Gaussian 09 GINC-KIMIK2026 CBGUSER 000208536 EM64L-G09RevD.01 10-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 276.22639999999984 0 1 AuxInfo=1/0/N:19,20,13,14,7,17,18,11,12,8,9,16,15,10,5,6,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)(17,18)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,17.1,18.1/rA:44SOO1O1NNCCCC3C3C3CCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s5s7;s6s7;s1;s10;s10;s6;s6;s2;s2;s11s15;s12s15;s16;s16;s7;s7;s8;s8;s9;s9;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17011.inp" -scrdir="/scratch/" chk=000208536.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 000208536 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 19 19 19 20 20 20 3 4 5 10 15 16 8 27 9 13 14 8 9 21 22 23 24 25 26 11 12 17 28 18 29 30 31 32 33 34 35 17 18 19 20 36 37 38 39 40 41 42 43 44 1.4567 1.4544 1.7153 1.714 1.3597 1.4794 1.4797 1.0248 1.5016 1.4938 1.495 1.539 1.5362 1.1067 1.1081 1.1165 1.1149 1.1096 1.1215 1.3991 1.4067 1.3943 1.1003 1.386 1.0978 1.101 1.0998 1.1009 1.0989 1.1111 1.0988 1.406 1.4156 1.5201 1.5189 1.1114 1.0847 1.0876 1.0954 1.0982 1.0996 1.0959 1.0977 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 15 1 1 8 9 9 13 8 8 8 9 9 21 5 5 5 7 7 23 6 6 6 7 7 25 1 1 11 10 10 17 10 10 18 6 6 6 30 30 31 6 6 6 33 33 34 2 2 17 2 2 2 19 19 20 11 11 15 12 12 15 16 16 16 39 39 40 16 16 16 42 42 43 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 4 5 10 5 10 10 16 8 27 27 13 14 14 9 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 11 12 12 17 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 19 20 36 20 36 36 15 37 37 15 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.7065 110.2766 109.3723 103.6707 110.7049 104.1501 120.2428 121.5493 117.5501 112.8874 111.1777 109.6609 110.305 113.3539 110.3986 108.447 108.8442 109.7455 105.7757 115.0151 107.0021 110.0793 108.924 109.3962 106.0133 110.5744 113.0057 108.2557 109.6204 109.0078 106.2103 120.6114 119.4011 119.9834 120.7728 119.9645 119.2626 120.573 119.6459 119.7792 109.0526 114.8662 108.9665 108.2239 107.318 108.1572 114.9415 108.466 109.2467 107.6435 108.356 107.9756 125.421 113.0657 121.5079 101.6283 108.2007 108.1319 113.8349 111.9395 112.3383 118.4892 120.0508 121.4592 118.6735 121.9599 119.3663 111.5222 111.3102 111.3236 108.227 107.8063 106.4308 111.6633 112.0218 111.2991 107.7482 107.4001 106.4302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 5 5 16 16 15 15 15 1 1 1 27 27 27 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 1 1 12 12 1 1 11 11 10 10 28 28 10 10 29 29 2 2 18 18 2 2 17 17 2 2 2 20 20 20 36 36 36 2 2 2 19 19 19 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 10 10 15 15 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 8 27 8 27 8 27 11 12 11 12 11 12 17 18 19 20 36 7 23 24 7 23 24 7 25 26 7 25 26 30 31 32 30 31 32 33 34 35 33 34 35 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 17 28 17 28 18 29 18 29 15 37 15 37 15 38 15 38 11 37 11 37 12 38 12 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -56.0379 90.583 177.0943 -36.2848 61.209 -152.17 28.267 -151.0005 159.5495 -19.7179 -89.6046 91.128 -4.4253 176.4189 160.9522 -78.918 42.9974 94.5012 -144.3729 -29.6073 -53.5289 67.597 -177.6374 -81.1333 42.1674 159.5167 156.617 -80.0823 37.267 59.801 -61.8486 176.6535 -178.3232 60.0272 -61.4707 64.5854 -55.9264 -173.3923 -58.1829 -178.6946 63.8395 -77.2701 162.6576 47.1978 45.1364 -74.9358 169.6043 160.5923 40.5201 -74.9398 -59.5378 175.2229 59.357 177.197 51.9576 -63.9082 61.874 -63.3654 -179.2313 -179.3974 0.6712 -0.1342 179.9344 179.4194 -0.0679 0.1473 -179.34 0.0689 -179.6154 -179.9993 0.3165 -0.0943 -179.8961 179.3923 -0.4095 -179.1053 0.5743 -0.0164 179.6632 179.2224 -0.9705 0.0293 179.8364 176.3326 -62.6876 55.8804 60.2583 -178.7619 -60.1938 -68.49 52.4898 171.0578 -174.1037 64.934 -54.0893 -61.9424 177.0953 58.072 66.6031 -54.3593 -173.3826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 264 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= 14878 NPrTT= 73644 LenC2= 12914 LenP2D= 39771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.80D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00318 0.00347 0.00391 0.00443 0.00450 0.00482 0.00834 0.00886 0.01246 0.01337 0.01853 0.01959 0.02048 0.02059 0.02072 0.02090 0.02118 0.02127 0.02175 0.02188 0.02304 0.03637 0.03659 0.04307 0.04682 0.04746 0.05292 0.05327 0.05462 0.05582 0.05736 0.05753 0.05819 0.06299 0.06871 0.06948 0.07239 0.07435 0.07948 0.08690 0.09418 0.09872 0.10202 0.11121 0.11995 0.12454 0.12626 0.13077 0.13840 0.15425 0.15892 0.15936 0.15957 0.15999 0.16000 0.16000 0.16006 0.16010 0.16019 0.16035 0.16044 0.16071 0.16108 0.16328 0.16865 0.16953 0.17333 0.17794 0.17916 0.19332 0.19636 0.20557 0.22035 0.22624 0.23232 0.23613 0.24360 0.25085 0.25652 0.25856 0.27993 0.28573 0.30266 0.30747 0.30901 0.31206 0.31664 0.31961 0.32077 0.32269 0.32556 0.32609 0.32689 0.32841 0.33053 0.33128 0.33440 0.33550 0.33602 0.33739 0.33746 0.33786 0.33810 0.33898 0.33940 0.34061 0.34126 0.34169 0.34194 0.34325 0.34727 0.35090 0.35648 0.37214 0.41097 0.42013 0.43457 0.44573 0.45131 0.45880 0.47300 0.48331 0.54994 0.79150 0.92856 RFO step: Lambda=-3.59691354D-08. 