Gaussian 09 GINC-KIMIK2073 CBGUSER 000206066 EM64L-G09RevD.01 11-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 250.18739999999985 0 1 AuxInfo=1/0/N:19,17,18,15,12,13,14,8,11,16,9,10,6,5,7,20,4,3,1,2/E:(2,3)(6,7)(11,12)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NC3C3C3C3C3C3C3CCC3C3CC3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s4;s4;s7;s5;s9;s10;s6;s13s14;s9;s10;s16;s1s2s11;s8;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21463.inp" -scrdir="/scratch/" chk=000206066.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000206066 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 41 20 4 5 6 9 10 7 12 8 15 8 11 21 13 17 14 18 20 22 23 24 25 26 16 27 16 28 29 30 31 19 32 33 34 35 36 37 38 39 40 1.4062 0.9961 1.2645 1.4462 1.4104 1.4116 1.422 1.4216 1.405 1.505 1.3995 1.5029 1.4407 1.518 1.0896 1.4154 1.5174 1.4154 1.5175 1.5226 1.1046 1.1017 1.1089 1.1039 1.1042 1.4168 1.0973 1.4166 1.0972 1.1027 1.1076 1.1077 1.519 1.1055 1.1059 1.103 1.1031 1.1054 1.106 1.1041 1.1042 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 4 4 5 3 3 9 3 3 7 3 3 8 5 5 8 6 6 7 4 4 13 4 4 14 7 7 7 20 20 22 5 5 5 24 24 25 9 9 16 10 10 16 6 6 6 29 29 30 13 13 14 9 9 9 32 32 33 10 10 10 35 35 36 16 16 16 38 38 39 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 41 5 6 6 9 10 10 7 12 12 8 15 15 8 11 11 7 21 21 13 17 17 14 18 18 20 22 23 22 23 23 24 25 26 25 26 26 16 27 27 16 28 28 29 30 31 30 31 31 14 19 19 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 2 11 11 109.0427 125.5625 124.6006 109.8366 119.2375 119.311 121.4493 107.0415 122.8984 130.0579 107.0359 122.2243 130.7395 107.8547 125.4948 126.6417 108.2299 125.455 126.3149 118.3027 120.7525 120.9445 118.342 120.659 120.9988 110.7069 110.7128 110.3779 107.2658 109.0168 108.6761 111.9726 111.3468 110.501 107.1846 107.3584 108.2925 121.7829 118.875 119.3421 121.7524 118.924 119.3236 109.3863 112.5141 112.5015 107.7248 107.7676 106.7205 118.3694 120.7748 120.8473 111.5981 111.3415 111.0363 106.1581 108.2922 108.2121 111.1095 111.5871 111.2077 108.4057 108.1408 106.189 111.5539 111.5328 111.0096 108.0731 107.2506 107.2067 121.735 111.5363 126.7137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 5 5 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 9 9 3 3 12 12 3 3 3 7 7 7 3 3 15 15 3 3 3 8 8 8 5 5 11 11 5 5 5 8 8 8 4 4 17 17 4 4 4 13 13 13 4 4 18 18 4 4 4 14 14 14 7 7 22 22 23 23 9 9 27 27 10 10 28 28 13 13 13 14 14 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 20 20 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 12 12 12 12 12 12 8 8 8 8 15 15 15 15 15 15 8 8 8 8 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 16 16 16 16 16 16 16 16 19 19 19 19 19 19 2 11 9 10 9 10 7 12 7 12 8 15 8 15 13 17 13 17 14 18 14 18 8 11 8 11 24 25 26 24 25 26 7 21 7 21 29 30 31 29 30 31 6 21 6 21 20 22 23 20 22 23 16 27 16 27 32 33 34 32 33 34 16 28 16 28 35 36 37 35 36 37 1 2 1 2 1 2 14 19 14 19 13 19 13 19 38 39 40 38 39 40 2.1707 -176.5088 -90.7719 89.7581 88.9763 -90.4937 -179.9303 -0.4152 0.29 179.8051 -179.8524 0.3537 -0.0701 -179.8641 -179.1484 1.0387 0.3098 -179.503 179.1248 -1.039 -0.3331 179.5032 -0.3899 -179.3682 -179.8581 1.1636 -105.0629 14.9203 135.3117 74.3315 -165.6853 -45.294 -0.1735 179.6706 179.5965 -0.5595 179.9423 -60.3729 60.2117 0.2023 119.8872 -119.5283 0.3544 -179.4879 179.3177 -0.5246 81.0889 -37.7377 -158.1127 -97.699 143.4744 23.0993 -0.2789 179.7808 179.5335 -0.4067 -58.1142 60.3116 -179.0399 122.0779 -119.4963 1.1523 0.3264 -179.7093 -179.5092 0.4551 176.7094 55.5957 -62.7734 -3.4588 -124.5725 117.0584 98.7131 -79.8859 -140.3937 41.0073 -22.8898 158.5112 0.2718 -178.6756 -179.7882 1.2644 -0.2961 178.6505 179.7398 -1.3136 -152.413 -31.4531 88.0321 28.6658 149.6257 -90.889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11818 LenP2D= 37891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.70D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00060 0.00089 0.00255 0.00480 0.00516 0.00721 0.01158 0.01244 0.01267 0.01310 0.01339 0.01412 0.01450 0.01607 0.01613 0.01798 0.01825 0.01852 0.01871 0.01878 0.01955 0.02230 0.02530 0.03418 0.04128 0.05103 0.06432 0.06913 0.06941 0.06960 0.06961 0.07021 0.07057 0.07076 0.07092 0.07290 0.07344 0.09749 0.13035 0.15781 0.15970 0.15979 0.15990 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16008 0.16022 0.16055 0.16307 0.16518 0.16974 0.21713 0.22661 0.23453 0.23482 0.23806 0.24495 0.24942 0.24946 0.24998 0.25003 0.25016 0.25033 0.25085 0.25164 0.26584 0.27218 0.30459 0.30578 0.30618 0.30832 0.30894 0.31966 0.32081 0.32832 0.32855 0.32858 0.32862 0.33010 0.33038 0.33083 0.33093 0.33216 0.33225 0.33229 0.33345 0.33346 0.33379 0.33431 0.33439 0.33598 0.33982 0.33992 0.34855 0.37134 0.38745 0.39608 0.39722 0.40408 0.42147 0.42303 0.42723 0.42842 0.43174 0.43957 0.44980 0.45273 0.48723 0.66420 RFO step: Lambda=-2.99334380D-08. 