03 1.669733703188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75702475e-01 4.28036963e-01 1.85964376e-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 44 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010503159 -0.025832995 0.017484454 -0.009887928 -0.005958942 -0.013037728 -0.021545131 0.019686554 -0.009155311 0.000304276 -0.003322802 0.006567376 -0.001134719 -0.003874508 -0.003127649 -0.001953634 0.002312801 0.001311512 -0.002764683 0.000887441 -0.002303012 -0.003612837 0.003118651 -0.000826910 0.003537376 -0.000262213 -0.000384125 0.021621239 -0.010819564 -0.009692890 0.011061850 0.000494794 0.000328795 0.000107329 -0.005506365 0.015575796 0.007797603 0.004250748 -0.016273402 -0.001732900 -0.003284609 0.004646341 -0.005683967 0.001300837 -0.009499368 -0.001853251 -0.002433770 -0.000324717 0.001019581 0.021225899 0.004297688 0.003277619 -0.005520078 0.001580648 -0.003479563 0.010673562 -0.002253802 0.007582335 0.004168777 -0.002900639 0.005983587 0.001307190 0.004292340 -0.003773374 -0.006468128 -0.000210301 -0.003360856 -0.004922407 0.004497199 0.005654157 -0.001972975 -0.004938531 0.004332339 0.006874358 -0.001912788 -0.002889971 0.002908369 0.006160677 -0.003554117 -0.001225163 -0.006316019 0.004255886 0.006594642 -0.003139759 -0.005157924 0.005631399 -0.001645105 -0.004989616 -0.005581935 0.002151464 -0.000173929 -0.005509810 0.014955585 -0.005708930 -0.000849926 0.003544388 -0.006091537 0.000035685 -0.003662889 0.005467988 -0.000197402 0.004080542 0.005515969 0.001956753 -0.003254681 0.009510643 0.000902078 -0.005833260 -0.001522136 -0.005021675 0.002151091 0.007430801 0.000597447 0.000032831 -0.002645348 0.002883502 -0.004401700 0.002107460 -0.003053966 0.017028123 -0.004412884 -0.004221499 -0.002230985 0.009919895 -0.000387381 -0.000913600 0.000181395 0.008343903 -0.002146350 -0.008236931 0.000072724 -0.000301326 0.025832995 0.007100650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -791.669746743288 -791.669756792541 -0.000010049253 -791.669756645609 0.000000146932 -791.669756836321 -0.000000190712 -791.669756840339 -0.000000004018 -791.669756841357 -0.000000001018 -791.669756841382 -0.000000000025 -791.669756841401 -0.000000000020 -791.669756841 8 7.874479848342e+02 -4.585272115680e+03 1.633607170195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194318 IEndB= 194318 NGot= 402653184 MDV= 402533347 LenX= 402533347 LenY= 402475306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775358 -13.975708 -9.952117 -9.949954 -9.927881 -9.916012 -9.904991 -9.895613 -9.895112 -9.894786 -9.894193 -9.893662 -9.891689 -9.891535 -9.891470 -9.891262 -9.890825 -9.889939 -9.882335 -0.950647 -0.822187 -0.766319 -0.750085 -0.710346 -0.683714 -0.670879 -0.669341 -0.661542 -0.636615 -0.589147 -0.566844 -0.553142 -0.546184 -0.530202 -0.504848 -0.497842 -0.497224 -0.468264 -0.436655 -0.423385 -0.421021 -0.415260 -0.400417 -0.395737 -0.390733 -0.390119 -0.376964 -0.369199 -0.363377 -0.358858 -0.356001 -0.347409 -0.343758 -0.335931 -0.328953 -0.320794 -0.315888 -0.306861 -0.300274 -0.297863 -0.295423 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|44 H 1S|2S 1.13233 0.85934 0.94070 0.92474 0.98704 1.22589 1.21698 0.19547 0.40132 0.40853 1.15938 0.83097 0.83103 0.79303 1.05965 0.92908 1.04933 0.28547 0.12144 0.28760 1.17448 0.81403 0.74461 0.55483 0.81897 0.85575 0.85877 0.02445 0.08878 0.03337 1.17428 0.81418 0.72326 0.63780 0.86452 0.91280 0.88943 0.08966 0.19337 0.15497 1.17428 0.81421 0.72344 0.63190 0.89769 0.89296 0.87609 0.16189 0.15218 0.12018 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0.205843 0.204477 0.192495 0.201445 0.192329 0.189564 0.246300 0.235104 0.230757 0.274029 0.255114 0.230879 0.203333 0.236225 0.186985 0.234751 0.201671 0.214564 0.220215 0.00000 -4.78273204e-02 1.84708671e-01 -2.88116929e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1216 0.4695 -0.7323 0.8783 -96.1676 -114.7416 -118.1149 -5.6139 1.5770 -1.3667 13.5071 -5.0668 -8.4402 -5.6139 1.5770 -1.3667 35.0672 -29.7835 -15.6647 4.1811 -17.8828 -22.7723 -5.1928 -22.3893 -3.3750 -8.4661 -8832.8707 -1619.7615 -788.3709 -217.6649 -72.0493 -169.4138 11.7178 73.1618 36.6922 -1833.1275 -1731.0255 -415.9745 -20.2106 3.2291 -100.7021 0 -791.6697568 5.337E-9 1.355E-5 10.0421917,-3.7670779,-6.2751138,-4.1738003,1.1724568,-1.0161423 C01 [X(C17H25N1O1)] -0.0478273 0.1847087 -0.2881169 @ -0.000075699 0.000028684 -0.000013788 0.000018409 0.000010237 0.000015193 0.000055083 -0.000037711 0.000040672 -0.000014187 0.000006143 0.000008268 -0.000003653 0.000002759 -0.000004301 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-0.000004762 -0.000004242 -0.000004361 0.000000361 0.000002376 -0.000003302 -0.000006049 0.000002091 0.000004103 0.000001859 -0.000006417 -0.000003718 -0.000000880 -0.000002084 -0.000003208 -0.000010586 -0.000000959 -0.000001630 -0.000007444 -0.000003069 -0.000001017 -0.000008005 0.000000701 0.000003940 0.000004510 -0.000001394 -0.000005145 -0.000003422 -0.000001811 -0.000006261 -0.000012738 0.000000221 0.000000206 0.000001943 -0.000000013 0.000001374 0.000000003 234.18799999999987 AuxInfo=1/0/N:19,16,18,8,6,7,4,5,14,15,12,13,17,10,11,3,9,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,9.3,10.3,11.3,12.3,15.3,17.3/rA:44ONCCCCCCC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2;s10;s9;s9;s11s12;s11s13;s10;s2;s17;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s13;s14;s15;s2;s16;s16;s16;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000052737 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:19,16,18,8,6,7,4,5,14,15,12,13,17,10,11,3,9,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,9.3,10.3,11.3,12.3,15.3,17.3/rA:44ONCCCCCCC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2;s10;s9;s9;s11s12;s11s13;s10;s2;s17;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s13;s14;s15;s2;s16;s16;s16;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20955.inp" -scrdir="/scratch/" chk=000052737-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 000052737 