Gaussian 09 GINC-KIMIK2023 CBGUSER 000232719 EM64L-G09RevD.01 19-Dec-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 308.3359999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8400.inp" -scrdir="/scratch/" chk=000232719.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 000232719 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 9 11 10 12 5 6 9 7 8 10 7 23 24 8 25 26 27 28 29 30 31 32 33 34 13 15 14 16 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 1.8313 1.7619 1.8313 1.7619 1.5002 1.5021 1.4798 1.5002 1.5021 1.4797 1.5406 1.1118 1.1134 1.5415 1.1111 1.1119 1.1118 1.1134 1.1111 1.1119 1.1117 1.1102 1.1117 1.1101 1.3955 1.3979 1.3955 1.3979 1.3991 1.0943 1.3991 1.0943 1.3986 1.0902 1.3987 1.0902 1.399 1.0882 1.399 1.0882 1.3995 1.0884 1.3995 1.0884 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 5 5 6 7 7 8 3 3 3 7 7 23 3 3 3 8 8 25 4 4 4 5 5 27 4 4 4 6 6 29 1 1 1 3 3 31 2 2 2 4 4 33 1 1 13 2 2 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 12 6 9 9 8 10 10 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 3 31 32 31 32 32 4 33 34 33 34 34 13 15 15 14 16 16 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 105.5252 105.5205 109.8426 111.9698 111.162 109.8444 111.9696 111.1674 109.4416 112.7308 108.51 109.734 108.9306 107.4042 109.1942 108.5281 112.7426 109.1171 109.6237 107.5629 109.442 112.7308 108.5086 109.7334 108.9314 107.405 109.1937 108.5279 112.7429 109.1172 109.6237 107.5633 108.2022 105.1274 109.3714 115.4373 110.5882 107.8767 108.1957 105.1255 109.3712 115.4387 110.596 107.8756 121.5977 116.8841 121.4359 121.5916 116.8899 121.4361 119.0506 120.4967 120.4526 119.0506 120.495 120.4543 119.0529 120.878 120.0691 119.053 120.878 120.069 120.1843 119.8115 120.0032 120.1839 119.8124 120.0026 120.1333 119.8493 120.0171 120.1331 119.8489 120.0177 120.1397 119.9631 119.8971 120.1401 119.9624 119.8975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 11 11 11 9 9 12 12 12 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 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 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 11 11 10 10 10 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 31 32 13 15 4 33 34 14 16 7 23 24 7 23 24 8 25 26 8 25 26 1 31 32 1 31 32 5 27 28 5 27 28 6 29 30 6 29 30 2 33 34 2 33 34 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 44 74.0988 -162.0339 -46.4318 -52.9877 130.268 74.0889 -162.0468 -46.4471 -53.0485 130.2086 59.879 -62.5394 178.6283 -176.1052 61.4765 -57.3558 -60.23 -179.0726 61.878 175.2852 56.4426 -62.6068 76.0248 -41.4013 -164.2063 -160.7007 81.8732 -40.9317 59.8768 -62.5411 178.6265 -176.0992 61.4829 -57.3495 -60.2273 -179.0695 61.8806 175.2831 56.4408 -62.6091 76.0746 -41.3453 -164.1561 -160.6447 81.9354 -40.8754 -59.3979 64.7929 -177.885 64.793 -171.0162 -53.6942 -177.886 -53.6952 63.6268 60.0636 178.5383 -63.9033 178.5388 -62.9864 54.572 -63.9033 54.5715 172.1298 -176.8866 3.2081 -0.2901 179.8045 176.5115 -3.5005 -0.2384 179.7496 -176.8852 3.2122 -0.29 179.8074 176.5099 -3.5014 -0.2385 179.7503 0.5445 -179.8171 -179.5501 0.0884 0.5445 -179.8169 -179.5529 0.0858 0.5149 -179.6721 -179.4732 0.3397 0.5148 -179.6721 -179.4741 0.339 -0.2725 179.6649 -179.9103 0.0272 -0.2727 179.6649 -179.9106 0.0269 -0.2643 179.7982 179.9231 -0.0144 -0.2641 179.7983 179.9231 -0.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 248 264 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= 17020 NPrTT= 83962 LenC2= 13759 LenP2D= 41686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.86D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00500 0.00562 0.00636 0.00710 0.00719 0.00880 0.00890 0.01209 0.01341 0.01825 0.01895 0.01911 0.02079 0.02098 0.02100 0.02101 0.02102 0.02102 0.02103 0.02104 0.02107 0.02108 0.02111 0.02113 0.02127 0.02136 0.02236 0.02461 0.02567 0.04072 0.04461 0.04823 0.05309 0.05599 0.05934 0.05978 0.06069 0.06597 0.06690 0.06818 0.07582 0.08571 0.08694 0.08822 0.08839 0.09010 0.09649 0.10936 0.11947 0.12551 0.13341 0.14224 0.14681 0.15741 0.15950 0.15982 0.15997 0.15999 0.15999 0.16001 0.16001 0.16003 0.16013 0.16164 0.17222 0.18329 0.19113 0.20619 0.21483 0.21975 0.22000 0.22005 0.22318 0.22399 0.23358 0.23506 0.23767 0.23986 0.24573 0.25005 0.27276 0.28352 0.29069 0.29930 0.30662 0.31193 0.32183 0.32246 0.32257 0.32384 0.32403 0.32407 0.32415 0.32430 0.32469 0.32488 0.32582 0.32593 0.33007 0.33778 0.34212 0.34321 0.34582 0.34741 0.34791 0.34984 0.34995 0.34998 0.35018 0.35020 0.35100 0.35750 0.37415 0.41711 0.41722 0.42107 0.42571 0.45327 0.45753 0.45759 0.45821 0.45901 0.46200 0.46506 0.48735 RFO step: Lambda= 0.00000000D+00. 1 2 0.00120462 0.00000077 0.00000043 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.61376 3.48417 3.61325 3.48430 2.79955 2.80359 2.75739 2.79968 2.80360 2.75767 2.90093 2.11280 2.08854 2.90840 2.09052 2.11306 2.11280 2.08852 2.09049 2.11308 2.10453 2.08291 2.10461 2.08294 2.67659 2.67698 2.67659 2.67697 2.67183 2.06991 2.67183 2.06992 2.67152 2.07004 2.67153 2.07004 2.67353 2.07173 2.67354 2.07173 2.67337 2.07088 2.67337 2.07088 2.07046 2.07047 1.77488 1.77520 1.95549 1.99363 1.99348 1.95507 1.99375 1.99270 1.92561 1.94027 1.88769 1.90484 1.91480 1.89018 1.91875 1.89961 1.95091 1.90988 1.89574 1.88843 1.92550 1.94038 1.88768 1.90478 1.91491 1.89014 1.91868 1.89972 1.95063 1.90983 1.89595 1.88853 1.99239 1.78095 1.86829 1.99137 1.91567 1.90731 1.99260 1.78095 1.86840 1.99136 1.91541 1.90728 2.12961 2.05353 2.09945 2.12956 2.05350 2.09952 2.08512 2.07841 2.11962 2.08507 2.07839 2.11970 2.09000 2.09223 2.10091 2.08997 2.09223 2.10094 2.10468 2.08419 2.09416 2.10468 2.08419 2.09416 2.09993 2.08552 2.09767 2.09991 2.08554 2.09767 2.08690 2.09906 2.09722 2.08693 2.09904 2.09721 1.34420 -2.78199 -0.77937 -0.73761 2.44094 1.34269 -2.78340 -0.78077 -0.73901 2.43995 0.99108 -1.12472 3.08548 -2.99050 1.17688 -0.89610 -0.99979 -3.09144 1.10692 2.98172 0.89007 -1.19475 1.24171 -0.79702 -2.94423 -2.75832 1.48613 -0.66108 0.99196 -1.12376 3.08643 -2.99105 