Gaussian 09 GINC-KIMIK2030 CBGUSER 000199343 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 242.20999999999987 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,5,10,2,8,9,6,7,4,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:41NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s3;s4s6;s4s7;s1s2;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1;s1;s2;s3;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21014.inp" -scrdir="/scratch/" chk=000199343.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 000199343 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 10 19 20 3 5 10 21 6 7 22 5 8 9 23 24 25 8 11 9 12 13 14 26 27 15 28 16 29 17 30 18 31 17 32 18 33 34 35 36 37 38 39 40 41 1.501 1.4936 1.4938 1.5679 1.5547 1.5427 1.1163 1.5172 1.5181 1.1095 1.5586 1.5188 1.5192 1.1064 1.1033 1.103 1.4216 1.3877 1.4219 1.3872 1.3872 1.3871 1.1102 1.1133 1.4064 1.0875 1.4067 1.0873 1.4066 1.0867 1.4068 1.0867 1.3938 1.0881 1.3936 1.0882 1.088 1.0881 1.1025 1.0994 1.1017 1.1022 1.1018 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 19 3 3 3 5 5 10 2 2 2 6 6 7 5 5 5 8 8 9 2 2 2 4 4 24 3 3 8 3 3 9 4 4 6 4 4 7 1 1 1 2 2 26 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 36 36 37 1 1 1 39 39 40 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 20 5 10 21 10 21 21 6 7 22 7 22 22 8 9 23 9 23 23 4 24 25 24 25 25 8 11 11 9 12 12 6 13 13 7 14 14 2 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 17 32 32 18 33 33 15 34 34 16 35 35 36 37 38 37 38 38 39 40 41 40 41 41 111.0466 110.424 110.1597 109.4609 111.0712 107.3199 111.2314 108.7124 108.9342 107.6788 105.8152 110.2628 106.3768 112.8532 113.4361 106.3428 106.9464 111.1106 106.4299 112.8358 112.7505 110.4605 111.42 109.9565 108.9935 109.4847 106.4294 113.4848 126.1534 120.3602 113.2887 126.3032 120.4057 113.1442 126.3457 120.5077 113.3047 126.2305 120.4646 109.4301 112.9356 108.938 109.9553 109.1117 106.368 118.958 120.7695 120.2724 118.9443 120.8901 120.1654 118.9063 121.0254 120.0679 118.9148 121.034 120.0509 120.6459 119.3704 119.9835 120.6368 119.358 120.0051 120.6212 119.3712 120.0074 120.6337 119.3595 120.0066 109.0515 115.0061 108.8151 108.3005 107.0459 108.3361 108.8841 108.9555 115.0524 106.9531 108.4616 108.238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 5 5 5 10 10 10 21 21 21 3 3 3 10 10 10 21 21 21 3 3 3 5 5 5 21 21 21 2 2 7 7 22 22 2 2 6 6 22 22 8 8 8 9 9 9 23 23 23 5 5 9 9 23 23 5 5 8 8 23 23 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 4 4 6 6 4 4 7 7 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 2 26 27 2 26 27 36 37 38 36 37 38 39 40 41 39 40 41 6 7 22 6 7 22 6 7 22 4 24 25 4 24 25 4 24 25 1 26 27 1 26 27 1 26 27 8 11 8 11 8 11 9 12 9 12 9 12 2 24 25 2 24 25 2 24 25 6 13 6 13 6 13 7 14 7 14 7 14 4 13 4 13 15 28 15 28 4 14 4 14 16 29 16 29 17 30 17 30 18 31 18 31 17 32 17 32 18 33 18 33 15 34 15 34 16 35 16 35 13 34 13 34 14 35 14 35 -79.2129 43.6225 161.5723 158.2849 -78.8797 39.0701 58.2946 -63.551 174.7369 -179.0502 59.1042 -62.608 -61.5703 -177.887 60.39 175.4094 59.0927 -62.6304 54.2548 -59.1892 177.7715 -68.9574 177.5985 54.5592 172.0693 58.6252 -64.4141 3.0703 -118.2294 124.0166 126.1878 4.8881 -112.8659 -113.8695 124.8308 7.0768 -65.7718 169.638 53.3357 172.0386 47.4484 -68.8539 52.2276 -72.3626 171.3351 -58.4092 121.1288 54.6578 -125.8042 179.6673 -0.7947 59.3344 -120.1005 -55.0098 125.5553 -179.6612 0.904 -58.785 63.9433 179.9882 54.6358 177.3642 -66.591 178.0714 -59.2003 56.8445 58.7468 -120.6816 -55.0284 125.5431 -179.1981 1.3734 -58.7059 121.1448 54.6557 -125.4936 178.8781 -1.2712 0.3414 179.8071 -179.2263 0.2394 -179.8127 0.3023 -0.3037 179.8113 0.3747 -179.4856 179.8466 -0.0137 179.4783 -0.6789 0.0802 179.9229 179.3734 -0.8512 -0.0166 179.7588 -179.8852 0.3211 -0.0443 -179.8379 0.153 -179.6788 -179.9614 0.2068 -0.0898 179.8041 -179.9337 -0.0398 -0.135 179.7361 -179.9127 -0.0416 0.035 -179.8354 179.8307 -0.0397 0.068 -179.8022 179.8987 0.0285 0.0324 179.9019 -179.8608 0.0088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 12159 LenP2D= 39726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.07D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00393 0.00439 0.00450 0.00553 0.01173 0.01212 0.01416 0.01456 0.01588 0.01858 0.01874 0.02050 0.02053 0.02087 0.02089 0.02094 0.02094 0.02117 0.02129 0.02130 0.02161 0.02163 0.02171 0.02173 0.03503 0.04283 0.04419 0.04659 0.04807 0.04967 0.05184 0.05243 0.05332 0.05445 0.06799 0.06905 0.07041 0.07280 0.07813 0.08297 0.08389 0.09178 0.09332 0.10022 0.11083 0.12836 0.14340 0.15391 0.15904 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16032 0.16045 0.16057 0.16127 0.16426 0.17608 0.18937 0.20166 0.21999 0.22000 0.22603 0.22760 0.23257 0.23934 0.24550 0.24595 0.25150 0.26314 0.28306 0.28600 0.28720 0.28945 0.30043 0.30682 0.32004 0.32068 0.32479 0.32711 0.32728 0.32984 0.33179 0.33316 0.33334 0.33389 0.33470 0.33517 0.33575 0.33750 0.34444 0.35028 0.35034 0.35044 0.35107 0.35121 0.35159 0.35199 0.35396 0.35697 0.38582 0.41568 0.41597 0.43382 0.43742 0.45247 0.45645 0.46633 0.46672 0.47544 0.49235 RFO step: Lambda=-2.89251075D-07. 1 2 3 0.00132558 0.00000116 0.00000000 0.00000144 0.00000119 0.00000119 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.80120 2.79060 2.79189 2.99275 2.96407 2.92136 2.09104 2.88170 2.88303 2.08240 2.98072 2.88548 2.88618 2.08612 2.09144 2.08750 2.68857 2.66102 2.68878 2.66058 2.66057 2.65975 2.12171 2.09173 2.67894 2.07162 2.67941 2.07206 2.67920 2.07237 2.67938 2.07243 2.67351 2.07122 2.67277 2.07115 2.07122 2.07117 2.08521 2.11796 2.08762 2.08697 2.08869 2.11729 1.97608 1.95798 1.95071 1.90118 1.95232 1.86193 1.94056 1.89676 1.90872 1.86969 1.84504 1.91399 1.88212 1.96383 1.98219 1.84890 1.86396 1.93533 1.88155 1.96378 1.96380 1.91984 1.92850 1.93298 1.89591 1.90713 1.87859 1.97863 2.20662 2.09780 1.97719 2.20842 2.09743 1.97125 2.21115 2.10051 1.97235 2.21005 2.10075 1.98328 1.94632 1.88003 1.89577 1.88985 1.86403 2.08610 2.09401 2.10307 2.08633 2.09718 2.09967 2.08503 2.09974 2.09841 2.08512 2.09983 2.09823 2.09864 2.09338 2.09115 2.09855 2.09325 2.09139 2.09822 2.09308 2.09188 2.09818 2.09333 2.09167 1.92828 1.97153 1.91170 1.88381 1.88061 1.88520 1.91295 1.91427 1.98107 1.88725 1.88510 1.88069 -1.23748 0.91225 2.95220 2.81794 -1.31552 0.72442 1.03007 -1.08202 3.09906 -3.02155 1.14954 -0.95257 -0.98438 -3.05381 1.12485 3.05760 0.98817 -1.11636 0.96333 -1.04054 3.09944 -1.18892 3.09040 0.94719 3.00781 1.00394 -1.13927 0.05127 -2.04188 2.16129 2.21052 0.11737 -1.96264 -1.97094 2.21909 0.13908 -1.01133 3.09469 1.07661 -3.14116 0.96487 -1.05322 1.04738 -1.12978 3.13532 -1.04483 2.07888 0.93404 -2.22543 3.13363 -0.02584 1.05030 -2.07282 -0.94500 2.21507 -3.13373 0.02634 -1.03714 1.07567 3.12056 0.96528 3.07810 -1.16020 3.11050 -1.05987 0.98502 1.03649 -2.07967 -0.95384 2.21318 -3.12939 0.03763 -1.03759 2.09473 0.94270 -2.20817 3.11823 -0.03264 0.01344 3.13140 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0.00021 0.00004 -0.00006 0.00004 -0.00007 0.00004 0.00004 0.00004 0.00001 -0.00032 0.00014 0.00018 0.00006 -0.00033 0.00012 -0.00086 -0.00021 0.00000 -0.00025 0.00030 -0.00009 0.00002 0.00003 -0.00015 0.00026 0.00022 0.00002 -0.00023 -0.00011 0.00017 -0.00013 -0.00005 0.00002 0.00000 -0.00001 0.00010 -0.00005 0.00001 0.00017 0.00003 -0.00027 -0.00007 -0.00006 0.00013 -0.00003 0.00006 -0.00002 -0.00005 0.00007 -0.00002 -0.00008 0.00001 0.00008 -0.00002 -0.00007 0.00013 -0.00011 0.00008 0.00000 -0.00012 0.00010 0.00003 -0.00003 0.00010 -0.00007 -0.00008 0.00014 -0.00006 -0.00007 0.00012 -0.00005 0.00002 -0.00005 0.00003 0.00004 -0.00008 0.00004 0.00007 -0.00009 0.00002 0.00001 -0.00007 0.00006 -0.00027 0.00014 0.00007 0.00015 -0.00031 0.00021 -0.00017 -0.00009 -0.00018 -0.00020 0.00022 0.00043 -0.00117 -0.00139 -0.00135 -0.00024 -0.00046 -0.00043 0.00173 0.00164 0.00123 