1 2 0.00108521 0.00000030 0.00000017 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.09201 3.07529 3.49560 3.53326 2.63523 2.82677 2.80303 1.95555 2.81248 2.79448 2.80349 2.92320 2.91848 2.09640 2.09493 2.09567 2.08814 2.11803 2.08728 2.65187 2.66040 2.66842 2.07174 2.65418 2.06841 2.08617 2.11669 2.08819 2.11402 2.08479 2.09013 2.68729 2.68800 2.89369 2.90684 2.09694 2.06549 2.06665 2.08767 2.08451 2.08608 2.08876 2.08524 2.08634 2.07351 2.00800 1.88546 1.79590 1.91420 1.76050 2.09434 2.11279 1.85285 2.02177 1.97185 1.93664 1.94580 2.00040 1.91650 1.87761 1.89327 1.92214 1.84796 2.05445 1.82962 1.89131 1.91377 1.90176 1.86346 1.97897 1.93801 1.86553 1.89489 1.90616 1.87741 2.07882 2.05222 2.15162 2.06573 2.10319 2.11418 2.06110 2.09751 2.12440 1.93206 1.97049 1.91186 1.88310 1.87984 1.88365 1.97119 1.90172 1.91510 1.89659 1.87947 1.89849 2.18316 2.00035 2.09960 1.82900 1.91904 1.88918 1.97503 1.91286 1.93427 2.08972 2.07465 2.11881 2.09858 2.11634 2.06826 1.92209 1.93274 1.92529 1.89688 1.89463 1.89135 1.92176 1.95507 1.91908 1.88776 1.89102 1.88759 -0.92264 1.42941 3.07872 -0.85242 1.10110 -2.83003 0.52751 -2.58058 2.81181 -0.29628 -1.58535 1.58974 -0.06734 3.08763 2.80854 -1.34683 0.76836 1.56795 -2.58346 -0.59858 -0.71381 1.41797 -2.88034 -1.21324 0.92572 2.96860 2.86996 -1.27426 0.76861 1.05401 -1.05916 3.12446 -3.03410 1.13591 -0.96365 1.10830 -1.00105 -3.07791 -1.10609 3.06774 0.99088 -1.34655 2.84853 0.81475 0.78938 -1.29873 2.95067 2.79273 0.70462 -1.32916 -0.99618 3.12434 1.08199 3.13854 0.97588 -1.06648 1.12353 -1.03914 -3.08149 -3.10837 0.04711 -0.00229 -3.13000 3.10623 -0.01582 -0.00035 -3.12241 0.00068 -3.13969 3.12829 -0.01208 0.00459 -3.13825 3.12633 -0.01651 -3.12401 0.01633 0.00349 -3.13935 3.12270 -0.01768 -0.00622 3.13659 -3.13024 -1.03172 1.06198 1.06216 -3.12251 -1.02881 -1.10639 0.99213 3.08583 3.12924 1.02782 -1.07157 -1.11551 3.06625 0.96686 1.04131 -1.06012 3.12368 0.00002 0.00008 -0.00002 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00004 -0.00003 -0.00007 -0.00036 -0.00035 -0.00038 0.00007 0.00013 0.00007 0.00008 0.00014 0.00008 -0.00005 -0.00005 -0.00007 -0.00007 -0.00006 -0.00008 0.00011 0.00013 0.00014 0.00010 0.00012 0.00013 0.00017 0.00010 0.00024 0.00022 0.00015 0.00028 0.00017 0.00010 0.00024 0.00018 0.00017 0.00017 0.00017 0.00017 0.00016 0.00015 0.00014 0.00014 0.00004 0.00010 -0.00001 0.00005 -0.00004 0.00000 0.00001 0.00005 0.00003 -0.00001 -0.00004 -0.00007 -0.00003 0.00001 -0.00007 -0.00002 -0.00004 0.00000 -0.00004 -0.00001 0.00004 0.00000 0.00004 0.00000 -0.00045 -0.00040 -0.00043 -0.00042 -0.00037 -0.00040 -0.00047 -0.00042 -0.00046 0.00012 0.00010 0.00011 0.00010 0.00008 0.00008 0.00018 0.00016 0.00017 0.00003 0.00016 -0.00030 -0.00040 -0.00002 -0.00006 0.00001 -0.00007 0.00009 0.00010 0.00008 -0.00009 -0.00004 0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00004 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00012 -0.00012 0.00020 0.00013 -0.00013 0.00005 0.00007 0.00021 0.00030 0.00018 0.00003 -0.00010 -0.00015 0.00009 -0.00006 -0.00001 0.00002 -0.00002 -0.00003 -0.00012 0.00002 -0.00005 -0.00005 0.00022 -0.00002 0.00004 0.00001 -0.00011 0.00002 0.00006 -0.00003 0.00013 -0.00001 -0.00012 0.00007 -0.00002 -0.00005 0.00006 -0.00004 -0.00002 0.00001 -0.00005 -0.00001 0.00004 0.00001 0.00001 -0.00006 0.00000 0.00000 0.00004 0.00002 0.00001 0.00000 0.00004 -0.00004 0.00003 0.00009 0.00000 -0.00005 0.00000 -0.00007 0.00001 -0.00003 0.00002 0.00002 -0.00005 0.00003 0.00005 0.00007 -0.00012 0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00118 -0.00034 -0.00105 -0.00021 -0.00097 -0.00013 0.00057 0.00060 0.00047 0.00050 0.00059 0.00063 -0.00039 -0.00029 0.00021 0.00022 0.00019 0.00007 -0.00006 -0.00010 -0.00089 -0.00102 -0.00106 0.00011 0.00018 0.00009 0.00037 0.00044 0.00035 -0.00008 -0.00010 -0.00007 -0.00031 -0.00033 -0.00030 0.00009 0.00008 0.00008 0.00025 0.00024 0.00023 0.00063 0.00072 0.00066 0.00067 0.00077 0.00070 0.00061 0.00070 0.00063 0.00003 -0.00003 -0.00004 0.00003 -0.00003 -0.00004 0.00006 0.00000 -0.00001 0.00002 0.00015 -0.00002 0.00012 -0.00003 0.00001 0.00000 0.00004 0.00003 0.00005 -0.00011 -0.00009 0.00000 0.00001 -0.00004 -0.00003 0.00009 0.00006 -0.00002 -0.00005 -0.00009 -0.00010 0.00001 0.00000 -0.00094 -0.00086 -0.00089 -0.00105 -0.00097 -0.00100 -0.00092 -0.00084 -0.00087 -0.00023 -0.00021 -0.00023 -0.00016 -0.00014 -0.00016 -0.00025 -0.00023 -0.00025 3.09204 3.07545 3.49530 3.53285 2.63522 2.82670 2.80304 1.95548 2.81257 2.79458 2.80356 2.92311 2.91844 2.09641 2.09494 2.09567 2.08811 2.11802 2.08728 2.65191 2.66043 2.66840 2.07177 2.65416 2.06841 2.08615 2.11668 2.08819 2.11401 2.08478 2.09013 2.68729 2.68799 2.89373 2.90688 2.09693 2.06549 2.06664 2.08767 2.08450 2.08607 2.08875 2.08523 2.08633 2.07340 2.00789 1.88566 1.79603 1.91407 1.76055 2.09440 2.11300 1.85315 2.02195 1.97188 1.93655 1.94565 2.00049 1.91644 1.87760 1.89330 1.92212 1.84794 2.05433 1.82965 1.89126 1.91371 1.90198 1.86343 1.97901 1.93803 1.86543 1.89491 1.90622 1.87738 2.07895 2.05221 2.15151 2.06580 2.10317 2.11413 2.06115 2.09748 2.12439 1.93207 1.97044 1.91185 1.88314 1.87985 1.88366 1.97113 1.90172 1.91509 1.89663 1.87949 1.89850 2.18315 2.00039 2.09956 1.82904 1.91914 1.88919 1.97498 1.91286 1.93419 2.08973 2.07462 2.11883 2.09861 2.11629 2.06829 1.92214 1.93281 1.92517 1.89688 1.89463 1.89135 1.92170 1.95507 1.91907 1.88777 1.89105 1.88762 -0.92381 1.42907 3.07767 -0.85263 1.10014 -2.83016 0.52808 -2.57998 2.81228 -0.29578 -1.58475 1.59037 -0.06774 3.08735 2.80875 -1.34661 0.76855 1.56803 -2.58351 -0.59868 -0.71470 1.41694 -2.88140 -1.21313 0.92590 2.96868 2.87033 -1.27382 