Gaussian 09 GINC-KIMIK2032 CBGUSER 000249935 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.2309999999999 0 1 AuxInfo=1/0/N:19,17,18,12,10,11,7,5,6,13,14,15,16,8,9,4,2,3,1/E:(2,3)(5,6)(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:44SO1O1NCCCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1;s4;s4;s7;s8;s8;s9s13;s9s14;s10;s11;s12;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29050.inp" -scrdir="/scratch/" chk=000249935.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 000249935 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 2 3 4 9 10 11 6 7 20 21 8 22 23 12 24 25 13 14 15 16 17 26 27 18 28 29 19 30 31 15 32 16 33 34 35 36 37 38 39 40 41 42 43 44 1.4545 1.452 1.726 1.73 1.4879 1.4865 1.5374 1.5335 1.1079 1.1078 1.5033 1.1096 1.1097 1.5354 1.1072 1.1072 1.4047 1.4057 1.3981 1.3991 1.528 1.1132 1.1191 1.5272 1.1155 1.115 1.5268 1.1078 1.1078 1.3961 1.0884 1.3948 1.0884 1.0949 1.0971 1.0952 1.099 1.1001 1.0934 1.1003 1.1042 1.096 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 10 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 12 12 24 6 6 13 1 1 15 4 4 4 17 17 26 4 4 4 18 18 28 7 7 7 19 19 30 8 8 15 8 8 16 9 9 13 9 9 14 10 10 10 36 36 37 11 11 11 39 39 40 12 12 12 42 42 43 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 9 4 9 9 10 11 11 7 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 13 14 14 15 16 16 17 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 15 32 32 16 33 33 13 34 34 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.7102 110.4972 108.2071 105.8751 110.049 102.2597 115.5757 117.1224 115.9935 111.3585 109.6844 109.6877 110.0746 110.0739 105.8115 110.6442 109.9278 109.9243 110.5908 110.5791 105.0358 111.3603 110.0828 110.0846 109.7361 109.7379 105.6834 120.2355 120.2063 119.5578 120.1981 119.8573 119.9343 115.2127 108.2011 106.9913 109.9338 109.5878 106.5307 115.6201 107.3779 107.9631 109.9666 109.598 105.8445 111.6547 109.9037 109.9021 109.6919 109.6917 105.8305 120.0985 120.0336 119.8676 120.0644 120.0136 119.9216 120.147 120.1829 119.6693 120.1958 119.8782 119.9245 111.041 112.0406 111.8759 106.879 107.7962 106.9389 111.4904 111.5425 112.0062 107.9436 107.6703 105.9083 111.6804 111.1655 111.6794 107.3543 107.3698 107.3535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 11 11 11 1 1 1 10 10 10 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 22 22 23 23 5 5 5 24 24 24 25 25 25 6 6 14 14 6 6 13 13 1 1 16 16 1 1 15 15 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 32 32 8 8 33 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 14 14 14 14 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 16 16 16 16 10 11 10 11 10 11 15 16 15 16 15 16 17 26 27 17 26 27 18 28 29 18 28 29 8 22 23 8 22 23 8 22 23 12 24 25 12 24 25 12 24 25 13 14 13 14 13 14 19 30 31 19 30 31 19 30 31 15 32 15 32 16 33 16 33 13 34 13 34 14 35 14 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 9 34 9 34 9 35 9 35 94.9485 -47.3358 -34.8058 -177.09 -150.0534 67.6623 -171.8104 7.0221 -40.6358 138.1967 71.5298 -109.6377 -66.7346 169.7958 55.3611 75.9826 -47.4869 -161.9217 65.6603 -57.4942 -171.2105 -76.4675 160.3781 46.6617 179.9705 -57.5939 57.5521 57.8751 -179.6893 -64.5433 -57.9328 64.5028 179.6488 -179.993 -58.0512 58.0617 -58.1236 63.8182 179.9311 58.1339 -179.9243 -63.8114 -89.7823 89.9752 148.1701 -32.0724 32.2529 -147.9897 179.9959 -58.0436 58.0367 57.8534 179.8139 -64.1057 -57.8581 64.1024 -179.8173 179.9529 -0.254 0.1939 179.987 -179.9431 0.3086 -0.184 -179.9323 179.3427 -0.3166 0.5111 -179.1482 -179.3371 0.2247 -0.5015 179.0603 -176.2709 64.2988 -55.7848 -53.7234 -173.1536 66.7628 63.0399 -56.3903 -176.474 -177.6926 61.5509 -56.9639 -55.9132 -176.6698 64.8155 60.0443 -60.7122 -179.227 60.1186 179.9949 -60.1303 -61.9639 57.9125 177.7872 -177.8012 -57.9249 61.9499 -0.3584 179.3027 179.8481 -0.4908 0.3386 -179.223 -179.9129 0.5255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 69851 LenC2= 11777 LenP2D= 36165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.79D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00276 0.00299 0.00321 0.00388 0.00412 0.00437 0.00707 0.00784 0.00994 0.01282 0.01472 0.01537 0.01782 0.02056 0.02077 0.02097 0.02112 0.02128 0.02138 0.02244 0.03440 0.03492 0.03496 0.03675 0.04140 0.04359 0.04779 0.04789 0.04822 0.05211 0.05304 0.05379 0.05463 0.05492 0.05559 0.05649 0.05785 0.05848 0.08313 0.08382 0.08394 0.09302 0.09683 0.10418 0.10603 0.11182 0.12192 0.12235 0.12256 0.12472 0.12819 0.13406 0.13668 0.15699 0.15821 0.15947 0.15983 0.15998 0.16000 0.16000 0.16002 0.16006 0.16026 0.16053 0.16169 0.16480 0.17637 0.20302 0.20854 0.21706 0.21888 0.21909 0.21945 0.22006 0.22193 0.22918 0.23383 0.24423 0.24952 0.24999 0.25490 0.26990 0.28801 0.28989 0.29261 0.29440 0.29883 0.30075 0.31689 0.31901 0.32043 0.32171 0.32277 0.32631 0.32647 0.32684 0.32833 0.32836 0.32840 0.32863 0.32903 0.32963 0.33370 0.33667 0.33886 0.33978 0.34025 0.34126 0.34138 0.34154 0.34254 0.34291 0.34575 0.34940 0.34996 0.36150 0.41463 0.41924 0.43794 0.45054 0.45524 0.46073 0.49360 0.53519 0.93103 RFO step: Lambda=-3.73384144D-08. 1 2 0.00080907 0.00000029 0.00000019 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.09920 3.08066 3.53524 3.56459 2.81937 2.81306 2.94025 2.91848 2.09538 2.09525 2.87138 2.09251 2.09290 2.92193 2.09803 2.09813 2.68641 2.68291 2.65397 2.65161 2.92469 2.09471 2.08653 2.92506 2.09294 2.09520 2.91774 2.09576 2.09587 2.66685 2.07190 2.67028 2.07181 2.06786 2.06967 2.09041 2.08594 2.08128 2.09076 2.08496 2.08447 2.09075 2.08887 2.09071 2.10050 1.98433 1.85816 1.82654 1.90559 1.75833 1.95579 1.97311 2.10634 1.96589 1.90489 1.90443 1.91428 1.91512 1.85595 1.96264 1.89521 1.89368 1.92219 1.92154 1.86571 1.97360 1.90959 1.90965 1.90668 1.90643 1.85407 2.10304 2.10813 2.07171 2.06890 2.05879 2.15403 2.06960 1.82123 1.86038 1.93236 1.89699 1.87316 2.07945 1.86129 1.82923 1.90919 1.92152 1.84885 1.96960 1.90501 1.90591 1.91260 1.91239 1.85477 2.11630 2.08411 2.08274 2.11487 2.08532 2.08295 2.05406 2.10505 2.12394 2.05524 2.09280 2.13479 1.90208 1.92729 1.96970 1.87735 1.88977 1.89508 1.90346 1.95423 1.93027 1.87730 1.89297 1.90391 1.93716 1.94574 1.93755 1.88132 1.87823 1.88107 1.71702 -0.73390 -0.60850 -3.05942 -2.58569 1.24658 -2.93368 0.15172 -0.64117 2.44424 1.27509 -1.92269 -1.04658 3.07727 1.09830 1.34503 -0.81430 -2.79327 1.36102 -0.80828 -2.76386 -1.02385 3.09004 1.13446 3.13132 -1.02023 1.00159 1.00076 3.13239 -1.12897 -1.02057 1.11106 3.13288 3.13241 -1.02135 1.00327 -1.02553 1.10390 3.12852 1.00716 3.13658 -1.12198 -1.53058 1.58417 2.63633 -0.53211 0.58328 -2.58515 3.13848 -1.01372 1.00710 1.00742 3.13841 -1.12396 -1.01376 1.11723 3.13804 3.10736 -0.04426 -0.00794 3.12363 -3.10737 0.04492 0.00785 -3.12305 3.10021 -0.02402 0.01808 -3.10615 -3.10062 0.01349 -0.01817 3.09594 3.13489 1.07634 -1.04829 -1.04495 -3.10349 1.05507 1.00837 -1.05017 3.10838 -3.02641 1.18121 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0.00008 0.00003 0.00000 0.00005 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00050 -0.00040 -0.00044 -0.00033 -0.00042 -0.00031 0.00001 -0.00009 -0.00010 -0.00020 -0.00008 -0.00018 0.00051 0.00050 0.00046 0.00053 0.00052 0.00048 -0.00032 -0.00030 -0.00029 -0.00030 -0.00028 -0.00028 