0.00047 0.00038 -0.00003 -0.00141 -0.00101 -0.00137 -0.00068 -0.00028 -0.00065 0.00065 0.00056 0.00041 0.00092 0.00084 0.00069 0.00084 0.00076 0.00060 -0.00075 -0.00099 -0.00063 -0.00112 -0.00137 -0.00101 -0.00112 -0.00137 -0.00101 -0.00108 -0.00088 -0.00087 -0.00084 -0.00065 -0.00063 -0.00084 -0.00064 -0.00063 -0.00028 -0.00023 -0.00004 0.00000 -0.00032 -0.00027 -0.00010 -0.00017 -0.00006 -0.00014 0.00029 0.00021 0.00055 0.00066 0.00045 0.00059 0.00070 0.00050 0.00047 0.00058 0.00037 -0.00030 -0.00024 -0.00025 -0.00019 -0.00025 -0.00019 0.00000 0.00007 0.00015 0.00021 0.00016 0.00022 0.00014 0.00008 0.00010 0.00004 -0.00010 0.00006 -0.00005 0.00011 -0.00001 -0.00007 0.00006 0.00000 0.00004 0.00001 -0.00004 -0.00007 -0.00013 -0.00003 -0.00006 0.00003 -0.00002 0.00006 0.00005 0.00013 0.00008 0.00005 -0.00008 -0.00011 0.00004 0.00006 0.00006 0.00009 0.00009 0.00013 0.00000 0.00004 -0.00006 -0.00009 -0.00013 -0.00016 -0.00010 -0.00014 -0.00007 -0.00011 0.00001 0.00004 -0.00002 0.00001 2.80131 2.79079 2.79186 2.99236 2.96393 2.92145 2.09101 2.88183 2.88314 2.08240 2.98060 2.88558 2.88611 2.08610 2.09146 2.08766 2.68874 2.66095 2.68901 2.66047 2.66050 2.65968 2.12159 2.09187 2.67915 2.07165 2.67963 2.07210 2.67942 2.07240 2.67958 2.07247 2.67345 2.07126 2.67271 2.07119 2.07126 2.07121 2.08523 2.11764 2.08776 2.08715 2.08876 2.11696 1.97620 1.95712 1.95049 1.90118 1.95207 1.86223 1.94047 1.89678 1.90875 1.86953 1.84530 1.91421 1.88215 1.96360 1.98208 1.84908 1.86383 1.93528 1.88157 1.96378 1.96379 1.91994 1.92844 1.93299 1.89609 1.90717 1.87832 1.97856 2.20656 2.09793 1.97715 2.20848 2.09741 1.97120 2.21122 2.10049 1.97227 2.21005 2.10083 1.98327 1.94625 1.88016 1.89565 1.88993 1.86403 2.08598 2.09411 2.10310 2.08630 2.09728 2.09960 2.08495 2.09987 2.09835 2.08505 2.09995 2.09818 2.09866 2.09334 2.09118 2.09859 2.09316 2.09143 2.09829 2.09300 2.09189 2.09819 2.09326 2.09173 1.92801 1.97167 1.91177 1.88396 1.88030 1.88541 1.91278 1.91418 1.98089 1.88705 1.88531 1.88113 -1.23864 0.91087 2.95085 2.81769 -1.31598 0.72400 1.03180 -1.08038 3.10029 -3.02108 1.14992 -0.95259 -0.98579 -3.05481 1.12347 3.05691 0.98789 -1.11701 0.96398 -1.03997 3.09985 -1.18800 3.09124 0.94787 3.00865 1.00470 -1.13867 0.05052 -2.04288 2.16066 2.20940 0.11600 -1.96365 -1.97206 2.21772 0.13808 -1.01241 3.09381 1.07574 3.14119 0.96422 -1.05385 1.04654 -1.13042 3.13469 -1.04511 2.07865 0.93400 -2.22542 3.13331 -0.02611 1.05020 -2.07299 -0.94506 2.21493 -3.13344 0.02656 -1.03659 1.07633 3.12101 0.96588 3.07880 -1.15971 3.11097 -1.05929 0.98539 1.03619 -2.07991 -0.95409 2.21299 -3.12964 0.03744 -1.03759 2.09479 0.94285 -2.20796 3.11839 -0.03242 0.01358 3.13149 -3.11142 0.00649 -3.13392 0.00765 -0.01127 3.13030 0.00612 -3.12690 3.13061 -0.00241 3.12626 -0.02030 0.00422 3.14084 3.11736 -0.02854 0.00296 3.14026 -3.13276 0.01218 -0.00100 -3.13924 0.00668 -3.13177 -3.13489 0.00985 -0.00267 3.13451 -3.13928 -0.00211 -0.00755 3.13213 3.13834 -0.00517 0.00256 -3.13549 3.14080 0.00276 0.00275 -3.13693 3.14120 0.00152 -0.00073 3.13732 -3.13791 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000023 0.007514 0.001326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.367734e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 10 19 20 3 5 10 21 6 7 22 5 8 9 23 24 25 8 11 9 12 13 14 26 27 15 28 16 29 17 30 18 31 17 32 18 33 34 35 36 37 38 39 40 41 1.4823 1.4767 1.4774 1.5837 1.5685 1.5459 1.1065 1.5249 1.5256 1.102 1.5773 1.5269 1.5273 1.1039 1.1067 1.1047 1.4227 1.4081 1.4228 1.4079 1.4079 1.4075 1.1228 1.1069 1.4176 1.0963 1.4179 1.0965 1.4178 1.0967 1.4179 1.0967 1.4148 1.096 1.4144 1.096 1.096 1.096 1.1034 1.1208 1.1047 1.1044 1.1053 1.1204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 10 10 19 3 3 3 5 5 10 2 2 2 6 6 7 5 5 5 8 8 9 2 2 2 4 4 24 3 3 8 3 3 9 4 4 6 4 4 7 1 1 1 2 2 26 6 6 15 7 7 16 8 8 17 9 9 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 1 36 36 37 1 1 1 39 39 40 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 20 5 10 21 10 21 21 6 7 22 7 22 22 8 9 23 9 23 23 4 24 25 24 25 25 8 11 11 9 12 12 6 13 13 7 14 14 2 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 17 32 32 18 33 33 15 34 34 16 35 35 36 37 38 37 38 38 39 40 41 40 41 41 113.2208 112.1838 111.7672 108.9294 111.8595 106.6807 111.1859 108.6763 109.3613 107.1251 105.7132 109.6635 107.8376 112.5191 113.571 105.9344 106.7969 110.8861 107.8048 112.5162 112.5176 109.9987 110.4948 110.7517 108.6279 109.2708 107.6351 113.3672 126.4298 120.1952 113.2844 126.5332 120.174 112.9443 126.6895 120.3504 113.0073 126.6263 120.3643 113.6338 111.5159 107.7178 108.6196 108.2803 106.8013 119.525 119.9779 120.4971 119.5377 120.1596 120.3022 119.4633 120.3061 120.2301 119.4687 120.3113 120.2197 120.2434 119.9421 119.8143 120.2378 119.9341 119.8276 120.2192 119.9249 119.8558 120.217 119.9388 119.8439 110.4824 112.9605 109.5322 107.9344 107.7508 108.0142 109.6041 109.6797 113.5069 108.1314 108.0081 107.7558 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 19 20 20 20 10 10 10 20 20 20 10 10 10 19 19 19 5 5 5 10 10 10 21 21 21 3 3 3 10 10 10 21 21 21 3 3 3 5 5 5 21 21 21 2 2 7 7 22 22 2 2 6 6 22 22 8 8 8 9 9 9 23 23 23 5 5 9 9 23 23 5 5 8 8 23 23 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 4 4 6 6 4 4 7 7 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 10 10 10 10 10 10 19 19 19 19 19 19 20 20 20 20 20 20 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 2 26 27 2 26 27 36 37 38 36 37 38 39 40 41 39 40 41 6 7 22 6 7 22 6 7 22 4 24 25 4 24 25 4 24 25 1 26 27 1 26 27 1 26 27 8 11 8 11 8 11 9 12 9 12 9 12 2 24 25 2 24 25 2 24 25 6 13 6 13 6 13 7 14 7 14 7 14 4 13 4 13 15 28 15 28 4 14 4 14 16 29 16 29 17 30 17 30 18 31 18 31 17 32 17 32 18 33 18 33 15 34 15 34 16 35 16 35 13 34 13 34 14 35 14 -70.9022 52.2682 169.1484 161.4558 -75.3737 41.5065 59.0186 -61.9953 177.5628 -173.1223 65.8638 -54.5781 -56.4009 -174.9703 64.449 175.1875 56.6181 -63.9627 55.1947 -59.6183 177.5847 -68.1201 177.0669 54.2699 172.3347 57.5216 -65.2754 2.9374 -116.9913 123.833 126.6533 6.7246 -112.4511 -112.9268 127.1445 7.9688 -57.9451 177.3129 61.685 180.0249 55.2829 -60.345 60.0104 -64.7315 179.6406 -59.8645 119.1113 53.5166 -127.5076 179.5437 -1.4805 60.1776 -118.7638 -54.1446 126.914 -179.5493 1.5092 -59.4238 61.6315 178.7949 55.3066 176.3619 -66.4748 178.2188 -60.7259 56.4374 59.3868 -119.1562 -54.651 126.806 -179.3007 2.1563 -59.4494 120.019 54.0127 -126.5189 178.6616 -1.87 0.7701 179.4162 -178.2766 0.3695 -179.5549 0.4346 -0.6426 179.3469 0.3514 -179.1541 179.3675 -0.138 179.1196 -1.1638 0.2444 179.961 178.6186 -1.633 0.1735 179.9219 -179.4929 0.6945 -0.0601 -179.8727 0.3782 -179.4399 -179.6112 0.5706 -0.1549 179.5902 -179.8711 -0.126 -0.438 179.4505 179.8134 -0.2981 0.1497 -179.6454 179.9624 0.1674 0.1635 -179.7251 179.9819 0.0933 -0.0426 179.7526 -179.788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.20999999999987 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,5,10,2,8,9,6,7,4,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:41NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s3;s4s6;s4s7;s1s2;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1;s1;s2;s3;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.484663 0.000000 3.038803 1.567894 0.000000 4.916857 2.557469 2.623176 0.000000 3.866952 1.554732 2.549463 1.558625 0.000000 3.800829 2.490995 1.517218 2.454586 2.871934 0.000000 4.359879 2.461779 1.518113 2.457433 2.887388 2.430116 0.000000 4.751795 2.905819 2.458009 1.518841 2.463418 1.421563 2.816607 0.000000 5.204961 2.873994 2.456318 1.519163 2.473356 2.816882 1.421940 2.433100 0.000000 1.500978 1.542729 2.564680 3.707608 2.556245 3.056313 3.852315 3.641521 4.325800 0.000000 4.187826 3.622881 2.590737 3.758540 4.152732 1.387710 3.595247 2.437363 4.119084 3.734619 0.000000 5.105981 3.587694 2.592771 3.760595 4.173374 3.594220 