Gaussian 09 GINC-KIMIK2027 CBGUSER 000210588 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.15009999999984 0 1 AuxInfo=1/0/N:19,18,16,8,9,10,11,7,12,13,17,14,15,6,5,1,4,2,3/E:(4,5)(6,7)/CRV:11.3,12.3,13.3,17.1,18.1,19.1/rA:39OO1O1O1NNCCCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s1s10s11;;s2s5s13;s3s5s6;s13;s4s6s13;s16;s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s1;s6;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4673.inp" -scrdir="/scratch/" chk=000210588.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 000210588 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 13 16 16 16 18 18 18 19 19 19 12 33 14 15 17 7 14 15 15 17 34 8 9 20 10 21 22 11 23 24 12 25 26 12 27 28 29 14 16 17 30 18 31 32 19 35 36 37 38 39 1.432 0.981 1.2115 1.2127 1.2084 1.5188 1.4258 1.4268 1.4229 1.4214 1.0342 1.5386 1.5388 1.1269 1.5307 1.1062 1.1112 1.5309 1.111 1.1061 1.5386 1.1092 1.1066 1.5389 1.1066 1.1092 1.116 1.5206 1.5459 1.5126 1.132 1.5335 1.1112 1.1111 1.5258 1.1087 1.1085 1.0968 1.0966 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 14 15 15 17 5 5 5 8 8 9 7 7 7 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 1 1 1 10 10 11 14 14 14 16 16 17 2 2 5 3 3 5 13 13 13 18 18 31 4 4 6 16 16 16 19 19 35 18 18 18 37 37 38 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 33 14 15 15 17 34 34 8 9 20 9 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 10 11 29 11 29 29 16 17 30 17 30 30 5 13 13 5 6 6 18 31 32 31 32 32 6 13 13 19 35 36 35 36 36 37 38 39 38 39 39 110.9454 120.0973 116.1672 123.7257 126.0895 116.0688 117.8417 109.8969 109.7863 106.8932 111.7417 109.235 109.1612 110.0808 110.4694 110.4316 110.1154 109.8269 105.8384 110.0375 110.4915 110.4623 109.7044 110.1004 105.9712 112.4901 109.4033 110.3829 108.8249 109.5081 106.0125 112.4781 110.3906 109.4089 109.5021 108.799 106.0455 110.4779 110.4062 101.5052 112.4832 110.7396 110.7087 109.0844 117.3628 106.4484 109.3689 107.3072 106.7882 120.3926 121.5713 118.0314 123.0305 120.2444 116.7154 113.3644 108.6305 108.6755 110.0163 109.991 105.8765 118.6825 124.9087 116.407 110.9992 110.322 110.3497 109.5093 109.5541 105.9796 111.8494 111.8963 111.0717 107.4389 107.1258 107.1959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 33 33 33 14 14 14 15 15 15 7 7 15 15 7 7 14 14 17 17 34 34 15 15 34 34 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 16 16 17 17 30 30 14 14 14 17 17 17 30 30 30 14 14 16 16 30 30 13 13 13 31 31 31 32 32 32 16 16 16 35 35 35 36 36 36 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 12 12 12 7 7 7 7 7 7 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 11 29 8 9 20 8 9 20 2 13 2 13 3 6 3 6 3 5 3 5 4 13 4 13 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 1 11 29 1 11 29 1 11 29 1 10 29 1 10 29 1 10 29 2 5 2 5 2 5 18 31 32 18 31 32 18 31 32 4 6 4 6 4 6 19 35 36 19 35 36 19 35 36 37 38 39 37 38 39 37 38 39 -61.9383 63.1242 -179.4399 63.4083 -59.8807 -178.1624 -115.4912 121.2198 2.9381 -4.6885 174.5247 174.1239 -6.663 -3.0208 175.8485 178.124 -3.0067 -176.3897 4.7076 3.6573 -175.2453 -176.9197 3.5443 3.0325 -176.5035 -179.9946 58.1815 -58.5577 -57.8601 -179.6839 63.5769 63.0308 -58.793 -175.5322 -179.9111 58.7946 -58.1398 57.8908 -63.4034 179.6622 -63.043 175.6628 58.7284 54.0009 175.0714 -68.6419 176.0348 -62.8948 53.392 -67.796 53.2744 169.5612 -54.0776 68.5545 -175.1111 67.686 -169.6819 -53.3475 -176.064 -53.432 62.9024 72.6814 -51.1926 -175.6602 -48.7196 -172.5936 62.9388 -164.1848 71.9412 -52.5264 -72.6724 51.2413 175.726 164.1967 -71.8895 52.5951 48.7098 172.6236 -62.8918 68.7702 -110.4331 -166.186 14.6106 -46.721 134.0756 64.7666 -57.8572 -172.6092 -64.8137 172.5624 57.8105 179.7045 57.0806 -57.6713 167.5069 -12.9896 -67.5912 111.9124 48.2221 -132.2744 -179.5784 58.8463 -57.9276 -57.725 -179.3003 63.9258 58.5287 -63.0466 -179.8205 -60.2543 60.3526 -179.8905 61.7956 -177.5974 -57.8405 177.6306 -61.7624 57.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10805 LenP2D= 34977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.29D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00243 0.00309 0.00341 0.00425 0.00509 0.00556 0.00606 0.00946 0.01155 0.01234 0.01279 0.01398 0.01694 0.01887 0.02063 0.02482 0.03405 0.03656 0.03759 0.03896 0.04084 0.04283 0.04322 0.04504 0.04663 0.04746 0.04752 0.04866 0.04932 0.05451 0.05482 0.05530 0.05559 0.05567 0.05680 0.06219 0.06305 0.06450 0.07734 0.07976 0.07999 0.08029 0.08088 0.08136 0.08172 0.08457 0.09324 0.11622 0.12057 0.12329 0.13795 0.15632 0.15917 0.15981 0.16000 0.16004 0.16593 0.16970 0.17763 0.19838 0.20516 0.21222 0.21732 0.22130 0.23581 0.24597 0.24986 0.25208 0.25549 0.26864 0.27172 0.27811 0.28138 0.28739 0.28919 0.29207 0.29372 0.29487 0.29806 0.29923 0.30463 0.30657 0.31689 0.32239 0.32383 0.32473 0.32479 0.32685 0.32704 0.32750 0.32796 0.32936 0.32977 0.33009 0.33124 0.33260 0.34024 0.34046 0.34789 0.35950 0.38621 0.39812 0.41142 0.42034 0.42755 0.47488 0.51155 0.80531 0.98947 1.00165 RFO step: Lambda=-1.93794914D-06. 1 2 3 0.00270213 0.00000428 0.00000000 0.00000416 0.00000350 0.00000350 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 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 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 D113 D114 D115 D116 D117 D118 2.79188 1.87554 2.38713 2.37697 2.37611 2.85582 2.67230 2.68454 2.66229 2.65127 1.93849 2.93022 2.93117 2.08785 2.92642 2.09020 2.08518 2.92563 2.08689 2.09026 2.92396 2.08852 2.09547 2.92262 2.09541 2.08833 2.08545 2.89250 2.96620 2.87546 2.09302 2.91891 2.08870 2.08917 2.91727 2.09480 2.09541 2.09006 2.09012 2.08792 1.90714 2.09169 2.03506 2.15641 2.23521 2.00143 2.04642 1.94130 1.93122 1.82253 1.99056 1.88431 1.88459 1.93240 1.90564 1.92373 1.91752 1.91624 1.86717 1.93263 1.92344 1.90582 1.91226 1.91933 1.86932 1.94605 1.91207 1.92363 1.90827 1.89817 1.87415 1.94198 1.92307 1.91356 1.90029 1.90832 1.87533 1.94647 1.94445 1.80219 1.92772 1.91909 1.92033 1.91886 2.04100 1.85478 1.92427 1.85125 1.86207 2.12008 2.08786 2.07500 2.14925 2.10221 2.03167 1.99470 1.87048 1.87065 1.91889 1.91893 1.88648 2.11019 2.15332 2.01946 1.94558 1.91891 1.91675 1.90784 1.90694 1.86608 1.93708 1.93702 1.94209 1.88135 1.88184 1.88196 -1.06653 1.09632 -3.12645 1.11294 -1.11851 3.14103 -2.02183 2.02991 0.00626 -0.03307 3.08474 3.10119 -0.06418 -0.00935 3.12119 3.13935 -0.01329 -3.13201 0.02032 0.02707 -3.10379 -3.11218 0.05070 0.01155 -3.10876 -3.09606 1.07383 -0.97239 -0.89708 -3.01038 1.22659 1.19733 -0.91597 -2.96218 3.10683 0.98821 -1.06054 0.90257 -1.21605 3.01838 -1.19169 2.97288 0.92413 0.94224 3.05703 -1.16765 3.04849 -1.11990 0.93861 -1.18583 0.92896 2.98747 -0.95101 1.15847 -3.06420 1.17419 -2.99952 -0.93901 -3.05882 -0.94935 1.11117 1.15817 -1.01409 -3.13671 -0.95883 -3.13110 1.02947 -3.00032 1.11061 -1.01201 -1.15604 1.01738 3.13926 3.00435 -1.10542 1.01646 0.96022 3.13364 -1.02766 1.03862 -2.07964 -3.03343 0.13150 -0.95752 2.20741 1.12079 -1.00993 -3.03150 -1.15444 2.99802 0.97645 3.11919 0.98846 -1.03310 3.04135 -0.12211 -1.03336 2.08637 0.96936 -2.19410 -3.13945 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0.00032 0.00034 0.00025 0.00030 0.00027 0.00031 0.00025 0.00022 0.00026 0.00038 0.00035 0.00038 2.79195 1.87553 2.38731 2.37721 2.37636 2.85569 2.67217 2.68450 2.66214 2.65111 1.93849 2.93020 2.93105 2.08794 2.92647 2.09016 2.08517 2.92575 2.08690 2.09026 2.92394 2.08847 2.09547 2.92262 2.09536 2.08830 2.08551 2.89264 2.96594 2.87557 2.09310 2.91900 2.08868 2.08915 2.91729 2.09477 2.09539 2.09003 2.09009 2.08787 1.90700 2.09166 2.03518 2.15633 2.23525 2.00151 2.04630 1.94159 1.93132 1.82256 1.99015 1.88430 1.88461 1.93201 1.90577 1.92362 1.91749 1.91655 1.86729 1.93235 1.92349 1.90597 1.91288 1.91902 1.86909 1.94588 1.91231 1.92347 1.90816 1.89814 1.87441 1.94248 1.92276 1.91373 1.89990 1.90822 1.87544 1.94620 1.94472 1.80214 1.92765 1.91928 1.92026 1.91906 2.04092 1.85447 1.92426 1.85136 1.86216 2.12006 2.08762 2.07532 2.14935 2.10204 2.03175 1.99474 1.87042 1.87066 1.91884 1.91887 1.88661 2.11016 2.15323 2.01973 1.94559 1.91886 1.91669 1.90784 1.90690 1.86620 1.93706 1.93703 1.94208 1.88133 1.88185 1.88199 -1.06684 1.09592 -3.12683 1.11453 -1.11669 -3.14042 -2.02094 2.03102 0.00729 -0.03479 3.08630 3.10023 -0.06186 -0.00950 3.12141 3.13846 -0.01382 -3.13023 0.02173 0.02839 -3.10283 -3.10711 0.04685 0.01707 -3.11215 -3.09799 1.07209 -0.97427 -0.89896 -3.01207 1.22475 1.19522 -0.91789 -2.96425 3.10789 0.98864 -1.05995 0.90348 -1.21577 3.01882 -1.19053 2.97341 0.92482 0.94358 3.05827 -1.16605 3.04972 -1.11877 0.94010 -1.18429 0.93040 2.98927 -0.95070 1.15841 -3.06421 1.17479 -2.99928 -0.93872 -3.05832 -0.94920 1.11136 1.15845 -1.01392 -3.13654 -0.95866 -3.13103 1.02954 -3.00037 1.11044 -1.01217 -1.15669 1.01652 3.13856 3.00402 -1.10595 1.01609 0.96004 3.13325 -1.02790 1.03709 -2.08440 -3.03487 0.12683 -0.95912 2.20258 1.12095 -1.00969 -3.03138 -1.15433 2.99821 0.97652 3.11913 0.98849 -1.03320 3.03741 -0.11689 -1.03710 2.09178 0.96580 -2.18851 -3.13914 1.02550 -1.02324 -1.03521 3.12942 1.08068 1.03980 -1.07875 -3.12749 -1.04837 1.04329 3.13913 1.07658 -3.11495 -1.01911 3.11323 -1.07830 1.01754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000253 0.000055 0.009951 0.002700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.465180e-06 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 13 16 16 16 18 18 18 19 19 19 12 33 14 15 17 7 14 15 15 17 34 8 9 20 10 21 22 11 23 24 12 25 26 12 27 28 29 14 16 17 30 18 31 32 19 35 36 37 38 39 1.4774 0.9925 1.2632 1.2578 1.2574 1.5112 1.4141 1.4206 1.4088 1.403 1.0258 1.5506 1.5511 1.1048 1.5486 1.1061 1.1034 1.5482 1.1043 1.1061 1.5473 1.1052 1.1089 1.5466 1.1088 1.1051 1.1036 1.5306 1.5696 1.5216 1.1076 1.5446 1.1053 1.1055 1.5438 1.1085 1.1088 1.106 1.106 1.1049 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 12 7 7 14 15 15 17 5 5 5 8 8 9 7 7 7 10 10 21 7 7 7 11 11 23 8 8 8 12 12 25 9 9 9 12 12 27 1 1 1 10 10 11 14 14 14 16 16 17 2 2 5 3 3 5 13 13 13 18 18 31 4 4 6 16 16 16 19 19 35 18 18 18 37 37 38 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 33 14 15 15 17 34 34 8 9 20 9 20 20 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 12 27 28 27 28 28 10 11 29 11 29 29 16 17 30 17 30 30 5 13 13 5 6 6 18 31 32 31 32 32 6 13 13 19 35 36 35 36 36 37 38 39 38 39 39 109.2712 119.8453 116.6002 123.5533 128.0679 114.6738 117.2513 111.2284 110.651 104.4234 114.0506 107.9628 107.9789 110.7183 109.1851 110.2218 109.8657 109.7926 106.9812 110.7318 110.2047 109.1955 109.5645 109.9692 107.104 111.5006 109.5538 110.2161 109.3357 108.7571 107.3809 111.2671 110.1838 109.6391 108.8784 109.3385 107.4483 111.5245 111.4088 103.258 110.4504 109.9557 110.0269 109.9426 116.9408 106.2711 110.2526 106.0687 106.6885 121.4717 119.6256 118.8887 123.1432 120.4478 116.406 114.2882 107.1708 107.1804 109.9441 109.9464 108.0873 120.905 123.3762 115.7068 111.4733 109.9452 109.8214 109.311 109.2594 106.9186 110.9864 110.9831 111.2735 107.7934 107.8215 107.8286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 D113 D114 D115 D116 D117 33 33 33 14 14 14 15 15 15 7 7 15 15 7 7 14 14 17 17 34 34 15 15 34 34 5 5 5 9 9 9 20 20 20 5 5 5 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 16 16 17 17 30 30 14 14 14 17 17 17 30 30 30 14 14 16 16 30 30 13 13 13 31 31 31 32 32 32 16 16 16 35 35 35 36 36 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 12 12 12 7 7 7 7 7 7 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 11 29 8 9 20 8 9 20 2 13 2 13 3 6 3 6 3 5 3 5 4 13 4 13 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 12 27 28 12 27 28 12 27 28 1 11 29 1 11 29 1 11 29 1 10 29 1 10 29 1 10 29 2 5 2 5 2 5 18 31 32 18 31 32 18 31 32 4 6 4 6 4 6 19 35 36 19 35 36 19 35 36 37 38 39 37 38 39 37 38 -61.1075 62.8144 -179.1322 63.7666 -64.0861 -180.0325 -115.8421 116.3052 0.3588 -1.895 176.7425 177.6851 -3.6774 -0.5356 178.8311 179.8716 -0.7617 -179.4507 1.1644 1.5508 -177.8341 -178.3146 2.9051 0.6617 -178.1186 -177.3913 61.5257 -55.7139 -51.3992 -172.4822 70.2782 68.602 -52.481 -169.7206 178.0081 56.6204 -60.7647 51.7135 -69.6743 172.9407 -68.2786 170.3336 52.9486 53.9863 175.1548 -66.9012 174.6658 -64.1658 53.7782 -67.943 53.2254 171.1694 -54.4886 66.3755 -175.5657 67.2759 -171.8599 -53.8012 -175.2577 -54.3935 63.6652 66.3582 -58.1032 -179.7204 -54.9372 -179.3986 58.9842 -171.9054 63.6332 -57.984 -66.2362 58.2914 179.8665 172.1365 -63.3359 58.2391 55.0168 179.5444 -58.8805 59.5085 -119.1546 -173.8025 7.5344 -54.8618 126.475 64.2167 -57.8647 -173.6919 -66.1447 171.7739 55.9466 178.7162 56.6348 -59.1924 174.2568 -6.9964 -59.2069 119.5399 55.5405 -125.7127 -179.8771 58.7378 -58.6415 -59.3262 179.2888 61.9094 59.5578 -61.8272 -179.2066 -60.0845 59.7607 179.8415 61.6687 -178.4861 -58.4053 178.3531 -61.8017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 248.15009999999984 AuxInfo=1/0/N:19,18,16,8,9,10,11,7,12,13,17,14,15,6,5,1,4,2,3/E:(4,5)(6,7)/CRV:11.3,12.3,13.3,17.1,18.1,19.1/rA:39OO1O1O1NNCCCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s1s10s11;;s2s5s13;s3s5s6;s13;s4s6s13;s16;s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s1;s6;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.129369 0.000000 6.437310 4.610633 0.000000 8.629562 4.748214 4.552237 0.000000 4.828189 2.290935 2.322221 4.108303 0.000000 7.249806 4.065995 2.287672 2.264811 2.426099 0.000000 3.676216 2.814872 2.779977 5.621898 1.518771 3.796940 0.000000 3.092187 2.970926 3.837613 6.296285 2.502929 4.679094 1.538637 0.000000 3.091011 2.981909 3.878162 6.393092 2.501333 4.761732 1.538758 2.547392 0.000000 2.441235 4.218571 4.834996 7.795579 