1 2 3 0.00200611 0.00000410 0.00000000 0.00000394 0.00000007 0.00000007 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 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 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 2.65304 1.88256 2.36643 2.73241 2.66529 2.66626 2.68711 2.68647 2.65552 2.84059 2.64373 2.83994 2.72446 2.86952 2.05901 2.67449 2.86811 2.67500 2.86806 2.87577 2.08645 2.08232 2.09436 2.09092 2.08268 2.67727 2.07365 2.67680 2.07348 2.08380 2.09296 2.09297 2.87060 2.09018 2.08871 2.08445 2.08457 2.08830 2.09044 2.08647 2.08681 2.09292 1.90321 2.18235 2.18295 1.91788 2.08141 2.08229 2.11947 1.86823 2.13453 2.28042 1.86782 2.13354 2.28180 1.88117 2.19893 2.20305 1.88965 2.19029 2.20325 2.06506 2.10828 2.10983 2.06540 2.10730 2.11048 1.93918 1.93628 1.92020 1.87071 1.90110 1.89501 1.96418 1.95388 1.91593 1.86465 1.89267 1.86881 2.12545 2.07488 2.08286 2.12511 2.07549 2.08259 1.90976 1.96345 1.96284 1.88002 1.88120 1.86285 2.06585 2.10772 2.10947 1.94535 1.94706 1.93771 1.85313 1.88638 1.89082 1.93906 1.94821 1.94205 1.89334 1.88470 1.85307 1.94702 1.94655 1.93758 1.88612 1.87198 1.87105 2.12424 1.94858 2.21016 0.04131 -3.08003 -1.59175 1.55266 1.55047 -1.58830 -3.13562 0.00725 0.00543 -3.13488 3.14002 0.00440 -0.00103 -3.13665 -3.13576 0.00165 0.00294 3.14036 3.13340 -0.00885 -0.00530 3.13563 -0.00757 -3.14019 3.13260 -0.00002 -1.21213 0.88845 2.96137 1.93107 -2.25153 -0.17861 -0.00370 3.13600 3.13123 -0.01226 3.13115 -1.06308 1.04110 -0.00290 2.08606 -2.09295 0.00709 -3.13259 3.13969 0.00001 1.40472 -0.67450 -2.77173 -1.72629 2.47768 0.38045 -0.00247 3.13890 -3.13989 0.00148 -1.11492 0.95332 3.06420 2.02238 -2.19256 -0.08168 0.00732 -3.13477 -3.13361 0.00749 3.02636 0.91053 -1.15621 -0.11592 -2.23174 1.98470 1.65356 -1.46655 -2.51153 0.65153 -0.46440 2.69867 0.00438 -3.11951 -3.13699 0.02230 -0.00686 3.11701 3.13522 -0.02409 -2.66782 -0.55683 1.52853 0.49192 2.60291 -1.59492 0.00006 0.00000 -0.00003 0.00000 -0.00003 0.00002 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 0.00002 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 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 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00009 0.00003 -0.00002 -0.00005 0.00008 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00018 0.00003 -0.00003 0.00001 -0.00006 0.00006 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00012 -0.00012 0.00000 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-0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00006 0.00000 -0.00002 0.00006 -0.00007 0.00001 0.00004 -0.00003 -0.00006 0.00007 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00004 0.00016 0.00000 0.00000 0.00052 0.00055 0.00025 0.00028 -0.00040 -0.00038 -0.00017 -0.00015 0.00021 0.00013 -0.00002 -0.00010 0.00008 -0.00021 0.00005 -0.00024 -0.00023 0.00013 -0.00020 0.00016 0.00029 -0.00009 0.00027 -0.00011 0.00089 0.00108 0.00102 0.00092 0.00111 0.00105 0.00021 0.00017 0.00030 0.00025 0.00063 0.00063 0.00062 0.00053 0.00053 0.00052 -0.00032 -0.00027 0.00007 0.00011 -0.00012 -0.00019 -0.00023 -0.00057 -0.00064 -0.00068 0.00006 -0.00013 0.00035 0.00016 0.00194 0.00194 0.00189 0.00165 0.00164 0.00159 0.00025 0.00022 -0.00011 -0.00015 0.00176 0.00181 0.00184 0.00214 0.00218 0.00221 0.00018 0.00018 0.00025 0.00026 0.00020 0.00020 -0.00002 -0.00010 0.00017 0.00009 -0.00014 -0.00006 -0.00011 -0.00002 0.00023 0.00023 0.00023 0.00014 0.00014 0.00015 -0.00002 0.00000 -0.00004 0.00000 -0.00005 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00010 0.00005 -0.00003 -0.00004 0.00006 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00013 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00007 0.00005 -0.00002 0.00003 0.00000 -0.00002 0.00016 -0.00014 0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00006 0.00000 -0.00004 0.00004 0.00012 0.00007 -0.00006 0.00000 -0.00013 -0.00001 -0.00022 0.00022 -0.00002 0.00011 0.00014 -0.00022 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00010 -0.00010 0.00001 -0.00008 0.00019 -0.00012 0.00000 -0.00001 0.00004 -0.00006 0.00008 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00007 -0.00005 -0.00007 0.00115 0.00112 0.00050 0.00048 -0.00067 -0.00090 -0.00010 -0.00033 0.00053 0.00059 -0.00004 0.00003 0.00006 -0.00008 0.00008 -0.00005 -0.00004 0.00012 -0.00007 0.00009 0.00020 -0.00001 0.00046 0.00025 0.00579 0.00592 0.00577 0.00549 0.00563 0.00548 0.00016 0.00007 0.00009 -0.00001 0.00069 0.00073 0.00072 0.00077 0.00081 0.00081 -0.00023 -0.00013 -0.00002 0.00008 -0.00098 -0.00111 -0.00110 -0.00123 -0.00136 -0.00135 -0.00008 -0.00024 0.00006 -0.00010 0.00494 0.00484 0.00462 0.00480 0.00469 0.00448 0.00004 0.00002 -0.00011 -0.00013 0.00224 0.00232 0.00237 0.00240 0.00248 0.00253 0.00118 0.00116 0.00134 0.00132 0.00126 0.00124 0.00006 -0.00006 0.00022 0.00010 -0.00004 0.00008 -0.00002 0.00010 0.00022 0.00021 0.00021 0.00010 0.00009 0.00010 2.65302 1.88256 2.36639 2.73241 2.66524 2.66628 2.68710 2.68645 2.65552 2.84057 2.64374 2.83994 2.72448 2.86949 2.05902 2.67449 2.86810 2.67500 2.86806 2.87588 2.08650 2.08230 2.09432 2.09098 2.08263 2.67728 2.07365 2.67680 2.07348 2.08380 2.09296 2.09299 2.87060 2.09012 2.08876 2.08444 2.08457 2.08833 2.09042 2.08647 2.08681 2.09292 1.90334 2.18238 2.18290 1.91790 2.08140 2.08229 2.11949 1.86824 2.13447 2.28048 1.86780 2.13357 2.28180 1.88115 2.19909 2.20291 1.88966 2.19026 2.20326 2.06505 2.10824 2.10989 2.06540 2.10726 2.11052 1.93930 1.93636 1.92013 1.87071 1.90097 1.89499 1.96396 1.95410 1.91591 1.86476 1.89281 1.86859 2.12544 2.07488 2.08286 2.12509 2.07551 2.08258 1.90974 1.96347 1.96285 1.88006 1.88118 1.86282 2.06586 2.10773 2.10946 1.94545 1.94696 1.93772 1.85305 1.88657 1.89070 1.93907 1.94821 1.94209 1.89327 1.88478 1.85301 1.94701 1.94655 1.93758 1.88612 1.87198 1.87105 2.12425 1.94850 2.21023 0.04126 -3.08010 -1.59060 1.55379 1.55097 -1.58783 -3.13628 0.00635 0.00533 -3.13522 3.14054 0.00499 -0.00107 -3.13662 -3.13570 0.00157 0.00303 3.14031 3.13336 -0.00874 -0.00537 3.13572 -0.00737 -3.14020 3.13306 0.00023 -1.20635 0.89437 2.96715 1.93656 -2.24590 -0.17313 -0.00354 3.13607 3.13131 -0.01227 3.13184 -1.06235 1.04182 -0.00213 2.08687 -2.09215 0.00686 -3.13272 3.13967 0.00008 1.40373 -0.67562 -2.77284 -1.72752 2.47632 0.37910 -0.00256 3.13866 -3.13983 0.00139 -1.10998 0.95815 3.06882 2.02718 -2.18787 -0.07720 0.00736 -3.13474 -3.13372 0.00736 3.02859 0.91285 -1.15384 -0.11352 -2.22926 1.98723 1.65474 -1.46540 -2.51019 0.65285 -0.46314 2.69991 0.00444 -3.11957 -3.13678 0.02240 -0.00690 3.11708 3.13520 -0.02399 -2.66760 -0.55663 1.52874 0.49202 2.60300 -1.59482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.009237 0.002006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.767280e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 41 20 4 5 6 9 10 7 12 8 15 8 11 21 13 17 14 18 20 22 23 24 25 26 16 27 16 28 29 30 31 19 32 33 34 35 36 37 38 39 40 1.4039 0.9962 1.2523 1.4459 1.4104 1.4109 1.422 1.4216 1.4052 1.5032 1.399 1.5028 1.4417 1.5185 1.0896 1.4153 1.5177 1.4156 1.5177 1.5218 1.1041 1.1019 1.1083 1.1065 1.1021 1.4167 1.0973 1.4165 1.0972 1.1027 1.1075 1.1076 1.5191 1.1061 1.1053 1.103 1.1031 1.1051 1.1062 1.1041 1.1043 1.1075 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 20 4 4 5 3 3 9 3 3 7 3 3 8 5 5 8 6 6 7 4 4 13 4 4 14 7 7 7 20 20 22 5 5 5 24 24 25 9 9 16 10 10 16 6 6 6 29 29 30 13 13 14 9 9 9 32 32 33 10 10 10 35 35 36 16 16 16 38 38 39 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 41 5 6 6 9 10 10 7 12 12 8 15 15 8 11 11 7 21 21 13 17 17 14 18 18 20 22 23 22 23 23 24 25 26 25 26 26 16 27 27 16 28 28 29 30 31 30 31 31 14 19 19 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 2 11 11 109.046 125.0395 125.074 109.8864 119.2562 119.3067 121.4369 107.0416 122.2997 130.6587 107.0181 122.2431 130.7377 107.783 125.9896 126.2252 108.2691 125.4941 126.2367 118.3195 120.7957 120.8844 118.3388 120.7394 120.9218 111.107 110.9408 110.0191 107.1838 108.9249 108.5759 112.539 111.9489 109.7748 106.8366 108.4421 107.0749 121.779 118.8818 119.3392 121.7597 118.917 119.3234 109.4214 112.4972 112.4623 107.7175 107.7849 106.7333 118.3647 120.7636 120.8638 111.4605 111.5582 111.0225 106.1765 108.0815 108.3361 111.1001 111.6244 111.271 108.4802 107.9855 106.1731 111.5558 111.5292 111.015 108.0668 107.2565 107.2034 121.7102 111.6454 126.6328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 5 5 6 6 4 4 6 6 4 4 5 5 3 3 10 10 3 3 9 9 3 3 12 12 3 3 3 7 7 7 3 3 15 15 3 3 3 8 8 8 5 5 11 11 5 5 5 8 8 8 4 4 17 17 4 4 4 13 13 13 4 4 18 18 4 4 4 14 14 14 7 7 22 22 23 23 9 9 27 27 10 10 28 28 13 13 13 14 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 20 20 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 12 12 12 12 12 12 8 8 8 8 15 15 15 15 15 15 8 8 8 8 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 20 20 20 20 20 20 16 16 16 16 16 16 16 16 19 19 19 19 19 2 11 9 10 9 10 7 12 7 12 8 15 8 15 13 17 13 17 14 18 14 18 8 11 8 11 24 25 26 24 25 26 7 21 7 21 29 30 31 29 30 31 6 21 6 21 20 22 23 20 22 23 16 27 16 27 32 33 34 32 33 34 16 28 16 28 35 36 37 35 36 37 1 2 1 2 1 2 14 19 14 19 13 19 13 19 38 39 40 38 39 2.3669 -176.4725 -91.2007 88.9611 88.8352 -91.003 -179.6576 0.4156 0.3112 -179.6157 179.9098 0.2521 -0.0589 -179.7167 -179.6659 0.0948 0.1687 179.9294 179.5307 -0.5072 -0.3039 179.6582 -0.4338 -179.9198 179.4847 -0.0012 -69.45 50.9044 169.6741 110.6421 -129.0034 -10.2337 -0.212 179.6793 179.406 -0.7027 179.4017 -60.9097 59.6507 -0.1664 119.5222 -119.9174 0.4063 -179.484 179.8907 0.0005 80.4843 -38.6461 -158.8085 -98.9089 141.9607 21.7983 -0.1417 179.8455 -179.9023 0.085 -63.8805 54.621 175.5656 115.8741 -125.6245 -4.6799 0.4194 -179.6089 -179.5426 0.4291 173.3974 52.1694 -66.2459 -6.6415 -127.8695 113.7152 94.7422 -84.0274 -143.9003 37.3302 -26.6082 154.6223 0.2507 -178.735 -179.7365 1.2778 -0.3933 178.5914 179.6351 -1.3803 -152.8547 -31.9042 87.5781 28.1851 149.1356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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7.979163 7.975586 3.863885 3.864641 9.314827 6.541868 2.552708 2.553763 6.549564 1.519057 5.102437 5.104180 0.000000 1.403928 1.252260 4.473685 5.723996 3.337645 4.574135 2.507182 3.520973 6.210970 6.729242 1.521793 3.745761 7.556872 7.981403 5.967396 8.364654 5.635601 6.747132 9.817603 0.000000 3.729102 4.892222 3.313119 4.668308 3.352582 2.216869 2.263383 1.089582 5.472075 5.485508 3.003176 4.801672 6.816826 6.827124 3.022894 7.424630 5.255498 5.285498 8.925492 3.813320 0.000000 3.261444 2.678017 4.125679 5.330667 2.833038 4.423506 2.173305 3.456997 6.217516 5.933585 1.104100 3.058482 7.468019 7.239168 5.894220 7.935521 6.159245 5.546880 9.378706 2.127837 3.927650 0.000000 2.470389 3.299545 4.392292 5.801762 3.459245 4.103316 2.160009 2.781801 6.679469 6.525943 1.101918 4.299543 8.039373 7.915401 5.403968 8.603259 6.448528 6.113206 10.108737 2.148908 2.745986 1.791200 0.000000 5.929289 4.517549 2.967079 3.180046 2.182886 4.206700 3.322583 4.369975 4.032250 3.361665 3.945546 1.108288 4.846923 4.318249 5.445662 4.989238 4.649608 3.368214 6.266916 4.645258 5.392196 3.513016 4.872362 0.000000 5.470066 3.896624 2.839438 2.940414 2.174201 4.131289 3.404238 4.387854 3.175075 3.720714 4.119083 1.106469 4.084690 4.515979 5.329329 4.690079 