Gaussian 09 GINC-KIMIK2035 CBGUSER 000210335 EM64L-G09RevD.01 11-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 286.2626999999998 0 1 AuxInfo=1/0/N:19,9,8,11,10,13,12,15,14,17,16,18,7,4,5,6,3,1,2/E:(15,16)/CRV:15.1,16.1/rA:46SSOOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s8;s9;s10;s11;s7s12;s13;s3s15;s7;s1s17;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s17;s17;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28891.inp" -scrdir="/scratch/" chk=000210335.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210335 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 2 18 4 5 6 16 19 46 14 17 36 9 10 20 21 11 22 23 12 24 25 13 26 27 14 28 29 15 30 31 32 33 16 34 35 37 38 18 39 40 41 42 43 44 45 2.0565 1.8218 1.6791 1.4243 1.422 1.451 1.437 0.9717 1.4967 1.4966 1.0271 1.5347 1.5348 1.1072 1.1075 1.5346 1.1072 1.1071 1.5336 1.1076 1.1072 1.5348 1.1075 1.1074 1.5371 1.1068 1.1095 1.5316 1.1075 1.1074 1.1132 1.1115 1.5292 1.1087 1.1087 1.1027 1.1027 1.5273 1.1163 1.1144 1.113 1.1101 1.0973 1.0937 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 1 1 1 4 4 5 16 2 14 14 17 9 9 9 10 10 20 8 8 8 11 11 22 8 8 8 12 12 24 9 9 9 13 13 26 10 10 10 14 14 28 11 11 11 15 15 30 7 7 7 12 12 32 13 13 13 16 16 34 3 3 3 15 15 37 7 7 7 18 18 39 1 1 1 17 17 41 3 3 3 43 43 44 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 4 5 6 5 6 6 19 46 17 36 36 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 12 32 33 32 33 33 16 34 35 34 35 35 15 37 38 37 38 38 18 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 102.6084 97.5358 109.8724 109.8511 105.4962 106.6585 123.9728 113.4889 117.2275 111.7958 109.7193 109.4311 111.4119 109.8751 109.8644 109.9288 109.8637 105.7417 111.3563 109.8683 109.8936 109.8715 109.8776 105.8252 111.2684 109.7687 109.822 109.9089 110.0463 105.8855 111.426 109.9167 109.9253 109.8471 109.8549 105.7133 111.0122 110.0415 110.1645 110.3699 109.4553 105.6619 111.1869 109.7948 109.8048 109.9837 109.9824 105.9548 109.1556 107.6778 113.0774 109.8577 110.1908 106.801 111.2776 110.879 110.8799 109.2824 109.2761 105.0474 103.2234 109.1232 109.1408 112.614 112.6088 109.8565 107.0229 113.2565 108.9131 111.1106 110.2717 106.2675 109.6559 106.8465 110.9676 110.8741 112.3398 105.9698 102.62 110.7488 110.7491 110.5948 110.5925 111.2348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 2 2 2 1 5 6 19 19 19 16 16 16 17 17 17 36 36 36 14 14 14 36 36 36 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 13 13 13 34 34 34 35 35 35 7 7 7 39 39 39 40 40 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 2 2 18 18 18 4 4 4 16 16 16 19 19 19 14 14 14 14 14 14 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 4 5 6 17 41 42 46 46 46 15 37 38 43 44 45 12 32 33 12 32 33 18 39 40 18 39 40 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 7 32 33 7 32 33 7 32 33 16 34 35 16 34 35 16 34 35 3 37 38 3 37 38 3 37 38 1 41 42 1 41 42 1 41 42 72.3534 -178.1116 -38.4519 -81.5599 158.2093 43.1288 133.8226 20.7125 -112.7788 179.8939 -60.1366 59.922 -179.9945 61.9526 -61.9441 174.525 -66.2573 51.489 52.9282 172.1459 -70.1078 166.651 -70.5587 47.4463 -71.5862 51.2042 169.2092 179.9228 -58.1141 57.9345 57.8451 179.8082 -64.1432 -58.0894 63.8737 179.9223 179.8507 57.9671 -58.0556 -58.1027 -179.9863 63.991 57.8624 -64.0212 179.9562 179.9281 57.9157 -58.0438 57.9668 -64.0456 179.9949 -58.0744 179.9132 63.9537 179.8334 57.352 -58.7573 -58.3644 179.1542 63.0449 57.8697 -64.6117 179.279 179.9122 -58.1462 57.9654 -58.0351 63.9064 -179.982 57.8434 179.7849 -64.1035 176.0498 58.1943 -59.2095 -61.6593 -179.5147 63.0814 54.2255 -63.6299 178.9662 179.93 58.0708 -58.2182 58.0983 -63.7609 179.9501 -58.2265 179.9143 63.6253 179.8234 62.2793 -62.6141 -57.3948 -174.9389 60.1676 57.0449 -60.4992 174.6073 -176.9163 -59.1693 59.194 58.9689 176.7158 -64.9208 -58.5926 59.1544 177.5177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 276 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 46 46 46 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= 15576 NPrTT= 75169 LenC2= 10275 LenP2D= 30973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.29D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00253 0.00282 0.00301 0.00306 0.00309 0.00315 0.00346 0.00348 0.00373 0.00400 0.00462 0.00539 0.00654 0.01015 0.01104 0.01203 0.03422 0.03425 0.03438 0.03468 0.03483 0.03540 0.03557 0.04113 0.04534 0.04766 0.04774 0.04778 0.04785 0.04794 0.04806 0.04839 0.04968 0.05267 0.05344 0.05454 0.05664 0.05764 0.06444 0.08282 0.08339 0.08357 0.08386 0.08402 0.08412 0.08418 0.08724 0.09099 0.10000 0.10482 0.10929 0.11201 0.12158 0.12193 0.12201 0.12235 0.12242 0.12268 0.12273 0.12279 0.12568 0.12781 0.12982 0.13248 0.13584 0.14101 0.15874 0.16003 0.16171 0.16230 0.16446 0.17547 0.20505 0.21231 0.21798 0.21904 0.21908 0.21908 0.21915 0.21929 0.21953 0.22024 0.22128 0.22691 0.23620 0.24690 0.26381 0.26697 0.28812 0.28986 0.28995 0.29001 0.29074 0.29205 0.29471 0.29930 0.31193 0.31644 0.32029 0.32268 0.32416 0.32472 0.32660 0.32697 0.32715 0.32740 0.32856 0.32864 0.32868 0.32871 0.32878 0.32882 0.32887 0.32896 0.32906 0.32914 0.32930 0.33079 0.33103 0.33382 0.33727 0.33999 0.34385 0.34854 0.35498 0.37977 0.41123 0.43290 0.52509 0.55730 1.07745 RFO step: Lambda=-6.91968667D-08. 1 2 3 0.00141365 0.00000281 0.00000000 0.00000274 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 4.69846 3.53024 3.52158 3.05788 3.07182 2.77305 2.75876 1.89681 2.78554 2.77159 1.94237 2.92020 2.92004 2.09769 2.09742 2.91972 2.09815 2.09798 2.91984 2.09780 2.09748 2.92042 2.09740 2.09738 2.91214 2.09916 2.09260 2.92075 2.09829 2.09817 2.09467 2.11288 2.89372 2.09238 2.09236 2.10695 2.10699 2.91226 2.10656 2.09162 2.08951 2.09912 2.08164 2.10121 2.10122 1.65092 1.69207 2.03910 1.86410 1.87067 1.88352 2.07115 1.95936 1.86608 2.06250 1.98828 1.99058 1.97495 1.90773 1.90659 1.90896 1.90698 1.85477 1.97659 1.90590 1.90841 1.90670 1.90785 1.85440 1.97294 1.90450 1.90715 1.90698 1.91287 1.85571 1.97610 1.90783 1.90890 1.90604 1.90654 1.85449 1.96508 1.90596 1.91961 1.90999 1.89831 1.86203 1.96866 1.90429 1.90550 1.91306 1.91331 1.85556 1.94667 1.88156 1.95362 1.91348 1.90797 1.85803 1.96564 1.92047 1.92089 1.89521 1.89489 1.86365 1.88035 1.91931 1.91925 1.93157 1.93142 1.88227 1.89763 1.99429 1.88572 1.90294 1.91672 1.86564 1.95131 1.87721 1.86536 1.95223 1.92827 1.88584 1.85800 1.94816 1.94843 1.90727 1.90719 1.89409 1.83097 -2.47520 -0.10869 -1.78048 2.35305 0.33154 2.75707 0.64686 -1.60254 -3.13958 -1.03298 1.03723 3.14117 1.06127 -1.06207 -3.04402 -0.94251 1.09518 0.83033 2.93184 -1.31366 2.84631 -1.30692 0.76690 -1.02896 1.10099 -3.10837 -3.13813 -1.00931 1.01295 1.01313 -3.14123 -1.11898 -1.00957 1.11925 3.14151 3.11809 0.99239 -1.02995 -1.03386 3.12362 1.10129 0.98975 -1.13596 3.12489 3.12812 0.99909 -1.02462 0.99974 -1.12928 3.13019 -1.02264 3.13152 1.10781 -3.13304 1.02483 -1.01297 -1.00874 -3.13405 1.11134 1.01819 -1.10712 3.13827 -3.14011 -1.00967 1.01146 -1.01008 1.12036 3.14149 1.01131 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0.00003 -0.00003 0.00002 0.00007 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00007 0.00001 0.00003 -0.00001 0.00004 -0.00005 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00006 0.00004 0.00004 -0.00007 -0.00006 -0.00002 -0.00005 0.00001 0.00000 -0.00009 0.00005 0.00009 0.00006 -0.00001 0.00005 -0.00005 -0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00083 -0.00070 -0.00086 -0.00001 0.00002 0.00004 0.00718 0.00759 0.00731 0.00029 0.00027 0.00029 -0.00002 -0.00002 -0.00001 0.00080 0.00080 0.00081 0.00056 0.00055 0.00057 -0.00014 -0.00029 -0.00017 0.00010 -0.00005 0.00006 0.00001 -0.00001 -0.00007 -0.00001 -0.00003 -0.00009 -0.00005 -0.00008 -0.00013 -0.00074 -0.00073 -0.00069 -0.00074 -0.00073 -0.00069 -0.00069 -0.00068 -0.00064 -0.00028 -0.00022 -0.00027 -0.00025 -0.00020 -0.00024 -0.00022 -0.00017 -0.00021 -0.00063 -0.00062 -0.00070 -0.00065 -0.00065 -0.00073 -0.00069 -0.00069 -0.00076 0.00015 0.00015 0.00013 0.00009 0.00010 0.00007 0.00011 0.00012 0.00009 -0.00007 -0.00001 -0.00007 -0.00007 -0.00001 -0.00007 -0.00005 0.00001 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00018 -0.00022 -0.00012 -0.00018 -0.00022 -0.00012 -0.00017 -0.00022 -0.00012 -0.00005 -0.00006 -0.00015 0.00003 0.00003 -0.00007 -0.00005 -0.00006 -0.00015 4.69906 3.53018 3.52237 3.05761 3.07185 2.77294 2.75871 1.89682 2.78549 2.77156 1.94236 2.92021 2.92003 2.09769 2.09742 2.91971 2.09816 2.09799 2.91984 2.09781 2.09749 2.92043 2.09739 2.09738 2.91218 2.09915 2.09258 2.92075 2.09829 2.09818 2.09465 2.11287 2.89375 2.09238 2.09237 2.10696 2.10700 2.91237 2.10652 2.09160 2.08949 2.09914 2.08164 2.10122 2.10123 1.65082 1.69165 2.03876 1.86434 1.87110 1.88363 2.07108 1.95941 1.86625 2.06268 1.98828 1.99059 1.97483 1.90776 1.90662 1.90903 1.90698 1.85478 1.97672 1.90585 1.90838 1.90665 1.90786 1.85439 1.97306 1.90444 1.90714 1.90694 1.91285 1.85571 1.97601 1.90783 1.90897 1.90604 1.90655 1.85449 1.96497 1.90600 1.91967 1.91003 1.89828 1.86205 1.96873 1.90426 1.90547 1.91305 1.91330 1.85557 1.94667 1.88149 1.95363 1.91351 1.90795 1.85808 1.96559 1.92049 1.92091 1.89523 1.89490 1.86364 1.88041 1.91935 1.91929 1.93150 1.93136 1.88225 1.89758 1.99430 1.88572 1.90284 1.91678 1.86572 1.95138 1.87720 1.86541 1.95218 1.92825 1.88580 1.85802 1.94816 1.94844 1.90726 1.90718 1.89408 1.83014 -2.47590 -0.10955 -1.78049 2.35307 0.33158 2.76425 0.65445 -1.59523 -3.13929 -1.03271 1.03753 3.14115 1.06125 -1.06208 -3.04321 -0.94171 1.09599 0.83089 2.93240 -1.31309 2.84618 -1.30722 0.76673 -1.02886 1.10094 -3.10831 -3.13812 -1.00932 1.01288 1.01312 -3.14126 -1.11907 -1.00962 1.11918 3.14138 3.11735 0.99166 -1.03064 -1.03460 3.12290 1.10060 0.98905 -1.13663 3.12426 3.12784 0.99887 -1.02489 0.99949 -1.12948 3.12995 -1.02286 3.13135 1.10759 -3.13367 1.02421 -1.01367 -1.00939 -3.13470 1.11061 1.01751 -1.10780 3.13750 -3.13996 -1.00952 1.01158 -1.00999 1.12045 3.14156 1.01142 -3.14132 -1.12022 3.12873 1.04612 -0.98458 -1.03143 -3.11405 1.13844 0.99661 -1.08601 -3.11670 3.13724 1.02014 -1.02897 1.01175 -1.10535 3.12873 -1.01872 -3.13582 1.09825 3.13997 1.04104 -1.04444 -1.01179 -3.11073 1.08698 1.00825 -1.09069 3.10702 -3.04362 -0.93710 1.16437 1.05510 -3.12156 -1.02009 -0.98372 1.12280 -3.05892 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000011 0.009754 0.001414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.451253e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 4 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 2 18 4 5 6 16 19 46 14 17 36 9 10 20 21 11 22 23 12 24 25 13 26 27 14 28 29 15 30 31 32 33 16 34 35 37 38 18 39 40 41 42 43 44 45 2.4863 1.8681 1.8635 1.6182 1.6255 1.4674 1.4599 1.0037 1.474 1.4667 1.0279 1.5453 1.5452 1.11 1.1099 1.545 1.1103 1.1102 1.5451 1.1101 1.1099 1.5454 1.1099 1.1099 1.541 1.1108 1.1074 1.5456 1.1104 1.1103 1.1085 1.1181 1.5313 1.1072 1.1072 1.1149 1.115 1.5411 1.1147 1.1068 1.1057 1.1108 1.1016 1.1119 1.1119 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 1 1 1 4 4 5 16 2 14 14 17 9 9 9 10 10 20 8 8 8 11 11 22 8 8 8 12 12 24 9 9 9 13 13 26 10 10 10 14 14 28 11 11 11 15 15 30 7 7 7 12 12 32 13 13 13 16 16 34 3 3 3 15 15 37 7 7 7 18 18 39 1 1 1 17 17 41 3 3 3 43 43 44 1 2 2 2 2 2 2 3 4 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 4 5 6 5 6 6 19 46 17 36 36 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 12 32 33 32 33 33 16 34 35 34 35 35 15 37 38 37 38 38 18 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 94.5905 96.9483 116.8319 106.8048 107.1815 107.9176 118.668 112.263 106.9185 118.1723 113.9202 114.0517 113.1565 109.3048 109.2397 109.3754 109.2618 106.2703 113.2505 109.2001 109.344 109.246 109.3115 106.2492 113.0413 109.1197 109.2715 109.2621 109.5993 106.3242 113.2222 109.3106 109.372 109.2079 109.2365 106.2542 112.5908 109.2032 109.9857 109.4344 108.7651 106.6867 112.7961 109.1076 109.1771 109.6103 109.6244 106.316 111.536 107.8052 111.9344 109.6342 109.3184 106.4575 112.6229 110.0347 110.059 108.5878 108.569 106.7794 107.736 109.9686 109.965 110.6707 110.6621 107.8462 108.7264 114.2646 108.044 109.0303 109.82 106.893 111.8021 107.556 106.8771 111.8546 110.4815 108.0509 106.4554 111.6211 111.6366 109.2786 109.2739 108.5234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 18 2 2 2 1 5 6 19 19 19 16 16 16 17 17 17 36 36 36 14 14 14 36 36 36 10 10 10 20 20 20 21 21 21 9 9 9 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 11 30 30 30 31 31 31 13 13 13 34 34 34 35 35 35 7 7 7 39 39 39 40 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 2 2 18 18 18 4 4 4 16 16 16 19 19 19 14 14 14 14 14 14 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 4 5 6 17 41 42 46 46 46 15 37 38 43 44 45 12 32 33 12 32 33 18 39 40 18 39 40 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 7 32 33 7 32 33 7 32 33 16 34 35 16 34 35 16 34 35 3 37 38 3 37 38 3 37 38 1 41 42 1 41 42 1 41 104.9068 -141.8187 -6.2275 -102.0137 134.8201 18.9959 157.9687 37.0624 -91.819 -179.8845 -59.1854 59.429 179.9755 60.8065 -60.8524 -174.4094 -54.0017 62.749 47.5746 167.9822 -75.2671 163.0818 -74.8812 43.9401 -58.9549 63.0821 -178.0966 -179.8013 -57.8289 58.0377 58.0483 -179.9793 -64.1127 -57.8438 64.1286 179.9952 178.6534 56.8596 -59.0115 -59.2356 178.9705 63.0994 56.7083 -65.0856 179.0433 179.2279 57.2436 -58.7065 57.2811 -64.7032 179.3467 -58.593 179.4227 63.4726 -179.5102 58.7184 -58.039 -57.7964 -179.5678 63.6748 58.3382 -63.4332 179.8094 -179.9151 -57.85 57.9522 -57.8734 64.1917 179.9939 57.9437 -179.9912 -64.189 179.2671 59.9387 -56.4081 -59.0927 -178.4211 65.2321 57.104 -62.2244 -178.5713 179.7526 58.4516 -58.9532 57.9711 -63.3299 179.2652 -58.3667 -179.6678 62.9274 179.9171 59.6598 -59.835 -57.9613 -178.2186 62.2866 57.778 -62.4794 178.0258 -174.3836 -53.6886 66.7219 60.4513 -178.8537 -58.4431 -56.3601 64.3349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2626999999998 AuxInfo=1/0/N:19,9,8,11,10,13,12,15,14,17,16,18,7,4,5,6,3,1,2/E:(15,16)/CRV:15.1,16.1/rA:46SSOOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;s2;;;s8;s8;s9;s10;s11;s7s12;s13;s3s15;s7;s1s17;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s17;s17;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.056465 0.000000 16.414283 17.004515 0.000000 2.820308 1.679105 16.022428 0.000000 2.872120 1.424322 18.312833 2.475081 0.000000 2.870018 1.421959 16.718390 2.492040 2.512800 0.000000 4.067191 4.868963 12.402115 4.428527 6.214167 4.774254 0.000000 9.027328 9.670322 7.399015 8.819745 10.997727 9.443331 5.004260 0.000000 10.263283 10.903128 6.210512 9.918856 12.181981 10.765896 6.333082 1.534652 0.000000 7.729889 8.404232 8.722951 7.480450 9.683773 8.328162 3.838454 1.534761 2.535817 0.000000 11.553673 12.172271 4.864777 11.252505 13.489823 11.921430 7.538759 2.534823 1.534574 3.900120 0.000000 6.509942 7.194161 9.931452 6.469324 8.533765 7.008095 2.472387 2.532773 3.898313 1.533591 5.067594 0.000000 12.797789 13.415998 3.728992 12.396734 14.693308 13.240377 8.851066 3.900305 2.535989 5.071805 1.534790 6.395326 0.000000 5.203947 5.941553 11.241328 5.140730 7.216297 5.978091 1.496697 3.896975 5.066662 2.530847 6.393148 1.537130 7.602651 0.000000 14.078462 14.680817 2.336422 13.718041 15.990866 14.414145 10.068525 5.064755 3.895760 6.392482 2.529935 7.597523 1.531616 8.906794 0.000000 15.323414 15.926751 1.450975 14.885415 17.202761 15.724363 11.367085 6.387404 5.062666 7.598477 3.890094 8.904245 2.526685 10.129324 1.529193 0.000000 