Gaussian 09 GINC-KIMIK2079 CBGUSER 000296289 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:14,15,17,12,13,16,8,9,6,7,11,10,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:42OO1O1NCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s5;s3s4s5;s8;s9;s12;s13;s1;s16;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19467.inp" -scrdir="/scratch/" chk=000296289.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 000296289 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 16 16 16 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 16 10 11 11 36 37 6 7 10 11 8 18 19 9 20 21 12 22 23 13 24 25 14 26 27 15 28 29 30 31 32 33 34 35 17 38 39 40 41 42 1.3701 1.4738 1.2093 1.2176 1.3941 1.0097 1.0029 1.5495 1.5491 1.5366 1.5438 1.5345 1.1073 1.1106 1.533 1.1076 1.111 1.5346 1.1075 1.1117 1.5346 1.1058 1.1143 1.5271 1.1074 1.1078 1.5268 1.1082 1.1071 1.0962 1.0954 1.0964 1.0959 1.0956 1.0972 1.5129 1.1029 1.1043 1.0966 1.0995 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 11 36 6 6 6 7 7 10 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 12 12 22 7 7 7 13 13 24 1 1 2 3 3 4 8 8 8 14 14 26 9 9 9 15 15 28 12 12 12 30 30 31 13 13 13 33 33 34 1 1 1 17 17 38 16 16 16 40 40 41 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 36 37 37 7 10 11 10 11 11 8 18 19 18 19 19 9 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 2 5 5 4 5 5 14 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 38 39 38 39 39 40 41 42 41 42 42 116.4235 118.9437 123.4566 116.5021 108.7689 112.5181 107.8883 106.7288 113.1844 107.837 114.0377 109.1342 108.464 109.5048 109.0252 106.3915 114.3358 109.4971 108.4995 109.828 109.2954 104.9562 111.116 110.8695 109.5445 109.8634 109.9199 105.3711 111.1773 111.0648 110.0267 109.9302 109.7969 104.6489 121.0593 111.1549 127.6983 119.3426 123.6622 116.8461 111.4346 110.0772 109.898 109.6303 109.6486 106.0061 111.3934 109.8891 110.2302 109.5313 109.6938 105.9559 111.5799 111.2785 111.5992 107.5157 107.147 107.4886 111.7781 111.2818 111.5024 107.5188 107.1377 107.382 103.6435 107.6003 107.5629 113.8424 113.6995 109.939 111.1801 111.2595 111.5673 107.9251 108.0787 106.6263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 10 36 36 37 37 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 1 1 1 38 38 38 39 39 39 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 10 10 16 16 16 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 5 17 38 39 3 5 3 5 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 1 2 1 2 1 2 3 4 3 4 3 4 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 40 41 42 40 41 42 40 41 42 -3.8074 179.3427 -177.9892 61.1211 -57.2815 -5.7396 178.5367 -173.3288 10.9474 173.2995 50.499 -65.0166 -68.6674 168.5321 53.0165 50.1649 -72.6356 171.8488 -172.319 -48.6046 65.422 66.0466 -170.239 -56.2124 -52.4215 71.2929 -174.6805 -0.3561 -176.9453 118.8733 -57.716 -119.2184 64.1923 -98.2539 77.2671 141.3463 -43.1327 23.5227 -160.9563 179.1686 -58.3486 57.5237 -58.2333 64.2495 -179.8782 57.7952 -179.7221 -63.8498 -178.4708 58.7802 -56.6136 57.9926 -64.7564 179.8498 -56.6472 -179.3962 65.2101 179.4326 57.5787 -58.8136 56.3697 -65.4842 178.1236 -59.1418 179.0043 62.612 -179.724 58.704 -57.7116 -56.3237 -177.8957 65.6887 58.2852 -63.2868 -179.7025 59.7271 179.8176 -60.1131 -178.1606 -58.0701 61.9992 -62.1712 57.9194 177.9886 60.5902 -179.1778 -59.3073 -177.63 -57.3981 62.4725 -61.7319 58.5 178.3706 178.2576 57.9311 -61.0109 -65.1617 174.5118 55.5698 61.7919 -58.5346 -177.4766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 252 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10557 LenP2D= 33491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.23D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00173 0.00281 0.00303 0.00313 0.00406 0.00408 0.00433 0.00572 0.00601 0.00714 0.00868 0.01555 0.01769 0.02035 0.03342 0.03476 0.03516 0.03529 0.03573 0.03576 0.03940 0.04416 0.04674 0.04708 0.04784 0.04818 0.04820 0.04886 0.05406 0.05473 0.05478 0.05513 0.05556 0.05570 0.05621 0.05787 0.05825 0.06094 0.07596 0.08161 0.08258 0.08343 0.08352 0.08972 0.09180 0.11123 0.11950 0.12128 0.12180 0.12211 0.12672 0.12882 0.13513 0.15453 0.15965 0.15969 0.15979 0.15992 0.16000 0.16000 0.16001 0.16007 0.16030 0.16069 0.16618 0.18691 0.21098 0.21673 0.21891 0.21897 0.21965 0.22547 0.23195 0.24654 0.25110 0.25843 0.26046 0.27801 0.28083 0.28674 0.28983 0.29019 0.29132 0.29355 0.29708 0.30399 0.31020 0.31860 0.32335 0.32479 0.32677 0.32693 0.32800 0.32833 0.32840 0.32885 0.32905 0.32930 0.33041 0.33212 0.33358 0.33715 0.33847 0.33927 0.34021 0.34084 0.34096 0.34117 0.34158 0.34193 0.34297 0.35203 0.37584 0.45369 0.46117 0.47276 0.47772 0.83619 0.98113 RFO step: Lambda=-6.51400391D-09. 1 2 0.00058048 0.00000020 0.00000016 0.00000004 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 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 2.64385 2.82767 2.36125 2.38765 2.62072 1.92728 1.92265 2.96724 2.97361 2.91306 2.93924 2.91766 2.09786 2.09141 2.92208 2.10120 2.09557 2.92215 2.09033 2.09031 2.92267 2.09355 2.08935 2.91742 2.09767 2.09715 2.91732 2.09668 2.09832 2.09068 2.08960 2.09026 2.09053 2.08900 2.08995 2.88202 2.08890 2.08757 2.08888 2.08522 2.08553 2.01716 2.05096 2.14806 2.08205 1.88070 1.97858 1.87312 1.85474 1.99683 1.88292 2.04182 1.86940 1.87470 1.90268 1.90020 1.86773 2.04931 1.88646 1.86716 1.91608 1.90165 1.83036 1.94697 1.92807 1.90917 1.91175 1.90704 1.85865 1.95228 1.92827 1.91749 1.90841 1.90967 1.84457 2.13425 1.95295 2.19192 2.11354 2.13640 2.02883 1.96606 1.90941 1.90840 1.91045 1.91093 1.85530 1.96511 1.90751 1.91361 1.91140 1.91004 1.85279 1.93528 1.94766 1.93692 1.88243 1.87579 1.88299 1.93774 1.94638 1.93618 1.88218 1.87589 1.88268 1.86431 1.89043 1.88750 1.96612 1.96788 1.88477 1.91543 1.93646 1.93796 1.89023 1.89047 1.89200 -0.02627 -3.07605 -3.11562 1.04545 -0.99303 -0.01470 -3.05779 -3.08584 0.15426 -3.13295 1.00981 -0.99154 -1.08554 3.05721 1.05587 0.99177 -1.14866 3.13318 -3.09598 -0.91805 1.04474 1.06107 -3.04419 -1.08140 -1.01464 1.16329 3.12608 -0.41356 2.82349 1.64895 -1.39718 -2.48524 0.75181 -1.49683 1.54484 2.70075 -0.54075 0.64101 -2.60050 3.13632 -1.01605 1.02444 -1.02371 1.10711 -3.13559 1.00812 3.13894 -1.10376 3.12956 0.99920 -1.02922 0.96650 -1.16386 3.09090 -1.02889 3.12394 1.09552 -3.13376 1.02042 -1.00488 1.00923 -1.11977 3.13811 -1.02064 3.13355 1.10825 3.13655 1.00833 -1.01581 -1.00493 -3.13315 1.12589 1.00765 -1.12056 3.13848 1.03807 3.13702 -1.04538 -3.11670 -1.01775 1.08303 -1.08938 1.00956 3.11035 1.04532 -3.13841 -1.03939 -3.11185 -1.01239 1.08663 -1.08752 1.01194 3.11096 -3.13559 1.05930 -1.04605 -1.06207 3.13282 1.02747 1.07666 -1.01164 -3.11699 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00030 -0.00034 -0.00033 -0.00035 -0.00032 -0.00032 -0.00034 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00010 -0.00012 -0.00011 -0.00009 -0.00011 -0.00010 -0.00009 -0.00011 -0.00009 -0.00014 -0.00014 -0.00013 -0.00013 -0.00013 -0.00012 -0.00014 -0.00014 -0.00014 -0.00013 -0.00013 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00011 -0.00010 -0.00004 -0.00003 -0.00004 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 0.00003 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00007 0.00008 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00006 -0.00004 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00005 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00001 0.00004 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 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 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00014 0.00034 0.00035 0.00036 0.00006 0.00000 0.00016 0.00010 -0.00021 -0.00020 -0.00017 -0.00027 -0.00025 -0.00023 -0.00028 -0.00026 -0.00024 0.00012 0.00012 0.00014 0.00016 0.00016 0.00018 0.00021 0.00021 0.00023 0.00033 0.00013 0.00031 0.00011 0.00029 0.00009 -0.00029 -0.00024 -0.00036 -0.00030 -0.00030 -0.00025 -0.00052 -0.00051 -0.00053 -0.00055 -0.00053 -0.00056 -0.00053 -0.00052 -0.00054 -0.00025 -0.00023 -0.00026 -0.00026 -0.00024 -0.00027 -0.00029 -0.00028 -0.00031 -0.00037 -0.00037 -0.00037 -0.00036 -0.00036 -0.00036 -0.00034 -0.00034 -0.00034 -0.00012 -0.00012 -0.00012 -0.00014 -0.00015 -0.00014 -0.00011 -0.00012 -0.00011 -0.00013 -0.00012 -0.00013 -0.00009 -0.00009 -0.00009 -0.00013 -0.00013 -0.00014 -0.00017 -0.00017 -0.00017 -0.00017 -0.00016 -0.00016 -0.00016 -0.00015 -0.00015 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00006 2.64379 2.82770 2.36128 2.38765 2.62074 1.92729 1.92266 2.96724 2.97354 2.91313 2.93930 2.91766 2.09787 2.09141 2.92208 2.10120 2.09556 2.92210 2.09033 2.09032 2.92266 2.09356 2.08935 2.91743 2.09768 2.09716 2.91732 2.09668 2.09832 2.09069 2.08961 2.09027 2.09054 2.08900 2.08996 2.88203 2.08891 2.08756 2.08888 2.08523 2.08553 2.01715 2.05098 2.14804 2.08205 1.88072 1.97856 1.87318 1.85470 1.99685 1.88289 2.04181 1.86939 1.87468 1.90268 1.90024 1.86772 2.04927 1.88649 1.86714 1.91608 1.90168 1.83038 1.94698 1.92804 1.90919 1.91177 1.90703 1.85863 1.95227 1.92826 1.91750 1.90842 1.90966 1.84460 2.13428 1.95295 2.19190 2.11351 2.13644 2.02882 1.96606 1.90946 1.90840 1.91042 1.91092 1.85528 1.96510 1.90751 1.91360 1.91141 1.91005 1.85279 1.93530 1.94765 1.93691 1.88242 1.87579 1.88300 1.93774 1.94638 1.93618 1.88218 1.87588 1.88268 1.86431 1.89042 1.88751 1.96611 1.96789 1.88477 1.91542 1.93645 1.93796 1.89025 1.89048 1.89200 -0.02623 -3.07619 -3.11528 1.04581 -0.99267 -0.01465 -3.05779 -3.08568 0.15436 -3.13316 1.00961 -0.99171 -1.08581 3.05696 1.05564 0.99150 -1.14892 3.13295 -3.09586 -0.91794 1.04488 1.06122 -3.04403 -1.08122 -1.01443 1.16350 3.12631 -0.41323 2.82362 1.64925 -1.39707 -2.48495 0.75191 -1.49712 1.54461 2.70040 -0.54106 0.64071 -2.60074 3.13580 -1.01656 1.02390 -1.02425 1.10658 -3.13615 1.00759 3.13842 -1.10431 3.12932 0.99897 -1.02948 0.96624 -1.16410 3.09063 -1.02918 3.12366 1.09521 -3.13414 1.02005 -1.00525 1.00887 -1.12013 3.13776 -1.02098 3.13321 1.10791 3.13644 1.00821 -1.01593 -1.00507 -3.13330 1.12575 1.00755 -1.12068 3.13837 1.03794 3.13689 -1.04551 -3.11679 -1.01784 1.08294 -1.08952 1.00943 3.11021 1.04515 -3.13858 -1.03955 -3.11201 -1.01256 1.08647 -1.08767 1.01178 3.11081 -3.13563 1.05926 -1.04609 -1.06213 3.13276 1.02741 1.07659 -1.01171 -3.11705 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.002694 0.000580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.471798e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 16 10 11 11 36 37 6 7 10 11 8 18 19 9 20 21 12 22 23 13 24 25 14 26 27 15 28 29 30 31 32 33 34 35 17 38 39 40 41 42 1.3991 1.4963 1.2495 1.2635 1.3868 1.0199 1.0174 1.5702 1.5736 1.5415 1.5554 1.544 1.1101 1.1067 1.5463 1.1119 1.1089 1.5463 1.1062 1.1061 1.5466 1.1079 1.1056 1.5438 1.11 1.1098 1.5438 1.1095 1.1104 1.1063 1.1058 1.1061 1.1063 1.1054 1.106 1.5251 1.1054 1.1047 1.1054 1.1035 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 10 11 11 36 6 6 6 7 7 10 5 5 5 8 8 18 5 5 5 9 9 20 6 6 6 12 12 22 7 7 7 13 13 24 1 1 2 3 3 4 8 8 8 14 14 26 9 9 9 15 15 28 12 12 12 30 30 31 13 13 13 33 33 34 1 1 1 17 17 38 16 16 16 40 40 41 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 36 37 37 7 10 11 10 11 11 8 18 19 18 19 19 9 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 2 5 5 4 5 5 14 26 27 26 27 27 15 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 38 39 38 39 39 40 41 42 41 42 42 115.5747 117.5113 123.0747 119.2928 107.7564 113.3644 107.3221 106.2686 114.4098 107.8833 116.9876 107.1088 107.4123 109.0156 108.8732 107.0129 117.4169 108.0861 106.9806 109.7833 108.9568 104.8719 111.5533 110.4702 109.3873 109.5352 109.2653 106.4927 111.8576 110.4818 109.8643 109.344 109.4159 105.6861 122.2836 111.8956 125.5877 121.0969 122.4068 116.2433 112.6467 109.4013 109.343 109.4609 109.488 106.3011 112.5925 109.2922 109.6416 109.515 109.4372 106.1572 110.8834 111.5926 110.9773 107.8551 107.4746 107.8876 111.0244 111.5196 110.935 107.841 107.4805 107.8694 106.817 108.3139 108.1459 112.6501 112.7514 107.9896 109.7458 110.9512 111.0372 108.3024 108.3158 108.4034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 10 36 36 37 37 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 1 1 1 38 38 38 39 39 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 10 10 16 16 16 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 5 17 38 39 3 5 3 5 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 1 2 1 2 1 2 3 4 3 4 3 4 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 40 41 42 40 41 42 40 41 -1.5051 -176.2445 -178.5117 59.9 -56.8965 -0.8425 -175.1984 -176.8055 8.8386 -179.5046 57.8578 -56.8108 -62.1971 175.1653 60.4967 56.8244 -65.8132 179.5182 -177.3865 -52.6005 59.8591 60.7947 -174.4193 -61.9597 -58.1345 66.6515 179.1112 -23.6954 161.7741 94.4778 -80.0527 -142.3937 43.0757 -85.7622 88.513 154.7419 -30.9829 36.7274 -148.9974 179.6981 -58.2151 58.6959 -58.654 63.4327 -179.6562 57.7612 179.8479 -63.241 179.3107 57.2502 -58.97 55.3763 -66.6842 177.0957 -58.9509 178.9886 62.7684 -179.5515 58.4656 -57.5753 57.8245 -64.1583 179.8007 -58.4782 179.539 63.498 179.7112 57.7733 -58.2015 -57.5784 -179.5163 64.5089 57.7343 -64.2036 179.8216 59.477 179.7378 -59.896 -178.5738 -58.313 62.0532 -62.4172 57.8437 178.2099 59.8926 -179.8175 -59.5525 -178.2957 -58.0059 62.2592 -62.3101 57.9797 178.2448 -179.656 60.6934 -59.9344 -60.8519 179.4975 58.8697 61.6879 -57.9628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:14,15,17,12,13,16,8,9,6,7,11,10,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:42OO1O1NCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s5;s3s4s5;s8;s9;s12;s13;s1;s16;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.247065 0.000000 3.600402 3.132605 0.000000 4.724049 4.286035 2.256083 0.000000 2.399565 2.469065 2.439233 2.504177 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13236 0.85928 0.94983 0.88644 1.18953 1.02648 1.22373 0.35992 0.19857 0.43385 1.13244 0.85920 0.97150 0.84237 1.10995 1.26180 1.04401 0.29913 0.38948 0.30091 1.13242 0.85923 0.96934 0.83977 1.03183 1.30500 1.07980 0.33853 0.43538 0.21685 1.15912 0.83125 0.82534 0.72946 1.15920 0.97003 1.02043 0.50429 0.19330 0.23457 1.17429 0.81376 0.72140 0.58511 0.89801 0.84448 0.87355 -0.04235 0.02823 -0.05781 1.17430 0.81405 0.72249 0.66295 0.85748 0.92855 0.87288 0.03681 0.20909 0.15757 1.17429 0.81408 0.71985 0.67125 0.86231 0.91653 0.88100 0.04370 0.27264 0.15628 1.17425 0.81416 0.72099 0.63828 0.85068 0.93666 0.88509 0.02703 0.19925 0.12686 1.17425 0.81418 0.71905 0.63606 0.85038 0.93805 0.88713 0.02553 0.20945 0.11490 1.17454 0.81374 0.80220 0.25146 0.79551 0.88934 0.78931 0.09548 0.08523 0.13347 1.17453 0.81391 0.78998 0.26705 0.74967 0.86116 0.87888 0.15136 0.09169 0.08366 1.17428 0.81425 0.72357 0.60740 0.86364 0.91469 0.88327 0.04317 0.19852 0.14580 1.17428 0.81426 0.72337 0.60558 0.86483 0.91348 0.88319 0.04529 0.19057 0.14255 1.17423 0.81433 0.72644 0.67400 0.88641 0.92258 0.90960 0.16255 0.24027 0.20511 1.17422 0.81433 0.72614 0.67526 0.88858 0.92391 0.90697 0.16677 0.24023 0.19862 1.17442 0.81421 0.75228 0.59373 0.94903 0.70493 0.93359 0.10294 0.04337 0.15474 1.17419 0.81433 0.72706 0.67722 0.88635 0.92316 0.92336 0.15024 0.20182 0.20617 0.51454 0.29088 0.50985 0.27373 0.51618 0.29003 0.51178 0.26226 0.51489 0.26812 0.50924 0.25262 0.51509 0.28584 0.50489 0.23397 0.51570 0.29408 0.51521 0.28761 0.51485 0.28735 0.51620 0.29904 0.51494 0.27150 0.51611 0.26764 0.51475 0.26778 0.51514 0.27150 0.51587 0.26683 0.51392 0.26378 0.49351 0.17906 0.50233 0.18372 0.51434 0.26118 0.51232 0.25221 0.51109 0.27426 0.51021 0.25871 0.51120 0.26143 -0.0457 -0.8257 3.6006 3.6943 -108.0145 -87.2800 -113.1887 7.2812 -2.4547 -0.9105 -5.1867 15.5477 -10.3610 7.2812 -2.4547 -0.9105 14.6060 -26.2522 -15.4342 6.9490 -4.7166 -7.1048 4.8345 -4.8217 -21.3419 -8.2046 -4642.2176 -1683.2336 -745.6652 -313.0726 -54.9104 -234.9091 80.9782 -40.4961 58.5770 -1081.4238 -880.5500 -424.9113 25.2736 -28.0066 -89.5839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:14,15,17,12,13,16,8,9,6,7,11,10,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:42OO1O1NCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s5;s3s4s5;s8;s9;s12;s13;s1;s16;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320798 0.000000 3.928748 3.010298 0.000000 4.869703 4.072847 2.308616 0.000000 2.437666 2.485848 2.474271 2.500022 0.000000 2.747804 3.775290 3.230894 3.262907 1.570193 0.000000 3.247087 3.182045 3.777097 2.913858 1.573566 2.539422 0.000000 3.160029 4.287652 3.186578 3.977994 2.655113 1.543961 3.978536 0.000000 4.077149 3.168736 4.246571 3.317828 2.666070 3.982879 1.546296 5.300402 0.000000 1.399068 1.249518 2.846645 3.715882 1.541523 2.600312 2.492282 3.222754 3.078318 0.000000 3.657451 2.927187 1.263489 1.386827 1.555379 2.517744 2.630251 3.055541 3.226868 2.503604 0.000000 4.275210 5.758060 4.644696 5.173218 4.003641 2.555215 5.083960 1.546334 6.536492 4.628405 4.471959 0.000000 5.267502 4.597076 5.738432 4.464411 4.015577 5.089654 2.561984 6.538548 1.546609 4.481440 4.646594 7.612193 0.000000 5.229662 6.638082 5.299997 6.222174 5.224865 3.939191 6.472724 2.571576 7.854904 5.635091 5.454926 1.543833 9.028382 0.000000 6.361143 5.266991 6.591868 5.398913 5.235359 6.477176 3.944031 7.854747 2.570950 5.478418 5.638498 9.026651 1.543780 10.392992 0.000000 1.496336 2.728396 4.932923 6.148717 3.818922 4.230229 4.500699 4.427019 5.012181 2.450278 4.881618 5.449626 6.125659 6.168688 7.002461 0.000000 2.425990 4.220233 6.118230 7.287301 4.850193 4.826221 5.478525 4.861504 6.196622 3.723803 6.040522 5.497478 7.161688 6.093496 8.141706 1.525100 0.000000 3.812954 4.618275 3.642472 3.015113 2.173370 1.110141 2.707079 2.175584 4.163152 3.522954 2.758369 2.778299 5.085338 4.220363 6.518204 5.306011 5.878087 0.000000 2.493024 4.064064 4.198308 4.211101 2.174946 1.106725 2.701636 2.171204 4.187172 2.821267 3.470815 2.767542 5.104930 4.207118 6.549006 3.905494 4.241905 1.782192 0.000000 4.144126 4.202586 4.164948 2.737720 2.190615 2.679916 1.111906 4.161256 2.188888 3.456249 2.915140 5.062872 2.773209 6.512614 4.222913 5.491630 6.355979 2.372780 2.928239 0.000000 2.976627 3.511412 4.600340 3.974031 2.173719 2.723058 1.108925 4.182889 2.175964 2.695284 3.547878 5.109553 2.787377 6.542451 4.223613 4.141251 4.901790 3.023955 2.414381 1.760394 0.000000 3.866774 4.453202 2.574069 3.535950 2.914020 2.191332 4.332512 1.106153 5.503777 3.587645 2.708881 2.181432 6.822248 2.799704 8.048749 5.084233 5.699431 2.541304 3.095110 4.442005 4.781614 0.000000 2.573229 3.869002 3.309071 4.583060 2.900547 2.177435 4.310854 1.106145 5.503740 2.893801 3.419244 2.177940 6.817004 2.800624 8.054187 3.602555 3.999362 3.089731 2.520018 4.742340 4.404302 1.772528 0.000000 4.679876 3.367478 3.845951 2.724444 2.920177 4.319479 2.194817 5.496709 1.107856 3.464665 2.901703 6.807657 2.180470 8.043572 2.794622 5.633808 6.922960 4.397025 4.770444 2.578689 3.101106 5.476517 5.762610 0.000000 3.699826 2.513997 4.355337 3.986726 2.922184 4.342790 2.185250 5.518563 1.105637 2.739669 3.567972 6.837366 2.179751 8.068888 2.796103 4.348831 5.624170 4.769160 4.459227 3.103457 2.528183 5.769011 5.499759 1.764119 0.000000 5.022645 6.338693 4.940417 5.018169 4.272042 2.783395 5.162615 2.182593 6.640329 5.198972 4.609830 1.110040 7.600427 2.181170 9.047186 6.317555 6.437579 2.544145 3.095604 4.900047 5.268063 2.540170 3.093806 6.850552 7.108449 0.000000 4.107065 5.938550 5.356664 5.804564 4.262759 2.775245 5.146714 2.181635 6.641278 4.743675 5.058827 1.109765 7.598294 2.181317 9.053638 5.194790 4.990448 3.098019 2.525211 5.178241 4.931124 3.095503 2.530670 7.081791 6.891129 1.776319 0.000000 5.104170 4.837548 6.307336 5.210429 4.279782 5.171216 2.783490 6.653464 2.181030 4.597951 5.215452 7.614649 1.109513 9.064896 2.181430 5.870723 6.732199 5.244736 4.945971 3.075894 2.548228 7.105099 6.868304 3.094774 2.536780 7.655278 7.439096 0.000000 5.860641 5.339211 5.970010 4.319761 4.281531 5.152938 2.792720 6.637381 2.186197 5.070174 4.786122 7.588762 1.110381 9.043770 2.181072 6.885781 7.858124 4.907122 5.230264 2.541567 3.120437 6.871175 7.084513 2.544584 3.097434 7.415223 7.617302 1.774718 0.000000 4.932837 6.412790 5.408117 6.657913 5.390150 4.261287 6.717553 2.833003 