3.346173 4.346688 5.967710 4.282900 5.430611 4.016752 5.174025 1.778468 0.000000 4.501632 2.784013 3.441646 4.112574 2.143628 4.442671 2.798072 4.155538 4.697506 4.765682 2.882944 1.102106 5.747926 5.804655 5.877546 6.251099 4.741985 4.872944 7.575054 3.136460 5.057646 2.469893 3.952260 1.793249 1.776238 0.000000 8.840218 7.940287 4.640013 3.429179 5.503595 5.481470 6.661521 6.642754 2.169649 3.932326 7.963719 5.493448 1.097328 3.428753 5.448672 2.175957 2.745704 5.450030 2.753693 8.122669 7.556455 8.248168 8.801004 5.703198 4.700667 6.430015 0.000000 9.779508 8.920086 4.640857 3.429398 5.488279 5.498304 6.649158 6.650823 3.932623 2.170206 7.944309 5.465446 3.428601 1.097241 5.479974 2.175492 5.450352 2.747342 2.755247 8.817178 7.572760 7.876737 8.598671 4.888795 5.358779 6.521094 4.336587 0.000000 6.172366 7.021391 3.444367 4.121763 4.441864 2.139279 4.148821 2.782554 4.727755 4.752569 5.418271 5.879811 5.768947 5.787521 1.102700 6.254081 4.791974 4.847759 7.599660 6.171862 2.744007 6.205849 5.400167 6.290408 6.210643 6.562311 6.458605 6.487331 0.000000 6.557114 6.942259 2.909088 3.068045 4.174517 2.181499 4.387399 3.362007 3.249698 3.900294 5.829555 5.393439 4.177657 4.690706 1.107548 4.833047 3.319067 4.543829 6.130819 6.367723 3.782748 6.548615 6.130940 5.838150 5.416125 6.226115 4.755862 5.542399 1.784922 0.000000 7.089292 7.422566 2.900531 3.054493 4.166979 2.181074 4.381842 3.363537 3.856357 3.272077 5.825316 5.385868 4.652813 4.189142 1.107554 4.818025 4.474311 3.388800 6.116767 6.743363 3.791005 6.366718 6.018359 5.530885 5.664032 6.271835 5.494150 4.782226 1.785694 1.777554 0.000000 5.913774 5.738324 2.941918 2.910194 3.765064 3.109543 4.313972 3.966491 2.180663 4.248199 5.582141 4.522275 3.262315 4.866134 3.256157 4.497150 1.106073 5.350030 5.759977 5.586115 4.658311 6.251159 6.226621 5.247315 4.099005 5.243852 3.475210 5.942091 3.981488 2.535855 3.981081 0.000000 5.356088 4.540971 2.821757 2.850830 3.035387 3.585117 3.854234 4.130952 2.181292 4.208339 4.894691 3.276759 3.318261 4.870777 4.337890 4.539883 1.105297 5.280869 5.818755 4.715905 5.010254 5.361176 5.770352 4.119265 2.621070 3.873688 3.566813 5.948440 5.145443 3.945906 4.982137 1.768127 0.000000 6.968494 6.270398 3.993456 3.469454 4.612469 4.618595 5.479202 5.474348 2.172872 4.651845 6.631375 4.827632 2.647960 4.859123 4.849621 4.062858 1.103043 6.005986 5.049938 6.459090 6.282120 7.120152 7.449939 5.479413 4.032577 5.539030 2.378136 5.936317 5.687789 4.098182 5.369021 1.788136 1.790385 0.000000 8.742927 8.145005 3.990607 3.468109 4.623324 4.600084 5.472737 5.459806 4.651952 2.173870 6.631523 4.867666 4.860631 2.651881 4.807151 4.066165 6.005692 1.103107 5.057418 7.803641 6.267339 6.486875 7.087737 4.173867 5.254394 5.801615 5.938020 2.384544 5.631151 5.341404 4.038369 6.275527 6.254863 6.823195 0.000000 7.313540 7.088278 2.786838 2.835408 3.535267 3.008029 4.077284 3.804058 4.199285 2.181929 5.325416 4.291258 4.871149 3.331165 3.276645 4.550650 5.266424 1.105083 5.844529 6.545605 4.527728 5.401909 5.651231 3.933935 4.836810 5.177953 5.948129 3.586808 3.994908 4.031449 2.632370 5.278685 5.457108 6.239610 1.791887 0.000000 7.219505 6.475876 2.975462 2.922400 3.139959 3.810157 4.006286 4.353913 4.254416 2.178373 5.014936 3.266971 4.862252 3.247746 4.564799 4.483314 5.363062 1.106214 5.732472 6.177566 5.254921 4.765935 5.566637 2.550903 3.872464 4.102576 5.938958 3.455182 5.383849 5.188528 4.161936 5.691777 5.307112 6.290589 1.787214 1.768028 0.000000 11.376649 10.444930 6.297202 4.875837 7.261970 7.119968 8.490153 8.409585 4.627393 4.112392 9.849177 7.163421 3.432290 2.713238 6.838601 2.181522 5.961039 5.125975 1.104112 10.483965 9.323052 9.884505 10.580259 6.772099 6.715534 8.219968 3.757908 2.498687 7.849223 6.510853 6.241847 6.520897 6.696494 6.004715 4.854407 5.845651 5.846948 0.000000 11.061782 10.131456 6.296216 4.875138 7.275351 7.104290 8.498337 8.401094 4.120174 4.619178 9.864449 7.192411 2.725989 3.421348 6.805626 2.181325 5.137637 5.949559 1.104291 10.261715 9.308120 10.022372 10.653533 7.052228 6.532951 8.213233 2.524332 3.740021 7.814047 6.222932 6.453115 5.730193 5.966414 4.886008 5.977494 6.583705 6.626031 1.787392 0.000000 10.998868 9.772168 6.272294 4.852757 6.994792 7.333407 8.336856 8.510818 4.347287 4.366988 9.575456 6.586596 3.069014 3.097231 7.351031 2.177339 5.522253 5.553024 1.107527 10.017344 9.513290 9.538962 10.439086 6.248690 5.938949 7.551945 3.164175 3.213175 8.429573 6.969365 6.968076 6.324890 6.092653 5.404887 5.490387 6.418442 6.008930 1.780783 1.780318 0.000000 0.996210 2.390793 5.846613 7.074659 4.967415 5.677469 4.067774 4.611261 7.309450 8.246020 3.285137 5.488328 8.664649 9.454292 6.845078 9.662094 6.388336 8.413095 11.093318 1.968820 4.569682 4.026218 3.446617 6.481134 5.801210 4.933001 9.061086 10.373517 6.847875 7.080906 7.791210 6.143733 5.506842 7.044319 9.499133 8.116341 7.969792 11.829388 11.384520 11.343670 0.000000 0.6801627 0.1840512 0.1769838 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 236 236 236 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 11827 LenP2D= 37919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.77D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.041561535152 -864.078619462188 -0.037057927036 -864.334429202589 -0.255809740401 -863.283944264690 1.050484937899 -864.393357608281 -1.109413343591 -864.490975018465 -0.097617410184 -864.496021605384 -0.005046586918 -864.496364353862 -0.000342748479 -864.496403192058 -0.000038838196 -864.496407731436 -0.000004539377 -864.496365386668 0.000042344768 -864.496369018974 -0.000003632306 -864.496367972261 0.000001046713 -864.496369179262 -0.000001207001 -864.496369226692 -0.000000047430 -864.496369227197 -0.000000000505 -864.496369227393 -0.000000000196 -864.496369227421 -0.000000000027 -864.496369227404 0.000000000016 -864.496369227 19 8.601077394462e+02 -5.098500344840e+03 1.831042815578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.95737177e-01 -2.41824428e-01 2.34995205e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 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 -0.001544501 0.001039453 -0.001887331 0.003194436 -0.013450731 0.006120237 0.000083516 -0.000062663 -0.000153960 -0.000031719 0.000001422 0.000010319 -0.000091544 0.000004951 -0.000073618 0.000081933 -0.000001076 0.000030242 -0.000086510 0.000133054 0.000117413 -0.000002037 0.000023454 0.000077181 0.000002055 -0.000005166 0.000011297 0.000002336 0.000002831 -0.000008816 -0.000024540 0.000794041 -0.000251372 0.000000603 -0.000012940 0.000029678 0.000003237 -0.000008435 -0.000001541 0.000013225 0.000001811 -0.000016984 0.000009523 -0.000009227 -0.000000016 -0.000003101 -0.000004519 -0.000004457 -0.000001961 0.000007459 -0.000009452 0.000001254 -0.000007460 0.000004792 -0.000000512 -0.000010048 -0.000002716 -0.001770897 0.011261473 -0.004074231 0.000001934 0.000000025 0.000015665 -0.000021977 0.000019812 -0.000005473 0.000088283 0.000072641 0.000023326 -0.000078330 -0.000025357 0.000012785 0.000026858 0.000048493 0.000037115 0.000084656 -0.000034271 -0.000015201 -0.000000822 -0.000004689 -0.000006438 0.000003717 -0.000008918 0.000002172 0.000001385 0.000002600 0.000003741 0.000010134 0.000004815 -0.000002188 0.000004325 0.000009426 0.000003883 -0.000006156 0.000007639 0.000004130 -0.000000835 -0.000001215 -0.000000385 -0.000001139 0.000002830 -0.000011813 0.000004231 -0.000017896 0.000023451 0.000023557 0.000004122 0.000002228 -0.000014982 -0.000002517 -0.000014831 0.000000516 -0.000009234 -0.000006295 -0.000003424 -0.000011825 -0.000002798 -0.000000519 -0.000007148 -0.000000516 0.000043794 0.000252985 0.000020778 0.013450731 0.001764767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -864.496706557870 -864.496726416672 -0.000019858802 -864.496754515478 -0.000028098806 -864.496751870776 0.000002644701 -864.496756554638 -0.000004683862 -864.496758053777 -0.000001499138 -864.496758242232 -0.000000188455 -864.496758244247 -0.000000002015 -864.496758244393 -0.000000000146 -864.496758244471 -0.000000000078 -864.496758244480 -0.000000000010 -864.496758244 11 8.601494074346e+02 -5.098592485365e+03 1.831041881473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.803870 -18.758919 -14.032679 -10.030376 -9.938173 -9.919954 -9.919786 -9.918429 -9.917475 -9.916938 -9.911081 -9.901316 -9.901115 -9.894963 -9.892391 -9.891989 -9.891061 -9.889148 -9.886402 -9.873030 -1.008354 -0.927773 -0.892282 -0.788001 -0.735257 -0.712628 -0.708964 -0.693380 -0.667415 -0.646883 -0.635542 -0.615878 -0.607418 -0.572820 -0.551371 -0.528318 -0.524946 -0.497841 -0.484184 -0.443859 -0.442155 -0.426996 -0.414287 -0.404855 -0.396317 -0.385863 -0.380242 -0.377165 -0.373766 -0.372587 -0.369008 -0.362513 -0.362024 -0.356016 -0.352051 -0.350120 -0.347437 -0.343264 -0.332314 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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 O O N 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 -0.409594 -0.256559 -0.338723 0.083463 0.190332 0.324959 0.263090 -0.551257 0.385370 0.381893 -0.612401 -0.818221 -0.612819 -0.619302 -0.796874 0.484283 -0.820607 -0.822926 -0.815709 0.206894 0.259590 0.228043 0.241544 0.225661 0.243436 0.276958 0.239664 0.239315 0.238877 0.232084 0.231633 0.243819 0.254931 0.222786 0.223382 0.245628 0.247449 0.225289 0.225768 0.236917 0.371934 0.00000 -9.91995 -9.91979 -9.91843 -9.91747 -9.91694 -9.91108 -9.90132 -9.90111 -9.89496 -9.89239 -9.89199 -9.89106 -9.88915 -9.88640 -9.87303 -1.00835 -0.92777 -0.89228 -0.78800 -0.73526 -0.71263 -0.70896 -0.69338 -0.66742 -0.64688 -0.63554 -0.61588 -0.60742 -0.57282 -0.55137 -0.52832 -0.52495 -0.49784 -0.48418 -0.44386 -0.44215 -0.42700 -0.41429 -0.40486 -0.39632 -0.38586 -0.38024 -0.37717 -0.37377 -0.37259 -0.36901 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13239 0.85935 0.95738 0.88367 1.16028 1.14685 1.13172 0.40499 0.36628 0.36676 1.13254 0.85917 0.97662 0.84926 1.12771 1.10021 1.14804 0.41212 0.24860 0.39208 1.15916 0.83097 0.81492 0.80540 0.97396 1.08883 1.03078 0.10369 0.31421 0.21672 1.17431 0.81385 0.75016 0.44492 0.80521 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-0.800542 -0.611319 -0.617806 -0.799009 0.485646 -0.818836 -0.819698 -0.815970 0.209952 0.259280 0.230751 0.242533 0.225804 0.240069 0.264184 0.239345 0.239308 0.239708 0.231273 0.232137 0.242336 0.251746 0.223925 0.224213 0.246555 0.243443 0.225136 0.225636 0.236942 0.371433 0.00000 -1.01732661e+00 -2.32249986e-01 2.78062708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5858 -0.5903 0.7068 2.7449 -109.9354 -118.0943 -116.2768 -3.0035 5.1685 6.5160 4.8334 -3.3254 -1.5080 -3.0035 5.1685 6.5160 -0.7092 -4.8796 18.7236 -10.0996 14.0566 15.8263 7.1274 -7.5182 24.7754 12.4670 -5816.1805 -1309.8407 -1041.5891 