3.856759 6.064805 2.515506 1.530709 2.976979 0.000000 2.440417 4.226804 4.866613 7.874259 3.855485 6.128730 2.515101 2.976565 1.530906 2.558617 0.000000 1.432007 4.396616 5.530023 8.413775 4.364198 6.735453 2.950221 2.551909 2.552133 1.538618 1.538906 0.000000 6.406201 2.389319 4.149704 2.416681 2.526484 2.494142 3.932111 4.533744 4.437995 5.998775 5.926590 6.396933 0.000000 4.931382 1.211452 3.625100 3.721138 1.425829 2.860156 2.551769 3.101696 3.068197 4.518148 4.495285 4.879933 1.520617 0.000000 6.110377 3.602993 1.212663 3.597697 1.426837 1.422904 2.500765 3.530658 3.575120 4.796615 4.829094 5.446399 2.940437 2.515542 0.000000 6.883012 3.030659 5.066016 3.064033 3.503027 3.492196 4.753311 5.565194 4.793976 6.904014 6.296383 6.990700 1.545878 2.497836 3.938806 0.000000 7.463547 3.699466 3.614014 1.208417 2.906047 1.421384 4.422880 5.149758 5.195302 6.633940 6.669436 7.214351 1.512615 2.591264 2.535288 2.495746 0.000000 6.967215 3.701810 4.688048 3.710568 3.544451 3.548631 4.623068 5.776471 4.421240 6.967836 5.888176 6.879784 2.573233 3.057921 3.781980 1.533478 3.059562 0.000000 7.825105 4.842522 6.093302 4.867529 4.994339 5.010603 5.919709 7.082149 5.425655 8.163870 6.770595 7.859652 3.916644 4.431168 5.268780 2.521256 4.439886 1.525839 0.000000 4.364565 3.898856 2.234536 5.990039 2.138053 3.904226 1.126905 2.186266 2.185408 2.782611 2.781000 3.325242 4.660978 3.450123 2.484445 5.498313 4.837022 5.173182 6.474435 0.000000 4.082776 3.508735 3.670811 6.083353 2.741910 4.469166 2.186677 1.106213 3.508113 2.175193 3.982639 3.506383 4.648768 3.415145 3.436293 5.896366 5.022396 6.220576 7.627554 2.517632 0.000000 2.858616 2.288967 4.564198 6.199991 2.746389 4.928474 2.189938 1.111189 2.834652 2.175232 3.400574 2.867281 4.208198 2.791052 3.990812 5.187921 5.089962 5.628978 6.866436 3.115335 1.769015 0.000000 2.854113 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13229 0.85952 0.94291 0.89654 1.11619 1.13967 1.20845 0.33868 0.38771 0.41033 1.13241 0.85922 0.96888 0.84655 1.23677 1.09347 1.08987 0.33713 0.28342 0.34765 1.13244 0.85924 0.97253 0.83399 1.24539 1.12363 1.04602 0.38344 0.30249 0.30394 1.13244 0.85921 0.97382 0.83379 1.07149 1.25019 1.09003 0.21328 0.39769 0.35046 1.15928 0.83086 0.82123 0.77441 0.97999 1.00256 1.07803 0.18008 0.13731 0.30737 1.15922 0.83100 0.83030 0.73913 0.98483 1.02415 1.09816 0.14195 0.26166 0.34523 1.17440 0.81407 0.73217 0.58796 0.72377 0.94143 0.90784 -0.04547 0.08359 0.06285 1.17424 0.81421 0.71944 0.64131 0.86371 0.93525 0.88065 0.05368 0.26603 0.12964 1.17424 0.81420 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0.26182 0.51625 0.25940 0.49382 0.22145 0.50869 0.25121 0.50886 0.24808 0.49208 0.16553 0.47662 0.16647 0.51485 0.26528 0.51576 0.26831 0.51341 0.26819 0.51361 0.26880 0.51379 0.26133 1.0338 0.1249 -1.1212 1.5302 -127.5064 -120.7665 -114.9310 -13.2939 -1.3282 4.9508 -6.4384 0.3015 6.1370 -13.2939 -1.3282 4.9508 1.0415 38.1539 -34.8303 37.1605 37.4350 -58.6393 -5.3559 5.5395 -8.3014 -19.1618 -5409.4640 -1529.8682 -835.3026 -420.3925 -123.9257 -84.2609 -63.0094 -90.8459 -86.0406 -1158.6781 -984.9588 -416.1169 -55.9432 -33.3056 -46.5381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.15009999999984 AuxInfo=1/0/N:19,18,16,8,9,10,11,7,12,13,17,14,15,6,5,1,4,2,3/E:(4,5)(6,7)/CRV:11.3,12.3,13.3,17.1,18.1,19.1/rA:39OO1O1O1NNCCCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s1s10s11;;s2s5s13;s3s5s6;s13;s4s6s13;s16;s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s1;s6;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.895855 0.000000 6.413707 4.692257 0.000000 8.520178 4.841279 4.628776 0.000000 4.712476 2.336805 2.356721 4.165512 0.000000 7.110622 4.092499 2.315802 2.315499 2.404788 0.000000 3.620893 2.835592 2.800900 5.673433 1.511236 3.774493 0.000000 3.071795 3.029281 3.865779 6.412602 2.526894 4.708701 1.550607 0.000000 3.063147 3.055906 3.861739 6.435237 2.518566 4.715739 1.551108 2.602064 0.000000 2.500853 4.243482 4.896576 7.923739 3.893393 6.116339 2.549810 1.548594 3.000085 0.000000 2.498543 4.265878 4.890026 7.941277 3.888059 6.120102 2.550085 3.003289 1.548175 2.541313 0.000000 1.477399 4.329179 5.585355 8.457900 4.360660 6.725538 2.969667 2.559038 2.554552 1.547294 1.546585 0.000000 6.215707 2.418720 4.200551 2.449793 2.536535 2.477050 3.932547 4.553502 4.499192 6.023346 5.984685 6.364828 0.000000 4.749261 1.263216 3.651288 3.776958 1.414119 2.830014 2.531922 3.120083 3.111892 4.533775 4.530109 4.836130 1.530647 0.000000 6.017860 3.644724 1.257837 3.646640 1.420595 1.408823 2.494892 3.555375 3.551592 4.849568 4.844953 5.463322 2.944033 2.497699 0.000000 6.677508 2.996214 5.271673 3.047516 3.612238 3.570723 4.851896 5.635032 4.952162 6.972137 6.447960 6.997906 1.569646 2.538818 4.072438 0.000000 7.311733 3.754822 3.642389 1.257384 2.910623 1.402992 4.420337 5.198818 5.201696 6.694238 6.696169 7.206353 1.521629 2.601672 2.527974 2.536276 0.000000 6.786445 3.648461 5.066424 3.707653 3.751021 3.734696 4.821297 5.937275 4.599167 7.121956 6.080266 6.943730 2.616135 3.118824 4.059540 1.544619 3.139537 0.000000 7.658348 4.788982 6.534700 4.853070 5.232630 5.221454 6.171389 7.269001 5.687156 8.348176 7.050108 7.965442 3.976626 4.515896 5.582729 2.552412 4.532767 1.543754 0.000000 4.376649 3.891375 2.203480 5.988604 2.082377 3.836231 1.104843 2.163734 2.164384 2.835741 2.833562 3.405666 4.617214 3.387527 2.430795 5.591024 4.780498 5.411967 6.789361 0.000000 4.086875 3.628897 3.670999 6.259644 2.780366 4.537958 2.180605 1.106084 3.537641 2.187622 3.976684 3.513507 4.707000 3.474141 3.469593 5.999576 5.118499 6.425605 7.849459 2.437782 0.000000 2.811297 2.347296 4.573067 6.287655 2.749486 4.924914 2.191977 1.103429 2.943381 2.184705 3.473930 2.867867 4.203649 2.800268 3.985319 5.207206 5.114547 5.716312 6.969188 3.079534 1.775917 0.000000 2.790023 2.385992 4.574682 6.320533 2.745876 4.939493 2.192877 2.938719 1.104335 3.461433 2.182074 2.854218 4.145028 2.794840 3.987719 4.385274 5.124985 4.153544 5.111358 3.081363 3.942747 2.855912 0.000000 4.076542 3.659903 3.664116 6.292322 2.763985 4.546081 2.181207 3.538085 1.106120 3.977467 2.188610 3.511294 4.612267 3.455790 3.460606 4.884667 5.117593 4.208162 5.229946 2.441605 4.340029 3.944546 1.778082 0.000000 2.712582 4.736367 5.780175 8.543860 4.698536 6.867119 3.504938 2.182946 4.002348 1.105197 3.497126 2.178989 6.612255 5.165924 5.679737 7.610478 7.350383 7.923147 9.136171 3.842328 2.546890 2.474227 4.292346 5.027821 0.000000 3.439656 5.079233 4.697153 8.279609 4.252009 6.280788 2.855556 2.194209 3.401790 1.108877 2.797351 2.174202 6.598977 5.155941 4.936229 7.608527 7.060244 7.637804 8.911691 2.695819 2.492162 3.100129 4.122257 4.185675 1.784168 0.000000 3.439196 5.094840 4.684275 8.291217 4.241726 6.278729 2.850818 3.399239 2.193398 2.796475 