0.76896 1.05393 -1.05926 3.12439 -3.03441 1.13558 -0.96395 1.10840 -1.00097 -3.07783 -1.10584 3.06798 0.99111 -1.34592 2.84925 0.81541 0.79005 -1.29796 2.95138 2.79333 0.70532 -1.32852 -0.99615 3.12431 1.08195 3.13857 0.97584 -1.06652 1.12358 -1.03914 -3.08150 -3.10836 0.04727 -0.00231 -3.12988 3.10620 -0.01581 -0.00035 -3.12236 0.00071 -3.13964 3.12818 -0.01217 0.00459 -3.13824 3.12629 -0.01654 -3.12392 0.01640 0.00347 -3.13940 3.12260 -0.01779 -0.00621 3.13659 -3.13118 -1.03258 1.06109 1.06111 -3.12348 -1.02981 -1.10731 0.99129 3.08496 3.12901 1.02761 -1.07180 -1.11567 3.06611 0.96670 1.04106 -1.06035 3.12343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000009 0.005343 0.001085 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.977031e-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 2 2 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 19 19 19 20 20 20 3 4 5 10 15 16 8 27 9 13 14 8 9 21 22 23 24 25 26 11 12 17 28 18 29 30 31 32 33 34 35 17 18 19 20 36 37 38 39 40 41 42 43 44 1.6362 1.6274 1.8498 1.8697 1.3945 1.4959 1.4833 1.0348 1.4883 1.4788 1.4835 1.5469 1.5444 1.1094 1.1086 1.109 1.105 1.1208 1.1045 1.4033 1.4078 1.4121 1.0963 1.4045 1.0946 1.104 1.1201 1.105 1.1187 1.1032 1.106 1.4221 1.4224 1.5313 1.5382 1.1097 1.093 1.0936 1.1047 1.1031 1.1039 1.1053 1.1035 1.104 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 15 1 1 8 9 9 13 8 8 8 9 9 21 5 5 5 7 7 23 6 6 6 7 7 25 1 1 11 10 10 17 10 10 18 6 6 6 30 30 31 6 6 6 33 33 34 2 2 17 2 2 2 19 19 20 11 11 15 12 12 15 16 16 16 39 39 40 16 16 16 42 42 43 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 4 5 10 5 10 10 16 8 27 27 13 14 14 9 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 11 12 12 17 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 19 20 36 20 36 36 15 37 37 15 38 38 39 40 41 40 41 41 42 43 44 43 44 44 118.8036 115.0501 108.0288 102.8974 109.6758 100.8693 119.9967 121.0537 106.1603 115.839 112.9789 110.9614 111.4862 114.6145 109.8074 107.5791 108.4766 110.1305 105.8805 117.7113 104.8297 108.3642 109.6507 108.9628 106.7683 113.3865 111.0399 106.8871 108.5693 109.2147 107.5675 119.1077 117.5835 123.279 118.3574 120.504 121.1337 118.0922 120.1787 121.7194 110.6991 112.9009 109.5417 107.8936 107.7069 107.9252 112.9408 108.9605 109.727 108.6665 107.6859 108.7755 125.0857 114.6118 120.2981 104.7943 109.9532 108.2422 113.1609 109.5985 110.8254 119.7324 118.8687 121.3988 120.24 121.2575 118.5025 110.1276 110.7377 110.3111 108.683 108.5545 108.3666 110.1087 112.0175 109.955 108.1605 108.3473 108.1511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 10 10 3 3 4 4 5 5 16 16 15 15 15 1 1 1 27 27 27 13 13 13 14 14 14 9 9 9 14 14 14 9 9 9 13 13 13 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 1 1 12 12 1 1 11 11 10 10 28 28 10 10 29 29 2 2 18 18 2 2 17 17 2 2 2 20 20 20 36 36 36 2 2 2 19 19 19 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 10 10 15 15 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 8 27 8 27 8 27 11 12 11 12 11 12 17 18 19 20 36 7 23 24 7 23 24 7 25 26 7 25 26 30 31 32 30 31 32 33 34 35 33 34 35 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 17 28 17 28 18 29 18 29 15 37 15 37 15 38 15 38 11 37 11 37 12 38 12 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -52.8632 81.8994 176.3974 -48.84 63.0885 -162.1489 30.2241 -147.8566 161.1049 -16.9758 -90.8337 91.0856 -3.8584 176.9084 160.9173 -77.1678 44.0236 89.8372 -148.0212 -34.296 -40.8982 81.2434 -165.0314 -69.5137 53.04 170.088 164.4366 -73.0098 44.0382 60.3903 -60.6856 179.0183 -173.8414 65.0828 -55.2134 63.5011 -57.3559 -176.3512 -63.3744 175.7685 56.7732 -77.1514 163.2087 46.6818 45.228 -74.412 169.0612 160.0116 40.3717 -76.1552 -57.0768 179.0115 61.9933 179.8253 55.9136 -61.1046 64.3734 -59.5383 -176.5565 -178.0966 2.6992 -0.1315 -179.3356 177.974 -0.9066 -0.0201 -178.9007 0.0389 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.22639999999984 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6.352555 6.994395 5.021145 7.144419 8.203244 7.300920 5.104607 3.826292 5.078506 3.793129 3.731488 4.204058 6.356477 3.656613 7.681996 1.783771 1.799331 0.000000 5.363391 8.532601 4.068037 6.809132 5.682198 2.178566 4.277745 5.079280 2.779850 5.829827 5.102537 7.234104 2.782405 1.118693 7.421859 8.552627 6.056639 7.926518 9.990847 8.450429 4.905877 4.622430 6.051980 4.745532 2.710642 2.906683 6.065980 4.015067 7.889865 3.814074 2.664646 3.083852 0.000000 3.800142 7.255145 2.431255 5.209493 4.547235 2.116970 4.005792 4.319563 2.663389 4.252232 3.675692 5.638528 3.395185 1.103223 6.049619 7.485836 4.780076 6.403605 8.979424 7.354779 4.652946 4.676490 5.396448 3.916978 3.199714 2.267947 5.016686 2.678747 6.260521 4.231087 3.806373 3.652472 1.805155 0.000000 5.042824 6.961796 3.984293 6.583810 5.559653 2.128838 4.636416 4.939419 3.407691 4.920885 3.880666 6.255696 2.675862 1.106049 5.972094 6.846672 4.562207 6.690998 8.281094 6.705956 5.520257 4.944100 5.868555 4.247717 3.831649 3.559332 6.209726 2.819980 7.084438 3.665195 3.127330 2.407015 1.796278 1.796086 0.000000 6.785762 2.123235 7.168430 7.844834 7.222639 6.605365 7.826946 6.839482 7.759222 5.013860 4.047831 5.053287 6.731677 6.847178 2.681882 1.109651 2.688286 4.047910 2.171643 2.193439 8.840808 7.934278 7.071563 5.785047 8.703712 7.943316 8.253584 4.570702 6.085482 6.741586 7.767146 6.049424 7.864320 6.963650 6.159714 0.000000 4.994450 2.800863 5.130157 6.224680 5.636218 