Gaussian 09 GINC-KIMIK2072 CBGUSER 000222589 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:11,5,6,7,10,9,4,8,3,2,1/E:(2,3,4)/CRV:1.3,5.3,8.3,11.1/rA:28O1NCCCCCC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s2;s9;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21397.inp" -scrdir="/scratch/" chk=000222589.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 000222589 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 1 1 1 1 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 8 8 9 23 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 10 24 25 11 26 27 28 1.2208 1.4014 1.4816 1.0128 1.5576 1.5409 1.5355 1.5389 1.5122 1.1049 1.1119 1.0949 1.0957 1.0939 1.0934 1.1002 1.0952 1.0955 1.096 1.0932 1.5051 1.1237 1.1138 1.3305 1.092 1.0811 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 4 4 4 5 5 6 3 3 3 8 8 12 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 2 2 2 2 10 10 24 9 9 11 10 10 27 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 23 23 5 6 7 6 7 7 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 4 4 10 24 25 24 25 25 11 26 26 27 28 28 120.814 121.5598 116.2038 108.0281 109.6849 110.0449 109.6863 109.3617 110.0046 112.593 109.9041 108.8811 112.1826 107.6084 105.3376 111.705 110.9826 112.0026 106.9863 107.6597 107.2475 111.8137 111.5654 111.7958 107.602 107.5713 106.1995 111.6748 111.0127 111.9744 106.7287 108.0294 107.1595 120.3576 124.1618 115.4144 111.5785 109.0474 108.4762 109.0965 112.0136 106.4647 123.1496 114.8284 122.005 123.0948 124.0983 112.8055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 23 23 8 8 8 23 23 23 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 12 12 13 13 2 2 24 24 25 25 9 9 26 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 1 4 1 4 10 24 25 10 24 25 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 11 26 11 26 11 26 27 28 27 28 -5.5404 177.2995 -171.4122 11.4276 -107.5045 13.0755 128.638 59.0918 179.6717 -64.7657 176.7971 50.9525 -63.9541 -63.6856 170.4698 55.5632 57.4647 -68.3799 176.7135 58.1993 177.5021 -62.6649 -61.3171 57.9858 177.8188 177.9633 -62.7338 57.0991 174.0577 53.4981 -65.2608 -67.4465 171.9939 53.235 52.8831 -67.6765 173.5646 -65.8257 175.1966 55.4739 175.6586 56.6809 -63.0418 55.133 -63.8447 176.4326 81.6933 -101.2683 -153.7039 23.3346 -38.2936 138.7449 -140.171 41.3022 99.2778 -79.249 -18.3347 163.1385 -178.2152 1.3442 0.2081 179.7675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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= 5050 NPrTT= 25035 LenC2= 4784 LenP2D= 16406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.07D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00208 0.00239 0.00264 0.00304 0.00459 0.00543 0.01026 0.01659 0.01776 0.02967 0.03014 0.03926 0.04189 0.04854 0.05004 0.05102 0.05288 0.05380 0.05387 0.05494 0.05508 0.05532 0.05611 0.05930 0.06505 0.09752 0.09876 0.12983 0.13168 0.14612 0.14896 0.15122 0.15914 0.15955 0.15964 0.16001 0.16001 0.16002 0.16013 0.16024 0.16070 0.16101 0.16276 0.17140 0.21398 0.21956 0.22439 0.23431 0.26062 0.27121 0.28229 0.28679 0.29061 0.30101 0.31315 0.31507 0.32195 0.32406 0.32534 0.33178 0.33956 0.34135 0.34172 0.34238 0.34245 0.34275 0.34374 0.34438 0.34535 0.34579 0.35118 0.35921 0.37911 0.45447 0.46077 0.60934 0.85205 RFO step: Lambda=-1.48030208D-08. 1 2 0.00080344 0.00000056 0.00000032 0.00000003 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 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 2.40340 2.62705 2.78776 1.92989 2.96715 2.93388 2.93123 2.93149 2.89214 2.09513 2.09164 2.09098 2.09018 2.09213 2.09116 2.08398 2.09125 2.08890 2.08973 2.09278 2.86304 2.09230 2.09308 2.56376 2.07869 2.07006 2.07424 2.14043 2.08167 2.06077 1.87669 1.92786 1.92378 1.90887 1.90931 1.91680 1.99886 1.89581 1.88921 1.92440 1.87661 1.87479 1.93949 1.92735 1.94470 1.88074 1.88603 1.88322 1.92337 1.93924 1.93450 1.90357 1.88475 1.87688 1.94146 1.92441 1.94542 1.88027 1.88878 1.88113 2.12146 2.15048 2.01124 1.95169 1.83762 1.92792 1.93884 1.92323 1.88178 2.17121 2.01532 2.09662 2.12385 2.12075 2.03853 -0.00956 3.12864 -3.12333 0.01487 -2.16536 -0.05794 1.96910 0.94872 3.05614 -1.20001 3.01014 0.85049 -1.17998 -1.19125 2.93229 0.90181 0.93014 -1.22951 3.02320 1.00431 3.09046 -1.10008 -1.08958 0.99656 3.08921 3.09355 -1.10349 0.98915 3.11127 0.99926 -1.08657 -1.10972 3.06146 0.97563 0.98575 -1.12625 3.07110 -1.13168 3.06660 0.97807 3.09147 1.00657 -1.08196 0.99627 -1.08863 3.10602 