1.17641 -0.89658 -1.00069 -3.09230 1.10605 2.98179 0.89019 -1.19466 1.23932 -0.79955 -2.94652 -2.76197 1.48234 -0.66463 -0.96780 1.16898 -3.04577 1.16896 -2.97744 -0.90901 -3.04578 -0.90900 1.15943 0.98534 3.07078 -1.15405 3.07073 -1.12701 0.93134 -1.15431 0.93114 2.98949 -3.12174 0.01148 -0.01806 3.11516 3.10319 -0.04849 -0.00211 3.12938 -3.12104 0.01263 -0.01778 3.11589 3.10253 -0.04903 -0.00237 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0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00012 -0.00012 0.00002 0.00002 0.00001 -0.00026 -0.00029 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00006 0.00001 0.00001 0.00004 0.00000 -0.00008 -0.00006 -0.00007 -0.00009 -0.00007 -0.00008 0.00008 0.00007 0.00008 0.00009 0.00008 0.00009 -0.00010 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 0.00003 0.00002 -0.00002 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00000 -0.00005 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00003 0.00012 0.00003 0.00012 -0.00005 -0.00001 -0.00005 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00009 -0.00008 0.00000 0.00000 0.00002 0.00001 0.00004 0.00005 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00016 0.00008 0.00013 0.00008 0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00009 -0.00006 0.00003 0.00000 0.00004 0.00003 -0.00001 0.00004 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00007 0.00000 -0.00004 0.00003 0.00006 0.00002 -0.00006 0.00001 -0.00003 0.00000 0.00007 0.00000 -0.00013 0.00009 0.00004 -0.00011 0.00007 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00015 0.00014 0.00015 -0.00136 -0.00129 0.00005 0.00002 0.00002 -0.00143 -0.00137 -0.00003 -0.00003 -0.00003 0.00007 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00008 -0.00008 -0.00008 0.00023 0.00026 0.00017 0.00032 0.00035 0.00026 -0.00008 -0.00008 -0.00007 0.00000 -0.00001 0.00000 0.00004 0.00005 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00008 0.00011 0.00006 0.00009 0.00010 0.00007 0.00011 0.00012 0.00009 0.00008 0.00009 0.00006 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 0.00011 0.00033 0.00003 0.00025 -0.00012 -0.00007 -0.00004 0.00001 0.00007 0.00018 0.00001 0.00011 -0.00006 -0.00005 0.00001 0.00002 0.00000 0.00001 -0.00023 -0.00022 0.00000 -0.00003 -0.00011 -0.00013 0.00003 0.00004 -0.00003 -0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00000 0.00001 3.61392 3.48424 3.61339 3.48438 2.79956 2.80357 2.75735 2.79970 2.80363 2.75766 2.90094 2.11279 2.08855 2.90841 2.09052 2.11305 2.11280 2.08853 2.09049 2.11308 2.10452 2.08291 2.10459 2.08293 2.67658 2.67694 2.67659 2.67692 2.67183 2.06989 2.67184 2.06991 2.67155 2.07003 2.67155 2.07002 2.67354 2.07173 2.67355 2.07173 2.67335 2.07088 2.67335 2.07088 2.07047 2.07047 1.77479 1.77514 1.95552 1.99363 1.99352 1.95510 1.99374 1.99273 1.92562 1.94030 1.88769 1.90482 1.91479 1.89016 1.91874 1.89961 1.95092 1.90988 1.89574 1.88843 1.92552 1.94038 1.88769 1.90477 1.91490 1.89012 1.91868 1.89972 1.95064 1.90982 1.89594 1.88852 1.99232 1.78094 1.86825 1.99140 1.91573 1.90733 1.99255 1.78096 1.86837 1.99136 1.91548 1.90728 2.12948 2.05362 2.09949 2.12946 2.05356 2.09956 2.08511 2.07845 2.11960 2.08505 2.07842 2.11968 2.08998 2.09223 2.10094 2.08995 2.09223 2.10095 2.10466 2.08422 2.09416 2.10467 2.08422 2.09415 2.09991 2.08553 2.09766 2.09990 2.08555 2.09767 2.08692 2.09904 2.09722 2.08695 2.09903 2.09721 1.34435 -2.78185 -0.77922 -0.73897 2.43965 1.34273 -2.78338 -0.78075 -0.74044 2.43859 0.99106 -1.12475 3.08545 -2.99044 1.17694 -0.89604 -0.99980 -3.09144 1.10691 2.98163 0.88999 -1.19484 1.24194 -0.79676 -2.94407 -2.75800 1.48649 -0.66082 0.99188 -1.12384 3.08636 -2.99105 1.17641 -0.89658 -1.00065 -3.09225 1.10609 2.98178 0.89018 -1.19466 1.23934 -0.79951 -2.94653 -2.76189 1.48245 -0.66457 -0.96771 1.16908 -3.04571 1.16908 -2.97732 -0.90892 -3.04569 -0.90890 1.15949 0.98533 3.07078 -1.15408 3.07071 -1.12703 0.93131 -1.15432 0.93112 2.98946 -3.12164 0.01181 -0.01803 3.11542 3.10307 -0.04856 -0.00216 3.12940 -3.12097 0.01281 -0.01777 3.11600 3.10247 -0.04908 -0.00236 3.12928 0.02385 -3.13631 -3.10940 0.01362 0.02376 -3.13638 -3.10982 0.01322 0.01682 -3.13768 -3.11469 0.01400 0.01681 -3.13764 -3.11478 0.01395 -0.00938 3.12901 -3.13229 0.00610 -0.00950 3.12895 -3.13244 0.00602 -0.01110 3.13370 -3.13970 0.00510 -0.01093 3.13380 -3.13957 0.00515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.006232 0.001205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961836e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 9 11 10 12 5 6 9 7 8 10 7 23 24 8 25 26 27 28 29 30 31 32 33 34 13 15 14 16 17 35 18 36 19 37 20 38 21 39 22 40 21 41 22 42 43 44 1.9123 1.8437 1.9121 1.8438 1.4815 1.4836 1.4591 1.4815 1.4836 1.4593 1.5351 1.118 1.1052 1.5391 1.1063 1.1182 1.118 1.1052 1.1062 1.1182 1.1137 1.1022 1.1137 1.1022 1.4164 1.4166 1.4164 1.4166 1.4139 1.0953 1.4139 1.0954 1.4137 1.0954 1.4137 1.0954 1.4148 1.0963 1.4148 1.0963 1.4147 1.0959 1.4147 1.0959 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 5 5 6 7 7 8 3 3 3 7 7 23 3 3 3 8 8 25 4 4 4 5 5 27 4 4 4 6 6 29 1 1 1 3 3 31 2 2 2 4 4 33 1 1 13 2 2 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 12 6 9 9 8 10 10 7 23 24 23 24 24 8 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 3 31 32 31 32 32 4 33 34 33 34 34 13 15 15 14 16 16 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 22 40 40 21 41 41 22 42 42 19 43 43 20 44 44 101.6933 101.7117 112.0411 114.2266 114.2178 112.0173 114.2332 114.173 110.3293 111.1696 108.1564 109.1391 109.7098 108.2993 109.9364 108.8398 111.7787 109.4282 108.6179 108.1992 110.3228 111.1756 108.156 109.1359 109.7164 108.2969 109.9322 108.8459 111.7627 109.4252 108.6298 108.2046 114.1557 102.0407 107.045 114.0974 109.7598 109.2807 114.1677 102.0407 107.0517 114.0965 109.7449 109.2792 122.0176 117.6587 120.2897 122.015 117.6566 120.2936 119.4687 119.0843 121.4452 119.4657 119.0828 121.4499 119.7481 119.876 120.3734 119.7466 119.8761 120.3748 120.5894 119.4154 119.9867 