4.736061 6.168921 5.314431 5.879165 3.405600 2.163083 3.940184 5.154642 4.843136 2.199201 2.671534 1.093010 3.465491 4.133264 2.954010 7.167240 6.450108 5.818491 4.248104 6.836338 5.948933 6.640141 2.506712 5.034115 5.362858 6.190108 4.599888 5.899159 4.855763 4.237862 2.136187 0.000000 4.995472 2.543705 6.155535 5.101294 5.642217 7.502326 7.630112 6.183346 7.945196 3.417816 3.933200 2.182374 8.297600 7.911143 2.168861 4.037897 3.446156 1.093623 4.704476 4.741744 8.248589 8.161181 6.316515 5.614109 9.065643 7.688136 6.439720 5.029370 2.547515 8.170088 9.388080 8.181482 9.018593 7.480427 7.775439 4.519765 4.356612 0.000000 9.121817 3.380458 9.581033 10.000089 9.586850 9.113964 10.307574 9.260947 10.287565 7.279994 6.469513 7.007775 9.141588 9.297689 4.597989 2.174745 5.063674 5.739757 1.104746 2.824844 11.312180 10.360799 9.379058 8.237161 11.221169 10.470152 10.609036 7.064859 7.921053 9.113905 10.139702 8.375535 10.279600 9.410582 8.527408 2.532274 4.590210 5.780852 0.000000 8.333194 2.632821 9.065361 9.099260 8.590121 8.750405 9.523127 8.323923 9.748805 6.494434 5.928892 6.025460 8.836545 9.176028 3.844955 2.181230 4.604418 4.734534 1.103073 3.516648 10.460258 9.575311 8.285746 7.393639 10.741745 9.938903 9.587475 6.677682 6.837879 8.633227 9.902124 8.236929 10.223354 9.245842 8.576610 2.498033 4.453720 4.638369 1.793866 0.000000 8.677902 2.641643 9.321456 9.291764 9.278009 9.473596 10.435933 9.221884 10.492396 6.811348 6.302512 6.231899 9.748505 9.663317 4.030340 2.176449 4.936963 4.852966 1.103904 2.812314 11.352292 10.638870 9.335545 8.282288 11.512677 10.521158 10.255585 7.108816 7.001881 9.707596 10.808986 9.121426 10.715295 9.582595 9.013940 3.091036 4.824663 4.615422 1.793097 1.789623 0.000000 8.144165 3.445522 8.210978 9.100440 9.010805 7.989827 9.645420 8.786748 9.250268 6.440743 5.439013 6.485575 8.226274 7.773410 4.167448 2.181056 4.159021 5.456989 2.850845 1.105323 10.652759 9.869735 9.215317 7.722600 10.133122 9.274490 10.004309 5.842310 7.483931 8.513716 9.146030 7.413960 8.688073 7.775549 6.903559 2.532661 3.489759 5.813135 2.667278 3.853177 3.217796 0.000000 6.514170 2.756886 6.562481 7.416759 7.563708 6.826462 8.406280 7.519007 7.965894 4.874053 3.954659 4.990235 7.338481 6.557825 2.953490 2.203736 2.821521 4.148177 3.524866 1.103459 9.347573 8.788898 8.061066 6.510637 8.899637 7.843557 8.516778 4.423889 5.979753 7.685032 8.290196 6.686035 7.531365 6.376612 5.819029 2.567234 2.410751 4.676447 3.852009 4.363632 3.807769 1.788760 0.000000 7.743704 2.745877 8.017404 8.412086 8.769765 8.493523 9.871655 8.828914 9.576059 5.998326 5.334539 5.715928 8.980306 8.311507 3.594363 2.178133 4.087478 4.575891 2.781441 1.104043 10.786628 10.243220 9.244026 7.852614 10.554355 9.437002 9.719133 5.995205 6.577316 9.223063 9.969080 8.326613 9.304323 8.093795 7.596989 3.104649 3.871438 4.695662 3.133145 3.793550 2.578235 1.791343 1.787616 0.000000 0.4185629 0.1655741 0.1362852 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= 250 250 250 250 250 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 14878 NPrTT= 73644 LenC2= 12821 LenP2D= 39299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.81D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1278.95856829652 -1279.01624668521 -0.057678388693 -1279.44308219259 -0.426835507379 -1279.52383303688 -0.080750844290 -1279.62681434894 -0.102981312054 -1279.63274554910 -0.005931200168 -1279.63407560375 -0.001330054642 -1279.63434755315 -0.000271949401 -1279.63436532589 -0.000017772740 -1279.63428652682 0.000078799070 -1279.63428644328 0.000000083535 -1279.63428704881 -0.000000605524 -1279.63428723314 -0.000000184337 -1279.63428728974 -0.000000056591 -1279.63428729256 -0.000000002828 -1279.63428729277 -0.000000000203 -1279.63428729269 0.000000000079 -1279.63428729280 -0.000000000112 -1279.63428729 18 1.275968542004e+03 -6.675013831769e+03 2.282489192766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.81883830e-01 2.45237511e+00 8.99224051e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020049488 0.071383300 0.077310897 0.012938603 0.003762133 0.003057205 -0.092139767 0.036692297 -0.144544570 0.030771996 -0.169568250 0.040176315 -0.015392375 0.032041704 0.033126553 -0.015271223 -0.001989014 -0.011552940 -0.003665127 0.002927341 0.000001572 0.006501118 0.005039353 0.009175110 0.007248456 -0.009469810 -0.002277721 0.052634111 0.030625876 -0.003194946 -0.016824252 0.006283634 -0.008024061 -0.003862091 -0.016029744 0.010694532 0.014960868 -0.004218583 0.007786848 0.012678580 -0.007997976 0.007199774 0.000348086 -0.008417043 0.005496853 0.005011875 -0.001998875 0.006169177 0.001310922 0.000272247 -0.000152438 -0.003423349 0.001991666 -0.003192879 0.005272069 0.007573984 0.002225262 -0.001252516 -0.001536707 -0.009837649 -0.000278714 -0.001695521 0.001715308 0.000652385 0.000697653 0.000643109 0.000061882 -0.001948339 -0.004196896 -0.005436581 -0.004582255 0.001839689 -0.003829277 0.004443493 -0.001789606 -0.000575524 0.011127711 0.003952828 0.004778634 -0.009617047 -0.004767146 0.001864726 -0.001663766 0.002315800 -0.001661655 0.001023252 -0.001206348 -0.000953068 0.001359372 0.001963793 -0.009153526 -0.001981663 -0.005441690 0.001761278 0.002052759 -0.001494493 -0.010200349 0.002358283 -0.003527094 -0.002237733 0.004364244 0.000458497 0.002255286 0.004406352 -0.002785140 0.003895632 0.001662669 -0.001264293 -0.000861545 0.003920013 -0.003149408 0.003129608 -0.000536191 0.001038483 0.001349837 0.005583111 -0.003154862 -0.002566442 0.001462402 0.002997735 0.000075509 -0.003696124 -0.002976847 0.000866499 0.005832517 -0.002220872 -0.004433487 -0.000520440 -0.001528469 0.003601150 -0.001420017 0.002935028 0.169568250 0.025101567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1279.70593898121 -1279.70596379944 -0.000024818229 -1279.70595654653 0.000007252909 -1279.70596417646 -0.000007629924 -1279.70596444570 -0.000000269245 -1279.70596447564 -0.000000029936 -1279.70596448099 -0.000000005349 -1279.70596448146 -0.000000000476 -1279.70596448150 -0.000000000039 -1279.70596448154 -0.000000000035 -1279.70596448 10 1.274272332696e+03 -6.577573073556e+03 2.235090305109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 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 -88.293140 -18.801552 -18.752497 -18.751513 -14.023661 -13.990718 -9.984441 -9.976606 -9.949084 -9.934912 -9.931103 -9.930242 -9.925543 -9.920754 -9.911402 -9.910374 -9.902686 -9.901435 -9.900975 -9.900343 -7.883624 -5.903225 -5.902113 -5.900876 -0.977823 -0.964244 -0.865739 -0.833302 -0.822936 -0.800476 -0.739010 -0.705467 -0.699677 -0.691408 -0.640319 -0.634831 -0.632946 -0.608465 -0.583621 -0.565358 -0.555181 -0.528450 -0.509961 -0.496948 -0.472371 -0.449376 -0.443005 -0.433348 -0.425019 -0.421723 -0.413099 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0.54150 0.89274 0.91056 0.80769 -0.05303 0.19389 0.18486 1.17430 0.81434 0.73384 0.68596 0.92879 0.80373 0.94079 0.22432 0.09506 0.21788 1.17430 0.81429 0.73293 0.69874 0.92990 0.95975 0.78422 0.21783 0.23938 0.08427 1.17449 0.81403 0.78063 0.29622 0.80013 0.87752 0.84580 -0.00630 -0.06144 0.08540 1.17451 0.81408 0.75016 0.53696 0.93310 0.74772 0.84173 0.07937 0.05848 0.04522 1.17431 0.81414 0.74647 0.52449 0.89155 0.90072 0.84678 0.00991 0.21420 0.24186 1.17434 0.81410 0.74978 0.55935 0.93220 0.86653 0.82837 0.13355 0.10611 0.20661 1.17423 0.81430 0.72593 0.69692 0.87755 0.91822 0.92198 0.14968 0.20148 0.20818 1.17423 0.81434 0.72609 0.68673 0.93396 0.92490 0.85988 0.23640 0.21154 0.11854 0.51136 0.28196 0.51343 0.28218 0.51059 0.25049 0.50894 0.22650 0.51156 0.30385 0.50896 0.23485 0.49019 0.19604 0.50423 0.18059 0.50640 0.20486 0.51568 0.26030 0.50813 0.29987 0.51351 0.26901 0.50947 0.29842 0.50866 0.20906 0.51393 0.28276 0.51820 0.28363 0.51512 0.23593 0.51015 0.22740 0.50802 0.28511 0.50891 0.25517 0.50789 0.26402 0.50779 0.27631 0.51069 0.24457 0.50748 0.26006 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.954556 -0.276762 -0.543199 -0.539673 -0.516995 -0.120045 -0.414707 -0.367825 -0.333847 -0.095690 -0.227559 -0.223135 -0.619011 -0.635605 0.393531 0.018671 -0.364420 -0.370941 -0.688468 -0.686610 0.206685 0.204392 0.238918 0.264563 0.184581 0.256189 0.313764 0.315172 0.288743 0.224021 0.191995 0.217482 0.192112 0.282277 0.203305 0.198173 0.248953 0.262453 0.206866 0.235916 0.228086 0.215892 0.244741 0.232457 0.00000 6.38097451e-01 2.76952006e+00 1.34653599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6219 7.0394 0.3423 7.2319 -111.8818 -140.4256 -127.4803 -1.8997 -10.5024 -4.3209 14.7141 -13.8297 -0.8844 -1.8997 -10.5024 -4.3209 88.4155 101.9330 -101.1606 74.2698 40.1248 -19.6535 18.9577 11.0202 -44.2711 -4.9368 -6963.8669 -2766.7640 -1277.3013 -316.0535 125.5076 -504.3389 396.9455 257.8690 364.1438 -1532.5150 -1351.3710 -624.8981 24.4303 83.9622 -147.9069 0 -1279.7059645 4.372E-9 1.813E-5 10.9395476,-10.2820213,-0.6575263,-1.4124076,-7.8082743,-3.2125022 C01 [X(C14H24N2O3S1)] 0.6380975 2.7695201 0.1346536 @ 0.000064147 0.000115995 0.000008009 -0.000018784 0.000007397 -0.000002473 -0.000023526 0.000002376 -0.000016076 0.000023592 -0.000074205 0.000011040 -0.000028754 -0.000021184 -0.000025231 0.000016789 -0.000013397 0.000016109 0.000011591 -0.000019566 -0.000002501 0.000006183 0.000018121 -0.000008220 -0.000017876 0.000001164 0.000025800 -0.000081729 -0.000050010 0.000007681 0.000015788 0.000004945 -0.000001741 0.000007211 0.000002484 -0.000003056 -0.000006765 0.000028081 0.000008640 -0.000008939 0.000006179 -0.000010055 0.000015047 -0.000007537 -0.000008306 0.000009015 -0.000021404 -0.000001764 -0.000006039 0.000003017 -0.000001773 -0.000000495 -0.000002280 -0.000006186 0.000001070 0.000013294 -0.000001368 -0.000002509 0.000009742 -0.000016663 0.000000743 -0.000002678 0.000010822 0.000004848 -0.000001477 0.000008280 0.000000937 0.000000219 0.000000392 0.000006893 -0.000004938 0.000008665 0.000002880 -0.000006152 0.000005645 0.000002500 0.000003411 -0.000003205 0.000010248 0.000004832 -0.000000175 0.000000764 0.000002472 0.000000898 0.000002319 -0.000003615 -0.000007710 0.000002233 -0.000001877 0.000002969 0.000003666 -0.000002328 0.000007220 0.000001663 0.000001819 0.000006781 -0.000000601 0.000004999 0.000009787 -0.000003355 0.000002127 0.000003367 -0.000001031 0.000005279 0.000005007 0.000001298 -0.000004889 -0.000000337 -0.000002947 -0.000000017 -0.000000236 -0.000002806 -0.000005367 -0.000007325 0.000008185 -0.000000422 -0.000004952 0.000004546 0.000001647 -0.000005851 -0.000008368 -0.000006057 -0.000004872 -0.000003069 0.000002897 -0.000000507 -0.000001881 0.000003101 -0.000003719 -0.000004683 0.000003801 -0.000002810 276.22639999999984 