1.16632 -1.97181 -2.97258 0.17247 -0.93375 2.21130 -2.16405 0.98643 2.07166 -1.06104 -0.01267 3.13781 -3.11929 0.01053 0.01302 -3.14035 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 -0.00004 0.00002 0.00005 -0.00007 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00004 -0.00011 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00002 0.00002 -0.00001 -0.00004 0.00000 -0.00003 0.00006 -0.00002 -0.00002 0.00004 0.00004 0.00004 -0.00007 -0.00010 -0.00015 -0.00008 -0.00014 0.00085 0.00085 0.00090 0.00083 0.00084 0.00088 -0.00016 -0.00023 -0.00010 -0.00015 -0.00022 -0.00010 -0.00016 -0.00024 -0.00011 0.00015 0.00013 0.00012 0.00009 0.00007 0.00006 0.00009 0.00007 0.00006 0.00006 0.00007 0.00007 0.00010 0.00011 0.00011 0.00011 0.00013 0.00013 -0.00030 -0.00024 -0.00028 -0.00030 -0.00025 -0.00028 -0.00028 -0.00023 -0.00026 -0.00092 -0.00087 -0.00088 -0.00083 -0.00095 -0.00090 0.00038 0.00028 0.00038 0.00029 0.00032 0.00023 -0.00010 -0.00012 0.00000 -0.00002 -0.00001 0.00003 0.00004 0.00001 0.00003 -0.00005 -0.00002 0.00006 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00005 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00005 -0.00009 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00011 0.00005 0.00002 -0.00002 0.00005 -0.00003 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00005 -0.00008 -0.00005 0.00000 -0.00004 -0.00003 0.00003 0.00009 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00003 -0.00017 0.00001 0.00036 0.00054 0.00111 0.00105 0.00113 0.00058 0.00052 0.00061 -0.00002 0.00010 0.00005 -0.00002 0.00009 0.00004 0.00001 0.00012 0.00007 -0.00045 -0.00041 -0.00043 -0.00043 -0.00039 -0.00041 -0.00041 -0.00038 -0.00040 -0.00006 -0.00001 -0.00004 -0.00008 -0.00004 -0.00007 -0.00012 -0.00007 -0.00010 0.00046 0.00044 0.00042 0.00048 0.00046 0.00044 0.00049 0.00047 0.00045 -0.00055 -0.00073 -0.00062 -0.00080 -0.00064 -0.00082 0.00046 0.00043 0.00050 0.00048 0.00040 0.00037 -0.00008 -0.00012 -0.00005 -0.00009 -0.00006 0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00007 -0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00003 -0.00002 0.00004 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00006 -0.00003 0.00005 -0.00008 0.00001 -0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00010 0.00006 0.00000 0.00000 0.00004 -0.00004 0.00006 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00008 -0.00007 -0.00003 -0.00001 -0.00007 -0.00003 0.00000 0.00015 -0.00002 0.00000 0.00003 0.00007 0.00003 -0.00010 -0.00027 -0.00014 0.00028 0.00041 0.00196 0.00190 0.00203 0.00142 0.00136 0.00149 -0.00017 -0.00013 -0.00006 -0.00017 -0.00013 -0.00005 -0.00016 -0.00012 -0.00004 -0.00030 -0.00028 -0.00031 -0.00034 -0.00032 -0.00035 -0.00033 -0.00030 -0.00034 0.00000 0.00006 0.00003 0.00001 0.00007 0.00004 -0.00001 0.00005 0.00003 0.00017 0.00020 0.00015 0.00018 0.00021 0.00016 0.00021 0.00024 0.00019 -0.00147 -0.00160 -0.00150 -0.00163 -0.00159 -0.00172 0.00083 0.00071 0.00089 0.00077 0.00072 0.00060 -0.00018 -0.00024 -0.00005 -0.00011 2.40335 2.62709 2.78781 1.92990 2.96717 2.93385 2.93121 2.93152 2.89214 2.09513 2.09168 2.09099 2.09018 2.09214 2.09117 2.08398 2.09126 2.08892 2.08975 2.09277 2.86311 2.09227 2.09305 2.56375 2.07869 2.07008 2.07426 2.14041 2.08171 2.06074 1.87669 1.92791 1.92376 1.90885 1.90931 1.91680 1.99888 1.89579 1.88926 1.92437 1.87666 1.87471 1.93950 1.92731 1.94470 1.88077 1.88604 1.88321 1.92336 1.93915 1.93455 1.90357 1.88475 1.87692 1.94142 1.92447 1.94543 1.88024 1.88879 1.88113 2.12145 2.15056 2.01117 1.95166 1.83761 1.92785 1.93881 1.92323 1.88193 2.17119 2.01531 2.09665 2.12392 2.12078 2.03843 -0.00983 3.12850 -3.12305 0.01528 -2.16341 -0.05604 1.97113 0.95014 3.05750 -1.19852 3.00997 0.85036 -1.18004 -1.19142 2.93216 0.90176 0.92998 -1.22963 3.02316 1.00401 3.09018 -1.10040 -1.08992 0.99624 3.08885 3.09322 -1.10380 0.98881 3.11126 0.99932 -1.08654 -1.10971 3.06153 0.97567 0.98575 -1.12620 3.07113 -1.13151 3.06680 0.97822 3.09165 1.00678 -1.08180 0.99648 -1.08840 3.10621 1.16485 -1.97341 -2.97408 0.17084 -0.93534 2.20958 -2.16322 0.98714 2.07255 -1.06027 -0.01195 3.13841 -3.11946 0.01029 0.01297 -3.14046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.003709 0.000803 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.375723e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 8 8 9 23 4 5 6 7 8 12 13 14 15 16 17 18 19 20 21 22 10 24 25 11 26 27 28 1.2718 1.3902 1.4752 1.0213 1.5701 1.5525 