2.742934 3.605862 13.702189 3.162366 4.865002 3.846959 1.496599 6.321442 7.543559 5.008112 8.843049 3.820148 10.079338 2.478567 11.365992 12.605809 0.000000 1.821817 3.030459 14.813605 3.360002 4.283594 3.138685 2.431238 7.422966 8.747090 6.239644 9.954447 4.896721 11.267182 3.776347 12.482345 13.783177 1.527335 0.000000 17.706638 18.296799 1.436983 17.264910 19.584316 18.048164 13.723363 8.723493 7.455647 9.988525 6.193494 11.253761 4.925407 12.517768 3.675642 2.415018 14.990227 16.138372 0.000000 9.186758 9.631721 7.467838 8.799747 10.986287 9.262969 5.141421 1.107230 2.176346 2.177130 2.764652 2.765341 4.193675 4.192731 5.182109 6.569181 6.493319 7.540907 8.826426 0.000000 9.114112 9.922254 7.470776 9.230508 11.273731 9.660084 5.106178 1.107491 2.176404 2.176490 2.766536 2.762518 4.194126 4.192232 5.184202 6.569864 6.500922 7.441946 8.828144 1.765746 0.000000 10.298939 11.102644 6.413302 10.118574 12.341210 11.086851 6.506778 2.176221 1.107179 2.767851 2.176193 4.192760 2.766947 5.186655 4.191114 5.183316 7.637597 8.852916 7.573785 3.093388 2.538803 0.000000 10.361634 10.842046 6.412078 9.725066 12.077262 10.741296 6.533294 2.176478 1.107090 2.766779 2.176205 4.193782 2.767863 5.185372 4.190823 5.184155 7.629465 8.935016 7.573677 2.540960 3.093673 1.766359 0.000000 7.778003 8.662206 8.867383 7.743717 9.883982 8.739934 4.119513 2.175329 2.765315 1.107566 4.193126 2.176098 5.189741 2.763492 6.575523 7.678099 5.149330 6.388107 10.075834 3.093398 2.538600 2.534769 3.088266 0.000000 7.860625 8.325033 8.866938 7.221829 9.552041 8.296101 4.160707 2.175737 2.766702 1.107197 4.193538 2.177580 5.191251 2.761514 6.575802 7.679530 5.137154 6.500828 10.076406 2.539830 3.093197 3.091827 2.535314 1.767456 0.000000 11.621841 12.373246 4.972889 11.577273 13.715760 12.093368 7.606776 2.765931 2.176978 4.194728 1.107453 5.186139 2.176275 6.577567 2.760861 4.183157 8.972418 9.968642 6.339987 3.086543 2.534915 2.540690 3.093910 4.393734 4.735281 0.000000 11.678361 12.141038 4.970298 11.235971 13.479789 11.778631 7.630484 2.767061 2.177045 4.194712 1.107395 5.187971 2.176330 6.577398 2.759429 4.182989 8.966421 10.042636 6.338741 2.534231 3.091319 3.093960 2.540216 4.734976 4.392843 1.765516 0.000000 6.731844 7.146925 9.979857 6.449269 8.524308 6.766697 2.740034 2.760651 4.191602 2.177246 5.183248 1.106834 6.576724 2.184550 7.673307 9.033629 4.101686 5.074471 11.331340 2.530317 3.078165 4.733135 4.396203 3.094421 2.547718 5.358352 5.064527 0.000000 6.621050 7.523484 9.994454 7.013560 8.880007 7.293834 2.667103 2.774833 4.200561 2.180827 5.197208 1.109510 6.587007 2.174825 7.687163 9.044543 4.102804 4.917889 11.343966 3.102076 2.541442 4.396535 4.742582 2.538647 3.098819 5.076350 5.379811 1.766108 0.000000 12.826266 13.578836 4.057415 12.557665 14.825905 13.502676 8.975867 4.193974 2.767357 5.191768 2.175617 6.578621 1.107470 7.683145 2.175250 2.760897 10.149865 11.349173 5.102531 4.734591 4.391805 2.535883 3.092638 5.070650 5.372359 2.537928 3.093047 6.934156 6.712774 0.000000 12.876196 13.365869 4.056080 12.241615 14.606033 13.219970 8.994857 4.193941 2.766063 5.190350 2.175725 6.579030 1.107443 7.681585 2.175213 2.761887 10.143167 11.413161 5.102514 4.393613 4.735020 3.089066 2.535517 5.367829 5.070830 3.093098 2.539470 6.708572 6.944728 1.768383 0.000000 5.275111 6.302175 11.355219 5.517413 7.483196 6.541826 2.119280 4.193410 5.186716 2.764579 6.577902 2.182804 7.682984 1.113247 9.040639 10.190229 2.753788 4.018261 12.588682 4.737352 4.393774 5.066285 5.365016 2.531524 3.087660 6.708205 6.937162 3.104561 2.537350 7.602166 7.803651 0.000000 5.385566 5.812444 11.365966 4.740642 7.023241 5.913578 2.186259 4.202017 5.200445 2.777218 6.588374 2.185777 7.696937 1.111510 9.051787 10.204168 2.719846 4.182363 12.601336 4.397382 4.744123 5.384623 5.079492 3.108229 2.544203 6.946930 6.714019 2.550021 3.100099 7.823057 7.614993 1.786085 0.000000 14.150183 14.862707 2.541234 14.000597 16.196946 14.570594 10.134886 5.199659 4.206722 6.592419 2.776791 7.692435 2.187585 9.055960 1.108723 2.165055 11.482610 12.509005 3.905332 5.373891 5.079886 4.408919 4.747330 6.722352 6.949250 2.544983 3.093557 7.806560 7.621321 2.552870 3.102681 9.152621 9.331553 0.000000 14.196315 14.670443 2.538152 13.720163 15.997947 14.311540 10.152804 5.200794 4.206600 6.592224 2.777976 7.693956 2.187605 9.055638 1.108734 2.164981 11.477773 12.568002 3.904033 5.078949 5.379298 4.747510 4.406885 6.948870 6.720732 3.097795 2.544730 7.609215 7.826709 3.102734 2.551960 9.320681 9.159541 1.759785 0.000000 4.403591 4.851390 12.394866 4.476901 6.257539 4.471446 1.027089 5.060223 6.467286 4.078741 7.563545 2.619541 8.937042 2.081438 10.077355 11.425360 2.077847 2.720381 13.744071 4.974291 5.192697 6.805059 6.639064 4.596378 4.345565 7.652355 7.506342 2.449600 2.866193 9.184115 9.061695 2.974852 2.549744 10.158533 10.049841 0.000000 15.473327 15.966819 2.090386 14.840328 17.212006 15.785092 11.559975 6.646191 5.262282 7.760754 4.251173 9.115885 2.831385 10.272282 2.202566 1.102739 12.740617 13.984133 2.672653 6.766814 6.997856 5.447140 5.148161 7.885828 7.683371 4.782472 4.437798 9.203808 9.383924 3.163289 2.612870 10.368085 10.227421 3.103732 2.541881 11.599845 0.000000 15.432820 16.151003 2.090604 15.109698 17.404857 16.028782 11.546400 6.647517 5.265204 7.763803 4.252111 9.117019 2.833964 10.275479 2.202499 1.102733 12.747967 13.932361 2.671253 6.998280 6.766231 5.150422 5.453039 7.685076 7.892323 4.436376 4.782989 9.373861 9.211008 2.614786 3.168868 10.216570 10.388838 2.539785 3.103453 11.698807 1.805031 0.000000 2.940854 3.150000 13.949191 2.298570 4.385442 3.427855 2.192066 6.639526 7.798369 5.300033 9.122435 4.222185 10.315241 2.872241 11.623382 12.830505 1.116274 2.192474 15.217270 6.706430 6.980154 7.972335 7.731873 5.553279 5.202085 9.373332 9.170655 4.332797 4.734182 10.447670 10.264434 3.317573 2.672129 11.836607 11.676979 2.437053 12.873477 13.025132 0.000000 2.923856 4.111401 13.750300 3.554215 5.180350 4.652259 2.136078 6.468654 7.556434 5.055074 8.933580 4.093154 10.075420 2.624159 11.425048 12.592514 1.114384 2.180372 14.994548 6.812495 6.646391 7.494343 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0.93300 0.04397 0.13104 0.25064 1.17427 0.81419 0.72568 0.61043 0.85898 0.88054 0.92882 0.05688 0.13104 0.20892 1.17443 0.81413 0.74781 0.60361 0.79535 0.83976 0.95202 0.03547 0.10788 0.23532 1.17434 0.81423 0.73007 0.62962 0.79727 0.88093 0.94844 -0.00687 0.11756 0.22545 1.17433 0.81408 0.72096 0.81271 0.78677 0.91374 0.95759 0.08397 0.18528 0.28633 1.17433 0.81431 0.75198 0.64278 0.75816 0.93834 0.95803 0.08198 0.19236 0.18851 0.51522 0.28634 0.51495 0.28468 0.51531 0.28628 0.51538 0.28676 0.51470 0.28876 0.51512 0.29043 0.51499 0.28429 0.51504 0.28478 0.51507 0.29581 0.51130 0.26915 0.51513 0.29018 0.51515 0.29038 0.51436 0.27154 0.51595 0.29400 0.51149 0.27294 0.51147 0.27304 0.50958 0.24507 0.51975 0.28751 0.51974 0.28746 0.50732 0.21977 0.51091 0.27031 0.49791 0.19859 0.50057 0.20152 0.51605 0.25287 0.51987 0.28080 0.51986 0.28072 0.47192 0.11838 -3.6548 -2.8868 0.5070 4.6849 -171.6483 -134.0735 -129.7044 5.6900 -1.1000 -5.1317 -26.5062 11.0685 15.4377 5.6900 -1.1000 -5.1317 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11.725996 9.303696 5.070500 0.000000 10.414258 11.501830 6.354306 11.515517 13.083207 10.693346 6.414046 1.545304 0.000000 7.855195 8.952621 8.914154 8.986289 10.536602 8.229071 3.871189 1.545216 2.579469 0.000000 11.699219 12.737215 4.996352 12.854736 14.295160 11.827711 7.650842 2.580725 1.545049 3.962408 0.000000 6.580995 7.616578 10.153873 7.852363 9.171000 6.835787 2.493053 2.577597 3.960327 1.545114 5.158180 0.000000 12.980363 14.064994 3.820548 14.067005 15.643284 13.206318 8.978676 3.963251 