Gaussian 09 GINC-KIMIK2072 CBGUSER 000195490 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 403.1303609999998 0 1 AuxInfo=1/0/N:28,17,27,25,26,23,18,19,24,16,22,20,21,15,14,13,7,6,8,2,4,3,5,10,11,12,9,1/E:(12,13)(20,22)(21,23)(24,25)/CRV:3.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.2,19.1,21.1,23.1,26.1,28.4/rA:45P4OOO1O1OOO1OOOO1NN2CCCCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s1;s1;s1;;;;s13s15;s15;s13s17;s16;s2s4s15;s3s5s15;s6s8s18;s19;s7s19;s9s23;s14s24;s14s23;s26;s16;s17;s17;s18;s13;s25;s25;s27;s2;s3;s6;s7;s28;s28;s28;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24969.inp" -scrdir="/scratch/" chk=000195490.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195490 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 31 16 16 16 16 16 16 16 16 16 16 16 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 3 4 5 6 6 7 7 8 9 10 11 13 13 13 14 14 15 15 15 15 16 16 17 17 17 18 18 19 19 23 23 24 25 25 26 27 28 28 28 9 10 11 12 20 37 21 38 20 21 22 39 24 40 22 25 44 45 16 18 33 26 27 16 17 20 21 19 29 18 30 31 22 32 23 24 25 27 26 34 35 28 36 41 42 43 1.6249 1.6514 1.6516 1.4634 1.3743 0.9996 1.3709 1.0011 1.2029 1.2049 1.3734 0.9957 1.3663 0.9948 1.2087 1.464 0.9899 0.9898 1.4939 1.4874 1.035 1.3517 1.3571 1.5743 1.5478 1.5288 1.5315 1.5147 1.1366 1.5383 1.1102 1.1151 1.5305 1.129 1.4118 1.4061 1.5016 1.4062 1.4265 1.1184 1.1154 1.4916 1.1016 1.0988 1.0994 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 11 20 21 22 24 1 1 1 16 16 18 26 16 16 16 17 17 20 13 13 13 15 15 19 15 15 15 18 18 30 13 13 13 17 17 22 16 16 23 2 2 4 3 3 5 6 6 8 19 19 25 7 7 19 9 9 9 23 23 34 14 14 24 14 14 23 26 26 26 41 41 42 1 1 1 1 1 1 2 3 6 7 9 10 11 13 13 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 10 11 12 11 12 12 37 38 39 40 25 44 45 18 33 33 27 17 20 21 20 21 21 15 19 29 19 29 29 18 30 31 30 31 31 17 22 32 22 32 32 23 24 24 4 15 15 5 15 15 8 18 18 25 27 27 19 26 26 23 34 35 34 35 35 24 28 28 23 36 36 41 42 43 42 43 43 101.5847 102.2715 117.8752 99.1668 116.7105 116.3385 112.7776 112.9595 112.9942 113.9859 115.0583 117.3729 117.5307 110.3527 112.1174 111.3832 118.8729 106.2621 112.1593 111.6256 108.9233 108.7204 109.036 106.7605 116.2963 103.4576 113.0449 109.0196 107.6871 107.2815 111.6105 111.2605 111.0581 111.2371 104.4597 108.1105 113.0825 106.5081 111.7837 110.8007 106.4396 120.4635 122.7498 116.7694 120.5251 110.4345 129.0251 120.6848 111.3767 127.9346 119.8822 109.6883 130.3613 120.5585 119.3786 120.0431 115.7695 123.1151 121.1151 105.6557 108.3273 110.2484 110.7196 111.7382 110.0177 120.6805 118.0758 121.2436 123.1784 116.1949 120.6253 111.9658 111.7373 111.0592 109.1004 106.314 106.3678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 9 11 12 9 10 12 37 37 38 38 39 39 40 40 1 1 1 18 18 18 33 33 33 16 16 16 33 33 33 27 27 26 26 17 17 17 20 20 20 21 21 21 16 16 16 20 20 20 21 21 21 16 16 17 17 21 21 16 16 17 17 20 20 13 13 15 15 29 29 15 15 15 30 30 30 31 31 31 13 13 17 17 32 32 16 16 24 24 16 16 23 23 19 19 19 27 27 27 19 19 25 25 7 7 19 19 14 14 14 24 24 24 1 1 1 1 1 1 1 1 1 2 2 3 3 6 6 7 7 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 26 26 9 9 9 10 10 10 11 11 11 20 20 21 21 22 22 24 24 25 25 25 16 16 16 16 16 16 18 18 18 18 18 18 26 26 27 27 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 28 25 25 25 44 44 44 45 45 45 4 15 5 15 8 18 19 26 23 34 35 15 19 29 15 19 29 17 22 32 17 22 32 24 28 23 36 13 19 29 13 19 29 13 19 29 18 30 31 18 30 31 18 30 31 2 4 2 4 2 4 3 5 3 5 3 5 23 24 23 24 23 24 13 22 32 13 22 32 13 22 32 6 8 6 8 6 8 25 27 25 27 7 26 7 26 9 34 35 9 34 35 14 36 14 36 14 28 14 28 41 42 43 41 42 43 -51.8296 50.3522 179.306 -138.4161 116.9376 -8.8156 128.0468 -127.8736 -1.8637 -1.6491 179.6517 -2.5187 178.1514 -1.7651 -179.0643 -171.4043 8.8083 -169.5041 71.8175 -48.6167 11.6415 -115.5752 126.6041 136.4288 9.2122 -108.6085 -9.7333 114.5863 -128.8519 -134.939 -10.6194 105.9423 -0.3949 179.4694 0.3355 179.905 -8.94 120.1771 -120.0956 -127.8582 1.2589 120.9862 109.4378 -121.445 -1.7177 3.2197 125.0897 -118.6579 124.241 -113.889 2.3634 -117.0583 4.8118 121.0641 -87.5368 93.9056 155.1236 -23.434 36.6208 -141.9368 27.731 -151.5384 144.6293 -34.6401 -96.7408 83.9898 -146.5403 31.9007 89.4201 -92.1389 -31.0695 147.3715 3.7154 -121.3784 120.0778 -118.4994 116.4068 -2.1371 125.6076 0.5139 -118.03 -168.8208 14.2528 -46.5308 136.5428 74.5769 -102.3495 -3.8262 177.7901 177.6423 -0.7414 2.4018 -177.8062 -179.1033 0.6887 166.847 -76.0784 46.934 -14.78 102.2946 -134.693 0.2525 -179.2986 -178.1397 2.3091 179.65 -0.2098 -0.1264 -179.9862 117.7733 -119.4982 -0.9036 -62.3633 60.3652 178.9598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 109449 LenC2= 18030 LenP2D= 55884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.45D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00188 0.00192 0.00255 0.00279 0.00317 0.00383 0.00488 0.00694 0.00874 0.01097 0.01331 0.01471 0.01512 0.01687 0.01911 0.01942 0.02021 0.02038 0.02043 0.02079 0.02209 0.02262 0.02600 0.02729 0.03060 0.03681 0.03894 0.04193 0.04528 0.04889 0.05119 0.05317 0.05550 0.06212 0.06413 0.06420 0.06558 0.06659 0.07013 0.07081 0.07219 0.07405 0.07550 0.08050 0.09410 0.11335 0.11759 0.12383 0.12885 0.13663 0.14086 0.14920 0.15455 0.15729 0.15893 0.15961 0.15987 0.16005 0.16022 0.16035 0.16076 0.16300 0.17483 0.18249 0.20057 0.21459 0.21986 0.23119 0.23374 0.23833 0.24131 0.24503 0.24775 0.24909 0.25022 0.25103 0.25178 0.25447 0.25624 0.26440 0.26550 0.26909 0.27218 0.28197 0.29631 0.29652 0.30140 0.30652 0.31098 0.31610 0.32029 0.32132 0.32249 0.32566 0.33004 0.33041 0.33146 0.33402 0.33711 0.33791 0.34559 0.35340 0.36741 0.38318 0.40052 0.41566 0.42156 0.42247 0.43972 0.45496 0.45999 0.47506 0.47786 0.48477 0.48565 0.49343 0.49504 0.49777 0.49950 0.51128 0.51886 0.52186 0.53938 0.61214 0.72975 0.98218 1.01111 1.03214 RFO step: Lambda=-3.04578935D-08. 1 2 3 0.00131471 0.00000153 0.00000000 0.00000103 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 3.21100 3.24589 3.27997 2.98398 2.64587 1.88072 2.63911 1.88060 2.35772 2.36022 2.63823 1.88171 2.65603 1.86844 2.36181 2.81803 1.87078 1.87368 2.78711 2.79381 1.95079 2.57312 2.57894 3.13497 2.92455 2.88941 2.91243 2.88671 2.07983 2.96492 2.08028 2.08474 2.86655 2.08982 2.69478 2.68341 2.86598 2.67234 2.68965 2.08304 2.09507 2.86242 2.06211 2.09397 2.09644 2.07934 1.74873 1.86055 1.99120 1.71943 2.09207 2.01241 1.91621 1.91332 1.91389 1.94729 2.09758 2.00940 1.98947 1.87726 1.96693 1.91362 2.06647 1.80082 1.93978 1.96878 1.95328 1.90913 1.89185 1.84194 1.99266 1.90199 2.00820 1.81453 1.89435 1.78757 1.95495 1.89864 1.98136 1.91442 1.92171 1.82671 1.93524 1.94336 1.94972 1.91391 1.89488 2.11811 2.13270 2.03225 2.13735 1.93333 2.21220 2.12319 1.98410 2.17585 2.14564 1.93801 2.19910 2.10232 2.07837 2.10248 2.05589 2.10951 2.11773 1.88139 1.89307 1.89676 1.95206 1.94234 1.89687 2.11352 2.05826 2.11140 2.15794 2.03500 2.09023 1.95784 1.96167 1.89041 1.88831 1.88506 1.87749 -0.80463 0.97838 -3.06296 3.05437 1.15736 -1.03750 1.70512 -2.77375 -0.52429 -0.02005 3.09669 -0.07546 3.07596 -0.02044 3.09110 2.97006 -0.18274 -2.95782 1.20867 -0.85068 -0.34878 -2.57142 1.59078 1.76247 -0.46018 -2.58116 0.66915 2.77405 -1.39731 -1.47525 0.62965 2.74148 0.00906 -3.13739 -0.00672 3.13777 -0.10039 2.11283 -2.10123 -2.19656 0.01666 2.08578 1.95771 -2.11225 -0.04314 0.47468 2.60389 -1.55092 2.56156 -1.59242 0.53595 -1.62476 0.50445 2.63282 -1.47357 1.64185 2.80641 -0.36135 0.69948 -2.46828 0.45185 -2.67958 2.44523 -0.68619 -1.70386 1.44790 -2.38980 0.76983 1.75933 -1.36422 -0.26461 2.89502 -0.71223 -2.80748 1.37413 -2.82333 1.36460 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0.00014 0.00008 0.00016 0.00004 0.00012 0.00018 -0.00001 0.00023 0.00005 0.00009 0.00010 0.00003 0.00005 0.00111 0.00111 0.00117 0.00130 0.00130 0.00136 -0.00010 -0.00013 -0.00028 -0.00031 -0.00008 -0.00005 -0.00010 -0.00006 0.00030 0.00029 