AuxInfo=1/0/N:19,20,13,14,7,17,18,11,12,8,9,16,15,10,5,6,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)(17,18)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,17.1,18.1/rA:44SOO1O1NNCCCC3C3C3CCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s5s7;s6s7;s1;s10;s10;s6;s6;s2;s2;s11s15;s12s15;s16;s16;s7;s7;s8;s8;s9;s9;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000208536 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H24N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.22639999999984 0 1 AuxInfo=1/0/N:19,20,13,14,7,17,18,11,12,8,9,16,15,10,5,6,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)(17,18)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,17.1,18.1/rA:44SOO1O1NNCCCC3C3C3CCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s5s7;s6s7;s1;s10;s10;s6;s6;s2;s2;s11s15;s12s15;s16;s16;s7;s7;s8;s8;s9;s9;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18128.inp" -scrdir="/scratch/" chk=000208536-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 000208536 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000248 0.000067 0.090781 0.025846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.754435e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1788.5044777284 256 588 256 81 81 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 0 276.22639999999984 AuxInfo=1/0/N:19,20,13,14,7,17,18,11,12,8,9,16,15,10,5,6,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)(17,18)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,17.1,18.1/rA:44SOO1O1NNCCCC3C3C3CCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s5s7;s6s7;s1;s10;s10;s6;s6;s2;s2;s11s15;s12s15;s16;s16;s7;s7;s8;s8;s9;s9;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.042263 0.000000 1.636222 6.755195 0.000000 1.627376 6.718404 2.809172 0.000000 1.849794 6.671925 2.943130 2.722853 0.000000 4.100957 7.161832 3.400076 5.686606 3.966408 0.000000 3.786806 7.963932 3.812141 5.040760 2.593646 2.534736 0.000000 2.907341 6.712881 3.532526 4.126045 1.483298 3.079092 1.546890 0.000000 3.805374 8.040425 3.175208 5.210377 3.342097 1.488298 1.544393 2.601559 0.000000 1.869719 4.174208 2.840200 2.862370 2.867395 4.376736 4.613426 3.417638 4.660960 0.000000 2.831578 3.762044 3.159662 4.125329 3.644857 3.714183 4.638624 3.663540 4.432480 1.403309 0.000000 2.813445 3.674641 4.053923 3.109600 3.630735 5.736482 5.726267 4.354329 5.974802 1.407822 2.473730 0.000000 5.420763 7.647563 4.867176 7.014405 4.996710 1.478777 3.112398 3.792954 2.473905 5.466673 4.640526 6.740829 0.000000 4.496637 7.433411 3.333496 6.015249 4.899587 1.483541 3.826194 4.328180 2.448606 4.769365 3.988362 6.166589 2.448421 0.000000 4.653005 1.394505 5.385781 5.404794 5.349243 6.007149 6.723589 5.473254 6.780073 2.783865 2.451110 2.451189 6.656968 6.307365 0.000000 6.996283 1.495861 7.457162 7.872339 7.607938 7.352246 8.509996 7.423128 8.440341 5.154725 4.374632 4.950595 7.631584 7.509969 2.503602 0.000000 4.143884 2.499323 4.533321 5.255979 4.855152 4.725160 5.796071 4.757625 5.647022 2.417763 1.412066 2.847253 5.366371 4.949137 1.422054 2.963848 0.000000 4.123077 2.370684 5.186678 4.496162 4.837959 6.428817 6.691064 5.301510 6.915290 2.411820 2.839986 1.404530 7.252124 6.818138 1.422427 3.765020 2.467085 0.000000 8.312649 2.398373 8.899916 9.093177 8.788232 8.708177 9.723808 8.576768 9.781831 6.449539 5.786864 6.047207 8.866569 8.955978 3.702349 1.531274 4.391634 4.734715 0.000000 7.295471 2.484793 7.494530 8.151964 8.210502 7.611521 9.084502 8.117280 8.766750 5.547257 4.685291 5.472239 7.999729 7.465383 3.187616 1.538235 3.382895 4.409280 2.561999 0.000000 4.093358 8.832244 4.159074 5.073779 2.776457 3.468652 1.109368 2.187825 2.168363 5.244062 5.486540 6.272960 4.080706 4.600932 7.555301 9.475581 6.711945 7.361517 10.683208 10.046638 0.000000 4.774564 8.288368 4.826353 6.054962 3.473048 2.837813 1.108587 2.158167 2.189197 5.351014 5.210271 6.416309 2.848748 4.254354 7.148372 8.717970 6.203605 7.239615 9.847191 9.389140 1.769945 0.000000 3.734740 6.921366 4.582889 4.729026 2.066895 3.979007 2.185516 1.108983 3.526931 4.042866 4.352213 4.715680 4.405376 5.322495 5.788890 7.670059 5.252755 5.552945 8.676695 8.540458 2.620064 2.368385 0.000000 2.936817 5.811337 3.454606 4.362272 2.110443 2.645043 2.173656 1.104997 2.747495 2.877868 2.780740 3.910168 3.314966 3.847997 4.605516 6.411374 3.772776 4.661523 7.596343 7.092763 3.087116 2.588725 1.777058 0.000000 4.818554 9.103503 4.038730 6.130810 4.305286 2.160791 2.178037 3.546073 1.120815 5.770097 5.505836 7.088348 2.706695 2.833695 7.864450 9.429992 6.688992 8.033263 10.769621 9.715751 2.461386 2.510449 4.341905 3.788484 0.000000 3.139462 7.995670 2.266441 4.436817 3.086719 2.095253 2.174390 2.863878 1.104538 4.292915 4.260802 5.608120 3.391252 2.531034 6.668296 8.504239 5.595193 6.669367 9.903121 8.716304 2.497926 3.095178 3.908738 3.066806 1.795425 0.000000 2.357576 7.644359 3.283641 2.772026 1.034830 4.535292 2.802955 2.146871 3.603175 3.746445 4.603513 4.418481 5.580701 5.421982 6.316287 8.618985 5.852597 5.701713 9.794980 9.191535 2.560349 3.730620 2.575455 3.010664 4.392491 3.239190 0.000000 2.951475 4.678708 2.764842 4.459795 3.671576 2.723607 4.081054 3.447695 3.596648 2.175557 1.096320 3.459218 3.717968 2.898229 3.453636 5.056981 2.190131 3.936016 6.505528 5.243078 4.985369 4.638603 4.296456 2.554970 4.609821 3.485030 4.568230 0.000000 2.912010 4.557784 4.344118 2.625648 3.653581 6.404626 6.046448 4.660501 6.415873 2.174687 3.454523 1.094553 7.477163 6.870640 3.454772 5.919458 3.941332 2.187987 6.914668 6.440531 6.418579 6.804914 4.940990 4.460651 7.503019 5.956299 4.239992 