2.580401 5.159813 1.545420 6.504056 0.000000 5.319705 6.448493 11.470682 6.521547 8.030241 5.892055 1.474044 3.950993 5.146666 2.567400 6.494016 1.541037 7.726781 0.000000 14.261789 15.305054 2.422248 15.395802 16.862446 14.367547 10.224895 5.155187 3.959061 6.501438 2.574513 7.732472 1.545594 9.052888 0.000000 15.530047 16.612871 1.467436 16.608650 18.188160 15.720236 11.529030 6.485297 5.140557 7.719922 3.940394 9.047002 2.560181 10.286724 1.531292 0.000000 2.829024 4.078318 13.965006 4.328672 5.618593 3.885166 1.466663 6.408452 7.661924 5.085181 8.976896 3.857493 10.240373 2.522955 11.544637 12.798995 0.000000 1.868123 3.227250 15.004304 4.104710 4.594680 3.126308 2.444875 7.452394 8.811340 6.276915 10.022544 4.891407 11.365732 3.809088 12.589308 13.907927 1.541101 0.000000 17.941999 19.015550 1.459871 19.023840 20.584962 18.088350 13.934928 8.874943 7.565410 10.143999 6.303448 11.447036 4.986713 12.710370 3.752168 2.430602 15.219416 16.305247 0.000000 9.336453 10.118278 7.657312 10.316117 11.661062 9.105888 5.210142 1.110050 2.180448 2.181285 2.810715 2.817184 4.256327 4.251196 5.277196 6.671292 6.607006 7.585398 8.998529 0.000000 9.131871 10.306443 7.644259 10.640173 11.816102 9.456603 5.177193 1.109908 2.179499 2.179707 2.808033 2.795496 4.246111 4.231094 5.267262 6.656466 6.542003 7.422008 8.983167 1.776084 0.000000 10.406402 11.698898 6.540169 11.680525 13.275432 11.024892 6.578584 2.179272 1.110295 2.805765 2.179644 4.239686 2.803355 5.254013 4.244417 5.253343 7.725890 8.899598 7.658670 3.095251 2.533705 0.000000 10.589881 11.537068 6.551716 11.389531 13.141267 10.729185 6.607966 2.181071 1.110205 2.809633 2.180427 4.257156 2.814632 5.273432 4.253125 5.268084 7.784420 9.039840 7.672779 2.536747 3.095766 1.776272 0.000000 7.862452 9.219943 9.034800 9.209252 10.790328 8.670678 4.156081 2.178014 2.796824 1.110110 4.240432 2.179772 5.261396 2.792834 6.667042 7.781473 5.197936 6.418908 10.199732 3.094872 2.539196 2.564417 3.117724 0.000000 8.076896 8.984657 9.064080 8.812510 10.595419 8.260128 4.172042 2.179857 2.816038 1.109939 4.256193 2.184008 5.289992 2.802330 6.692046 7.814949 5.257386 6.582341 10.233751 2.529639 3.094957 3.142158 2.589651 1.776783 0.000000 11.691310 12.840674 5.105210 13.099732 14.361963 11.940378 7.715926 2.804393 2.180184 4.246601 1.109894 5.264631 2.179178 6.663342 2.799568 4.224782 9.067337 9.993820 6.462801 3.126151 2.574086 2.539127 3.095899 4.435869 4.786550 0.000000 11.866573 12.706274 5.107515 12.851689 14.251367 11.682026 7.753220 2.816808 2.180972 4.257258 1.109885 5.290742 2.179541 6.688661 2.800567 4.228195 9.128327 10.131704 6.465506 2.590467 3.141792 3.095926 2.532612 4.782039 4.449136 1.775754 0.000000 6.838332 7.530053 10.226987 7.818147 9.068648 6.543802 2.740958 2.810680 4.257391 2.179542 5.287023 1.110827 6.698394 2.178962 7.826330 9.194193 4.158371 5.069977 11.556638 2.593568 3.121985 4.783559 4.459881 3.095262 2.534530 5.451221 5.183909 0.000000 6.578964 7.804979 10.206968 8.259895 9.290865 7.050709 2.713551 2.816206 4.251835 2.187052 5.280718 1.107355 6.682467 2.167703 7.811055 9.172098 4.079798 4.850892 11.532631 3.153429 2.577578 4.432474 4.793309 2.541094 3.102231 5.151514 5.478387 1.779488 0.000000 12.964536 14.217704 4.133321 14.194873 15.795142 13.467328 9.088042 4.243754 2.805745 5.269864 2.178226 6.669488 1.110367 7.790808 2.184891 2.794686 10.279639 11.424555 5.139602 4.783646 4.429172 2.570422 3.138142 5.134793 5.466091 2.532409 3.093784 7.036587 6.789009 0.000000 13.124565 14.098021 4.134577 13.967722 15.696263 13.240322 9.121386 4.253450 2.807618 5.279965 2.179082 6.691729 1.110305 7.814066 2.185026 2.797982 10.335133 11.547117 5.141214 4.453306 4.783145 3.123042 2.584796 5.438249 5.174407 3.094113 2.533821 6.833055 7.042031 1.777186 0.000000 5.313142 6.801913 11.577468 6.821232 8.345751 6.481563 2.097786 4.248916 5.274859 2.813929 6.679280 2.179769 7.810351 1.108451 9.185160 10.348020 2.731048 4.018301 12.769306 4.793349 4.429465 5.145820 5.465163 2.582002 3.152310 6.792477 7.045503 3.096163 2.514095 7.715809 7.941137 0.000000 5.651517 6.509511 11.578113 6.291039 8.124218 5.957338 2.157364 4.233696 5.257162 2.784813 6.669163 2.182872 7.802401 1.118089 9.181613 10.346438 2.863060 4.308066 12.770841 4.440637 4.764216 5.424292 5.145502 3.098336 2.556485 7.013381 6.808448 2.546630 3.092654 7.909627 7.729886 1.783540 0.000000 14.266251 15.402111 2.633139 15.611232 16.930027 14.471368 10.284859 5.282457 4.258173 6.689340 2.816042 7.815267 2.188018 9.185961 1.107242 2.156792 11.625986 12.577667 4.006086 5.463306 5.158940 4.449833 4.796393 6.803537 7.051199 2.584923 3.136361 7.949531 7.736162 2.545248 3.103474 9.278426 9.444842 0.000000 14.415747 15.295857 2.631333 15.408538 16.842103 14.264822 10.318383 5.294204 4.262079 6.700588 2.820348 7.838286 2.188321 9.209235 1.107230 2.156539 11.678836 12.693306 4.003480 5.181150 5.470333 4.792080 4.455810 7.038061 6.830290 3.141664 2.590746 7.774418 7.963536 3.103586 2.543103 9.469762 9.297949 1.777579 0.000000 4.480084 5.086891 12.680470 5.593118 6.604768 4.188243 1.027860 5.158377 6.584639 4.147564 7.710100 2.674833 9.103425 2.111385 10.270557 11.627627 2.106280 2.695232 14.006365 5.080517 5.279731 6.908566 6.761020 4.661320 4.406507 7.784462 7.667767 2.493034 2.916566 9.331492 9.235957 2.984641 2.606115 10.337777 10.256052 0.000000 15.691091 16.679874 2.124610 16.563983 18.272758 15.786411 11.679531 6.703151 5.295521 7.839501 4.261714 9.221015 2.822664 10.391948 2.189365 1.114949 12.914814 14.095974 2.690559 6.832648 7.046590 5.469066 5.186170 7.941919 7.775749 4.791395 4.449354 9.329184 9.474865 3.153130 2.601453 10.487440 10.331196 3.092986 2.522861 11.769428 0.000000 15.553697 16.780356 2.124580 16.757188 18.356550 15.977326 11.651130 6.695147 5.294042 7.831522 4.259901 9.202721 2.823932 10.372836 2.189271 1.114970 12.868153 13.992075 2.692435 7.053063 6.805445 5.169627 5.487494 7.733931 7.975104 4.441943 4.792794 9.478950 9.283260 2.599269 3.160292 10.314541 10.467356 2.521740 3.092704 11.843132 1.802282 0.000000 3.011294 3.696167 14.380020 3.548707 5.294851 3.532334 2.176587 6.867886 8.055176 5.493035 9.410553 4.379397 10.628021 2.983370 11.965391 13.184329 1.114746 2.176689 15.609131 6.983879 7.156318 8.176043 8.028915 5.682633 5.443198 9.617575 9.503195 4.540317 4.822683 10.712177 10.611124 3.316797 2.899338 12.139416 12.053869 2.557927 13.210408 13.291456 0.000000 2.984112 4.707430 13.958391 4.786661 6.167919 4.804348 2.093287 6.513645 7.645690 5.113205 9.022103 4.089661 10.200033 2.665304 11.555519 12.744706 1.106838 2.181011 15.166796 6.886967 6.620649 7.551323 7.789114 4.987844 5.318390 9.095615 9.303365 4.643555 4.258379 10.120952 10.309758 2.405871 3.038528 11.623658 11.791791 2.988131 12.873323 12.719277 1.784607 0.000000 2.441032 4.086557 14.769194 5.139333 5.272732 3.960162 2.677320 7.321846 8.706286 6.262807 9.841336 4.857579 11.208703 3.988928 12.376435 13.717316 2.205961 1.105720 16.086276 7.516657 7.128990 8.744817 9.067120 6.336768 6.744915 9.692715 9.997783 5.124723 4.568213 11.228135 11.494371 4.077726 4.723239 12.270019 12.518507 2.974421 13.990849 13.767330 3.113039 2.575145 0.000000 2.434886 2.828503 15.199290 3.951373 4.191092 2.254210 2.762768 7.667319 9.089326 6.593301 10.228236 5.130532 11.623396 4.214574 12.790218 14.152243 2.192454 1.110805 16.531592 7.639806 7.665937 9.305907 9.287991 6.906757 6.850718 10.219975 10.217725 5.066688 5.137094 11.783836 11.783573 4.670486 4.626939 12.794896 12.799157 2.583879 14.322535 14.320127 2.510897 3.104842 1.793787 0.000000 18.735226 19.779951 2.062937 19.850539 21.333948 18.806041 14.708535 9.639398 8.406741 10.972490 7.059131 12.216315 5.852467 13.531247 4.485183 3.353899 16.026923 17.062691 1.101555 9.700293 