1.108841 2.175135 6.558087 5.148063 4.925766 7.116341 7.056631 6.650727 7.677679 2.687872 4.176551 4.127812 3.098821 2.496663 3.798091 2.594396 0.000000 2.710349 4.772708 5.770971 8.573125 4.692247 6.873917 3.506110 4.007314 2.183604 3.497221 1.105099 2.178329 6.554034 5.162275 5.673851 6.779209 7.354902 6.273641 7.030493 3.839690 5.028998 4.309150 2.475513 2.545954 4.331963 3.797494 1.784831 0.000000 2.036762 5.408575 6.455728 9.544532 5.422138 7.757470 3.983490 3.514083 3.511245 2.185757 2.186046 1.103571 7.468221 5.939542 6.456380 8.078245 8.290685 7.971928 8.936345 4.252263 4.348737 3.857729 3.845715 4.349247 2.508435 2.494859 2.498807 2.508198 0.000000 6.493652 2.659058 4.963702 2.715795 3.255749 3.206759 4.552804 4.839095 5.231846 6.331856 6.631721 6.783996 1.107580 2.125937 3.726573 2.157064 2.123684 3.524057 4.708744 5.298120 4.880744 4.313835 4.795899 5.508660 6.755473 6.989220 7.263075 7.231267 7.878661 0.000000 6.220250 2.679456 5.965037 4.020109 3.998016 4.462938 5.027196 5.620884 4.964081 6.863898 6.353276 6.762521 2.170214 2.723209 4.758438 1.105292 3.465045 2.184541 2.793629 5.914043 6.102350 5.016929 4.192069 5.055905 7.411561 7.626795 7.156885 6.592308 7.816702 2.421314 0.000000 7.738246 3.974374 5.945423 2.729605 4.510834 3.959420 5.845872 6.590019 6.034860 7.981017 7.541774 8.076174 2.170523 3.472036 4.756282 1.105543 2.708405 2.184759 2.795627 6.528382 6.849665 6.145597 5.490301 5.927533 8.584125 8.603110 8.183830 7.880264 9.162125 2.439070 1.789592 0.000000 0.992495 2.934171 5.964243 7.646264 4.029831 6.385074 3.182882 2.721513 2.724449 2.697401 2.707923 2.033626 5.296023 3.870819 5.404578 5.741455 6.463304 5.954722 6.852791 4.111546 3.753185 2.211471 2.205019 3.755369 2.999304 3.722864 3.730414 3.017368 2.877433 5.543122 5.260571 6.786998 0.000000 8.015503 5.116062 2.479286 2.524064 3.309582 1.025803 4.551816 5.496369 5.519830 6.847123 6.863206 7.521282 3.409596 3.854174 2.060008 4.395136 2.082943 4.444201 5.847655 4.408572 5.212290 5.816042 5.847808 5.250249 7.607761 6.882764 6.893175 7.633285 8.514810 4.063370 5.360950 4.625375 7.332458 0.000000 7.446198 4.320592 4.622275 3.235653 3.828433 3.212942 5.000673 6.236045 4.953909 7.461181 6.454423 7.410714 2.860430 3.508695 3.733349 2.186967 2.803302 1.108518 2.178029 5.389400 6.596235 6.174198 4.737115 4.418275 8.318924 7.841150 6.863567 6.733969 8.435186 3.846992 3.101532 2.536303 6.652959 3.723610 0.000000 5.859859 3.174312 4.645594 4.373356 3.209049 3.811737 4.016192 5.204310 3.578959 6.255995 5.021085 5.958039 2.857875 2.771013 3.733987 2.185619 3.534697 1.108844 2.177603 4.628173 5.817798 5.055289 3.149672 3.160320 7.106704 6.759122 5.605037 5.175629 6.956716 3.833501 2.534982 3.100933 5.093210 4.600203 1.781505 0.000000 8.618840 5.485961 7.115913 4.698282 5.919236 5.527754 7.005780 8.062725 6.667858 9.234270 8.076692 8.947491 4.288979 5.133129 6.129514 2.815757 4.669371 2.197598 1.106012 7.604358 8.551414 7.728007 6.102277 6.225879 9.991079 9.800404 8.689811 8.105421 9.944967 4.887443 3.158335 2.605092 7.771822 6.053743 2.540696 3.104674 0.000000 7.287092 4.633035 7.131093 5.544950 5.537001 5.896575 6.338115 7.290822 5.717656 8.287289 6.981060 7.782780 4.285875 4.657431 6.129572 2.813142 5.142303 2.197583 1.106046 7.083450 7.963609 6.863180 4.967543 5.404007 9.002778 8.955136 7.731547 6.861897 8.721890 4.874987 2.600116 3.157352 6.481707 6.630452 3.104892 2.540916 1.787245 0.000000 7.987937 5.492991 6.731334 5.559475 5.678336 5.680352 6.480263 7.710474 5.835559 8.677614 7.107584 8.185910 4.806334 5.184741 5.935160 3.519439 5.210667 2.200369 1.104878 6.985752 8.337234 7.527554 5.370162 5.203739 9.541326 9.155869 7.646208 6.986995 9.095584 5.646453 3.808952 3.811789 7.270564 6.217107 2.523402 2.521964 1.786621 1.786729 0.000000 0.5960334 0.2375727 0.2030248 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10781 LenP2D= 34790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.33D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.117725831326 -915.759255348798 0.358470482527 -916.480479913186 -0.721224564388 -916.650378863357 -0.169898950171 -916.664941652080 -0.014562788723 -916.669718580956 -0.004776928876 -916.669925156082 -0.000206575126 -916.669960395442 -0.000035239360 -916.669964756735 -0.000004361294 -916.670005448148 -0.000040691413 -916.670005513039 -0.000000064891 -916.670005669834 -0.000000156796 -916.670005806121 -0.000000136286 -916.670005829120 -0.000000022999 -916.670005830094 -0.000000000974 -916.670005830159 -0.000000000065 -916.670005830165 -0.000000000006 -916.670005830 17 9.130051886206e+02 -5.269542669641e+03 1.875157163948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06720117e-01 4.91556212e-02 -4.41121502e-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 8 8 8 8 7 7 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 -0.005741303 -0.024505033 0.014742142 -0.034671935 -0.057703026 0.028903656 -0.027972493 0.044914345 -0.040068519 0.069218164 0.010898979 0.025848273 0.005095713 0.006670705 -0.003930900 -0.008292691 -0.011420196 0.001919106 0.009117159 0.002571707 0.001221433 0.001608973 -0.000011919 0.007916740 0.004560878 -0.005675977 -0.000812418 -0.011491196 0.007767870 0.000758599 -0.006748323 -0.001113275 -0.011752509 -0.011178961 0.008161851 -0.009946527 0.000544264 -0.000337517 0.019291490 0.025106123 0.057600724 -0.026444118 0.030018625 -0.036897462 0.035792418 0.006834802 -0.010737208 0.003054627 -0.059808865 0.005099340 -0.025777596 -0.001629722 0.003262998 -0.002390829 0.001610590 -0.002377811 -0.006131066 0.005513342 -0.009462737 0.008611082 0.000056641 0.000819741 -0.001353801 0.000104526 0.002590653 -0.003790929 -0.000954689 0.003993405 -0.001145553 -0.000186039 0.001452989 -0.000579553 0.000371151 -0.001126844 -0.002158287 0.000892404 0.001147106 -0.002141136 0.000287683 0.002608604 -0.000102280 -0.001040728 0.001511349 0.001624959 0.007462690 0.005207502 -0.000965072 -0.001522538 0.002219194 -0.014098878 -0.000967977 0.003317664 -0.001051518 -0.002518038 0.002242431 -0.001174074 0.007690126 -0.001054373 0.003681226 -0.003955291 -0.006743571 0.001961574 0.000585219 -0.000290847 0.000528597 -0.000227577 -0.000774451 0.000481373 0.005480594 0.000780761 0.002459811 -0.003102931 -0.004694695 0.002590964 -0.000148369 0.000087024 -0.005572506 0.069218164 0.016346198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -916.685499722013 -916.686111713262 -0.000611991249 -916.686097767690 0.000013945572 -916.686116251201 -0.000018483511 -916.686411750840 -0.000295499639 -916.686411805390 -0.000000054551 -916.686412553992 -0.000000748601 -916.686413023983 -0.000000469991 -916.686413174535 -0.000000150552 -916.686413176888 -0.000000002353 -916.686413177073 -0.000000000185 -916.686413177087 -0.000000000014 -916.686413177103 -0.000000000016 -916.686413177 13 9.123282690250e+02 -5.241511109293e+03 1.861508632620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781769 -18.777633 -18.777408 -18.750010 -14.084154 -14.078413 -10.075740 -10.046249 -10.044701 -9.958897 -9.955716 -9.948630 -9.921858 -9.910069 -9.907556 -9.906211 -9.901204 -9.900919 -9.893638 -1.018747 -0.989686 -0.988073 -0.918502 -0.903131 -0.874301 -0.769069 -0.755092 -0.705233 -0.685933 -0.682645 -0.640696 -0.620542 -0.611807 -0.577160 -0.566654 -0.545998 -0.535274 -0.512143 -0.499941 -0.465503 -0.459995 -0.449921 -0.423992 -0.423032 -0.415611 -0.410567 -0.408267 -0.404059 -0.395329 -0.394090 -0.386409 -0.370877 -0.366594 -0.360978 -0.355008 -0.350189 -0.346073 -0.341204 -0.318089 -0.312212 -0.308712 -0.302087 -0.300702 -0.298624 -0.293457 -0.272827 -0.266103 -0.263821 -0.256776 -0.251988 -0.229499 -0.212430 -0.102909 -0.067509 -0.014662 0.037268 0.042254 0.065080 0.067785 0.077387 0.088054 0.099147 0.102185 0.103467 0.108648 0.113902 0.116536 0.116886 0.124599 0.129938 0.136009 0.144801 0.146203 0.154684 0.163097 0.164281 0.170172 0.171445 0.173752 0.176446 0.181811 0.188515 0.197242 0.198403 0.199916 0.206442 0.209513 0.216698 0.220656 0.221915 0.229268 0.234463 0.251219 0.259473 0.261298 0.268270 0.281366 0.289662 0.297919 0.300020 0.311945 0.323751 0.325380 0.337164 0.343207 0.357379 0.359577 0.363954 0.375147 0.378658 0.380081 0.385993 0.403672 0.405983 0.410202 0.422704 0.428431 0.439857 0.444053 0.449172 0.454843 0.457781 0.469944 0.479197 0.486302 0.488795 0.503090 0.513142 0.526680 0.559566 0.593061 0.599187 0.617837 0.624242 0.644609 0.657150 0.662004 0.699283 0.700922 0.706226 0.717422 0.739271 0.769681 0.786921 0.793904 0.801302 0.813673 0.830654 0.849151 0.860413 0.869041 0.880023 0.898167 0.902996 0.913882 0.938850 0.955604 0.964796 0.977603 0.997824 1.005428 1.014781 1.029067 1.044056 1.051219 1.059163 1.077325 1.088296 1.113432 1.119212 1.127789 1.131255 1.153501 1.164593 1.182122 1.197404 1.202849 1.213727 1.228950 1.273289 1.326768 1.359486 1.376137 1.404659 1.420902 1.438916 1.560680 1.655868 1.684239 1.726559 1.742528 22.320451 22.398001 22.463710 22.467313 22.547145 22.569496 22.590313 22.619121 22.643890 22.647372 22.653744 22.659273 22.673418 31.445530 31.499500 41.507033 41.522837 41.527026 41.555641 29.117200 29.116960 29.116533 29.118480 22.044410 22.042915 15.958768 15.956532 15.956418 15.959106 15.954478 15.960764 15.957696 15.958407 15.956989 15.956978 15.957008 15.957072 15.957573 2.289048 2.540953 2.576914 2.493724 2.342635 2.161444 1.472328 1.491295 1.457671 1.398815 1.637199 1.846991 1.765148 1.556397 1.489728 1.361120 1.462320 1.382635 1.535593 1.409944 1.217279 1.250929 1.285258 1.208942 1.350855 2.233761 1.272211 1.265279 1.257827 1.429418 2.320567 2.082794 1.480316 1.270639 1.420452 1.284150 1.563504 1.197200 1.228116 1.216274 1.260880 1.432229 1.400063 1.121380 1.543923 1.531879 2.192996 2.267046 1.979414 1.962314 2.262402 2.471273 2.226375 2.177548 2.244791 2.300244 1.532676 1.560739 1.273375 1.354174 1.452469 1.384975 1.381041 1.419304 1.212065 1.169148 1.298927 1.587369 1.807228 1.454491 1.453810 1.527386 1.603471 1.723235 1.859162 1.445858 1.545585 1.437679 1.110579 1.348043 1.799367 1.454795 1.595614 1.333885 1.276698 1.357314 1.431495 1.390562 1.399305 1.291213 1.300613 1.577307 1.537014 1.856901 1.699766 1.447149 1.697146 1.630108 1.550602 1.575966 1.711771 1.511339 1.594594 1.629446 1.956202 1.787455 2.005786 2.030959 1.609647 1.585984 1.892881 1.910741 1.804892 2.350224 1.972196 2.367269 2.443030 2.460830 3.133413 2.606959 2.730695 2.417398 2.400813 2.287405 2.124948 2.558161 2.718891 2.219428 2.315308 2.224835 2.010292 2.000877 2.162213 2.046015 2.162107 2.309657 2.173111 2.295064 2.185858 2.048563 2.156315 2.324056 2.399888 2.708812 2.799829 2.619621 2.622444 2.706972 2.732128 2.646882 2.818642 2.706335 2.968638 2.805449 2.743241 2.698948 2.990556 3.054358 2.871930 2.823714 2.993598 3.001167 2.920922 2.840743 2.686064 3.069920 2.696736 2.894576 2.659708 2.923362 2.727419 2.731053 2.872385 2.763452 2.905659 2.634062 2.709419 2.872149 2.918620 2.661437 2.885692 2.963120 3.118378 2.926226 3.185536 3.151516 3.236797 3.999109 5.018379 5.136537 4.985534 5.058310 57.399107 57.407527 57.398432 57.420390 57.411850 57.411788 57.413792 57.402920 57.389492 57.381008 57.380574 57.364558 57.387871 80.074827 80.072930 105.844963 105.848771 105.843192 105.841886 9.123282690250D+02 PT3626.300S 2017-11-21T00:47:36.000+01:00 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 O O O O N N 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 -0.432304 -0.195375 -0.203105 -0.172398 -0.271130 -0.415627 0.017382 -0.478151 -0.478557 -0.431679 -0.432937 -0.106018 -0.331825 0.226323 0.208177 -0.412167 0.130943 -0.358608 -0.703487 0.256121 0.224735 0.246417 0.242996 0.221930 0.228374 0.201856 0.201987 0.227909 0.224357 0.284732 0.240101 0.243060 0.342387 0.356905 0.219878 0.215936 0.218402 0.217582 0.224877 0.00000 -14.07841 -10.07574 -10.04625 -10.04470 -9.95890 -9.95572 -9.94863 -9.92186 -9.91007 -9.90756 -9.90621 -9.90120 -9.90092 -9.89364 -1.01875 -0.98969 -0.98807 -0.91850 -0.90313 -0.87430 -0.76907 -0.75509 -0.70523 -0.68593 -0.68265 -0.64070 -0.62054 -0.61181 -0.57716 -0.56665 -0.54600 -0.53527 -0.51214 -0.49994 -0.46550 -0.46000 -0.44992 -0.42399 -0.42303 -0.41561 -0.41057 -0.40827 -0.40406 -0.39533 -0.39409 -0.38641 -0.37088 -0.36659 -0.36098 -0.35501 -0.35019 -0.34607 -0.34120 -0.31809 -0.31221 -0.30871 -0.30209 -0.30070 -0.29862 -0.29346 -0.27283 -0.26610 -0.26382 -0.25678 -0.25199 -0.22950 -0.21243 -0.10291 -0.06751 -0.01466 0.03727 0.04225 0.06508 0.06778 0.07739 0.08805 0.09915 0.10218 0.10347 0.10865 0.11390 0.11654 0.11689 0.12460 0.12994 0.13601 0.14480 0.14620 0.15468 0.16310 0.16428 0.17017 0.17144 0.17375 0.17645 0.18181 0.18852 0.19724 0.19840 0.19992 0.20644 0.20951 0.21670 0.22066 0.22191 0.22927 0.23446 0.25122 0.25947 0.26130 0.26827 0.28137 0.28966 0.29792 0.30002 0.31195 0.32375 0.32538 0.33716 0.34321 0.35738 0.35958 0.36395 0.37515 0.37866 0.38008 0.38599 0.40367 0.40598 0.41020 0.42270 0.42843 0.43986 0.44405 0.44917 0.45484 0.45778 0.46994 0.47920 0.48630 0.48879 0.50309 0.51314 0.52668 0.55957 0.59306 0.59919 0.61784 0.62424 0.64461 0.65715 0.66200 0.69928 0.70092 0.70623 0.71742 0.73927 0.76968 0.78692 0.79390 0.80130 0.81367 0.83065 0.84915 0.86041 0.86904 0.88002 0.89817 0.90300 0.91388 0.93885 0.95560 0.96480 0.97760 0.99782 1.00543 1.01478 1.02907 1.04406 1.05122 1.05916 1.07733 1.08830 1.11343 1.11921 1.12779 1.13125 1.15350 1.16459 1.18212 1.19740 1.20285 1.21373 1.22895 1.27329 1.32677 1.35949 1.37614 1.40466 1.42090 1.43892 1.56068 1.65587 1.68424 1.72656 1.74253 22.32045 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13236 0.85946 0.94592 0.91564 1.08290 1.11302 1.23784 