1.387158 4.115536 2.437768 4.920881 4.525357 0.000000 5.808045 4.193214 3.761081 2.593906 3.593938 2.438676 4.115768 1.387151 3.597324 4.665162 2.827158 5.332915 0.000000 6.491520 4.152561 3.759766 2.592818 3.605942 4.117144 2.438419 3.596110 1.387080 5.648987 5.339438 2.827266 4.526031 0.000000 5.361818 4.719458 3.848843 4.298324 4.904998 2.406965 4.683082 2.787150 4.893757 4.739320 1.406376 5.658126 2.432817 6.001689 0.000000 6.420748 4.676026 3.850419 4.299431 4.926458 4.683677 2.406599 4.890044 2.787618 6.122210 5.662102 1.406699 5.995270 2.432929 6.642257 0.000000 6.061294 4.947231 4.298882 3.850994 4.682843 2.788764 4.889854 2.406076 4.686641 5.130326 2.432882 5.994895 1.406644 5.662477 1.393797 6.784744 0.000000 7.010415 4.901009 4.298859 3.850768 4.700403 4.891393 2.788226 4.683951 2.406269 6.424525 6.001653 2.432864 5.658995 1.406817 6.789471 1.393578 6.642702 0.000000 1.493609 3.131464 3.966471 5.682740 4.434089 5.020203 4.988908 5.850203 5.816856 2.468610 5.584398 5.536351 7.010522 6.959766 6.798177 6.735153 7.421430 7.357187 0.000000 1.493817 3.780116 4.180361 5.992357 5.002257 4.555699 5.624583 5.548218 6.451083 2.459535 4.531863 6.391058 6.365191 7.790055 5.506378 7.750868 6.338444 8.357919 2.449541 0.000000 2.658571 1.116289 2.178646 3.246552 2.185606 3.442533 2.646270 3.875850 3.181310 2.178007 4.567342 3.442968 5.212217 4.249000 5.749225 4.448607 6.013927 4.779647 2.756663 4.121431 0.000000 2.660175 2.212274 1.109485 3.732627 3.518932 2.200096 2.208036 3.425558 3.429204 2.775253 2.768567 2.782509 4.622950 4.629172 4.162853 4.176590 4.908022 4.918397 3.594500 3.718249 2.545530 0.000000 5.890753 3.527815 3.729474 1.106419 2.212622 3.420365 3.421845 2.198954 2.198189 4.581381 4.619388 4.619531 2.772172 2.768705 4.907736 4.906209 4.166104 4.163063 6.598464 6.922648 4.144962 4.838885 0.000000 4.031136 2.210767 3.290511 2.183131 1.103342 3.260327 3.885759 2.715933 3.435287 2.551781 4.342728 5.214466 3.522235 4.542090 4.881798 6.000617 4.544846 5.724827 4.680999 4.915574 2.962480 4.188807 2.532960 0.000000 4.430688 2.191867 3.315862 2.189218 1.102965 3.886639 3.315187 3.431795 2.757902 3.240481 5.207951 4.412207 4.528186 3.569088 5.986208 4.954229 5.707592 4.607219 4.656688 5.670191 2.293045 4.219079 2.525537 1.766998 0.000000 2.187290 2.186690 3.522793 4.101672 2.705040 3.961234 4.642832 4.257721 4.891529 1.110197 4.690577 5.740650 5.184201 6.137272 5.546205 6.838521 5.759392 7.006187 2.650663 2.911969 2.598479 3.835669 4.789852 2.400732 3.148550 0.000000 2.139406 2.178107 2.741286 3.699954 2.865147 2.644677 4.141984 3.220163 4.527613 1.113310 3.040212 5.309132 3.997673 5.901667 3.850822 6.526435 4.260981 6.772665 3.404566 2.541874 3.093224 3.006205 4.527247 2.618993 3.777217 1.780061 0.000000 3.949672 3.963643 2.853977 4.611400 4.817619 2.156950 3.960740 3.429167 4.777142 3.902462 1.087481 4.661898 3.914623 5.992748 2.168523 5.907066 3.416856 6.471842 5.346605 4.138744 4.769644 2.585583 5.557270 5.062723 5.829376 4.941504 3.305180 0.000000 4.922820 3.938025 2.858977 4.614896 4.840755 3.959753 2.157532 4.773870 3.430070 5.059550 4.659527 1.087261 5.984932 3.914500 5.899411 2.167494 6.462037 3.415892 5.305739 6.130312 3.711984 2.604076 5.558809 5.835250 5.134913 5.958075 5.475737 4.538853 0.000000 6.654665 4.860625 4.616403 2.862381 3.947284 3.430924 4.775084 2.158447 3.963922 5.393443 3.913789 5.985691 1.086670 4.661510 3.414703 6.463311 2.165917 5.901443 7.772328 7.245900 5.826053 5.563077 2.597173 3.774430 4.723486 5.751784 4.782170 5.001235 6.750590 0.000000 7.258068 4.822521 4.614742 2.860386 3.954663 4.777211 3.430930 3.964013 2.158497 6.263685 5.993858 3.913921 4.664477 1.086698 6.472949 3.414649 5.908745 2.165915 7.722535 8.526469 4.975924 5.567804 2.592381 4.739774 3.805102 6.622507 6.461875 6.759680 5.001128 4.543199 0.000000 5.953047 5.650301 4.741895 5.385803 5.942981 3.390927 5.624499 3.875245 5.933875 5.506027 2.159386 6.491933 3.417515 7.017705 1.088110 7.499586 2.154648 7.729704 7.429132 5.867433 6.660066 4.875758 5.983990 5.872835 7.033182 6.321172 4.563339 2.488274 6.614346 4.310800 7.504959 0.000000 7.143354 5.606115 4.743935 5.386983 5.965907 5.625103 3.390511 5.929609 3.875769 7.005426 6.495857 2.159589 7.009847 3.417811 7.498650 1.088165 7.723316 2.154725 7.358943 8.460424 5.274559 4.890969 5.982368 7.049465 5.948937 7.742762 7.448763 6.622890 2.486549 7.493449 4.310904 8.288256 0.000000 7.047345 5.987017 5.386262 4.744844 5.614685 3.876709 5.929180 3.390027 5.627938 6.098136 3.417498 7.009067 2.159517 6.495978 2.154781 7.722901 1.087964 7.498743 8.424413 7.209448 7.063839 5.983778 4.880945 5.369733 6.607726 6.651985 5.171906 4.313388 7.491814 2.484716 6.624232 2.481687 8.647324 0.000000 8.070350 5.938380 5.386309 4.744072 5.631593 5.931533 3.876280 5.625426 3.390188 7.471907 7.017752 3.417647 6.492898 2.159631 7.729865 2.154661 7.500162 1.088068 8.352450 9.433575 5.767147 5.994674 4.876939 6.628279 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.15953 0.83077 0.84146 0.76399 0.97798 0.88519 1.10533 0.16768 0.04761 0.31764 1.17437 0.81400 0.72515 0.56409 0.86260 0.89917 0.83990 0.00976 0.18446 -0.01025 1.17424 0.81383 0.71374 0.73981 0.87860 0.87196 0.90352 0.09312 0.11742 0.27463 1.17424 0.81389 0.71445 0.73195 0.88103 0.87852 0.89432 0.16517 0.16322 0.14317 1.17430 0.81413 0.72277 0.64454 0.88651 0.88566 0.88551 0.15871 0.16128 0.18878 1.17435 0.81375 0.75408 0.37519 0.82455 0.90342 0.87784 0.09215 -0.10462 -0.10068 1.17435 0.81372 0.75401 0.36768 0.90083 0.82031 0.88401 -0.12735 0.08769 -0.09903 1.17435 0.81375 0.75472 0.37807 0.81435 0.92747 0.86373 0.08297 -0.13532 -0.07815 1.17434 0.81376 0.75452 0.36466 0.92818 0.81155 0.86695 -0.14400 0.09415 -0.08109 1.17437 0.81406 0.72987 0.67342 0.86861 0.89288 0.85694 0.09397 0.17757 0.17731 1.17434 0.81399 0.75098 0.55095 0.82702 0.92450 0.88797 0.23287 0.10826 0.22438 1.17433 0.81399 0.75019 0.55833 0.92351 0.82274 0.89395 0.12070 0.23153 0.21938 1.17433 0.81399 0.75033 0.55282 0.82631 0.92814 0.88640 0.22814 0.10363 0.23117 1.17433 0.81400 0.74998 0.55625 0.92830 0.82158 0.89115 0.11550 0.22613 0.22725 1.17438 0.81413 0.75388 0.51699 0.82237 0.92231 0.87878 0.20262 0.03610 0.12132 1.17438 0.81413 0.75405 0.51671 0.91965 0.81770 0.88553 0.02942 0.21006 0.12060 1.17438 0.81413 0.75411 0.51821 0.81477 0.93841 0.86979 0.15526 0.15285 0.04955 1.17438 0.81413 0.75391 0.51753 0.93715 0.81134 0.87481 0.15391 0.16429 0.03925 1.17429 0.81430 0.73477 0.68711 0.94717 0.80093 0.93166 0.22104 0.10056 0.21920 1.17430 0.81430 0.73532 0.68398 0.81463 0.93081 0.93250 0.11334 0.21971 0.21301 0.51615 0.24331 0.50950 0.21786 0.51578 0.24215 0.51716 0.24770 0.51725 0.24867 0.51607 0.27786 0.51178 0.25062 0.52032 0.22538 0.52079 0.22664 0.52128 0.22998 0.52137 0.23151 0.52025 0.25346 0.52023 0.25406 0.52026 0.25364 0.52030 0.25390 0.51575 0.25588 0.51584 0.28546 0.51455 0.25917 0.51476 0.25092 0.51480 0.26459 0.51651 0.28503 1.3335 -0.6741 1.1659 1.8953 -111.8923 -114.3639 -114.1740 -1.2255 -3.3144 2.6803 1.5844 -0.8872 -0.6972 -1.2255 -3.3144 2.6803 -34.7507 41.7850 -7.1251 5.2748 -10.4055 -2.0442 -11.4416 6.4156 -3.8251 -19.7399 -3556.2751 -2472.6433 -880.3761 93.5819 -41.5808 82.0610 13.0822 -30.8180 14.4364 -1054.3971 -752.8820 -562.2600 26.1829 -22.1069 46.4575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.20999999999987 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,5,10,2,8,9,6,7,4,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:41NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s3;s4s6;s4s7;s1s2;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1;s1;s2;s3;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.534656 0.000000 3.055781 1.583693 0.000000 4.932093 2.576911 2.622879 0.000000 3.909378 1.568519 2.565152 1.577327 0.000000 3.723494 2.501149 1.524930 2.459562 2.883798 0.000000 4.418202 2.478774 