4.345756 0.000000 5.524805 7.614788 5.278212 7.068879 4.759764 2.135307 2.790568 3.377591 2.747386 5.523696 4.819590 6.685218 1.103953 3.409733 6.656017 7.672535 5.492424 7.178873 8.800289 8.243999 3.774414 2.212092 3.740223 2.984037 3.049124 3.770188 5.347417 4.068122 7.375995 0.000000 6.214318 8.742542 5.490827 7.768328 5.759534 2.174980 3.575861 4.577079 2.790354 6.458052 5.672700 7.767583 1.120103 2.795000 7.751018 8.679818 6.437546 8.334723 9.914755 8.979369 4.355923 3.224296 5.174771 4.278096 2.549070 3.727745 6.203635 4.695883 8.461898 1.798109 0.000000 5.880296 7.204804 5.320626 7.505495 5.655862 2.121562 4.081007 4.496790 3.423057 5.604261 4.552974 6.830943 1.105021 2.659021 6.352555 6.994395 5.021144 7.144418 8.203243 7.300920 5.104606 3.826292 5.078505 3.793129 3.731487 4.204057 6.356476 3.656612 7.681996 1.783771 1.799331 0.000000 5.363391 8.532601 4.068038 6.809133 5.682198 2.178566 4.277746 5.079280 2.779850 5.829828 5.102537 7.234105 2.782405 1.118694 7.421860 8.552628 6.056639 7.926518 9.990847 8.450429 4.905876 4.622430 6.051980 4.745532 2.710642 2.906683 6.065980 4.015067 7.889866 3.814074 2.664646 3.083852 0.000000 3.800141 7.255144 2.431255 5.209493 4.547234 2.116969 4.005792 4.319562 2.663389 4.252231 3.675691 5.638528 3.395184 1.103223 6.049619 7.485836 4.780075 6.403604 8.979424 7.354778 4.652945 4.676490 5.396447 3.916977 3.199714 2.267947 5.016685 2.678747 6.260521 4.231087 3.806373 3.652472 1.805156 0.000000 5.042824 6.961797 3.984293 6.583811 5.559653 2.128838 4.636416 4.939419 3.407690 4.920885 3.880666 6.255697 2.675861 1.106048 5.972094 6.846672 4.562207 6.690998 8.281094 6.705956 5.520256 4.944100 5.868554 4.247717 3.831648 3.559332 6.209726 2.819980 7.084438 3.665195 3.127330 2.407015 1.796278 1.796087 0.000000 6.785762 2.123235 7.168430 7.844834 7.222639 6.605365 7.826946 6.839481 7.759222 5.013859 4.047831 5.053287 6.731677 6.847177 2.681881 1.109652 2.688286 4.047910 2.171642 2.193439 8.840808 7.934278 7.071563 5.785046 8.703712 7.943316 8.253583 4.570702 6.085482 6.741586 7.767146 6.049424 7.864321 6.963650 6.159714 0.000000 4.994450 2.800864 5.130157 6.224681 5.636218 4.736060 6.168921 5.314430 5.879164 3.405600 2.163083 3.940185 5.154642 4.843135 2.199201 2.671535 1.093011 3.465492 4.133264 2.954010 7.167239 6.450107 5.818491 4.248104 6.836337 5.948932 6.640141 2.506711 5.034116 5.362857 6.190107 4.599887 5.899159 4.855763 4.237861 2.136187 0.000000 4.995472 2.543706 6.155535 5.101294 5.642218 7.502326 7.630112 6.183346 7.945196 3.417816 3.933200 2.182373 8.297601 7.911143 2.168862 4.037897 3.446157 1.093623 4.704477 4.741744 8.248589 8.161181 6.316515 5.614109 9.065644 7.688137 6.439720 5.029371 2.547515 8.170088 9.388081 8.181482 9.018594 7.480427 7.775439 4.519765 4.356613 0.000000 9.121818 3.380459 9.581034 10.000089 9.586851 9.113964 10.307574 9.260947 10.287565 7.279994 6.469513 7.007776 9.141588 9.297689 4.597989 2.174745 5.063674 5.739758 1.104746 2.824844 11.312180 10.360799 9.379059 8.237161 11.221169 10.470152 10.609036 7.064859 7.921054 9.113906 10.139702 8.375535 10.279600 9.410582 8.527408 2.532274 4.590211 5.780853 0.000000 8.333194 2.632821 9.065360 9.099260 8.590121 8.750404 9.523126 8.323922 9.748804 6.494433 5.928891 6.025460 8.836545 9.176027 3.844954 2.181230 4.604418 4.734533 1.103073 3.516647 10.460257 9.575311 8.285746 7.393638 10.741745 9.938902 9.587474 6.677681 6.837879 8.633226 9.902124 8.236928 10.223354 9.245841 8.576609 2.498033 4.453720 4.638369 1.793867 0.000000 8.677902 2.641643 9.321456 9.291763 9.278010 9.473596 10.435932 9.221883 10.492396 6.811347 6.302511 6.231899 9.748505 9.663316 4.030340 2.176449 4.936963 4.852966 1.103905 2.812314 11.352292 10.638870 9.335545 8.282288 11.512677 10.521158 10.255584 7.108816 7.001881 9.707595 10.808986 9.121426 10.715295 9.582594 9.013940 3.091036 4.824663 4.615422 1.793097 1.789623 0.000000 8.144165 3.445522 8.210978 9.100440 9.010806 7.989827 9.645420 8.786747 9.250267 6.440743 5.439012 6.485575 8.226274 7.773409 4.167448 2.181056 4.159021 5.456990 2.850845 1.105323 10.652758 9.869735 9.215316 7.722600 10.133122 9.274489 10.004308 5.842310 7.483932 8.513715 9.146029 7.413960 8.688073 7.775549 6.903559 2.532661 3.489759 5.813135 2.667278 3.853176 3.217796 0.000000 6.514170 2.756886 6.562481 7.416760 7.563709 6.826461 8.406280 7.519006 7.965894 4.874053 3.954659 4.990236 7.338481 6.557824 2.953490 2.203736 2.821521 4.148178 3.524865 1.103459 9.347572 8.788899 8.061066 6.510637 8.899637 7.843557 8.516778 4.423889 5.979754 7.685032 8.290196 6.686035 7.531366 6.376612 5.819029 2.567234 2.410751 4.676447 3.852009 4.363632 3.807769 1.788759 0.000000 7.743704 2.745876 8.017404 8.412086 8.769765 8.493522 9.871655 8.828913 9.576058 5.998326 5.334538 5.715928 8.980306 8.311506 3.594363 2.178132 4.087478 4.575892 2.781441 1.104043 10.786628 10.243220 9.244026 7.852614 10.554355 9.437001 9.719133 5.995205 6.577316 9.223063 9.969080 8.326612 9.304323 8.093795 7.596989 3.104649 3.871438 4.695663 3.133145 3.793550 2.578235 1.791343 1.787616 0.000000 C14H24N2O3S 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 0 276.22639999999984 AuxInfo=1/0/N:19,20,13,14,7,17,18,11,12,8,9,16,15,10,5,6,3,4,2,1/E:(1,2)(3,4)(6,7)(8,9)(17,18)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,17.1,18.1/rA:44SOO1O1NNCCCC3C3C3CCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s5s7;s6s7;s1;s10;s10;s6;s6;s2;s2;s11s15;s12s15;s16;s16;s7;s7;s8;s8;s9;s9;s5;s11;s12;s13;s13;s13;s14;s14;s14;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4185629 