Gaussian 09 GINC-KIMIK2021 CBGUSER 000088016 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:15,13,12,10,11,9,7,8,6,14,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s4;s5;s7s9;s5;s8;s11s12;s1s2;s14;s6;s6;s7;s8;s9;s10;s11;s2;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23139.inp" -scrdir="/scratch/" chk=000088016.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000088016 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 15 14 6 14 23 4 6 7 5 8 9 11 16 17 10 18 12 19 10 20 21 13 22 13 24 25 15 26 27 28 1.2282 1.4616 1.3753 1.0165 1.4044 1.4976 1.3952 1.4152 1.4045 1.4044 1.4045 1.0983 1.0945 1.3917 1.087 1.3952 1.0857 1.3952 1.0881 1.0861 1.3952 1.088 1.3916 1.0862 1.0861 1.5052 1.0936 1.0936 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 4 4 6 3 3 5 4 4 9 2 2 2 3 3 16 3 3 10 4 4 12 5 5 10 7 7 9 5 5 13 8 8 13 11 11 12 1 1 2 14 14 14 26 26 27 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 23 23 6 7 7 5 8 8 9 11 11 3 16 17 16 17 17 10 18 18 12 19 19 10 20 20 9 21 21 13 22 22 13 24 24 12 25 25 2 15 15 26 27 28 27 28 28 122.5942 118.2851 119.1206 122.0225 120.6809 117.2966 119.288 121.4396 119.2724 119.2645 119.2794 121.4562 112.1646 106.5841 109.4362 110.0892 113.7938 104.2442 120.0293 120.9481 119.0224 120.6812 122.6507 116.6609 120.6793 120.5331 118.7876 120.058 120.0091 119.9329 120.6723 120.5326 118.7951 120.0417 119.9842 119.9737 120.053 119.9433 120.0037 126.4737 121.8439 111.6735 109.6969 109.653 110.1739 109.0873 108.6832 109.524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 23 23 23 6 6 23 23 6 6 7 7 4 4 4 7 7 7 4 4 6 6 3 3 8 8 3 3 5 5 4 4 11 11 4 4 9 9 3 3 18 18 4 4 19 19 5 5 20 20 5 5 22 22 8 8 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 6 6 6 6 6 6 14 14 14 14 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 15 15 3 16 17 3 16 17 1 15 1 15 5 8 5 8 2 16 17 2 16 17 10 18 10 18 9 11 9 11 12 19 12 19 10 20 10 20 13 22 13 22 9 21 9 21 13 24 13 24 7 21 7 21 12 25 12 25 11 25 11 25 26 27 28 26 27 28 -178.1088 61.3401 -50.8288 2.028 -118.5232 129.308 0.0075 178.93 179.8696 -1.2079 179.9545 -0.0123 -0.0212 -179.988 90.0206 -151.4798 -34.8904 -90.0029 28.4967 145.0861 0.0104 -179.8148 -179.9665 0.2083 0.0158 179.998 179.9833 -0.0346 -179.9937 -1.0079 0.0396 179.0254 0.0002 179.9802 -179.9815 -0.0015 0.0035 -179.9742 179.9852 0.0075 0.006 -179.9517 179.8345 -0.1231 -0.013 179.7563 -179.0575 0.7118 -0.0112 179.9465 -179.9916 -0.0339 0.0233 -179.9353 -179.9985 0.0428 -0.0187 179.94 -179.788 0.1707 -7.904 111.8755 -127.5085 173.1159 -67.1045 53.5115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6262 LenP2D= 21194. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.21D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00394 0.00537 0.01353 0.01620 0.01969 0.01994 0.02024 0.02082 0.02089 0.02093 0.02131 0.02140 0.02150 0.02163 0.02171 0.02182 0.02190 0.02234 0.02426 0.03802 0.06046 0.06557 0.06893 0.07548 0.09868 0.14210 0.14492 0.15885 0.15989 0.15996 0.16001 0.16002 0.16030 0.16123 0.16278 0.16503 0.16582 0.21259 0.21981 0.22049 0.22580 0.23282 0.23661 0.23956 0.24456 0.24701 0.26303 0.30133 0.32047 0.33647 0.33984 0.34339 0.34402 0.34519 0.34913 0.35040 0.35061 0.35183 0.35257 0.35269 0.35369 0.35794 0.37236 0.39526 0.41788 0.43059 0.43573 0.44639 0.45097 0.45676 0.45734 0.45800 0.46561 0.48186 0.49202 0.50128 0.83047 RFO step: Lambda=-4.87755533D-09. 1 2 0.00020940 0.00000006 0.00000011 0.00000009 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 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 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 2.40333 2.79477 2.61870 1.92992 2.73411 2.88104 2.64757 2.74303 2.71536 2.71143 2.71055 2.09114 2.08728 2.70146 2.07378 2.64114 2.07008 2.63492 2.07243 2.06989 2.63798 2.07273 2.70269 2.07032 2.07045 2.88250 2.08505 2.08600 2.08579 2.14367 2.05523 2.08279 2.11868 2.08516 2.07933 2.07430 2.14134 2.06750 2.08774 2.08327 2.11214 1.97306 1.90237 1.84275 1.90457 1.96012 1.87754 2.12178 2.08223 2.07917 2.10735 2.09388 2.08192 2.10399 2.07516 2.10401 2.09326 2.08777 2.10216 2.10893 2.07166 2.10258 2.10663 2.08904 2.08751 2.09263 2.10028 2.09026 2.13262 2.13111 2.01943 1.90159 1.90252 1.98375 1.87127 1.90155 1.89993 -2.10897 2.05302 0.04045 0.97345 -1.14775 3.12286 0.00250 3.13684 -3.07902 0.05532 -3.11949 0.03266 0.01701 -3.11402 1.26990 -2.89334 -0.81308 -1.86662 0.25333 2.33359 -0.01338 3.12586 3.12324 -0.02071 -0.00795 -3.14115 3.12353 -0.00967 3.13665 0.00394 0.00558 -3.12713 -0.00516 -3.14062 3.12790 -0.00756 0.00517 3.14154 -3.12791 0.00846 0.00014 3.14105 -3.13909 0.00181 0.00317 -3.13523 3.13594 -0.00246 0.00922 -3.13168 -3.13860 0.00369 0.00361 3.13898 -3.13266 0.00270 -0.00789 3.13989 3.13051 -0.00490 -0.97487 1.06188 -3.09879 2.17397 -2.07246 0.05005 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00004 -0.00001 -0.00005 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00003 