1.525632 2.460860 2.903901 2.465413 0.000000 4.697058 2.922745 2.463853 1.526930 2.478286 1.422731 2.845216 0.000000 5.258847 2.895801 2.463371 1.527299 2.492576 2.849878 1.422841 2.467863 0.000000 1.482330 1.545915 2.592501 3.733172 2.569577 3.070380 3.878358 3.661750 4.354380 0.000000 4.042624 3.638314 2.618898 3.783108 4.173449 1.408149 3.660153 2.454032 4.180423 3.739232 0.000000 5.197503 3.614222 2.620516 3.784000 4.202886 3.656974 1.407918 4.170601 2.453668 4.956660 4.625011 0.000000 5.723623 4.221562 3.786683 2.623479 3.618018 2.455738 4.171691 1.407915 3.659822 4.687653 2.842369 5.420414 0.000000 6.577015 4.188108 3.786200 2.622702 3.637445 4.176216 2.455629 3.657161 1.407480 5.691260 5.432721 2.841979 4.620579 0.000000 5.204267 4.747939 3.889466 4.341290 4.937747 2.441326 4.764675 2.822359 4.976780 4.751963 1.417633 5.777625 2.455752 6.121616 0.000000 6.533108 4.715745 3.890957 4.341768 4.969168 4.764829 2.441498 4.967806 2.822094 6.168683 5.784024 1.417881 6.110726 2.455465 6.790900 0.000000 5.938576 4.983100 4.341997 3.892399 4.715293 2.824166 4.969329 2.440478 4.768102 5.154606 2.455929 6.111690 1.417773 5.779720 1.414761 6.931244 0.000000 7.125198 4.946646 4.342528 3.892239 4.742254 4.972747 2.824245 4.762282 2.440249 6.476774 6.123526 2.455735 5.774407 1.417865 6.939189 1.414370 6.787965 0.000000 1.476724 3.129747 3.819601 5.704269 4.532110 4.856177 4.880893 5.779254 5.792265 2.470657 5.341482 5.390998 6.941269 6.963961 6.586972 6.638747 7.292517 7.331361 0.000000 1.477405 3.824426 4.258459 5.995282 5.005898 4.540297 5.722724 5.509646 6.513365 2.456385 4.464823 6.539967 6.281364 7.879097 5.392128 7.907140 6.229382 8.493275 2.445722 0.000000 2.793180 1.106529 2.176810 3.251040 2.190026 3.439944 2.639200 3.879002 3.180738 2.179099 4.574243 3.440440 5.230103 4.259237 5.768751 4.458128 6.040355 4.797470 2.825598 4.223216 0.000000 2.673917 2.212891 1.101961 3.724779 3.524582 2.197021 2.210528 3.421581 3.429692 2.792462 2.785698 2.807168 4.637228 4.648825 4.191021 4.212170 4.940359 4.957557 3.345795 3.838646 2.538257 0.000000 5.903910 3.544269 3.726634 1.103925 2.224446 3.420523 3.421468 2.200264 2.200608 4.603763 4.637550 4.637800 2.793298 2.792138 4.944120 4.943746 4.198202 4.197291 6.659743 6.905137 4.150268 4.828482 0.000000 4.025647 2.213755 3.290638 2.197283 1.106741 3.241996 3.895580 2.704641 3.453371 2.551096 4.321642 5.240739 3.510718 4.579188 4.868176 6.044586 4.532905 5.771210 4.806502 4.852563 2.970465 4.178158 2.551207 0.000000 4.529496 2.215480 3.339679 2.204160 1.104655 3.903888 3.333693 3.446641 2.772719 3.259668 5.235561 4.439350 4.550822 3.588036 6.022831 4.989504 5.739903 4.636537 4.844086 5.705863 2.318817 4.236700 2.533046 1.784910 0.000000 2.163030 2.181469 3.554872 4.186726 2.757827 4.035163 4.658944 4.361753 4.935341 1.122762 4.763614 5.739358 5.312366 6.183384 5.651487 6.846981 5.891139 7.037043 2.707417 2.872800 2.536169 3.834687 4.884305 2.499327 3.170809 0.000000 2.102664 2.165303 2.822005 3.667873 2.788179 2.704855 4.199712 3.217964 4.542163 1.106895 3.125770 5.401493 3.985673 5.928025 3.913189 6.614157 4.285708 6.835088 3.395726 2.544227 3.081607 3.120355 4.468198 2.474964 3.696348 1.790048 0.000000 3.776377 3.966483 2.874891 4.633359 4.832221 2.174239 4.019090 3.447591 4.832315 3.892277 1.096254 4.755982 3.938595 6.080540 2.188342 6.022870 3.451454 6.589238 5.018590 4.080509 4.764228 2.598309 5.575243 5.038076 5.852140 4.979034 3.416461 0.000000 5.005868 3.955955 2.880507 4.636888 4.867134 4.013674 2.176172 4.821813 3.448802 5.085480 4.749361 1.096488 6.064601 3.938466 6.008016 2.186674 6.570413 3.450140 5.087476 6.295116 3.704521 2.625626 5.577765 5.855195 5.163646 5.933912 5.584029 4.624014 0.000000 6.588196 4.889292 4.641613 2.887159 3.966756 3.451381 4.824128 2.177872 4.017827 5.419242 3.939019 6.065526 1.096652 4.746203 3.449922 6.570437 2.185940 6.005951 7.750623 7.162001 5.843796 5.579076 2.614291 3.766487 4.736975 5.887434 4.749251 5.035241 6.825972 0.000000 7.338124 4.857002 4.640787 2.885694 3.980272 4.829888 3.451332 4.017636 2.177562 6.303308 6.079880 3.938662 4.750392 1.096683 6.585394 3.449569 6.016272 2.185937 7.766681 8.593825 4.989774 5.588383 2.612271 4.773311 3.815875 6.678462 6.462561 6.843063 5.035148 4.619270 0.000000 5.779266 5.684682 4.792876 5.436692 5.981857 3.434973 5.717515 3.918383 6.026725 5.521927 2.182214 6.626392 3.446993 7.149907 1.096043 7.664820 2.178253 7.895383 7.186724 5.740231 6.686127 4.917096 6.028419 5.863361 7.075938 6.427167 4.645061 2.521061 6.739202 4.353001 7.629972 0.000000 7.272313 5.652795 4.794507 5.437149 6.015691 5.716529 3.434982 6.016222 3.918082 7.058350 6.631382 2.182322 7.136155 3.446811 7.662160 1.096007 7.883957 2.178015 7.248661 8.643486 5.292244 4.939756 6.027947 7.100481 5.991463 7.745213 7.554454 6.754311 2.518040 7.611770 4.352760 8.471310 0.000000 6.920652 6.030700 5.437457 4.796923 5.655216 3.920175 6.017586 3.434197 5.719618 6.128712 3.447352 7.136704 2.182154 6.626133 2.178698 7.883282 1.096041 7.658158 8.306364 7.084533 7.098199 6.024344 4.925807 5.366759 6.646537 6.798177 5.195386 4.355543 7.611435 2.516691 6.745831 2.505333 8.823411 0.000000 8.198006 5.992012 5.437958 4.796502 5.681946 6.021940 3.920240 5.714243 3.433992 7.531175 7.150830 3.447129 6.621543 2.182367 7.893924 2.178199 7.659953 1.096018 8.347326 9.577723 5.793892 6.041992 4.924515 6.685395 5.466156 8.041132 7.894971 7.633540 4.353612 6.735379 2.516842 8.838351 2.504935 8.464961 0.000000 2.130420 2.800391 3.438254 5.300757 4.203415 4.723072 4.210309 5.586152 5.151729 2.731986 5.420755 4.567458 6.868886 6.202990 6.740723 5.730566 7.369208 6.450589 1.103447 3.402760 2.167616 3.024488 6.260068 4.711262 4.368357 3.025677 3.766286 5.172973 4.287888 7.639401 7.042729 7.439124 6.297637 8.428917 7.429142 0.000000 2.174426 3.617275 4.627756 6.144928 4.783900 5.599793 5.642830 6.350377 6.379023 2.800434 6.150364 6.231885 7.469714 7.518074 7.306832 7.398814 7.896184 7.971760 1.120775 2.801797 3.260257 4.325349 6.996279 4.906678 4.944952 2.565213 3.735164 5.925367 6.027648 8.187546 8.226361 7.927913 8.036890 8.872800 8.954679 1.798714 0.000000 2.119429 4.084698 4.493402 6.627750 5.557371 5.509847 5.548471 6.581334 6.607015 3.417776 5.797218 5.872997 7.715369 7.758689 7.064133 7.149012 7.925589 7.994075 1.104723 2.653603 3.777679 3.789853 7.627170 5.849962 5.903397 3.738703 4.209667 5.276903 5.375115 8.592837 8.627962 7.540159 7.641914 8.928961 9.003392 1.783621 1.800653 0.000000 2.120673 4.001534 4.223975 5.802674 5.017687 4.126641 5.746647 5.068107 6.452528 2.680053 3.799707 6.670732 5.638335 7.853428 4.534295 8.039629 5.404603 8.554940 3.397856 1.104379 4.644228 3.904688 6.674165 4.755803 5.869909 3.245604 2.293666 3.464610 6.494140 6.541715 8.522071 4.788459 8.828281 6.185209 9.647883 4.229406 3.817642 3.649485 0.000000 2.122316 4.622410 4.849600 6.863999 5.937880 5.221627 6.272107 6.335988 7.221717 3.408519 4.996881 6.906005 7.124374 8.559949 5.968910 8.301492 6.962551 9.035949 2.672095 1.105289 4.888458 4.205667 7.828408 5.885399 6.613343 3.866862 3.570024 4.389663 6.490820 8.063104 9.352333 6.185316 8.934021 7.811636 10.117644 3.655604 3.135310 2.400240 1.789147 0.000000 2.181408 4.310676 5.049072 6.469800 5.305188 5.322039 6.472291 6.107881 7.125869 2.809511 5.344693 7.355835 6.825279 8.476212 6.156310 8.676885 6.847365 9.171705 2.794601 1.120419 4.649569 4.765219 7.282642 4.986844 5.895653 2.780875 2.923614 5.083518 7.181409 7.605252 9.111265 6.520008 9.444454 7.644384 10.238995 3.825598 2.688263 3.089761 1.800017 1.797866 0.000000 0.4373464 0.3094963 0.2236563 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 12164 LenP2D= 39637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.34D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.960833994135 -790.077443712218 -0.116609718083 -790.263856042408 -0.186412330190 -790.259470285012 0.004385757396 -790.270077572505 -0.010607287494 -790.270888535278 -0.000810962773 -790.270911429707 -0.000022894428 -790.270915631228 -0.000004201522 -790.270715478748 0.000200152480 -790.270715911487 -0.000000432738 -790.270715829995 0.000000081492 -790.270716206905 -0.000000376911 -790.270716218593 -0.000000011688 -790.270716219126 -0.000000000533 -790.270716219317 -0.000000000191 -790.270716219335 -0.000000000018 -790.270716219 16 7.866688529818e+02 -4.910734739079e+03 1.795907670483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.24643985e-01 -2.65230008e-01 4.58699331e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014202196 0.001555712 0.014126167 0.004155086 -0.004875605 0.004158169 -0.000688783 -0.001755641 -0.006368800 -0.003177000 0.003100457 0.000489979 -0.001235397 -0.003510195 0.006953907 -0.003880605 -0.008373745 0.006922532 0.007375941 0.004698469 0.007184338 -0.001021662 -0.010655661 0.000874334 0.009863480 0.000915871 0.001040015 -0.003499248 -0.001210147 -0.012109551 0.004451154 0.002091377 -0.005318581 -0.001819398 -0.004217819 -0.005636625 -0.000313051 0.006578108 0.002545825 -0.006582402 0.000055242 0.002225458 0.007106670 0.002710360 -0.009765592 -0.001941714 -0.006875758 -0.009950738 -0.002141115 0.010704083 0.005415033 -0.010985790 0.001326532 0.005178346 -0.010152463 0.004239094 -0.013822045 -0.010870727 -0.000507704 -0.012635144 0.001423640 0.006336030 -0.000785334 -0.001812577 0.001485578 0.004493633 0.000564259 -0.000390229 -0.001660011 0.002520958 0.001782396 -0.000328218 -0.001669671 -0.000646423 0.001113453 0.002638148 -0.003567127 0.003709316 -0.001195095 -0.004149304 -0.000940216 0.002543939 -0.003004360 -0.004365036 0.003392314 -0.002255380 -0.004385805 -0.003222599 0.002171055 0.005246882 -0.002506772 0.002917186 0.005336328 0.002687266 0.003785759 -0.003195879 -0.003518147 -0.002688274 -0.003388240 0.000630717 0.005680118 0.000153797 -0.005585604 -0.000916208 -0.000069070 -0.000163207 -0.001207621 0.000783148 0.006550834 0.001194615 0.009154120 0.001522298 -0.001255017 -0.001504613 -0.000145194 0.002136511 0.000645676 0.001507133 -0.002224709 -0.001170054 0.004992186 -0.001177627 0.009649096 0.014202196 0.005188375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -790.277254903031 -790.277313814179 -0.000058911148 -790.277312604615 0.000001209564 -790.277140824986 0.000171779629 -790.277140912842 -0.000000087856 -790.277141236292 -0.000000323450 -790.277141667977 -0.000000431684 -790.277141677861 -0.000000009884 -790.277141678481 -0.000000000619 -790.277141678713 -0.000000000232 -790.277141678736 -0.000000000023 -790.277141679 11 7.860396656517e+02 -4.892372938013e+03 1.787064915792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654466. IVT= 197228 IEndB= 197228 NGot= 939524096 MDV= 507043963 LenX= 507043963 LenY= 506984958 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.986693 -9.912670 -9.911101 -9.907844 -9.907273 -9.903194 -9.902377 -9.901902 -9.901855 -9.900976 -9.900845 -9.898300 -9.897848 -9.897804 -9.897684 -9.897512 -9.897328 -9.896525 -9.896477 -9.895980 -0.832835 -0.806193 -0.764065 -0.737407 -0.702254 -0.680457 -0.666198 -0.660226 -0.641803 -0.633446 -0.613722 -0.574086 -0.539658 -0.532654 -0.530442 -0.530043 -0.509441 -0.470383 -0.456326 -0.448888 -0.426157 -0.421353 -0.406818 -0.400333 -0.399364 -0.386573 -0.386156 -0.382306 -0.370812 -0.365256 -0.355967 -0.349602 -0.343387 -0.338357 -0.333784 -0.327370 -0.320569 -0.319502 -0.308563 -0.306577 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0.678545 0.687733 0.702433 0.713261 0.733607 0.740934 0.755722 0.770286 0.778303 0.809927 0.836570 0.864037 0.873717 0.922564 0.925021 0.931354 0.935136 0.943577 0.948442 0.958138 0.960992 0.979655 0.995167 1.032094 1.036959 1.043679 1.046168 1.073823 1.080885 1.092132 1.120426 1.123528 1.129635 1.138040 1.145964 1.153029 1.159793 1.207431 1.212135 1.225861 1.235795 1.270110 1.277952 1.303121 1.312711 1.335965 1.337837 1.394568 1.432962 1.491461 1.506502 1.544585 1.691912 22.303304 22.417467 22.512118 22.535747 22.573797 22.585677 22.591807 22.599179 22.604198 22.650316 22.683269 22.693669 22.711232 22.716251 22.717874 22.722436 22.774651 22.815384 22.825049 31.537325 22.050062 15.957679 15.956208 15.957671 15.957755 15.958327 15.952990 15.953098 15.955474 15.952566 15.952930 15.955819 15.954871 15.955744 15.956329 15.955421 15.955729 15.954754 15.957528 15.954604 1.721272 1.391489 1.495596 1.442016 1.503932 1.504332 1.619098 1.654741 1.567724 1.418556 1.529236 1.489178 1.481374 1.302680 1.466598 1.508873 1.413945 1.409507 1.057047 1.062759 1.064281 1.153612 1.145567 1.213861 1.329008 1.362990 1.269499 1.132467 1.178982 1.194738 1.273887 1.225772 1.088900 1.152746 1.260316 1.295717 1.157111 1.265272 1.112444 1.134209 1.331709 1.299400 1.389959 1.325158 1.416651 1.467558 1.178908 1.200617 1.237339 1.260523 1.655117 1.449635 1.389724 1.442865 1.493587 1.122542 1.124624 1.628926 1.209808 1.299804 1.274929 1.185624 1.219891 1.316957 1.564415 1.214325 1.106913 1.139701 1.170073 1.141847 1.150103 1.192967 1.131308 1.218501 1.203969 1.288841 1.261574 1.114951 1.379876 1.182112 1.599160 1.365314 1.437945 1.411788 1.256318 1.376577 1.395773 1.103301 1.441677 1.282922 1.274322 1.255087 1.340832 1.198766 1.180447 1.352471 1.458587 1.504636 1.547899 1.465507 1.631380 1.465152 1.323103 1.647691 1.560179 1.691789 1.812834 1.543973 1.991847 1.803824 1.598252 1.943585 1.824407 1.990028 1.960076 1.916175 1.808662 1.547358 1.902758 1.962529 2.165594 2.076047 1.821930 2.071731 2.239789 2.486341 1.781464 1.992242 1.877403 2.186757 2.334882 1.994045 1.951111 1.826842 1.876378 1.846858 1.618467 1.922194 2.171531 2.132363 2.320636 2.387504 2.225406 1.975355 2.730315 3.038245 2.702285 2.298960 2.311516 1.971667 1.776438 2.180739 2.089423 2.154305 2.302150 2.358161 2.640035 2.347719 2.484255 2.769868 2.578679 2.641002 2.783904 2.926596 2.814792 2.979692 2.843635 2.944381 2.888093 2.858110 2.781947 2.916380 2.992710 2.786042 2.858541 2.683483 2.839403 2.853243 2.710555 2.863042 2.748636 2.740489 2.688755 2.690830 2.773777 2.762542 2.576843 2.792867 2.686123 2.827046 2.714872 3.012026 2.804321 2.985834 2.865328 2.853228 2.921552 3.488240 2.955860 2.975955 3.630341 3.429398 57.410308 57.406716 57.408965 57.394804 57.406174 57.407049 57.407179 57.399090 57.403427 57.405134 57.397041 57.384248 57.400584 57.401012 57.393417 57.395324 57.384995 57.406262 57.393985 80.071978 7.860396656517D+02 PT2626.300S Thu Nov 2 14:24:14 2017 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.097187 -0.063249 -0.580877 -0.559957 -0.522177 0.389972 0.423771 0.404054 0.416981 -0.459002 -0.495236 -0.508656 -0.495273 -0.504479 -0.242888 -0.242222 -0.241452 -0.240699 -0.631025 -0.631912 0.240543 0.272643 0.242070 0.235136 0.234082 0.206076 0.237601 0.254298 0.252574 0.248743 0.247121 0.226285 0.225714 0.226095 0.225794 0.228368 0.198701 0.226278 0.234315 0.220613 0.198462 0.00000 -9.90319 -9.90238 -9.90190 -9.90186 -9.90098 -9.90085 -9.89830 -9.89785 -9.89780 -9.89768 -9.89751 -9.89733 -9.89652 -9.89648 -9.89598 -0.83284 -0.80619 -0.76406 -0.73741 -0.70225 -0.68046 -0.66620 -0.66023 -0.64180 -0.63345 -0.61372 -0.57409 -0.53966 -0.53265 -0.53044 -0.53004 -0.50944 -0.47038 -0.45633 -0.44889 -0.42616 -0.42135 -0.40682 -0.40033 -0.39936 -0.38657 -0.38616 -0.38231 -0.37081 -0.36526 -0.35597 -0.34960 -0.34339 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0.75572 0.77029 0.77830 0.80993 0.83657 0.86404 0.87372 0.92256 0.92502 0.93135 0.93514 0.94358 0.94844 0.95814 0.96099 0.97965 0.99517 1.03209 1.03696 1.04368 1.04617 1.07382 1.08088 1.09213 1.12043 1.12353 1.12963 1.13804 1.14596 1.15303 1.15979 1.20743 1.21213 1.22586 1.23580 1.27011 1.27795 1.30312 1.31271 1.33596 1.33784 1.39457 1.43296 1.49146 1.50650 1.54458 1.69191 22.30330 22.41747 22.51212 22.53575 