0.00010 0.00007 0.00010 0.00008 0.00005 0.00008 0.00007 0.00005 0.00008 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00037 0.00044 0.00036 0.00042 0.00037 0.00043 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00003 0.00017 0.00007 0.00011 0.00000 -0.00006 -0.00012 0.00000 -0.00005 -0.00008 -0.00019 0.00003 -0.00008 0.00018 0.00010 0.00008 -0.00001 0.00059 0.00053 0.00059 0.00056 0.00049 0.00056 0.00064 0.00058 0.00064 0.00000 -0.00002 0.00002 -0.00002 -0.00005 -0.00001 -0.00002 -0.00004 0.00000 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00005 -0.00012 -0.00001 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0.00001 -0.00001 0.00002 0.00004 -0.00007 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00070 -0.00067 -0.00048 -0.00045 -0.00048 -0.00045 0.00016 -0.00026 -0.00014 -0.00055 -0.00007 -0.00049 0.00030 0.00029 0.00029 0.00042 0.00040 0.00041 -0.00028 -0.00029 -0.00026 -0.00035 -0.00037 -0.00033 -0.00015 -0.00010 -0.00008 -0.00013 -0.00008 -0.00006 -0.00012 -0.00007 -0.00006 0.00029 0.00029 0.00028 0.00027 0.00026 0.00025 0.00025 0.00024 0.00023 0.00027 0.00035 0.00017 0.00024 0.00020 0.00028 -0.00010 -0.00006 -0.00008 -0.00007 -0.00004 -0.00006 -0.00008 -0.00004 -0.00006 0.00020 0.00011 0.00013 0.00003 -0.00016 -0.00016 -0.00008 -0.00009 -0.00043 -0.00053 0.00001 -0.00008 0.00047 0.00042 0.00003 -0.00003 -0.00007 -0.00015 -0.00007 -0.00009 -0.00018 -0.00009 -0.00003 -0.00012 -0.00003 0.00046 0.00042 0.00039 0.00049 0.00044 0.00042 0.00046 0.00041 0.00039 -0.00013 -0.00013 -0.00013 -0.00016 -0.00016 -0.00016 -0.00017 -0.00016 -0.00017 -0.00009 0.00001 0.00000 0.00010 0.00001 0.00007 0.00001 0.00007 3.09915 3.08072 3.53481 3.56486 2.81941 2.81305 2.94023 2.91848 2.09540 2.09525 2.87142 2.09250 2.09292 2.92192 2.09805 2.09814 2.68639 2.68296 2.65395 2.65165 2.92464 2.09470 2.08651 2.92506 2.09294 2.09519 2.91773 2.09576 2.09588 2.66690 2.07190 2.67029 2.07182 2.06785 2.06967 2.09043 2.08594 2.08132 2.09081 2.08497 2.08447 2.09078 2.08889 2.09074 2.10024 1.98446 1.85825 1.82657 1.90555 1.75844 1.95583 1.97327 2.10617 1.96591 1.90487 1.90445 1.91426 1.91512 1.85594 1.96266 1.89528 1.89364 1.92218 1.92150 1.86571 1.97361 1.90956 1.90966 1.90669 1.90643 1.85407 2.10298 2.10816 2.07174 2.06880 2.05878 2.15411 2.06952 1.82122 1.86038 1.93243 1.89703 1.87316 2.07934 1.86134 1.82926 1.90923 1.92158 1.84878 1.96960 1.90502 1.90588 1.91261 1.91240 1.85477 2.11629 2.08411 2.08274 2.11486 2.08529 2.08299 2.05402 2.10508 2.12395 2.05519 2.09278 2.13487 1.90203 1.92731 1.96970 1.87744 1.88980 1.89501 1.90347 1.95422 1.93029 1.87734 1.89290 1.90393 1.93717 1.94573 1.93754 1.88132 1.87823 1.88108 1.71632 -0.73457 -0.60898 -3.05987 -2.58617 1.24613 -2.93352 0.15147 -0.64130 2.44369 1.27502 -1.92317 -1.04628 3.07756 1.09859 1.34545 -0.81390 -2.79286 1.36074 -0.80858 -2.76411 -1.02420 3.08967 1.13413 3.13117 -1.02033 1.00150 1.00064 3.13232 -1.12903 -1.02069 1.11099 3.13283 3.13271 -1.02106 1.00354 -1.02526 1.10416 3.12877 1.00741 3.13683 -1.12175 -1.53031 1.58452 2.63650 -0.53186 0.58349 -2.58487 3.13838 -1.01378 1.00701 1.00735 3.13837 -1.12401 -1.01384 1.11719 3.13798 3.10757 -0.04415 -0.00781 3.12366 -3.10753 0.04476 0.00777 -3.12313 3.09978 -0.02455 0.01809 -3.10624 -3.10015 0.01391 -0.01814 3.09591 3.13482 1.07619 -1.04835 -1.04504 -3.10367 1.05497 1.00834 -1.05029 3.10835 -3.02595 1.18163 -0.94575 -0.88006 -2.95567 1.20013 1.14475 -0.93086 -3.05824 1.04180 3.13933 -1.04637 -1.08495 1.01258 3.11006 -3.11369 -1.01616 1.08132 -0.00457 3.11956 -3.13605 -0.01192 0.00466 -3.10869 3.13557 0.02222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.003128 0.000809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.328897e-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 1 1 1 1 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 2 3 4 9 10 11 6 7 20 21 8 22 23 12 24 25 13 14 15 16 17 26 27 18 28 29 19 30 31 15 32 16 33 34 35 36 37 38 39 40 41 42 43 44 1.64 1.6302 1.8708 1.8863 1.4919 1.4886 1.5559 1.5444 1.1088 1.1088 1.5195 1.1073 1.1075 1.5462 1.1102 1.1103 1.4216 1.4197 1.4044 1.4032 1.5477 1.1085 1.1041 1.5479 1.1075 1.1087 1.544 1.109 1.1091 1.4112 1.0964 1.4131 1.0964 1.0943 1.0952 1.1062 1.1038 1.1014 1.1064 1.1033 1.1031 1.1064 1.1054 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 10 6 6 6 7 7 20 5 5 5 8 8 22 5 5 5 12 12 24 6 6 13 1 1 15 4 4 4 17 17 26 4 4 4 18 18 28 7 7 7 19 19 30 8 8 15 8 8 16 9 9 13 9 9 14 10 10 10 36 36 37 11 11 11 39 39 40 12 12 12 42 42 43 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 9 4 9 9 10 11 11 7 20 21 20 21 21 8 22 23 22 23 23 12 24 25 24 25 25 13 14 14 15 16 16 17 26 27 26 27 27 18 28 29 28 29 29 19 30 31 30 31 31 15 32 32 16 33 33 13 34 34 14 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 120.35 113.6936 106.465 104.6529 109.1823 100.7451 112.0585 113.0511 120.6841 112.6373 109.1421 109.1157 109.68 109.7281 106.338 112.4509 108.5875 108.4999 110.1335 110.096 106.8973 113.0792 109.4114 109.4148 109.2446 109.2303 106.2302 120.4954 120.7872 118.7 118.539 117.9602 123.4167 118.5795 104.3486 106.592 110.7163 108.6893 107.3241 119.1438 106.6439 104.8073 109.3887 110.0952 105.9312 112.8496 109.1488 109.2008 109.5838 109.5721 106.2708 121.2548 119.4105 119.3323 121.1731 119.4799 119.3442 117.6891 120.6103 121.6928 117.7568 119.9089 122.3146 108.981 110.4256 112.8556 107.5645 108.2758 108.5804 109.0604 111.9693 110.5963 107.5615 108.4593 109.0861 110.9908 111.4826 111.0133 107.7919 107.6148 107.7776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 11 11 11 1 1 1 10 10 10 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 5 5 22 22 23 23 5 5 5 24 24 24 25 25 25 6 6 14 14 6 6 13 13 1 1 16 16 1 1 15 15 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 32 32 8 8 33 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 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 14 14 14 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 15 15 15 15 16 16 16 10 11 10 11 10 11 15 16 15 16 15 16 17 26 27 17 26 27 18 28 29 18 28 29 8 22 23 8 22 23 8 22 23 12 24 25 12 24 25 12 24 25 13 14 13 14 13 14 19 30 31 19 30 31 19 30 31 15 32 15 32 16 33 16 33 13 34 13 34 14 35 14 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 9 34 9 34 9 35 9 98.3779 -42.0494 -34.8643 -175.2916 -148.149 71.4238 -168.0877 8.693 -36.7361 140.0447 73.0574 -110.1619 -59.9648 176.3147 62.9279 77.0645 -46.656 -160.0428 77.9805 -46.3113 -158.3574 -58.6622 177.046 65.0 179.4115 -58.4551 57.3866 57.3395 179.473 -64.6853 -58.4742 63.6593 179.501 179.4741 -58.519 57.4831 -58.7583 63.2487 179.2507 57.7061 179.713 -64.2849 -87.6956 90.7662 151.0507 -30.4874 33.4197 -148.1184 179.8214 -58.0818 57.7024 57.721 179.8178 -64.3979 -58.0843 64.0125 179.7967 178.0388 -2.5357 -0.4548 178.9707 -178.0391 2.5736 0.4499 -178.9374 177.629 -1.3763 1.0359 -177.9694 -177.6524 0.7727 -1.0408 177.3843 179.6157 61.67 -60.0624 -59.8711 -177.8168 60.4508 57.7754 -60.1703 178.0973 -173.4006 67.6781 -54.2103 -50.4516 -169.3729 68.7387 65.5632 -53.3581 -175.2465 59.698 179.8778 -59.9454 -62.1538 58.026 178.2028 -178.3919 -58.2122 61.9647 -0.2569 178.737 -179.6828 -0.6889 0.2662 -178.1185 179.6543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.2309999999999 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0.81400 