92.9473 208.0753 -13.4804 51.5675 42.6281 24.8693 -1219.9386 -1234.0933 -376.3651 155.6454 74.8398 -7.2456 0 -864.4967582 4.385E-9 1.657E-5 3.5935065,-2.4723717,-1.1211348,-2.2330556,3.8426862,4.8444973 C01 [X(C17H21N1O2)] -1.0173266 -0.23225 0.2780627 @ 0.000034099 -0.000008261 0.000049843 0.000019575 -0.000014724 0.000025052 0.000013787 0.000000108 -0.000062861 -0.000002788 0.000001784 0.000027638 -0.000014985 -0.000001553 0.000027758 -0.000004996 -0.000006779 0.000023269 0.000018738 0.000030928 0.000011075 -0.000001661 -0.000013195 -0.000011112 -0.000006490 0.000012961 -0.000006004 0.000008313 0.000002815 -0.000009427 -0.000016742 -0.000034032 0.000022727 -0.000017137 -0.000002951 0.000006643 0.000004166 0.000001163 -0.000014743 -0.000003716 -0.000010760 0.000004856 0.000004198 0.000007078 0.000004676 0.000001881 -0.000002388 -0.000004437 -0.000005541 -0.000002851 0.000005991 0.000002844 -0.000005547 0.000014264 -0.000001364 -0.000006506 -0.000005951 -0.000052680 0.000055719 -0.000093615 -0.000000176 0.000001277 0.000004597 0.000005690 -0.000009288 -0.000004446 0.000005842 0.000016108 0.000013143 0.000007104 -0.000014707 -0.000000212 0.000009729 0.000001937 -0.000008844 -0.000005619 -0.000004108 -0.000001646 -0.000002490 -0.000000170 -0.000006519 0.000000170 -0.000006692 0.000003372 0.000001640 0.000008447 0.000005646 -0.000003869 0.000006523 0.000000631 0.000000979 0.000002801 0.000007599 0.000002996 0.000002896 -0.000012793 -0.000002804 0.000011935 -0.000005511 -0.000002877 0.000002432 -0.000007110 0.000002866 -0.000007413 0.000003863 0.000000733 -0.000006342 0.000002605 0.000002953 -0.000002577 0.000004692 0.000000738 -0.000005873 -0.000003740 -0.000002649 -0.000003351 -0.000006705 -0.000000584 -0.000005931 -0.000006242 0.000000127 0.000009087 0.000001978 250.18739999999985 AuxInfo=1/0/N:19,17,18,15,12,13,14,8,11,16,9,10,6,5,7,20,4,3,1,2/E:(2,3)(6,7)(11,12)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NC3C3C3C3C3C3C3CCC3C3CC3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s4;s4;s7;s5;s9;s10;s6;s13s14;s9;s10;s16;s1s2s11;s8;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000206066 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:19,17,18,15,12,13,14,8,11,16,9,10,6,5,7,20,4,3,1,2/E:(2,3)(6,7)(11,12)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NC3C3C3C3C3C3C3CCC3C3CC3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s4;s4;s7;s5;s9;s10;s6;s13s14;s9;s10;s16;s1s2s11;s8;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22574.inp" -scrdir="/scratch/" chk=000206066-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000206066 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000284 0.000073 0.139917 0.026995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.428065e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1542.9044674118 242 564 242 73 73 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 41 41 41 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 0 250.18739999999985 AuxInfo=1/0/N:19,17,18,15,12,13,14,8,11,16,9,10,6,5,7,20,4,3,1,2/E:(2,3)(6,7)(11,12)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NC3C3C3C3C3C3C3CCC3C3CC3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s4;s4;s7;s5;s9;s10;s6;s13s14;s9;s10;s16;s1s2s11;s8;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321066 0.000000 5.226172 4.859248 0.000000 6.542098 5.906655 1.445929 0.000000 4.333915 3.642622 1.410409 2.534110 0.000000 4.981224 5.257706 1.410926 2.534964 2.309497 0.000000 3.271867 3.263314 2.263989 3.663736 1.405241 2.302245 0.000000 3.804896 4.428794 2.259057 3.658572 2.300168 1.399004 1.441721 0.000000 6.948638 6.216010 2.474333 1.421959 3.411575 3.395036 4.527133 4.512333 0.000000 7.633469 6.932329 2.474677 1.421616 3.395599 3.411427 4.515631 4.519296 2.480243 0.000000 2.421364 2.481569 3.740397 5.083298 2.605448 3.772986 1.518487 2.640429 5.887997 5.871468 0.000000 5.001108 3.577972 2.552353 3.045041 1.503172 3.741861 2.643256 3.781026 3.705911 3.679020 3.278148 0.000000 8.337282 7.467680 3.758577 2.436053 4.685173 4.670091 5.880736 5.866414 1.415279 2.834999 7.228064 4.735616 0.000000 8.906180 8.064042 3.759146 2.436239 4.674823 4.681392 5.872730 5.871625 2.835389 1.415551 7.215820 4.716874 2.433202 0.000000 6.192888 6.671052 2.551807 3.044854 3.741090 1.502832 3.782483 2.638152 3.675573 3.704417 5.209781 5.083216 4.704685 4.725536 0.000000 9.238473 8.319996 4.282280 2.836358 5.223886 5.219769 6.470052 6.462221 2.474296 2.474085 7.827304 5.185195 1.416749 1.416503 5.174150 0.000000 6.188394 5.581758 2.905964 2.556436 3.576691 3.544463 4.429747 4.405606 1.517739 3.870402 5.655398 3.976360 2.551812 4.353123 3.920652 3.864046 0.000000 7.670109 7.105599 2.905478 2.555404 3.541034 3.578647 4.402721 4.420590 3.869957 1.517711 5.615984 3.917615 4.352703 2.552491 3.981334 3.864149 5.110316 0.000000 10.708514 9.697805 5.801182 4.355256 6.709415 6.713659 7.979163 7.975586 3.863886 3.864641 9.314827 6.541868 2.552707 2.553763 6.549564 1.519056 5.102437 5.104180 0.000000 1.403928 1.252260 4.473685 5.723996 3.337645 4.574136 2.507182 3.520973 6.210970 6.729242 1.521793 3.745761 7.556873 7.981403 5.967396 8.364655 5.635601 6.747132 9.817603 0.000000 3.729102 4.892222 3.313119 4.668308 3.352582 2.216870 2.263383 1.089582 5.472075 5.485507 3.003176 4.801672 6.816826 6.827125 3.022894 7.424630 5.255498 5.285499 8.925491 3.813320 0.000000 3.261444 2.678017 