1.5511 1.5513 1.5305 1.1087 1.1068 1.1065 1.1061 1.1071 1.1066 1.1028 1.1066 1.1054 1.1058 1.1074 1.5151 1.1072 1.1076 1.3567 1.1 1.0954 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 4 4 4 5 5 6 3 3 3 8 8 12 3 3 3 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 1 1 2 2 2 2 10 10 24 9 9 11 10 10 27 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 9 23 23 5 6 7 6 7 7 8 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 2 4 4 10 24 25 24 25 25 11 26 26 27 28 28 122.6375 119.2707 118.0733 107.5266 110.4584 110.2243 109.3703 109.3956 109.8244 114.5263 108.6219 108.2437 110.2602 107.5219 107.4175 111.1248 110.429 111.4232 107.7586 108.0614 107.9005 110.2009 111.1105 110.8386 109.0665 107.9881 107.5372 111.2377 110.2609 111.4643 107.7316 108.2193 107.7806 121.5506 123.2135 115.2356 111.8235 105.2879 110.4618 111.0871 110.1931 107.8182 124.4014 115.4692 120.1275 121.6875 121.5099 116.7994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 23 23 8 8 8 23 23 23 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 12 12 13 13 2 2 24 24 25 25 9 9 26 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 1 4 1 4 10 24 25 10 24 25 8 12 13 8 12 13 8 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 1 2 11 26 11 26 11 26 27 28 27 -0.5477 179.2579 -178.9533 0.8523 -124.0662 -3.3197 112.821 54.3576 175.104 -68.7553 172.4682 48.7296 -67.608 -68.2537 168.0076 51.67 53.2929 -70.4458 173.2166 57.5429 177.0701 -63.0302 -62.4284 57.0988 176.9985 177.2472 -63.2256 56.6741 178.2625 57.2534 -62.2559 -63.5822 175.4088 55.8994 56.4796 -64.5295 175.9612 -64.8405 175.7033 56.0394 177.1284 57.6722 -61.9917 57.082 -62.3741 177.9619 66.8253 -112.9767 -170.3164 9.8816 -53.4998 126.6982 -123.9911 56.5184 118.6975 -60.793 -0.726 179.7835 -178.722 0.6031 0.7462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:11,5,6,7,10,9,4,8,3,2,1/E:(2,3,4)/CRV:1.3,5.3,8.3,11.1/rA:28O1NCCCCCC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s2;s9;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276765 0.000000 3.238277 3.425858 0.000000 2.418698 2.463668 1.557550 0.000000 4.613821 4.670852 1.540877 2.507147 0.000000 3.150558 4.197569 1.535453 2.528783 2.515144 0.000000 3.800063 3.306442 1.538914 2.537193 2.512939 2.518445 0.000000 1.220773 1.401449 2.553880 1.512161 3.875701 3.050006 2.995920 0.000000 2.788249 1.481604 4.710559 3.853465 6.064164 5.220620 4.410684 2.507286 0.000000 3.743110 2.469962 5.128929 4.683712 6.516072 5.585086 4.398822 3.464129 1.505097 0.000000 5.001645 3.634754 6.405904 5.952511 7.748308 6.893737 5.559518 4.747362 2.495153 1.330539 0.000000 3.279858 2.583709 2.195104 1.104882 2.668183 3.484074 2.849550 2.183808 4.058344 4.908316 6.071089 0.000000 2.623820 3.277953 2.187050 1.111911 2.762687 2.721014 3.494444 2.130785 4.563208 5.557992 6.832021 1.762674 0.000000 4.777259 5.153113 2.195673 2.744981 1.094898 2.789226 3.482351 4.182627 6.556660 7.191920 8.459784 2.958560 2.541940 0.000000 5.368313 5.498174 2.187259 3.478718 1.095731 2.751991 2.786404 4.719359 6.821772 7.092477 8.302247 3.708781 3.754757 1.760797 0.000000 5.117106 4.703076 2.198621 2.785848 1.093907 3.484249 2.755529 4.180521 6.146929 6.598023 7.749046 2.490783 3.176511 1.766952 1.762965 0.000000 4.104428 5.027215 2.191114 3.496562 2.839253 1.093444 2.728014 4.010208 5.980279 6.116654 7.374840 4.348712 3.761600 3.240501 2.635298 3.828322 0.000000 2.432974 3.807775 2.193164 2.736098 3.483984 1.100218 2.845469 2.665103 4.579946 4.920989 6.221441 3.792740 2.985187 3.765903 3.800744 4.351638 1.770225 0.000000 3.449132 4.805478 2.192194 2.832203 2.725834 1.095158 3.484422 3.504705 5.860002 6.415823 7.741897 3.785177 2.571364 2.550057 3.018459 3.760497 1.765791 1.755605 0.000000 3.344175 2.873609 2.194039 2.845147 3.482145 2.744766 1.095534 2.714279 3.688205 3.489483 4.662221 3.313726 3.830568 4.349591 3.774762 3.792079 2.990634 2.631716 3.789634 0.000000 4.710344 4.369546 2.186129 3.500214 2.737382 2.804442 1.096031 4.028781 5.379467 5.173510 6.259935 3.817771 4.343191 3.765081 2.559565 3.047261 2.569231 3.273612 3.778490 1.758613 0.000000 4.311980 3.229912 2.195990 2.765276 2.801908 3.485130 1.093197 3.288457 4.395410 4.388824 5.432327 2.640166 3.801938 3.801373 3.194518 2.598545 3.766593 3.825347 4.350112 1.771050 1.761637 0.000000 3.185477 1.012832 3.460363 2.637915 4.502063 4.527773 3.102265 2.115589 2.132187 2.764101 3.775098 2.381959 3.585167 5.099589 5.313847 4.316134 5.272219 4.338659 