0.00028 0.00027 0.00025 0.00025 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00000 -0.00006 -0.00001 -0.00002 0.00004 0.00007 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00008 -0.00001 -0.00005 0.00003 -0.00012 0.00000 0.00004 0.00001 0.00004 0.00000 0.00008 -0.00001 -0.00001 -0.00005 0.00001 0.00005 -0.00002 -0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00010 -0.00007 0.00008 0.00002 0.00001 0.00002 -0.00007 0.00001 0.00004 0.00004 0.00004 0.00002 0.00007 0.00008 0.00000 0.00003 0.00001 0.00005 -0.00006 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00006 0.00001 -0.00002 -0.00001 -0.00002 0.00008 -0.00003 0.00003 0.00006 -0.00006 -0.00004 0.00004 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0.00009 0.00014 0.00004 0.00008 -0.00003 0.00007 -0.00004 0.00009 -0.00002 -0.00009 -0.00005 -0.00011 -0.00007 0.00037 0.00040 0.00042 0.00048 0.00052 0.00054 0.00013 -0.00014 0.00001 -0.00026 0.00011 -0.00005 0.00007 -0.00009 -0.00001 -0.00003 -0.00003 0.00014 0.00013 0.00012 0.00003 0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00008 -0.00001 -0.00004 0.00004 0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00000 0.00000 -0.00004 -0.00014 -0.00002 -0.00006 0.00004 -0.00003 0.00003 0.00005 -0.00003 0.00006 0.00001 0.00012 -0.00001 -0.00001 -0.00004 0.00001 0.00006 -0.00003 -0.00002 -0.00005 0.00006 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00009 0.00010 -0.00012 -0.00016 0.00006 0.00004 0.00007 0.00007 -0.00005 0.00002 -0.00002 -0.00008 0.00008 0.00003 0.00012 0.00014 0.00000 0.00001 -0.00008 0.00015 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00005 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00004 0.00008 -0.00005 -0.00007 0.00002 -0.00003 0.00003 0.00000 0.00005 -0.00009 0.00004 0.00001 0.00006 -0.00007 0.00000 -0.00004 0.00004 -0.00002 0.00001 0.00001 0.00007 -0.00005 -0.00002 -0.00002 -0.00002 -0.00003 0.00013 -0.00011 0.00005 0.00002 0.00003 -0.00005 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00099 0.00088 0.00092 -0.00123 -0.00132 -0.00128 -0.00037 -0.00030 -0.00032 -0.00003 0.00003 -0.00010 -0.00009 0.00001 0.00000 -0.00032 -0.00038 -0.00010 -0.00023 -0.00027 -0.00016 -0.00020 -0.00018 0.00012 0.00007 0.00009 0.00011 0.00006 0.00016 -0.00015 -0.00020 -0.00009 0.00009 0.00020 -0.00009 0.00021 0.00013 0.00013 0.00013 0.00021 0.00021 0.00022 0.00019 0.00020 0.00020 -0.00009 -0.00010 -0.00004 -0.00020 -0.00021 -0.00016 -0.00027 -0.00027 -0.00022 -0.00010 -0.00004 -0.00004 0.00003 0.00002 0.00008 -0.00046 -0.00045 -0.00037 -0.00036 -0.00044 -0.00043 0.00000 -0.00008 -0.00001 -0.00009 -0.00002 -0.00010 0.00000 -0.00001 0.00005 0.00001 0.00000 0.00005 -0.00004 -0.00005 0.00000 0.00025 0.00023 0.00022 0.00020 0.00012 0.00010 0.00025 -0.00005 0.00033 0.00003 0.00000 0.00005 -0.00008 -0.00003 0.00148 0.00151 0.00159 0.00179 0.00182 0.00190 0.00003 -0.00027 -0.00027 -0.00057 0.00003 -0.00010 -0.00003 -0.00015 0.00029 0.00026 0.00025 0.00041 0.00038 0.00037 3.21103 3.24592 3.27998 2.98399 2.64590 1.88071 2.63903 1.88059 2.35768 2.36026 2.63829 1.88171 2.65601 1.86844 2.36179 2.81809 1.87079 1.87368 2.78707 2.79367 1.95076 2.57305 2.57898 3.13494 2.92458 2.88946 2.91240 2.88677 2.07984 2.96504 2.08027 2.08474 2.86651 2.08983 2.69483 2.68338 2.86596 2.67229 2.68971 2.08300 2.09509 2.86242 2.06211 2.09397 2.09644 2.07934 1.74882 1.86065 1.99108 1.71928 2.09213 2.01244 1.91628 1.91339 1.91384 1.94730 2.09756 2.00931 1.98954 1.87729 1.96705 1.91376 2.06647 1.80082 1.93969 1.96893 1.95325 1.90912 1.89182 1.84193 1.99264 1.90199 2.00824 1.81451 1.89434 1.78753 1.95496 1.89863 1.98137 1.91440 1.92176 1.82669 1.93528 1.94344 1.94967 1.91384 1.89490 2.11808 2.13273 2.03224 2.13740 1.93324 2.21224 2.12320 1.98416 2.17578 2.14564 1.93797 2.19914 2.10230 2.07838 2.10249 2.05596 2.10946 2.11771 1.88137 1.89304 1.89673 1.95219 1.94223 1.89692 2.11353 2.05829 2.11135 2.15793 2.03497 2.09028 1.95784 1.96165 1.89042 1.88829 1.88508 1.87748 -0.80364 0.97926 -3.06204 3.05314 1.15604 -1.03878 1.70476 -2.77406 -0.52461 -0.02008 3.09672 -0.07556 3.07587 -0.02043 3.09109 2.96974 -0.18312 -2.95792 1.20844 -0.85095 -0.34894 -2.57163 1.59060 1.76258 -0.46011 -2.58106 0.66926 2.77411 -1.39715 -1.47539 0.62945 2.74138 0.00914 -3.13719 -0.00681 3.13798 -0.10027 2.11296 -2.10110 -2.19635 0.01688 2.08600 1.95790 -2.11206 -0.04293 0.47459 2.60380 -1.55097 2.56136 -1.59262 0.53580 -1.62503 0.50418 2.63260 -1.47367 1.64182 2.80638 -0.36132 0.69950 -2.46820 0.45139 -2.68003 2.44486 -0.68655 -1.70430 1.44748 -2.38980 0.76975 1.75932 -1.36432 -0.26462 2.89493 -0.71223 -2.80749 1.37418 -2.82333 1.36460 -0.73692 1.30191 -0.79335 -2.89487 2.76221 -0.41058 -1.49071 1.61969 0.62186 -2.55093 0.02397 -3.11169 -3.13459 0.01294 -0.03925 3.11366 3.11947 -0.01081 -3.11227 -1.03274 1.09271 0.02331 2.10284 -2.05490 -0.00459 3.13371 -3.14025 -0.00194 -3.13017 0.01631 -0.00024 -3.13695 2.07644 -2.07430 -0.00249 -1.06989 1.06256 3.13437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.008737 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.370774e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 3 4 5 6 6 7 7 8 9 10 11 13 13 13 14 14 15 15 15 15 16 16 17 17 17 18 18 19 19 23 23 24 25 25 26 27 28 28 28 9 10 11 12 20 37 21 38 20 21 22 39 24 40 22 25 44 45 16 18 33 26 27 16 17 20 21 19 29 18 30 31 22 32 23 24 25 27 26 34 35 28 36 41 42 43 1.6992 1.7177 1.7357 1.5791 1.4001 0.9952 1.3966 0.9952 1.2476 1.249 1.3961 0.9958 1.4055 0.9887 1.2498 1.4912 0.99 0.9915 1.4749 1.4784 1.0323 1.3616 1.3647 1.659 1.5476 1.529 1.5412 1.5276 1.1006 1.569 1.1008 1.1032 1.5169 1.1059 1.426 1.42 1.5166 1.4141 1.4233 1.1023 1.1087 1.5147 1.0912 1.1081 1.1094 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 11 20 21 22 24 1 1 1 16 16 18 26 16 16 16 17 17 20 13 13 13 15 15 19 15 15 15 18 18 30 13 13 13 17 17 22 16 16 23 2 2 4 3 3 5 6 6 8 19 19 25 7 7 19 9 9 9 23 23 34 14 14 24 14 14 23 26 26 26 41 41 42 1 1 1 1 1 1 2 3 6 7 9 10 11 13 13 13 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 10 11 12 11 12 12 37 38 39 40 25 44 45 18 33 33 27 17 20 21 20 21 21 15 19 29 19 29 29 18 30 31 30 31 31 17 22 32 22 32 32 23 24 24 4 15 15 5 15 15 8 18 18 25 27 27 19 26 26 23 34 35 34 35 35 24 28 28 23 36 36 41 42 43 42 43 43 100.1947 106.6014 114.0874 98.5161 119.8669 115.3024 109.7908 109.625 109.6577 111.5712 120.1822 115.13 113.988 107.5593 112.6969 109.6424 118.4 103.1791 111.141 112.8029 111.9149 109.3851 108.3949 105.5354 114.1708 108.9761 115.0611 103.9648 108.5382 102.4201 112.0102 108.7842 113.5235 109.6883 110.106 104.663 110.8811 111.3466 111.7105 109.6588 108.5685 121.3587 122.1947 116.4391 122.4613 110.7715 126.7498 121.6496 113.6808 124.667 122.9363 111.0396 125.999 120.4539 119.0817 120.4634 117.7937 120.8659 121.3371 107.7957 108.4647 108.6763 111.845 111.2881 108.6827 121.0955 117.9298 120.9741 123.6411 116.597 119.7616 112.1757 112.3951 108.3123 108.1922 108.0059 107.572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 12 9 11 12 9 10 12 37 37 38 38 39 39 40 40 1 1 1 18 18 18 33 33 33 16 16 16 33 33 33 27 27 26 26 17 17 17 20 20 20 21 21 21 16 16 16 20 20 20 21 21 21 16 16 17 17 21 21 16 16 17 17 20 20 13 13 15 15 29 29 15 15 15 30 30 30 31 31 31 13 13 17 17 32 32 16 16 24 24 16 16 23 23 19 19 19 27 27 27 19 19 25 25 7 7 19 19 14 14 14 24 24 1 1 1 1 1 1 1 1 1 2 2 3 3 6 6 7 7 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 26 9 9 9 10 10 10 11 11 11 20 20 21 21 22 22 24 24 25 25 25 16 16 16 16 16 16 18 18 18 18 18 18 26 26 27 27 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 28 25 25 25 44 44 44 45 45 45 4 15 5 15 8 18 19 26 23 34 35 15 19 29 15 19 29 17 22 32 17 22 32 24 28 23 36 13 19 29 13 19 29 13 19 29 18 30 31 18 30 31 18 30 31 2 4 2 4 2 4 3 5 3 5 3 5 23 24 23 24 23 24 13 22 32 13 22 32 13 22 32 6 8 6 8 6 8 25 27 25 27 7 26 7 26 9 34 35 9 34 35 14 36 14 36 14 28 14 28 41 42 43 41 42 -46.102 56.0569 -175.4946 175.0024 66.3117 -59.4444 97.6964 -158.9244 -30.0393 -1.1488 177.4274 -4.3234 176.2394 -1.1713 177.1069 170.1721 -10.4703 -169.4706 69.2518 -48.7405 -19.9834 -147.3316 91.1452 100.982 -26.3663 -147.8895 38.3396 158.9412 -80.06 -84.5253 36.0763 157.0751 0.519 -179.7594 -0.3849 179.7811 -5.752 121.0564 -120.3919 -125.8536 0.9548 119.5065 112.1683 -121.0232 -2.4715 27.1972 149.1921 -88.8613 146.7665 -91.2387 30.708 -93.0918 28.9031 150.8497 -84.4294 94.0712 160.7957 -20.7036 40.0772 -141.4221 25.889 -153.5285 140.1015 -39.316 -97.6238 82.9587 -136.9254 44.1081 100.8022 -78.1643 -15.1609 165.8726 -40.8077 -160.8567 78.7319 -161.7652 78.1859 -42.2255 74.5962 -45.4528 -165.8642 158.2485 -23.5378 -85.4238 92.79 35.6233 -146.163 1.3592 -178.2836 -179.6175 0.7397 -2.2487 178.3969 178.7369 -0.6175 -178.4048 -59.2582 62.5166 1.2331 120.3796 -117.8456 -0.2649 179.5642 -179.9076 -0.0786 -179.347 0.9399 -0.0123 -179.7254 118.9547 -118.8636 -0.1568 -61.3234 60.8583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.1303609999998 AuxInfo=1/0/N:28,17,27,25,26,23,18,19,24,16,22,20,21,15,14,13,7,6,8,2,4,3,5,10,11,12,9,1/E:(12,13)(20,22)(21,23)(24,25)/CRV:3.