120.5895 119.4154 119.9866 120.3169 119.4913 120.1876 120.3158 119.4924 120.1877 119.5703 120.2673 120.1621 119.572 120.2663 120.1614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 11 11 11 9 9 12 12 12 10 10 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 11 11 35 35 12 12 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 15 15 41 41 16 16 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 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 18 18 18 18 19 19 19 19 20 20 20 9 9 9 11 11 10 10 10 12 12 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 31 32 13 15 4 33 34 14 16 7 23 24 7 23 24 8 25 26 8 25 26 1 31 32 1 31 32 5 27 28 5 27 28 6 29 30 6 29 30 2 33 34 2 33 34 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 21 39 21 39 22 40 22 40 21 41 21 41 22 42 22 42 19 43 19 43 20 44 20 44 17 43 17 43 18 44 18 77.0167 -159.3965 -44.6547 -42.2619 139.8553 76.9304 -159.4773 -44.7345 -42.342 139.799 56.785 -64.4415 176.7852 -171.3431 67.4304 -51.3429 -57.2838 -177.1264 63.4219 170.8399 50.9973 -68.4544 71.1448 -45.666 -168.6922 -158.0401 85.1491 -37.877 56.8353 -64.3868 176.8395 -171.3743 67.4036 -51.3701 -57.3354 -177.1755 63.3719 170.844 51.0039 -68.4487 71.0081 -45.8108 -168.823 -158.2493 84.9319 -38.0803 -55.4507 66.9778 -174.5099 66.9766 -170.595 -52.0826 -174.5102 -52.0818 66.4306 56.4556 175.9427 -66.1222 175.9397 -64.5732 53.3619 -66.137 53.3502 171.2852 -178.8627 0.6575 -1.0345 178.4858 177.8 -2.7784 -0.1211 179.3005 -178.8224 0.7236 -1.0187 178.5273 177.7617 -2.809 -0.1359 179.2935 1.3664 -179.698 -178.1422 0.7934 1.3617 -179.7 -178.1733 0.7651 0.962 -179.778 -178.4567 0.8033 0.9646 -179.7737 -178.4618 0.7999 -0.5362 179.28 -179.4658 0.3505 -0.5436 179.277 -179.4759 0.3447 -0.6361 179.5474 -179.8909 0.2927 -0.6277 179.5515 -179.8843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.3359999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.743999 0.000000 2.690005 5.442649 0.000000 5.442590 2.689913 2.900529 0.000000 3.258994 4.534390 1.500248 2.482487 0.000000 4.039503 5.119618 1.502107 2.480929 2.457018 0.000000 4.534187 3.259498 2.482480 1.500248 1.540579 2.900291 0.000000 5.119947 4.039289 2.480945 1.502097 2.900305 1.541501 2.457037 0.000000 1.831260 6.763711 1.479755 4.291206 2.470122 2.459849 3.815649 3.807285 0.000000 6.763759 1.831298 4.291220 1.479735 3.815629 3.807302 2.470103 2.459903 5.726668 0.000000 1.761881 8.403577 3.346030 5.974245 4.273178 4.473807 5.187430 5.346838 2.860934 7.135145 0.000000 8.403004 1.761884 5.973785 3.345717 5.187510 5.345756 4.273592 4.472831 7.134530 2.860878 9.212432 0.000000 2.761872 7.783756 3.193539 5.369732 4.189425 4.100806 4.717774 4.630308 3.301586 6.349564 1.395458 8.704957 0.000000 7.782600 2.761802 5.368991 3.193398 4.717502 4.629136 4.189602 4.099986 6.348555 3.301924 8.704533 1.395469 8.339239 0.000000 2.699224 9.798877 4.688790 7.366803 5.615363 5.750906 6.574847 6.683826 3.978713 8.522334 1.397911 10.599264 2.436440 10.055603 0.000000 9.798370 2.699299 7.366211 4.688253 6.575059 6.682351 5.615846 5.749432 8.521620 3.978271 10.599201 1.397898 10.055885 2.436440 11.988250 0.000000 4.049831 8.731298 4.482164 6.381470 5.504217 5.173874 5.839537 5.519221 4.621644 7.184174 2.408479 9.721139 1.399076 9.434190 2.804067 11.030186 0.000000 8.729767 4.049781 6.380398 4.481867 5.839197 5.517557 5.504339 5.172615 7.182760 4.621816 9.720306 2.408482 9.433701 1.399069 11.029551 2.804071 10.538632 0.000000 4.007346 10.558847 5.642755 8.127361 6.648946 6.557157 7.413521 7.322867 5.127837 9.153164 2.410252 11.441834 2.805099 10.975717 1.398647 12.809479 2.425234 11.984421 0.000000 10.557981 4.007405 8.126493 5.642171 7.413632 7.321029 6.649362 6.555404 9.152109 5.127448 11.441411 2.410248 10.975575 2.805100 12.809172 1.398656 11.984641 2.425238 13.677759 0.000000 4.539698 10.080704 5.557943 7.700053 6.602524 6.311842 7.099908 6.820806 5.389602 8.560999 2.780105 11.045683 2.425422 10.696443 2.424880 12.372280 1.398965 11.761315 1.399486 13.299235 0.000000 10.079377 4.539698 7.698971 5.557450 7.099781 6.818879 6.602782 6.310172 8.559630 5.389461 11.044905 2.780099 10.695945 2.425417 12.371675 2.424879 11.761236 1.398972 13.298985 1.399479 13.019101 0.000000 3.807292 4.509596 2.185376 2.769366 1.111801 2.768370 2.183154 3.349491 2.785378 4.115512 5.072614 4.832696 5.151935 4.164933 6.350443 6.194129 6.495766 5.144821 7.478003 6.882397 7.540022 6.437098 0.000000 2.800105 5.215345 2.133284 3.442929 1.113371 3.417622 2.173914 3.893110 2.688857 4.632781 3.942958 6.030525 4.051873 5.652094 5.204865 7.388090 5.386688 6.780841 6.294112 8.275395 6.370515 8.012263 1.793377 0.000000 4.203484 6.081347 2.133417 3.442119 3.415342 1.111065 3.895198 2.175434 2.667586 4.623637 4.310875 6.264499 3.894806 5.522267 5.454824 7.552477 4.791425 6.294889 6.126915 8.130416 5.842231 7.576245 3.781647 4.247156 0.000000 4.538604 5.121981 2.187209 2.757573 2.763720 1.111861 3.337714 2.182585 2.781286 4.096836 5.258336 5.001734 5.078690 4.047577 6.484249 6.304247 6.203385 4.743170 7.397056 6.765994 7.274921 6.096341 2.610845 3.782674 1.793388 0.000000 4.509696 3.808147 2.769349 2.185376 2.183147 3.349494 1.111802 2.768412 4.115553 2.785413 4.832712 5.073155 4.165290 5.152181 6.193930 6.351029 5.145122 6.495883 6.882210 7.478451 6.437119 7.540264 3.099072 2.466725 4.155008 4.052146 0.000000 5.214913 2.800792 3.442931 2.133266 2.173924 3.893082 1.113371 3.417620 4.632810 2.688769 6.030129 3.943958 5.652178 4.052518 7.387401 5.206161 6.780931 5.387454 8.274778 6.295439 8.011987 6.371615 2.466739 2.520720 4.938715 4.136981 1.793387 0.000000 6.081690 4.202927 3.442135 2.133407 3.895200 2.175436 3.415353 1.111066 4.623594 2.667650 6.265809 4.309351 5.523640 3.893675 7.554356 5.452539 6.296958 4.789716 8.132811 6.124282 7.578740 5.839832 4.154983 4.938729 2.520418 2.473272 3.781694 4.247136 0.000000 5.122635 4.538746 2.757589 2.187204 3.337754 2.182586 2.763770 1.111861 4.096853 2.781385 5.003082 5.257615 4.049038 5.078073 6.305960 6.482985 4.745105 