0.75093 0.54743 0.92005 0.77999 0.93351 0.07403 0.24479 0.16917 1.17437 0.81397 0.75518 0.52986 0.92683 0.75107 0.94008 -0.00603 0.19792 0.13798 1.17437 0.81396 0.75257 0.55117 0.93855 0.74889 0.93318 0.02099 0.20625 0.13405 1.17421 0.81435 0.72699 0.67419 0.87539 0.93577 0.91728 0.12336 0.23828 0.17778 1.17420 0.81435 0.72484 0.68305 0.90238 0.94821 0.87976 0.16700 0.23067 0.13992 1.17422 0.81434 0.72641 0.67378 0.87507 0.92202 0.92255 0.13612 0.22911 0.23240 0.51417 0.27213 0.51422 0.27236 0.51215 0.27191 0.51214 0.27205 0.51455 0.29108 0.51455 0.29106 0.50995 0.27587 0.50530 0.24167 0.51181 0.25960 0.50963 0.26794 0.51470 0.28634 0.51468 0.28628 0.51802 0.23116 0.51805 0.23051 0.51094 0.22041 0.50801 0.20907 0.51319 0.27169 0.51024 0.23435 0.51611 0.27029 0.51418 0.27738 0.51624 0.27291 0.50356 0.22204 0.51492 0.27100 0.51521 0.26389 0.51491 0.27101 -4.9192 -3.1578 -0.5434 5.8707 -127.4712 -124.5775 -123.0081 -16.1974 -0.4514 -3.3680 -2.4523 0.4415 2.0108 -16.1974 -0.4514 -3.3680 -52.4289 46.6693 -30.2985 -0.3903 -27.9132 -0.8054 -23.7629 17.3321 -15.0381 -10.3022 -11016.4237 -1250.0594 -869.5053 119.7913 -401.4141 301.9315 -69.9711 -459.2884 -74.9078 -2009.8542 -1991.9994 -362.3153 -69.3366 -140.3384 66.2257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.2309999999999 AuxInfo=1/0/N:19,17,18,12,10,11,7,5,6,13,14,15,16,8,9,4,2,3,1/E:(2,3)(5,6)(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:44SO1O1NCCCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1;s4;s4;s7;s8;s8;s9s13;s9s14;s10;s11;s12;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640028 0.000000 1.630214 2.837097 0.000000 1.870767 2.941985 2.774943 0.000000 6.935237 7.610153 7.779442 7.193035 0.000000 6.206343 6.844930 6.902520 6.839459 1.555911 0.000000 8.455725 9.098515 9.248678 8.730755 1.544392 2.579878 0.000000 4.687025 5.376526 5.429316 5.397006 2.556431 1.519466 3.932343 0.000000 1.886301 2.828682 2.869932 2.893739 5.095801 4.320540 6.598695 2.801566 0.000000 2.796795 3.784338 2.984281 1.491944 8.541319 8.171099 10.065312 6.729397 4.176535 0.000000 2.810079 3.281049 4.109009 1.488608 7.006886 6.885312 8.522264 5.542171 3.400460 2.590085 0.000000 9.371537 10.027463 10.255488 9.380964 2.578394 3.966104 1.546217 5.134763 7.587026 10.693663 9.007134 0.000000 4.149129 5.224388 4.586237 4.729123 3.385886 2.553822 4.752267 1.421586 2.409550 5.895298 5.184334 5.851999 0.000000 4.144860 4.436614 5.185501 5.018041 3.416118 2.555935 4.783117 1.419737 2.410897 6.437408 4.969958 5.888121 2.444382 0.000000 2.839338 4.114153 3.227117 3.467542 4.623787 3.857697 6.070816 2.468664 1.404422 4.563057 4.168727 7.077752 1.411237 2.835872 0.000000 2.830012 3.034821 4.039518 3.854060 4.647105 3.859875 6.096412 2.467642 1.403171 5.249798 3.893540 7.109130 2.834117 1.413053 2.472216 0.000000 3.332860 3.749451 3.403755 2.613506 9.771556 9.297143 11.311858 7.805520 5.074198 1.547681 3.414517 11.993814 7.081552 7.316070 5.704045 5.993597 0.000000 3.559755 3.336952 4.886085 2.618428 8.169113 8.027291 9.661405 6.689635 4.478873 3.269912 1.547877 10.121257 6.508041 5.868395 5.486389 4.698208 3.412496 0.000000 10.854803 11.490315 11.694858 10.913497 3.956660 5.154479 2.574648 6.472728 9.040995 12.219630 10.549820 1.543999 7.208126 7.245062 8.494732 8.527741 13.525320 11.648950 0.000000 6.753561 7.625719 7.514982 6.788986 1.108826 2.186734 2.183585 2.780386 4.990575 8.052073 6.665415 2.818360 3.145287 3.804807 4.318428 4.826133 9.381304 7.948004 4.254653 0.000000 6.768706 7.273136 7.813774 6.945411 1.108758 2.186339 2.184153 2.788805 5.006516 8.356875 6.546400 2.810848 3.782623 3.196459 4.813697 4.363611 9.523411 7.579741 4.251865 1.774970 0.000000 6.675353 7.082043 7.435173 7.479571 2.178379 1.107308 2.799020 2.166376 4.826193 8.854592 7.453485 4.238357 3.418345 2.699216 4.603949 4.093190 9.870438 8.453005 5.259120 3.092200 2.526881 0.000000 6.674283 7.458083 7.133596 7.349216 2.177384 1.107516 2.789254 2.166054 4.823415 8.581996 7.573122 4.236790 2.706895 3.409288 4.095705 4.596404 9.748295 8.799974 5.251552 2.533109 3.091267 1.779220 0.000000 8.793042 9.557677 9.408735 9.123817 2.181162 2.810607 1.110229 4.219945 6.928275 10.388520 9.077268 2.180601 4.827528 5.284263 6.213859 6.580140 11.672008 10.303061 2.799803 2.536089 3.099150 3.132827 2.562207 0.000000 8.803019 9.276557 9.646197 9.242330 2.181247 2.802466 1.110285 4.220649 6.937419 10.628173 8.993443 2.180457 5.261634 4.860236 6.565320 6.245762 11.787481 10.024884 2.802460 3.098830 2.543830 2.564077 3.105493 1.776062 0.000000 3.738003 4.696525 4.027290 2.067437 8.770915 8.587152 10.267904 7.217723 4.874898 1.108474 2.699452 10.747747 6.374635 6.996674 5.143235 5.902713 2.199492 3.386580 12.273294 8.188797 8.553312 9.333151 9.014623 10.615275 10.902134 0.000000 2.958895 4.222424 2.577802 2.094238 8.566457 8.103426 10.061566 6.682839 4.218086 1.104145 3.448786 10.761759 5.672291 6.576989 4.324685 5.467046 2.170165 4.310059 12.258037 8.026916 8.524568 8.841117 8.376024 10.268383 10.662751 1.782345 0.000000 2.830001 3.225656 4.308255 2.094526 6.024752 5.920723 7.533435 4.626566 2.812316 3.475924 1.107538 8.048210 4.473134 3.983398 3.656406 3.027765 4.350812 2.181924 9.584763 5.777792 5.510412 6.438467 6.683366 8.138115 7.953448 3.682366 4.167954 0.000000 3.716824 4.372877 4.831712 2.070956 7.118581 7.202699 8.589794 5.964646 4.119230 2.837328 1.108733 8.912287 5.520810 5.578994 4.609019 4.677583 3.863002 2.191919 10.449103 6.639182 6.668914 7.870000 7.859250 9.137898 9.164362 2.505367 3.650260 1.769192 0.000000 9.253114 9.777137 10.285954 9.198441 2.805272 4.251258 2.178466 5.254933 7.530596 10.553584 8.659674 1.109027 6.092978 5.763477 7.207141 6.928683 11.798700 9.657180 2.182149 3.143330 2.581308 4.423040 4.769658 3.093942 2.532368 10.578383 10.735141 7.675936 8.564376 0.000000 9.239950 10.040527 10.060467 9.074871 2.803136 4.255721 2.179183 5.252241 7.518860 10.307750 8.741648 1.109084 5.720035 6.122599 6.885629 7.228310 11.678907 9.940479 2.182041 2.587138 3.126543 4.774952 4.435394 2.535984 3.094387 10.277711 10.339502 7.862146 8.530676 1.774612 0.000000 5.009025 6.212455 5.210335 5.443511 3.447938 2.754384 4.613548 2.180313 3.406213 6.473291 5.983171 5.685278 1.096400 3.438087 2.170167 3.930457 7.746372 7.388794 6.949976 3.011416 4.103093 3.743505 2.505897 4.460713 5.256392 6.875479 6.116318 5.346291 6.182233 6.108098 5.436875 0.000000 5.001461 5.005136 6.127064 5.884319 3.502658 2.759875 4.672097 2.179370 3.407102 7.332832 5.649666 5.753322 3.438813 1.096357 3.932164 2.171891 8.123141 6.364626 7.020084 4.150940 3.094765 2.491155 3.731998 5.303681 4.519880 7.876586 7.555845 4.605930 6.273697 5.512544 6.169077 4.345022 0.000000 2.950976 4.467315 2.860671 3.345633 5.444262 4.745903 6.843022 3.467686 2.175978 4.133005 4.340109 7.792216 2.193536 3.929756 1.094262 3.455450 5.344306 5.714160 9.191700 4.980308 5.716171 5.563610 4.815943 6.879330 7.427537 4.694980 3.666550 4.087697 4.666616 7.989412 7.479663 2.523369 5.025944 0.000000 2.922974 2.515114 4.294542 4.014123 5.489164 4.756438 6.893542 3.471514 2.168168 5.369812 3.862904 7.854180 3.928513 2.202463 3.451398 1.095224 5.864543 4.303848 9.257293 5.750221 5.053543 4.819393 5.558869 7.462942 6.937475 6.058981 5.744016 