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.2,19.1,21.1,23.1,26.1,28.4/rA:45P4OOO1O1OOO1OOOO1NN2CCCCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s1;s1;s1;;;;s13s15;s15;s13s17;s16;s2s4s15;s3s5s15;s6s8s18;s19;s7s19;s9s23;s14s24;s14s23;s26;s16;s17;s17;s18;s13;s25;s25;s27;s2;s3;s6;s7;s28;s28;s28;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.131650 0.000000 4.319997 2.977008 0.000000 7.059306 2.239458 4.443706 0.000000 6.419838 3.361979 2.239875 4.152576 0.000000 9.863458 5.986841 6.357211 4.287221 5.562101 0.000000 7.411720 4.658316 5.435513 3.486849 5.965855 3.734146 0.000000 9.234660 6.232484 6.478664 4.741180 6.454495 2.236334 2.343463 0.000000 1.624898 4.171509 4.011373 5.836917 6.055402 8.718438 5.976967 7.959720 0.000000 1.651428 4.445649 3.672490 6.602546 5.469315 9.644441 7.684819 9.394552 2.538749 0.000000 1.651563 5.606859 3.905489 7.377935 6.100106 9.513479 7.324614 8.844837 2.551221 2.514734 0.000000 1.463389 6.390988 5.774034 8.316373 7.843962 11.244058 8.590669 10.508170 2.646757 2.653532 2.648353 0.000000 6.671474 4.560829 3.795782 4.174968 4.370467 3.695070 2.643792 2.943968 5.656329 6.792933 6.074737 8.023845 0.000000 5.588253 4.717147 6.012428 4.795007 7.378626 7.258283 3.676393 5.992574 3.975726 6.279494 6.167314 6.302686 5.190739 0.000000 5.944750 2.386010 2.399021 2.469817 2.462907 4.147421 3.530279 4.428637 5.010069 5.525204 5.756326 7.368787 2.463026 5.204586 0.000000 5.407333 3.224185 2.698737 3.388067 3.691360 4.513815 2.820270 3.999905 4.347885 5.432463 5.046878 6.784400 1.493906 4.357151 1.574276 0.000000 7.443215 3.677826 3.636052 2.877495 2.902888 2.783059 3.588701 3.621697 6.504946 7.022799 7.113621 8.876119 2.449699 6.200107 1.547787 2.497731 0.000000 7.794906 4.768914 4.323130 3.889583 4.101397 2.375912 3.024155 2.489879 6.794693 7.670099 7.263946 9.196875 1.487400 6.135004 2.485240 2.447397 1.538251 0.000000 5.079312 3.173757 3.609024 3.309942 4.837590 5.205843 2.348207 4.304073 3.692948 5.362008 5.075989 6.305349 2.555562 2.843058 2.576712 1.514678 3.604972 3.552203 0.000000 6.057695 1.374336 3.248250 1.202910 3.222018 4.622818 3.630724 4.960174 4.957874 5.550712 6.279904 7.380465 3.633442 4.696069 1.528772 2.575079 2.503502 3.590513 2.744089 0.000000 5.552742 2.655603 1.370913 3.586036 1.204891 5.284711 5.013055 5.783676 5.020661 4.824947 5.249121 7.003128 3.468521 6.247147 1.531462 2.569198 2.502512 3.525734 3.674442 2.491942 0.000000 8.913704 5.580897 5.713953 4.134035 5.404935 1.373373 2.668699 1.208700 7.739592 8.879360 8.501032 10.263387 2.517910 6.267587 3.602217 3.518782 2.540885 1.530518 4.160723 4.264150 4.863229 0.000000 3.870786 3.146024 3.640648 4.011163 5.279053 6.572674 3.626569 5.699454 2.363162 4.319191 4.172490 5.000820 3.789323 2.430641 3.412808 2.540784 4.727972 4.861579 1.411763 3.323454 4.103958 5.566048 0.000000 6.251954 4.029092 4.949374 3.432879 5.893528 4.912577 1.366276 3.672411 4.743520 6.633440 6.339119 7.356702 3.021550 2.414436 3.462087 2.564271 4.076722 3.797213 1.406057 3.355696 4.807777 3.861358 2.399621 0.000000 2.607424 3.087475 2.769571 4.647398 4.754297 7.326026 4.878028 6.715634 1.463999 2.891887 2.893295 3.929766 4.321236 3.787500 3.560804 2.944429 5.048806 5.378044 2.530500 3.674833 3.651376 6.386594 1.501592 3.791992 0.000000 6.453950 4.727511 6.004627 4.233408 7.092767 6.098270 2.455821 4.735458 4.847105 7.014061 6.796438 7.341841 4.412077 1.351674 4.722135 3.873049 5.430665 5.206158 2.466730 4.313310 5.993644 5.111275 2.779376 1.426474 4.279189 0.000000 4.249988 3.998282 4.983689 4.680039 6.579356 7.443896 4.101004 6.374646 2.629477 4.935816 4.882458 5.048068 4.926743 1.357126 4.658213 3.825925 5.895587 5.979438 2.432773 4.262889 5.433220 6.438953 1.406224 2.735127 2.519240 2.332456 0.000000 7.890404 5.950806 7.400017 5.033462 8.299034 6.371902 2.949469 4.861327 6.277561 8.478736 8.246523 8.697140 5.363709 2.439188 5.874610 5.106864 6.315574 5.963833 3.835537 5.394108 7.256928 5.489302 4.270827 2.543008 5.769974 1.491596 3.689310 0.000000 4.683267 3.617653 2.128094 4.318936 3.665122 5.448774 3.829643 4.918653 3.878737 4.766270 4.081363 6.081466 2.076980 4.807195 2.221790 1.136569 3.258673 3.191209 2.152234 3.329068 2.533526 4.440958 2.651501 3.405220 2.531058 4.569119 4.022282 5.899202 0.000000 7.871751 4.208385 3.730500 3.669252 2.424731 3.225633 4.678844 4.436625 7.119414 7.287943 7.440042 9.328503 3.198077 7.226768 2.212256 3.300173 1.110250 2.196856 4.562033 3.221865 2.485799 3.267876 5.576805 5.156756 5.662451 6.515311 6.817647 7.425352 3.801550 0.000000 8.113917 3.785450 4.478932 2.370327 3.539502 2.368684 3.598584 3.586109 7.065621 7.647855 7.956919 9.514084 3.251406 6.300636 2.211503 3.255252 1.115092 2.202794 4.025705 2.482024 3.272717 2.539052 5.161463 4.211123 5.650859 5.445686 6.166212 6.150254 4.168774 1.759078 0.000000 8.350565 5.630633 4.690811 4.902097 4.300962 2.729187 4.046670 3.062491 7.503327 8.197570 7.629034 9.766966 2.107426 7.146938 3.258302 3.233284 2.207763 1.128970 4.497494 4.527882 3.927212 2.143611 5.742227 4.831540 6.090375 6.241545 6.925563 6.987288 3.692309 2.338503 2.952143 0.000000 7.017817 5.139465 4.657495 4.560215 5.366842 3.856863 2.117887 2.479972 5.875773 7.338222 6.466879 8.285365 1.035015 4.820680 3.278764 2.113606 3.247519 2.099099 2.592089 4.195849 4.419324 2.513792 3.864476 2.634011 4.667373 3.917137 4.781965 4.703277 2.726167 4.095200 3.841805 2.729524 0.000000 2.930514 2.251429 2.345468 4.174756 4.083101 7.255182 5.209505 6.977289 2.103276 2.562949 3.408218 4.271323 4.636702 4.348960 3.246659 3.161773 4.794173 5.437557 2.966246 3.141119 3.105431 6.490818 2.166532 4.222032 1.118385 4.779365 3.144055 6.240146 2.881998 5.302145 5.315180 6.159948 5.142990 0.000000 2.769089 3.696970 2.345076 5.142231 4.514413 7.224154 5.042044 6.596903 2.125523 3.104368 2.374880 4.161312 3.915865 4.524160 3.523509 2.723675 4.902106 5.066128 2.785889 4.078242 3.422133 6.227269 2.177080 4.135735 1.115445 4.839747 3.344740 6.313466 1.920640 5.404121 5.685959 5.607472 4.344761 1.830045 0.000000 3.750178 4.508208 5.435691 5.507571 7.167427 8.507385 5.202388 7.472062 2.239863 4.582753 4.666456 4.288934 5.896539 2.091710 5.484087 4.721441 6.821641 6.983682 3.437994 5.036587 6.055327 7.516222 2.183883 3.836318 2.742225 3.308870 1.101620 4.530876 4.741300 7.683653 7.115324 7.896783 5.797506 3.337295 3.641162 0.000000 5.509249 0.999623 3.924561 2.375252 4.199795 6.518746 5.090120 6.781726 4.506635 4.804965 6.221998 6.632361 5.396479 4.740657 3.287832 4.083729 4.445374 5.556757 3.768916 1.987915 3.616835 6.197202 3.598228 4.404092 3.663058 4.852973 4.136407 5.964992 4.538128 4.999715 4.349976 6.475030 5.880710 2.823974 4.446180 4.537929 0.000000 4.350772 3.631816 1.001147 5.263244 2.379452 7.160728 6.434457 7.401539 4.404725 3.464605 3.862414 5.745200 4.688081 6.872657 3.300342 3.680934 4.412331 5.151252 4.580514 4.075504 1.988078 6.588861 4.473969 5.936830 3.383824 6.952734 5.763982 8.367131 3.008647 4.305101 5.252297 5.383244 5.575579 2.876897 2.907067 6.086662 4.502643 0.000000 10.656597 6.707528 7.291348 4.823372 6.512341 0.995686 4.059879 2.368365 9.437047 10.486894 10.356897 12.007654 4.480747 7.611110 5.023831 5.320459 3.728327 3.278279 5.836589 5.333446 6.227054 1.986429 7.210228 5.329617 8.084589 6.374746 7.953767 6.418234 6.300961 4.194834 3.178141 3.622346 4.465951 8.042363 8.041419 9.034128 7.147514 8.116923 0.000000 8.211154 5.500355 6.428434 4.137424 6.911225 3.992952 0.994774 2.347678 6.723275 8.562813 8.166641 9.320915 3.492593 3.910481 4.489764 3.806062 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.1303609999998 AuxInfo=1/0/N:28,17,27,25,26,23,18,19,24,16,22,20,21,15,14,13,7,6,8,2,4,3,5,10,11,12,9,1/E:(12,13)(20,22)(21,23)(24,25)/CRV:3.