8.030181 5.490983 5.701527 2.196611 9.267779 1.106339 10.581174 5.638921 5.457180 4.786118 4.428991 6.931602 6.720603 3.154046 2.609656 8.264094 8.093432 3.107075 2.547625 9.258718 9.411176 0.000000 6.116158 7.666377 6.361683 7.119229 6.151697 4.755126 7.288344 3.537140 8.729600 6.616767 6.445609 2.205132 9.816154 1.105770 11.230528 7.029344 6.780160 4.905375 4.889356 7.239452 7.279832 3.819089 3.816107 8.961176 8.989582 2.531237 2.528565 9.794632 9.769301 1.787987 0.000000 5.724514 6.791549 5.000061 5.985936 5.401553 4.269604 6.733059 2.837635 8.033162 5.894898 5.310297 2.197633 9.272725 1.106116 10.579207 6.695434 6.813707 4.448405 4.780735 6.728131 6.975337 2.613929 3.165251 8.070128 8.284136 2.546248 3.107650 9.436819 9.250478 1.783933 1.788177 0.000000 6.801313 5.432678 6.382588 5.089922 5.406929 6.722805 4.272906 8.024401 2.837494 5.745500 5.498232 9.257564 2.198292 10.570901 1.106261 7.498309 8.742711 6.699297 6.967453 4.463252 4.794974 8.066997 8.271475 2.608099 3.156916 9.232239 9.412667 3.108197 2.548476 10.796365 11.444255 10.642621 0.000000 7.246149 6.313150 7.633301 6.299827 6.162021 7.292752 4.760389 8.729875 3.535901 6.459970 6.628301 9.814891 2.203925 11.230775 1.105450 7.874425 8.919376 7.254360 7.281000 4.900084 4.909545 8.969911 8.971162 3.813513 3.813229 9.776854 9.780462 2.528561 2.527621 11.455430 12.018218 11.455585 1.787506 0.000000 6.158061 4.938412 6.701205 5.868600 5.405538 6.736708 4.266519 8.037753 2.833326 5.331450 5.877869 9.278730 2.196927 10.589018 1.105953 6.573637 7.741067 6.951342 6.755221 4.788810 4.441489 8.268263 8.086194 3.149881 2.606154 9.426846 9.268018 2.547384 3.107171 10.663076 11.465854 10.805842 1.783805 1.787580 0.000000 5.710994 4.736591 2.516804 1.019871 3.429265 4.108314 3.921163 4.575277 4.167069 4.522705 2.066421 5.722348 5.265917 6.604624 6.037726 6.932354 8.104566 3.816608 5.120125 3.709781 4.990585 3.919239 5.183586 3.400248 4.791848 5.515690 6.475745 6.096739 5.073981 7.070259 7.499485 6.203413 5.568881 6.931459 6.519129 0.000000 5.116888 4.477532 3.235971 1.017423 2.690457 3.388648 2.546281 4.403047 2.935018 4.037901 2.120963 5.466149 3.807770 6.672976 4.826108 6.445161 7.527036 2.942099 4.178114 2.070415 3.589770 4.149925 5.083211 2.437982 3.822081 5.196932 5.971212 4.561441 3.479863 7.172480 7.492481 6.542722 4.570078 5.625772 5.443013 1.758029 0.000000 2.121418 2.677931 5.371586 6.371067 4.115351 4.796772 4.466035 5.254333 4.674604 2.712281 5.202490 6.343075 5.643687 7.176827 6.354945 1.105401 2.201429 5.802239 4.443869 5.529583 4.057966 5.876724 4.539825 5.365287 3.854371 7.128727 6.069487 5.335135 6.520719 6.704762 8.040006 7.684544 6.915759 7.188071 5.805390 7.180381 6.573205 0.000000 2.118720 2.653532 4.664673 6.234238 4.139554 4.638804 5.058400 4.566420 5.470908 2.687439 4.892484 5.684091 6.726118 6.192213 7.501674 1.104693 2.202132 5.732664 4.539091 6.052680 4.904054 5.034621 3.626324 5.912283 4.762998 6.604930 5.599189 6.615886 7.494937 5.567276 7.121431 6.586285 7.870209 8.446867 7.034099 6.897013 6.687189 1.787885 0.000000 3.398544 4.858394 6.951620 8.236261 5.834707 5.909081 6.428377 5.890102 6.996700 4.583423 6.962644 6.516363 7.923027 6.986595 8.776194 2.164929 1.105388 6.970559 5.344016 7.355385 5.846837 6.677185 4.965097 7.718516 6.307726 7.489324 6.007451 7.463037 8.697430 6.250648 7.648694 7.694100 9.397028 9.537446 8.261711 9.027364 8.502227 2.547808 2.554234 0.000000 2.683873 4.641515 6.020337 7.319904 4.959840 4.652885 5.808844 4.371834 6.711203 4.000173 6.048834 4.818474 7.767111 5.217924 8.846321 2.178768 1.103451 5.697835 4.127361 6.584896 5.310117 5.217370 3.449225 7.360972 6.252861 5.832784 4.318329 7.399946 8.364866 4.496795 5.858498 5.974080 9.385243 9.654566 8.531940 8.086039 7.632150 3.115405 2.548301 1.790408 0.000000 2.678894 4.653752 6.577962 7.428527 4.930724 4.798533 5.291253 5.075895 6.072705 4.011421 6.294938 5.568841 6.843747 6.345717 7.892114 2.179972 1.103613 5.755226 4.008546 6.096421 4.529347 6.025189 4.391355 6.923061 5.587202 6.407210 4.899688 6.273297 7.495516 5.838604 6.935935 7.158030 8.595626 8.569367 7.547708 8.321430 7.523169 2.554100 3.116459 1.790691 1.790107 0.000000 0.5070528 0.2777670 0.2197438 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= 214 214 214 214 214 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 10500 LenP2D= 33129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.43D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -789.269308456680 -789.244416290110 0.024892166570 -789.610533670032 -0.366117379922 -789.511799016137 0.098734653895 -789.737318896207 -0.225519880069 -789.788436203138 -0.051117306932 -789.788864773025 -0.000428569887 -789.789457373234 -0.000592600209 -789.789474363296 -0.000016990062 -789.789618970441 -0.000144607146 -789.789619109981 -0.000000139539 -789.789619576532 -0.000000466551 -789.789619605571 -0.000000029039 -789.789619651610 -0.000000046039 -789.789619653856 -0.000000002246 -789.789619653900 -0.000000000044 -789.789619653930 -0.000000000030 -789.789619654 17 7.866217296049e+02 -4.522777972321e+03 1.606291564828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 402653184 MDV= 106986506 LenX= 106986506 LenY= 106937665 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79887850e-02 -3.24862536e-01 1.41658478e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 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 1 1 1 1 1 0.010972962 0.002102925 0.009215050 -0.048749289 0.015113456 -0.041059098 0.023655421 0.021166655 -0.060831572 -0.001190023 0.006364972 0.004125078 -0.001997305 -0.002226834 0.005782185 0.004075984 0.003853796 0.001005911 -0.004581422 0.000834158 -0.000649242 0.003329620 0.001928210 -0.001595135 -0.005708614 0.006936554 -0.001731715 0.036052766 -0.020832120 0.029780832 -0.021252298 -0.024469173 0.044504571 -0.000552822 0.000141520 0.000141278 0.000278259 -0.000005102 0.000375134 0.005166858 -0.000550138 0.001751527 -0.005789404 0.000411516 0.001184923 0.000977962 -0.000488550 0.000670555 0.006066855 0.006306669 0.000847511 -0.000865988 -0.002207760 -0.001163715 -0.000235775 -0.001962190 -0.001782940 0.001039980 -0.002100941 0.000651024 0.000451959 -0.000493164 -0.000834624 0.000444387 -0.001938665 0.002193125 0.000486622 -0.004435228 0.004451852 0.000530801 -0.002829225 0.001027010 0.000277379 -0.004499692 0.005266608 -0.000569046 -0.001679944 0.000547918 -0.000794836 0.001241628 0.000247186 0.000754999 0.001021474 0.000134188 0.000498544 -0.001998351 0.001093083 -0.000123276 0.005796205 -0.003243476 0.006116669 -0.000353815 0.004027080 -0.000438876 -0.005150002 -0.003766297 0.001109462 -0.005588839 -0.003775425 -0.006078670 -0.000885790 0.003562644 0.000198534 0.005006122 -0.002929704 0.004044401 -0.003249345 -0.008995475 -0.005294548 -0.001245552 0.014174836 -0.000292393 0.003650152 -0.002603616 -0.001162002 0.003464814 -0.000376711 0.000190777 0.005401200 -0.002145383 0.001476277 -0.002029526 -0.002945050 -0.002520888 0.000477918 0.003668072 0.060831572 0.011308163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.803068411193 -789.803112106773 -0.000043695581 -789.803111939208 0.000000167565 -789.803112220571 -0.000000281363 -789.803112395822 -0.000000175251 -789.803112402438 -0.000000006617 -789.803112402649 -0.000000000211 -789.803112402642 0.000000000007 -789.803112402627 0.000000000015 -789.803112403 9 7.857913671139e+02 -4.475057430029e+03 1.582951710165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 402653184 MDV= 106986506 LenX= 106986506 LenY= 106937665 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.801109 -18.753262 -18.728585 -14.021799 -10.021823 -10.002992 -9.954428 -9.939010 -9.912882 -9.898523 -9.896081 -9.895283 -9.890910 -9.884191 -9.882468 -9.876845 -9.874214 -1.002629 -0.944207 -0.923433 -0.827140 -0.757174 -0.717228 -0.702984 -0.692217 -0.650900 -0.622024 -0.587030 -0.569676 -0.555632 -0.538516 -0.521600 -0.509494 -0.507103 -0.488738 -0.443031 -0.431487 -0.418518 -0.412886 -0.408431 -0.394965 -0.388552 -0.375824 -0.370687 -0.363523 -0.361681 -0.353278 -0.350276 -0.346542 -0.337492 -0.332678 -0.326238 -0.318128 -0.311600 -0.308579 -0.302676 -0.298738 -0.295449 -0.290687 -0.282491 -0.279373 -0.270194 -0.264818 -0.250236 -0.226839 -0.217387 -0.197695 -0.042969 -0.023947 0.038928 0.056912 0.083101 0.084181 0.090602 0.097229 0.101589 0.104910 0.111516 0.118450 0.127941 0.130503 0.141524 0.144160 0.147932 0.154826 0.158504 0.162993 0.166628 0.168514 0.170870 0.173952 0.177345 0.179030 0.180815 0.184283 0.187484 0.191528 0.195099 0.201750 0.204791 0.212366 0.219054 0.222895 0.227877 0.229711 0.241238 0.251141 0.259563 0.264571 0.272120 0.276285 0.278198 0.279666 0.283070 0.284858 0.300960 0.308805 0.311737 0.312011 0.323769 0.330365 0.336913 0.349785 0.353599 0.363224 0.375236 0.387836 0.397957 0.402345 0.409343 0.422386 0.426793 0.432198 0.451999 0.456868 0.469654 0.483014 0.486378 0.492735 0.501906 0.508686 0.521943 0.536662 0.538434 0.563112 0.573292 0.584053 0.605616 0.627953 0.637384 0.685651 0.747734 0.771613 0.784537 0.792989 0.807023 0.822235 0.828246 0.852065 0.855865 0.864148 0.878840 0.903735 0.922279 0.936200 0.936708 0.956767 0.964999 0.978264 0.983723 1.008461 1.018231 1.023133 1.039450 1.044955 1.060615 1.065053 1.072157 1.084134 1.087191 1.091735 1.097460 1.108991 1.111974 1.141677 1.145748 1.170428 1.185745 1.193416 1.218866 1.231507 1.233384 1.249775 1.272012 1.297039 1.333997 1.381219 1.417161 1.514017 1.572424 1.733730 1.780766 1.824831 22.419464 22.492564 22.507641 22.531995 22.557734 22.613253 22.617927 22.632606 22.656813 22.677645 22.684072 22.696561 22.714161 31.465361 41.524432 41.589880 41.604546 29.115399 29.116256 29.116907 22.045563 15.955722 15.957412 15.959674 15.956763 15.957039 15.956925 15.956582 15.958876 15.957385 15.958854 15.957614 15.957310 15.957656 2.476711 2.484613 2.817929 2.122161 1.430620 1.343477 1.464693 1.431266 1.390964 1.491578 1.586488 1.500716 1.439099 1.575442 1.259916 1.431349 1.281444 1.566958 1.286002 1.136718 0.905391 1.606180 1.193570 1.353133 1.550343 1.126066 1.396981 1.272442 1.126316 1.439671 1.409045 1.410095 1.460303 1.385704 1.366905 1.331641 1.285726 1.380319 1.344202 1.261536 1.600295 1.381360 1.068145 1.280595 1.096384 1.513013 2.207247 2.044342 2.395643 2.343006 2.288848 2.144545 1.389126 2.012383 1.148330 1.096818 1.151574 1.132042 1.186667 1.239033 1.138719 1.239339 1.144239 1.229234 1.242343 1.310439 1.128409 1.245620 1.200969 1.213107 1.164476 1.355380 1.178926 1.301988 1.228138 1.190933 1.354929 1.189712 1.044242 1.231085 1.486938 1.223741 1.319373 1.345884 1.385774 1.411063 1.347350 1.577398 1.535244 1.610938 1.460000 1.356750 1.307345 1.383551 1.723373 1.384956 1.439590 1.562770 1.377893 1.795014 1.723014 1.644647 1.434884 1.452800 1.590988 1.409791 1.685859 1.775938 2.302775 1.717541 2.007354 1.985550 2.334277 2.376488 1.767546 2.424437 1.911667 2.398950 2.370569 2.628311 2.421614 2.424562 2.676010 2.000871 2.192720 2.166348 2.202247 2.004521 2.137792 2.302789 2.028559 1.990281 2.035803 2.343909 2.485517 2.357895 2.355350 2.484847 2.491589 2.790251 2.641347 2.712177 2.910526 3.029254 3.091558 2.915675 3.120084 2.941875 3.030689 3.004459 3.101898 2.923505 3.086126 2.919948 2.680981 2.821848 2.482911 2.717044 2.646734 2.846703 2.691508 2.600884 2.605314 2.598317 2.691885 2.746309 2.780049 2.665066 2.787492 2.554619 2.690871 2.581662 2.789507 2.688497 2.722168 2.892085 2.787338 2.974934 2.846794 3.185463 3.084291 3.230516 3.155653 5.069700 5.253092 5.413740 57.405127 57.405683 57.398355 57.410830 57.414778 57.406109 57.382603 57.400279 57.391717 57.390889 57.387705 57.384062 57.381416 80.073633 105.848409 105.839026 105.839635 7.857913671139D+02 PT5977.800S 2018-04-17T17:42:09.000+02:00 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 40 41 42 O O O 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 H H H H H -0.259994 -0.210790 -0.208160 -0.626976 0.161338 -0.436159 -0.511928 -0.373249 -0.368972 0.169725 0.138132 -0.368583 -0.357411 -0.715515 -0.715024 -0.223228 -0.683901 0.194575 0.216422 0.193792 0.225954 0.216996 0.238135 0.199062 0.261139 0.190221 0.197180 0.197795 0.184758 0.213558 0.216243 0.217469 0.213361 0.217301 0.222305 0.327428 0.313946 0.224485 0.235470 0.214645 0.231086 0.227369 0.00000 -10.00299 -9.95443 -9.93901 -9.91288 -9.89852 -9.89608 -9.89528 -9.89091 -9.88419 -9.88247 -9.87685 -9.87421 -1.00263 -0.94421 -0.92343 -0.82714 -0.75717 -0.71723 -0.70298 -0.69222 -0.65090 -0.62202 -0.58703 -0.56968 -0.55563 -0.53852 -0.52160 -0.50949 -0.50710 -0.48874 -0.44303 -0.43149 -0.41852 -0.41289 -0.40843 -0.39496 -0.38855 -0.37582 -0.37069 -0.36352 -0.36168 -0.35328 -0.35028 -0.34654 -0.33749 -0.33268 -0.32624 -0.31813 -0.31160 -0.30858 -0.30268 -0.29874 -0.29545 -0.29069 -0.28249 -0.27937 -0.27019 -0.26482 -0.25024 -0.22684 -0.21739 -0.19769 -0.04297 -0.02395 0.03893 0.05691 0.08310 0.08418 0.09060 0.09723 0.10159 0.10491 0.11152 0.11845 0.12794 0.13050 0.14152 0.14416 0.14793 0.15483 0.15850 0.16299 0.16663 0.16851 0.17087 0.17395 0.17734 0.17903 0.18081 0.18428 0.18748 0.19153 0.19510 0.20175 0.20479 0.21237 0.21905 0.22289 0.22788 0.22971 0.24124 0.25114 0.25956 0.26457 0.27212 0.27628 0.27820 0.27967 0.28307 0.28486 0.30096 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13241 0.85924 0.95034 0.90747 1.22055 0.98848 1.20266 0.42283 0.17456 0.41878 1.13253 0.85912 0.97545 0.86385 1.04218 1.29257 1.04254 0.33676 0.42394 0.25575 1.13251 0.85916 0.97249 0.86304 1.03882 