3.054851 4.784895 7.557263 8.038912 5.024694 2.536064 4.339323 0.000000 4.304821 4.800028 4.072606 3.524527 10.667058 10.204485 12.197901 8.724188 6.023015 2.175476 4.362466 12.857875 7.896571 8.323560 6.509846 7.025089 1.106200 4.364157 14.385055 10.210630 10.466320 10.824859 10.592515 12.510119 12.720831 2.523594 2.476847 5.347673 4.632499 12.698506 12.483009 8.470302 9.166853 6.009130 6.944008 0.000000 2.950841 3.190436 2.811869 2.916311 9.767322 9.128447 11.303023 7.612578 4.817788 2.192299 3.860326 12.109524 6.927891 7.065980 5.532320 5.703789 1.103830 3.842556 13.623345 9.466355 9.556898 9.625739 9.550516 11.632862 11.706142 3.113545 2.513307 4.617310 4.526497 11.945841 11.869963 7.635648 7.855854 5.217253 5.519832 1.783002 0.000000 3.762814 3.804357 4.204923 2.941261 10.011957 9.621233 11.553377 8.143934 5.449931 2.220913 3.250519 12.165304 7.573518 7.508711 6.248818 6.166886 1.101363 2.777849 13.706159 9.671579 9.645008 10.136768 10.177370 12.007824 11.988083 2.583119 3.109869 4.230712 3.713439 11.871188 11.886392 8.318979 8.212485 6.039926 5.881088 1.789076 1.790581 0.000000 4.422467 4.076748 5.859607 3.524742 8.100408 8.114692 9.531609 6.894027 5.023909 4.292649 2.176814 9.869818 6.892879 6.007985 6.040909 4.992775 4.496198 1.106382 11.371616 7.932821 7.388882 8.483051 8.975744 10.266955 9.856956 4.269013 5.324024 2.444959 2.553720 9.299832 9.727915 7.788460 6.352674 6.395756 4.537845 5.407840 4.938442 3.790724 0.000000 4.164761 4.029325 5.246801 2.989851 9.122457 9.002748 10.619205 7.645700 5.322383 3.123516 2.211568 11.035040 7.336702 6.897433 6.231091 5.698997 3.000624 1.103315 12.568685 8.823452 8.564230 9.479266 9.729485 11.231776 11.032930 3.048572 4.226152 3.108163 2.518415 10.584232 10.786072 8.154307 7.440523 6.297980 5.335699 3.772480 3.650348 2.168985 1.782701 0.000000 3.211274 2.533183 4.556287 2.875166 8.349002 8.025405 9.846565 6.641885 4.299113 3.546605 2.194063 10.441135 6.538793 5.679227 5.480614 4.403853 3.387914 1.103056 11.954445 8.242401 7.773445 8.345312 8.799053 10.477176 10.113998 3.960687 4.505266 2.584914 3.108215 9.991291 10.353953 7.494075 6.121887 5.774143 3.820765 4.418978 3.505669 2.766407 1.792664 1.797202 0.000000 11.161205 11.665758 12.046766 11.356250 4.280111 5.308495 2.840317 6.689110 9.325846 12.716110 10.960517 2.198149 7.589281 7.332678 8.889539 8.670335 13.955343 11.977991 1.106378 4.818606 4.478087 5.178840 5.465558 3.159720 2.614822 12.834768 12.786059 9.945481 10.949981 2.548738 3.108337 7.426992 6.955963 9.668375 9.324429 14.860416 13.991585 14.103083 11.669167 12.945098 12.203853 0.000000 11.545504 12.186266 12.434118 11.457480 4.775725 6.095913 3.538091 7.329435 9.780314 12.741104 11.005240 2.203602 8.018395 8.056646 9.249679 9.284502 14.068706 12.078233 1.105383 4.944870 4.938377 6.247291 6.244033 3.817112 3.817932 12.708741 12.821801 10.069465 10.814316 2.529117 2.530137 7.760497 7.832710 9.915978 9.985598 14.911220 14.238975 14.207001 11.734184 12.962938 12.458775 1.786989 0.000000 11.151179 11.889733 11.854746 11.256255 4.279919 5.313897 2.842586 6.688463 9.317408 12.511990 11.026024 2.198418 7.292726 7.621261 8.630452 8.914236 13.854085 12.209141 1.106358 4.474268 4.815827 5.486324 5.176714 2.614523 3.167392 12.586733 12.454221 10.091089 10.923441 3.108540 2.547678 6.883463 7.491534 9.250030 9.722391 14.676007 13.927187 14.116345 12.015228 13.111745 12.504741 1.785760 1.786810 0.000000 0.7366984 0.1134979 0.1087241 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= 234 234 234 234 234 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 14196 NPrTT= 69851 LenC2= 11593 LenP2D= 35354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.93D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1187.75848546375 -1187.77147847529 -0.012993011546 -1188.23799760128 -0.466519125984 -1188.31524722306 -0.077249621779 -1188.47317783122 -0.157930608162 -1188.47785076839 -0.004672937171 -1188.47973817416 -0.001887405767 -1188.48028380350 -0.000545629342 -1188.48029322894 -0.000009425441 -1188.48036718390 -0.000073954957 -1188.48036658756 0.000000596336 -1188.48036773513 -0.000001147564 -1188.48036781690 -0.000000081770 -1188.48036783728 -0.000000020387 -1188.48036783910 -0.000000001822 -1188.48036783922 -0.000000000113 -1188.48036783925 -0.000000000032 -1188.48036783927 -0.000000000023 -1188.48036784 18 1.185113091441e+03 -6.046456211528e+03 2.041955187671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93535317e+00 -1.24237617e+00 -2.13794273e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.074213435 -0.087989425 0.008572227 0.071368984 0.049258541 -0.158364159 0.063026108 0.076795208 0.149746681 0.003570909 -0.052667694 0.009313742 -0.003312574 0.000915749 -0.000106638 -0.001201456 0.007349839 0.001231031 0.001089994 -0.004407216 -0.000631204 -0.009498302 0.008044524 -0.001377907 -0.057437240 0.006376647 -0.006011139 -0.002967121 0.006122023 0.016444779 -0.013332612 0.000378285 0.001078294 -0.000577921 -0.000827365 -0.000197426 0.001696008 -0.000759776 0.001504036 -0.001468634 0.000033453 0.000402740 0.005999214 -0.004202591 0.015736620 0.011350861 -0.000542327 -0.015217356 0.008933404 0.001800234 -0.005565650 0.009192999 0.004377605 -0.011442973 -0.004611150 -0.004285205 -0.001155899 -0.000266577 0.000276099 0.001001616 -0.000069723 0.000624593 -0.000890831 0.000411322 -0.002836089 -0.001225188 0.000195151 -0.003110037 0.000253922 -0.000035045 -0.000279730 0.002074970 0.000360005 0.000470925 -0.002031776 -0.004085613 0.004590003 -0.002909696 0.001092435 -0.004440216 -0.006824687 0.003736145 -0.001239619 0.000204436 -0.000008821 0.006954439 0.002121815 0.000831188 0.000709387 -0.000881375 0.000616236 0.000305624 0.001174478 -0.002800765 0.000338350 0.003897431 -0.002095703 0.001755810 -0.003968968 0.001922022 -0.000173062 -0.000209081 0.001321878 -0.000183290 0.001791785 0.004132336 -0.003276622 0.005434156 -0.001363582 0.004146820 0.000207948 0.002758047 -0.000759548 0.002834255 -0.004379848 -0.006526853 -0.004290346 -0.001876419 -0.003506440 -0.002756830 -0.001910518 -0.001280317 0.001320011 -0.000598766 0.004506959 -0.005005394 -0.003821145 -0.005368275 -0.001293387 -0.001672275 0.002530582 0.006010938 0.158364159 0.025655025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1188.55458207024 -1188.55459501592 -0.000012945678 -1188.55459479114 0.000000224773 -1188.55459505190 -0.000000260754 -1188.55459508569 -0.000000033790 -1188.55459508737 -0.000000001680 -1188.55459508930 -0.000000001936 -1188.55459508943 -0.000000000124 -1188.55459508942 0.000000000003 -1188.55459509 9 1.183348271307e+03 -5.935335881920e+03 1.987879403603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 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 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 -88.289027 -18.754526 -18.753418 -14.030309 -9.954525 -9.940082 -9.935184 -9.933565 -9.932578 -9.931277 -9.924929 -9.924839 -9.910330 -9.902799 -9.896641 -9.895876 -9.885291 -9.884822 -9.881462 -7.879883 -5.899615 -5.898264 -5.897019 -0.962606 -0.866813 -0.836085 -0.805345 -0.743997 -0.717885 -0.698711 -0.695688 -0.682926 -0.661098 -0.631503 -0.604182 -0.575019 -0.571953 -0.558645 -0.535071 -0.521755 -0.520935 -0.476277 -0.456561 -0.445335 -0.429863 -0.423384 -0.418561 -0.406355 -0.397681 -0.392037 -0.385890 -0.382795 -0.380899 -0.379303 -0.373424 -0.372638 -0.347896 -0.345579 -0.340386 -0.339172 -0.337574 -0.321818 -0.320628 -0.318777 -0.314363 -0.297915 -0.295906 -0.292244 -0.286152 -0.283292 -0.250194 -0.245538 -0.243152 -0.233534 -0.230431 -0.227846 -0.195450 -0.078772 -0.070639 -0.058281 -0.008856 0.003349 0.020301 0.074667 0.077009 0.079500 0.084559 0.090596 0.093539 0.096822 0.102666 0.118090 0.118871 0.127432 0.132342 0.134394 0.140229 0.141278 0.144701 0.146212 0.149622 0.156324 0.160059 0.163403 0.170654 0.172357 0.173070 0.176115 0.178634 0.183466 0.190695 0.195055 0.199843 0.203569 0.206625 0.215568 0.223507 0.230818 0.231466 0.239872 0.242285 0.247366 0.263329 0.268011 0.276796 0.280043 0.285592 0.289570 0.299245 0.303681 0.304638 0.306519 0.310508 0.315228 0.323508 0.325387 0.328721 0.339435 0.348989 0.352672 0.359618 0.370476 0.372725 0.375572 0.381087 0.386599 0.393686 0.405042 0.407209 0.418600 0.426712 0.435210 0.438383 0.451005 0.464106 0.469582 0.487578 0.491267 0.502825 0.514012 0.522405 0.532203 0.571189 0.597948 0.600924 0.608432 0.623568 0.633423 0.637648 0.654000 0.674233 0.679133 0.692880 0.728431 0.735880 0.748949 0.775519 0.792571 0.795925 0.833849 0.838421 0.851869 0.869396 0.874981 0.882347 0.888763 0.924307 0.931685 0.947479 0.966858 0.981201 0.983635 0.998492 1.002028 1.010786 1.027175 1.038515 1.043238 1.053186 1.064147 1.074712 1.077767 1.080870 1.094465 1.117975 1.126159 1.130736 1.141496 1.163235 1.172251 1.177200 1.178558 1.184749 1.223585 1.226860 1.234857 1.259506 1.321755 1.349038 1.372918 1.409363 1.428225 1.475413 1.497580 1.588387 5.092350 5.147210 5.204571 7.435573 22.312647 22.482035 22.491534 22.530221 22.543298 22.559900 22.589299 22.616911 22.622419 22.648558 22.655092 22.669676 22.671274 22.700796 22.767320 31.462013 41.450110 41.462036 191.681494 121.098181 29.118893 29.118900 22.048778 15.953243 15.959317 15.955606 15.959515 15.954448 15.954319 15.954483 15.954862 15.956701 15.958173 15.958395 15.958832 15.957723 15.956892 15.956936 18.407610 17.470043 17.475443 17.476910 2.542920 2.842126 1.913774 1.515795 1.461251 1.522729 1.620707 1.429312 1.681614 1.613575 1.723122 1.856999 1.430573 1.457138 1.516685 1.445058 1.209226 1.477107 1.462951 1.587073 1.172386 1.433137 1.119416 1.291524 1.417206 1.164961 1.258871 1.588793 1.298051 1.183604 1.454285 1.388472 1.177589 1.139361 1.134302 1.084194 1.144013 1.447138 1.175749 1.286800 1.192590 1.159463 1.104274 1.174192 1.202902 1.397158 1.022194 1.513348 1.690725 1.540709 2.042267 2.147476 2.328411 1.924636 2.895540 2.152691 1.405341 2.697652 2.725861 2.838154 1.510041 1.042768 1.085300 1.118867 1.188671 1.186525 1.101445 1.448198 1.195741 1.152235 1.252566 1.089823 1.202131 1.208904 1.246097 1.021769 1.216730 1.226866 1.166934 1.302754 1.127922 1.263537 1.218804 0.896039 1.269060 1.203845 1.158276 1.160504 1.279803 1.044717 1.138709 1.126169 1.316061 1.332815 1.471499 1.455969 1.243776 1.319102 1.184291 1.441697 1.184405 1.399227 1.204724 1.250680 1.111950 1.382402 1.575835 1.281803 1.452299 1.834818 1.617083 1.611759 1.618750 1.608833 1.945012 2.216942 1.398082 2.132839 1.884458 2.014167 1.850721 1.706689 2.045509 1.808002 2.336159 1.705726 2.098691 2.193864 2.077352 1.983037 2.101044 2.046085 2.101075 2.411747 1.778059 2.071738 2.415541 1.810074 2.334467 2.630133 2.902130 2.629721 2.159717 2.127844 2.369721 2.205993 2.236534 1.921365 2.307955 2.304786 2.444610 2.555154 2.423314 2.666489 2.445009 2.732358 2.593024 2.760538 2.962902 2.750145 2.782576 2.785266 2.762744 3.020253 3.006248 3.044632 3.051636 3.079597 2.997737 2.741661 2.941961 2.965324 3.017134 3.010734 2.869657 2.907561 2.730347 2.616056 2.695269 2.807711 2.662869 2.752175 2.585955 2.685694 2.586358 2.710218 2.695961 2.711265 2.557626 2.747074 2.642190 2.788628 2.851338 2.969710 3.582085 2.729934 2.985884 2.943719 3.016242 4.164156 3.267761 4.690453 13.864306 13.855735 13.838130 29.767744 57.405931 57.408791 57.415755 57.410965 57.408773 57.408182 57.409778 57.380220 57.400415 57.388361 57.382617 57.373427 57.381949 57.397090 57.384173 80.072166 105.854307 105.852446 495.444255 1.183348271307D+03 PT4824.200S Fri Feb 2 19:29:37 2018 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 S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.087902 -0.556284 -0.561399 -0.382270 -0.383727 -0.584156 -0.342315 0.541709 -0.094714 -0.333932 -0.334766 -0.361096 -0.408016 -0.408246 -0.221240 -0.273979 -0.657608 -0.664392 -0.706028 0.213696 0.213424 0.215942 0.215811 0.194372 0.194394 0.214173 0.253027 0.228586 0.222426 0.198955 0.199041 0.250825 0.251431 0.268651 0.282920 0.215124 0.255402 0.213595 0.208447 0.210851 0.274406 0.214086 0.220895 0.214076 0.00000 -9.94008 -9.93518 -9.93356 -9.93258 -9.93128 -9.92493 -9.92484 -9.91033 -9.90280 -9.89664 -9.89588 -9.88529 -9.88482 -9.88146 -7.87988 -5.89962 -5.89826 -5.89702 -0.96261 -0.86681 -0.83608 -0.80535 -0.74400 -0.71788 -0.69871 -0.69569 -0.68293 -0.66110 -0.63150 -0.60418 -0.57502 -0.57195 -0.55865 -0.53507 -0.52175 -0.52094 -0.47628 -0.45656 -0.44533 -0.42986 -0.42338 -0.41856 -0.40635 -0.39768 -0.39204 -0.38589 -0.38279 -0.38090 -0.37930 -0.37342 -0.37264 -0.34790 -0.34558 -0.34039 -0.33917 -0.33757 -0.32182 -0.32063 -0.31878 -0.31436 -0.29792 -0.29591 -0.29224 -0.28615 -0.28329 -0.25019 -0.24554 -0.24315 -0.23353 -0.23043 -0.22785 -0.19545 -0.07877 -0.07064 -0.05828 -0.00886 0.00335 0.02030 0.07467 0.07701 0.07950 0.08456 0.09060 0.09354 0.09682 0.10267 0.11809 0.11887 0.12743 0.13234 0.13439 0.14023 0.14128 0.14470 0.14621 0.14962 0.15632 0.16006 0.16340 0.17065 0.17236 0.17307 0.17611 0.17863 0.18347 0.19070 0.19505 0.19984 0.20357 0.20662 0.21557 0.22351 0.23082 0.23147 0.23987 0.24229 0.24737 0.26333 0.26801 0.27680 0.28004 0.28559 0.28957 0.29925 0.30368 0.30464 0.30652 0.31051 0.31523 0.32351 0.32539 0.32872 0.33943 0.34899 0.35267 0.35962 0.37048 0.37272 0.37557 0.38109 0.38660 0.39369 0.40504 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74106 1.22732 0.97851 1.00434 1.14113 0.60142 1.79768 1.79599 1.79632 0.20941 0.21021 0.20787 0.70390 0.67629 0.70461 0.52143 0.48760 0.26872 1.13285 0.85892 0.97745 1.01334 1.18865 1.17047 0.90315 0.48162 0.47313 0.33765 1.13286 0.85890 0.97861 1.01919 1.19947 1.16205 0.90152 0.48735 0.46253 0.33633 1.15971 0.83060 0.84868 0.79671 1.10507 0.79382 1.01472 0.35068 0.19144 0.22645 1.17433 0.81421 0.72644 0.61780 0.86367 0.86276 0.91935 0.07529 0.11032 0.21252 1.17426 0.81415 0.72083 0.69763 0.85857 0.88480 0.93311 0.07936 0.14325 0.26656 1.17431 0.81425 0.72514 0.61179 0.85849 0.87852 0.91395 0.05554 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0.51354 0.27873 0.51268 0.27472 0.51242 0.27546 0.51325 0.29711 0.51324 0.29702 0.51019 0.27258 0.51081 0.23109 0.51396 0.25285 0.51053 0.25701 0.51402 0.28874 0.51399 0.28878 0.51458 0.24066 0.51458 0.23981 0.50875 0.21613 0.50596 0.20001 0.50861 0.27867 0.50739 0.23497 0.51352 0.26276 0.50882 0.28124 0.51308 0.27759 0.50454 0.22991 0.51081 0.27861 0.51115 0.27086 0.51082 0.27855 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 S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.926178 -0.537224 -0.538805 -0.317886 -0.376710 -0.572508 -0.334564 0.524456 -0.041177 -0.341379 -0.342374 -0.358766 -0.395608 -0.402600 -0.240579 -0.278905 -0.655849 -0.656396 -0.692580 0.208423 0.207729 0.212595 0.212119 0.189638 0.189736 0.217238 0.258097 0.233191 0.232456 0.197234 0.197233 0.244755 0.245605 0.275112 0.294029 0.212719 0.257640 0.223722 0.209940 0.209329 0.265555 0.210570 0.217985 0.210629 0.00000 -1.92617422e+00 -1.47077373e+00 -2.38902604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8958 -3.7383 -0.6072 6.1898 -127.0998 -124.5325 -123.3347 -18.7997 -0.3438 -2.9288 -2.1108 0.4565 1.6543 -18.7997 -0.3438 -2.9288 -59.2007 38.8810 -27.2910 0.9687 -41.3186 1.4543 -26.8872 14.1893 -14.6821 -8.6938 -11647.0712 -1324.8056 -915.2602 120.1500 -365.6860 323.5151 -72.0618 -442.8548 -80.3635 -2122.3814 -2110.3561 -380.8956 -68.8832 -133.6039 68.9740 0 -1188.5545951 6.885E-9 1.701E-5 -1.5693123,0.3393847,1.2299276,-13.9771279,-0.2556128,-2.1774965 C01 [X(C15H25N1O2S1)] -1.9261742 -1.4707737 -0.2389026 @ 0.000043958 -0.000084231 -0.000043309 0.000001871 -0.000000849 0.000048210 0.000008411 0.000020176 0.000019952 -0.000020614 0.000099674 -0.000011435 -0.000003944 0.000010397 -0.000000210 -0.000012652 0.000000351 -0.000005944 0.000001822 -0.000007404 -0.000008325 0.000000852 0.000000906 0.000002857 -0.000045790 -0.000009221 0.000007120 0.000040258 -0.000023883 0.000018498 0.000003874 -0.000031468 -0.000003138 -0.000004040 0.000005025 -0.000011982 -0.000017408 -0.000003524 -0.000004057 0.000018965 0.000007407 -0.000003459 0.000019859 0.000004185 0.000017155 -0.000010878 0.000012767 -0.000022950 -0.000020024 0.000009756 0.000008480 0.000017506 0.000022377 0.000031122 0.000008302 -0.000001169 -0.000008925 0.000000540 -0.000004587 0.000000016 0.000000919 0.000000681 -0.000005297 0.000006683 0.000000451 -0.000000317 -0.000001072 0.000000318 0.000002906 -0.000000851 0.000004622 0.000001168 0.000000603 0.000003576 -0.000007824 -0.000009086 0.000000182 -0.000001153 -0.000002875 -0.000009821 0.000000179 -0.000001673 -0.000008615 0.000002153 -0.000005312 0.000004598 0.000001619 0.000002447 0.000000901 -0.000007723 0.000002792 -0.000000030 -0.000003262 -0.000004441 -0.000002966 0.000004340 -0.000003475 0.000000601 -0.000002967 -0.000003347 -0.000008711 0.000001308 0.000006840 -0.000002212 0.000006044 -0.000001515 -0.000011034 0.000018048 -0.000003383 -0.000000405 0.000001199 0.000001204 -0.000003461 -0.000006278 -0.000007147 -0.000001184 -0.000017302 0.000000831 -0.000005993 0.000009459 -0.000003371 0.000000051 0.000000838 -0.000000955 0.000010355 -0.000014971 -0.000001682 -0.000003810 -0.000012290 -0.000003003 0.000005219 0.000000442 258.2309999999999 AuxInfo=1/0/N:19,17,18,12,10,11,7,5,6,13,14,15,16,8,9,4,2,3,1/E:(2,3)(5,6)(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:44SO1O1NCCCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1;s4;s4;s7;s8;s8;s9s13;s9s14;s10;s11;s12;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000249935 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H25NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.2309999999999 0 1 AuxInfo=1/0/N:19,17,18,12,10,11,7,5,6,13,14,15,16,8,9,4,2,3,1/E:(2,3)(5,6)(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:44SO1O1NCCCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1;s4;s4;s7;s8;s8;s9s13;s9s14;s10;s11;s12;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29867.inp" -scrdir="/scratch/" chk=000249935-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 000249935 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000072 0.087231 0.022030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.420171e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1575.5536084781 248 568 248 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.2309999999999 AuxInfo=1/0/N:19,17,18,12,10,11,7,5,6,13,14,15,16,8,9,4,2,3,1/E:(2,3)(5,6)(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:44SO1O1NCCCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1;s4;s4;s7;s8;s8;s9s13;s9s14;s10;s11;s12;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640028 0.000000 1.630214 2.837098 0.000000 1.870767 2.941986 2.774943 0.000000 6.935237 7.610153 7.779442 7.193035 0.000000 6.206343 6.844930 6.902520 6.839459 1.555911 0.000000 8.455725 9.098516 9.248679 8.730755 1.544393 2.579879 0.000000 4.687026 5.376527 5.429317 5.397007 2.556431 1.519466 3.932343 0.000000 1.886300 2.828682 2.869932 2.893739 5.095802 4.320540 6.598696 2.801566 0.000000 2.796795 3.784338 2.984280 1.491943 8.541319 8.171099 10.065313 6.729398 4.176535 0.000000 2.810079 3.281050 4.109009 1.488608 7.006886 6.885312 8.522265 5.542172 3.400460 2.590085 0.000000 9.371537 10.027463 10.255488 9.380964 2.578394 3.966104 1.546217 5.134763 7.587026 10.693663 9.007134 0.000000 4.149129 5.224388 4.586237 4.729123 3.385886 2.553821 4.752267 1.421585 2.409551 5.895298 5.184334 5.851998 0.000000 4.144859 4.436614 5.185501 5.018041 3.416118 2.555934 4.783117 1.419737 2.410897 6.437408 4.969958 5.888121 2.444381 0.000000 2.839338 4.114153 3.227116 3.467541 4.623787 3.857697 6.070817 2.468664 1.404422 4.563057 4.168727 7.077752 1.411237 2.835871 0.000000 2.830012 3.034822 4.039518 3.854060 4.647105 3.859874 6.096412 2.467642 1.403170 5.249798 3.893541 7.109129 2.834117 1.413053 2.472216 0.000000 3.332860 3.749450 3.403755 2.613506 9.771556 9.297143 11.311859 7.805521 5.074198 1.547682 3.414518 11.993814 7.081553 7.316070 5.704045 5.993598 0.000000 3.559755 3.336953 4.886085 2.618428 8.169113 8.027291 9.661406 6.689636 4.478873 3.269912 1.547877 10.121257 6.508042 5.868395 5.486389 4.698208 3.412497 0.000000 10.854803 11.490316 11.694858 10.913497 3.956660 5.154479 2.574647 6.472728 9.040995 12.219629 10.549820 1.543999 7.208125 7.245063 8.494732 8.527741 13.525320 11.648950 0.000000 6.753561 7.625719 7.514982 6.788986 1.108826 2.186734 2.183586 2.780385 4.990575 8.052073 6.665415 2.818361 3.145286 3.804807 4.318427 4.826132 9.381304 7.948005 4.254653 0.000000 6.768706 7.273136 7.813774 6.945411 1.108757 2.186339 2.184154 2.788805 5.006515 8.356875 6.546400 2.810848 3.782621 3.196459 4.813696 4.363610 9.523411 7.579741 4.251866 1.774970 0.000000 6.675352 7.082043 7.435173 7.479571 2.178379 1.107308 2.799020 2.166375 4.826193 8.854591 7.453485 4.238357 3.418344 2.699215 4.603949 4.093189 9.870438 8.453005 5.259121 3.092199 2.526880 0.000000 6.674283 7.458083 7.133596 7.349216 2.177385 1.107516 2.789255 2.166053 4.823415 8.581995 7.573122 4.236790 2.706895 3.409287 4.095705 4.596403 9.748295 8.799974 5.251553 2.533109 3.091266 1.779220 0.000000 8.793042 9.557677 9.408735 9.123817 2.181162 2.810608 1.110228 4.219944 6.928275 10.388519 9.077268 2.180601 4.827527 5.284263 6.213858 6.580139 11.672008 10.303061 2.799803 2.536088 3.099149 3.132827 2.562207 0.000000 8.803018 9.276557 9.646197 9.242330 2.181246 2.802466 1.110284 4.220648 6.937419 10.628172 8.993443 2.180457 5.261633 4.860235 6.565320 6.245761 11.787481 10.024884 2.802460 3.098829 2.543829 2.564077 3.105493 1.776062 0.000000 3.738002 4.696525 4.027290 2.067436 8.770915 8.587152 10.267905 7.217723 4.874898 1.108474 2.699451 10.747747 6.374635 6.996674 5.143235 5.902713 2.199492 3.386579 12.273294 8.188797 8.553312 9.333150 9.014623 10.615275 10.902134 0.000000 2.958895 4.222424 2.577801 2.094237 8.566457 8.103426 10.061567 6.682839 