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.2,19.1,21.1,23.1,26.1,28.4/rA:45P4OOO1O1OOO1OOOO1NN2CCCCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s1;s1;s1;;;;s13s15;s15;s13s17;s16;s2s4s15;s3s5s15;s6s8s18;s19;s7s19;s9s23;s14s24;s14s23;s26;s16;s17;s17;s18;s13;s25;s25;s27;s2;s3;s6;s7;s28;s28;s28;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.794724 0.000000 4.934903 3.030678 0.000000 7.688622 2.322114 4.538513 0.000000 7.186464 3.419730 2.311023 4.137958 0.000000 10.094495 6.929399 6.008883 5.931127 5.177908 0.000000 7.689565 4.454289 5.531961 3.148481 5.895246 5.320514 0.000000 9.673816 6.667457 6.385866 5.341545 6.100648 2.325613 3.630013 0.000000 1.699190 4.585855 4.372454 6.256754 6.508985 9.133146 6.128900 8.463648 0.000000 1.717653 5.220550 3.891545 7.320151 6.039105 9.554700 7.857351 9.512322 2.621209 0.000000 1.735687 6.729919 5.242762 8.401315 7.549606 9.760066 7.917964 9.383311 2.754113 2.616473 0.000000 1.579053 6.875695 6.384989 8.811427 8.570413 11.630062 8.867410 11.112486 2.751503 2.853959 2.801567 0.000000 6.842488 4.559743 3.912557 4.153544 4.479792 3.664260 2.770306 2.844181 5.684748 6.688660 6.638585 8.300401 0.000000 5.714893 4.728957 6.191748 4.866234 7.500978 8.625005 3.706361 7.103554 4.053966 6.516249 6.369914 6.365561 5.186031 0.000000 6.462392 2.411783 2.460607 2.485417 2.474876 4.571178 3.461361 4.500572 5.314148 5.877474 6.801551 7.854606 2.497604 5.293216 0.000000 5.676962 3.255678 2.826759 3.445582 3.819031 4.782119 2.890119 4.183750 4.455907 5.460160 5.760952 7.106087 1.474875 4.392726 1.658953 0.000000 7.883789 3.755236 3.670710 2.918190 2.917677 3.204977 3.481389 3.363092 6.739288 7.302396 8.041142 9.317020 2.412826 6.253684 1.547607 2.513550 0.000000 7.807107 4.821786 3.979873 4.209749 3.795225 2.402226 3.598677 2.468142 6.760073 7.363789 7.628494 9.312978 1.478421 6.436143 2.429245 2.382574 1.568970 0.000000 5.289224 3.233753 3.772038 3.426968 4.982966 6.031852 2.419324 4.952702 3.778950 5.464081 5.593006 6.529278 2.520670 2.865425 2.689335 1.527583 3.661464 3.704113 0.000000 6.660863 1.400136 3.303537 1.247650 3.204729 5.741843 3.420326 5.392144 5.344595 6.169431 7.339497 7.864343 3.635262 4.768923 1.529009 2.630528 2.549373 3.745219 2.857881 0.000000 6.182636 2.689293 1.396556 3.612723 1.248977 5.108612 4.981747 5.607411 5.381896 5.222042 6.530068 7.601108 3.548316 6.353735 1.541190 2.666309 2.520654 3.231931 3.793291 2.490058 0.000000 9.197224 6.121770 5.486431 5.058251 5.043390 1.396089 3.988552 1.249814 8.105843 8.838699 8.915841 10.693136 2.466869 7.300639 3.789600 3.711760 2.554113 1.516914 4.807236 4.900058 4.662810 0.000000 4.037822 3.439912 3.910176 4.332734 5.582473 7.308102 3.700879 6.319163 2.430290 4.470584 4.544522 5.167297 3.734240 2.449600 3.641719 2.575699 4.877143 4.930925 1.426014 3.631427 4.355617 6.130813 0.000000 6.454213 3.889061 5.049505 3.294600 5.894458 6.251741 1.405511 4.747395 4.837998 6.775144 6.803437 7.548816 3.045231 2.425216 3.447159 2.580962 4.039399 4.173487 1.420000 3.258371 4.814145 4.925032 2.419320 0.000000 2.767467 3.687628 3.195677 5.169112 5.285964 7.644089 4.973125 7.045033 1.491238 3.012669 3.271986 4.124776 4.237308 3.822099 3.924906 2.989805 5.298661 5.271153 2.554591 4.186593 4.092545 6.632784 1.516610 3.826494 0.000000 6.617328 4.588720 6.117528 4.112038 7.097433 7.625634 2.460457 5.969505 4.935315 7.208594 7.120819 7.462847 4.423900 1.361635 4.719119 3.890510 5.404135 5.594145 2.478791 4.234478 6.007491 6.279277 2.795848 1.423300 4.311317 0.000000 4.369951 4.203679 5.225787 4.937072 6.829210 8.470021 4.151267 7.228177 2.696968 5.166286 5.072804 5.123761 4.887179 1.364716 4.835525 3.861342 6.016260 6.142591 2.448197 4.495846 5.636968 7.217274 1.414143 2.745896 2.544521 2.341826 0.000000 8.069300 5.714696 7.487826 4.749767 8.217085 8.221203 2.925453 6.332829 6.388285 8.705037 8.570271 8.818350 5.414373 2.465878 5.816985 5.137275 6.236342 6.468058 3.867762 5.210803 7.215306 6.872832 4.310456 2.557197 5.825452 1.514726 3.720864 0.000000 4.922922 3.553970 2.194026 4.300643 3.736903 5.211661 3.942149 4.915411 3.947262 4.597428 4.871292 6.431755 2.107666 4.860551 2.201066 1.100600 3.197872 2.884709 2.147998 3.287184 2.546958 4.301873 2.642171 3.450108 2.464837 4.620429 4.046995 5.980854 0.000000 8.499721 4.164679 3.892332 3.437931 2.467951 3.174315 4.528195 3.976376 7.473689 7.723282 8.679578 9.941228 3.388725 7.250706 2.209955 3.456974 1.100837 2.247717 4.668272 3.085706 2.581993 3.004110 5.793472 5.097719 6.054817 6.434116 6.962061 7.240961 3.951891 0.000000 8.452762 3.960228 4.560928 2.454414 3.810710 3.503269 2.892298 3.135243 7.154078 8.012098 8.693772 9.817845 2.773809 6.011799 2.170636 2.972571 1.103199 2.201135 3.745409 2.583347 3.418468 2.696322 5.065309 3.721482 5.764533 4.999661 6.016526 5.602471 3.883289 1.806610 0.000000 7.682053 5.179761 3.662241 4.962354 3.501801 2.488848 4.617713 3.265178 6.849707 7.081555 7.377816 9.235383 2.144526 7.133710 2.814997 2.819244 2.202746 1.105886 4.299375 4.297471 3.073328 2.142987 5.340052 5.017291 5.372380 6.430463 6.658241 7.421496 2.909531 2.492548 3.099989 0.000000 7.402885 4.926701 4.798706 4.115508 5.259503 3.882006 2.012540 2.418517 6.103208 7.415472 7.246322 8.783966 1.032312 4.873257 3.067992 2.101399 2.812027 2.068199 2.591192 3.885712 4.349819 2.514955 3.919596 2.601004 4.733679 3.919009 4.846373 4.695452 2.940603 3.855851 2.764393 2.968964 0.000000 3.069780 2.985045 2.299627 4.779166 4.393756 7.430036 5.214029 7.116542 2.116621 2.688261 3.757520 4.446706 4.323154 4.484416 3.419116 2.941247 4.895420 5.087265 2.879613 3.664307 3.275179 6.546429 2.181574 4.205850 1.102295 4.846056 3.283793 6.338667 2.352957 5.500141 5.462795 5.095485 4.947767 0.000000 2.918678 4.489886 3.290142 5.793987 5.457979 7.316797 5.217113 6.788122 2.124089 3.173042 2.784436 4.403822 3.976855 4.470482 4.175926 2.998544 5.378740 5.039048 2.895815 4.782844 4.274597 6.351630 2.179482 4.209678 1.108664 4.838146 3.267732 6.329266 2.228892 6.134297 5.948991 5.002438 4.566943 1.796418 0.000000 3.808463 4.793820 5.698035 5.829326 7.471395 9.440913 5.242135 8.267456 2.273676 4.847099 4.688289 4.288037 5.832553 2.094444 5.683045 4.744750 6.960214 7.083455 3.439238 5.320921 6.293730 8.216134 2.173150 3.836879 2.748396 3.313397 1.091223 4.560152 4.746210 7.860905 7.026752 7.508392 5.865981 3.520760 3.498191 0.000000 6.214674 0.995232 3.987349 2.409646 4.249852 7.698715 4.777194 7.308055 4.953224 5.747761 7.316796 7.120419 5.348326 4.691963 3.284979 4.079105 4.496569 5.648576 3.782483 1.973444 3.645582 6.860814 3.875708 4.179095 4.277354 4.617260 4.331998 5.595700 4.457607 4.888713 4.511878 6.092467 5.583458 3.667899 5.195249 4.851967 0.000000 5.118680 3.651643 0.995169 5.303250 2.390667 6.565208 6.512754 7.190308 4.852527 3.798543 5.436405 6.511915 4.817701 7.070067 3.321540 3.810022 4.407876 4.737496 4.748880 4.079699 1.968324 6.208015 4.771134 6.032818 3.869939 7.066817 6.041244 8.445212 3.116023 4.426849 5.348064 