9.686366 8.551427 8.563479 11.070573 11.101512 7.130105 7.132089 12.277797 12.255653 6.069290 6.069965 13.623765 13.626433 4.587795 4.584733 14.735762 3.678768 3.680228 16.438292 16.009866 16.813742 17.253643 0.000000 18.153075 19.145174 2.136304 19.057456 20.730619 18.215178 14.129706 9.102155 7.739499 10.305128 6.572150 11.653834 5.190405 12.866600 4.118843 2.725166 15.388322 16.536070 1.111911 9.183552 9.339961 7.876680 7.686477 10.393091 10.274893 6.905187 6.672225 11.731608 11.841720 5.406976 5.103938 12.953998 12.830397 4.623921 4.260284 14.192968 2.506848 3.090540 15.703288 15.347075 16.388962 16.746781 1.805146 0.000000 18.036945 19.235687 2.136500 19.228431 20.807465 18.384000 14.108872 9.098751 7.740655 10.301422 6.573267 11.641950 5.192859 12.853636 4.120608 2.725763 15.351718 16.450220 1.111917 9.351569 9.161768 7.673443 7.895158 10.237004 10.429002 6.669590 6.908769 11.853946 11.691469 5.104846 5.412033 12.816573 12.942803 4.264556 4.623103 14.257020 3.088245 2.509571 15.774155 15.220357 16.201099 16.747579 1.805099 1.805066 0.000000 4.176309 2.359869 18.580359 1.003747 2.806937 3.234454 6.451670 11.155641 12.336076 9.835136 13.660298 8.710402 14.868871 7.415855 16.186899 17.397236 5.289355 5.025976 19.802205 11.085256 11.499525 12.541898 12.166582 10.103841 9.609444 13.936079 13.610140 8.603663 9.149756 15.032792 14.732505 7.765252 7.125847 16.430475 16.159747 6.412191 17.319719 17.577935 4.472044 5.781607 6.047767 4.754625 20.623863 19.806558 20.035648 0.000000 1.4933879 0.0368112 0.0366025 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= 226 227 228 228 228 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 75169 LenC2= 10017 LenP2D= 30086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.31D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 219 219 219 219 223 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1622.93755847232 -1622.66382840120 0.273730071119 -1623.40198446354 -0.738156062335 -1621.02052286678 2.381461596759 -1623.61021488387 -2.589692017089 -1623.69191175222 -0.081696868359 -1623.71204697809 -0.020135225863 -1623.71514531252 -0.003098334435 -1623.71533127277 -0.000185960248 -1623.71540264356 -0.000071370793 -1623.71520598136 0.000196662200 -1623.71520479268 0.000001188686 -1623.71520637244 -0.000001579760 -1623.71520648840 -0.000000115964 -1623.71520655930 -0.000000070897 -1623.71520656671 -0.000000007415 -1623.71520656736 -0.000000000646 -1623.71520656741 -0.000000000052 -1623.71520656739 0.000000000025 -1623.71520657 19 1.619673734680e+03 -7.061529306012e+03 2.199182721704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.43791146e+00 -1.13575596e+00 1.99453365e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002978627 -0.020008670 -0.090112944 -0.087175170 -0.066814724 -0.042761680 0.002098771 0.009294462 -0.000889632 -0.054272404 -0.026774212 0.021766831 0.198966956 -0.085989346 0.024131680 -0.043351981 0.202808866 0.069770766 0.003189297 -0.018536090 0.001274147 0.000166593 -0.006078649 0.000314312 -0.000046023 0.006596525 -0.000604524 -0.000096543 0.005396190 0.000281450 -0.000150877 -0.006124120 0.000463783 0.002676670 -0.005851534 -0.003586714 0.000570832 0.005149139 -0.000497797 0.003131527 0.011133247 -0.009486539 0.000560501 -0.006560262 0.000464016 0.000057713 0.018304525 -0.001386930 -0.013539353 0.003664960 0.000632248 -0.017637794 0.012463150 -0.001418303 -0.001092421 0.014526458 -0.001028486 0.000156514 0.000014118 0.002034884 -0.000039738 -0.000410424 -0.001768492 -0.000141411 -0.000138811 -0.001993059 0.000132980 0.000136422 0.002062462 -0.000067024 0.000145037 -0.001707147 -0.000186564 0.000003855 0.001999757 -0.000163034 -0.000439818 -0.001819109 0.000087118 -0.000128267 0.001921692 0.000588882 -0.000022066 0.003190575 0.001178729 -0.002342910 0.000107407 0.000364599 -0.000306736 -0.001808268 0.000598815 -0.000038349 0.001786268 -0.000140855 0.002696246 0.002102139 0.000507312 -0.000674083 0.003741744 -0.000935330 -0.003296585 -0.000659877 -0.000790681 -0.003185305 0.001292367 -0.000719552 0.004382179 0.002570853 0.003714807 -0.005671517 0.004667938 0.003036152 -0.006360934 -0.004232981 0.000471331 0.001238809 -0.003072851 -0.000335093 0.005980934 0.000647671 0.002541324 -0.004052999 0.004320469 0.002710452 -0.004187287 0.000929599 -0.009103877 -0.002600011 0.000839916 -0.004771052 -0.007400672 0.008166217 -0.005797036 -0.008509274 -0.006187917 0.010067313 -0.011431467 0.013542059 0.202808866 0.030136978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1623.82816138004 -1623.82817800106 -0.000016621018 -1623.82811200397 0.000065997096 -1623.82817575477 -0.000063750806 -1623.82817127278 0.000004481993 -1623.82817933799 -0.000008065208 -1623.82817941179 -0.000000073805 -1623.82817942392 -0.000000012129 -1623.82817942599 -0.000000002069 -1623.82817942615 -0.000000000159 -1623.82817942616 -0.000000000008 -1623.82817942615 0.000000000010 -1623.82817943 12 1.617534256617e+03 -6.904303370130e+03 2.122505177155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753637. IVT= 224562 IEndB= 224562 NGot= 939524096 MDV= 363660120 LenX= 363660120 LenY= 363592079 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.310639 -88.121233 -18.810240 -18.801277 -18.800083 -18.755616 -14.013156 -9.945678 -9.944304 -9.937853 -9.937037 -9.932131 -9.904423 -9.900205 -9.895099 -9.893689 -9.892723 -9.891464 -9.888677 -7.901286 -7.719862 -5.921397 -5.920433 -5.917273 -5.744579 -5.739243 -5.727968 -1.005699 -0.924281 -0.924191 -0.909367 -0.848988 -0.747215 -0.736045 -0.719867 -0.692980 -0.664449 -0.645478 -0.624400 -0.605408 -0.582465 -0.560806 -0.550232 -0.530307 -0.518863 -0.517038 -0.478812 -0.463235 -0.451607 -0.437801 -0.430092 -0.428220 -0.424311 -0.423480 -0.412692 -0.410667 -0.396299 -0.390107 -0.375183 -0.369860 -0.368348 -0.365060 -0.358177 -0.343029 -0.341558 -0.336168 -0.328702 -0.320862 -0.311859 -0.310907 -0.298205 -0.293207 -0.291442 -0.285559 -0.284453 -0.282739 -0.278055 -0.273295 -0.269660 -0.267704 -0.258316 -0.258036 -0.226979 -0.198320 -0.195795 -0.183220 -0.103853 -0.044467 -0.018900 0.019539 0.045005 0.052831 0.056271 0.074477 0.078904 0.082547 0.083662 0.096433 0.101063 0.105448 0.110652 0.119306 0.127463 0.131611 0.136517 0.142022 0.144888 0.151133 0.151998 0.155327 0.164203 0.170053 0.172145 0.176900 0.177328 0.179515 0.182635 0.186482 0.190172 0.192166 0.198540 0.203251 0.207575 0.214841 0.224691 0.226423 0.229670 0.237741 0.241222 0.246800 0.255564 0.258216 0.268872 0.274346 0.281915 0.289435 0.295471 0.301662 0.303756 0.311529 0.319417 0.322633 0.327624 0.337742 0.346600 0.351012 0.360621 0.366887 0.372633 0.377591 0.389970 0.401597 0.412446 0.420566 0.442926 0.447018 0.452314 0.460147 0.462300 0.480022 0.482523 0.489898 0.497619 0.499270 0.513668 0.521868 0.530705 0.536810 0.543309 0.549286 0.572286 0.593204 0.600496 0.616021 0.626587 0.657174 0.669265 0.697727 0.716481 0.718004 0.745294 0.748770 0.768683 0.775036 0.786997 0.808171 0.827212 0.829516 0.852189 0.858901 0.861724 0.873558 0.900629 0.908513 0.934868 0.950660 0.961772 0.965510 0.976145 0.977165 0.986550 0.996252 1.003214 1.013052 1.013623 1.023313 1.040466 1.063867 1.071306 1.084354 1.100317 1.109501 1.122844 1.125547 1.139390 1.149103 1.161791 1.167459 1.169571 1.174346 1.183026 1.199100 1.218138 1.245599 1.284088 1.293916 1.331534 1.355546 1.419682 1.504067 1.522550 1.562510 1.723985 4.977929 5.021412 5.028697 5.105625 5.125788 5.171143 7.093127 7.334854 22.466982 22.500097 22.520505 22.537812 22.563316 22.589933 22.604000 22.625096 22.650385 22.669147 22.680184 22.685826 31.476243 41.333483 41.364508 41.424527 41.531374 191.283936 191.562290 121.098364 121.096423 29.119449 29.118736 29.118618 29.118500 22.048604 15.956177 