5.197131 2.864863 4.142332 2.700063 0.000000 2.339721 2.131776 4.956714 4.081839 6.384976 5.159638 4.882117 2.582974 1.123685 2.152813 3.084061 4.515812 4.591207 6.757707 7.134137 6.631686 5.953650 4.357590 5.686036 4.104345 5.822300 5.080501 3.025555 0.000000 3.603120 2.116974 5.536044 4.495726 6.776209 6.173646 5.276523 3.266114 1.113781 2.182316 2.673328 4.490999 5.130489 7.219743 7.608333 6.731439 6.984991 5.590215 6.743858 4.655990 6.279144 5.091883 2.515921 1.792375 0.000000 3.631978 2.668645 4.553645 4.431877 5.963653 4.899015 3.676727 3.357738 2.199587 1.092038 2.122036 4.784004 5.360170 6.711334 6.408867 6.138599 5.288376 4.254937 5.822655 2.666691 4.319177 3.831010 2.925595 2.674321 3.110791 0.000000 5.814514 4.519973 6.959438 6.705168 8.283819 7.397115 5.941190 5.569763 3.495514 2.123667 1.081097 6.842878 7.637023 9.073579 8.725775 8.290658 7.741969 6.734432 8.317911 5.013248 6.488379 5.829729 4.576293 4.029823 3.749899 2.499704 0.000000 5.482423 4.043502 7.128389 6.480918 8.438090 7.675687 6.389900 5.242106 2.783540 2.133071 1.080567 6.508132 7.293341 9.088756 9.076711 8.377071 8.245076 6.998836 8.454438 5.553646 7.165382 6.179757 4.180685 3.333431 2.520601 3.105020 1.800554 0.000000 2.0183172 0.5316502 0.4902459 -9.90832 -9.89865 -9.89247 -9.88077 -9.87887 -9.86712 -0.96577 -0.83676 -0.75278 -0.71662 -0.65647 -0.62202 -0.61411 -0.60830 -0.52983 -0.51454 -0.48952 -0.45405 -0.42862 -0.41651 -0.40297 -0.39715 -0.39098 -0.37754 -0.35462 -0.34923 -0.34291 -0.33700 -0.32729 -0.31492 -0.31448 -0.31175 -0.28588 -0.28262 -0.27863 -0.24058 -0.21078 -0.19915 -0.02967 -0.01106 0.05726 0.08435 0.09575 0.10921 0.11394 0.11660 0.12673 0.13338 0.13685 0.14424 0.15170 0.15841 0.16282 0.17075 0.17251 0.17741 0.17957 0.18868 0.18876 0.20008 0.22183 0.23427 0.23857 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123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.72715 -14.01621 -9.99235 -9.93331 -9.91701 -9.90832 -9.89865 -9.89247 -9.88077 -9.87887 -9.86712 -0.96577 -0.83676 -0.75278 -0.71662 -0.65647 -0.62202 -0.61411 -0.60830 -0.52983 -0.51454 -0.48952 -0.45405 -0.42862 -0.41651 -0.40297 -0.39715 -0.39098 -0.37754 -0.35462 -0.34923 -0.34291 -0.33700 -0.32729 -0.31492 -0.31448 -0.31175 -0.28588 -0.28262 -0.27863 -0.24058 -0.21078 -0.19915 -0.02967 -0.01106 0.05726 0.08435 0.09575 0.10921 0.11394 0.11660 0.12673 0.13338 0.13685 0.14424 0.15170 0.15841 0.16282 0.17075 0.17251 0.17741 0.17957 0.18868 0.18876 0.20008 0.22183 0.23427 0.23857 0.24985 0.26150 0.27263 0.28245 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.13242 0.85927 0.96868 0.83423 1.30652 1.05478 1.05831 0.42977 0.31528 0.26828 1.15921 0.83112 0.82724 0.71584 0.94674 1.08857 1.06379 0.10489 0.34307 0.29566 1.17439 0.81409 0.73079 0.44853 0.85288 0.84635 0.86364 -0.02598 -0.00658 -0.02656 1.17426 0.81409 0.72362 0.67227 0.87363 0.91184 0.89884 0.12491 0.20096 0.18029 1.17425 0.81423 0.72711 0.69221 0.88177 0.92372 0.91136 0.15863 0.23867 0.20919 1.17422 0.81426 0.72457 0.69769 0.93492 0.91895 0.87121 0.24975 0.20337 0.14517 1.17423 0.81423 0.72550 0.69921 0.91434 0.88626 0.91978 0.21674 0.16426 0.23554 1.17451 0.81396 0.79160 0.24905 0.90465 0.78015 0.81433 0.06570 0.11385 0.07224 1.17429 0.81427 0.73190 0.66455 0.78655 0.92574 0.93534 0.07659 0.12580 0.19506 1.17448 0.81416 0.76641 0.41850 0.93110 0.85500 0.80171 0.04701 0.05866 0.15824 1.17440 0.81428 0.75418 0.57451 0.92270 0.89256 0.82494 0.12447 0.24399 0.27170 0.51398 0.26766 0.50652 0.25971 0.51547 0.26511 0.51462 0.26543 0.51659 0.27264 0.51598 0.27809 0.51015 0.22826 0.51507 0.27215 0.51643 0.25177 0.51457 0.26379 0.51726 0.27843 0.50100 0.20430 0.49514 0.24347 0.51000 0.26992 0.51640 0.24676 0.51929 0.25912 0.51965 0.25681 -0.0659 2.3635 -2.3957 3.3660 -63.2785 -73.2471 -69.2413 0.8761 -1.6673 3.6541 5.3105 -4.6581 -0.6523 0.8761 -1.6673 3.6541 31.8570 -11.8157 -3.2897 3.1106 -8.2775 -4.8906 3.5035 -1.6074 -0.8600 1.9134 -2437.1401 -544.3385 -323.6786 -5.3005 -17.2088 -22.1194 22.9487 28.6315 0.1389 -480.6874 -487.4367 -146.9633 20.7559 18.6486 -14.8362 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 0 138.1024 AuxInfo=1/0/N:11,5,6,7,10,9,4,8,3,2,1/E:(2,3,4)/CRV:1.3,5.3,8.3,11.1/rA:28O1NCCCCCC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s2;s9;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323879 0.000000 3.203824 3.567142 0.000000 2.468247 2.467600 1.570150 0.000000 4.635603 4.739968 1.552541 2.518726 