4.260473 5.738825 2.903185 3.928198 6.404836 4.540600 0.000000 10.995966 7.777020 6.993713 6.585408 6.117098 0.995758 5.779277 2.413244 9.995941 10.511809 10.625256 12.523584 4.405250 9.234194 5.453173 5.616846 4.029588 3.273259 6.768620 6.531225 6.072931 1.968732 8.087032 6.836312 8.512405 8.158586 9.184323 8.607703 6.107257 3.999174 4.131542 3.454885 4.446310 8.350081 8.176043 10.183288 8.500066 7.560047 0.000000 8.443288 5.046551 6.439661 3.468599 6.680310 5.908569 0.988736 4.065103 6.827872 8.684152 8.739307 9.533557 3.713389 3.878471 4.295868 3.864587 4.213774 4.433289 3.257322 4.022076 5.830795 4.611139 4.408832 1.993718 5.778690 2.524852 4.603012 2.436761 4.917692 5.192575 3.438399 5.493450 2.871934 6.044933 6.090400 5.671152 5.206197 7.412164 6.247520 0.000000 8.629605 6.473796 7.955192 5.355570 8.657959 7.990315 2.941687 5.920551 6.987277 9.303100 8.932195 9.442869 5.364916 3.210013 6.200984 5.380358 6.416997 6.432643 4.249093 5.813491 7.655435 6.627666 4.842747 2.906045 6.337430 2.188445 4.383156 1.108082 6.242285 7.450431 5.756053 7.412319 4.517043 6.919558 6.674680 5.247009 6.466699 8.938349 8.277827 2.366858 0.000000 8.684830 5.549415 7.617795 4.252750 8.052648 8.121707 2.950698 6.318330 6.986436 9.157101 9.287472 9.461371 5.647569 3.212821 5.739800 5.366905 6.042488 6.495476 4.248742 4.951191 7.166896 6.840453 4.847847 2.906983 6.343459 2.192164 4.388649 1.109386 6.305203 6.963564 5.276326 7.500871 4.921684 6.692414 6.921820 5.252926 5.325871 8.556549 8.477184 2.256894 1.796153 0.000000 8.209794 6.320579 8.198130 5.573582 9.060240 9.305030 4.000343 7.411183 6.556434 8.997204 8.800869 8.773801 6.383755 2.503245 6.706297 5.997765 7.247248 7.495210 4.612398 6.006475 8.033381 7.950181 4.762393 3.442869 6.235477 2.133659 3.866617 1.100341 6.752693 8.243882 6.643618 8.414350 5.709304 6.814937 6.802020 4.492916 6.092134 9.128739 9.700485 3.534030 1.786724 1.782852 0.000000 2.318327 6.049643 4.452170 8.178557 6.510614 10.106433 8.763726 10.217176 3.540383 0.989976 2.872307 3.159546 7.421899 7.491870 6.625914 6.259421 7.999537 8.013158 6.380715 6.999183 5.814895 9.482567 5.429134 7.717832 3.945473 8.184218 6.136682 9.684461 5.328796 8.340122 8.776287 7.620072 8.203871 3.599870 3.956905 5.782646 6.591738 4.167345 11.072956 9.612745 10.263441 10.140056 9.978261 0.000000 2.322711 7.530877 6.177029 9.114554 8.482248 10.415470 8.387075 9.899933 3.279329 3.507868 0.991509 2.921685 7.225960 6.605532 7.594903 6.436454 8.799318 8.307440 6.138658 8.107934 7.430292 9.523411 5.049397 7.243334 3.954190 7.430429 5.381707 8.816990 5.606821 9.493872 9.400847 8.098861 7.751866 4.589945 3.457554 4.900955 8.073232 6.411396 11.242733 9.164238 9.126614 9.616410 8.964604 3.705506 0.000000 0.2249546 0.1083068 0.0909372 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= 305 306 306 307 308 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 109449 LenC2= 17660 LenP2D= 54206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.66D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 303 303 303 304 304 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1819.20529306618 -1819.02659408755 0.178698978621 -1819.69136884016 -0.664774752609 -1819.58397685120 0.107391988968 -1819.93128518391 -0.347308332719 -1820.01368419160 -0.082399007686 -1820.01801109342 -0.004326901817 -1820.01880216255 -0.000791069135 -1820.01891060290 -0.000108440343 -1820.01892020688 -0.000009603986 -1820.01854973555 0.000370471327 -1820.01855237426 -0.000002638702 -1820.01855112009 0.000001254170 -1820.01855430738 -0.000003187292 -1820.01855440080 -0.000000093425 -1820.01855440647 -0.000000005668 -1820.01855440707 -0.000000000595 -1820.01855440723 -0.000000000162 -1820.01855440729 -0.000000000060 -1820.01855441 19 1.814462408412e+03 -1.062675652158e+04 3.819429165683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.50050187e-01 8.68740767e-01 6.62179914e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 15 8 8 8 8 8 8 8 8 8 8 8 7 7 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 0.071657933 0.034428291 0.001945316 -0.026161464 0.005991597 0.009756321 -0.022526691 0.005121601 -0.010316859 0.053940221 -0.038384441 0.022298272 0.031023776 0.053155133 0.034323025 0.017112106 0.016472597 0.020698806 0.012369419 -0.015474771 0.004240739 0.010862968 -0.046783955 -0.044185359 0.012166965 -0.022098999 0.001466937 0.001956156 0.026234926 0.034747146 0.005197366 0.020816467 -0.038298661 -0.127617009 -0.050082312 -0.003114641 0.004692656 -0.002127489 0.007771849 -0.005552157 -0.007025236 0.001843845 0.010966940 0.010606661 -0.002890006 -0.013000416 0.007709390 -0.022845237 0.013068830 0.008522449 0.011225473 -0.000031857 0.003367617 -0.021106693 -0.004554838 -0.002288405 -0.001664937 -0.036411774 0.027655506 -0.017270194 -0.020406531 -0.038257179 -0.021858157 0.000087144 0.038651061 0.017702600 -0.002915341 0.001968917 0.000496217 -0.015752047 -0.011033341 0.004462547 0.013726117 -0.002617596 0.003957473 -0.001966041 0.009000724 -0.001036867 -0.010460817 -0.004405141 0.003076719 0.002631026 -0.012813723 0.002120216 0.011351167 -0.011260150 0.015718017 -0.004516343 -0.004598461 -0.001187015 -0.006976192 0.000701578 -0.007448679 0.002202571 -0.008057819 0.009784812 0.000685844 0.005327783 0.000943488 -0.001392193 -0.002257415 -0.012111826 -0.003355503 -0.004323557 0.007551881 0.006728009 0.002351258 -0.001685322 0.004226272 0.001372947 -0.005005892 0.005728356 -0.004711116 0.001478560 -0.003541519 -0.000655441 -0.003497912 -0.001647859 0.005844933 0.000899388 0.005146013 -0.000741946 -0.005292739 0.006134424 0.000499672 0.002212431 -0.001919935 0.005390056 -0.000546000 0.003553587 -0.000660538 -0.001537974 0.003490665 -0.000532133 0.002178893 0.127617009 0.020657630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1820.08619660009 -1820.08623088384 -0.000034283750 -1820.08622948210 0.000001401742 -1820.08623136722 -0.000001885119 -1820.08623138376 -0.000000016544 -1820.08623143429 -0.000000050521 -1820.08623143656 -0.000000002272 -1820.08623143681 -0.000000000255 -1820.08623143680 0.000000000014 -1820.08623144 9 1.812611574532e+03 -1.038598166855e+04 3.699822945293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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29.117929 29.117211 29.116275 29.116624 29.116333 29.117126 29.118687 22.045917 22.046788 15.956469 15.956149 15.956424 15.953840 15.957086 15.956162 15.957312 15.956740 15.954463 15.953302 15.953058 15.953618 15.955588 15.955384 15.610430 14.677489 14.677992 14.675123 2.479262 2.542310 2.511996 2.498863 2.558986 2.836930 2.752249 2.721358 2.856551 2.844849 2.862278 1.805821 1.716293 1.667908 1.659922 1.723941 1.690200 1.614072 1.688436 1.884899 1.694312 1.909516 2.045257 1.815417 1.650541 1.716874 1.769522 1.980963 1.771384 1.523583 1.644806 1.546384 1.524940 1.715353 1.709562 1.743770 2.078880 2.064432 1.734541 2.049681 1.726186 1.580067 1.328355 1.637190 1.860587 1.698684 1.760757 2.015151 1.909134 1.832399 2.005049 1.463977 1.605272 2.033573 2.355556 1.753312 1.824883 1.835108 1.974612 1.845474 1.585763 1.688026 2.276601 2.272110 2.394909 2.385008 2.405662 2.241254 2.293498 2.384243 2.310866 2.253175 2.314984 1.935000 1.622206 1.942757 1.819459 2.377643 3.235864 2.084232 2.042208 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6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74226 1.22732 0.95379 1.02781 1.04805 0.20137 1.83183 1.82848 1.82825 0.16414 0.16602 0.16618 0.58930 0.53753 0.53418 0.19068 0.28941 0.29234 1.13235 0.85935 0.95234 0.89756 1.11265 1.20732 1.12728 0.34254 0.43547 0.34889 1.13234 0.85937 0.95090 0.89493 1.07458 1.13950 1.23723 0.29793 0.36326 0.47960 1.13254 0.85911 0.97774 0.85873 1.15898 1.05789 1.15699 0.34446 0.29029 0.37485 1.13255 0.85912 0.97870 0.85409 1.21270 1.13419 1.02585 0.39712 0.29538 0.32196 1.13237 0.85935 0.95570 0.88837 1.04103 1.16047 1.24254 0.25076 0.38914 0.48706 1.13226 0.85947 0.94097 