6.202264 6.768054 7.395452 6.098497 7.273370 4.052166 4.137046 2.473275 3.098862 2.610927 3.782714 1.793394 0.000000 2.377414 6.886678 2.199747 4.618864 2.681650 2.969906 4.165013 4.357089 1.111748 6.094493 3.771378 7.067589 4.371514 6.154678 4.752946 8.426732 5.703330 6.855414 6.001927 8.942094 6.401212 8.245032 2.548623 2.882271 3.328740 2.874226 4.686764 4.799165 5.089490 4.859604 0.000000 2.436101 7.429948 2.139498 4.833681 3.422009 2.581152 4.614051 4.027846 1.110151 6.233278 2.943230 7.692790 3.340875 6.836272 3.872026 9.056530 4.476472 7.568131 4.888959 9.613766 5.138922 8.948187 3.713681 3.756877 2.315256 2.909908 4.855632 5.528093 4.672240 4.254329 1.796147 0.000000 6.886927 2.377419 4.619038 2.199744 4.164810 4.357492 2.681313 2.970497 6.094662 1.111746 7.068452 3.771353 6.156093 4.371777 8.427619 4.752621 6.857269 5.703495 8.943360 6.001651 8.246726 6.401139 4.686460 4.798845 5.090095 4.859864 2.548454 2.881505 3.329484 2.875062 6.594724 6.621804 0.000000 7.429954 2.436122 4.833598 2.139568 4.614078 4.027839 3.421944 2.581004 6.233228 1.110138 7.693360 2.943262 6.837041 3.341763 9.057361 3.871276 7.569361 4.477106 9.614950 4.888356 8.949561 5.138901 4.855852 5.528051 4.672146 4.254545 3.713387 3.756900 2.315240 2.909447 6.621580 6.575401 1.796124 0.000000 2.928319 6.706577 2.451896 4.309977 3.374956 3.297985 3.707319 3.628163 3.024135 5.256330 2.166714 7.649818 1.094281 7.343856 3.426744 8.989669 2.169504 8.481770 3.899361 9.936457 3.419594 9.710646 4.394776 3.404957 3.275495 4.333484 3.144618 4.682950 4.571871 3.034142 4.092997 3.233476 5.074150 5.761852 0.000000 6.705252 2.928164 4.309330 2.452129 3.706755 3.627517 3.374926 3.297891 5.255363 3.024857 7.649389 2.166703 7.343925 1.094278 8.989398 3.426728 8.482384 2.169513 9.936664 3.899360 9.711257 3.419600 3.143822 4.682392 4.571210 3.033223 4.394857 3.405057 3.275503 4.333510 5.072658 5.761359 4.093498 3.235048 6.380317 0.000000 2.827512 10.391414 5.192866 7.986813 6.022698 6.305065 7.144551 7.378063 4.232998 9.222825 2.169540 11.114816 3.425118 10.491363 1.090184 12.512036 3.894236 11.401814 2.161638 13.276706 3.412888 12.767976 6.622647 5.532861 6.051154 6.903343 6.874618 7.886237 8.250218 7.121191 4.792137 4.153921 9.199140 9.792961 4.327650 9.407288 0.000000 10.391244 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11.149231 5.023262 14.670583 2.507168 12.948980 4.349293 16.083086 0.000000 5.768770 11.090424 6.695186 8.557926 7.745204 7.229046 8.123204 7.618713 6.488368 9.391339 3.926446 12.039071 3.449265 11.625337 3.445977 13.394456 2.182795 12.643781 2.181595 14.285844 1.095642 13.942912 8.708405 7.558326 6.638412 8.230008 7.398693 9.069688 8.277820 6.786325 7.501602 6.081176 9.062952 9.693936 4.364716 10.622406 4.352814 13.821481 2.514957 12.510394 2.516233 15.330909 0.000000 11.088498 5.768767 8.556502 6.694547 8.118236 7.621534 7.741204 7.233446 9.389656 6.489191 12.038062 3.926391 11.624666 3.449267 13.393663 3.445968 12.643488 2.182792 14.285384 2.181589 13.942689 1.095644 7.391918 9.063179 8.283668 6.788254 8.705579 7.551514 6.646819 8.235275 9.060925 9.693033 7.502824 6.083532 10.621791 4.364771 13.820561 4.352823 12.510311 2.514945 15.330527 2.516225 14.759731 0.000000 0.6738007 0.0804643 0.0778728 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= 254 255 256 257 258 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= 17020 NPrTT= 83962 LenC2= 13641 LenP2D= 41258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.08D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 253 254 255 256 256 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1603.07689990220 -1603.17289308170 -0.095993179492 -1603.39833952148 -0.225446439782 -1603.40137197857 -0.003032457092 -1603.41652399413 -0.015152015565 -1603.41727272954 -0.000748735407 -1603.41731387982 -0.000041150275 -1603.41732531639 -0.000011436577 -1603.41709775642 0.000227559967 -1603.41709804537 -0.000000288946 -1603.41709806465 -0.000000019279 -1603.41709843879 -0.000000374142 -1603.41709844910 -0.000000010313 -1603.41709844956 -0.000000000456 -1603.41709844968 -0.000000000121 -1603.41709844969 -0.000000000005 -1603.41709845 16 1.597897440406e+03 -7.674476767851e+03 2.519876132588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41439018e-04 -7.57237824e-03 -1.16742854e+00 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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001052274 0.031361059 0.036838366 -0.001024288 -0.030921757 0.037249806 -0.018327275 0.013170444 -0.008557983 0.018328168 -0.013271512 -0.008441515 0.007712235 -0.010186645 0.003007901 0.006398076 -0.009052592 -0.000720831 -0.007693175 0.010245993 0.002873586 -0.006425267 0.009011201 -0.000830644 -0.005001898 -0.008414099 -0.011867367 0.005002577 0.008267285 -0.011960499 0.000864792 -0.001913429 -0.006174610 -0.000873335 0.001851693 -0.006199076 -0.009266251 -0.012368283 -0.004158048 0.009266895 0.012303750 -0.004299879 0.009994572 0.003579177 0.000683959 -0.010003769 -0.003571189 0.000727505 -0.002969259 -0.006386727 -0.004026862 0.002968114 0.006340208 -0.004112478 0.009443314 0.001324360 0.000415838 -0.009444734 -0.001319251 0.000428725 0.007992638 -0.007539126 -0.004870778 -0.007988209 0.007477885 -0.004971045 -0.001791338 0.002187516 -0.002932939 -0.001093014 0.000110092 -0.005017447 -0.000526287 -0.000157854 0.002754315 -0.002471367 0.001564544 0.001780160 0.001788716 -0.002221108 -0.002895233 0.001088378 -0.000173861 -0.005007984 0.000535549 0.000195570 0.002755814 0.002470327 -0.001542101 0.001805923 -0.002013499 -0.000773472 0.001369394 -0.002637000 -0.003285710 0.003069981 0.002016662 0.000793600 0.001352415 0.002628149 0.003335334 0.003020727 -0.000168371 0.002715460 0.001326889 0.000165045 -0.002699767 0.001369289 -0.000900483 0.003278764 0.001122097 0.000899762 -0.003263286 0.001164431 -0.001803366 -0.004731531 -0.001768189 0.001805382 0.004708332 -0.001826403 0.004907839 0.001241992 -0.000249754 -0.004908508 -0.001244024 -0.000235768 0.003452783 -0.003333557 -0.001974908 -0.003451558 0.003306624 -0.002016881 0.037249806 0.008138170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1603.43690704620 -1603.43692577721 -0.000018731015 -1603.43692566906 0.000000108156 -1603.43692590930 -0.000000240241 -1603.43692592732 -0.000000018024 -1603.43692593107 -0.000000003747 -1603.43692593106 0.000000000012 -1603.43692593111 -0.000000000051 -1603.43692593 8 1.597006620617e+03 -7.612941789938e+03 2.489477047802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -88.080431 -88.080382 -14.007400 -14.007386 -9.956770 -9.956768 -9.936028 -9.935940 -9.934428 -9.934420 -9.924974 -9.924880 -9.908324 -9.908315 -9.907805 -9.907804 -9.907750 -9.907735 -9.905758 -9.905744 -9.902737 -9.902729 -7.681597 -7.681548 -5.704861 -5.704810 -5.699916 -5.699869 -5.690861 -5.690814 -0.876397 -0.842380 -0.779961 -0.779360 -0.723184 -0.711265 -0.703468 -0.680175 -0.674973 -0.674348 -0.654908 -0.623681 -0.596023 -0.582627 -0.558710 -0.545850 -0.545698 -0.522173 -0.520613 -0.503785 -0.468706 -0.457428 -0.456547 -0.436529 -0.429378 -0.420951 -0.413242 -0.410997 -0.402305 -0.400504 -0.399981 -0.390926 -0.385166 -0.373730 -0.373595 -0.369884 -0.358569 -0.352196 -0.342955 -0.333412 -0.329412 -0.320456 -0.318924 -0.315747 -0.308207 -0.306726 -0.302616 -0.302187 -0.275699 -0.274794 -0.243128 -0.242035 -0.226524 -0.226509 -0.189197 -0.187955 -0.183099 -0.178291 -0.041727 -0.041627 -0.038628 -0.038583 0.007339 0.012327 0.024851 0.025802 0.066491 0.076461 0.081112 0.091775 0.097760 0.102637 0.104200 0.117492 0.118605 0.125537 0.125848 0.130828 0.131045 0.135906 0.139123 0.139167 0.142262 0.144021 0.144271 0.148026 0.156769 0.157780 0.161432 0.175644 0.184231 0.185660 0.193245 0.197014 0.208396 0.213376 0.213759 0.216603 0.217068 0.228269 0.231534 0.237467 0.240888 0.262222 0.262648 0.271061 0.277119 0.277474 0.282219 0.294249 0.296996 0.309829 0.321451 0.327910 0.330559 0.335683 0.337993 0.338031 0.344459 0.348637 0.351751 0.358878 0.360169 0.364196 0.364310 0.369513 0.373748 0.376635 0.389723 0.395474 0.398513 0.404698 0.405371 0.408994 0.413799 0.416262 0.416716 0.417297 0.422735 0.431159 0.431639 0.441225 0.442562 0.446356 0.452696 0.457749 0.460890 0.477289 0.487671 0.506955 0.528537 0.529870 0.544735 0.564012 0.571584 0.588294 0.588746 0.593475 0.597696 0.614122 0.618744 0.619365 0.627784 0.648573 0.661098 0.663005 0.683229 0.688560 0.703213 0.711971 0.747088 0.756407 0.769832 0.773292 0.799407 0.824910 0.833589 0.850566 0.869791 0.891917 0.907416 0.907788 0.918978 0.920148 0.927506 0.930770 0.950436 0.955411 0.976447 0.990977 0.997319 1.011954 1.017247 1.051937 1.052896 1.060027 1.060723 1.066917 1.098541 1.118487 1.120158 1.133133 1.148184 1.155551 1.171061 1.179012 1.190557 1.190916 1.218895 1.221877 1.234826 1.273444 1.277249 1.350060 1.356015 1.465256 1.476512 1.493854 1.545305 1.554445 5.149817 5.154511 5.168978 5.174724 5.263846 5.266223 7.481618 7.484196 22.288932 22.289628 22.469878 22.531338 22.537406 22.542070 22.551990 22.552702 22.565217 22.572135 22.615397 22.639925 22.641111 22.664037 22.668048 22.669115 22.777031 22.777073 31.510786 31.519980 191.734168 191.738558 121.096064 121.096064 22.048865 22.049028 15.958287 15.958412 15.958604 15.957173 15.956241 15.956245 15.958283 15.956774 15.956219 15.956221 15.955507 15.955629 15.955995 15.955873 15.956365 15.956365 15.954747 15.954750 18.392586 18.392586 17.452596 17.452599 17.460547 17.460544 17.472583 17.472585 1.682024 1.828645 1.524923 1.525871 1.715154 1.847122 1.470210 1.596692 1.610096 1.613921 1.745058 1.969234 1.476710 1.810508 1.554270 1.459007 1.460534 1.633208 1.587453 1.277836 1.109632 1.119622 1.156761 1.242061 1.099650 1.170719 1.359130 1.284812 1.349681 1.365695 1.362145 1.338875 1.160662 1.224957 1.191362 1.287683 1.364302 1.386716 1.156728 1.183191 1.052447 1.268728 1.297792 1.316381 1.479632 1.483061 1.375614 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202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74105 1.22733 0.97810 1.00751 1.07604 0.86032 1.79369 1.80308 1.79837 0.21150 0.21033 0.21150 0.64023 0.75752 0.69125 0.44448 0.72314 0.63797 0.74105 1.22733 0.97810 1.00751 1.07604 0.86033 1.79369 1.80316 1.79829 0.21150 0.21032 0.21151 0.64022 0.75854 0.69027 0.44453 0.72525 0.63588 1.15936 0.83096 0.82764 0.71791 0.99897 1.11960 0.90743 0.15460 0.29577 0.05039 1.15936 0.83096 0.82770 0.71822 0.99884 1.11941 0.90749 0.15459 0.29593 0.05032 1.17431 0.81418 0.73150 0.63114 0.89319 0.90181 0.84313 0.11394 0.13096 0.11404 1.17434 0.81417 0.73271 0.62809 0.89181 0.90108 0.83608 0.15219 0.12905 0.11146 1.17431 0.81418 0.73149 0.63116 0.89348 0.90167 0.84299 0.11424 0.13067 0.11397 1.17434 0.81417 0.73272 0.62805 0.89142 0.90124 0.83632 0.15188 0.12920 0.11142 1.17439 0.81420 0.72321 0.79630 0.82247 0.86823 0.91254 0.14434 0.17115 0.23341 1.17439 0.81420 0.72321 0.79625 0.82248 0.86762 0.91316 0.14428 0.17079 0.23366 1.17447 0.81402 0.74570 0.62125 0.89680 0.85323 0.80938 0.01249 0.09420 0.15347 1.17447 0.81402 0.74569 0.62116 0.89678 0.85276 0.80985 0.01243 0.09616 0.15156 1.17439 0.81406 0.75483 0.53240 0.95973 0.84881 0.80429 0.18338 -0.00851 0.12815 1.17439 0.81406 0.75485 0.53240 0.95980 0.84786 0.80512 0.18351 -0.00632 0.12593 1.17441 0.81410 0.75451 0.53299 0.90189 0.89172 0.81405 -0.01280 0.18615 0.22176 1.17441 0.81410 0.75451 0.53302 0.90189 0.89063 0.81512 -0.01272 0.18655 0.22134 1.17443 0.81414 0.75579 0.52274 0.91457 0.87860 0.80783 -0.02810 0.17621 0.21550 1.17443 0.81414 0.75579 0.52274 0.91455 0.87748 0.80896 -0.02807 0.17693 0.21474 1.17443 0.81418 0.75740 0.51163 0.93596 0.86279 0.80138 0.15132 0.04450 0.15682 1.17443 0.81418 0.75740 0.51162 0.93595 0.86182 0.80236 0.15133 0.04633 0.15497 1.17442 0.81420 0.75547 0.52258 0.91841 0.87395 0.81131 0.04187 0.12609 0.20259 1.17442 0.81420 0.75547 0.52259 0.91841 0.87291 0.81234 0.04185 0.12709 0.20157 0.50987 0.29169 0.51100 0.25676 0.51429 0.27302 0.51039 0.28757 0.50987 0.29166 0.51098 0.25670 0.51429 0.27305 0.51038 0.28769 0.50886 