4.125678 5.330667 2.833038 4.423505 2.173305 3.456997 6.217516 5.933584 1.104100 3.058482 7.468019 7.239168 5.894219 7.935521 6.159244 5.546880 9.378705 2.127837 3.927650 0.000000 2.470388 3.299544 4.392292 5.801762 3.459245 4.103316 2.160009 2.781801 6.679469 6.525943 1.101918 4.299543 8.039373 7.915401 5.403968 8.603259 6.448527 6.113207 10.108737 2.148907 2.745986 1.791200 0.000000 5.929289 4.517548 2.967079 3.180046 2.182885 4.206699 3.322583 4.369974 4.032250 3.361665 3.945545 1.108288 4.846923 4.318249 5.445661 4.989238 4.649608 3.368214 6.266916 4.645257 5.392196 3.513015 4.872362 0.000000 5.470067 3.896623 2.839438 2.940414 2.174201 4.131289 3.404238 4.387854 3.175075 3.720714 4.119083 1.106469 4.084690 4.515979 5.329329 4.690080 3.346173 4.346688 5.967709 4.282901 5.430611 4.016752 5.174025 1.778468 0.000000 4.501632 2.784013 3.441645 4.112574 2.143627 4.442670 2.798072 4.155538 4.697505 4.765681 2.882944 1.102105 5.747926 5.804655 5.877546 6.251099 4.741985 4.872944 7.575053 3.136461 5.057646 2.469893 3.952260 1.793249 1.776238 0.000000 8.840219 7.940287 4.640013 3.429179 5.503595 5.481470 6.661521 6.642755 2.169649 3.932326 7.963719 5.493448 1.097328 3.428753 5.448672 2.175957 2.745705 5.450030 2.753692 8.122669 7.556455 8.248168 8.801004 5.703198 4.700667 6.430015 0.000000 9.779508 8.920086 4.640857 3.429398 5.488279 5.498304 6.649158 6.650823 3.932624 2.170207 7.944309 5.465446 3.428600 1.097241 5.479973 2.175491 5.450353 2.747342 2.755247 8.817179 7.572760 7.876738 8.598672 4.888796 5.358779 6.521094 4.336586 0.000000 6.172367 7.021391 3.444367 4.121763 4.441865 2.139279 4.148822 2.782555 4.727755 4.752569 5.418272 5.879811 5.768948 5.787521 1.102701 6.254082 4.791974 4.847759 7.599660 6.171863 2.744007 6.205849 5.400168 6.290408 6.210644 6.562312 6.458606 6.487331 0.000000 6.557114 6.942258 2.909088 3.068044 4.174516 2.181499 4.387399 3.362008 3.249698 3.900293 5.829556 5.393438 4.177657 4.690706 1.107548 4.833047 3.319066 4.543829 6.130818 6.367724 3.782748 6.548614 6.130940 5.838150 5.416125 6.226114 4.755862 5.542399 1.784922 0.000000 7.089292 7.422565 2.900531 3.054492 4.166979 2.181074 4.381842 3.363537 3.856357 3.272076 5.825317 5.385867 4.652813 4.189142 1.107554 4.818024 4.474310 3.388799 6.116767 6.743363 3.791006 6.366718 6.018359 5.530884 5.664032 6.271835 5.494149 4.782225 1.785694 1.777554 0.000000 5.913774 5.738323 2.941918 2.910195 3.765064 3.109543 4.313972 3.966492 2.180662 4.248199 5.582141 4.522274 3.262316 4.866135 3.256157 4.497150 1.106072 5.350030 5.759977 5.586116 4.658311 6.251158 6.226621 5.247314 4.099005 5.243851 3.475211 5.942091 3.981489 2.535855 3.981081 0.000000 5.356089 4.540971 2.821757 2.850830 3.035387 3.585117 3.854235 4.130953 2.181292 4.208339 4.894691 3.276759 3.318262 4.870777 4.337889 4.539883 1.105297 5.280869 5.818755 4.715905 5.010255 5.361177 5.770352 4.119265 2.621071 3.873688 3.566813 5.948440 5.145444 3.945906 4.982137 1.768126 0.000000 6.968494 6.270398 3.993456 3.469454 4.612469 4.618594 5.479202 5.474349 2.172872 4.651845 6.631375 4.827632 2.647961 4.859124 4.849621 4.062859 1.103043 6.005986 5.049938 6.459090 6.282120 7.120152 7.449939 5.479413 4.032577 5.539030 2.378137 5.936317 5.687789 4.098181 5.369021 1.788136 1.790384 0.000000 8.742927 8.145004 3.990607 3.468109 4.623324 4.600084 5.472737 5.459807 4.651952 2.173870 6.631524 4.867666 4.860630 2.651881 4.807151 4.066165 6.005692 1.103107 5.057418 7.803642 6.267339 6.486875 7.087738 4.173866 5.254394 5.801614 5.938019 2.384544 5.631152 5.341404 4.038369 6.275528 6.254863 6.823195 0.000000 7.313540 7.088277 2.786838 2.835407 3.535267 3.008029 4.077283 3.804057 4.199286 2.181930 5.325416 4.291258 4.871149 3.331166 3.276645 4.550651 5.266424 1.105083 5.844529 6.545605 4.527728 5.401908 5.651231 3.933935 4.836810 5.177952 5.948129 3.586809 3.994908 4.031449 2.632369 5.278685 5.457109 6.239610 1.791888 0.000000 7.219505 6.475875 2.975462 2.922400 3.139960 3.810157 4.006286 4.353913 4.254416 2.178374 5.014937 3.266972 4.862253 3.247746 4.564799 4.483315 5.363063 1.106214 5.732472 6.177567 5.254921 4.765934 5.566638 2.550903 3.872465 4.102576 5.938958 3.455183 5.383850 5.188529 4.161936 5.691778 5.307112 6.290589 1.787214 1.768028 0.000000 11.376649 10.444930 6.297202 4.875836 7.261970 7.119968 8.490153 8.409585 4.627393 4.112392 9.849177 7.163421 3.432289 2.713237 6.838601 2.181521 5.961039 5.125975 1.104113 10.483966 9.323052 9.884505 10.580259 6.772099 6.715534 8.219967 3.757907 2.498686 7.849224 6.510853 6.241847 6.520897 6.696494 6.004715 4.854406 5.845652 5.846948 0.000000 11.061782 10.131456 6.296216 4.875138 7.275350 7.104290 8.498337 8.401094 4.120174 4.619178 9.864449 7.192411 2.725988 3.421347 6.805625 2.181325 5.137637 5.949559 1.104290 10.261715 9.308120 10.022372 10.653533 7.052228 6.532951 8.213232 2.524331 3.740020 7.814047 6.222932 6.453114 5.730193 5.966414 4.886008 5.977494 6.583706 6.626031 1.787392 0.000000 10.998869 9.772168 6.272295 4.852757 6.994792 7.333408 8.336857 8.510819 4.347288 4.366989 9.575457 6.586597 3.069014 3.097232 7.351031 2.177340 5.522254 5.553025 1.107528 10.017344 9.513291 9.538962 10.439086 6.248691 5.938950 7.551945 3.164175 3.213175 8.429574 6.969365 6.968076 6.324891 6.092654 5.404888 5.490387 6.418443 6.008931 1.780783 1.780319 0.000000 0.996210 2.390793 5.846613 7.074660 4.967415 5.677470 4.067774 4.611261 7.309450 