0.00005 -0.00002 -0.00004 0.00005 -0.00002 -0.00001 0.00008 0.00007 0.00004 0.00005 0.00004 0.00001 -0.00005 -0.00005 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00026 -0.00019 -0.00025 -0.00026 -0.00020 -0.00025 0.00000 -0.00005 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00003 -0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00004 0.00006 -0.00006 0.00001 -0.00003 -0.00002 -0.00017 -0.00014 -0.00014 -0.00016 -0.00014 -0.00013 0.00005 0.00014 0.00004 0.00013 0.00000 0.00001 0.00001 0.00001 -0.00013 -0.00011 -0.00012 -0.00014 -0.00012 -0.00012 0.00001 -0.00005 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00002 -0.00005 0.00001 -0.00006 0.00000 -0.00006 0.00003 -0.00006 0.00003 -0.00005 -0.00001 0.00001 0.00004 -0.00003 -0.00005 0.00002 0.00001 0.00007 0.00003 0.00001 -0.00003 0.00006 0.00006 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00027 -0.00020 -0.00022 -0.00036 -0.00029 -0.00031 -0.00002 -0.00008 0.00005 0.00000 0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00007 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00008 -0.00007 0.00009 0.00004 -0.00010 0.00006 -0.00005 -0.00003 -0.00009 -0.00007 -0.00009 -0.00011 -0.00009 -0.00012 0.00000 0.00009 0.00002 0.00011 -0.00003 -0.00002 0.00000 0.00002 -0.00011 -0.00007 -0.00011 -0.00014 -0.00010 -0.00015 0.00000 -0.00004 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00005 0.00000 -0.00005 0.00000 -0.00005 0.00002 -0.00005 0.00002 -0.00003 0.00001 0.00001 0.00005 -0.00003 -0.00005 0.00002 0.00000 0.00005 0.00001 0.00000 -0.00004 0.00005 0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00053 -0.00040 -0.00047 -0.00062 -0.00049 -0.00056 2.40330 2.79469 2.61875 1.92992 2.73412 2.88108 2.64755 2.74303 2.71535 2.71144 2.71055 2.09115 2.08728 2.70147 2.07379 2.64113 2.07008 2.63490 2.07243 2.06989 2.63798 2.07273 2.70269 2.07033 2.07045 2.88252 2.08504 2.08599 2.08581 2.14368 2.05524 2.08277 2.11868 2.08517 2.07933 2.07428 2.14136 2.06749 2.08776 2.08327 2.11213 1.97305 1.90244 1.84276 1.90453 1.96011 1.87753 2.12179 2.08224 2.07915 2.10736 2.09386 2.08193 2.10399 2.07514 2.10404 2.09325 2.08775 2.10219 2.10893 2.07164 2.10260 2.10664 2.08904 2.08750 2.09262 2.10030 2.09025 2.13261 2.13119 2.01936 1.90167 1.90256 1.98365 1.87133 1.90150 1.89990 -2.10905 2.05296 0.04036 0.97333 -1.14784 3.12275 0.00250 3.13693 -3.07900 0.05543 -3.11952 0.03265 0.01701 -3.11400 1.26979 -2.89340 -0.81319 -1.86676 0.25323 2.33344 -0.01338 3.12581 3.12327 -0.02072 -0.00793 -3.14113 3.12354 -0.00966 3.13667 0.00391 0.00561 -3.12715 -0.00521 -3.14062 3.12785 -0.00756 0.00512 3.14156 -3.12796 0.00848 0.00012 3.14106 -3.13908 0.00187 0.00313 -3.13528 3.13596 -0.00246 0.00927 -3.13167 -3.13860 0.00364 0.00367 3.13902 -3.13268 0.00267 -0.00791 3.13989 3.13051 -0.00488 -0.97540 1.06149 -3.09926 2.17335 -2.07295 0.04949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001172 0.000209 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.555391e-09 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 15 15 15 14 6 14 23 4 6 7 5 8 9 11 16 17 10 18 12 19 10 20 21 13 22 13 24 25 15 26 27 28 1.2718 1.4789 1.3858 1.0213 1.4468 1.5246 1.401 1.4515 1.4369 1.4348 1.4344 1.1066 1.1045 1.4295 1.0974 1.3976 1.0954 1.3943 1.0967 1.0953 1.396 1.0968 1.4302 1.0956 1.0956 1.5254 1.1034 1.1039 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 4 4 6 3 3 5 4 4 9 2 2 2 3 3 16 3 3 10 4 4 12 5 5 10 7 7 9 5 5 13 8 8 13 11 11 12 1 1 2 14 14 14 26 26 27 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 23 23 6 7 7 5 8 8 9 11 11 3 16 17 16 17 17 10 18 18 12 19 19 10 20 20 9 21 21 13 22 22 13 24 24 12 25 25 2 15 15 26 27 28 27 28 28 122.8235 117.7558 119.3352 121.3914 119.4709 119.1371 118.8487 122.6895 118.4591 119.6189 119.3624 121.017 113.048 108.998 105.5818 109.1241 112.3064 107.5753 121.5692 119.3031 119.1276 120.7425 119.9704 119.2852 120.55 118.8979 120.5511 119.9347 119.6205 120.4448 120.833 118.6972 120.4691 120.7012 119.6931 119.6055 119.8989 120.3372 119.7629 122.1902 122.1039 115.7046 108.9528 109.0064 113.6606 107.2161 108.9508 108.8577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 23 23 23 6 6 23 23 6 6 7 7 4 4 4 7 7 7 4 4 6 6 3 3 8 8 3 3 5 5 4 4 11 11 4 4 9 9 3 3 18 18 4 4 19 19 5 5 20 20 5 5 22 22 8 8 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 6 6 6 6 6 6 14 14 14 14 4 4 4 4 6 6 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 15 3 16 17 3 16 17 1 15 1 15 5 8 5 8 2 16 17 2 16 17 10 18 10 18 9 11 9 11 12 19 12 19 10 20 10 20 13 22 13 22 9 21 9 21 13 24 13 24 7 21 7 21 12 25 12 25 11 25 11 25 26 27 28 26 27 -120.8349 117.6296 2.3176 55.7745 -65.761 178.927 0.1433 179.7276 -176.4148 3.1695 -178.7336 1.8715 0.9745 -178.4203 72.7597 -165.7759 -46.586 -106.9494 14.515 133.7049 -0.7664 179.0983 178.9484 -1.1869 -0.4555 -179.9748 178.9652 -0.5542 179.7168 0.2255 0.3197 -179.1715 -0.2956 -179.9445 179.2156 -0.4333 0.2963 179.997 -179.2162 0.4846 0.0083 179.9688 -179.8567 0.1038 0.1815 -179.6354 179.6762 -0.1408 0.5283 -179.4319 -179.8286 0.2112 0.2069 179.8502 -179.4885 0.1548 -0.4523 179.9023 179.3648 -0.2806 -55.8558 60.8413 -177.5475 124.5594 -118.7434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:15,13,12,10,11,9,7,8,6,14,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s4;s5;s7s9;s5;s8;s11s12;s1s2;s14;s6;s6;s7;s8;s9;s10;s11;s2;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325543 0.000000 4.365282 2.455712 0.000000 5.219906 3.325026 1.404409 0.000000 6.584468 4.560525 2.433024 1.415167 0.000000 2.902985 1.461555 1.497607 2.538838 3.824505 0.000000 5.166311 3.255694 1.395247 2.432852 2.808850 2.471042 0.000000 5.068854 3.537659 2.450020 1.404480 2.432892 2.931964 3.723957 0.000000 7.127121 5.022647 2.788739 2.432735 1.404414 4.285231 2.414217 3.712063 0.000000 6.521442 4.492015 2.413894 2.808305 2.432812 3.761623 1.391665 4.212716 1.395217 0.000000 7.578574 5.631351 3.712296 2.432969 1.404469 4.971764 4.213248 2.788788 2.450213 3.724038 0.000000 6.314418 4.845223 3.723889 2.432866 2.808567 4.327092 4.865663 1.395187 4.212908 5.060567 2.414079 0.000000 7.463904 5.749287 4.212858 2.808518 2.432753 5.173773 5.060807 2.413937 3.723948 4.865505 1.395193 1.391601 0.000000 1.228176 1.375322 3.759952 4.591876 5.886922 2.488631 4.531148 4.555410 6.393502 5.820156 6.891441 5.802236 6.856235 0.000000 2.392644 2.384573 4.809233 5.520373 6.699114 3.782530 5.471672 5.452705 7.176980 6.640833 7.623104 6.561276 7.563723 1.505195 0.000000 2.900242 2.063688 2.139882 3.391489 4.541644 1.098323 2.584014 3.931578 4.749521 3.955848 5.782611 5.317982 6.103521 2.758711 4.121563 0.000000 2.811259 2.097295 2.182505 2.769051 4.148125 1.094491 3.350826 2.683314 4.853962 4.539559 5.098984 4.008445 5.044621 2.735806 4.123724 1.730835 0.000000 4.965012 3.314750 2.165206 3.422465 3.895720 2.670953 1.086984 4.611625 3.392702 2.141509 5.300158 5.840077 6.124624 4.409248 5.341841 2.366651 3.643170 0.000000 4.226822 3.088630 2.737602 2.190106 3.436585 2.618268 4.126482 1.085673 4.616866 4.891132 3.873018 2.117679 3.373601 3.852372 4.810085 3.623194 2.081944 4.837960 0.000000 8.209000 6.076773 3.876614 3.425430 2.170003 5.372645 3.391481 4.598682 1.088065 2.143042 2.702726 4.863685 4.092317 7.451043 8.172499 5.808691 5.928399 4.276162 5.571770 0.000000 7.257799 5.285682 3.398431 3.894433 3.414826 4.622028 2.151359 5.298834 2.153744 1.086128 4.600974 6.119863 5.831326 6.561544 7.321333 4.635533 5.463236 2.462251 5.962523 2.461182 0.000000 8.611357 6.598352 4.598828 3.425560 2.170009 5.945105 4.863939 3.876618 2.702720 4.092348 1.088018 3.391368 2.143063 7.890592 8.574391 6.695802 6.134481 5.932163 4.960401 2.498099 4.786517 0.000000 3.205997 1.016494 2.556295 3.266923 4.310939 2.139483 3.193364 3.608822 4.703406 4.239705 5.348917 4.804418 5.555086 2.070132 2.479193 2.811035 2.891587 3.355854 3.380268 5.693337 5.002916 6.247311 0.000000 6.538469 5.360381 4.601339 3.415293 3.894760 4.953770 5.831865 2.154320 5.299093 6.120085 3.398359 1.086197 2.150983 6.124014 6.822987 5.956235 4.456782 6.757143 2.425385 5.934056 7.187371 4.284632 5.388696 0.000000 8.423080 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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 H 1S 2S 17 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 1.13245 0.85926 0.97140 0.83915 1.21946 1.04597 1.14061 0.38673 0.38138 0.26887 1.15917 0.83115 0.82872 0.67801 0.98596 1.16659 0.96563 0.13407 0.46701 0.15012 1.17430 0.81381 0.75194 0.38482 0.90148 0.93280 0.78745 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0.22759 0.51722 0.23100 0.52004 0.22781 0.52099 0.22711 0.51950 0.23538 0.52042 0.24428 0.51966 0.23723 0.49611 0.17884 0.52033 0.24329 0.52040 0.24347 0.50857 0.23002 0.51033 0.25195 0.51173 0.26267 -3.1166 -0.8059 2.9408 4.3601 -96.3329 -78.5536 -90.8787 -3.6572 9.0171 0.3517 -7.7445 10.0348 -2.2903 -3.6572 9.0171 0.3517 -124.9492 -3.1449 -4.6304 -18.1209 -12.2346 61.2788 0.9066 -2.0777 -2.2223 8.6847 -3721.2136 -1042.8529 -325.8906 -67.1843 148.4656 -21.4225 -12.1812 -9.6786 -0.7482 -741.4287 -688.1611 -267.5547 26.2779 -17.0417 -3.3040 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.14519999999993 AuxInfo=1/0/N:15,13,12,10,11,9,7,8,6,14,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s4;s5;s7s9;s5;s8;s11s12;s1s2;s14;s6;s6;s7;s8;s9;s10;s11;s2;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327126 0.000000 3.988340 2.505402 0.000000 4.176515 3.247260 1.446830 0.000000 5.598483 4.555971 2.495384 1.451548 0.000000 2.869769 1.478927 1.524580 2.591445 3.907690 0.000000 5.271060 3.475760 1.401033 2.459830 2.837032 2.523344 0.000000 3.453072 3.357879 2.530543 1.436906 2.481840 3.018691 3.792087 0.000000 6.575855 5.141637 2.858858 2.494872 1.434824 4.382621 2.444815 3.794599 0.000000 6.444930 4.713788 2.470546 2.861607 2.456969 