0.23967 0.51069 0.21953 0.50884 0.23982 0.51070 0.21955 0.50864 0.20397 0.50860 0.20391 0.51418 0.23669 0.51418 0.23667 0.51613 0.25934 0.51612 0.25934 0.51577 0.25637 0.51577 0.25636 0.51582 0.25604 0.51582 0.25604 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 S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.186558 0.186459 -0.062623 -0.062809 -0.348215 -0.370978 -0.348172 -0.370745 -0.660249 -0.660039 -0.175007 -0.174892 -0.191535 -0.191607 -0.278773 -0.278850 -0.231703 -0.231681 -0.210407 -0.210398 -0.240873 -0.240828 0.198433 0.232242 0.212689 0.202035 0.198472 0.232316 0.212658 0.201928 0.251467 0.269785 0.251341 0.269757 0.287397 0.287490 0.249131 0.249150 0.224532 0.224539 0.227863 0.227868 0.228139 0.228137 0.00000 -7.30775164e-04 -4.98270062e-03 -1.15223624e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0019 -0.0127 -2.9287 2.9287 -144.1131 -141.7426 -148.3209 -5.3649 0.0192 -0.0165 0.6125 2.9829 -3.5954 -5.3649 0.0192 -0.0165 -0.0424 -0.4458 -33.4034 0.1318 -0.2676 -54.7934 -0.1379 0.0184 -27.2398 24.5002 -14275.8985 -1473.0586 -929.2290 -313.0073 3.0996 -280.9212 1.0437 2.9477 0.9102 -2935.7590 -3000.1937 -388.0388 -0.1422 0.8057 -114.7885 0 -1603.4369259 6.167E-9 7.739E-6 0.4553682,2.2177179,-2.6730862,-3.9886692,0.014259,-0.0122555 C01 [X(C18H22N2S2)] -0.0007308 -0.0049827 -1.1522362 @ -0.000000264 -0.000002558 0.000016147 -0.000000462 0.000000608 0.000014576 0.000008169 -0.000004569 0.000003517 -0.000007476 0.000004515 0.000005518 -0.000001201 0.000007881 0.000000068 -0.000003289 0.000005896 -0.000000342 0.000000026 -0.000003150 0.000001226 0.000008475 -0.000005815 -0.000001554 -0.000019708 0.000004577 -0.000017760 0.000011505 -0.000009770 -0.000012060 0.000030112 -0.000015486 -0.000017056 -0.000027506 0.000016383 -0.000015457 -0.000010347 0.000013084 0.000017744 0.000010260 -0.000016217 0.000010025 -0.000018600 0.000013029 0.000006609 0.000019130 -0.000009268 0.000010697 -0.000004701 -0.000006468 -0.000003973 0.000003105 0.000004331 -0.000004217 0.000004400 -0.000011009 -0.000007843 -0.000003419 0.000008744 -0.000008310 0.000001891 0.000008077 0.000005873 -0.000001766 -0.000006794 0.000006494 0.000001812 -0.000004130 0.000001514 0.000000624 0.000000305 0.000002393 0.000000014 -0.000000164 -0.000000786 0.000001706 0.000000039 -0.000000501 -0.000001817 0.000003176 0.000000626 -0.000000024 0.000001565 0.000003215 0.000000662 -0.000000083 -0.000001207 -0.000001694 0.000000162 -0.000001451 0.000002460 -0.000001921 -0.000001347 0.000002542 0.000001675 -0.000000250 -0.000000344 0.000004627 -0.000003063 -0.000003716 -0.000003968 0.000001474 0.000003691 -0.000003114 -0.000006258 -0.000003368 0.000006379 0.000000054 0.000000479 -0.000003438 -0.000002559 -0.000001122 0.000003626 -0.000000860 0.000002206 -0.000000828 0.000000984 -0.000002569 0.000000569 0.000000187 -0.000000182 -0.000002054 -0.000000642 0.000000392 0.000001787 -0.000000389 -0.000000158 -0.000001147 -0.000000590 0.000000073 0.000000916 -0.000000469 308.3359999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000232719 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H22N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.3359999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9239.inp" -scrdir="/scratch/" chk=000232719-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 000232719 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000099 0.000027 0.088420 0.026156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.412673e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1923.0211772752 280 640 280 88 88 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 0 308.3359999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.984713 0.000000 2.840741 5.550170 0.000000 5.550193 2.840809 2.871711 0.000000 3.386205 4.646987 1.481457 2.476133 0.000000 4.168753 5.241405 1.483593 2.475199 2.458733 0.000000 4.647279 3.384969 2.476175 1.481525 1.535106 2.899524 0.000000 5.240412 4.169130 2.475255 1.483604 2.899502 1.539060 2.458455 0.000000 1.912319 6.888622 1.459149 4.284049 2.469391 2.471070 3.802698 3.802870 0.000000 6.888439 1.912052 4.284087 1.459296 3.802912 3.802602 2.469665 2.470576 5.720001 0.000000 1.843741 8.648316 3.502075 6.048734 4.410544 4.560791 5.308258 5.424591 2.912993 7.252531 0.000000 8.647616 1.843812 6.048061 3.501596 5.305783 5.426328 4.407749 4.562987 7.251974 2.913218 9.442299 0.000000 2.859130 8.021914 3.285150 5.394135 4.307733 4.064997 4.847486 4.620988 3.242549 6.450451 1.416390 8.884151 0.000000 8.020392 2.859162 5.393014 3.284722 4.843202 4.623753 4.303871 4.069209 6.449236 3.243603 8.883617 1.416392 8.415289 0.000000 2.798389 10.049010 4.889671 7.463292 5.776605 5.904707 6.699545 6.800962 4.125416 8.650021 1.416597 10.857055 2.457012 10.280577 0.000000 10.048491 2.798416 7.462603 4.889022 6.697291 6.802441 5.774046 5.906423 8.649512 4.125199 10.857056 1.416589 10.280991 2.457053 12.272109 0.000000 4.165540 8.960046 4.577959 6.387277 5.623955 5.126303 5.969027 5.488768 4.584911 7.277843 2.444492 9.876799 1.413873 9.463323 2.826530 11.243379 0.000000 8.958081 4.165557 6.385884 4.577460 5.963920 5.491885 5.619824 5.131180 7.276191 4.586039 9.875893 2.444457 9.462864 1.413873 11.242679 2.826545 10.509703 0.000000 4.125958 10.801935 5.835837 8.202708 6.809170 6.680433 7.541419 7.414061 5.250584 9.273883 2.447999 11.676016 2.832453 11.150575 1.413707 13.081231 2.445060 12.135024 0.000000 10.800965 4.125981 8.201749 5.835156 7.538139 7.416032 6.806031 6.683151 9.272976 5.250756 11.675667 2.447979 11.150576 2.832500 13.080963 1.413712 12.135321 2.445086 13.924332 0.000000 4.673284 10.317452 5.713056 7.740299 6.751106 6.354534 7.234477 6.852690 5.442211 8.669849 2.830804 11.237263 2.456917 10.786991 2.453364 12.615208 1.414769 11.805616 1.414689 13.493658 0.000000 10.315801 4.673282 7.739016 5.712423 7.229955 6.855325 6.747287 6.358563 8.668408 5.442932 11.236481 2.830748 10.786581 2.456925 12.614597 2.453353 11.805583 1.414775 13.493381 1.414688 13.125942 0.000000 3.949492 