22.57380 22.58568 22.59181 22.59918 22.60420 22.65032 22.68327 22.69367 22.71123 22.71625 22.71787 22.72244 22.77465 22.81538 22.82505 31.53733 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15939 0.83094 0.83093 0.73326 0.96500 0.91368 1.13173 0.13896 0.05835 0.32897 1.17438 0.81402 0.72439 0.57584 0.86027 0.90032 0.83438 0.01114 0.18328 0.00333 1.17426 0.81384 0.71299 0.74631 0.87450 0.87096 0.90022 0.08891 0.12637 0.26095 1.17427 0.81389 0.71386 0.73900 0.87573 0.87470 0.89099 0.16282 0.16785 0.14216 1.17433 0.81414 0.72271 0.65280 0.88284 0.87973 0.87954 0.15587 0.15898 0.18559 1.17437 0.81378 0.75302 0.39958 0.82437 0.89630 0.87064 0.08240 -0.10450 -0.08326 1.17437 0.81375 0.75273 0.39340 0.89562 0.82196 0.87347 -0.12592 0.07352 -0.08692 1.17437 0.81377 0.75336 0.40272 0.81405 0.91900 0.85814 0.08060 -0.13542 -0.06695 1.17437 0.81379 0.75347 0.38918 0.91949 0.81317 0.85964 -0.14312 0.08418 -0.06384 1.17437 0.81408 0.73027 0.66283 0.86543 0.91136 0.84416 0.08646 0.19740 0.15994 1.17438 0.81401 0.75092 0.56234 0.82482 0.91677 0.87657 0.22584 0.10259 0.22267 1.17437 0.81402 0.74981 0.56915 0.91562 0.82329 0.88006 0.11420 0.23196 0.21806 1.17437 0.81403 0.74982 0.56398 0.82433 0.91756 0.87759 0.22502 0.10340 0.22557 1.17437 0.81403 0.74961 0.56745 0.91759 0.82243 0.87970 0.11064 0.22247 0.22497 1.17441 0.81416 0.75357 0.53029 0.82104 0.91426 0.86844 0.20478 0.03013 0.12940 1.17441 0.81416 0.75382 0.53003 0.91229 0.81901 0.87201 0.03037 0.20595 0.12684 1.17441 0.81416 0.75381 0.53159 0.81239 0.93173 0.85917 0.15408 0.14793 0.05926 1.17441 0.81416 0.75371 0.53102 0.93071 0.81123 0.86171 0.14872 0.15709 0.05479 1.17429 0.81433 0.73348 0.69010 0.94656 0.79411 0.93438 0.22484 0.09025 0.22208 1.17431 0.81432 0.73447 0.68541 0.80696 0.93143 0.93295 0.10448 0.21727 0.21558 0.51973 0.23444 0.51269 0.21814 0.51645 0.24226 0.51533 0.25264 0.51606 0.25148 0.51135 0.29080 0.51453 0.24986 0.51602 0.23655 0.51678 0.23863 0.51686 0.24227 0.51687 0.24367 0.51641 0.26108 0.51641 0.26151 0.51639 0.26152 0.51642 0.26127 0.51526 0.25430 0.50830 0.30249 0.51329 0.26667 0.51360 0.25402 0.51339 0.26826 0.50905 0.30291 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.091184 -0.081359 -0.569308 -0.555278 -0.506537 0.373302 0.414013 0.386354 0.399684 -0.446298 -0.470905 -0.490543 -0.475658 -0.483257 -0.240489 -0.238880 -0.238536 -0.237548 -0.624433 -0.617185 0.245829 0.269169 0.241296 0.232032 0.232460 0.197849 0.235614 0.247432 0.244595 0.240874 0.239460 0.222507 0.222076 0.222084 0.222309 0.230437 0.189211 0.220041 0.232376 0.218350 0.188044 0.00000 4.71519138e-01 -3.07457503e-01 4.13343862e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1985 -0.7815 1.0506 1.7751 -112.3963 -114.0443 -114.8866 -0.7800 -3.8847 3.8237 1.3794 -0.2686 -1.1108 -0.7800 -3.8847 3.8237 -39.2898 45.4166 -6.8966 4.8586 -8.5173 -4.0989 -10.8813 6.1943 -7.1931 -18.7803 -3664.9916 -2460.1586 -878.5073 58.4055 -36.3203 44.5419 15.2404 -18.8248 9.0767 -1069.3672 -773.5908 -556.6101 32.0543 -19.3139 27.6300 0 -790.2771417 9.174E-9 4.477E-5 1.0255505,-0.1996839,-0.8258666,-0.5798886,-2.8882126,2.8428207 C01 [X(C19H21N1)] 0.4715191 -0.3074575 0.4133439 @ -0.000057606 -0.000029991 -0.000039323 -0.000080254 0.000021588 -0.000033679 0.000051885 -0.000085199 0.000095845 0.000010810 -0.000030827 -0.000003457 -0.000005666 0.000020313 -0.000089572 0.000062151 0.000048177 -0.000043014 0.000001097 -0.000050339 -0.000096336 -0.000027639 0.000063154 0.000032661 -0.000058018 0.000019993 0.000067503 0.000081263 0.000059290 -0.000004374 0.000006923 -0.000109130 -0.000009683 0.000100613 0.000035921 0.000027991 -0.000053974 -0.000068416 0.000046239 0.000068030 0.000050611 0.000057822 -0.000016109 0.000073412 0.000032449 -0.000083015 0.000012800 0.000036988 0.000051469 0.000009089 -0.000064867 -0.000019051 -0.000047099 -0.000067122 0.000100260 -0.000053701 0.000108327 0.000057337 -0.000060455 0.000143777 0.000001935 0.000017169 0.000023244 -0.000011105 0.000029571 -0.000011281 0.000007442 -0.000005666 0.000001057 0.000016372 -0.000017561 0.000014152 -0.000016650 -0.000028262 0.000041414 -0.000018044 -0.000003677 -0.000019455 0.000013518 0.000032428 0.000001012 0.000006090 -0.000005987 -0.000014406 -0.000000542 -0.000010114 -0.000020351 -0.000003275 0.000020047 0.000012258 -0.000019745 0.000011784 0.000013853 0.000009840 0.000004328 -0.000015182 -0.000002760 -0.000009419 -0.000012393 0.000002684 0.000016818 0.000011269 -0.000016305 0.000003790 0.000013779 0.000003156 0.000009895 -0.000033357 -0.000040866 0.000028599 -0.000054320 -0.000003996 -0.000030369 -0.000043645 -0.000020120 0.000047075 -0.000031800 -0.000016939 0.000003392 -0.000036892 -0.000081193 0.000006967 -0.000037133 242.20999999999987 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,5,10,2,8,9,6,7,4,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:41NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s3;s4s6;s4s7;s1s2;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1;s1;s2;s3;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000199343 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H21N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,5,10,2,8,9,6,7,4,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:41NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s3;s4s6;s4s7;s1s2;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1;s1;s2;s3;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3603.inp" -scrdir="/scratch/" chk=000199343-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 000199343 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000483 0.000096 0.079381 0.021002 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.719899e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1528.9912246533 242 564 242 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 41 41 41 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 0 242.20999999999987 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,5,10,2,8,9,6,7,4,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:41NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s3;s4s6;s4s7;s1s2;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1;s1;s2;s3;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.534657 0.000000 3.055781 1.583693 0.000000 4.932093 2.576910 2.622878 0.000000 3.909379 1.568519 2.565152 1.577326 0.000000 3.723493 2.501149 1.524930 2.459562 2.883798 0.000000 4.418202 2.478774 1.525632 2.460860 2.903901 2.465413 0.000000 4.697058 2.922746 2.463853 1.526930 2.478287 1.422731 2.845216 0.000000 5.258847 2.895801 2.463370 1.527299 2.492575 2.849878 1.422841 2.467862 0.000000 1.482331 1.545915 2.592502 3.733172 2.569577 3.070380 3.878358 3.661750 4.354379 0.000000 4.042625 3.638314 2.618898 3.783108 4.173449 1.408149 3.660153 2.454032 4.180423 3.739233 0.000000 5.197504 3.614223 2.620516 3.784000 4.202887 3.656975 1.407918 4.170601 2.453668 4.956660 4.625011 0.000000 5.723622 4.221562 3.786683 2.623479 3.618018 2.455738 4.171691 1.407914 3.659821 4.687652 2.842368 5.420415 0.000000 6.577015 4.188108 3.786199 2.622702 3.637444 4.176217 2.455628 3.657161 1.407480 5.691259 5.432721 2.841980 4.620579 0.000000 5.204266 4.747938 3.889466 4.341289 4.937747 2.441325 4.764675 2.822358 4.976779 4.751963 1.417633 5.777625 2.455752 6.121615 0.000000 6.533108 4.715745 3.890957 4.341768 4.969168 4.764829 2.441498 4.967806 2.822095 6.168683 5.784023 1.417881 6.110726 2.455466 6.790900 0.000000 5.938575 4.983100 4.341996 3.892398 4.715293 2.824166 4.969328 2.440478 4.768102 5.154606 2.455928 6.111690 1.417773 5.779720 1.414761 6.931243 0.000000 7.125198 4.946646 4.342527 3.892238 4.742253 4.972747 2.824244 4.762281 2.440249 6.476774 6.123525 2.455735 5.774406 1.417865 6.939188 1.414370 6.787964 0.000000 1.476724 3.129748 3.819602 5.704269 4.532110 4.856177 4.880893 5.779255 5.792264 2.470658 5.341483 