0.000000 3.154748 4.420176 1.551140 2.563975 2.532565 0.000000 3.659612 3.539848 1.551276 2.560445 2.533072 2.538621 0.000000 1.271826 1.390176 2.608204 1.530456 3.919508 3.178174 3.025183 0.000000 2.855701 1.475219 4.864880 3.867172 6.147521 5.502761 4.635326 2.514152 0.000000 4.000713 2.476573 5.490157 4.791496 6.738705 6.231373 4.826366 3.601006 1.515057 0.000000 5.278611 3.584892 6.733958 5.968834 7.889448 7.559847 6.023098 4.838592 2.541379 1.356686 0.000000 3.348647 2.524175 2.192335 1.108695 2.638939 3.505139 2.872770 2.178682 3.997103 4.793103 5.815679 0.000000 2.732321 3.211785 2.186007 1.106849 2.792051 2.714405 3.504243 2.141828 4.519239 5.637433 6.794560 1.785770 0.000000 4.854480 5.163937 2.207483 2.743172 1.106501 2.808672 3.508131 4.225307 6.591914 7.373933 8.526427 2.910882 2.561757 0.000000 5.363177 5.621964 2.198308 3.497291 1.106073 2.754182 2.805345 4.777723 6.969293 7.437523 8.606766 3.692938 3.781414 1.787267 0.000000 5.126742 4.710626 2.211717 2.794290 1.107108 3.510472 2.767196 4.187228 6.146525 6.621153 7.650648 2.453256 3.224764 1.791545 1.789372 0.000000 4.116938 5.312908 2.194545 3.529526 2.804266 1.106592 2.753682 4.160933 6.352537 6.910011 8.234075 4.353924 3.751846 3.209847 2.568953 3.805326 0.000000 2.433318 4.091764 2.203268 2.796597 3.503606 1.102794 2.831885 2.835307 4.940201 5.692321 7.046003 3.847676 3.006338 3.800386 3.794732 4.376507 1.799442 0.000000 3.506969 4.935337 2.202719 2.834681 2.750761 1.106641 3.509403 3.602405 6.057261 6.968456 8.283331 3.772248 2.530252 2.569740 3.045095 3.793702 1.790408 1.782213 0.000000 3.124872 3.170869 2.206962 2.857281 3.508201 2.774171 1.105399 2.730216 3.990262 4.101636 5.359377 3.338235 3.816797 4.376925 3.805785 3.806456 3.063206 2.617723 3.815049 0.000000 4.564014 4.629935 2.194868 3.525754 2.756352 2.802604 1.105839 4.074198 5.656296 5.717952 6.886021 3.841071 4.352256 3.792578 2.571644 3.067595 2.560121 3.227617 3.797090 1.785880 0.000000 4.193445 3.407072 2.211374 2.789801 2.810783 3.515768 1.107449 3.288558 4.535058 4.562057 5.611373 2.663925 3.827686 3.816227 3.206624 2.588243 3.790936 3.836426 4.378838 1.792719 1.788094 0.000000 3.229091 1.021255 3.668870 2.589520 4.579960 4.807951 3.559917 2.088986 2.153422 2.767431 3.653321 2.198548 3.407097 5.048333 5.494056 4.315909 5.648145 4.686712 5.322822 3.435976 4.637568 3.124597 0.000000 2.328118 2.064822 4.922175 4.035813 6.338781 5.243292 4.785135 2.519831 1.107196 2.174475 3.257731 4.444282 4.569133 6.735218 7.099824 6.525066 6.084411 4.500449 5.769470 3.998531 5.746373 4.933965 2.987107 0.000000 3.538387 2.132014 5.662548 4.460725 6.843870 6.332547 5.585404 3.195799 1.107609 2.163492 2.665129 4.464662 4.953660 7.176008 7.748068 6.778175 7.253598 5.801025 6.761595 5.030637 6.641711 5.407654 2.588620 1.789747 0.000000 4.005901 2.791947 5.119926 4.737127 6.397841 5.804943 4.216690 3.655999 2.222322 1.099997 2.132766 4.829101 5.682600 7.147777 6.961939 6.331549 6.340529 5.271347 6.664707 3.400615 4.980045 4.021314 3.088441 2.597556 3.122564 0.000000 6.141494 4.482813 7.357204 6.757167 8.477159 8.203227 6.455704 5.699266 3.540459 2.145197 1.095428 6.574568 7.656330 9.204324 9.108348 8.192721 8.775184 7.706029 9.008666 5.783865 7.205451 5.988125 4.469912 4.179911 3.758165 2.484321 0.000000 5.656940 3.908474 7.311459 6.350372 8.421915 8.155979 6.774834 5.211808 2.804042 2.145229 1.097639 6.134247 7.063467 8.957928 9.226932 8.151863 8.920831 7.647497 8.777570 6.170216 7.708337 6.340093 3.940986 3.559765 2.465982 3.118364 1.867889 0.000000 2.1020683 0.4877960 0.4528883 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= 143 143 143 143 143 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 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= 5050 NPrTT= 25035 LenC2= 4750 LenP2D= 16213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.98D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.132027122107 -482.139111074849 -0.007083952742 -482.350955689918 -0.211844615069 -482.225427332170 0.125528357748 -482.442652749638 -0.217225417468 -482.467427142226 -0.024774392588 -482.468013508455 -0.000586366230 -482.468097204771 -0.000083696316 -482.468114944971 -0.000017740200 -482.468116012631 -0.000001067659 -482.468107626665 0.000008385966 -482.468107793668 -0.000000167003 -482.468107794444 -0.000000000776 -482.468107821614 -0.000000027170 -482.468107827176 -0.000000005562 -482.468107827211 -0.000000000036 -482.468107827254 -0.000000000043 -482.468107827247 0.000000000007 -482.468107827 18 4.804252835612e+02 -2.396343801258e+03 7.966936915737e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59116331e-02 9.29867003e-01 -9.42543656e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 7 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 0.008041855 -0.041395764 0.056030357 0.007169714 -0.005709519 0.010916670 -0.003101337 0.000185166 -0.002458201 -0.009705394 -0.005647013 -0.004210084 -0.001192402 0.000753534 0.001554572 0.004678225 -0.003228888 0.005873142 -0.000216015 0.001464527 0.004002896 0.002955823 0.031769496 -0.056986316 -0.002111096 -0.012510370 -0.002393891 -0.015114132 -0.010292759 -0.001439283 0.020721118 0.014887542 0.000157091 0.002935238 0.003574725 -0.000860320 0.001862540 0.002685937 0.002595704 -0.002832731 -0.007166668 -0.000249610 -0.003038215 0.004847463 0.004322937 0.002260468 0.002818375 -0.007894437 -0.004290589 0.007261103 0.002804695 0.002410476 0.000092771 0.000638974 -0.004802154 -0.005482428 -0.001594742 0.005642192 -0.001264550 0.002912621 -0.004790847 0.003860863 0.002779830 0.001865250 0.002264241 -0.009025291 -0.004904652 0.003161596 -0.006086877 -0.007604014 0.006552677 -0.008126527 0.000208102 0.003124228 0.004414392 -0.001552297 0.003134065 0.003919130 0.000117451 0.009673345 0.006798189 0.004387421 -0.009413696 -0.008395618 0.056986316 0.011925676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -482.477715011018 -482.477734209512 -0.000019198495 -482.477734183504 0.000000026008 -482.477734269593 -0.000000086088 -482.477734300105 -0.000000030512 -482.477734302412 -0.000000002308 -482.477734302718 -0.000000000306 -482.477734302740 -0.000000000022 -482.477734303 8 4.799229948228e+02 -2.374435159851e+03 7.860731286098e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 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 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 -18.726293 -14.026338 -9.996089 -9.936391 -9.917870 -9.915200 -9.903598 -9.903113 -9.882264 -9.880405 -9.867713 -0.939186 -0.840767 -0.745501 -0.716068 -0.656567 -0.615798 -0.611652 -0.605609 -0.533135 -0.515078 -0.484826 -0.453413 -0.424479 -0.412035 -0.405412 -0.395554 -0.391695 -0.372327 -0.354391 -0.347376 -0.338253 -0.331540 -0.324483 -0.316914 -0.311000 -0.309381 -0.282061 -0.278207 -0.275316 -0.243965 -0.214240 -0.195049 -0.038641 -0.017505 0.054579 0.086899 0.096977 0.106702 0.114668 0.118185 0.121705 0.128460 0.136171 0.142176 0.153118 0.154393 0.159701 0.165391 0.167536 0.171324 0.176350 0.182699 0.185591 0.190076 0.216651 0.232058 0.236826 0.247213 0.249789 0.268722 0.273772 0.282519 0.291687 0.296135 0.303120 0.309055 0.323762 0.335613 0.346456 0.351866 0.359484 0.364729 0.374996 0.380017 0.392390 0.403049 0.420811 0.431268 0.447221 0.470244 0.485830 0.502173 0.515019 0.520203 0.534308 0.561130 0.568532 0.604113 0.634264 0.684168 0.743046 0.752947 0.790200 0.817046 0.839927 0.847439 0.890700 0.907810 0.952854 0.958445 0.970979 0.987900 0.998927 1.035179 1.062658 1.072890 1.091769 1.105302 1.127402 1.133738 1.147897 1.171524 1.174521 1.202991 1.225668 1.275746 1.292080 1.310283 1.336750 1.395378 1.452389 1.711012 22.382896 22.429677 22.550906 22.587987 22.643591 22.646161 22.662847 22.673932 22.679434 31.480148 41.569850 29.117595 22.045774 15.957640 15.958016 15.961874 15.957121 15.955787 15.957096 15.956565 15.956544 15.956431 2.440230 2.103245 1.353423 1.561647 1.511028 1.377739 1.472067 1.354303 1.626719 1.324835 1.328267 1.232059 1.328945 1.071848 1.096951 1.094433 1.115100 1.205616 1.059229 1.333312 1.581665 1.296537 1.333762 1.215611 1.105502 1.274170 1.313602 1.274976 1.355247 1.191040 1.945749 2.302200 1.448542 2.039228 1.201365 1.083761 1.035204 1.192126 1.165458 1.194373 1.271422 1.163046 1.162935 1.213866 1.086038 1.084688 1.330201 1.301711 1.219128 1.016264 1.113679 1.035879 0.987906 1.333891 0.798012 1.402029 1.449848 1.441553 1.586837 1.605436 1.447995 1.508956 1.092840 1.286485 1.328765 1.301036 1.402434 1.654724 1.900122 2.066496 1.931111 2.081181 1.576405 1.575119 1.177124 2.033821 1.986852 2.820951 2.233622 2.338034 1.985462 2.017387 2.878963 2.140936 2.191572 2.540265 1.932391 2.033346 2.184149 2.208402 2.430452 2.331796 2.636370 2.962912 2.918890 2.705348 2.962779 2.866880 2.899681 3.020434 3.072609 2.986986 2.832913 2.685976 2.688904 2.702166 2.638113 2.811331 2.696487 2.641720 2.688427 2.647335 2.632963 2.694452 2.664602 2.703186 2.770463 