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000276 0.000078 0.075863 0.026068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.934176e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.5472193653 240 556 240 71 71 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,16,18,8,6,7,4,5,14,15,12,13,17,10,11,3,9,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,9.3,10.3,11.3,12.3,15.3,17.3/rA:44ONCCCCCCC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2;s10;s9;s9;s11s12;s11s13;s10;s2;s17;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s13;s14;s15;s2;s16;s16;s16;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.510422 0.000000 1.484083 7.228150 0.000000 2.410275 8.567697 1.536848 0.000000 2.499056 7.660581 1.543276 2.543936 0.000000 3.803442 9.575685 2.538038 1.548499 2.981881 0.000000 3.861128 8.768111 2.541886 2.983047 1.549828 2.553208 0.000000 4.317695 9.913237 2.977519 2.558491 2.557013 1.548144 1.547970 0.000000 1.405160 5.128095 2.496957 3.711560 3.239315 4.991605 4.649611 5.415003 0.000000 5.783864 1.482124 6.719732 8.039872 7.115142 9.193933 8.392841 9.498254 4.383306 0.000000 4.252144 2.487008 5.212896 6.514453 5.686688 7.698176 7.007784 8.038566 2.851142 1.533070 0.000000 2.380956 4.898440 3.758109 4.745007 4.481364 6.162924 5.961799 6.646631 1.417692 3.865903 2.461750 0.000000 2.509936 4.297973 2.962906 4.397654 3.433140 5.384470 4.625684 5.664014 1.419130 3.871533 2.465605 2.451247 0.000000 3.686386 3.742455 4.940951 6.051558 5.551585 7.407922 7.003632 7.844923 2.447254 2.565630 1.417863 1.408069 2.821908 0.000000 3.771417 2.913235 4.373884 5.788390 4.754353 6.782856 5.919800 7.041596 2.447246 2.565446 1.413968 2.815874 1.412656 2.430210 0.000000 6.462664 2.462862 7.357994 8.758598 7.450329 9.870894 8.725551 9.952359 5.105426 1.548706 2.535620 4.618674 4.573494 3.407086 3.337416 0.000000 6.679199 1.483905 7.376992 8.569169 8.068713 9.571361 9.121740 10.119864 5.385162 2.502188 3.106263 5.160931 4.649595 4.124820 3.465157 3.821752 0.000000 7.878037 2.477729 8.395126 9.578108 9.059904 10.431936 9.953263 10.976096 6.636668 3.826102 4.504701 6.576828 5.733963 5.607070 4.595235 4.908815 1.513338 0.000000 8.103260 3.600930 8.428651 9.519332 9.164975 10.225643 9.891636 10.838990 6.994787 4.920892 5.305395 7.141178 6.031852 6.374237 5.110579 6.055843 2.547225 1.355333 0.000000 2.124980 6.777357 1.111770 2.171355 2.190599 2.810611 2.823334 3.383963 2.666013 6.488738 5.043122 4.020882 2.676987 5.015064 4.030360 7.246522 6.809118 7.688669 7.591381 0.000000 2.635617 8.505020 2.171232 1.105538 3.497741 2.201357 3.987369 3.523322 3.828170 8.021111 6.516529 4.707445 4.585680 5.987057 5.895834 8.906048 8.326315 9.321471 9.209207 2.482960 0.000000 2.601647 9.074436 2.159705 1.107680 2.799464 2.190624 3.383877 2.840335 4.003711 8.384752 6.853335 4.831537 4.915692 6.212086 6.279752 9.003181 9.163317 10.274796 10.324237 3.077236 1.781593 0.000000 2.685628 8.214442 2.159286 2.786680 1.107960 3.366734 2.188780 2.825866 3.565909 7.493482 6.063896 4.573257 