3.855180 1.429549 4.297532 1.394337 0.000000 6.256405 5.586971 3.804798 2.491217 1.434359 5.082433 4.271322 2.839648 2.497419 3.770229 0.000000 4.451473 4.650320 3.801589 2.463987 2.844050 4.416268 4.923188 1.397629 4.278772 5.125839 2.446338 0.000000 5.792093 5.630201 4.308688 2.862359 2.461423 5.288750 5.122618 2.457631 3.774114 4.918217 1.395959 1.430200 0.000000 1.271785 1.385757 3.604245 3.979383 5.350257 2.515819 4.755251 3.563805 6.179631 5.940192 6.140474 4.669179 5.866492 0.000000 2.450738 2.465898 4.811146 5.105783 6.345004 3.868674 5.839433 4.660003 7.149904 6.940063 7.030713 5.563898 6.702313 1.525356 0.000000 3.596327 2.115956 2.157382 3.477835 4.645996 1.106585 2.591260 4.078702 4.838957 4.016708 5.929922 5.472479 6.272010 3.207909 4.455011 0.000000 2.352336 2.069982 2.196061 2.847990 4.244186 1.104543 3.341508 2.847517 4.931306 4.580074 5.243958 4.182939 5.226020 2.529177 4.041613 1.784011 0.000000 5.559228 3.628769 2.161519 3.454739 3.934324 2.706612 1.097399 4.686028 3.430542 2.185207 5.368623 5.906123 6.197136 4.977430 6.020147 2.313810 3.596353 0.000000 2.401935 2.833281 2.778575 2.199392 3.480081 2.664431 4.168435 1.095440 4.687743 4.959337 3.934874 2.156659 3.445310 2.729959 3.929090 3.737454 2.240164 4.882994 0.000000 7.618177 6.204494 3.955527 3.483026 2.186841 5.479252 3.445247 4.666145 1.096684 2.168282 2.717285 4.907059 4.108374 7.222583 8.133432 5.913118 6.010859 4.342282 5.634672 0.000000 7.413995 5.560281 3.452340 3.956781 3.453600 4.712065 2.188887 5.392792 2.166036 1.095341 4.660385 6.196269 5.894989 6.852081 7.800606 4.676010 5.487435 2.505099 6.037557 2.506810 0.000000 7.346533 6.573564 4.676909 3.479100 2.184341 6.047040 4.898690 3.936461 2.713631 4.102674 1.096840 3.446388 2.169001 7.188690 8.029130 6.824972 6.266613 5.976500 5.031695 2.470883 4.808427 0.000000 3.230463 1.021269 2.805056 3.606720 4.721243 2.153369 3.463074 3.938854 5.121743 4.607207 5.796517 5.163844 5.983470 2.085666 2.593996 2.548189 2.989916 3.527953 3.608533 6.132239 5.349041 6.699319 0.000000 4.447270 5.135465 4.688299 3.454903 3.939567 5.051566 5.901881 2.161158 5.374257 6.197265 3.433883 1.095568 2.189498 4.857270 5.641339 6.128846 4.655184 6.836013 2.476169 5.984231 7.274927 4.346543 5.725163 0.000000 6.627523 6.638620 5.404316 3.957909 3.456441 6.356336 6.192414 3.443583 4.661436 5.893130 2.166597 2.191260 1.095634 6.764702 7.506901 7.353208 6.239617 7.274160 4.339151 4.810532 6.819517 2.505532 6.987036 2.515330 0.000000 2.745762 3.209420 5.657680 6.044571 7.343630 4.523861 6.672539 5.544259 8.141922 7.857609 8.044688 6.451439 7.664169 2.153456 1.103363 4.958771 4.567953 6.741082 4.695466 9.151079 8.693460 9.064862 3.406587 6.430272 8.451310 0.000000 2.776989 3.175121 5.227015 5.220510 6.368011 4.493961 6.343794 4.558166 7.314678 7.309469 6.838525 5.211140 6.343394 2.154518 1.103862 5.245493 4.573808 6.683008 3.888811 8.236183 8.228741 7.820041 3.325531 5.141899 7.029774 1.776767 0.000000 3.369091 2.580939 4.860666 5.280090 6.399252 4.059284 5.681739 5.092725 7.031367 6.727318 7.171128 6.033613 7.017603 2.212762 1.103754 4.524690 4.502853 5.782915 4.534852 7.977964 7.492969 8.099190 2.260095 6.254401 7.852687 1.796298 1.795662 0.000000 0.9238444 0.4360642 0.3240662 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6316 LenP2D= 21429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.37D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.053323714324 -632.042845933075 0.010477781249 -632.222430809552 -0.179584876477 -632.224786388014 -0.002355578462 -632.316787931134 -0.092001543121 -632.331956713808 -0.015168782674 -632.332861079883 -0.000904366075 -632.333249741626 -0.000388661743 -632.333260299310 -0.000010557684 -632.333275508166 -0.000015208856 -632.333274328505 0.000001179661 -632.333275882675 -0.000001554170 -632.333275869438 0.000000013237 -632.333275904022 -0.000000034584 -632.333275906116 -0.000000002093 -632.333275906208 -0.000000000093 -632.333275906213 -0.000000000004 -632.333275906221 -0.000000000009 -632.333275906 18 6.301232125786e+02 -3.290024815157e+03 1.118368610210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22616182e+00 -3.17067464e-01 1.15698358e+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 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 0.015351405 0.005821779 -0.054138060 -0.006455205 0.002886192 -0.000758481 0.022011774 -0.018438889 -0.005700577 0.008523298 0.005700968 -0.002879110 -0.010559456 -0.003488111 0.003231550 0.010969818 -0.004762375 -0.009604586 0.013081836 0.005497873 -0.003715359 -0.002004010 0.027733537 -0.000513499 -0.001656331 -0.023068588 0.002564565 -0.023587988 -0.007250138 0.008074675 -0.015206584 0.017347555 0.002722396 0.022140220 0.005946252 -0.006606545 -0.023879735 -0.009224506 0.007379902 -0.012193939 -0.003668678 0.044380774 0.007993977 0.000246009 0.007668738 -0.000377722 -0.005653269 -0.005029959 -0.001568810 0.006932784 -0.002834507 0.006125553 -0.001688993 -0.002319675 0.006782674 -0.002688519 -0.001806692 -0.005995131 0.000567290 0.001489589 -0.001583858 -0.006115447 0.000787577 -0.004283618 -0.004257094 0.001518796 -0.001731891 -0.000596626 0.003041870 0.001514867 0.006013128 -0.001056972 -0.005168087 0.003896600 0.001071633 0.003472056 0.001335291 -0.000562340 -0.001617963 0.005073048 0.006259518 -0.000097150 -0.004097072 0.007334778 0.054138060 0.011676075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -632.351615727495 -632.351624621646 -0.000008894151 -632.351624619647 0.000000001998 -632.351624622981 -0.000000003333 -632.351624623593 -0.000000000613 -632.351624623638 -0.000000000045 -632.351624623664 -0.000000000026 -632.351624623657 0.000000000007 -632.351624624 8 6.291266035662e+02 -3.298250336652e+03 1.123298079855e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.729739 -14.030390 -10.002258 -9.939076 -9.919862 -9.917979 -9.917741 -9.910357 -9.909892 -9.908894 -9.906853 -9.906341 -9.904619 -9.903867 -9.899629 -0.943247 -0.845336 -0.795001 -0.747857 -0.715619 -0.681356 -0.672215 -0.657600 -0.617866 -0.562821 -0.555470 -0.537459 -0.526339 -0.471255 -0.459593 -0.444711 -0.440553 -0.419734 -0.411977 -0.398625 -0.386073 -0.374382 -0.372034 -0.361412 -0.358297 -0.347748 -0.345389 -0.337172 -0.325754 -0.315661 -0.295686 -0.292245 -0.285491 -0.255325 -0.224445 -0.217958 -0.204955 -0.193627 -0.073208 -0.043719 -0.020891 -0.011269 0.045716 0.054998 0.098345 0.102321 0.105678 0.115279 0.122188 0.123497 0.133468 0.136475 0.143265 0.145788 0.151052 0.154113 0.159536 0.170979 0.176711 0.200885 0.201672 0.220721 0.223266 0.238989 0.242145 0.247456 0.252260 0.260702 0.268434 0.270315 0.287315 0.291265 0.302256 0.310983 0.324438 0.329009 0.337614 0.343212 0.351943 0.354452 0.366398 0.367810 0.376802 0.379343 0.385703 0.390792 0.397824 0.402079 0.408375 0.413676 0.420501 0.432953 0.438534 0.460822 0.465850 0.481118 0.494705 0.503380 0.512298 0.530647 0.570162 0.575865 0.577819 0.602697 0.609743 0.620654 0.628385 0.639160 0.641954 0.667882 0.701951 0.722850 0.750313 0.778173 0.786111 0.793259 0.830968 0.833487 0.870591 0.879834 0.912264 0.925188 0.942748 0.954339 0.981533 0.992523 1.007460 1.010634 1.046789 1.057612 1.100153 1.109135 1.125927 1.137332 1.174967 1.184816 1.189982 1.216967 1.241674 1.270115 1.278116 1.370277 1.445657 1.466126 1.531818 1.704364 22.279584 22.396905 22.475518 22.561533 22.575791 22.603479 22.616150 22.624460 22.674260 22.697678 22.723788 22.772115 22.795950 31.475532 41.563076 29.117776 22.045794 15.959127 15.957266 15.954484 15.953504 15.953436 15.954805 15.955207 15.954593 15.955214 15.954901 15.955458 15.955330 15.953660 2.440135 2.090241 1.502652 1.518500 1.567571 1.536629 1.638522 1.590426 1.582425 1.492081 1.488867 1.621962 1.388946 1.185502 1.485257 1.186166 1.261784 1.493873 1.187447 1.228890 1.184422 1.366098 1.267755 1.185973 1.312902 1.344918 1.138242 1.924906 1.423122 1.439618 1.509425 1.046543 1.487808 1.156517 1.255291 1.879875 2.089033 1.482423 1.409564 1.424133 2.034785 1.508154 1.599908 1.237604 1.282721 1.272891 1.272373 1.210624 1.552686 1.254692 1.205899 1.176287 1.225411 1.312392 1.262279 1.173562 1.205060 1.023134 1.251452 1.362526 1.392971 1.057408 1.163667 1.492302 1.165349 1.557620 1.273065 1.309888 1.500383 1.287209 1.711823 1.486485 1.397206 1.539587 1.857973 1.738210 1.758033 1.665055 1.685590 1.871797 1.764237 2.087496 1.960330 1.634135 1.541998 1.664554 1.902827 1.770672 2.266336 2.031190 1.805380 2.514885 1.687809 1.940435 2.017527 2.201340 2.352111 2.217870 2.146412 2.105846 2.117847 1.750785 2.468889 2.153608 2.307073 2.209362 2.472997 2.374099 3.073487 2.429632 2.747695 2.565740 2.539566 2.209511 2.175332 2.623354 2.918761 2.535338 2.415478 2.874156 2.974023 2.862490 2.984489 2.907237 2.923197 3.002421 2.849396 2.935002 2.638685 2.617036 2.824272 2.748012 2.647543 2.606820 2.585189 2.766983 2.731105 3.076982 3.026404 2.844964 2.689779 3.031003 2.917383 3.142477 3.141344 5.098761 57.410827 57.407087 57.406597 57.408767 57.399483 57.393188 57.401511 57.396601 57.400664 57.403305 57.398670 57.391600 57.377080 80.074453 105.845764 6.291266035662D+02 PT3250.100S 2017-06-16T09:53:55.000+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 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 -0.245278 -0.366428 0.319238 0.180655 0.415415 -0.506567 -0.420970 -0.388965 -0.458741 -0.248617 -0.443521 -0.274333 -0.243440 0.229341 -0.804734 0.255310 0.251783 0.252148 0.251897 0.245119 0.235302 0.243112 0.325056 0.236381 0.236128 0.261401 0.237714 0.225595 0.00000 -9.91798 -9.91774 -9.91036 -9.90989 -9.90889 -9.90685 -9.90634 -9.90462 -9.90387 -9.89963 -0.94325 -0.84534 -0.79500 -0.74786 -0.71562 -0.68136 -0.67221 -0.65760 -0.61787 -0.56282 -0.55547 -0.53746 -0.52634 -0.47125 -0.45959 -0.44471 -0.44055 -0.41973 -0.41198 -0.39863 -0.38607 -0.37438 -0.37203 -0.36141 -0.35830 -0.34775 -0.34539 -0.33717 -0.32575 -0.31566 -0.29569 -0.29225 -0.28549 -0.25532 -0.22445 -0.21796 -0.20495 -0.19363 -0.07321 -0.04372 -0.02089 -0.01127 0.04572 0.05500 0.09835 0.10232 0.10568 0.11528 0.12219 0.12350 0.13347 0.13647 0.14327 0.14579 0.15105 0.15411 0.15954 0.17098 0.17671 0.20089 0.20167 0.22072 0.22327 0.23899 0.24214 0.24746 0.25226 0.26070 0.26843 0.27031 0.28732 0.29127 0.30226 0.31098 0.32444 0.32901 0.33761 0.34321 0.35194 0.35445 0.36640 0.36781 0.37680 0.37934 0.38570 0.39079 0.39782 0.40208 0.40837 0.41368 0.42050 0.43295 0.43853 0.46082 0.46585 0.48112 0.49471 0.50338 0.51230 0.53065 0.57016 0.57587 0.57782 0.60270 0.60974 0.62065 0.62838 0.63916 0.64195 0.66788 0.70195 0.72285 0.75031 0.77817 0.78611 0.79326 0.83097 0.83349 0.87059 0.87983 0.91226 0.92519 0.94275 0.95434 0.98153 0.99252 1.00746 1.01063 1.04679 1.05761 1.10015 1.10913 1.12593 1.13733 1.17497 1.18482 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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 H 1S 2S 17 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 1.13251 0.85921 0.96974 0.86884 1.14128 1.13764 1.10087 0.41846 0.35892 0.30394 1.15921 0.83112 0.82993 0.69384 1.08849 1.01466 0.99551 0.36706 0.16364 0.20257 1.17439 0.81387 0.75422 0.39458 0.88147 0.92252 0.77861 -0.15213 -0.16667 0.19270 1.17435 0.81374 0.75034 0.51048 0.89846 0.92127 0.78390 -0.14402 -0.05255 0.18079 1.17436 0.81382 0.75586 0.43928 0.90361 0.92376 0.77792 -0.28196 -0.08311 0.17003 1.17425 0.81417 0.72414 0.72875 0.85031 0.96723 0.84089 0.08320 0.27753 0.11811 1.17439 0.81405 0.75173 0.55819 0.91060 0.92840 0.77363 0.15380 0.11864 0.25819 1.17437 0.81394 0.75214 0.57691 0.94583 0.90895 0.76249 0.17609 0.02877 0.24101 1.17438 0.81401 0.75320 0.56286 0.92570 0.91558 0.77048 0.19869 0.09138 0.24422 1.17440 0.81414 0.75309 0.52589 0.90058 0.94096 0.76908 0.01111 0.13134 0.22635 1.17438 0.81401 0.75214 0.55766 0.91833 0.92219 0.77206 0.17531 0.10136 0.24628 1.17441 0.81411 0.75403 0.54107 0.89868 0.94410 0.76202 0.00251 0.15792 0.22843 1.17441 0.81414 0.75443 0.53316 0.90715 0.93342 0.76454 0.06368 0.06348 0.23081 1.17459 0.81423 0.79693 0.22075 0.78360 0.81320 0.87046 0.12987 0.06505 0.05784 1.17419 0.81433 0.72674 0.71139 0.92032 0.93470 0.88173 0.21820 0.22592 0.16289 0.51469 0.24808 0.50395 0.23008 0.51652 0.25173 0.51193 0.19682 0.51572 0.24530 0.51620 0.25640 0.51597 0.24752 0.49595 0.20731 0.51585 0.25174 0.51611 0.25564 0.50387 0.24131 0.50379 0.24135 0.51066 0.27892 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 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 -0.291405 -0.346028 0.406444 0.163249 0.406434 -0.578589 -0.441612 -0.380511 -0.450513 -0.246921 -0.433718 -0.277276 -0.239221 0.273492 -0.770410 0.237237 0.265962 0.231753 0.291242 0.238983 0.227397 0.236510 0.296739 0.232412 0.228250 0.254814 0.254861 0.210424 0.00000 -1.66336894e-01 -1.03336228e+00 1.03659462e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4228 -2.6265 2.6348 3.7443 -81.4331 -82.1210 -90.5340 -7.6761 6.0167 3.5515 3.2629 2.5750 -5.8380 -7.6761 6.0167 3.5515 -28.6569 -19.9486 -8.3324 -22.6682 -22.1451 40.3128 12.0329 -4.9109 3.5831 11.8407 -2705.2712 -1301.7359 -322.1550 -178.6606 24.3680 -182.5025 -40.6989 -19.4071 -65.5591 -709.6879 -543.9295 -312.5549 20.5034 -0.8029 -58.0085 0 -632.3516246 3.074E-9 7.995E-6 2.4259032,1.9144824,-4.3403856,-5.7070278,4.4732835,2.6404193 C01 [X(C13H13N1O1)] -0.1663369 -1.0333623 1.0365946 @ -0.000002613 -0.000010660 0.000002969 -0.000019516 -0.000015972 -0.000018275 -0.000012307 -0.000016318 0.000005372 0.000003740 0.000007713 0.000001297 0.000006563 0.000002743 -0.000000668 0.000028682 0.000010575 0.000012771 0.000011290 0.000010401 0.000000179 -0.000005555 0.000003942 -0.000000284 0.000002367 -0.000011901 0.000003873 -0.000012783 0.000000123 0.000000046 -0.000002531 0.000003050 -0.000002496 0.000002189 -0.000003755 -0.000000686 -0.000004509 -0.000003043 0.000004602 0.000001319 0.000033363 -0.000007896 0.000011655 0.000012230 -0.000012329 -0.000006103 -0.000003818 -0.000005847 0.000002260 -0.000000854 0.000001991 -0.000000277 -0.000001323 -0.000002054 -0.000001649 -0.000002801 0.000001308 -0.000000099 0.000002246 0.000001220 0.000004826 -0.000001398 0.000000388 0.000000444 -0.000004193 0.000002607 -0.000000610 0.000000738 0.000001484 -0.000001628 0.000000392 0.000002003 0.000001249 -0.000000020 0.000001287 -0.000003147 -0.000004762 0.000004665 -0.000001573 -0.000001944 0.000003715 -0.000001683 -0.000004754 -0.000001243 186.14519999999993 AuxInfo=1/0/N:15,13,12,10,11,9,7,8,6,14,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s4;s5;s7s9;s5;s8;s11s12;s1s2;s14;s6;s6;s7;s8;s9;s10;s11;s2;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000088016 