1.29205 1.04769 0.33636 0.44993 0.25542 1.15913 0.83126 0.82450 0.73675 1.11567 0.98213 1.04272 0.42700 0.21457 0.29080 1.17435 0.81377 0.72022 0.60944 0.88262 0.83955 0.86642 -0.02244 0.03604 -0.05541 1.17432 0.81407 0.72234 0.66378 0.85080 0.92961 0.86809 0.03040 0.17931 0.16384 1.17432 0.81407 0.71920 0.68084 0.85237 0.91989 0.87420 0.04023 0.24880 0.15937 1.17427 0.81419 0.72193 0.63527 0.84290 0.93496 0.88719 0.03550 0.21511 0.11877 1.17427 0.81420 0.72040 0.63515 0.84366 0.93364 0.88719 0.03236 0.22682 0.11036 1.17464 0.81377 0.80162 0.29956 0.75073 0.86268 0.81473 0.14246 0.07420 0.09109 1.17458 0.81396 0.78831 0.27835 0.76120 0.85563 0.84388 0.11961 0.11666 0.07980 1.17431 0.81427 0.72337 0.61261 0.85551 0.91378 0.87940 0.04113 0.19039 0.14847 1.17431 0.81428 0.72321 0.61159 0.85553 0.91372 0.87956 0.04046 0.18719 0.14477 1.17426 0.81435 0.72480 0.68573 0.87478 0.91756 0.90703 0.15634 0.23922 0.20904 1.17426 0.81436 0.72463 0.68669 0.87629 0.91913 0.90530 0.15802 0.23704 0.20377 1.17444 0.81422 0.75027 0.60055 0.96140 0.69885 0.91465 0.15105 0.02889 0.12756 1.17422 0.81436 0.72607 0.68265 0.91122 0.90086 0.90820 0.19460 0.17619 0.18727 0.51321 0.29733 0.51097 0.27405 0.51434 0.29700 0.51162 0.25905 0.51262 0.26326 0.51280 0.27184 0.51324 0.28337 0.51186 0.25221 0.51440 0.29657 0.51438 0.29213 0.51402 0.28961 0.51454 0.30064 0.51093 0.27758 0.51166 0.27592 0.51080 0.27380 0.51082 0.27749 0.51140 0.27300 0.51051 0.27228 0.48773 0.18022 0.49379 0.18428 0.51331 0.26356 0.51217 0.25122 0.50725 0.27997 0.50870 0.26057 0.50901 0.26498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O 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 H H H H H -0.277312 -0.224689 -0.247478 -0.624529 0.135452 -0.396547 -0.483294 -0.380083 -0.378064 0.174527 0.168018 -0.353242 -0.344628 -0.703122 -0.699468 -0.221868 -0.675651 0.189457 0.214983 0.188653 0.229328 0.224118 0.215368 0.203388 0.235939 0.189031 0.193488 0.196363 0.184820 0.211494 0.212423 0.215393 0.211682 0.215606 0.217207 0.332055 0.321930 0.223130 0.236611 0.212776 0.230723 0.226013 0.00000 -4.96991641e-01 -1.00301462e-01 1.69903862e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2632 -0.2549 4.3185 4.5067 -105.4263 -85.7082 -117.0814 7.0691 -1.3355 -2.8500 -2.6876 17.0304 -14.3428 7.0691 -1.3355 -2.8500 -4.8983 -6.6456 6.7091 -7.3719 -0.6913 -0.8216 -0.6666 3.2093 -17.7741 -8.9603 -4627.8083 -1765.5546 -844.5186 -160.9411 -58.7052 -89.6366 43.6185 -47.1900 24.7677 -1096.0433 -899.3253 -472.0502 6.9286 -19.4687 -34.2570 0 -789.8031124 6.32E-9 7.486E-6 -1.9981986,12.6616903,-10.6634917,5.2557044,-0.9929449,-2.1188765 C01 [X(C13H25N1O3)] -0.4969916 -0.1003015 1.6990386 @ -0.000003593 -0.000020785 0.000004094 -0.000009076 0.000006155 -0.000026543 -0.000007663 0.000001248 -0.000015239 0.000000011 -0.000001591 -0.000007688 -0.000010779 -0.000018947 0.000021772 0.000011046 0.000003395 -0.000001292 0.000013463 0.000006236 0.000000391 0.000003635 -0.000006148 0.000002075 -0.000001688 0.000002541 -0.000008234 0.000001812 0.000031029 0.000031227 0.000003222 0.000007784 0.000003518 -0.000014074 -0.000004548 -0.000011590 0.000000491 0.000002362 0.000001693 0.000001628 -0.000006447 -0.000005924 0.000002231 0.000005606 0.000003768 0.000005681 0.000002834 -0.000004602 0.000006967 0.000005549 0.000009674 -0.000003502 -0.000004963 -0.000003908 -0.000002302 -0.000003856 0.000000478 -0.000000746 -0.000000098 0.000000960 0.000004923 -0.000000926 -0.000002091 -0.000001900 -0.000000647 -0.000004569 0.000001153 -0.000001342 -0.000002787 -0.000000975 0.000000397 -0.000001331 -0.000001276 0.000006418 0.000005104 0.000001919 -0.000006276 -0.000004125 0.000002771 -0.000005239 0.000000374 0.000002688 0.000002310 0.000004980 0.000000456 0.000000388 0.000000784 0.000000328 -0.000003189 -0.000005463 0.000001081 -0.000006842 -0.000002962 -0.000001942 -0.000006777 -0.000007804 -0.000001508 0.000003994 -0.000001108 -0.000000614 0.000003309 0.000005693 -0.000000417 0.000008343 0.000003616 -0.000003332 -0.000003755 -0.000009661 -0.000010284 0.000003384 -0.000002828 0.000001061 0.000002957 0.000007956 -0.000001563 0.000004736 0.000004446 0.000003434 -0.000001606 0.000006080 0.000004375 -0.000004367 0.000003629 0.000002857 -0.000002625 0.000007437 218.1439999999999 AuxInfo=1/0/N:14,15,17,12,13,16,8,9,6,7,11,10,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:42OO1O1NCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s5;s3s4s5;s8;s9;s12;s13;s1;s16;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000296289 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:14,15,17,12,13,16,8,9,6,7,11,10,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:42OO1O1NCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s5;s3s4s5;s8;s9;s12;s13;s1;s16;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20448.inp" -scrdir="/scratch/" chk=000296289-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 000296289 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 16 16 16 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 0.000067 0.086010 0.026636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.410732e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1316.5112385266 220 508 220 67 67 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:14,15,17,12,13,16,8,9,6,7,11,10,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:42OO1O1NCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s5;s3s4s5;s8;s9;s12;s13;s1;s16;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320798 0.000000 3.928748 3.010298 0.000000 4.869703 4.072847 2.308616 0.000000 2.437666 2.485848 2.474272 2.500022 0.000000 2.747805 3.775290 3.230893 3.262907 1.570193 0.000000 3.247086 3.182046 3.777098 2.913858 1.573566 2.539423 0.000000 3.160029 4.287652 3.186578 3.977994 2.655112 1.543960 3.978536 0.000000 4.077149 3.168737 4.246571 3.317828 2.666071 3.982880 1.546297 5.300402 0.000000 1.399067 1.249519 2.846644 3.715882 1.541522 2.600311 2.492282 3.222753 3.078318 0.000000 3.657450 2.927187 1.263489 1.386827 1.555379 2.517743 2.630251 3.055542 3.226868 2.503604 0.000000 4.275210 5.758059 4.644695 5.173218 4.003640 2.555215 5.083959 1.546333 6.536492 4.628403 4.471958 0.000000 5.267502 4.597077 5.738432 4.464411 4.015577 5.089655 2.561984 6.538547 1.546609 4.481440 4.646593 7.612192 0.000000 5.229662 6.638081 5.299997 6.222175 5.224865 3.939190 6.472724 2.571577 7.854904 5.635091 5.454926 1.543833 9.028382 0.000000 6.361142 5.266991 6.591868 5.398913 5.235359 6.477176 3.944031 7.854746 2.570950 5.478418 5.638497 9.026650 1.543780 10.392992 0.000000 1.496337 2.728395 4.932923 6.148718 3.818922 4.230230 4.500699 4.427019 5.012181 2.450279 4.881618 5.449626 6.125659 6.168689 7.002461 0.000000 2.425990 4.220233 