4.063431 5.723580 5.329336 7.720144 8.694746 9.790566 9.997369 3.087966 3.786155 2.584210 0.000000 2.786456 6.892553 2.194177 3.507497 1.105638 3.993960 2.198299 3.520107 3.028034 6.376831 5.042670 4.257843 2.879609 5.109428 4.043617 6.583888 7.446180 8.413741 8.597356 2.533030 4.342156 3.801480 1.780519 0.000000 4.157029 9.325533 2.820704 2.184928 3.404741 1.109942 2.839799 2.181225 5.152212 9.113299 7.668601 6.401524 5.310773 7.538592 6.648904 9.876015 9.222365 9.950518 9.618518 2.637454 2.514415 3.102487 4.061098 4.245201 0.000000 4.590774 10.539487 3.495179 2.184848 3.982487 1.106515 3.515320 2.194179 5.862640 10.129265 8.619291 6.927273 6.378910 8.224289 7.775479 10.846871 10.465651 11.334393 11.094514 3.815779 2.538700 2.513538 4.184481 5.036447 1.777811 0.000000 4.672604 9.261047 3.500186 3.985098 2.185902 3.515955 1.106620 2.194861 5.360884 8.861798 7.546284 6.619944 5.264371 7.595167 6.459648 9.014928 9.755081 10.572828 10.563724 3.831581 5.032637 4.205538 2.517529 2.524800 3.851063 4.361264 0.000000 4.210804 8.450118 2.822888 3.403334 2.187520 2.839983 1.110196 2.182042 4.803254 8.261479 6.938138 6.196824 4.497210 7.120084 5.717857 8.670508 8.729681 9.420648 9.243324 2.649947 4.230867 4.073456 3.103051 2.521886 2.676134 3.851344 1.777716 0.000000 5.373792 10.716200 3.977520 3.518602 3.517937 2.192495 2.192234 1.107063 6.421033 10.395950 8.966005 7.693747 6.542863 8.857413 7.889884 10.842437 10.900442 11.659395 11.429717 4.201215 4.367156 3.854100 3.841550 4.364367 2.497498 2.542469 2.542698 2.498884 0.000000 4.505672 10.428317 3.398424 2.840073 2.835829 2.180656 2.179532 1.109416 5.698088 9.871249 8.395160 6.797017 6.141289 8.057300 7.519498 10.241311 10.705635 11.661009 11.618685 4.074467 3.851790 2.672795 2.653667 3.839750 3.092682 2.500814 2.500566 3.092676 1.781099 0.000000 6.198543 2.158563 7.286086 8.495203 7.811508 9.749712 9.156797 10.162066 4.845820 1.121873 2.151745 4.038432 4.601339 2.641112 3.428197 2.171831 2.719195 4.098877 5.262073 7.114542 8.372907 8.776868 8.112216 7.164452 9.708690 10.621364 9.677840 9.081418 11.102838 10.485054 0.000000 2.552567 5.864977 4.035718 4.722137 4.818976 6.233031 6.307949 6.787741 2.164937 4.753097 3.460260 1.094514 3.433878 2.189119 3.910182 5.453271 6.054941 7.496051 8.058412 4.498204 4.616437 4.600140 4.705517 4.793722 6.610176 6.862217 6.978495 6.682550 7.871156 6.796260 4.743769 0.000000 2.808794 4.928403 2.672147 4.138753 2.972746 4.843754 3.888447 5.017003 2.195763 4.732490 3.445964 3.452076 1.094079 3.915750 2.167839 5.354034 5.242280 6.119034 6.223704 2.137486 4.446024 4.807020 3.832465 2.401486 4.643984 5.898904 4.532570 3.578902 5.788710 5.632761 5.552461 4.347700 0.000000 4.547909 4.076855 5.894938 6.896613 6.520107 8.316271 8.005668 8.789157 3.437542 2.767990 2.179970 2.167489 3.919668 1.097820 3.428028 3.517819 4.420620 5.933396 6.825686 6.033399 6.767966 6.958505 6.585463 6.111430 8.495735 9.072478 8.582032 8.175100 9.826579 8.930218 2.406325 2.516721 5.013520 0.000000 4.682645 2.573685 