0.30882 0.40149 0.45608 1.13251 0.85915 0.97166 0.87173 1.23793 1.06817 1.07279 0.36873 0.28517 0.36797 1.13253 0.85916 0.97642 0.85600 1.24078 1.10098 1.03497 0.39433 0.30601 0.33224 1.13254 0.85913 0.97742 0.85777 1.03826 1.25628 1.07649 0.22248 0.41843 0.36886 1.15927 0.83088 0.82322 0.76113 0.98864 0.99489 1.08330 0.17093 0.10735 0.32758 1.15919 0.83103 0.83236 0.72143 0.98403 1.03449 1.10540 0.10592 0.24992 0.35719 1.17439 0.81406 0.73220 0.58780 0.71815 0.95595 0.90423 -0.04700 0.09859 0.06276 1.17426 0.81422 0.71974 0.64353 0.85760 0.93693 0.87714 0.05846 0.25713 0.14138 1.17426 0.81421 0.71984 0.64282 0.88310 0.88910 0.89837 0.11747 0.15399 0.18724 1.17429 0.81421 0.72309 0.63384 0.86712 0.88658 0.91024 0.11106 0.10998 0.18164 1.17429 0.81420 0.72307 0.63426 0.84926 0.92958 0.88529 0.06521 0.21214 0.12350 1.17448 0.81411 0.74072 0.58096 0.93799 0.75568 0.83661 0.15805 0.04211 0.05136 1.17425 0.81394 0.72116 0.67068 0.85107 0.87388 0.93914 0.02467 0.06158 0.19383 1.17455 0.81394 0.78874 0.30043 0.90816 0.81099 0.75391 0.02508 0.06973 0.12991 1.17447 0.81438 0.79643 0.13346 0.84671 0.84810 0.80454 0.11897 0.13107 0.12201 1.17433 0.81418 0.72656 0.65046 0.91466 0.85645 0.87497 0.18419 0.12751 0.06970 1.17456 0.81399 0.79284 0.27011 0.85338 0.86867 0.75142 0.04629 0.14574 0.15186 1.17428 0.81427 0.72280 0.62148 0.91056 0.89315 0.85507 0.15720 0.12617 0.08248 1.17425 0.81437 0.72405 0.69496 0.90613 0.88086 0.91618 0.19961 0.16065 0.21666 0.51006 0.23068 0.51391 0.26612 0.51226 0.23481 0.51261 0.23956 0.51394 0.26609 0.51188 0.26166 0.51186 0.29123 0.51181 0.29115 0.51198 0.26202 0.52025 0.25477 0.50252 0.20749 0.51014 0.25060 0.51030 0.24857 0.48614 0.16630 0.47981 0.15530 0.51451 0.27154 0.51502 0.27291 0.50989 0.27465 0.50994 0.27496 0.51052 0.26802 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 O O O O N N 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 -0.453532 -0.235823 -0.233440 -0.207660 -0.247164 -0.380955 -0.001127 -0.480385 -0.480394 -0.412051 -0.410782 -0.092072 -0.324205 0.224574 0.209872 -0.393001 0.131141 -0.357479 -0.687727 0.259261 0.219969 0.252926 0.247836 0.219966 0.226462 0.196912 0.197045 0.225999 0.224978 0.289986 0.239259 0.241129 0.347560 0.364894 0.213949 0.212067 0.215461 0.215098 0.221453 0.00000 2.58490851e-01 2.65252783e-01 -4.39682854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6570 0.6742 -1.1176 1.4612 -126.1204 -123.8758 -113.7977 -13.7736 -0.6376 5.5097 -4.8558 -2.6112 7.4670 -13.7736 -0.6376 5.5097 -32.0286 36.6671 -29.8562 43.7700 33.8641 -54.2574 -2.1077 6.7876 -8.2082 -19.7897 -5361.9833 -1700.2881 -784.6222 -365.0762 -120.1190 -60.4722 -51.7834 -79.3786 -79.8210 -1201.5962 -976.4961 -426.4645 -46.3846 -26.1820 -31.2140 0 -916.6864132 3.897E-9 1.264E-4 -3.6101674,-1.9413394,5.5515068,-10.2403201,-0.4740458,4.0963314 C01 [X(C13H20N2O4)] 0.2584909 0.2652528 -0.4396829 @ 0.000011627 -0.000029384 0.000087588 -0.000057235 -0.000078615 0.000035690 -0.000040154 0.000212272 -0.000148907 0.000131515 0.000185562 0.000327062 -0.000245845 -0.000037770 0.000021241 -0.000017177 0.000194633 0.000178643 0.000116805 -0.000028184 0.000059605 -0.000027267 -0.000057503 0.000010290 -0.000009131 0.000026770 0.000133458 -0.000055803 -0.000018329 0.000025685 0.000016271 0.000000064 0.000055336 0.000025200 0.000145648 -0.000157413 0.000052322 -0.000017156 0.000192227 0.000134562 0.000247514 -0.000218332 0.000125079 -0.000370114 0.000286877 -0.000002718 0.000042744 -0.000013268 -0.000189771 -0.000398514 -0.000822399 -0.000015838 0.000054911 -0.000039862 0.000034417 -0.000046182 -0.000025181 -0.000066257 0.000102390 -0.000063723 -0.000017348 -0.000057127 0.000026346 0.000057655 -0.000005999 0.000002462 0.000119726 -0.000012105 -0.000039825 -0.000025434 -0.000052372 -0.000019427 0.000014572 -0.000015175 -0.000035764 0.000070888 -0.000002687 -0.000026689 0.000025306 0.000023090 0.000058485 -0.000005049 0.000024468 0.000008091 -0.000070965 -0.000097852 -0.000019999 -0.000058212 -0.000028839 0.000098545 -0.000022521 0.000008307 -0.000008035 0.000003144 0.000022483 -0.000004220 -0.000051497 -0.000023282 -0.000007038 0.000016166 0.000015684 0.000028285 0.000006151 -0.000012025 0.000011059 0.000032394 -0.000015957 0.000012143 -0.000061654 0.000005457 -0.000027576 0.000037822 0.000069338 -0.000039988 0.000008257 0.000023836 0.000058529 248.15009999999984 AuxInfo=1/0/N:19,18,16,8,9,10,11,7,12,13,17,14,15,6,5,1,4,2,3/E:(4,5)(6,7)/CRV:11.3,12.3,13.3,17.1,18.1,19.1/rA:39OO1O1O1NNCCCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s1s10s11;;s2s5s13;s3s5s6;s13;s4s6s13;s16;s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s1;s6;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000210588 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:19,18,16,8,9,10,11,7,12,13,17,14,15,6,5,1,4,2,3/E:(4,5)(6,7)/CRV:11.3,12.3,13.3,17.1,18.1,19.1/rA:39OO1O1O1NNCCCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s1s10s11;;s2s5s13;s3s5s6;s13;s4s6s13;s16;s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s1;s6;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5363.inp" -scrdir="/scratch/" chk=000210588-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 000210588 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000839 0.000189 0.071055 0.027653 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.764127e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.9877962110 230 536 230 72 72 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 39 39 39 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 0 248.15009999999984 AuxInfo=1/0/N:19,18,16,8,9,10,11,7,12,13,17,14,15,6,5,1,4,2,3/E:(4,5)(6,7)/CRV:11.3,12.3,13.3,17.1,18.1,19.1/rA:39OO1O1O1NNCCCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s1s10s11;;s2s5s13;s3s5s6;s13;s4s6s13;s16;s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s1;s6;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.895855 0.000000 6.413707 4.692257 0.000000 8.520179 4.841278 4.628777 0.000000 4.712475 2.336804 2.356721 4.165513 0.000000 7.110621 4.092498 2.315802 2.315500 2.404788 0.000000 3.620894 2.835592 2.800900 5.673434 1.511236 3.774493 0.000000 3.071795 3.029281 3.865779 6.412602 2.526894 4.708701 1.550607 0.000000 3.063147 3.055906 3.861739 6.435238 2.518565 4.715739 1.551109 2.602064 0.000000 2.500854 4.243482 4.896576 7.923740 3.893393 6.116338 2.549809 1.548594 3.000084 0.000000 2.498543 4.265878 4.890026 7.941278 3.888059 6.120101 2.550085 3.003290 1.548174 2.541313 0.000000 1.477399 4.329179 5.585355 8.457901 4.360659 6.725538 2.969667 2.559038 2.554552 1.547294 1.546585 0.000000 6.215707 2.418720 4.200550 2.449793 2.536535 2.477049 3.932547 4.553502 4.499192 6.023346 5.984685 6.364828 0.000000 4.749261 1.263215 3.651288 3.776958 1.414119 2.830014 2.531922 3.120083 3.111892 4.533774 