0.1655741 0.1362852 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= 14878 NPrTT= 73644 LenC2= 12821 LenP2D= 39299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.81D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1278.98847262518 -1279.18060251480 -0.192129889617 -1278.50464161865 0.675960896156 -1279.13095864734 -0.626317028690 -1279.53661016917 -0.405651521836 -1278.92094700951 0.615663159665 -1279.62920753727 -0.708260527766 -1279.70511869863 -0.075911161358 -1279.70558702797 -0.000468329335 -1279.70601475342 -0.000427725460 -1279.70609528901 -0.000080535588 -1279.70610125742 -0.000005968408 -1279.70597490995 0.000126347471 -1279.70597197476 0.000002935191 -1279.70597561542 -0.000003640660 -1279.70597543558 0.000000179839 -1279.70597564356 -0.000000207980 -1279.70597566126 -0.000000017696 -1279.70597566194 -0.000000000680 -1279.70597566207 -0.000000000132 -1279.70597566205 0.000000000014 -1279.70597566208 -0.000000000028 -1279.70597566 22 1.274272385618e+03 -6.577573116658e+03 2.235090277650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589915. 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= 32896 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= 1.42D-14 1.00D-09 XBig12= 3.96D+02 9.11D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 2.03D+02 3.80D+00. 132 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 5.46D-01 1.01D-01. 132 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.52D-04 1.51D-03. 74 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 2.52D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 2.25D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.02D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 612 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.587 12.085 207.603 2.818 -6.303 155.427 414.060 15.315 415.888 27.895 -27.137 304.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4049.900S 2017-11-10T01:26:57.000+01:00 -88.29314 -18.80155 -18.75250 -18.75151 -14.02365 -13.99072 -9.98445 -9.97661 -9.94909 -9.93491 -9.93110 -9.93025 -9.92554 -9.92075 -9.91139 -9.91037 -9.90268 -9.90143 -9.90097 -9.90035 -7.88363 -5.90323 -5.90212 -5.90088 -0.97782 -0.96425 -0.86574 -0.83330 -0.82294 -0.80049 -0.73901 -0.70547 -0.69968 -0.69141 -0.64032 -0.63483 -0.63294 -0.60847 -0.58362 -0.56536 -0.55518 -0.52845 -0.50996 -0.49695 -0.47237 -0.44938 -0.44301 -0.43335 -0.42502 -0.42172 -0.41310 -0.41235 -0.40250 -0.39890 -0.39302 -0.38800 -0.37777 -0.37588 -0.36391 -0.36077 -0.35753 -0.34992 -0.34136 -0.34003 -0.33469 -0.32944 -0.32282 -0.32159 -0.31746 -0.30150 -0.29565 -0.29207 -0.28674 -0.25044 -0.24722 -0.24021 -0.23064 -0.22721 -0.21264 -0.20244 -0.16421 -0.07621 -0.06223 -0.05633 -0.00483 0.00957 0.02650 0.04503 0.07070 0.07536 0.07697 0.08310 0.08738 0.09391 0.10143 0.10299 0.10610 0.11381 0.11667 0.12095 0.12432 0.13451 0.13807 0.14220 0.14869 0.15539 0.16034 0.16424 0.16775 0.17086 0.17484 0.17927 0.18016 0.18319 0.19288 0.19456 0.19965 0.20751 0.21023 0.21439 0.22341 0.22871 0.23576 0.24678 0.25087 0.25692 0.25967 0.26745 0.27834 0.28411 0.28813 0.29406 0.29834 0.31173 0.31527 0.31928 0.32674 0.33832 0.33992 0.34801 0.34999 0.35521 0.36199 0.36255 0.36886 0.37424 0.37842 0.38566 0.38921 0.39037 0.39589 0.40702 0.40957 0.41930 0.42441 0.43898 0.44319 0.44664 0.46138 0.46988 0.48101 0.49174 0.50974 0.52028 0.52219 0.55519 0.57587 0.59917 0.60064 0.60672 0.62614 0.62881 0.64480 0.66114 0.67726 0.68191 0.69708 0.71658 0.72934 0.77102 0.78187 0.80055 0.81163 0.81652 0.82974 0.84071 0.86069 0.86350 0.87324 0.89603 0.90881 0.91445 0.92944 0.93819 0.94449 0.95108 0.96808 0.97624 0.99458 1.00333 1.01843 1.02988 1.03782 1.04798 1.05262 1.06725 1.08275 1.09007 1.10226 1.11233 1.11731 1.13229 1.13673 1.15315 1.17309 1.17724 1.19964 1.21423 1.22344 1.24721 1.26043 1.26924 1.28279 1.31159 1.37504 1.41450 1.42237 1.46176 1.49712 1.52975 1.58698 1.80780 5.07936 5.08880 5.15677 7.40425 22.27249 22.47340 22.49316 22.51746 22.54503 22.56097 22.60759 22.61002 22.61473 22.62511 22.62574 22.66354 22.70374 22.77680 31.43743 31.52373 41.44854 41.47026 41.56478 191.64613 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.954408 -0.276714 -0.543152 -0.539662 -0.517003 -0.120153 -0.414546 -0.367790 -0.334037 -0.095796 -0.227384 -0.223089 -0.618611 -0.635681 0.393345 0.018631 -0.364368 -0.370931 -0.688486 -0.686537 0.206641 0.204362 0.238895 0.264552 0.184628 0.256225 0.313758 0.315194 0.288745 0.223945 0.191922 0.217404 0.192118 0.282295 0.203323 0.198171 0.248977 0.262445 0.206891 0.235925 0.228096 0.215875 0.244727 0.232443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O N N C C C C C C C C C C C C C C 0.954408 -0.276714 -0.543152 -0.539662 -0.203245 -0.120153 -0.003543 0.135657 0.106816 -0.095796 0.087811 0.065657 0.014659 0.042055 0.393345 0.216801 -0.115391 -0.108486 -0.017575 0.006508 0.00000 1.15320962e+00 2.29242143e+00 1.22857696e+00 2.62586600e+02 1.20848312e+01 2.07603013e+02 2.81774907e+00 -6.30348220e+00 1.55427443e+02 -10.8947 -5.8005 -0.0019 -0.0018 -0.0017 9.6012 12.4190 33.2184 34.5105 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 2.7193 33.0526 34.4179 54.6519 68.6904 83.7403 90.3371 101.9885 110.4165 135.6134 154.9740 160.2501 179.3816 187.4936 199.4693 213.3697 238.7345 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