2.974408 2.811360 2.814350 3.516750 5.172897 57.398042 57.410451 57.404024 57.396229 57.397869 57.398380 57.396520 57.376963 57.388948 80.074146 105.844922 4.799229948228D+02 PT1562.100S Mon Dec 4 13:52:40 2017 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 H H H H H H H H H H H H H H H H H -0.227553 -0.376136 0.328443 -0.574724 -0.731142 -0.734116 -0.750106 0.219955 -0.430096 -0.025259 -0.597740 0.218367 0.233772 0.219421 0.219956 0.210770 0.205929 0.261588 0.212785 0.231800 0.221642 0.204305 0.294692 0.261397 0.220078 0.236843 0.221588 0.223540 0.00000 -9.91520 -9.90360 -9.90311 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1.31028 1.33675 1.39538 1.45239 1.71101 22.38290 22.42968 22.55091 22.58799 22.64359 22.64616 22.66285 22.67393 22.67943 31.48015 41.56985 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 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 -18.72629 -14.02634 -9.99609 -9.93639 -9.91787 -9.91520 -9.90360 -9.90311 -9.88226 -9.88041 -9.86771 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.97144 0.85725 1.30654 1.04077 1.03298 0.45768 0.34954 0.26525 1.15921 0.83112 0.82874 0.70514 0.95520 1.11442 1.02928 0.09705 0.40236 0.24207 1.17444 0.81410 0.72981 0.46579 0.84197 0.84493 0.85532 -0.02303 0.00282 -0.01319 1.17429 0.81410 0.72422 0.67430 0.87027 0.91424 0.88537 0.12701 0.21025 0.15302 1.17429 0.81425 0.72577 0.70067 0.88411 0.91480 0.89710 0.17456 0.23009 0.19669 1.17426 0.81428 0.72417 0.70363 0.92285 0.90376 0.87818 0.23422 0.18713 0.16744 1.17427 0.81427 0.72414 0.70884 0.91016 0.87758 0.91300 0.21245 0.16018 0.22760 1.17459 0.81400 0.79144 0.26324 0.88946 0.75428 0.82116 0.06922 0.12330 0.06370 1.17427 0.81426 0.73321 0.66194 0.79153 0.91143 0.95250 0.06672 0.10704 0.20949 1.17451 0.81418 0.76455 0.43946 0.88816 0.87168 0.80689 0.05906 0.05147 0.17224 1.17447 0.81431 0.75608 0.58640 0.88554 0.90955 0.81097 0.14348 0.24329 0.24689 0.51426 0.28845 0.50825 0.25954 0.51111 0.27580 0.51046 0.27291 0.51159 0.28361 0.51106 0.29253 0.50695 0.22503 0.51120 0.28749 0.51142 0.25521 0.51076 0.27659 0.51149 0.28969 0.49643 0.20643 0.50127 0.23795 0.51249 0.26930 0.51351 0.25139 0.51238 0.26782 0.51215 0.27102 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 H H H H H H H H H H H H H H H H H -0.273178 -0.364596 0.307052 -0.547056 -0.712329 -0.709924 -0.722479 0.235605 -0.422403 -0.042193 -0.570985 0.197289 0.232218 0.213089 0.216627 0.204806 0.196416 0.268018 0.201306 0.233374 0.212645 0.198819 0.297148 0.260782 0.218218 0.235105 0.219797 0.216828 0.00000 1.44880273e-01 8.20104736e-01 -1.15960794e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3682 2.0845 -2.9474 3.6288 -63.8312 -72.1790 -70.2638 0.7301 -2.1241 4.3663 4.9268 -3.4210 -1.5058 0.7301 -2.1241 4.3663 24.6092 -17.3325 -8.8207 5.9604 -7.5420 -9.4461 4.8100 -3.3909 -4.8731 0.0108 -2726.4918 -509.7603 -346.0770 -17.2938 13.7625 -19.8641 44.7787 87.0459 32.4120 -506.0482 -529.5610 -149.8952 26.7774 33.2951 -21.9975 0 -482.4777343 8.069E-9 1.22E-5 3.6629527,-2.543443,-1.1195097,0.5428152,-1.5792027,3.2462692 C01[X(C9H17N1O1)] 0.1448803 0.8201047 -1.1596079 @ -0.000000067 0.000015397 -0.000025276 -0.000008211 -0.000015295 -0.000035624 -0.000012237 -0.000001123 0.000000883 -0.000003448 -0.000006781 -0.000020943 0.000002878 -0.000000260 0.000003360 -0.000003084 -0.000004299 -0.000013089 -0.000009413 0.000010155 -0.000002679 -0.000008022 -0.000008110 0.000061827 0.000023004 -0.000041764 0.000019086 0.000004243 0.000010059 0.000009641 -0.000024240 0.000000839 0.000009287 0.000004449 0.000000703 0.000001574 -0.000000258 0.000000106 -0.000006253 0.000002567 0.000001657 -0.000008850 0.000002637 0.000005260 -0.000000231 0.000005029 0.000003477 -0.000003740 -0.000005708 0.000004354 0.000002708 0.000008846 0.000008392 -0.000005066 -0.000008355 0.000000357 0.000001050 0.000005056 -0.000000058 0.000005323 0.000001427 0.000007308 0.000001408 0.000003849 0.000002461 -0.000002871 0.000004528 0.000004123 -0.000003669 -0.000007201 0.000006951 -0.000003456 -0.000006915 0.000007367 0.000002996 0.000005288 -0.000003336 0.000011744 0.000010640 0.000002223 -0.000000882 0.000012717 -0.000010163 0.000001745 138.1024 AuxInfo=1/0/N:11,5,6,7,10,9,4,8,3,2,1/E:(2,3,4)/CRV:1.3,5.3,8.3,11.1/rA:28O1NCCCCCC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s2;s9;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000222589 