5.049995 6.497766 5.298294 7.322657 6.276086 7.499567 3.445370 2.742616 2.158926 3.911863 2.183254 3.416955 1.096195 3.376769 3.230941 4.073875 4.531415 4.546663 6.637493 7.082043 5.985226 4.487077 7.066377 8.355481 6.745120 5.915499 8.248092 8.071451 3.759186 5.006184 2.501536 4.324815 0.000000 7.475287 1.029261 8.180605 9.550314 8.522489 10.534829 9.607064 10.809323 6.083797 2.091490 3.371898 5.813961 5.227284 4.591410 3.821529 2.536092 2.096666 2.608916 3.849647 7.734010 9.517658 10.044046 9.061459 7.694335 10.278329 11.516092 10.034431 9.274742 11.593444 11.320196 2.603829 6.758624 5.812363 4.798642 3.359631 0.000000 6.253463 3.428246 7.264187 8.610753 7.298813 9.796743 8.661606 9.837918 4.979051 2.195029 2.759166 4.321696 4.717997 3.191053 3.698149 1.103353 4.668279 5.881108 7.015619 7.319964 8.799082 8.720484 7.411292 6.479420 9.925211 10.735645 8.914230 8.747323 10.779602 10.009249 2.516731 5.007947 5.579326 3.141910 3.997604 3.596134 0.000000 7.548765 2.742704 8.450296 9.847571 8.546633 10.957668 9.799634 11.044388 6.181449 2.204397 3.504270 5.632218 5.627175 4.346363 4.331981 1.107763 4.064092 4.954212 6.205120 8.303971 9.965407 10.099881 8.820448 7.662904 10.934347 11.935034 10.068792 9.712254 11.921210 11.343628 2.513018 6.422409 6.380396 4.281000 4.233306 2.396226 1.790853 0.000000 6.390285 2.701345 7.096070 8.569450 7.015587 9.553752 8.182296 9.504116 5.073874 2.187754 2.811338 4.880388 4.322226 3.869096 3.133567 1.104526 4.153444 5.073709 6.093066 6.941260 8.822087 8.862254 7.349070 6.059052 9.525838 10.577548 8.386374 8.075676 10.333181 9.832875 3.095308 5.803278 4.924935 4.233989 2.940282 2.765371 1.789960 1.796834 0.000000 7.048627 2.161353 7.906293 9.010609 8.692552 10.120733 9.835304 10.754471 5.773435 2.730254 3.451370 5.292828 5.279668 4.169277 4.148576 4.090111 1.122539 2.153980 3.202853 7.422537 8.682975 9.532482 9.233352 8.131422 9.829198 10.958175 10.504333 9.518617 11.586933 11.280209 2.463866 6.048452 6.002093 4.196366 4.133797 2.600519 4.801849 4.211880 4.674029 0.000000 5.812365 2.115676 6.450687 7.580915 7.254446 8.564635 8.273270 9.190180 4.600849 2.803009 2.815532 4.526233 3.893927 3.725693 2.929228 4.243532 1.105390 2.158512 2.674934 5.838166 7.294078 8.221085 7.920966 6.726259 8.191937 9.434798 8.979116 7.869815 9.963919 9.802431 3.104835 5.422851 4.447678 4.204742 2.845612 2.978985 4.968990 4.724880 4.482431 1.784680 0.000000 8.785429 2.790780 9.342040 10.572700 9.922204 11.439768 10.836030 11.920896 7.492183 4.157568 5.124309 7.346061 6.578547 6.255147 5.337056 4.996901 2.227183 1.102858 2.122192 8.669801 10.351812 11.236782 10.622215 9.209659 10.978059 12.363004 11.395366 10.314147 12.607227 12.585608 4.362054 8.261066 6.988885 6.469935 4.758055 2.491899 6.016232 4.798670 5.191463 2.615651 3.122691 0.000000 9.127682 4.492544 9.374211 10.451150 10.075787 11.071863 10.712933 11.668304 8.042249 5.883189 6.353699 8.228729 7.028305 7.455851 6.115925 6.912671 3.543996 2.144356 1.096002 8.490374 10.141798 11.294080 10.946085 9.494860 