0.91142 1.01397 1.15773 1.29444 0.25960 0.37628 0.51713 1.13255 0.85915 0.97887 0.85096 1.24726 1.08920 1.03620 0.41016 0.26566 0.35298 1.13242 0.85936 0.93554 0.97020 0.95812 1.14893 1.29869 0.26326 0.46619 0.51638 1.13236 0.85952 0.93685 0.95416 1.18579 1.00462 1.25002 0.50249 0.31064 0.54743 1.13239 0.85948 0.93995 0.95040 1.22846 1.20716 0.99437 0.50753 0.52654 0.32354 1.13277 0.85898 0.97365 0.99617 0.96604 1.15224 1.18549 0.35288 0.46731 0.49263 1.15936 0.83086 0.83095 0.82858 0.93790 0.98378 1.12373 0.12899 0.13569 0.36419 1.15979 0.83027 0.89169 0.75151 0.96827 1.11974 0.82788 -0.03362 0.19284 0.28333 1.17437 0.81376 0.72762 0.57845 0.89061 0.83680 0.85860 -0.02827 -0.03640 0.02806 1.17439 0.81380 0.72512 0.72008 0.88666 0.91208 0.78126 0.07360 0.13458 0.08961 1.17429 0.81410 0.72308 0.69575 0.84742 0.97213 0.84598 0.10781 0.30722 0.09612 1.17433 0.81403 0.73434 0.59810 0.83267 0.91351 0.86681 0.06049 0.13571 0.07775 1.17430 0.81382 0.74597 0.42907 0.91577 0.88768 0.80766 -0.12376 -0.16453 0.22965 1.17465 0.81375 0.80631 0.25285 0.77820 0.82203 0.82684 0.08411 0.15667 0.16234 1.17466 0.81382 0.80700 0.24008 0.78068 0.89036 0.75247 0.08223 0.14056 0.16213 1.17467 0.81382 0.80973 0.24926 0.87599 0.80069 0.74724 0.13934 0.07764 0.16790 1.17435 0.81379 0.75063 0.46594 0.90740 0.91124 0.77779 -0.15972 -0.11285 0.21729 1.17439 0.81370 0.76064 0.43155 0.75308 0.96612 0.82589 0.01865 -0.00699 0.21119 1.17437 0.81398 0.73959 0.72653 0.66874 0.93574 0.99400 0.01143 0.14789 0.19014 1.17434 0.81399 0.75725 0.35692 0.87364 0.90463 0.79866 0.04836 0.03997 0.23140 1.17435 0.81402 0.75777 0.56773 0.96749 0.86501 0.77077 0.22061 0.16571 0.22410 1.17418 0.81430 0.72118 0.73487 0.92817 0.89127 0.91900 0.25462 0.19345 0.19508 0.51827 0.17732 0.50771 0.20455 0.50644 0.21333 0.51333 0.21146 0.48573 0.16009 0.50531 0.18183 0.50950 0.25066 0.51231 0.18734 0.46986 0.13862 0.46785 0.13875 0.47202 0.14301 0.47543 0.13744 0.50588 0.25538 0.50608 0.26298 0.50430 0.21317 0.46707 0.12872 0.46760 0.13399 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 P O O O O O O O O O O O N N 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 1.381061 -0.415756 -0.429651 -0.211565 -0.211656 -0.406799 -0.463263 -0.222981 -0.549091 -0.683869 -0.669827 -0.578162 -0.324023 0.008295 0.156400 -0.311191 -0.583902 -0.207737 0.284355 0.122250 0.156017 0.143731 0.254133 0.051795 -0.402404 0.000822 -0.527554 -0.826105 0.304407 0.287741 0.280233 0.275207 0.354175 0.312870 0.239841 0.300345 0.391516 0.393399 0.384972 0.387128 0.238743 0.230940 0.282532 0.404211 0.398418 0.00000 6.44735065e-01 8.96526068e-01 -5.23778427e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6388 2.2787 -1.3313 3.1065 -174.3020 -159.5957 -168.6643 -21.4296 5.3251 -5.2778 -6.7813 7.9250 -1.1437 -21.4296 5.3251 -5.2778 341.4819 -37.7237 27.7204 25.2300 102.7925 -94.5290 -22.2325 -23.4868 -7.7920 -31.8384 -9792.8241 -3904.6807 -1561.0174 -137.3511 219.6623 -543.0989 -50.8372 75.2977 -83.9884 -1948.9843 -1644.0261 -1032.9164 -140.4506 -109.5293 49.5460 0 -1820.0862314 9.963E-9 2.009E-5 -5.0417449,5.8920234,-0.8502785,-15.9323618,3.9590867,-3.9239377 C01 [X(C14H17N2O11P1)] 0.6447351 0.8965261 -0.5237784 @ 0.000032302 0.000040661 0.000010853 -0.000011266 0.000006258 0.000004938 0.000037453 0.000006357 0.000017077 -0.000023439 0.000030458 -0.000011876 0.000021460 0.000023534 0.000018805 0.000017375 0.000038768 -0.000000105 -0.000003829 -0.000015058 -0.000000389 -0.000004969 0.000022797 0.000006574 -0.000010370 -0.000013603 -0.000008537 -0.000011118 -0.000013031 -0.000021373 0.000000425 -0.000004796 0.000005060 -0.000018531 -0.000017010 0.000015537 0.000027378 0.000013114 0.000012720 0.000042916 -0.000012040 0.000005393 -0.000025256 0.000009924 -0.000052688 0.000012883 0.000023573 0.000038459 0.000025292 0.000000315 0.000050471 -0.000022383 -0.000011891 -0.000072334 0.000020050 -0.000030937 0.000001526 0.000047417 -0.000046895 0.000018666 -0.000052534 -0.000024586 -0.000035048 -0.000022383 -0.000063533 -0.000003991 -0.000029601 -0.000013601 0.000009296 0.000008397 0.000041421 -0.000007848 0.000009787 0.000001317 0.000016306 -0.000047216 -0.000022447 0.000015371 -0.000009751 0.000040130 -0.000017621 0.000000430 -0.000000558 -0.000001179 -0.000000098 -0.000000866 -0.000004296 -0.000004963 0.000002275 -0.000007323 -0.000004882 -0.000000021 -0.000006968 0.000000646 0.000001921 0.000004828 -0.000002735 -0.000000589 -0.000004995 -0.000001176 -0.000001029 -0.000004630 -0.000000718 -0.000003413 -0.000001430 0.000000899 -0.000004566 0.000008446 0.000000146 0.000004016 0.000000553 -0.000000923 -0.000002625 -0.000004089 -0.000001718 -0.000007200 -0.000005290 0.000000513 0.000000268 0.000000856 0.000002542 -0.000000788 0.000001372 -0.000000095 0.000001291 0.000002456 0.000001233 0.000000927 0.000001810 0.000002450 -0.000001184 0.000003316 -0.000002035 0.000002940 0.000001322 403.1303609999998 AuxInfo=1/0/N:28,17,27,25,26,23,18,19,24,16,22,20,21,15,14,13,7,6,8,2,4,3,5,10,11,12,9,1/E:(12,13)(20,22)(21,23)(24,25)/CRV:3.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.2,19.1,21.1,23.1,26.1,28.4/rA:45P4OOO1O1OOO1OOOO1NN2CCCCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s1;s1;s1;;;;s13s15;s15;s13s17;s16;s2s4s15;s3s5s15;s6s8s18;s19;s7s19;s9s23;s14s24;s14s23;s26;s16;s17;s17;s18;s13;s25;s25;s27;s2;s3;s6;s7;s28;s28;s28;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000195490 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H17N2O11P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 403.1303609999998 0 1 AuxInfo=1/0/N:28,17,27,25,26,23,18,19,24,16,22,20,21,15,14,13,7,6,8,2,4,3,5,10,11,12,9,1/E:(12,13)(20,22)(21,23)(24,25)/CRV:3.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.2,19.1,21.1,23.1,26.1,28.4/rA:45P4OOO1O1OOO1OOOO1NN2CCCCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s1;s1;s1;;;;s13s15;s15;s13s17;s16;s2s4s15;s3s5s15;s6s8s18;s19;s7s19;s9s23;s14s24;s14s23;s26;s16;s17;s17;s18;s13;s25;s25;s27;s2;s3;s6;s7;s28;s28;s28;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18747.inp" -scrdir="/scratch/" chk=000195490-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 000195490 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 31 16 16 16 16 16 16 16 16 16 16 16 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000113 0.000028 0.050294 0.012969 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.012747e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3053.4608924586 322 752 322 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.1303609999998 AuxInfo=1/0/N:28,17,27,25,26,23,18,19,24,16,22,20,21,15,14,13,7,6,8,2,4,3,5,10,11,12,9,1/E:(12,13)(20,22)(21,23)(24,25)/CRV:3.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.2,19.1,21.1,23.1,26.1,28.4/rA:45P4OOO1O1OOO1OOOO1NN2CCCCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s1;s1;s1;;;;s13s15;s15;s13s17;s16;s2s4s15;s3s5s15;s6s8s18;s19;s7s19;s9s23;s14s24;s14s23;s26;s16;s17;s17;s18;s13;s25;s25;s27;s2;s3;s6;s7;s28;s28;s28;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.794724 0.000000 4.934903 3.030678 0.000000 7.688622 2.322114 4.538512 0.000000 7.186464 3.419730 2.311023 4.137957 0.000000 10.094496 6.929399 6.008883 5.931128 5.177907 0.000000 7.689565 4.454290 5.531960 3.148481 5.895246 5.320514 0.000000 9.673816 6.667457 6.385865 5.341545 6.100647 2.325612 3.630013 0.000000 1.699190 4.585855 4.372455 6.256754 6.508986 9.133147 6.128901 8.463649 0.000000 1.717653 5.220550 3.891546 7.320151 6.039105 9.554700 7.857351 9.512322 2.621209 0.000000 1.735687 6.729919 5.242762 8.401315 7.549606 9.760066 7.917964 9.383311 2.754113 2.616473 0.000000 1.579052 6.875695 6.384990 8.811427 8.570413 11.630063 8.867410 11.112486 2.751502 2.853959 2.801566 0.000000 6.842488 4.559743 3.912557 4.153544 4.479792 3.664260 2.770306 2.844181 5.684748 6.688660 6.638585 8.300400 0.000000 5.714893 4.728957 6.191748 4.866234 7.500978 8.625005 3.706361 7.103554 4.053966 6.516250 