15.958799 15.959001 15.959474 15.958884 15.957582 15.958208 15.958109 15.958407 15.958112 15.958046 15.957176 18.407241 18.395778 17.469559 17.475532 17.478721 17.455421 17.461818 17.477492 2.614074 2.781064 2.489360 2.890412 1.765372 1.581288 1.440849 1.449022 1.514127 1.781919 2.148882 2.065207 1.919569 1.617218 1.488187 1.706651 1.360278 1.263651 1.211038 2.277061 1.156101 1.581412 0.883752 1.360425 1.237143 2.041396 1.865902 1.348448 1.057541 1.196941 1.038736 1.380937 1.216059 1.924152 1.241879 1.185090 1.209740 1.324308 1.238023 1.501438 1.357610 1.170454 1.429302 1.210553 1.091211 2.215296 1.179950 2.322916 1.054451 1.012364 2.268352 1.662587 2.260080 2.077085 2.444255 1.926670 2.160205 1.730899 2.850422 3.269229 3.220485 2.365521 2.667803 1.570266 1.611835 1.239880 1.003837 1.018443 1.062210 1.059734 1.336836 1.276537 1.175751 1.171686 1.462025 1.231772 1.197900 1.249438 1.083707 1.218020 1.115611 1.237422 1.136350 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0.94676 0.02745 0.11606 0.22255 1.17434 0.81429 0.73437 0.59733 0.80477 0.88374 0.94043 0.00233 0.11097 0.20383 1.17435 0.81412 0.71717 0.82986 0.79618 0.89760 0.94643 0.11125 0.18272 0.29125 1.17437 0.81434 0.74797 0.65783 0.76286 0.91624 0.94958 0.09180 0.18937 0.19422 0.51365 0.29089 0.51360 0.29050 0.51369 0.29325 0.51376 0.29204 0.51332 0.29473 0.51348 0.29237 0.51364 0.29057 0.51365 0.29001 0.51299 0.29673 0.51216 0.26836 0.51356 0.29686 0.51360 0.29628 0.51461 0.26673 0.51161 0.28713 0.51199 0.27564 0.51198 0.27550 0.50105 0.22524 0.51484 0.30002 0.51482 0.29994 0.50897 0.26117 0.51314 0.26732 0.50270 0.20011 0.49565 0.19433 0.51410 0.25317 0.51257 0.28908 0.51257 0.28907 0.47356 0.14801 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 46 S S O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.094614 0.970751 -0.269663 -0.560343 -0.497796 -0.504138 -0.279958 -0.381573 -0.382612 -0.370215 -0.378647 -0.397958 -0.377466 -0.368482 -0.388733 -0.281533 -0.266397 -0.760934 -0.498588 0.195459 0.195899 0.193063 0.194202 0.191949 0.194147 0.195788 0.196332 0.190273 0.219477 0.189578 0.190121 0.218668 0.201255 0.212366 0.212526 0.273716 0.185145 0.185232 0.229869 0.219532 0.297189 0.310021 0.232732 0.198347 0.198361 0.378424 0.00000 -2.07948508e+00 -1.12851434e+00 9.51961936e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2855 -2.8684 0.2420 6.0186 -180.9540 -139.0006 -130.2392 4.2388 4.4506 -2.9420 -30.8894 11.0640 19.8254 4.2388 4.4506 -2.9420 -890.9084 11.1564 13.6382 -94.6349 -262.5284 82.3350 -58.3827 -7.8502 -2.7980 -26.6491 -36922.6618 -538.7191 -608.6764 217.0616 859.0963 40.5312 -32.1051 211.1707 -48.3121 -6189.6481 -5555.8823 -183.8220 -308.2269 20.0620 -59.4768 0 -1623.8281794 2.01E-9 1.763E-5 -22.9655053,8.2258005,14.7397048,3.1514463,3.3089192,-2.187268 C01 [X(C12H27N1O4S2)] -2.0794851 -1.1285143 0.0951962 @ -0.000014878 0.000001869 -0.000058927 0.000069085 0.000101243 0.000049090 0.000008013 -0.000022169 -0.000002108 0.000009821 -0.000054066 0.000038504 -0.000073565 -0.000029818 -0.000024076 0.000017657 -0.000028674 -0.000005054 0.000006949 -0.000045856 0.000015171 0.000002238 0.000001400 0.000000480 -0.000004173 0.000001413 -0.000001868 0.000001556 0.000000372 -0.000001101 0.000004740 0.000000326 -0.000000006 -0.000010318 0.000008931 -0.000001156 -0.000004193 0.000000424 -0.000001436 0.000020356 0.000013743 -0.000006074 0.000007991 -0.000000821 -0.000001851 -0.000027259 0.000023111 0.000000547 -0.000047013 -0.000001307 0.000006717 0.000022767 0.000005671 -0.000003879 0.000010130 0.000014523 0.000000057 -0.000001424 -0.000000635 0.000000862 0.000001662 0.000001191 0.000003260 -0.000000561 0.000002632 -0.000002654 0.000001804 -0.000001251 0.000000621 -0.000002472 0.000002640 -0.000002443 0.000001873 -0.000002478 0.000001361 0.000000211 0.000001273 0.000001961 -0.000001275 0.000001029 0.000000550 0.000000506 0.000000576 0.000000115 0.000003796 -0.000001344 0.000002992 -0.000000075 0.000002390 -0.000001927 0.000000977 0.000001175 0.000000212 0.000003502 0.000002096 0.000000647 -0.000005863 0.000000304 -0.000000538 0.000001664 0.000003564 0.000001262 -0.000002475 0.000002748 0.000000665 -0.000002501 -0.000009927 -0.000007641 0.000004080 -0.000002475 -0.000000517 0.000002335 0.000002919 -0.000004446 0.000007013 0.000005850 -0.000006768 -0.000002115 0.000001419 0.000000799 0.000007058 -0.000004096 0.000003214 -0.000001060 0.000001118 0.000003856 -0.000001181 0.000002520 -0.000000144 -0.000000598 0.000000014 0.000000065 -0.000001350 0.000002001 -0.000003328 -0.000013436 -0.000005568 0.000004933 286.2626999999998 AuxInfo=1/0/N:19,9,8,11,10,13,12,15,14,17,16,18,7,3,1;4,5,6,2/E:;(2,3)/CRV:15.1;2.1,3.1,4.3/rA:46S1S3OOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s10;s11;s7s12;s13;s3s15;s7;s1s17;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s17;s17;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000210335 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C12H27NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2626999999998 0 1 AuxInfo=1/0/N:19,9,8,11,10,13,12,15,14,17,16,18,7,3,1;4,5,6,2/E:;(2,3)/CRV:15.1;2.1,3.1,4.3/rA:46S1S3OOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s10;s11;s7s12;s13;s3s15;s7;s1s17;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s17;s17;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30020.inp" -scrdir="/scratch/" chk=000210335-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210335 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000247 0.000073 0.105967 0.024909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.673380e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.4357619858 260 588 260 85 85 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 46 46 46 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 0 286.2626999999998 AuxInfo=1/0/N:19,9,8,11,10,13,12,15,14,17,16,18,7,3,1;4,5,6,2/E:;(2,3)/CRV:15.1;2.1,3.1,4.3/rA:46S1S3OOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s10;s11;s7s12;s13;s3s15;s7;s1s17;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s17;s17;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.486319 0.000000 16.676790 17.721253 0.000000 3.282621 1.863542 17.799774 0.000000 3.525933 1.618158 19.276695 2.805848 0.000000 3.340824 1.625537 16.761825 2.824721 2.790084 0.000000 4.129720 5.181187 12.646187 5.549502 6.724335 4.585055 0.000000 9.135040 10.168433 7.576793 10.329223 11.725997 9.303697 5.070501 0.000000 10.414259 11.501830 6.354305 11.515518 13.083208 10.693347 6.414047 1.545304 0.000000 7.855196 8.952621 8.914153 8.986289 10.536603 8.229071 3.871189 1.545216 2.579469 0.000000 11.699220 12.737215 4.996351 12.854736 14.295160 11.827711 7.650843 2.580725 1.545050 3.962408 0.000000 6.580995 7.616577 10.153872 7.852362 9.171000 6.835788 2.493053 2.577598 3.960328 1.545115 5.158180 0.000000 12.980364 14.064994 3.820547 14.067005 15.643284 13.206319 8.978676 3.963251 2.580401 5.159813 1.545420 6.504057 0.000000 5.319706 6.448493 11.470681 6.521548 8.030241 5.892056 1.474044 3.950993 5.146666 2.567401 6.494016 1.541037 7.726781 0.000000 14.261789 15.305054 2.422247 15.395802 16.862447 14.367548 10.224896 5.155186 3.959061 6.501438 2.574513 7.732472 1.545595 9.052888 0.000000 15.530048 16.612871 1.467435 16.608650 18.188160 15.720237 11.529030 6.485296 5.140557 7.719922 3.940394 9.047003 2.560181 10.286724 1.531292 0.000000 2.829025 4.078317 13.965005 4.328671 5.618593 3.885166 1.466662 6.408452 7.661924 5.085181 8.976896 3.857493 10.240373 2.522955 11.544637 12.798995 0.000000 1.868123 3.227250 15.004303 4.104710 4.594681 3.126308 2.444874 7.452394 8.811340 6.276915 10.022544 4.891406 11.365732 3.809088 12.589308 13.907927 1.541101 0.000000 17.941999 19.015549 1.459872 19.023839 