4.530109 4.836130 1.530647 0.000000 6.017860 3.644724 1.257836 3.646641 1.420596 1.408824 2.494892 3.555375 3.551592 4.849567 4.844953 5.463321 2.944033 2.497699 0.000000 6.677508 2.996213 5.271673 3.047516 3.612238 3.570723 4.851896 5.635032 4.952162 6.972137 6.447960 6.997906 1.569646 2.538819 4.072438 0.000000 7.311734 3.754822 3.642389 1.257384 2.910623 1.402992 4.420338 5.198819 5.201696 6.694238 6.696170 7.206353 1.521629 2.601673 2.527974 2.536276 0.000000 6.786445 3.648461 5.066424 3.707653 3.751021 3.734695 4.821297 5.937275 4.599167 7.121956 6.080266 6.943729 2.616136 3.118824 4.059540 1.544620 3.139536 0.000000 7.658348 4.788982 6.534699 4.853070 5.232630 5.221454 6.171389 7.269001 5.687156 8.348176 7.050107 7.965442 3.976626 4.515896 5.582730 2.552412 4.532766 1.543754 0.000000 4.376649 3.891375 2.203480 5.988604 2.082377 3.836231 1.104844 2.163735 2.164384 2.835741 2.833562 3.405666 4.617214 3.387527 2.430794 5.591024 4.780498 5.411966 6.789361 0.000000 4.086876 3.628897 3.670999 6.259644 2.780366 4.537957 2.180605 1.106084 3.537641 2.187622 3.976685 3.513507 4.707000 3.474141 3.469593 5.999576 5.118499 6.425605 7.849459 2.437783 0.000000 2.811298 2.347296 4.573067 6.287655 2.749486 4.924914 2.191977 1.103430 2.943382 2.184705 3.473931 2.867867 4.203649 2.800267 3.985319 5.207206 5.114547 5.716312 6.969188 3.079535 1.775918 0.000000 2.790023 2.385992 4.574682 6.320533 2.745876 4.939493 2.192877 2.938719 1.104335 3.461433 2.182074 2.854218 4.145028 2.794840 3.987719 4.385273 5.124985 4.153544 5.111358 3.081363 3.942747 2.855913 0.000000 4.076542 3.659903 3.664115 6.292322 2.763984 4.546081 2.181207 3.538085 1.106120 3.977467 2.188610 3.511294 4.612267 3.455789 3.460606 4.884667 5.117593 4.208162 5.229946 2.441605 4.340029 3.944547 1.778082 0.000000 2.712582 4.736367 5.780174 8.543860 4.698536 6.867118 3.504937 2.182946 4.002347 1.105197 3.497126 2.178988 6.612255 5.165923 5.679736 7.610478 7.350383 7.923147 9.136170 3.842328 2.546890 2.474227 4.292346 5.027820 0.000000 3.439656 5.079233 4.697153 8.279610 4.252010 6.280789 2.855556 2.194209 3.401790 1.108877 2.797352 2.174202 6.598977 5.155941 4.936229 7.608527 7.060245 7.637804 8.911692 2.695820 2.492162 3.100129 4.122258 4.185675 1.784168 0.000000 3.439196 5.094840 4.684275 8.291218 4.241726 6.278729 2.850818 3.399239 2.193398 2.796475 1.108841 2.175134 6.558087 5.148063 4.925766 7.116341 7.056631 6.650727 7.677679 2.687872 4.176551 4.127813 3.098822 2.496664 3.798091 2.594396 0.000000 2.710350 4.772709 5.770971 8.573125 4.692246 6.873916 3.506111 4.007314 2.183604 3.497221 1.105099 2.178330 6.554034 5.162275 5.673851 6.779208 7.354902 6.273640 7.030492 3.839690 5.028998 4.309150 2.475513 2.545954 4.331963 3.797494 1.784831 0.000000 2.036762 5.408575 6.455727 9.544532 5.422137 7.757469 3.983489 3.514083 3.511244 2.185757 2.186046 1.103570 7.468220 5.939542 6.456379 8.078245 8.290685 7.971928 8.936345 4.252263 4.348737 3.857729 3.845715 4.349246 2.508435 2.494858 2.498807 2.508198 0.000000 6.493652 2.659057 4.963703 2.715796 3.255749 3.206759 4.552804 4.839095 5.231847 6.331856 6.631721 6.783996 1.107581 2.125937 3.726574 2.157064 2.123685 3.524058 4.708744 5.298121 4.880745 4.313834 4.795900 5.508660 6.755472 6.989220 7.263076 7.231267 7.878661 0.000000 6.220250 2.679455 5.965037 4.020109 3.998016 4.462938 5.027196 5.620884 4.964081 6.863897 6.353276 6.762521 2.170214 2.723209 4.758438 1.105292 3.465045 2.184541 2.793629 5.914043 6.102350 5.016928 4.192068 5.055904 7.411561 7.626795 7.156885 6.592308 7.816701 2.421314 0.000000 7.738247 3.974373 5.945423 2.729605 4.510834 3.959419 5.845872 6.590019 6.034860 7.981017 7.541774 8.076174 2.170523 3.472037 4.756283 1.105543 2.708404 2.184759 2.795627 6.528382 6.849665 6.145597 5.490301 5.927533 8.584124 8.603110 8.183830 7.880264 9.162125 2.439070 1.789592 0.000000 0.992494 2.934172 5.964243 7.646264 4.029831 6.385074 3.182882 2.721513 2.724449 2.697401 2.707923 2.033626 5.296023 3.870819 5.404578 5.741455 6.463305 5.954722 6.852792 4.111547 3.753186 2.211472 2.205019 3.755368 2.999304 3.722863 3.730413 3.017368 2.877432 5.543122 5.260571 6.786999 0.000000 8.015504 5.116061 2.479286 2.524064 3.309583 1.025803 4.551816 5.496369 5.519831 6.847124 6.863207 7.521282 3.409596 3.854175 2.060009 4.395136 2.082943 4.444200 5.847655 4.408573 5.212290 5.816042 5.847808 5.250249 7.607760 6.882764 6.893176 7.633285 8.514810 4.063371 5.360950 4.625374 7.332459 0.000000 7.446197 4.320591 4.622276 3.235654 3.828433 3.212942 5.000673 6.236045 4.953909 7.461181 6.454422 7.410714 2.860430 3.508695 3.733349 2.186967 2.803302 1.108517 2.178029 5.389400 6.596235 6.174198 4.737114 4.418275 8.318923 7.841150 6.863566 6.733968 8.435186 3.846992 3.101532 2.536303 6.652959 3.723610 0.000000 5.859859 3.174311 4.645594 4.373356 3.209049 3.811736 4.016192 5.204310 3.578959 6.255995 5.021084 5.958038 2.857874 2.771012 3.733987 2.185619 3.534696 1.108844 2.177603 4.628173 5.817798 5.055288 3.149672 3.160320 7.106703 6.759122 5.605036 5.175629 6.956715 3.833501 2.534982 3.100933 5.093209 4.600203 1.781504 0.000000 8.618841 5.485961 7.115913 4.698281 5.919236 5.527754 7.005780 8.062725 6.667858 9.234270 8.076692 8.947491 4.288979 5.133129 6.129514 2.815756 4.669370 2.197599 1.106012 7.604358 8.551414 7.728007 6.102277 6.225879 9.991079 9.800404 8.689811 8.105421 9.944966 4.887443 3.158335 2.605091 7.771823 6.053743 2.540696 3.104675 0.000000 7.287092 4.633035 7.131093 5.544950 5.537001 5.896575 6.338115 7.290822 5.717656 8.287289 6.981060 7.782781 4.285876 4.657432 6.129573 2.813142 5.142303 2.197584 1.106046 7.083451 7.963610 6.863181 4.967543 5.404007 9.002778 8.955137 7.731547 6.861897 8.721889 4.874988 2.600116 3.157353 6.481708 6.630453 3.104892 2.540917 1.787245 0.000000 7.987938 5.492990 6.731334 5.559475 5.678336 5.680353 6.480264 7.710475 5.835559 8.677614 7.107584 8.185910 4.806335 5.184742 5.935161 3.519439 5.210667 2.200369 1.104878 6.985752 8.337234 7.527554 5.370162 5.203739 9.541326 9.155870 7.646209 6.986994 9.095584 5.646454 3.808952 3.811789 7.270564 6.217107 2.523402 2.521965 1.786622 1.786730 0.000000 C13H20N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:19,18,16,8,9,10,11,7,12,13,17,14,15,6,5,1,4,2,3/E:(4,5)(6,7)/CRV:11.3,12.3,13.3,17.1,18.1,19.1/rA:39OO1O1O1NNCCCCCCCC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s1s10s11;;s2s5s13;s3s5s6;s13;s4s6s13;s16;s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s1;s6;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5960334 0.2375727 0.2030248 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= 11935 NPrTT= 60490 LenC2= 10781 LenP2D= 34790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.33D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -916.121490655457 -915.570120462629 0.551370192828 -916.337816787514 -0.767696324884 -916.677066697452 -0.339249909938 -916.683496427666 -0.006429730215 -916.685984884980 -0.002488457314 -916.686172727067 -0.000187842087 -916.686242718365 -0.000069991298 -916.686257256464 -0.000014538099 -916.686394730655 -0.000137474191 -916.686394280144 0.000000450511 -916.686395122830 -0.000000842686 -916.686395241087 -0.000000118258 -916.686395288587 -0.000000047500 -916.686395290352 -0.000000001765 -916.686395290883 -0.000000000531 -916.686395290933 -0.000000000050 -916.686395290942 -0.000000000009 -916.686395291 18 9.123282951758e+02 -5.241511149173e+03 1.861508662495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037422. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 2.28D+02 7.25D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 1.21D+02 2.59D+00. 117 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 2.98D-01 5.17D-02. 117 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.21D-04 1.24D-03. 71 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 3.68D-08 1.58D-05. 8 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 4.73D-12 4.65D-07. 2 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 1.65D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 549 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.699 0.743 154.428 -8.758 -11.304 134.401 309.815 -3.347 281.286 -28.642 -65.319 253.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3419.200S 2017-11-21T01:08:22.000+01:00 -18.78176 -18.77763 -18.77742 -18.75002 -14.08416 -14.07840 -10.07574 -10.04624 -10.04471 -9.95890 -9.95572 -9.94863 -9.92186 -9.91006 -9.90755 -9.90622 -9.90120 -9.90092 -9.89363 -1.01874 -0.98969 -0.98808 -0.91850 -0.90313 -0.87430 -0.76907 -0.75509 -0.70523 -0.68593 -0.68264 -0.64070 -0.62054 -0.61180 -0.57716 -0.56665 -0.54600 -0.53527 -0.51214 -0.49994 -0.46550 -0.46000 -0.44992 -0.42399 -0.42303 -0.41561 -0.41057 -0.40827 -0.40406 -0.39533 -0.39409 -0.38641 -0.37088 -0.36659 -0.36098 -0.35501 -0.35019 -0.34607 -0.34120 -0.31809 -0.31221 -0.30871 -0.30209 -0.30070 -0.29862 -0.29346 -0.27282 -0.26610 -0.26382 -0.25678 -0.25199 -0.22950 -0.21243 -0.10290 -0.06751 -0.01465 0.03727 0.04226 0.06508 0.06779 0.07740 0.08806 0.09915 0.10218 0.10346 0.10865 0.11391 0.11654 0.11689 0.12461 0.12995 0.13601 0.14480 0.14621 0.15468 0.16310 0.16429 0.17017 0.17145 0.17375 0.17644 0.18181 0.18853 0.19725 0.19841 0.19993 0.20646 0.20951 0.21670 0.22067 0.22192 0.22927 0.23447 0.25124 0.25949 0.26130 0.26828 0.28137 0.28969 0.29796 0.30002 0.31197 0.32375 0.32535 0.33716 0.34322 0.35738 0.35959 0.36396 0.37514 0.37865 0.38007 0.38599 0.40367 0.40597 0.41021 0.42270 0.42843 0.43986 0.44405 0.44918 0.45484 0.45779 0.46996 0.47919 0.48629 0.48878 0.50308 0.51313 0.52668 0.55956 0.59304 0.59919 0.61784 0.62425 0.64460 0.65713 0.66200 0.69929 0.70091 0.70621 0.71743 0.73926 0.76969 0.78695 0.79391 0.80132 0.81367 0.83066 0.84916 0.86042 0.86904 0.88000 0.89815 0.90300 0.91388 0.93887 0.95561 0.96483 0.97760 0.99782 1.00545 1.01478 1.02908 1.04406 1.05122 1.05917 1.07732 1.08830 1.11343 1.11921 1.12779 1.13126 1.15350 1.16459 1.18212 1.19741 1.20284 1.21373 1.22894 1.27329 1.32677 1.35949 1.37614 1.40466 1.42090 1.43891 1.56069 1.65586 1.68425 1.72655 1.74253 22.32045 22.39800 22.46371 22.46731 22.54715 22.56950 22.59031 22.61912 22.64389 22.64737 22.65375 22.65927 22.67342 31.44554 31.49949 41.50704 41.52283 41.52703 41.55563 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 O O O O N N 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 -0.453521 -0.235739 -0.233426 -0.207703 -0.247107 -0.380998 -0.001169 -0.480606 -0.480111 -0.411899 -0.410981 -0.092068 -0.324414 0.224498 0.209784 -0.392933 0.131363 -0.357430 -0.687759 0.259274 0.220014 0.253013 0.247789 0.219893 0.226429 0.196885 0.197071 0.226049 0.224960 0.290019 0.239239 0.241112 0.347573 0.364880 0.213931 0.212053 0.215468 0.215103 0.221463 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 O O O O N N C C C C C C C C C C C C C -0.105948 -0.235739 -0.233426 -0.207703 -0.247107 -0.016117 0.258105 -0.007579 -0.012429 0.011415 0.012139 0.132892 -0.034395 0.224498 0.209784 0.087418 0.131363 0.068555 -0.035725 0.00000 2.52266807e-01 -1.75729795e-01 4.85555989e-01 1.94698805e+02 7.43405848e-01 1.54428091e+02 -8.75846254e+00 -1.13041026e+01 1.34400862e+02 -10.8747 -0.0005 -0.0002 0.0008 3.1613 13.3577 22.5674 28.3335 38.2181 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8968 27.3358 37.7707 58.9313 72.7347 87.4875 137.7769 153.6886 155.9523 168.4266 211.9670 214.3272 233.2249 258.2543 271.6528 284.4822 360.7404 369.9181 375.7978 383.5714 398.3114 408.9603 451.6184 462.7046 479.6686 490.1652 505.9759 593.4764 623.1973 657.6153 668.4745 708.9216 732.7583 741.3396 774.7954 779.1027 787.4605 793.9612 824.5413 849.7176 876.2375 911.5592 927.2455 928.2767 939.9081 969.9615 998.4827 1032.0543 1045.5137 1062.0121 1076.1913 1081.5321 1085.2738 1092.6551 1108.7647 1121.8764 1155.8040 1188.6744 1198.0137 1205.4478 1212.1952 1241.6065 1254.3634 1271.9990 1276.5493 1298.3363 1306.3355 1308.2206 1318.6119 1320.9435 1334.8578 1337.0875 1351.3952 1351.6475 1352.8145 1356.6293 1368.7554 1373.0403 1390.9503 1393.0703 1449.9179 1454.0808 1461.3223 1471.7994 1478.3585 1482.3297 1484.9974 1492.2505 1582.8036 1648.1401 1651.9699 2969.4388 2977.9764 2980.4960 2985.3370 3001.4789 3006.1399 3006.3567 3016.8240 3017.4883 3032.4637 3051.1491 3051.2410 3057.5302 3065.2339 3070.8209 3074.9642 3079.5858 3080.9024 3515.4273 3536.0887 4.4160 5.1454 5.3433 4.5681 3.2698 1.9755 4.8866 7.0480 5.9865 4.8768 2.2734 2.5545 1.4251 3.0817 2.7889 3.1706 3.0896 9.6289 2.1278 1.2144 2.8849 8.3237 3.0518 3.5053 5.7293 4.1590 5.8675 8.6918 4.0257 3.2752 3.0063 5.0761 3.6468 1.2233 1.7349 1.4663 3.1211 3.2501 2.4525 1.8259 2.0277 2.3019 2.1013 2.9145 1.4086 2.1475 2.6361 3.1975 2.3044 2.4220 2.3581 1.2253 1.8147 2.8706 1.7911 1.8732 1.7509 1.5830 1.7612 1.5841 2.0207 1.3645 1.4090 1.4112 1.3598 1.4545 1.2658 1.4286 2.3049 1.5849 1.3759 1.7956 1.4800 1.3685 2.8341 1.5386 1.2701 1.5115 1.7242 1.2533 1.0872 1.0888 1.0892 1.0661 1.0415 1.0803 1.0730 1.0840 10.0721 5.6233 10.2578 1.0589 1.0360 1.0634 1.0631 1.0613 1.0631 1.0661 1.0998 1.0757 1.0868 1.0981 1.0916 1.0949 1.1016 1.1019 1.0989 1.0995 1.1036 1.0767 1.0660 0.0011 0.0023 0.0045 0.0093 0.0102 0.0089 0.0547 0.0981 0.0858 0.0815 0.0602 0.0691 0.0457 0.1211 0.1213 0.1512 0.2369 0.7763 0.1770 0.1053 0.2697 0.8202 0.3667 0.4422 0.7767 0.5887 0.8850 1.8037 0.9212 0.8345 0.7915 1.5031 1.1537 0.3961 0.6136 0.5244 1.1403 1.2071 0.9824 0.7767 0.9172 1.1269 1.0644 1.4797 0.7332 1.1904 1.5484 2.0066 1.4841 1.6095 1.6092 0.8445 1.2593 2.0192 1.2973 1.3891 1.3781 1.3178 1.4893 1.3562 1.7494 1.2394 1.3062 1.3453 1.3056 1.4446 1.2727 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