6.118230 7.287301 4.850193 4.826221 5.478525 4.861504 6.196622 3.723803 6.040522 5.497477 7.161688 6.093496 8.141706 1.525100 0.000000 3.812954 4.618274 3.642472 3.015113 2.173369 1.110141 2.707078 2.175584 4.163152 3.522953 2.758369 2.778299 5.085338 4.220363 6.518204 5.306012 5.878087 0.000000 2.493024 4.064064 4.198308 4.211101 2.174946 1.106726 2.701636 2.171204 4.187172 2.821267 3.470815 2.767542 5.104930 4.207118 6.549006 3.905494 4.241905 1.782192 0.000000 4.144126 4.202586 4.164947 2.737720 2.190614 2.679916 1.111906 4.161256 2.188888 3.456249 2.915139 5.062871 2.773210 6.512613 4.222913 5.491630 6.355979 2.372779 2.928238 0.000000 2.976627 3.511412 4.600340 3.974030 2.173719 2.723058 1.108925 4.182888 2.175965 2.695284 3.547878 5.109553 2.787376 6.542451 4.223613 4.141251 4.901790 3.023955 2.414381 1.760394 0.000000 3.866775 4.453203 2.574069 3.535950 2.914020 2.191331 4.332512 1.106154 5.503777 3.587645 2.708882 2.181431 6.822248 2.799704 8.048749 5.084234 5.699431 2.541304 3.095110 4.442004 4.781615 0.000000 2.573230 3.869002 3.309071 4.583060 2.900547 2.177434 4.310854 1.106145 5.503741 2.893802 3.419245 2.177939 6.817004 2.800623 8.054187 3.602556 3.999362 3.089730 2.520018 4.742340 4.404303 1.772528 0.000000 4.679876 3.367477 3.845951 2.724443 2.920177 4.319478 2.194817 5.496709 1.107856 3.464664 2.901702 6.807656 2.180471 8.043572 2.794622 5.633808 6.922959 4.397025 4.770444 2.578689 3.101106 5.476517 5.762610 0.000000 3.699826 2.513998 4.355337 3.986726 2.922184 4.342790 2.185250 5.518562 1.105637 2.739669 3.567972 6.837365 2.179751 8.068888 2.796103 4.348830 5.624170 4.769160 4.459227 3.103458 2.528183 5.769011 5.499759 1.764119 0.000000 5.022645 6.338693 4.940417 5.018169 4.272042 2.783395 5.162615 2.182593 6.640330 5.198971 4.609830 1.110040 7.600427 2.181170 9.047186 6.317555 6.437579 2.544145 3.095604 4.900047 5.268063 2.540169 3.093806 6.850552 7.108449 0.000000 4.107065 5.938550 5.356663 5.804564 4.262759 2.775245 5.146714 2.181634 6.641279 4.743675 5.058828 1.109765 7.598294 2.181316 9.053638 5.194791 4.990448 3.098019 2.525211 5.178240 4.931125 3.095503 2.530669 7.081791 6.891129 1.776318 0.000000 5.104170 4.837549 6.307336 5.210429 4.279782 5.171217 2.783490 6.653464 2.181031 4.597951 5.215452 7.614649 1.109514 9.064895 2.181431 5.870723 6.732199 5.244736 4.945970 3.075894 2.548228 7.105099 6.868304 3.094775 2.536780 7.655278 7.439096 0.000000 5.860640 5.339212 5.970010 4.319761 4.281531 5.152938 2.792720 6.637381 2.186197 5.070174 4.786122 7.588761 1.110381 9.043770 2.181071 6.885781 7.858124 4.907122 5.230265 2.541567 3.120438 6.871175 7.084513 2.544584 3.097434 7.415224 7.617302 1.774719 0.000000 4.932838 6.412790 5.408117 6.657913 5.390150 4.261286 6.717553 2.833003 8.030181 5.490983 5.701527 2.196611 9.267779 1.106339 10.581174 5.638921 5.457180 4.786118 4.428991 6.931602 6.720603 3.154045 2.609655 8.264094 8.093431 3.107075 2.547625 9.258718 9.411177 0.000000 6.116158 7.666377 6.361683 7.119229 6.151696 4.755125 7.288344 3.537140 8.729600 6.616767 6.445609 2.205132 9.816153 1.105770 11.230527 7.029345 6.780160 4.905375 4.889355 7.239452 7.279832 3.819089 3.816106 8.961176 8.989582 2.531236 2.528565 9.794632 9.769301 1.787988 0.000000 5.724515 6.791549 5.000060 5.985936 5.401553 4.269603 6.733059 2.837636 8.033162 5.894898 5.310298 2.197634 9.272725 1.106117 10.579207 6.695434 6.813707 4.448405 4.780735 6.728130 6.975337 2.613928 3.165251 8.070128 8.284136 2.546248 3.107650 9.436819 9.250478 1.783933 1.788177 0.000000 6.801312 5.432679 6.382588 5.089922 5.406930 6.722806 4.272907 8.024401 2.837494 5.745501 5.498232 9.257563 2.198292 10.570901 1.106261 7.498309 8.742711 6.699298 6.967454 4.463253 4.794974 8.066997 8.271475 2.608100 3.156917 9.232239 9.412667 3.108197 2.548476 10.796366 11.444255 10.642622 0.000000 7.246148 6.313151 7.633301 6.299827 6.162021 7.292752 4.760389 8.729875 3.535901 6.459971 6.628301 9.814891 2.203925 11.230776 1.105450 7.874426 8.919376 7.254360 7.281000 4.900084 4.909545 8.969912 8.971163 3.813513 3.813230 9.776854 9.780463 2.528561 2.527621 11.455430 12.018218 11.455585 1.787506 0.000000 6.158061 4.938413 6.701205 5.868600 5.405538 6.736709 4.266519 8.037753 2.833326 5.331450 5.877869 9.278730 2.196928 10.589018 1.105953 6.573637 7.741067 6.951342 6.755221 4.788811 4.441489 8.268264 8.086195 3.149882 2.606155 9.426846 9.268018 2.547385 3.107171 10.663076 11.465855 10.805843 1.783805 1.787580 0.000000 5.710994 4.736591 2.516804 1.019871 3.429265 4.108314 3.921164 4.575278 4.167069 4.522705 2.066422 5.722348 5.265917 6.604624 6.037726 6.932354 8.104566 3.816608 5.120125 3.709781 4.990585 3.919240 5.183587 3.400248 4.791848 5.515691 6.475745 6.096740 5.073981 7.070259 7.499486 6.203413 5.568881 6.931459 6.519130 0.000000 5.116888 4.477532 3.235972 1.017424 2.690456 3.388648 2.546281 4.403047 2.935018 4.037900 2.120963 5.466149 3.807770 6.672976 4.826108 6.445161 7.527036 2.942099 4.178114 2.070415 3.589770 4.149925 5.083211 2.437981 3.822081 5.196933 5.971212 4.561441 3.479862 7.172480 7.492481 6.542722 4.570078 5.625772 5.443013 1.758030 0.000000 2.121418 2.677931 5.371586 6.371067 4.115351 4.796772 4.466035 5.254332 4.674605 2.712281 5.202490 6.343075 5.643687 7.176827 6.354945 1.105400 2.201429 5.802239 4.443869 5.529583 4.057966 5.876725 4.539825 5.365287 3.854371 7.128727 6.069487 5.335136 6.520720 6.704761 8.040006 7.684544 6.915760 7.188072 5.805390 7.180381 6.573205 0.000000 2.118721 2.653532 4.664674 6.234239 4.139555 4.638804 5.058401 4.566420 5.470909 2.687440 4.892484 5.684090 6.726118 6.192213 7.501674 1.104693 2.202133 5.732664 4.539092 6.052680 4.904054 5.034622 3.626324 5.912283 4.762998 6.604930 5.599190 6.615886 7.494938 5.567276 7.121431 6.586285 7.870210 8.446868 7.034100 6.897014 6.687189 1.787885 0.000000 3.398544 4.858394 6.951619 8.236260 5.834707 5.909081 6.428377 5.890101 6.996700 4.583422 6.962643 6.516362 7.923026 6.986595 8.776194 2.164928 1.105388 6.970559 5.344016 7.355385 5.846836 6.677185 4.965096 7.718515 6.307725 7.489324 6.007450 7.463036 8.697430 6.250648 7.648694 7.694099 9.397028 9.537446 8.261711 9.027364 8.502226 2.547808 2.554234 0.000000 2.683874 4.641516 6.020337 7.319905 4.959841 4.652886 5.808844 4.371834 6.711204 4.000173 6.048835 4.818474 7.767112 5.217924 8.846321 2.178769 1.103451 5.697836 4.127362 6.584896 5.310117 5.217371 3.449225 7.360972 6.252861 5.832785 4.318329 7.399946 8.364867 4.496795 5.858498 5.974081 9.385243 9.654567 8.531941 8.086040 7.632150 3.115405 2.548301 1.790407 0.000000 2.678894 4.653752 6.577962 7.428527 4.930724 4.798534 5.291254 5.075895 6.072706 4.011421 6.294938 5.568841 6.843747 6.345717 7.892114 2.179973 1.103612 5.755227 4.008546 6.096421 4.529348 6.025190 4.391355 6.923061 5.587202 6.407211 4.899688 6.273297 7.495516 5.838604 6.935935 7.158031 8.595627 8.569367 7.547709 8.321431 7.523169 2.554101 3.116459 1.790690 1.790107 0.000000 C13H25NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:14,15,17,12,13,16,8,9,6,7,11,10,5,4,3,2,1/E:(1,2)(4,5)(7,8)(9,10)/CRV:11.3,12.3,15.1,16.1/rA:42OO1O1NCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s2s5;s3s4s5;s8;s9;s12;s13;s1;s16;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s4;s4;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5070528 0.2777670 0.2197438 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= 11628 NPrTT= 57723 LenC2= 10500 LenP2D= 33129. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.43D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 215 215 215 215 215 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -789.290469500934 -789.443036364613 -0.152566863680 -789.517504181334 -0.074467816721 -788.840870316286 0.676633865049 -789.759811080788 -0.918940764502 -789.799661745557 -0.039850664769 -789.802637595593 -0.002975850036 -789.802995981882 -0.000358386289 -789.803025965443 -0.000029983561 -789.803032028085 -0.000006062643 -789.803070443114 -0.000038415029 -789.803070748337 -0.000000305223 -789.803070716430 0.000000031907 -789.803070830302 -0.000000113872 -789.803070850965 -0.000000020663 -789.803070851225 -0.000000000260 -789.803070851304 -0.000000000078 -789.803070851314 -0.000000000010 -789.803070851344 -0.000000000030 -789.803070851 19 7.857914943400e+02 -4.475057936191e+03 1.582952132473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 402653184 MDV= 106986134 LenX= 106986134 LenY= 106937293 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= 24310 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909213. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.59D+02 3.79D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 8.16D+01 3.08D+00. 126 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.00D-01 4.52D-02. 126 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 7.29D-05 5.12D-04. 55 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.19D-09 7.65D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.99D-13 3.65D-08. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.81D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 563 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.327 -8.107 155.661 -0.286 -0.179 136.686 244.221 -20.651 245.072 -1.088 7.629 259.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3046.900S 2018-04-17T17:55:31.000+02:00 -18.80108 -18.75326 -18.72858 -14.02178 -10.02181 -10.00299 -9.95443 -9.93901 -9.91288 -9.89853 -9.89609 -9.89528 -9.89090 -9.88419 -9.88246 -9.87685 -9.87422 -1.00262 -0.94420 -0.92343 -0.82713 -0.75717 -0.71722 -0.70299 -0.69222 -0.65090 -0.62202 -0.58703 -0.56967 -0.55563 -0.53851 -0.52159 -0.50949 -0.50710 -0.48873 -0.44302 -0.43148 -0.41852 -0.41288 -0.40843 -0.39496 -0.38855 -0.37582 -0.37068 -0.36352 -0.36168 -0.35328 -0.35028 -0.34654 -0.33749 -0.33267 -0.32624 -0.31813 -0.31160 -0.30858 -0.30267 -0.29874 -0.29545 -0.29068 -0.28249 -0.27938 -0.27020 -0.26482 -0.25023 -0.22683 -0.21738 -0.19769 -0.04297 -0.02395 0.03894 0.05693 0.08313 0.08421 0.09061 0.09723 0.10160 0.10491 0.11152 0.11845 0.12795 0.13050 0.14153 0.14418 0.14794 0.15481 0.15851 0.16300 0.16662 0.16851 0.17087 0.17394 0.17734 0.17903 0.18081 0.18428 0.18749 0.19152 0.19511 0.20175 0.20480 0.21237 0.21906 0.22290 0.22789 0.22972 0.24125 0.25115 0.25955 0.26459 0.27212 0.27630 0.27820 0.27969 0.28310 0.28487 0.30104 0.30880 0.31173 0.31204 0.32378 0.33035 0.33694 0.34980 0.35361 0.36322 0.37522 0.38782 0.39797 0.40234 0.40933 0.42239 0.42678 0.43218 0.45198 0.45686 0.46968 0.48302 0.48638 0.49273 0.50192 0.50872 0.52197 0.53662 0.53844 0.56317 0.57326 0.58405 0.60560 0.62793 0.63739 0.68567 0.74773 0.77159 0.78454 0.79296 0.80701 0.82225 0.82827 0.85205 0.85587 0.86416 0.87883 0.90379 0.92226 0.93619 0.93674 0.95677 0.96501 0.97827 0.98372 1.00846 1.01823 1.02313 1.03945 1.04494 1.06061 1.06506 1.07215 1.08414 1.08718 1.09173 1.09747 1.10899 1.11198 1.14168 1.14572 1.17042 1.18573 1.19341 1.21886 1.23151 1.23337 1.24978 1.27202 1.29705 1.33401 1.38123 1.41719 1.51402 1.57242 1.73376 1.78077 1.82487 22.41947 22.49257 22.50765 22.53200 22.55774 22.61326 22.61793 22.63261 22.65682 22.67765 22.68407 22.69656 22.71416 31.46538 41.52445 41.58988 41.60455 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O 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 H H H H H -0.277394 -0.224738 -0.247471 -0.624526 0.135230 -0.396626 -0.483238 -0.379967 -0.377935 0.174641 0.168148 -0.353151 -0.344566 -0.703162 -0.699507 -0.221730 -0.675772 0.189480 0.215006 0.188661 0.229317 0.224123 0.215300 0.203386 0.235863 0.189002 0.193452 0.196346 0.184808 0.211493 0.212435 0.215399 0.211694 0.215615 0.217208 0.332034 0.321908 0.223085 0.236583 0.212795 0.230745 0.226028 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 O O O N C C C C C C C C C C C C C -0.277394 -0.224738 -0.247471 0.029415 0.135230 0.007860 -0.065260 0.059456 0.061314 0.174641 0.168148 0.029302 0.036587 -0.063835 -0.054990 0.237937 -0.006204 0.00000 4.65764893e-01 -1.22133734e-01 -1.70647094e+00 1.77326826e+02 -8.10695348e+00 1.55661077e+02 -2.85685499e-01 -1.78578405e-01 1.36685677e+02 -17.1016 -7.1952 -0.0010 -0.0007 0.0002 3.5104 13.3805 28.1292 37.7555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9688 26.3784 37.7420 44.2127 48.6012 60.3946 69.1238 86.5068 98.1632 120.8907 127.3642 152.1660 156.5619 191.8473 210.9844 227.2519 228.4205 232.1642 250.3997 261.6738 270.2704 300.7679 332.6517 346.9921 383.5278 391.8681 450.3084 486.7115 512.4264 551.2043 582.8867 617.6036 710.9844 723.5078 728.2374 743.9783 745.3446 783.5719 793.8998 799.0285 816.3979 879.4290 894.1113 896.2994 914.7195 968.6283 977.1011 1024.1158 1025.6461 1045.4948 1059.8870 1069.2087 1081.5689 1086.8396 1095.8777 1100.5528 1112.7322 1114.3663 1135.0133 1138.0470 1188.7853 1209.6148 1238.5000 1247.3836 1252.6056 1267.0788 1277.1293 1285.1986 1291.4948 1302.1293 1318.2756 1329.9438 1347.0927 1352.1681 1355.6700 1368.1718 1389.1391 1391.3963 1399.5426 1449.5538 1462.3947 1464.5725 1469.0221 1473.3313 1473.8200 1475.6538 1476.2232 1476.3778 1483.3853 1486.3863 1486.7903 1493.6317 1580.8328 1620.1250 1647.5661 2947.8002 2956.2705 2957.4804 2968.8240 2972.6040 2974.6385 2988.8937 2994.4798 2998.0272 3001.5876 3003.5595 3007.7128 3009.8084 3031.2004 3055.6463 3061.3631 3068.2241 3070.1703 3071.9519 3072.6697 3073.6303 3090.7733 3105.6565 3520.3589 3675.1689 2.9043 2.2209 2.5690 1.9909 3.7059 2.4778 2.5481 3.5621 3.0676 3.7809 2.9606 3.0434 2.6449 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