6.369914 6.365562 5.186031 0.000000 6.462392 2.411783 2.460606 2.485417 2.474875 4.571178 3.461361 4.500572 5.314148 5.877474 6.801551 7.854606 2.497604 5.293216 0.000000 5.676962 3.255678 2.826759 3.445583 3.819031 4.782120 2.890119 4.183750 4.455907 5.460160 5.760951 7.106087 1.474875 4.392726 1.658953 0.000000 7.883789 3.755236 3.670710 2.918190 2.917677 3.204976 3.481388 3.363092 6.739289 7.302396 8.041143 9.317020 2.412826 6.253684 1.547608 2.513550 0.000000 7.807108 4.821786 3.979872 4.209749 3.795224 2.402226 3.598676 2.468142 6.760074 7.363789 7.628494 9.312978 1.478421 6.436143 2.429245 2.382574 1.568969 0.000000 5.289224 3.233752 3.772038 3.426968 4.982965 6.031852 2.419324 4.952702 3.778950 5.464081 5.593006 6.529278 2.520670 2.865425 2.689334 1.527583 3.661464 3.704113 0.000000 6.660863 1.400136 3.303536 1.247650 3.204729 5.741843 3.420326 5.392143 5.344595 6.169431 7.339497 7.864343 3.635262 4.768923 1.529008 2.630528 2.549373 3.745219 2.857881 0.000000 6.182636 2.689294 1.396556 3.612724 1.248977 5.108613 4.981748 5.607411 5.381897 5.222042 6.530069 7.601108 3.548316 6.353735 1.541190 2.666310 2.520654 3.231931 3.793291 2.490058 0.000000 9.197224 6.121770 5.486430 5.058250 5.043390 1.396089 3.988552 1.249814 8.105843 8.838699 8.915841 10.693136 2.466869 7.300639 3.789601 3.711760 2.554113 1.516913 4.807236 4.900057 4.662810 0.000000 4.037822 3.439912 3.910176 4.332734 5.582474 7.308103 3.700879 6.319163 2.430290 4.470584 4.544521 5.167297 3.734240 2.449600 3.641719 2.575699 4.877143 4.930925 1.426014 3.631427 4.355617 6.130813 0.000000 6.454213 3.889062 5.049505 3.294600 5.894458 6.251741 1.405511 4.747395 4.837999 6.775144 6.803437 7.548816 3.045231 2.425216 3.447160 2.580963 4.039399 4.173487 1.420000 3.258371 4.814145 4.925032 2.419320 0.000000 2.767468 3.687628 3.195676 5.169112 5.285964 7.644089 4.973125 7.045032 1.491239 3.012669 3.271986 4.124777 4.237308 3.822099 3.924905 2.989804 5.298661 5.271153 2.554590 4.186592 4.092545 6.632783 1.516610 3.826494 0.000000 6.617329 4.588720 6.117527 4.112038 7.097433 7.625634 2.460456 5.969504 4.935315 7.208595 7.120819 7.462847 4.423900 1.361635 4.719118 3.890510 5.404134 5.594144 2.478791 4.234478 6.007491 6.279277 2.795848 1.423300 4.311317 0.000000 4.369952 4.203679 5.225788 4.937072 6.829211 8.470021 4.151267 7.228177 2.696968 5.166287 5.072804 5.123761 4.887179 1.364716 4.835525 3.861342 6.016260 6.142592 2.448197 4.495846 5.636968 7.217274 1.414143 2.745896 2.544521 2.341827 0.000000 8.069301 5.714696 7.487826 4.749767 8.217085 8.221203 2.925454 6.332829 6.388285 8.705038 8.570272 8.818350 5.414374 2.465879 5.816985 5.137276 6.236342 6.468058 3.867762 5.210803 7.215307 6.872832 4.310456 2.557197 5.825452 1.514727 3.720865 0.000000 4.922922 3.553969 2.194025 4.300643 3.736903 5.211662 3.942149 4.915411 3.947262 4.597428 4.871292 6.431754 2.107666 4.860551 2.201066 1.100600 3.197872 2.884710 2.147998 3.287184 2.546959 4.301873 2.642171 3.450108 2.464836 4.620429 4.046995 5.980854 0.000000 8.499722 4.164679 3.892332 3.437930 2.467950 3.174315 4.528194 3.976376 7.473689 7.723282 8.679578 9.941229 3.388725 7.250706 2.209955 3.456974 1.100837 2.247717 4.668271 3.085706 2.581994 3.004110 5.793472 5.097719 6.054817 6.434115 6.962061 7.240961 3.951891 0.000000 8.452762 3.960229 4.560928 2.454414 3.810710 3.503269 2.892298 3.135243 7.154078 8.012098 8.693772 9.817845 2.773809 6.011799 2.170636 2.972571 1.103198 2.201134 3.745409 2.583347 3.418469 2.696322 5.065309 3.721482 5.764532 4.999660 6.016526 5.602470 3.883289 1.806610 0.000000 7.682053 5.179762 3.662240 4.962354 3.501801 2.488849 4.617712 3.265178 6.849707 7.081555 7.377815 9.235383 2.144526 7.133710 2.814998 2.819244 2.202747 1.105886 4.299374 4.297471 3.073328 2.142986 5.340052 5.017291 5.372379 6.430463 6.658241 7.421496 2.909531 2.492549 3.099989 0.000000 7.402886 4.926702 4.798706 4.115508 5.259503 3.882006 2.012539 2.418516 6.103209 7.415473 7.246323 8.783967 1.032312 4.873257 3.067993 2.101400 2.812027 2.068199 2.591193 3.885711 4.349819 2.514955 3.919597 2.601004 4.733679 3.919009 4.846374 4.695452 2.940604 3.855850 2.764392 2.968964 0.000000 3.069781 2.985045 2.299627 4.779166 4.393757 7.430036 5.214029 7.116541 2.116622 2.688261 3.757520 4.446706 4.323153 4.484417 3.419115 2.941247 4.895421 5.087265 2.879612 3.664307 3.275179 6.546428 2.181574 4.205850 1.102295 4.846056 3.283793 6.338667 2.352957 5.500141 5.462794 5.095485 4.947767 0.000000 2.918679 4.489885 3.290142 5.793987 5.457980 7.316797 5.217112 6.788121 2.124090 3.173042 2.784436 4.403822 3.976855 4.470482 4.175926 2.998543 5.378740 5.039048 2.895815 4.782844 4.274597 6.351630 2.179481 4.209678 1.108663 4.838145 3.267732 6.329266 2.228892 6.134297 5.948991 5.002438 4.566944 1.796417 0.000000 3.808464 4.793820 5.698035 5.829326 7.471395 9.440913 5.242134 8.267456 2.273676 4.847099 4.688289 4.288038 5.832552 2.094443 5.683045 4.744750 6.960213 7.083455 3.439238 5.320921 6.293730 8.216133 2.173149 3.836878 2.748396 3.313397 1.091222 4.560152 4.746209 7.860904 7.026751 7.508391 5.865981 3.520760 3.498190 0.000000 6.214674 0.995232 3.987349 2.409647 4.249852 7.698715 4.777194 7.308055 4.953224 5.747762 7.316795 7.120419 5.348326 4.691963 3.284979 4.079105 4.496570 5.648576 3.782483 1.973444 3.645583 6.860815 3.875709 4.179095 4.277354 4.617260 4.331998 5.595700 4.457606 4.888714 4.511879 6.092467 5.583458 3.667900 5.195249 4.851966 0.000000 5.118680 3.651643 0.995169 5.303250 2.390667 6.565208 6.512754 7.190307 4.852527 3.798544 5.436405 6.511915 4.817701 7.070067 3.321539 3.810021 4.407876 4.737496 4.748880 4.079699 1.968324 6.208014 4.771134 6.032818 3.869939 7.066816 6.041244 8.445212 3.116022 4.426849 5.348063 4.260473 5.738825 2.903185 3.928198 6.404836 4.540600 0.000000 10.995966 7.777020 6.993713 6.585408 6.117098 0.995758 5.779276 2.413244 9.995941 10.511809 10.625256 12.523584 4.405250 9.234193 5.453173 5.616846 4.029587 3.273259 6.768620 6.531225 6.072931 1.968732 8.087032 6.836311 8.512404 8.158585 9.184322 8.607702 6.107257 3.999174 4.131542 3.454885 4.446309 8.350080 8.176043 10.183287 8.500067 7.560047 0.000000 8.443288 5.046552 6.439661 3.468600 6.680310 5.908569 0.988737 4.065103 6.827873 8.684153 8.739307 9.533558 3.713390 3.878472 4.295868 3.864588 4.213774 4.433289 3.257323 4.022076 5.830796 4.611139 4.408833 1.993719 5.778691 2.524852 4.603012 2.436761 4.917693 5.192575 3.438400 5.493450 2.871934 6.044934 6.090400 5.671152 5.206198 7.412164 6.247520 0.000000 8.629606 6.473797 7.955192 5.355570 8.657959 7.990315 2.941688 5.920551 6.987278 9.303100 8.932195 9.442869 5.364916 3.210013 6.200985 5.380359 6.416997 6.432643 4.249094 5.813491 7.655436 6.627667 4.842747 2.906045 6.337430 2.188445 4.383157 1.108082 6.242285 7.450432 5.756054 7.412319 4.517043 6.919558 6.674680 5.247009 6.466699 8.938349 8.277827 2.366858 0.000000 8.684831 5.549416 7.617795 4.252750 8.052648 8.121707 2.950700 6.318331 6.986436 9.157102 9.287472 9.461371 5.647569 3.212821 5.739801 5.366906 6.042489 6.495476 4.248742 4.951191 7.166897 6.840453 4.847848 2.906984 6.343459 2.192165 4.388649 1.109386 6.305204 6.963565 5.276327 7.500871 4.921684 6.692415 6.921820 5.252926 5.325871 8.556549 8.477184 2.256895 1.796154 0.000000 8.209795 6.320580 8.198130 5.573582 9.060240 9.305030 4.000344 7.411183 6.556435 8.997205 8.800869 8.773801 6.383755 2.503246 6.706298 5.997765 7.247248 7.495210 4.612399 6.006475 8.033382 7.950181 4.762394 3.442869 6.235478 2.133659 3.866617 1.100341 6.752694 8.243882 6.643618 8.414350 5.709304 6.814937 6.802020 4.492916 6.092134 9.128739 9.700484 3.534030 1.786724 1.782852 0.000000 2.318328 6.049643 4.452171 8.178558 6.510615 10.106434 8.763727 10.217176 3.540383 0.989976 2.872307 3.159546 7.421899 7.491871 6.625914 6.259421 7.999538 8.013159 6.380715 6.999183 5.814895 9.482567 5.429134 7.717833 3.945474 8.184218 6.136682 9.684462 5.328796 8.340123 8.776287 7.620073 8.203872 3.599870 3.956905 5.782647 6.591739 4.167345 11.072956 9.612746 10.263441 10.140057 9.978262 0.000000 2.322711 7.530877 6.177030 9.114554 8.482249 10.415471 8.387075 9.899933 3.279330 3.507868 0.991509 2.921684 7.225961 6.605533 7.594903 6.436453 8.799319 8.307441 6.138659 8.107935 7.430293 9.523411 5.049397 7.243334 3.954190 7.430429 5.381707 8.816990 5.606822 9.493873 9.400847 8.098861 7.751867 4.589945 3.457554 4.900956 8.073232 6.411397 11.242734 9.164238 9.126614 9.616411 8.964605 3.705506 0.000000 C14H17N2O11P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.1303609999998 AuxInfo=1/0/N:28,17,27,25,26,23,18,19,24,16,22,20,21,15,14,13,7,6,8,2,4,3,5,10,11,12,9,1/E:(12,13)(20,22)(21,23)(24,25)/CRV:3.