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,13,12,10,11,9,7,8,6,14,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s4;s5;s7s9;s5;s8;s11s12;s1s2;s14;s6;s6;s7;s8;s9;s10;s11;s2;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25655.inp" -scrdir="/scratch/" chk=000088016-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 000088016 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000030 0.030036 0.006531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.024746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.4740505017 176 412 176 53 53 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 28 28 28 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 0 186.14519999999993 AuxInfo=1/0/N:15,13,12,10,11,9,7,8,6,14,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s4;s5;s7s9;s5;s8;s11s12;s1s2;s14;s6;s6;s7;s8;s9;s10;s11;s2;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327126 0.000000 3.988340 2.505401 0.000000 4.176514 3.247260 1.446830 0.000000 5.598482 4.555970 2.495384 1.451548 0.000000 2.869768 1.478927 1.524579 2.591445 3.907690 0.000000 5.271059 3.475760 1.401033 2.459830 2.837031 2.523344 0.000000 3.453072 3.357878 2.530543 1.436905 2.481840 3.018691 3.792087 0.000000 6.575854 5.141637 2.858859 2.494873 1.434824 4.382621 2.444816 3.794599 0.000000 6.444929 4.713788 2.470546 2.861607 2.456968 3.855181 1.429549 4.297532 1.394337 0.000000 6.256404 5.586972 3.804799 2.491217 1.434360 5.082433 4.271322 2.839648 2.497419 3.770229 0.000000 4.451473 4.650321 3.801589 2.463987 2.844050 4.416268 4.923187 1.397630 4.278772 5.125839 2.446338 0.000000 5.792093 5.630201 4.308688 2.862358 2.461423 5.288750 5.122618 2.457631 3.774113 4.918217 1.395959 1.430201 0.000000 1.271786 1.385757 3.604245 3.979382 5.350257 2.515819 4.755251 3.563805 6.179631 5.940192 6.140474 4.669179 5.866492 0.000000 2.450738 2.465898 4.811146 5.105783 6.345004 3.868674 5.839433 4.660002 7.149904 6.940063 7.030713 5.563898 6.702313 1.525355 0.000000 3.596326 2.115955 2.157381 3.477834 4.645995 1.106585 2.591259 4.078701 4.838957 4.016708 5.929922 5.472478 6.272009 3.207909 4.455011 0.000000 2.352335 2.069982 2.196061 2.847990 4.244185 1.104543 3.341507 2.847516 4.931306 4.580073 5.243958 4.182939 5.226019 2.529177 4.041613 1.784011 0.000000 5.559227 3.628769 2.161519 3.454739 3.934323 2.706612 1.097399 4.686028 3.430542 2.185207 5.368622 5.906123 6.197136 4.977429 6.020147 2.313810 3.596352 0.000000 2.401935 2.833281 2.778575 2.199391 3.480081 2.664430 4.168435 1.095440 4.687742 4.959337 3.934874 2.156658 3.445310 2.729959 3.929090 3.737454 2.240164 4.882994 0.000000 7.618177 6.204494 3.955528 3.483027 2.186842 5.479253 3.445248 4.666145 1.096685 2.168282 2.717285 4.907059 4.108374 7.222583 8.133432 5.913119 6.010859 4.342282 5.634672 0.000000 7.413995 5.560281 3.452341 3.956782 3.453601 4.712066 2.188887 5.392792 2.166037 1.095341 4.660386 6.196269 5.894989 6.852081 7.800607 4.676010 5.487435 2.505099 6.037558 2.506811 0.000000 7.346532 6.573563 4.676910 3.479100 2.184341 6.047041 4.898690 3.936461 2.713631 4.102674 1.096840 3.446387 2.169000 7.188690 8.029130 6.824971 6.266612 5.976499 5.031694 2.470883 4.808428 0.000000 3.230463 1.021268 2.805055 3.606719 4.721243 2.153369 3.463074 3.938853 5.121743 4.607207 5.796517 5.163843 5.983469 2.085666 2.593996 2.548189 2.989916 3.527954 3.608532 6.132239 5.349042 6.699318 0.000000 4.447270 5.135466 4.688300 3.454902 3.939568 5.051566 5.901881 2.161159 5.374257 6.197265 3.433884 1.095568 2.189499 4.857271 5.641340 6.128846 4.655184 6.836013 2.476169 5.984231 7.274928 4.346543 5.725163 0.000000 6.627523 6.638621 5.404316 3.957909 3.456441 6.356336 6.192414 3.443584 4.661435 5.893129 2.166597 2.191260 1.095635 6.764702 7.506902 7.353207 6.239617 7.274159 4.339151 4.810531 6.819518 2.505531 6.987036 2.515331 0.000000 2.745762 3.209420 5.657679 6.044570 7.343630 4.523860 6.672539 5.544258 8.141922 7.857609 8.044688 6.451438 7.664169 2.153456 1.103363 4.958771 4.567953 6.741082 4.695465 9.151079 8.693460 9.064862 3.406587 6.430272 8.451310 0.000000 2.776989 3.175122 5.227015 5.220510 6.368012 4.493961 6.343794 4.558166 7.314679 7.309470 6.838525 5.211140 6.343395 2.154518 1.103863 5.245493 4.573808 6.683008 3.888812 8.236183 8.228743 7.820041 3.325531 5.141900 7.029775 1.776766 0.000000 3.369091 2.580939 4.860666 5.280090 6.399252 4.059284 5.681739 5.092725 7.031367 6.727318 7.171129 6.033613 7.017603 2.212762 1.103754 4.524690 4.502853 5.782915 4.534852 7.977965 7.492970 8.099190 2.260095 6.254401 7.852687 1.796298 1.795662 0.000000 C13H13NO 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 0 186.14519999999993 AuxInfo=1/0/N:15,13,12,10,11,9,7,8,6,14,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.1/rA:28O1NC3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s3;s4;s2s3;s3;s4;s5;s7s9;s5;s8;s11s12;s1s2;s14;s6;s6;s7;s8;s9;s10;s11;s2;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9238445 0.4360642 0.3240662 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= 6786 NPrTT= 34807 LenC2= 6316 