8.246020 3.285137 5.488328 8.664650 9.454292 6.845078 9.662094 6.388336 8.413096 11.093318 1.968821 4.569682 4.026218 3.446617 6.481134 5.801211 4.933002 9.061087 10.373518 6.847876 7.080906 7.791211 6.143733 5.506843 7.044319 9.499134 8.116341 7.969792 11.829388 11.384520 11.343671 0.000000 C17H21NO2 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 0 250.18739999999985 AuxInfo=1/0/N:19,17,18,15,12,13,14,8,11,16,9,10,6,5,7,20,4,3,1,2/E:(2,3)(6,7)(11,12)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:41OO1NC3C3C3C3C3C3C3CCC3C3CC3CCCC3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6s7;s4;s4;s7;s5;s9;s10;s6;s13s14;s9;s10;s16;s1s2s11;s8;s11;s11;s12;s12;s12;s13;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6801628 0.1840512 0.1769838 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= 13203 NPrTT= 66913 LenC2= 11827 LenP2D= 37919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.77D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 236 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.043152364117 -864.089144140151 -0.045991776034 -864.347473108098 -0.258328967947 -863.237626419412 1.109846688686 -864.380856301414 -1.143229882002 -864.492701473243 -0.111845171828 -864.496381598977 -0.003680125734 -864.496635178308 -0.000253579331 -864.496671317486 -0.000036139178 -864.496707219251 -0.000035901765 -864.496709971131 -0.000002751880 -864.496707751846 0.000002219284 -864.496711425193 -0.000003673347 -864.496711587240 -0.000000162047 -864.496711589316 -0.000000002076 -864.496711589513 -0.000000000197 -864.496711589590 -0.000000000077 -864.496711589584 0.000000000007 -864.496711590 18 8.601497701191e+02 -5.098593461041e+03 1.831042511921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.77D+02 8.36D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.03D+02 2.91D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.75D-01 7.10D-02. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.06D-04 8.52D-04. 75 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.27D-08 8.85D-06. 8 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.11D-12 8.69D-08. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.06D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 577 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.020 -11.867 170.429 -8.337 -3.843 161.984 408.536 -32.752 319.652 -21.622 -5.617 297.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5550.800S 2017-12-11T23:26:54.000+01:00 -18.80386 -18.75891 -14.03269 -10.03036 -9.93817 -9.91995 -9.91978 -9.91842 -9.91746 -9.91692 -9.91107 -9.90131 -9.90111 -9.89496 -9.89239 -9.89198 -9.89106 -9.88913 -9.88640 -9.87302 -1.00835 -0.92777 -0.89228 -0.78800 -0.73525 -0.71263 -0.70896 -0.69337 -0.66741 -0.64688 -0.63554 -0.61587 -0.60742 -0.57281 -0.55137 -0.52832 -0.52495 -0.49784 -0.48418 -0.44385 -0.44215 -0.42699 -0.41428 -0.40485 -0.39631 -0.38586 -0.38024 -0.37716 -0.37376 -0.37258 -0.36901 -0.36251 -0.36202 -0.35601 -0.35205 -0.35012 -0.34743 -0.34326 -0.33231 -0.33065 -0.32585 -0.31660 -0.31205 -0.30620 -0.29807 -0.29580 -0.29317 -0.26806 -0.22881 -0.21668 -0.21498 -0.19448 -0.16307 -0.04464 -0.04074 -0.03528 0.00798 0.04191 0.05089 0.07270 0.08027 0.08835 0.09535 0.09750 0.09990 0.11524 0.11670 0.12522 0.13399 0.13607 0.13969 0.14656 0.15111 0.15207 0.15526 0.15644 0.15897 0.16335 0.16700 0.16945 0.17281 0.17694 0.17894 0.18370 0.18905 0.19498 0.19837 0.20808 0.21544 0.22016 0.22491 0.22872 0.23487 0.24163 0.24583 0.24892 0.25530 0.26091 0.27425 0.27637 0.28264 0.29232 0.29825 0.30644 0.31983 0.32926 0.33138 0.33373 0.34292 0.34451 0.35546 0.36341 0.37083 0.37559 0.37981 0.38362 0.38915 0.40312 0.40535 0.41110 0.41369 0.42119 0.43162 0.44571 0.45029 0.45546 0.46269 0.47035 0.47363 0.47790 0.48740 0.49409 0.50058 0.50945 0.52116 0.52894 0.53883 0.55269 0.56824 0.57201 0.58501 0.59352 0.60447 0.61971 0.62456 0.64734 0.65595 0.67763 0.70190 0.71285 0.73616 0.74441 0.75226 0.76492 0.77270 0.78865 0.79657 0.81049 0.83127 0.86261 0.87521 0.89089 0.89796 0.92294 0.94053 0.95541 0.95731 0.98006 0.99226 1.01469 1.02061 1.02974 1.04455 1.06183 1.06550 1.07828 1.08892 1.09177 1.09610 1.10954 1.11577 1.12855 1.13189 1.15552 1.16227 1.17338 1.18636 1.20239 1.21021 1.21571 1.23964 1.28925 1.29368 1.32640 1.33116 1.33350 1.36006 1.36983 1.42142 1.58125 1.60010 1.67340 22.30812 22.39089 22.46304 22.50947 22.55408 22.61350 22.62514 22.63587 22.64433 22.64640 22.65310 22.65898 22.69344 22.70519 22.71960 22.79333 22.81770 31.58616 41.45320 41.52611 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 O O N 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 -0.409693 -0.246381 -0.338874 0.097560 0.157363 0.326799 0.273950 -0.548413 0.386721 0.385437 -0.632958 -0.800619 -0.611298 -0.618007 -0.799126 0.485951 -0.818642 -0.819779 -0.815925 0.210138 0.259253 0.230814 0.242561 0.225842 0.240095 0.264219 0.239349 0.239340 0.239710 0.231274 0.232137 0.242299 0.251713 0.223897 0.224233 0.246558 0.243442 0.225111 0.225612 0.236908 0.371430 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 O O N C C C C C C C C C C C C C C C C C -0.038262 -0.246381 -0.338874 0.097560 0.157363 0.326799 0.273950 -0.289160 0.386721 0.385437 -0.159583 -0.070464 -0.371950 -0.378666 -0.096004 0.485951 -0.100733 -0.105546 -0.128295 0.210138 0.00000 1.02281925e+00 2.71226974e-01 2.16326746e-01 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