4.594373 2.154310 2.781380 1.118048 2.775639 2.175320 3.350814 2.821846 4.080372 5.223834 4.927056 5.259309 4.306271 6.543769 6.273216 6.603441 5.292489 7.662237 6.975064 7.693468 6.562735 0.000000 2.879876 5.334776 2.106326 3.429057 1.105206 3.399197 2.173111 3.878756 2.646960 4.628267 4.063285 6.166601 4.195047 5.808542 5.335057 7.523021 5.541694 6.940164 6.440486 8.416594 6.534111 8.169075 1.802072 0.000000 4.300293 6.204690 2.117742 3.429010 3.405606 1.106254 3.886782 2.173742 2.657800 4.628011 4.350257 6.338903 3.771635 5.488032 5.581730 7.677364 4.656303 6.230270 6.217836 8.221974 5.826737 7.588406 3.781768 4.211006 0.000000 4.696262 5.214488 2.163880 2.764251 2.777062 1.118182 3.337066 2.172069 2.840643 4.061260 5.373222 5.045715 5.057955 4.021894 6.679490 6.373224 6.163461 4.699013 7.553424 6.815131 7.334021 6.101378 2.626623 3.783289 1.801890 0.000000 4.593599 3.947221 2.781415 2.154444 2.175277 3.350432 1.118046 2.774924 4.079991 2.821992 4.929638 5.221225 4.311880 5.256455 6.275487 6.541249 5.299592 6.600601 6.979011 7.659582 6.568764 7.690660 3.094732 2.453602 4.145573 4.056355 0.000000 5.335727 2.878258 3.429112 2.106374 2.173191 3.878977 1.105198 3.399030 4.628074 2.647422 6.170010 4.058694 5.813986 4.188568 7.526176 5.330980 6.946669 5.534680 8.421020 6.435289 8.174989 6.527638 2.453762 2.549682 4.918452 4.118989 1.802037 0.000000 6.203704 4.301790 3.429013 2.117819 3.886948 2.173695 3.405497 1.106242 4.628396 2.657201 6.336048 4.354935 5.483203 3.779808 7.674758 5.585646 6.224266 4.665657 8.218183 6.223436 7.583153 5.834590 4.146308 4.918417 2.533284 2.452954 3.781083 4.211112 0.000000 5.212324 4.695051 2.764378 2.163700 3.336528 2.172233 2.776052 1.118194 4.061517 2.839719 5.043553 5.374830 4.019249 5.062048 6.371362 6.680713 4.696606 6.168866 6.813238 7.556181 6.099335 7.338588 4.056246 4.118068 2.453276 3.089099 2.624967 3.782220 1.801952 0.000000 2.405360 7.043458 2.167098 4.660759 2.701538 2.999031 4.182573 4.383527 1.113668 6.116819 3.803856 7.223136 4.318568 6.321949 4.878290 8.576947 5.665183 7.022101 6.107730 9.093233 6.442569 8.405521 2.612548 2.855736 3.329348 2.957552 4.679484 4.826866 5.125063 4.855041 0.000000 2.471352 7.543426 2.105112 4.807274 3.406136 2.578066 4.580855 4.001965 1.102231 6.210015 2.910446 7.794149 3.139913 6.900507 3.978059 9.179525 4.301281 7.622459 4.955385 9.726000 5.091444 9.032780 3.742949 3.699989 2.291931 2.971803 4.793419 5.502721 4.665140 4.183609 1.807156 0.000000 7.042720 2.405148 4.660473 2.167253 4.183398 4.382062 2.702769 2.996756 6.116404 1.113712 7.223372 3.804327 6.323270 4.319653 8.577025 4.878477 7.024142 5.666502 9.093942 6.108332 8.407142 6.443652 4.680701 4.827944 5.122842 4.853984 2.613348 2.858159 3.326406 2.954049 6.641715 6.621042 0.000000 7.543273 2.471212 4.807394 2.105061 4.580784 4.001605 3.406435 2.578244 6.210050 1.102241 7.794465 2.911477 6.901032 3.142739 9.179931 3.978183 7.623228 4.304302 9.726591 4.956329 9.033556 5.093606 4.792916 5.502799 4.665058 4.182243 3.743903 3.700051 2.291586 2.972885 6.621528 6.539195 1.807185 0.000000 2.988480 6.950124 2.461092 4.312435 3.461400 3.162256 3.844130 3.564456 2.859133 5.358492 2.171232 7.808595 1.095347 7.375937 3.441921 9.200088 2.194234 8.458706 3.927425 10.085524 3.456856 9.759869 4.451919 3.533245 3.029712 4.213755 3.336585 4.855674 4.470350 2.968625 3.957536 2.915293 5.265186 5.813575 0.000000 6.948421 2.988452 4.311243 2.460775 3.839327 3.567756 3.457166 3.167240 5.357199 2.860370 7.807969 2.171221 7.375858 1.095355 9.199609 3.441950 8.459107 2.194290 10.085470 3.927488 9.760225 3.456907 3.330124 4.849832 4.475699 2.971985 4.448937 3.526408 3.038948 4.218288 5.263705 5.813142 3.958525 2.918436 6.355286 0.000000 2.900386 10.642938 5.411084 8.106336 6.188863 6.509599 7.263066 7.530481 4.436060 9.356593 2.180053 11.399496 3.447552 10.774835 1.095418 12.812712 3.921806 11.690890 2.182785 13.582538 3.447244 13.071874 6.837263 5.646668 6.244102 7.164732 6.933516 8.012176 8.419364 7.211821 4.977415 4.355312 9.340614 9.931162 4.341365 9.688302 0.000000 10.642850 2.900390 8.105837 5.410396 7.261768 7.531397 6.186976 6.510225 9.356388 4.435301 11.399756 2.180045 10.775494 3.447579 12.812904 1.095416 11.691781 3.921819 13.582955 2.182804 13.072637 3.447246 6.932719 8.010217 8.420882 7.213426 6.834962 5.643970 6.246201 7.164479 9.341058 9.930819 4.977069 4.354286 9.689023 4.341362 13.380448 0.000000 5.032119 8.745001 4.907356 6.266285 5.933558 5.217438 6.023720 5.304437 5.181825 6.980756 3.435928 9.689766 2.173364 9.355787 3.922834 11.011083 1.096314 10.416592 3.439815 11.926073 2.180340 11.659089 6.939653 5.986076 4.721362 6.299832 5.287020 7.016893 5.932099 4.374728 6.291706 4.881375 6.646923 7.225933 2.523854 8.409943 5.018107 11.412567 0.000000 8.742482 5.032146 6.264664 4.906973 6.017716 5.308193 5.929122 5.223330 6.978651 5.183273 9.688512 3.435904 9.354981 2.173365 11.010118 3.922849 10.416304 1.096314 11.925557 3.439834 11.658886 2.180344 5.278249 7.009321 5.939535 4.377293 6.936844 5.978515 4.732344 6.306653 6.644022 7.225037 6.293290 4.885006 8.409194 2.523934 11.411419 5.018120 10.383103 0.000000 4.971306 11.883208 6.880582 9.292574 7.835382 7.733039 8.606066 8.501849 6.200311 10.367357 3.438563 12.760090 3.928302 12.219801 2.173669 14.167246 3.440776 13.185961 1.095865 15.002570 2.182053 14.552647 8.659300 7.414824 7.240528 8.574492 8.040105 9.462528 9.292689 7.902303 6.984711 5.876249 10.175018 10.821111 5.023199 11.149193 2.507122 14.670939 4.349283 12.948563 0.000000 11.882382 4.971336 9.291645 6.879854 8.603019 8.503636 7.832424 7.735418 10.366518 6.200290 12.759783 3.438553 12.219791 3.928347 14.167010 2.173684 13.186198 3.440796 15.002558 1.095864 14.552871 2.182053 8.036530 9.458370 9.296213 7.904035 8.656711 7.409996 7.245522 8.576900 10.174457 10.820492 6.985174 5.876749 11.149231 5.023262 14.670584 2.507168 12.948979 4.349292 16.083086 0.000000 5.768770 11.090424 6.695186 8.557926 7.745203 7.229045 8.123204 7.618713 6.488367 9.391339 3.926446 