10.402598 11.935709 11.361481 9.999155 12.197082 12.491511 6.223228 9.152038 7.137296 7.893746 5.448363 4.563031 7.918261 6.958222 6.899991 4.124628 3.767914 2.466185 0.000000 7.415088 3.935953 7.655646 8.658649 8.486396 9.319014 9.154736 10.009954 6.422018 5.087511 5.150108 6.691022 5.502369 6.115240 4.797197 6.338106 2.815754 2.143190 1.096967 6.770434 8.301419 9.507722 9.352314 8.015824 8.673527 10.152054 9.892564 8.486367 10.579677 10.817863 5.461230 7.579673 5.617837 6.667132 4.320645 4.423759 7.217050 6.661589 6.343610 3.495372 2.485530 3.110849 1.868189 0.000000 C17H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:19,16,18,8,6,7,4,5,14,15,12,13,17,10,11,3,9,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:1.3,3.3,9.3,10.3,11.3,12.3,15.3,17.3/rA:44ONCCCCCCC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s1;s2;s10;s9;s9;s11s12;s11s13;s10;s2;s17;s18;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s13;s14;s15;s2;s16;s16;s16;s17;s17;s18;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6629765 0.1382946 0.1273889 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= 13530 NPrTT= 67635 LenC2= 11449 LenP2D= 35763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -791.290759321970 -791.406794685273 -0.116035363304 -791.642991260813 -0.236196575539 -791.644555568722 -0.001564307910 -791.668610058448 -0.024054489726 -791.669595198047 -0.000985139599 -791.669631830094 -0.000036632046 -791.669646278672 -0.000014448578 -791.669678220433 -0.000031941761 -791.669680638053 -0.000002417620 -791.669679644077 0.000000993976 -791.669681436866 -0.000001792790 -791.669681474301 -0.000000037434 -791.669681475016 -0.000000000716 -791.669681475103 -0.000000000086 -791.669681475164 -0.000000000061 -791.669681475 16 7.874483213538e+02 -4.585272460381e+03 1.633607238187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194722 IEndB= 194722 NGot= 402653184 MDV= 402532943 LenX= 402532943 LenY= 402474902 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652500 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= 720000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 3.22D+02 1.03D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.01D+02 2.04D+00. 132 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.46D-01 4.07D-02. 132 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.82D-05 4.83D-04. 63 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 4.51D-09 4.56D-06. 4 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.98D-13 4.95D-08. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.96D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 597 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.276 13.801 182.403 -10.661 11.192 151.464 374.904 27.807 320.590 -28.699 48.832 266.