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,15.2,19.1,21.1,23.1,26.1,28.4/rA:45P4OOO1O1OOO1OOOO1NN2CCCCC3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s1;s1;s1;;;;s13s15;s15;s13s17;s16;s2s4s15;s3s5s15;s6s8s18;s19;s7s19;s9s23;s14s24;s14s23;s26;s16;s17;s17;s18;s13;s25;s25;s27;s2;s3;s6;s7;s28;s28;s28;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2249546 0.1083068 0.0909372 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= 21321 NPrTT= 109449 LenC2= 17660 LenP2D= 54206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.66D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 303 303 304 304 304 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1819.24778601943 -1818.73006924108 0.517716778348 -1819.52136547599 -0.791296234909 -1819.77276312672 -0.251397650729 -1820.06324127523 -0.290478148502 -1820.07512226528 -0.011880990053 -1820.08519857242 -0.010076307146 -1820.08614675487 -0.000948182441 -1820.08631342565 -0.000166670788 -1820.08632530003 -0.000011874376 -1820.08623039726 0.000094902771 -1820.08623081094 -0.000000413685 -1820.08622924423 0.000001566716 -1820.08623404836 -0.000004804134 -1820.08623416731 -0.000000118952 -1820.08623417302 -0.000000005708 -1820.08623417344 -0.000000000424 -1820.08623417348 -0.000000000036 -1820.08623417351 -0.000000000034 -1820.08623417 19 1.812611545632e+03 -1.038598167398e+04 3.699823001714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334084 IEndB= 334084 NGot= 402653184 MDV= 402439747 LenX= 402439747 LenY= 402335622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652408 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= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 4.21D+02 7.18D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 2.45D+02 2.79D+00. 135 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 5.69D-01 6.77D-02. 135 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 4.56D-04 1.55D-03. 118 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 1.04D-07 2.29D-05. 26 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 1.08D-11 2.82D-07. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 3.41D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.59D-15 Solved reduced A of dimension 687 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.697 -4.048 240.369 8.489 3.607 165.348 487.510 -3.358 456.449 9.558 10.421 300.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12060.400S Wed Nov 1 19:18:12 2017 -76.54658 -18.83413 -18.82924 -18.82675 -18.82007 -18.81819 -18.81707 -18.81456 -18.78751 -18.78652 -18.78336 -18.77057 -14.00505 -13.99844 -10.06074 -10.05948 -10.05320 -9.98689 -9.97431 -9.97033 -9.96831 -9.96207 -9.95495 -9.94481 -9.93891 -9.93168 -9.92127 -9.90851 -6.51503 -4.73153 -4.73130 -4.73076 -1.04271 -1.03450 -1.03338 -1.01344 -0.99376 -0.95928 -0.95895 -0.95853 -0.95686 -0.95397 -0.90486 -0.87460 -0.86936 -0.76973 -0.75495 -0.72499 -0.70613 -0.68411 -0.63297 -0.63254 -0.62496 -0.61174 -0.60412 -0.57504 -0.56035 -0.55077 -0.53196 -0.51996 -0.50938 -0.50427 -0.50021 -0.48491 -0.45763 -0.44598 -0.44306 -0.44091 -0.43885 -0.43011 -0.42581 -0.42272 -0.41856 -0.40874 -0.40702 -0.39982 -0.39933 -0.39625 -0.38400 -0.37880 -0.37410 -0.37158 -0.36141 -0.35695 -0.35438 -0.35346 -0.34662 -0.34275 -0.33967 -0.33576 -0.32926 -0.32821 -0.32425 -0.32172 -0.31429 -0.30415 -0.29713 -0.29414 -0.29109 -0.28127 -0.26809 -0.26180 -0.26160 -0.25189 -0.24955 -0.24397 -0.21775 -0.20944 -0.19489 -0.08303 -0.08214 -0.07407 -0.07155 -0.06075 -0.04559 -0.01027 -0.00102 0.01360 0.01642 0.02466 0.02561 0.03735 0.05744 0.06027 0.06710 0.06996 0.08110 0.09432 0.09785 0.10071 0.10654 0.10938 0.11519 0.12844 0.13153 0.13657 0.13968 0.14593 0.15353 0.15638 0.16155 0.16566 0.17650 0.17998 0.18135 0.19329 0.19655 0.20478 0.21363 0.21480 0.22238 0.22410 0.23842 0.24143 0.24666 0.25467 0.26207 0.26753 0.27253 0.27818 0.28627 0.29870 0.30028 0.30381 0.31134 0.31453 0.31986 0.32854 0.33699 0.34109 0.34372 0.35141 0.36136 0.37190 0.37661 0.38001 0.38149 0.38570 0.39783 0.40388 0.41186 0.41385 0.42141 0.43103 0.43446 0.43825 0.44148 0.45282 0.45731 0.46006 0.47349 0.47619 0.48082 0.48877 0.49834 0.50598 0.51738 0.52065 0.52638 0.56005 0.56630 0.57133 0.57679 0.57912 0.58830 0.59014 0.59590 0.60567 0.61355 0.61919 0.62672 0.63071 0.64367 0.65469 0.66623 0.66760 0.67624 0.68760 0.69553 0.70481 0.71157 0.72664 0.73316 0.74073 0.75578 0.75978 0.76469 0.77067 0.77670 0.78796 0.79502 0.80152 0.80623 0.81374 0.82701 0.83175 0.83952 0.84303 0.85281 0.85522 0.86437 0.86895 0.88908 0.90114 0.90686 0.91840 0.93464 0.94631 0.95670 0.96114 0.98505 0.99909 1.00644 1.01066 1.01968 1.04598 1.04869 1.05626 1.06372 1.06902 1.10469 1.11813 1.11964 1.14118 1.16032 1.19660 1.20148 1.21444 1.23526 1.25396 1.25898 1.29048 1.31793 1.32863 1.34236 1.36350 1.46136 1.47911 1.48440 1.52059 1.53858 1.58123 1.62920 1.63652 1.66387 1.71826 1.74086 1.75094 1.78647 1.80447 4.55880 4.58716 4.68117 6.13895 22.30621 22.39616 22.42231 22.49529 22.55470 22.57405 22.59626 22.61469 22.63239 22.64390 22.66914 22.67733 22.69067 22.76970 31.53211 31.55809 41.35257 41.41546 41.44180 41.44446 41.45861 41.46530 41.51028 41.52739 41.53111 41.53718 41.56207 166.48304 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 P O O O O O O O O O O O N N 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 1.381115 -0.415755 -0.429667 -0.211572 -0.211654 -0.406801 -0.463253 -0.222982 -0.549102 -0.683871 -0.669843 -0.578170 -0.323997 0.008269 0.156535 -0.311305 -0.583962 -0.207682 0.284339 0.122252 0.155983 0.143727 0.254155 0.051768 -0.402441 0.000866 -0.527557 -0.826114 0.304437 0.287735 0.280250 0.275189 0.354181 0.312881 0.239846 0.300347 0.391517 0.393401 0.384971 0.387127 0.238743 0.230939 0.282534 0.404207 0.398415 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 21 22 23 24 25 26 27 28 P O O O O O O O O O O O N N C C C C C C C C C C C C C C 1.381115 -0.024238 -0.036266 -0.211572 -0.211654 -0.021831 -0.076126 -0.222982 -0.549102 -0.279665 -0.271428 -0.578170 0.030183 0.008269 0.156535 -0.006867 -0.015977 0.067507 0.284339 0.122252 0.155983 0.143727 0.254155 0.051768 0.150285 0.000866 -0.227209 -0.073899 0.00000 -6.42425102e-01 -8.88448277e-01 -5.40021378e-01 2.69697003e+02 -4.04778144e+00 2.40368579e+02 8.48860353e+00 3.60744688e+00 1.65347891e+02 -4.4525 -2.4028 -0.0011 -0.0009 -0.0005 4.7245 16.0066 19.9731 27.1319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9756 19.4819 27.0747 37.7196 45.9281 49.6873 55.0285 61.4275 65.5701 73.1859 83.6379 119.9667 124.0995 126.7030 143.3576 150.8934 157.6238 166.6475 177.1166 177.8031 219.4209 238.8475 242.4599 269.6221 275.1659 297.5040 303.2965 307.3440 316.2200 328.1886 338.9858 349.3743 360.4083 371.6784 371.7224 385.7443 401.6404 440.6099 471.5650 496.9278 522.0468 549.9083 556.3339 570.9713 571.9936 577.5537 595.1472 608.5060 618.3817 620.6782 636.5194 649.5566 663.1100 684.8919 706.7395 709.9130 722.6248 731.9140 744.3530 765.6967 776.8536 790.5396 832.1149 875.8347 913.6822 929.2338 930.0234 942.3370 978.3348 987.9729 998.3051 1004.6797 1013.7108 1024.2150 1030.2026 1042.9443 1049.2403 1056.4222 1065.9829 1093.9694 1116.1561 1137.8602 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