12.039071 3.449265 11.625337 3.445977 13.394455 2.182795 12.643781 2.181595 14.285844 1.095642 13.942912 8.708406 7.558326 6.638411 8.230008 7.398693 9.069687 8.277820 6.786324 7.501601 6.081175 9.062952 9.693936 4.364716 10.622406 4.352813 13.821481 2.514956 12.510394 2.516233 15.330909 0.000000 11.088497 5.768767 8.556502 6.694547 8.118236 7.621534 7.741204 7.233446 9.389656 6.489190 12.038063 3.926392 11.624666 3.449266 13.393663 3.445968 12.643488 2.182792 14.285383 2.181588 13.942689 1.095644 7.391918 9.063179 8.283667 6.788254 8.705579 7.551514 6.646819 8.235275 9.060925 9.693032 7.502824 6.083531 10.621791 4.364770 13.820561 4.352822 12.510310 2.514945 15.330527 2.516224 14.759730 0.000000 C18H22N2S2 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 0 308.3359999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,5,6,7,8,9,10,11,12,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3/rA:44SSNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6738007 0.0804643 0.0778728 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= 17020 NPrTT= 83962 LenC2= 13641 LenP2D= 41258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.08D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 253 255 255 256 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1603.09691382370 -1603.16865704851 -0.071743224810 -1603.40843355441 -0.239776505899 -1603.41705794147 -0.008624387065 -1603.43560396955 -0.018546028079 -1603.43692778020 -0.001323810654 -1603.43701495226 -0.000087172061 -1603.43703114603 -0.000016193761 -1603.43691732563 0.000113820396 -1603.43691700368 0.000000321952 -1603.43691789486 -0.000000891179 -1603.43691823478 -0.000000339919 -1603.43691824256 -0.000000007780 -1603.43691824376 -0.000000001205 -1603.43691824385 -0.000000000092 -1603.43691824389 -0.000000000032 -1603.43691824 16 1.597006715154e+03 -7.612941961966e+03 2.489477151293e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944422. 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= 39340 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= 1.69D-14 1.00D-09 XBig12= 5.33D+02 7.40D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.10D+02 1.86D+00. 132 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 5.14D-01 7.83D-02. 132 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 2.08D-04 1.05D-03. 78 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 3.17D-08 1.45D-05. 5 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 4.60D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.62D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 614 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.326 -26.317 210.956 0.051 0.010 171.280 548.497 -42.286 408.044 0.123 0.046 327.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4369S 2017-12-19T23:25:05.000+01:00 -88.08043 -88.08038 -14.00740 -14.00738 -9.95677 -9.95677 -9.93602 -9.93594 -9.93443 -9.93442 -9.92497 -9.92488 -9.90832 -9.90831 -9.90780 -9.90780 -9.90775 -9.90773 -9.90576 -9.90574 -9.90274 -9.90273 -7.68160 -7.68155 -5.70486 -5.70481 -5.69992 -5.69987 -5.69086 -5.69082 -0.87639 -0.84238 -0.77996 -0.77936 -0.72318 -0.71127 -0.70347 -0.68017 -0.67497 -0.67435 -0.65491 -0.62368 -0.59602 -0.58263 -0.55871 -0.54585 -0.54570 -0.52217 -0.52061 -0.50378 -0.46870 -0.45743 -0.45655 -0.43653 -0.42938 -0.42095 -0.41324 -0.41099 -0.40230 -0.40050 -0.39998 -0.39092 -0.38517 -0.37373 -0.37359 -0.36988 -0.35857 -0.35219 -0.34295 -0.33341 -0.32941 -0.32045 -0.31892 -0.31575 -0.30821 -0.30672 -0.30262 -0.30219 -0.27570 -0.27479 -0.24313 -0.24204 -0.22652 -0.22651 -0.18920 -0.18796 -0.18310 -0.17829 -0.04173 -0.04163 -0.03863 -0.03858 0.00734 0.01233 0.02485 0.02580 0.06649 0.07647 0.08112 0.09178 0.09776 0.10264 0.10420 0.11749 0.11861 0.12554 0.12585 0.13083 0.13105 0.13591 0.13912 0.13917 0.14226 0.14402 0.14427 0.14803 0.15677 0.15778 0.16143 0.17565 0.18423 0.18566 0.19325 0.19702 0.20840 0.21337 0.21376 0.21660 0.21707 0.22827 0.23154 0.23747 0.24089 0.26222 0.26265 0.27106 0.27713 0.27749 0.28224 0.29426 0.29700 0.30983 0.32145 0.32791 0.33056 0.33568 0.33799 0.33803 0.34446 0.34864 0.35175 0.35888 0.36018 0.36420 0.36431 0.36951 0.37375 0.37664 0.38973 0.39548 0.39852 0.40471 0.40538 0.40901 0.41382 0.41626 0.41672 0.41731 0.42273 0.43115 0.43164 0.44122 0.44256 0.44635 0.45270 0.45775 0.46089 0.47729 0.48768 0.50695 0.52853 0.52987 0.54473 0.56401 0.57159 0.58829 0.58874 0.59348 0.59770 0.61412 0.61874 0.61936 0.62778 0.64857 0.66108 0.66300 0.68323 0.68856 0.70322 0.71198 0.74709 0.75640 0.76982 0.77328 0.79940 0.82492 0.83359 0.85057 0.86980 0.89191 0.90742 0.90779 0.91898 0.92015 0.92751 0.93077 0.95044 0.95541 0.97644 0.99098 0.99732 1.01196 1.01724 1.05192 1.05290 1.06003 1.06071 1.06692 1.09854 1.11850 1.12016 1.13314 1.14818 1.15555 1.17106 1.17901 1.19056 1.19092 1.21890 1.22188 1.23483 1.27345 1.27725 1.35006 1.35601 1.46526 1.47651 1.49386 1.54530 1.55445 5.14981 5.15451 5.16898 5.17472 5.26384 5.26622 7.48161 7.48419 22.28893 22.28963 22.46988 22.53134 22.53741 22.54207 22.55199 22.55270 22.56522 22.57214 22.61540 22.63993 22.64111 22.66404 22.66805 22.66912 22.77703 22.77707 31.51079 31.51998 191.73417 191.73856 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 S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.186550 0.186460 -0.062619 -0.062803 -0.348201 -0.370938 -0.348178 -0.370696 -0.660203 -0.660002 -0.175107 -0.174997 -0.191488 -0.191561 -0.278739 -0.278819 -0.231685 -0.231660 -0.210404 -0.210396 -0.240886 -0.240841 0.198433 0.232229 0.212673 0.202018 0.198475 0.232306 0.212642 0.201911 0.251464 0.269770 0.251339 0.269747 0.287392 0.287485 0.249115 0.249133 0.224529 0.224534 0.227862 0.227867 0.228146 0.228143 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S N N C C C C C C C C C C C C C C C C C C 0.186550 0.186460 -0.062619 -0.062803 0.082461 0.043754 0.082604 0.043856 -0.138969 -0.138916 -0.175107 -0.174997 0.095904 0.095924 -0.029625 -0.029686 -0.007156 -0.007126 0.017459 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