4.218085 1.104144 3.448786 10.761759 5.672291 6.576989 4.324685 5.467046 2.170165 4.310059 12.258037 8.026916 8.524567 8.841117 8.376024 10.268382 10.662750 1.782345 0.000000 2.830000 3.225657 4.308255 2.094527 6.024752 5.920722 7.533436 4.626567 2.812315 3.475924 1.107538 8.048210 4.473134 3.983398 3.656406 3.027765 4.350812 2.181924 9.584763 5.777792 5.510412 6.438467 6.683365 8.138115 7.953448 3.682366 4.167954 0.000000 3.716824 4.372878 4.831712 2.070956 7.118580 7.202698 8.589794 5.964646 4.119229 2.837328 1.108733 8.912286 5.520809 5.578994 4.609018 4.677582 3.863003 2.191920 10.449102 6.639181 6.668914 7.869999 7.859250 9.137897 9.164361 2.505367 3.650259 1.769191 0.000000 9.253114 9.777138 10.285954 9.198441 2.805271 4.251258 2.178466 5.254933 7.530596 10.553583 8.659674 1.109026 6.092978 5.763477 7.207141 6.928682 11.798701 9.657180 2.182149 3.143331 2.581308 4.423040 4.769658 3.093942 2.532368 10.578383 10.735141 7.675936 8.564375 0.000000 9.239950 10.040528 10.060467 9.074871 2.803136 4.255721 2.179184 5.252241 7.518860 10.307750 8.741648 1.109085 5.720035 6.122599 6.885630 7.228309 11.678907 9.940479 2.182041 2.587138 3.126543 4.774953 4.435395 2.535984 3.094387 10.277711 10.339502 7.862146 8.530675 1.774611 0.000000 5.009024 6.212455 5.210336 5.443511 3.447938 2.754384 4.613548 2.180312 3.406213 6.473290 5.983171 5.685277 1.096400 3.438086 2.170168 3.930456 7.746372 7.388794 6.949976 3.011415 4.103092 3.743504 2.505897 4.460713 5.256391 6.875479 6.116318 5.346290 6.182233 6.108097 5.436874 0.000000 5.001461 5.005136 6.127064 5.884319 3.502658 2.759875 4.672097 2.179370 3.407102 7.332832 5.649667 5.753322 3.438813 1.096357 3.932164 2.171891 8.123141 6.364626 7.020084 4.150940 3.094765 2.491155 3.731997 5.303681 4.519879 7.876586 7.555844 4.605930 6.273697 5.512544 6.169077 4.345021 0.000000 2.950976 4.467315 2.860670 3.345632 5.444262 4.745903 6.843023 3.467686 2.175979 4.133005 4.340109 7.792216 2.193537 3.929756 1.094262 3.455450 5.344306 5.714160 9.191701 4.980308 5.716170 5.563610 4.815944 6.879330 7.427537 4.694980 3.666549 4.087697 4.666615 7.989412 7.479663 2.523369 5.025944 0.000000 2.922974 2.515115 4.294543 4.014123 5.489163 4.756437 6.893542 3.471514 2.168168 5.369812 3.862904 7.854179 3.928512 2.202463 3.451398 1.095224 5.864542 4.303848 9.257293 5.750221 5.053542 4.819393 5.558868 7.462942 6.937475 6.058980 5.744015 3.054850 4.784894 7.557263 8.038912 5.024693 2.536064 4.339322 0.000000 4.304821 4.800027 4.072606 3.524527 10.667057 10.204484 12.197901 8.724188 6.023015 2.175475 4.362465 12.857874 7.896571 8.323560 6.509846 7.025088 1.106199 4.364156 14.385055 10.210630 10.466319 10.824858 10.592515 12.510119 12.720830 2.523593 2.476847 5.347673 4.632498 12.698505 12.483008 8.470301 9.166852 6.009130 6.944008 0.000000 2.950841 3.190435 2.811869 2.916311 9.767322 9.128447 11.303024 7.612578 4.817788 2.192299 3.860326 12.109524 6.927891 7.065980 5.532320 5.703789 1.103830 3.842557 13.623345 9.466355 9.556897 9.625738 9.550516 11.632861 11.706141 3.113545 2.513307 4.617310 4.526497 11.945841 11.869963 7.635648 7.855854 5.217253 5.519831 1.783003 0.000000 3.762814 3.804357 4.204923 2.941261 10.011957 9.621232 11.553377 8.143935 5.449931 2.220913 3.250518 12.165304 7.573518 7.508711 6.248818 6.166886 1.101364 2.777849 13.706159 9.671578 9.645007 10.136767 10.177370 12.007823 11.988082 2.583119 3.109869 4.230712 3.713439 11.871188 11.886391 8.318979 8.212485 6.039926 5.881087 1.789076 1.790581 0.000000 4.422467 4.076749 5.859607 3.524742 8.100408 8.114692 9.531610 6.894027 5.023909 4.292649 2.176814 9.869817 6.892878 6.007985 6.040909 4.992775 4.496198 1.106383 11.371616 7.932821 7.388882 8.483050 8.975744 10.266955 9.856955 4.269012 5.324023 2.444959 2.553721 9.299832 9.727914 7.788460 6.352674 6.395756 4.537845 5.407839 4.938442 3.790724 0.000000 4.164761 4.029326 5.246802 2.989852 9.122457 9.002748 10.619206 7.645701 5.322383 3.123516 2.211568 11.035040 7.336702 6.897434 6.231091 5.698998 3.000624 1.103315 12.568685 8.823453 8.564230 9.479266 9.729485 11.231776 11.032930 3.048572 4.226151 3.108164 2.518416 10.584232 10.786072 8.154307 7.440524 6.297980 5.335699 3.772480 3.650349 2.168985 1.782701 0.000000 3.211275 2.533184 4.556287 2.875167 8.349003 8.025406 9.846566 6.641886 4.299113 3.546605 2.194063 10.441135 6.538794 5.679228 5.480614 4.403853 3.387915 1.103056 11.954445 8.242402 7.773445 8.345312 8.799053 10.477177 10.113998 3.960686 4.505266 2.584914 3.108215 9.991292 10.353953 7.494075 6.121887 5.774143 3.820765 4.418977 3.505670 2.766407 1.792664 1.797202 0.000000 11.161205 11.665759 12.046767 11.356251 4.280111 5.308495 2.840317 6.689110 9.325846 12.716110 10.960518 2.198149 7.589281 7.332678 8.889539 8.670335 13.955343 11.977991 1.106379 4.818606 4.478088 5.178841 5.465558 3.159720 2.614822 12.834768 12.786059 9.945481 10.949980 2.548738 3.108337 7.426991 6.955963 9.668375 9.324429 14.860415 13.991585 14.103082 11.669167 12.945098 12.203853 0.000000 11.545504 12.186266 12.434117 11.457480 4.775725 6.095913 3.538090 7.329435 9.780314 12.741103 11.005240 2.203602 8.018394 8.056645 9.249678 9.284502 14.068706 12.078233 1.105383 4.944870 4.938378 6.247291 6.244033 3.817112 3.817932 12.708741 12.821801 10.069464 10.814315 2.529117 2.530136 7.760496 7.832710 9.915978 9.985597 14.911219 14.238974 14.207001 11.734184 12.962938 12.458775 1.786989 0.000000 11.151179 11.889733 11.854746 11.256254 4.279919 5.313897 2.842586 6.688463 9.317408 12.511990 11.026024 2.198418 7.292725 7.621260 8.630452 8.914235 13.854085 12.209141 1.106358 4.474267 4.815827 5.486324 5.176715 2.614523 3.167392 12.586733 12.454221 10.091088 10.923440 3.108540 2.547678 6.883463 7.491533 9.250030 9.722390 14.676006 13.927187 14.116345 12.015228 13.111745 12.504741 1.785759 1.786809 0.000000 C15H25NO2S 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 0 258.2309999999999 AuxInfo=1/0/N:19,17,18,12,10,11,7,5,6,13,14,15,16,8,9,4,2,3,1/E:(2,3)(5,6)(10,11)(12,13)(17,18)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:44SO1O1NCCCC3C3CCCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s5;s6;s1;s4;s4;s7;s8;s8;s9s13;s9s14;s10;s11;s12;s5;s5;s6;s6;s7;s7;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7366984 0.1134979 0.1087241 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= 14196 NPrTT= 69851 LenC2= 11593 LenP2D= 35354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.93D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 233 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1187.79445528095 -1187.34047014744 0.453985133516 -1187.41110385953 -0.070633712093 -1187.75004077357 -0.338936914039 -1188.41934497066 -0.669304197087 -1188.35660324760 0.062741723060 -1188.43452290981 -0.077919662215 -1188.55358815028 -0.119065240470 -1188.55412899138 -0.000540841098 -1188.55465427259 -0.000525281206 -1188.55467764341 -0.000023370822 -1188.55468179279 -0.000004149381 -1188.55457519821 0.000106594578 -1188.55457532689 -0.000000128681 -1188.55457509255 0.000000234339 -1188.55457553540 -0.000000442847 -1188.55457559071 -0.000000055308 -1188.55457559203 -0.000000001323 -1188.55457559222 -0.000000000191 -1188.55457559230 -0.000000000082 -1188.55457559232 -0.000000000012 -1188.55457559 21 1.183348361449e+03 -5.935336123126e+03 1.987879577606e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484411078. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.61D+02 6.29D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.22D+02 3.54D+00. 132 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 4.09D-01 7.33D-02. 132 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 1.13D-04 8.24D-04. 63 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.27D-08 6.87D-06. 6 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 8.83D-13 7.36D-08. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 5.71D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.10D-14 Solved reduced A of dimension 600 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.159 9.120 164.513 -7.997 5.863 178.356 399.806 1.294 302.751 -10.566 20.799 415.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3350.600S Fri Feb 2 19:43:46 2018 -88.28903 -18.75453 -18.75342 -14.03031 -9.95453 -9.94009 -9.93518 -9.93355 -9.93257 -9.93127 -9.92492 -9.92483 -9.91033 -9.90280 -9.89664 -9.89587 -9.88529 -9.88483 -9.88146 -7.87988 -5.89961 -5.89826 -5.89702 -0.96261 -0.86681 -0.83608 -0.80534 -0.74399 -0.71788 -0.69871 -0.69569 -0.68293 -0.66110 -0.63150 -0.60418 -0.57502 -0.57195 -0.55864 -0.53507 -0.52175 -0.52094 -0.47627 -0.45656 -0.44533 -0.42986 -0.42338 -0.41856 -0.40635 -0.39768 -0.39204 -0.38589 -0.38279 -0.38090 -0.37930 -0.37342 -0.37264 -0.34789 -0.34558 -0.34038 -0.33917 -0.33757 -0.32182 -0.32063 -0.31878 -0.31436 -0.29792 -0.29590 -0.29224 -0.28615 -0.28329 -0.25019 -0.24553 -0.24315 -0.23354 -0.23043 -0.22785 -0.19545 -0.07877 -0.07064 -0.05828 -0.00886 0.00335 0.02030 0.07467 0.07701 0.07950 0.08456 0.09060 0.09354 0.09683 0.10267 0.11810 0.11888 0.12743 0.13235 0.13440 0.14022 0.14128 0.14469 0.14621 0.14962 0.15632 0.16006 0.16341 0.17065 0.17236 0.17307 0.17612 0.17864 0.18347 0.19070 0.19506 0.19985 0.20357 0.20663 0.21557 0.22351 0.23082 0.23147 0.23988 0.24228 0.24738 0.26331 0.26801 0.27682 0.28005 0.28560 0.28957 0.29925 0.30369 0.30461 0.30654 0.31051 0.31524 0.32351 0.32540 0.32872 0.33943 0.34899 0.35268 0.35962 0.37048 0.37274 0.37559 0.38110 0.38661 0.39369 0.40504 0.40721 0.41861 0.42672 0.43522 0.43838 0.45100 0.46413 0.46960 0.48758 0.49127 0.50283 0.51401 0.52240 0.53220 0.57118 0.59796 0.60092 0.60844 0.62358 0.63343 0.63769 0.65399 0.67425 0.67915 0.69287 0.72843 0.73590 0.74895 0.77551 0.79257 0.79592 0.83384 0.83842 0.85187 0.86940 0.87499 0.88235 0.88878 0.92431 0.93168 0.94748 0.96687 0.98121 0.98363 0.99850 1.00204 1.01079 1.02720 1.03853 1.04325 1.05318 1.06415 1.07471 1.07778 1.08090 1.09447 1.11798 1.12616 1.13073 1.14150 1.16324 1.17225 1.17720 1.17855 1.18475 1.22358 1.22686 1.23487 1.25949 1.32176 1.34903 1.37293 1.40936 1.42822 1.47541 1.49758 1.58839 5.09234 5.14722 5.20457 7.43558 22.31265 22.48204 22.49154 22.53022 22.54330 22.55990 22.58930 22.61691 22.62242 22.64856 22.65509 22.66968 22.67128 22.70080 22.76732 31.46201 41.45011 41.46203 191.68150 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 S O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.926159 -0.537229 -0.538802 -0.317901 -0.376684 -0.572543 -0.334509 0.524312 -0.041072 -0.341238 -0.342373 -0.358755 -0.395488 -0.402617 -0.240699 -0.278948 -0.656026 -0.656439 -0.692575 0.208425 0.207714 0.212604 0.212137 0.189624 0.189711 0.217230 0.258057 0.233171 0.232485 0.197222 0.197223 0.244757 0.245625 0.275207 0.294026 0.212737 0.257684 0.223755 0.209959 0.209332 0.265569 0.210559 0.217984 0.210627 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 O O N C C C C C C C C C C C C C C C 0.926159 -0.537229 -0.538802 -0.317901 0.039456 -0.147802 0.044827 0.524312 -0.041072 0.134049 0.123283 0.035691 -0.150731 -0.156992 0.034509 0.015078 0.038151 0.028420 -0.053406 0.00000 -1.83489609e+00 1.51467459e+00 -5.19584115e-01 2.80158732e+02 9.11967476e+00 1.64512703e+02 -7.99737428e+00 5.86328616e+00 1.78356333e+02 -8.4181 -5.4551 -0.0023 -0.0014 -0.0012 10.3755 19.5456 23.7949 36.7559 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9919 23.5719 36.6239 42.5337 49.0920 57.7290 83.0010 93.4262 109.7741 121.2485 128.0320 138.8583 158.2505 160.1990 180.6183 215.7840 223.7182 236.8973 249.6886 257.1479 267.5768 300.6961 310.1998 342.0055 367.0349 383.9103 398.0262 406.5121 413.5480 446.1843 471.5523 538.2839 572.9356 621.9782 629.6742 727.0807 727.7314 740.7420 756.0780 758.4806 788.0450 800.1811 818.7969 835.8666 841.4619 859.4292 896.5942 900.6588 923.3374 953.4353 961.4499 983.7395 995.7206 999.8572 1004.3317 1042.9678 1053.1360 1057.3536 1070.0956 1073.5190 1074.0650 1084.2373 1109.2516 1122.4408 1160.4445 1181.0549 1182.2541 1196.8060 1213.8191 1240.5788 1254.4206 1274.8957 1284.1791 1288.8093 1299.4002 1301.4319 1301.6301 1337.2457 1345.4281 1353.7243 1354.0223 1386.7774 1387.1983 1388.3494 1394.4830 1397.4430 1437.9602 1450.6544 1464.5558 1465.8379 1466.7194 1471.6952 1472.6548 1475.0801 1475.8234 1483.5890 1485.6036 1489.6444 1493.6386 1593.1536 1593.7490 2954.2328 2966.5206 2972.4594 2973.3061 2975.5335 2984.7588 2986.8823 2990.3084 2992.7266 2993.8143 3014.5316 3028.5580 3030.4590 3051.8548 3060.3591 3070.0707 3073.1266 3079.0002 3082.4983 3105.4250 3115.6049 3130.6191 3133.0483 3157.1576 3165.9219 4.1551 4.0594 3.5735 3.1976 1.7725 3.3359 2.3723 2.4674 2.6046 2.8090 2.5138 3.2416 4.5291 3.3029 1.8621 3.2543 1.1317 2.8320 2.0652 3.5248 2.0611 3.7711 3.5772 3.6903 2.8926 3.2529 3.5780 2.8868 3.9900 4.1064 5.0719 3.0269 3.7539 6.8616 5.1928 3.6175 1.0704 1.9352 1.1257 1.2320 7.0927 4.5738 1.5391 1.2522 1.4212 1.4216 1.8729 2.2391 12.7857 1.2336 1.3981 1.3912 4.8985 3.6030 3.0729 3.3088 2.4355 1.9095 1.3657 1.8115 2.2494 1.7646 2.3326 1.2610 1.8237 1.1386 3.1429 1.5901 2.4967 1.3321 1.2920 1.2456 1.0961 1.1171 1.2395 1.3826 1.1489 1.4202 1.2059 1.6142 1.1770 1.2749 5.2759 1.2160 1.1951 2.7338 1.0750 1.0723 1.0933 1.1077 1.0442 1.9018 1.0465 1.1422 1.0474 1.0829 1.0469 1.0975 1.0497 6.2180 7.3092 1.0590 1.0592 1.0535 1.0418 1.0600 1.0592 1.0370 1.0476 1.0530 1.0984 1.1014 1.1010 1.1037 1.1047 1.0991 1.1009 1.0993 1.0984 1.0979 1.1022 1.1000 1.0891 1.0895 1.0954 1.0959 0.0009 0.0013 0.0028 0.0034 0.0025 0.0066 0.0096 0.0127 0.0185 0.0243 0.0243 0.0368 0.0668 0.0499 0.0358 0.0893 0.0334 0.0936 0.0759 0.1373 0.0869 0.2009 0.2028 0.2543 0.2296 0.2825 0.3340 0.2811 0.4020 0.4817 0.6645 0.5167 0.7260 1.5640 1.2131 1.1267 0.3340 0.6256 0.3791 0.4176 2.5951 1.7255 0.6080 0.5155 0.5929 0.6187 0.8870 1.0701 6.4224 0.6607 0.7615 0.7932 2.8615 2.1222 1.8262 2.1206 1.5915 1.2578 0.9214 1.2300 1.5289 1.2222 1.6910 0.9360 1.4470 0.9357 2.5883 1.3419 2.1674 1.2079 1.1978 1.1928 1.0650 1.0932 1.2330 1.3797 1.1469 1.4963 1.2861 1.7429 1.2714 1.4446 5.9817 1.3810 1.3692 3.1455 1.3097 1.3295 1.3817 1.4023 1.3235 2.4269 1.3372 1.4643 1.3441 1.4043 1.3613 1.4349 1.3797 9.2986 10.9385 5.4455 5.4920 5.4843 5.4262 5.5295 5.5597 5.4508 5.5193 5.5569 5.8007 5.8971 5.9501 5.9718 6.0620 6.0653 6.1133 6.1166 6.1352 6.1463 6.2626 6.2912 6.2892 6.3009 6.4330 6.4716 1.0176 0.5423 0.1240 1.1441 0.1015 0.6976 0.4225 0.1473 0.5407 1.2340 0.7153 0.7368 2.5099 1.3381 1.1241 1.7490 0.0100 2.3386 8.5971 10.0018 4.8368 2.1744 2.7945 6.0024 2.5664 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