20.584962 18.088350 13.934929 8.874942 7.565409 10.143998 6.303447 11.447036 4.986713 12.710369 3.752168 2.430602 15.219415 16.305247 0.000000 9.336453 10.118278 7.657312 10.316117 11.661063 9.105889 5.210142 1.110050 2.180449 2.181285 2.810715 2.817184 4.256328 4.251196 5.277197 6.671292 6.607006 7.585398 8.998529 0.000000 9.131872 10.306443 7.644258 10.640173 11.816103 9.456604 5.177194 1.109908 2.179499 2.179708 2.808033 2.795496 4.246111 4.231094 5.267262 6.656465 6.542004 7.422008 8.983166 1.776084 0.000000 10.406403 11.698898 6.540168 11.680526 13.275432 11.024892 6.578585 2.179272 1.110295 2.805766 2.179644 4.239687 2.803354 5.254013 4.244417 5.253343 7.725890 8.899598 7.658670 3.095251 2.533705 0.000000 10.589881 11.537067 6.551716 11.389530 13.141267 10.729185 6.607966 2.181071 1.110205 2.809632 2.180427 4.257156 2.814632 5.273431 4.253126 5.268085 7.784419 9.039840 7.672779 2.536747 3.095766 1.776273 0.000000 7.862452 9.219943 9.034800 9.209252 10.790328 8.670678 4.156080 2.178014 2.796824 1.110110 4.240432 2.179772 5.261396 2.792833 6.667042 7.781474 5.197936 6.418907 10.199733 3.094872 2.539196 2.564418 3.117724 0.000000 8.076896 8.984657 9.064080 8.812509 10.595419 8.260128 4.172042 2.179857 2.816038 1.109939 4.256193 2.184009 5.289993 2.802329 6.692047 7.814950 5.257385 6.582340 10.233751 2.529639 3.094958 3.142159 2.589651 1.776783 0.000000 11.691310 12.840674 5.105209 13.099733 14.361964 11.940379 7.715927 2.804393 2.180184 4.246601 1.109894 5.264631 2.179178 6.663342 2.799568 4.224782 9.067337 9.993820 6.462800 3.126152 2.574086 2.539127 3.095900 4.435870 4.786550 0.000000 11.866574 12.706274 5.107514 12.851689 14.251368 11.682027 7.753221 2.816808 2.180973 4.257257 1.109885 5.290743 2.179542 6.688661 2.800567 4.228195 9.128327 10.131704 6.465506 2.590468 3.141792 3.095927 2.532613 4.782040 4.449137 1.775755 0.000000 6.838332 7.530052 10.226987 7.818147 9.068648 6.543802 2.740958 2.810680 4.257392 2.179542 5.287023 1.110827 6.698394 2.178962 7.826331 9.194193 4.158370 5.069976 11.556638 2.593568 3.121986 4.783560 4.459880 3.095261 2.534530 5.451222 5.183909 0.000000 6.578964 7.804979 10.206968 8.259895 9.290865 7.050709 2.713551 2.816207 4.251836 2.187053 5.280718 1.107355 6.682468 2.167703 7.811056 9.172098 4.079798 4.850892 11.532631 3.153429 2.577578 4.432475 4.793309 2.541094 3.102231 5.151514 5.478388 1.779488 0.000000 12.964536 14.217704 4.133321 14.194873 15.795142 13.467329 9.088042 4.243753 2.805744 5.269864 2.178226 6.669488 1.110367 7.790808 2.184891 2.794686 10.279639 11.424555 5.139602 4.783646 4.429171 2.570422 3.138142 5.134793 5.466091 2.532409 3.093784 7.036587 6.789009 0.000000 13.124565 14.098021 4.134577 13.967721 15.696263 13.240322 9.121386 4.253450 2.807617 5.279964 2.179083 6.691730 1.110305 7.814066 2.185027 2.797983 10.335133 11.547117 5.141214 4.453306 4.783144 3.123041 2.584796 5.438249 5.174408 3.094113 2.533821 6.833055 7.042031 1.777187 0.000000 5.313142 6.801913 11.577468 6.821231 8.345751 6.481563 2.097786 4.248916 5.274859 2.813930 6.679281 2.179769 7.810351 1.108451 9.185161 10.348020 2.731048 4.018301 12.769306 4.793349 4.429466 5.145821 5.465163 2.582002 3.152310 6.792477 7.045504 3.096163 2.514095 7.715809 7.941137 0.000000 5.651517 6.509511 11.578113 6.291038 8.124218 5.957339 2.157364 4.233696 5.257162 2.784813 6.669163 2.182872 7.802402 1.118089 9.181613 10.346438 2.863060 4.308066 12.770841 4.440637 4.764216 5.424292 5.145502 3.098335 2.556484 7.013381 6.808448 2.546629 3.092654 7.909627 7.729886 1.783540 0.000000 14.266252 15.402111 2.633139 15.611232 16.930027 14.471369 10.284860 5.282457 4.258173 6.689340 2.816042 7.815267 2.188019 9.185961 1.107242 2.156792 11.625986 12.577667 4.006086 5.463306 5.158940 4.449833 4.796393 6.803538 7.051199 2.584922 3.136361 7.949532 7.736163 2.545249 3.103475 9.278427 9.444842 0.000000 14.415747 15.295857 2.631333 15.408537 16.842103 14.264823 10.318383 5.294204 4.262078 6.700587 2.820348 7.838286 2.188321 9.209234 1.107230 2.156539 11.678836 12.693306 4.003480 5.181149 5.470333 4.792079 4.455810 7.038061 6.830290 3.141664 2.590746 7.774418 7.963536 3.103586 2.543103 9.469762 9.297949 1.777579 0.000000 4.480085 5.086891 12.680469 5.593118 6.604769 4.188244 1.027860 5.158377 6.584639 4.147564 7.710100 2.674832 9.103425 2.111385 10.270557 11.627627 2.106279 2.695232 14.006364 5.080516 5.279731 6.908566 6.761019 4.661319 4.406507 7.784462 7.667767 2.493033 2.916566 9.331491 9.235956 2.984641 2.606114 10.337777 10.256051 0.000000 15.691092 16.679874 2.124609 16.563983 18.272758 15.786412 11.679532 6.703151 5.295521 7.839501 4.261715 9.221015 2.822664 10.391948 2.189365 1.114950 12.914814 14.095974 2.690558 6.832648 7.046590 5.469066 5.186171 7.941919 7.775750 4.791395 4.449354 9.329184 9.474866 3.153131 2.601453 10.487440 10.331196 3.092987 2.522861 11.769428 0.000000 15.553698 16.780356 2.124580 16.757188 18.356550 15.977327 11.651131 6.695147 5.294042 7.831522 4.259902 9.202722 2.823932 10.372836 2.189271 1.114970 12.868154 13.992075 2.692434 7.053063 6.805445 5.169627 5.487494 7.733932 7.975105 4.441943 4.792794 9.478951 9.283261 2.599270 3.160292 10.314541 10.467357 2.521740 3.092704 11.843132 1.802281 0.000000 3.011294 3.696166 14.380020 3.548706 5.294851 3.532334 2.176587 6.867887 8.055177 5.493035 9.410554 4.379397 10.628022 2.983370 11.965392 13.184329 1.114746 2.176689 15.609131 6.983880 7.156318 8.176044 8.028914 5.682632 5.443198 9.617576 9.503196 4.540317 4.822683 10.712177 10.611123 3.316797 2.899338 12.139417 12.053869 2.557927 13.210408 13.291457 0.000000 2.984112 4.707429 13.958391 4.786660 6.167918 4.804347 2.093287 6.513645 7.645690 5.113206 9.022103 4.089661 10.200033 2.665304 11.555519 12.744706 1.106838 2.181010 15.166796 6.886967 6.620650 7.551323 7.789114 4.987844 5.318389 9.095615 9.303365 4.643555 4.258380 10.120952 10.309758 2.405871 3.038528 11.623659 11.791791 2.988131 12.873323 12.719278 1.784607 0.000000 2.441033 4.086557 14.769193 5.139333 5.272732 3.960163 2.677319 7.321846 8.706286 6.262807 9.841336 4.857578 11.208702 3.988928 12.376435 13.717316 2.205961 1.105720 16.086276 7.516657 7.128990 8.744817 9.067119 6.336767 6.744914 9.692715 9.997783 5.124722 4.568212 11.228134 11.494370 4.077726 4.723239 12.270018 12.518507 2.974421 13.990849 13.767330 3.113040 2.575145 0.000000 2.434886 2.828503 15.199290 3.951374 4.191093 2.254211 2.762767 7.667319 9.089326 6.593301 10.228236 5.130532 11.623396 4.214574 12.790218 14.152243 2.192454 1.110805 16.531591 7.639805 7.665937 9.305908 9.287990 6.906757 6.850718 10.219975 10.217726 5.066688 5.137093 11.783836 11.783572 4.670486 4.626939 12.794896 12.799157 2.583879 14.322535 14.320128 2.510897 3.104841 1.793788 0.000000 18.735226 19.779950 2.062938 19.850539 21.333949 18.806041 14.708535 9.639397 8.406741 10.972489 7.059130 12.216315 5.852466 13.531247 4.485182 3.353899 16.026922 17.062691 1.101554 9.700293 9.686366 8.551426 8.563479 11.070573 11.101512 7.130105 7.132089 12.277797 12.255653 6.069290 6.069965 13.623765 13.626432 4.587794 4.584733 14.735761 3.678767 3.680228 16.438292 16.009866 16.813742 17.253643 0.000000 18.153075 19.145173 2.136304 19.057456 20.730619 18.215178 14.129706 9.102154 7.739498 10.305127 6.572150 11.653834 5.190405 12.866600 4.118843 2.725166 15.388322 16.536070 1.111911 9.183552 9.339961 7.876680 7.686477 10.393091 10.274894 6.905186 6.672224 11.731608 11.841720 5.406976 5.103939 12.953998 12.830397 4.623921 4.260284 14.192968 2.506847 3.090539 15.703288 15.347075 16.388961 16.746781 1.805146 0.000000 18.036946 19.235687 2.136501 19.228431 20.807466 18.384001 14.108873 9.098751 7.740655 10.301422 6.573267 11.641951 5.192859 12.853636 4.120608 2.725763 15.351718 16.450220 1.111916 9.351569 