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4353.500S 2017-05-18T08:15:33.000+02:00 -18.77536 -13.97571 -9.95211 -9.94996 -9.92788 -9.91601 -9.90498 -9.89561 -9.89511 -9.89478 -9.89419 -9.89366 -9.89168 -9.89154 -9.89147 -9.89126 -9.89083 -9.88994 -9.88233 -0.95065 -0.82219 -0.76632 -0.75008 -0.71034 -0.68371 -0.67088 -0.66934 -0.66154 -0.63661 -0.58914 -0.56684 -0.55314 -0.54618 -0.53020 -0.50485 -0.49784 -0.49722 -0.46826 -0.43666 -0.42338 -0.42102 -0.41526 -0.40041 -0.39573 -0.39073 -0.39012 -0.37696 -0.36920 -0.36338 -0.35886 -0.35600 -0.34741 -0.34376 -0.33593 -0.32895 -0.32079 -0.31589 -0.30686 -0.30028 -0.29786 -0.29542 -0.29049 -0.28172 -0.27537 -0.26975 -0.26085 -0.25020 -0.22720 -0.21618 -0.17796 -0.16515 -0.02893 -0.02430 -0.01483 0.05952 0.07595 0.09014 0.09632 0.10187 0.10423 0.10771 0.11271 0.11447 0.11795 0.12243 0.12775 0.12949 0.13193 0.13762 0.14354 0.14922 0.15800 0.16006 0.16651 0.16948 0.17191 0.17812 0.18005 0.18492 0.18749 0.18806 0.19242 0.19344 0.19834 0.20021 0.20923 0.21257 0.21438 0.22200 0.22416 0.22925 0.23541 0.24204 0.24803 0.25594 0.26482 0.27224 0.28227 0.28712 0.29338 0.30009 0.30424 0.30831 0.31143 0.32100 0.32429 0.32781 0.33209 0.33762 0.34231 0.35753 0.36095 0.36653 0.36876 0.37171 0.37556 0.38548 0.38949 0.40149 0.40232 0.40544 0.40760 0.41785 0.42557 0.43541 0.43991 0.44988 0.45794 0.46483 0.46971 0.47590 0.48082 0.48810 0.49415 0.51073 0.52072 0.53189 0.53941 0.55922 0.57405 0.58013 0.58382 0.60654 0.62909 0.64440 0.65606 0.66130 0.68881 0.69348 0.71186 0.73055 0.75137 0.76865 0.77904 0.83853 0.84430 0.86627 0.87059 0.90012 0.91263 0.92131 0.93301 0.94722 0.95758 0.95949 0.97194 0.98036 0.98604 1.00462 1.02190 1.03500 1.05781 1.05865 1.06312 1.07683 1.08337 1.10261 1.10831 1.10996 1.12263 1.13108 1.15303 1.15757 1.17956 1.18112 1.19182 1.20125 1.21769 1.22657 1.24582 1.26527 1.29513 1.32522 1.33728 1.36836 1.40071 1.42275 1.44937 1.51702 1.53373 1.85783 22.31984 22.40438 22.46843 22.54191 22.57699 22.59061 22.59294 22.60556 22.61816 22.65706 22.65853 22.66648 22.68170 22.68841 22.69178 22.74364 22.80202 31.52558 41.60311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.292442 -0.347090 0.032423 -0.454375 -0.444916 -0.396068 -0.394965 -0.387037 0.364934 -0.201132 0.488788 -0.405201 -0.359222 -0.435947 -0.400011 -0.733667 -0.417953 -0.043514 -0.572220 0.186083 0.216276 0.207990 0.209230 0.231091 0.193145 0.205861 0.204491 0.192476 0.201426 0.192277 0.189542 0.246281 0.235064 0.230772 0.274029 0.255112 0.230860 0.203309 0.236210 0.186982 0.234714 0.201663 0.214540 0.220190 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C C C C C C C C -0.292442 -0.091978 0.218506 -0.030109 -0.004595 0.002938 0.002002 0.006666 0.364934 -0.011589 0.488788 -0.158920 -0.124158 -0.205175 -0.125983 -0.063289 0.003743 0.158149 -0.137489 0.00000 3.31826280e-02 2.16232762e-01 2.67586565e-01 2.52276415e+02 1.38005173e+01 1.82403125e+02 -1.06611399e+01 1.11915261e+01 1.51464091e+02 -10.1911 -6.1655 -0.0003 -0.0001 0.0006 7.1837 16.4020 22.8901 35.0479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7426 22.5139 34.4659 53.6240 60.5709 70.0908 84.3015 130.3390 139.7607 166.1000 194.7754 215.0184 223.7396 230.7000 244.7587 302.7121 315.8722 322.5596 341.4905 401.0920 416.3710 