5.390998 6.941269 6.963961 6.586972 6.638747 7.292517 7.331361 0.000000 1.477405 3.824426 4.258460 5.995282 5.005898 4.540297 5.722725 5.509647 6.513365 2.456385 4.464824 6.539968 6.281364 7.879097 5.392128 7.907140 6.229382 8.493275 2.445722 0.000000 2.793181 1.106529 2.176811 3.251040 2.190026 3.439945 2.639201 3.879003 3.180738 2.179099 4.574244 3.440440 5.230103 4.259237 5.768751 4.458128 6.040355 4.797470 2.825598 4.223217 0.000000 2.673917 2.212891 1.101962 3.724780 3.524583 2.197021 2.210529 3.421582 3.429692 2.792462 2.785699 2.807168 4.637228 4.648825 4.191020 4.212170 4.940359 4.957557 3.345795 3.838646 2.538257 0.000000 5.903911 3.544269 3.726634 1.103926 2.224446 3.420524 3.421468 2.200265 2.200608 4.603762 4.637551 4.637801 2.793298 2.792138 4.944121 4.943746 4.198202 4.197291 6.659743 6.905137 4.150268 4.828482 0.000000 4.025647 2.213755 3.290638 2.197282 1.106741 3.241996 3.895580 2.704642 3.453370 2.551096 4.321642 5.240739 3.510718 4.579188 4.868176 6.044585 4.532906 5.771209 4.806502 4.852563 2.970465 4.178159 2.551206 0.000000 4.529497 2.215480 3.339679 2.204161 1.104655 3.903888 3.333694 3.446642 2.772719 3.259667 5.235562 4.439350 4.550822 3.588036 6.022831 4.989504 5.739903 4.636537 4.844086 5.705863 2.318817 4.236700 2.533047 1.784909 0.000000 2.163030 2.181469 3.554872 4.186726 2.757828 4.035162 4.658944 4.361754 4.935340 1.122762 4.763614 5.739358 5.312365 6.183384 5.651486 6.846981 5.891138 7.037042 2.707417 2.872799 2.536169 3.834687 4.884305 2.499328 3.170809 0.000000 2.102664 2.165303 2.822004 3.667872 2.788179 2.704855 4.199712 3.217965 4.542162 1.106895 3.125770 5.401493 3.985673 5.928024 3.913189 6.614156 4.285709 6.835087 3.395726 2.544227 3.081607 3.120355 4.468198 2.474964 3.696348 1.790047 0.000000 3.776377 3.966483 2.874891 4.633359 4.832222 2.174238 4.019090 3.447591 4.832315 3.892278 1.096254 4.755982 3.938595 6.080540 2.188342 6.022870 3.451454 6.589237 5.018590 4.080510 4.764229 2.598309 5.575243 5.038076 5.852141 4.979033 3.416462 0.000000 5.005868 3.955955 2.880506 4.636888 4.867134 4.013674 2.176172 4.821813 3.448802 5.085480 4.749360 1.096488 6.064601 3.938466 6.008015 2.186673 6.570412 3.450140 5.087476 6.295117 3.704521 2.625626 5.577766 5.855195 5.163647 5.933912 5.584028 4.624014 0.000000 6.588196 4.889292 4.641613 2.887158 3.966755 3.451381 4.824127 2.177872 4.017827 5.419241 3.939019 6.065526 1.096652 4.746202 3.449922 6.570437 2.185940 6.005950 7.750623 7.162001 5.843796 5.579076 2.614291 3.766487 4.736975 5.887433 4.749251 5.035240 6.825972 0.000000 7.338125 4.857002 4.640786 2.885695 3.980272 4.829888 3.451332 4.017636 2.177562 6.303308 6.079880 3.938662 4.750392 1.096682 6.585394 3.449568 6.016272 2.185936 7.766681 8.593826 4.989774 5.588383 2.612272 4.773311 3.815875 6.678462 6.462561 6.843063 5.035148 4.619270 0.000000 5.779265 5.684682 4.792877 5.436693 5.981857 3.434973 5.717515 3.918383 6.026725 5.521927 2.182214 6.626393 3.446993 7.149907 1.096043 7.664820 2.178253 7.895383 7.186724 5.740232 6.686127 4.917096 6.028419 5.863361 7.075938 6.427166 4.645061 2.521061 6.739202 4.353001 7.629972 0.000000 7.272313 5.652794 4.794506 5.437149 6.015690 5.716529 3.434981 6.016221 3.918081 7.058350 6.631381 2.182321 7.136155 3.446811 7.662159 1.096007 7.883956 2.178015 7.248661 8.643486 5.292243 4.939756 6.027947 7.100480 5.991463 7.745213 7.554453 6.754310 2.518040 7.611770 4.352759 8.471310 0.000000 6.920652 6.030699 5.437457 4.796923 5.655217 3.920175 6.017586 3.434196 5.719618 6.128712 3.447351 7.136704 2.182154 6.626133 2.178698 7.883282 1.096041 7.658157 8.306363 7.084533 7.098199 6.024344 4.925808 5.366759 6.646538 6.798177 5.195386 4.355543 7.611434 2.516692 6.745832 2.505333 8.823411 0.000000 8.198006 5.992012 5.437958 4.796503 5.681945 6.021940 3.920239 5.714242 3.433992 7.531175 7.150829 3.447128 6.621543 2.182367 7.893923 2.178199 7.659952 1.096018 8.347326 9.577723 5.793892 6.041992 4.924515 6.685395 5.466156 8.041132 7.894970 7.633539 4.353612 6.735379 2.516842 8.838350 2.504935 8.464961 0.000000 2.130420 2.800391 3.438254 5.300757 4.203415 4.723072 4.210309 5.586153 5.151729 2.731986 5.420756 4.567458 6.868886 6.202990 6.740723 5.730566 7.369208 6.450589 1.103447 3.402760 2.167616 3.024488 6.260068 4.711262 4.368357 3.025677 3.766286 5.172973 4.287888 7.639401 7.042729 7.439124 6.297637 8.428917 7.429142 0.000000 2.174427 3.617275 4.627757 6.144928 4.783900 5.599794 5.642831 6.350378 6.379023 2.800434 6.150365 6.231885 7.469714 7.518074 7.306832 7.398814 7.896184 7.971760 1.120776 2.801798 3.260258 4.325349 6.996279 4.906679 4.944952 2.565214 3.735164 5.925367 6.027648 8.187546 8.226361 7.927913 8.036890 8.872801 8.954679 1.798714 0.000000 2.119428 4.084698 4.493402 6.627750 5.557371 5.509846 5.548471 6.581334 6.607015 3.417776 5.797218 5.872997 7.715368 7.758689 7.064133 7.149012 7.925589 7.994075 1.104723 2.653603 3.777679 3.789852 7.627170 5.849963 5.903396 3.738703 4.209667 5.276902 5.375114 8.592836 8.627962 7.540158 7.641913 8.928961 9.003391 1.783620 1.800654 0.000000 2.120672 4.001534 4.223975 5.802674 5.017688 4.126641 5.746648 5.068108 6.452528 2.680053 3.799708 6.670733 5.638334 7.853428 4.534295 8.039629 5.404603 8.554940 3.397856 1.104379 4.644228 3.904688 6.674166 4.755803 5.869909 3.245603 2.293666 3.464611 6.494140 6.541715 8.522071 4.788459 8.828281 6.185209 9.647883 4.229406 3.817643 3.649485 0.000000 2.122316 4.622411 4.849600 6.863999 5.937881 5.221627 6.272107 6.335989 7.221717 3.408520 4.996882 6.906005 7.124374 8.559950 5.968911 8.301492 6.962551 9.035949 2.672095 1.105289 4.888458 4.205667 7.828408 5.885400 6.613343 3.866862 3.570024 4.389663 6.490821 8.063104 9.352333 6.185316 8.934021 7.811635 10.117644 3.655605 3.135310 2.400240 1.789147 0.000000 2.181407 4.310675 5.049072 6.469800 5.305188 5.322038 6.472291 6.107882 7.125868 2.809511 5.344693 7.355835 6.825278 8.476212 6.156309 8.676884 6.847365 9.171704 2.794600 1.120418 4.649569 4.765219 7.282641 4.986844 5.895653 2.780874 2.923614 5.083518 7.181409 7.605251 9.111265 6.520007 9.444453 7.644384 10.238994 3.825598 2.688263 3.089761 1.800016 1.797865 0.000000 C19H21N 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 0 242.20999999999987 AuxInfo=1/0/N:19,20,17,18,15,16,13,14,11,12,5,10,2,8,9,6,7,4,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3/rA:41NCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s2s4;s3;s3;s4s6;s4s7;s1s2;s6;s7;s8;s9;s11;s12;s13s15;s14s16;s1;s1;s2;s3;s4;s5;s5;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4373464 0.3094963 0.2236563 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= 13203 NPrTT= 66913 LenC2= 12164 LenP2D= 39637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.34D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.984815410390 -790.092658810806 -0.107843400416 -790.268601698367 -0.175942887561 -790.265564092690 0.003037605677 -790.276056517927 -0.010492425237 -790.277129793048 -0.001073275122 -790.277156626795 -0.000026833747 -790.277162086554 -0.000005459759 -790.277039460251 0.000122626303 -790.277039846432 -0.000000386181 -790.277039755287 0.000000091144 -790.277040080945 -0.000000325657 -790.277040094352 -0.000000013407 -790.277040094675 -0.000000000322 -790.277040094862 -0.000000000187 -790.277040094881 -0.000000000019 -790.277040095 16 7.860400811434e+02 -4.892373259151e+03 1.787064913259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654870. IVT= 197632 IEndB= 197632 NGot= 939524096 MDV= 507043559 LenX= 507043559 LenY= 506984554 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= 29403 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469228. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.14D+02 6.86D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 6.06D+01 1.23D+00. 123 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 2.65D-01 4.10D-02. 