9.161768 7.673443 7.895158 10.237004 10.429003 6.669590 6.908769 11.853947 11.691470 5.104846 5.412033 12.816574 12.942803 4.264557 4.623104 14.257020 3.088245 2.509571 15.774155 15.220357 16.201099 16.747579 1.805098 1.805066 0.000000 4.176308 2.359869 18.580358 1.003747 2.806937 3.234454 6.451669 11.155641 12.336076 9.835135 13.660298 8.710401 14.868871 7.415855 16.186899 17.397235 5.289354 5.025975 19.802205 11.085256 11.499525 12.541898 12.166581 10.103840 9.609444 13.936079 13.610140 8.603662 9.149755 15.032791 14.732504 7.765251 7.125846 16.430475 16.159747 6.412191 17.319719 17.577935 4.472043 5.781606 6.047767 4.754625 20.623862 19.806557 20.035648 0.000000 C12H27NO4S2 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 0 286.2626999999998 AuxInfo=1/0/N:19,9,8,11,10,13,12,15,14,17,16,18,7,3,1;4,5,6,2/E:;(2,3)/CRV:15.1;2.1,3.1,4.3/rA:46S1S3OOO1O1NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;;;s8;s8;s9;s10;s11;s7s12;s13;s3s15;s7;s1s17;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s7;s16;s16;s17;s17;s18;s18;s19;s19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4933880 0.0368112 0.0366025 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= 15576 NPrTT= 75169 LenC2= 10017 LenP2D= 30086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.31D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 219 219 219 220 223 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1622.99871556507 -1623.27897087417 -0.280255309099 -1623.12587035296 0.153100521208 -1621.10794010770 2.017930245263 -1621.10798568840 -0.000045580706 -1619.75275876498 1.355226923416 -1595.75907939631 23.993679368672 -1607.70284891567 -11.943769519353 -1621.90463546910 -14.201786553436 -1617.22900780278 4.675627666321 -1623.51686630527 -6.287858502494 -1622.73839054862 0.778475756652 -1622.43395294170 0.304437606922 -1623.61126596347 -1.177313021770 -1623.71324834511 -0.101982381640 -1623.81866615326 -0.105417808154 -1623.79337382299 0.025292330276 -1623.79679216471 -0.003418341719 -1623.81704862205 -0.020256457339 -1623.82454550300 -0.007496880952 -1623.82794724301 -0.003401740010 -1623.82816096986 -0.000213726854 -1623.82817194407 -0.000010974207 -1623.82817410592 -0.000002161848 -1623.82817448690 -0.000000380984 -1623.82817448852 -0.000000001621 -1623.82817448929 -0.000000000768 -1623.82817448954 -0.000000000252 -1623.82817448955 -0.000000000011 -1623.82817449 29 1.617534100919e+03 -6.904303088332e+03 2.122505050937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542710. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 3.04D+04 1.73D+02. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.09D+04 1.33D+01. 138 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.46D+01 8.33D-01. 137 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 3.09D-02 2.87D-02. 64 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 4.35D-06 1.97D-04. 7 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 3.89D-10 2.40D-06. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 7.52D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 625 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 446.041 25.762 177.845 -1.557 0.394 160.539 1957.403 131.312 469.731 -13.952 25.661 322.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2959.400S 2017-11-11T02:29:39.000+01:00 -88.31064 -88.12123 -18.81024 -18.80127 -18.80008 -18.75562 -14.01316 -9.94567 -9.94431 -9.93785 -9.93704 -9.93213 -9.90443 -9.90021 -9.89510 -9.89369 -9.89273 -9.89147 -9.88868 -7.90129 -7.71986 -5.92140 -5.92043 -5.91727 -5.74458 -5.73925 -5.72797 -1.00570 -0.92428 -0.92419 -0.90937 -0.84899 -0.74721 -0.73605 -0.71987 -0.69298 -0.66445 -0.64548 -0.62440 -0.60541 -0.58247 -0.56081 -0.55023 -0.53031 -0.51887 -0.51704 -0.47881 -0.46324 -0.45161 -0.43781 -0.43009 -0.42822 -0.42431 -0.42348 -0.41269 -0.41067 -0.39630 -0.39011 -0.37518 -0.36986 -0.36835 -0.36506 -0.35818 -0.34303 -0.34156 -0.33617 -0.32870 -0.32086 -0.31186 -0.31091 -0.29820 -0.29321 -0.29144 -0.28556 -0.28445 -0.28274 -0.27806 -0.27329 -0.26966 -0.26770 -0.25832 -0.25803 -0.22698 -0.19832 -0.19579 -0.18322 -0.10385 -0.04447 -0.01890 0.01954 0.04501 0.05283 0.05627 0.07447 0.07890 0.08255 0.08366 0.09643 0.10106 0.10545 0.11065 0.11930 0.12747 0.13161 0.13652 0.14202 0.14489 0.15114 0.15200 0.15533 0.16420 0.17005 0.17214 0.17690 0.17733 0.17951 0.18263 0.18648 0.19017 0.19216 0.19854 0.20325 0.20757 0.21484 0.22469 0.22642 0.22967 0.23773 0.24123 0.24679 0.25557 0.25822 0.26889 0.27435 0.28193 0.28944 0.29547 0.30165 0.30375 0.31155 0.31942 0.32263 0.32762 0.33774 0.34659 0.35101 0.36062 0.36688 0.37263 0.37759 0.38997 0.40159 0.41245 0.42057 0.44291 0.44702 0.45231 0.46014 0.46230 0.48002 0.48252 0.48990 0.49762 0.49927 0.51367 0.52186 0.53070 0.53681 0.54331 0.54929 0.57229 0.59321 0.60049 0.61601 0.62659 0.65717 0.66928 0.69773 0.71648 0.71799 0.74530 0.74876 0.76868 0.77504 0.78698 0.80818 0.82721 0.82952 0.85219 0.85890 0.86172 0.87356 0.90063 0.90851 0.93486 0.95065 0.96177 0.96550 0.97614 0.97716 0.98655 0.99625 1.00321 1.01305 1.01362 1.02331 1.04047 1.06387 1.07131 1.08435 1.10031 1.10950 1.12284 1.12554 1.13939 1.14910 1.16179 1.16746 1.16957 1.17434 1.18302 1.19910 1.21814 1.24560 1.28408 1.29391 1.33153 1.35554 1.41968 1.50407 1.52254 1.56251 1.72398 4.97794 5.02142 5.02868 5.10560 5.12577 5.17114 7.09312 7.33484 22.46698 22.50009 22.52050 22.53781 22.56331 22.58993 22.60400 22.62509 22.65038 22.66914 22.68018 22.68582 31.47624 41.33349 41.36451 41.42453 41.53137 191.28393 191.56229 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 46 S S O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.094628 0.970671 -0.269659 -0.560334 -0.497780 -0.504140 -0.279969 -0.381605 -0.382612 -0.370232 -0.378662 -0.397928 -0.377441 -0.368541 -0.388773 -0.281500 -0.266429 -0.760734 -0.498573 0.195462 0.195918 0.193057 0.194212 0.191949 0.194164 0.195796 0.196329 0.190263 0.219487 0.189567 0.190124 0.218676 0.201285 0.212380 0.212529 0.273710 0.185144 0.185204 0.229861 0.219520 0.297156 0.309965 0.232733 0.198344 0.198350 0.378427 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 S S O O O O N C C C C C C C C C C C C 0.094628 0.970671 -0.269659 -0.181907 -0.497780 -0.504140 -0.006259 0.009776 0.004657 0.015882 0.013464 0.011821 0.002250 0.051420 0.036136 0.088848 0.182952 -0.153613 0.130854 0.00000 2.07736182e+00 2.95286154e-01 1.09757737e+00 4.46041429e+02 2.57618998e+01 1.77844914e+02 -1.55715765e+00 3.94003247e-01 1.60538679e+02 -7.3850 -2.6057 -0.0020 -0.0015 -0.0002 3.4493 6.9226 15.9281 20.3428 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6264 15.3798 20.2483 29.1068 37.4968 40.2351 51.2449 62.6305 69.8924 89.0426 97.4801 106.4001 107.6197 120.7454 123.3075 132.5282 142.6893 149.4986 154.3419 157.9630 179.4320 187.0170 207.4012 228.5503 235.8712 248.9434 271.0267 291.7389 305.3882 332.7168 374.8249 401.2012 413.3688 462.1687 484.7485 512.2194 523.6386 593.7062 699.6530 722.9644 730.5290 747.2973 748.3140 777.5174 822.2461 826.2707 882.0082 882.7396 929.5318 950.4667 972.3654 987.1964 999.3925 1012.4696 1026.1677 1036.0510 1051.7888 1057.8049 1060.1281 1069.4960 1080.3676 1081.7932 1087.2474 1107.7796 1111.7878 1121.1974 1154.4157 1157.6016 1158.1453 1181.1027 1202.0206 1212.4872 1231.6117 1244.5407 1257.1052 1267.6570 1274.9220 1281.5718 1283.7838 1286.4550 1289.9126 1294.9907 1296.5248 1314.3177 1335.0172 1350.7784 1359.3490 1361.2907 1380.2460 1384.6339 1421.7990 1438.5587 1452.2742 1457.8670 1461.5821 1462.1905 1466.0660 1467.5792 1468.3545 1472.7841 1477.8758 1482.4580 1486.6296 1490.6204 1493.5951 2876.4981 2899.8671 2917.6177 2920.2897 2946.3723 2951.4757 2952.6823 2953.7276 2954.3372 2957.6964 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