LenP2D= 21429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.37D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 174 174 174 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -632.086039434480 -632.025857112549 0.060182321931 -632.234642078137 -0.208784965587 -632.238744087063 -0.004102008927 -632.319967472040 -0.081223384977 -632.350419734303 -0.030452262263 -632.350986802407 -0.000567068104 -632.351483216197 -0.000496413790 -632.351498432284 -0.000015216087 -632.351572404908 -0.000073972624 -632.351570615798 0.000001789110 -632.351573047056 -0.000002431258 -632.351572996170 0.000000050886 -632.351573087150 -0.000000090980 -632.351573089485 -0.000000002335 -632.351573089605 -0.000000000120 -632.351573089651 -0.000000000046 -632.351573089634 0.000000000017 -632.351573090 18 6.291268822701e+02 -3.298250876546e+03 1.123298370685e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094517. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.49D-15 1.15D-09 XBig12= 5.16D+02 1.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.49D-15 1.15D-09 XBig12= 9.26D+01 1.83D+00. 84 vectors produced by pass 2 Test12= 7.49D-15 1.15D-09 XBig12= 5.56D-01 7.69D-02. 84 vectors produced by pass 3 Test12= 7.49D-15 1.15D-09 XBig12= 1.28D-04 9.76D-04. 58 vectors produced by pass 4 Test12= 7.49D-15 1.15D-09 XBig12= 2.55D-08 1.50D-05. 6 vectors produced by pass 5 Test12= 7.49D-15 1.15D-09 XBig12= 2.11D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 7.49D-15 1.15D-09 XBig12= 1.15D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 402 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.941 6.537 188.738 -13.979 -3.295 85.914 315.639 22.589 420.134 -55.497 -22.171 151.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1441.300S 2017-06-16T10:00:03.000+02:00 -18.72972 -14.03039 -10.00225 -9.93907 -9.91985 -9.91797 -9.91774 -9.91035 -9.90989 -9.90890 -9.90685 -9.90634 -9.90462 -9.90387 -9.89963 -0.94324 -0.84533 -0.79500 -0.74786 -0.71562 -0.68135 -0.67221 -0.65760 -0.61786 -0.56282 -0.55547 -0.53746 -0.52634 -0.47125 -0.45959 -0.44471 -0.44055 -0.41973 -0.41197 -0.39862 -0.38607 -0.37438 -0.37203 -0.36141 -0.35829 -0.34775 -0.34538 -0.33717 -0.32575 -0.31566 -0.29568 -0.29224 -0.28549 -0.25533 -0.22444 -0.21796 -0.20495 -0.19363 -0.07321 -0.04372 -0.02088 -0.01126 0.04571 0.05500 0.09835 0.10234 0.10569 0.11529 0.12219 0.12350 0.13346 0.13648 0.14327 0.14580 0.15105 0.15411 0.15953 0.17098 0.17671 0.20089 0.20168 0.22074 0.22324 0.23909 0.24214 0.24745 0.25228 0.26073 0.26851 0.27033 0.28733 0.29128 0.30232 0.31100 0.32447 0.32901 0.33758 0.34325 0.35194 0.35442 0.36644 0.36780 0.37679 0.37935 0.38569 0.39087 0.39784 0.40215 0.40837 0.41369 0.42049 0.43297 0.43854 0.46083 0.46589 0.48111 0.49471 0.50338 0.51229 0.53068 0.57020 0.57585 0.57782 0.60271 0.60975 0.62064 0.62835 0.63914 0.64195 0.66788 0.70193 0.72281 0.75031 0.77820 0.78613 0.79328 0.83097 0.83349 0.87060 0.87983 0.91225 0.92519 0.94275 0.95433 0.98158 0.99255 1.00747 1.01062 1.04681 1.05761 1.10013 1.10915 1.12595 1.13734 1.17498 1.18484 1.18999 1.21699 1.24168 1.27015 1.27813 1.37026 1.44565 1.46612 1.53183 1.70440 22.27959 22.39691 22.47552 22.56154 22.57579 22.60348 22.61615 22.62447 22.67426 22.69768 22.72380 22.77212 22.79596 31.47554 41.56309 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 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 -0.291459 -0.346081 0.406507 0.163423 0.406368 -0.578565 -0.441664 -0.380711 -0.450464 -0.246962 -0.433627 -0.277288 -0.239207 0.273606 -0.770424 0.237216 0.265939 0.231772 0.291233 0.238983 0.227411 0.236485 0.296759 0.232416 0.228254 0.254822 0.254847 0.210411 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 O N C C C C C C C C C C C C C -0.291459 -0.049322 0.406507 0.163423 0.406368 -0.075410 -0.209892 -0.089479 -0.211480 -0.019551 -0.197142 -0.044872 -0.010954 0.273606 -0.050343 0.00000 -3.35918380e-01 -8.76129546e-01 1.13583390e+00 1.73940961e+02 6.53710227e+00 1.88737598e+02 -1.39791354e+01 -3.29546972e+00 8.59138249e+01 -13.4798 -8.3039 -4.8112 -0.0002 0.0005 0.0007 43.9936 51.7020 69.8201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.9011 51.6229 69.8078 76.6370 136.9826 177.1241 189.3085 218.9902 284.7570 313.0097 399.3490 427.4586 457.5524 473.5117 487.4984 508.7298 546.9543 563.5962 605.5504 607.1315 613.0999 661.0098 704.7133 753.0533 785.3259 792.8697 821.6225 847.8389 873.2686 893.7729 920.6472 970.3166 976.0199 987.6282 995.2507 1005.8475 1026.1511 1040.2789 1048.1138 1076.9366 1087.3341 1151.2258 1175.6247 1184.5629 1220.4640 1239.4628 1248.8557 1258.2980 1285.3916 1346.6186 1381.7077 1386.9060 1407.0411 1421.1951 1444.9776 1449.1083 1455.0862 1465.1325 1478.3810 1489.1070 1519.0354 1589.2664 1599.3737 1609.2290 1633.7061 2995.1384 2996.5861 3061.3724 3097.2574 3101.5545 3114.8558 3119.9589 3125.9722 3130.0556 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