123 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 5.57D-05 7.48D-04. 69 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 1.86D-08 1.16D-05. 4 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.24D-12 1.02D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 1.36D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 568 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.709 20.037 210.418 -17.446 13.652 169.168 361.254 34.098 370.682 -62.154 49.261 342.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4352.900S Thu Nov 2 14:42:38 2017 -13.98669 -9.91266 -9.91110 -9.90785 -9.90726 -9.90319 -9.90238 -9.90189 -9.90184 -9.90096 -9.90084 -9.89831 -9.89785 -9.89780 -9.89769 -9.89751 -9.89733 -9.89652 -9.89648 -9.89598 -0.83284 -0.80618 -0.76406 -0.73741 -0.70226 -0.68045 -0.66620 -0.66023 -0.64180 -0.63345 -0.61372 -0.57408 -0.53966 -0.53265 -0.53044 -0.53004 -0.50944 -0.47038 -0.45633 -0.44888 -0.42616 -0.42136 -0.40682 -0.40033 -0.39937 -0.38657 -0.38616 -0.38230 -0.37081 -0.36526 -0.35597 -0.34960 -0.34339 -0.33836 -0.33378 -0.32737 -0.32057 -0.31950 -0.30857 -0.30658 -0.30134 -0.29352 -0.28851 -0.28255 -0.26474 -0.25896 -0.21478 -0.21441 -0.21319 -0.19966 -0.15857 -0.03511 -0.03418 -0.02017 -0.01678 0.07389 0.08935 0.09619 0.09743 0.10176 0.10770 0.11059 0.11501 0.11617 0.11678 0.12223 0.12725 0.13313 0.13760 0.14076 0.14278 0.15014 0.15339 0.15894 0.16304 0.16528 0.17592 0.18124 0.18616 0.19465 0.19638 0.19749 0.20230 0.20679 0.21305 0.22124 0.22951 0.23093 0.23728 0.24479 0.24779 0.25153 0.26564 0.26818 0.27802 0.28625 0.29215 0.29582 0.30350 0.30901 0.31508 0.31930 0.32331 0.33134 0.33305 0.33690 0.34054 0.35415 0.35838 0.36120 0.36794 0.37419 0.37602 0.37683 0.37836 0.38457 0.38643 0.39037 0.39531 0.40486 0.41364 0.41985 0.42473 0.43037 0.43693 0.44362 0.46008 0.46520 0.47156 0.48243 0.48542 0.49797 0.50378 0.51735 0.51902 0.53250 0.54087 0.54365 0.55755 0.58497 0.59362 0.60703 0.61307 0.61564 0.62594 0.63650 0.64818 0.65276 0.66397 0.67854 0.68772 0.70244 0.71327 0.73362 0.74096 0.75571 0.77029 0.77835 0.80995 0.83657 0.86403 0.87374 0.92258 0.92502 0.93136 0.93514 0.94356 0.94846 0.95814 0.96101 0.97965 0.99518 1.03206 1.03695 1.04369 1.04617 1.07383 1.08087 1.09213 1.12044 1.12351 1.12965 1.13803 1.14596 1.15303 1.15979 1.20745 1.21212 1.22587 1.23579 1.27011 1.27792 1.30310 1.31271 1.33595 1.33782 1.39460 1.43299 1.49146 1.50650 1.54459 1.69189 22.30331 22.41747 22.51212 22.53575 22.57380 22.58568 22.59181 22.59918 22.60420 22.65032 22.68327 22.69367 22.71124 22.71625 22.71788 22.72244 22.77466 22.81539 22.82505 31.53733 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 N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.091184 -0.081062 -0.569912 -0.555660 -0.506455 0.373495 0.414158 0.386513 0.399882 -0.446171 -0.470836 -0.490664 -0.475671 -0.483212 -0.240569 -0.238885 -0.238527 -0.237536 -0.624643 -0.617049 0.245727 0.269271 0.241332 0.231995 0.232445 0.197801 0.235526 0.247454 0.244632 0.240898 0.239445 0.222533 0.222082 0.222069 0.222300 0.230481 0.189254 0.220078 0.232337 0.218317 0.188012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C C C C C C C C C C C C -0.091184 0.164665 -0.300641 -0.314328 -0.042015 0.373495 0.414158 0.386513 0.399882 -0.012844 -0.223382 -0.246032 -0.234773 -0.243767 -0.018036 -0.016802 -0.016458 -0.015236 0.015170 0.021617 0.00000 4.94832922e-01 -2.56534750e-01 4.20896006e-01 2.18709051e+02 2.00366832e+01 2.10417978e+02 -1.74462410e+01 1.36522246e+01 1.69167598e+02 -10.4626 -6.7491 -0.0002 0.0004 0.0007 7.4252 34.0790 35.9729 63.2206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0482 35.8786 63.2131 78.6189 124.6790 137.1505 150.8347 190.6722 222.0112 234.6924 245.6866 284.5129 316.2255 347.6409 349.0046 368.2092 371.4739 418.7422 440.7708 445.8485 476.9577 504.1291 510.6275 549.2269 578.0648 605.0131 622.8257 641.9615 709.4800 752.4487 757.5291 760.1735 772.0066 782.6528 795.2511 811.3624 830.2517 845.8699 875.1278 880.9491 900.3493 923.3200 939.5436 943.0827 947.7955 982.0099 982.7995 999.9066 1021.3743 1023.4079 1030.8319 1035.1076 1051.7243 1069.5892 1087.6229 1096.6751 1116.4091 1131.2765 1148.1898 1160.1735 1169.5019 1170.4646 1171.1352 1183.3446 1195.2546 1206.3215 1209.7460 1217.4145 1218.7903 1254.7586 1264.8521 1280.8150 1291.2316 1299.8189 1317.6295 1330.5536 1337.6175 1363.1061 1392.5021 1396.0335 1417.9641 1438.0284 1443.0216 1450.7698 1459.7601 1461.6807 1463.2071 1463.9931 1473.4260 1476.6570 1481.9990 1486.0321 1591.8231 1597.5996 1611.9738 1620.3594 2824.7809 2844.0026 2859.8660 2990.6106 2999.9292 3016.6673 3021.9008 3025.5897 3044.3373 3057.0678 3069.1569 3076.5924 3082.5135 3115.9798 3116.3787 3122.6598 3123.9546 3136.7911 3137.5965 3157.1048 3157.5495 3.3037 3.1392 4.5472 3.4408 3.3136 3.7269 3.9235 2.3690 1.3907 1.3034 2.6131 2.0904 3.3882 4.0959 2.7022 3.7536 2.0874 3.9762 2.9390 2.5578 4.0802 4.3041 4.2221 3.5868 3.7557 4.0148 4.5737 6.4501 4.9082 1.6349 3.0904 1.5501 2.6316 3.8543 2.8819 3.9234 2.4652 3.0443 1.4124 1.7460 3.0771 2.3495 1.8334 1.4479 1.7867 1.3156 1.3167 2.1914 2.3873 2.2370 2.1496 1.5723 3.9614 2.1589 1.3755 1.7972 1.6680 1.3576 1.4455 1.3610 1.0810 1.3521 1.7901 1.7945 1.4043 1.7171 1.7601 1.5374 1.9710 1.9374 2.3153 1.5561 1.4886 1.4216 1.4294 1.4034 1.4083 1.3815 7.3109 5.7592 1.1415 1.1475 2.3645 2.4736 1.1404 1.0501 2.1418 1.1596 1.0711 1.0507 2.4608 1.0581 6.1458 7.1470 6.9633 7.1414 1.0701 1.0573 1.0577 1.0627 1.0814 1.0722 1.0886 1.0719 1.0878 1.1022 1.0880 1.1010 1.1005 1.0854 1.0854 1.0894 1.0891 1.0941 1.0942 1.1003 1.1003 0.0023 0.0024 0.0107 0.0125 0.0303 0.0413 0.0526 0.0507 0.0404 0.0423 0.0929 0.0997 0.1996 0.2917 0.1939 0.2998 0.1697 0.4108 0.3364 0.2996 0.5469 0.6445 0.6486 0.6375 0.7394 0.8658 1.0453 1.5662 1.4556 0.5454 1.0449 0.5278 0.9241 1.3910 1.0738 1.5217 1.0012 1.2833 0.6373 0.7984 1.4696 1.1801 0.9536 0.7587 0.9457 0.7475 0.7493 1.2909 1.4673 1.3804 1.3458 0.9926 2.5817 1.4552 0.9587 1.2735 1.2249 1.0236 1.1228 1.0793 0.8711 1.0913 1.4466 1.4805 1.1820 1.4722 1.5176 1.3425 1.7250 1.7972 2.1824 1.5041 1.4623 1.4152 1.4622 1.4639 1.4846 1.5124 8.3525 6.6131 1.3522 1.3981 2.9009 3.0674 1.4317 1.3219 2.7018 1.4644 1.3701 1.3498 3.1844 1.3767 9.1753 10.7476 10.6606 11.0474 5.0307 5.0387 5.0967 5.5999 5.7338 5.7487 5.8571 5.7812 5.9400 6.0690 6.0381 6.1401 6.1611 6.2089 6.2105 6.2585 6.2624 6.3425 6.3467 6.4617 6.4633 0.1882 0.3004 0.5357 0.4954 0.5231 0.0494 0.1184 0.3465 0.4308 0.6756 0.1495 2.9867 0.6656 1.4953 4.5289 0.9752 3.2787 0.9905 2.4832 0.8185 4.2673 1.2187 1.9733 34.8803 0.1915 1.3996 8.4944 3.8689 2.9462 14.6762 7.1684 86.0534 23.1488 3.0239 10.9600 13.1222 0.9602 1.2958 0.5487 0.6612 0.3473 2.2144 1.3009 0.5987 3.8161 0.0045 0.0355 0.2069 1.9553 10.3598 42.9102 7.3809 10.5483 21.7559 1.6831 11.9140 5.8022 11.5506 0.9246 5.8565 0.2448 3.9084 6.5024 3.0464 8.1948 6.8795 2.3600 0.6945 9.7767 12.3265 3.7478 4.0924 10.6216 2.1890 0.9482 4.6592 2.5831 5.0998 0.0761 0.5419 3.2489 1.2532 9.7176 0.2275 11.0287 18.9012 35.6442 5.1339 13.1135 10.9110 10.4488 11.6354 2.1584 0.0245 0.0707 0.2975 54.1271 67.2125 272.7111 32.9806 17.5429 34.5088 34.5744 35.3447 37.0462 41.0255 8.8604 27.8597 51.8617 1.8982 5.5829 3.2179 3.9426 20.7419 46.5469 65.8384 15.8716 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.15 0.02 0.02 0.03 -0.03 0.01 0.05 -0.02 0.01 0.00 0.00 0.03 0.02 -0.02 -0.01 0.05 0.00 0.02 0.03 -0.02 -0.02 0.02 0.01 0.02 0.00 0.00 0.02 -0.01 -0.05 -0.04 0.08 0.00 0.03 0.04 -0.04 -0.05 0.02 0.03 0.02 -0.03 0.00 -0.08 0.08 0.02 0.03 0.02 -0.03 -0.08 0.05 0.03 0.03 -0.02 -0.01 0.07 -0.13 0.25 -0.03 -0.12 -0.16 0.00 0.03 -0.05 0.02 0.07 -0.02 0.00 -0.02 0.01 0.04 0.04 -0.04 0.07 0.02 0.00 0.01 0.07 -0.01 0.06 -0.02 -0.15 -0.04 0.11 -0.01 0.03 0.07 -0.05 -0.06 0.00 0.04 0.02 -0.05 0.01 -0.10 0.10 0.02 0.04 0.02 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