425.5696 438.7650 458.2582 466.3541 496.4453 534.9790 554.2782 557.6471 620.7740 643.8484 650.7659 726.3989 735.1861 781.5899 785.7228 806.1064 824.9136 834.8647 847.2576 880.8235 895.7991 916.6068 921.7078 934.0558 944.8705 948.0692 953.0795 959.1588 974.9036 990.9549 1004.0680 1007.2980 1011.5516 1045.0200 1052.8294 1074.6626 1078.8387 1090.9601 1109.8882 1113.8824 1141.0198 1148.6947 1151.1994 1170.5621 1196.7851 1210.3915 1220.9680 1225.1144 1240.3709 1252.4495 1257.0957 1280.7043 1291.0822 1296.2745 1299.8803 1310.2918 1325.1533 1331.5015 1337.5398 1339.4679 1341.5225 1349.3864 1363.1776 1379.7933 1388.0657 1416.3613 1429.4685 1451.4451 1461.7419 1462.8908 1463.3378 1470.0093 1470.9945 1473.8632 1479.4452 1484.8122 1496.7323 1582.9654 1620.6544 1665.3115 2824.4021 2829.8452 2955.5694 2966.7320 2969.0697 2971.4363 2973.4507 2987.2422 2992.8234 3024.3810 3033.2786 3033.9644 3042.7118 3052.2053 3061.2026 3067.3676 3069.4500 3092.5053 3096.7921 3111.8062 3131.9901 3156.3620 3161.0652 3196.2285 3438.6667 3.8262 3.3025 2.9848 2.6935 3.6896 3.2961 3.3258 3.3946 3.0463 2.6678 3.1610 1.7391 2.0325 2.8352 1.6321 3.8174 2.4472 2.2766 3.7525 3.1631 3.0207 2.5982 2.9620 2.3401 2.4058 2.2418 2.4380 2.2578 2.6421 3.8342 2.4268 1.8125 3.2554 3.6299 1.5108 2.2846 4.5485 1.3191 1.5476 1.9959 1.7358 1.5573 1.8054 1.7949 1.4938 1.4140 3.1700 1.4105 1.6117 1.3364 2.1312 2.4451 1.1659 3.1898 1.8801 1.0831 2.4433 1.3349 1.8206 2.3051 1.6869 3.1634 2.2770 1.8925 1.2508 1.5333 2.5445 1.2527 2.4237 1.3134 1.2757 1.3131 1.3003 1.3151 1.2677 1.2010 1.3176 1.6998 1.3635 1.4785 1.4643 1.3740 1.4832 1.4972 1.2118 3.1387 3.3033 1.1942 1.1892 1.0855 1.0906 1.0916 1.0772 1.0833 1.1442 1.0967 1.0841 2.3362 7.0780 6.5205 4.8627 1.0733 1.0788 1.0826 1.0645 1.0660 1.0608 1.0376 1.0615 1.0622 1.0861 1.0959 1.0965 1.1009 1.1023 1.1028 1.0812 1.0968 1.0715 1.1000 1.0891 1.0880 1.0944 1.0948 1.1148 1.0746 0.0006 0.0010 0.0021 0.0046 0.0080 0.0095 0.0139 0.0340 0.0351 0.0434 0.0707 0.0474 0.0599 0.0889 0.0576 0.2061 0.1439 0.1396 0.2578 0.2998 0.3085 0.2772 0.3360 0.2895 0.3083 0.3255 0.4111 0.4087 0.4841 0.8705 0.5927 0.4523 1.0121 1.1559 0.5438 0.8310 1.7414 0.5289 0.6355 0.8442 0.7935 0.7363 0.8937 0.8984 0.7679 0.7438 1.6788 0.7549 0.8736 0.7483 1.2331 1.4524 0.6970 1.9230 1.2097 0.7073 1.6625 0.9154 1.2767 1.6730 1.2331 2.4265 1.7702 1.4777 1.0097 1.2939 2.1964 1.1003 2.1433 1.1905 1.1790 1.2226 1.2565 1.2916 1.2551 1.1956 1.3328 1.7587 1.4242 1.5584 1.5479 1.4569 1.5912 1.6392 1.3593 3.5630 3.9044 1.4378 1.4760 1.3666 1.3751 1.3772 1.3715 1.3811 1.4644 1.4142 1.4082 3.0835 10.4498 10.0904 7.9454 5.0446 5.0902 5.5720 5.5204 5.5365 5.5187 5.4050 5.5812 5.6054 5.8533 5.9407 5.9470 6.0053 6.0505 6.0891 5.9939 6.0884 6.0375 6.2154 6.2136 6.2883 6.4237 6.4453 6.7099 7.4862 0.3564 0.1667 0.7254 0.1292 0.1778 0.3354 0.5086 0.6048 1.3398 2.4591 2.2476 0.1134 0.8155 1.4481 1.4428 1.2163 0.8220 1.6942 1.8679 2.2387 0.1937 1.7338 0.9627 6.1604 9.0118 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