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,5,6,7,10,9,4,8,3,2,1/E:(2,3,4)/CRV:1.3,5.3,8.3,11.1/rA:28O1NCCCCCC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s2;s9;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22102.inp" -scrdir="/scratch/" chk=000222589-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 000222589 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 1 1 1 1 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000219 0.000073 0.094897 0.032546 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.443977e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 625.9613263775 144 332 144 43 43 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 0 138.1024 AuxInfo=1/0/N:11,5,6,7,10,9,4,8,3,2,1/E:(2,3,4)/CRV:1.3,5.3,8.3,11.1/rA:28O1NCCCCCC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s2;s9;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323879 0.000000 3.203823 3.567142 0.000000 2.468246 2.467600 1.570149 0.000000 4.635603 4.739969 1.552541 2.518727 0.000000 3.154747 4.420176 1.551140 2.563975 2.532565 0.000000 3.659612 3.539849 1.551276 2.560445 2.533072 2.538622 0.000000 1.271826 1.390176 2.608204 1.530456 3.919509 3.178174 3.025183 0.000000 2.855701 1.475218 4.864880 3.867171 6.147521 5.502761 4.635325 2.514151 0.000000 4.000714 2.476572 5.490157 4.791496 6.738706 6.231373 4.826366 3.601005 1.515057 0.000000 5.278611 3.584892 6.733957 5.968834 7.889448 7.559847 6.023098 4.838592 2.541379 1.356686 0.000000 3.348646 2.524175 2.192335 1.108695 2.638939 3.505139 2.872769 2.178682 3.997102 4.793103 5.815679 0.000000 2.732320 3.211786 2.186007 1.106850 2.792052 2.714405 3.504243 2.141828 4.519238 5.637433 6.794560 1.785771 0.000000 4.854479 5.163937 2.207482 2.743172 1.106501 2.808671 3.508130 4.225307 6.591913 7.373932 8.526426 2.910882 2.561757 0.000000 5.363176 5.621964 2.198308 3.497291 1.106072 2.754183 2.805345 4.777723 6.969292 7.437522 8.606766 3.692937 3.781414 1.787266 0.000000 5.126742 4.710627 2.211717 2.794290 1.107108 3.510472 2.767195 4.187229 6.146525 6.621153 7.650649 2.453256 3.224764 1.791545 1.789371 0.000000 4.116937 5.312908 2.194545 3.529525 2.804266 1.106592 2.753682 4.160933 6.352537 6.910010 8.234075 4.353924 3.751846 3.209846 2.568953 3.805325 0.000000 2.433318 4.091765 2.203268 2.796597 3.503606 1.102794 2.831886 2.835307 4.940202 5.692321 7.046004 3.847676 3.006338 3.800385 3.794732 4.376508 1.799442 0.000000 3.506968 4.935337 2.202719 2.834681 2.750761 1.106641 3.509403 3.602405 6.057260 6.968456 8.283330 3.772248 2.530252 2.569740 3.045096 3.793702 1.790407 1.782212 0.000000 3.124872 3.170869 2.206963 2.857281 3.508201 2.774172 1.105400 2.730216 3.990262 4.101636 5.359376 3.338235 3.816798 4.376925 3.805785 3.806456 3.063206 2.617724 3.815050 0.000000 4.564014 4.629936 2.194869 3.525754 2.756353 2.802604 1.105839 4.074198 5.656296 5.717952 6.886022 3.841071 4.352256 3.792577 2.571644 3.067595 2.560122 3.227618 3.797090 1.785880 0.000000 4.193445 3.407072 2.211374 2.789801 2.810783 3.515768 1.107449 3.288558 4.535057 4.562056 5.611372 2.663925 3.827686 3.816227 3.206624 2.588243 3.790936 3.836427 4.378838 1.792718 1.788094 0.000000 3.229090 1.021255 3.668870 2.589519 4.579960 4.807951 3.559917 2.088985 2.153421 2.767431 3.653320 2.198548 3.407097 5.048333 5.494056 4.315909 5.648144 4.686713 5.322821 3.435976 4.637569 3.124597 0.000000 2.328118 2.064821 4.922174 4.035812 6.338781 5.243291 4.785135 2.519830 1.107196 2.174475 3.257731 4.444281 4.569133 6.735217 7.099823 6.525066 6.084410 4.500449 5.769469 3.998531 5.746373 4.933963 2.987106 0.000000 3.538386 2.132013 5.662547 4.460724 6.843870 6.332546 5.585404 3.195798 1.107608 2.163492 2.665129 4.464661 4.953660 7.176008 7.748067 6.778175 7.253597 5.801025 6.761595 5.030636 6.641711 5.407653 2.588620 1.789746 0.000000 4.005901 2.791947 5.119927 4.737127 6.397841 5.804944 4.216691 3.655998 2.222322 1.099997 2.132765 4.829101 5.682601 7.147776 6.961940 6.331550 6.340530 5.271348 6.664707 3.400615 4.980046 4.021314 3.088441 2.597555 3.122564 0.000000 6.141495 4.482813 7.357204 6.757166 8.477159 8.203227 6.455704 5.699265 3.540459 2.145197 1.095428 6.574568 7.656330 9.204323 9.108348 8.192721 8.775184 7.706029 9.008666 5.783865 7.205452 5.988124 4.469912 4.179911 3.758165 2.484321 0.000000 5.656940 3.908474 7.311459 6.350372 8.421916 8.155980 6.774834 5.211808 2.804042 2.145229 1.097639 6.134247 7.063468 8.957928 9.226932 8.151863 8.920831 7.647498 8.777570 6.170216 7.708337 6.340093 3.940987 3.559765 2.465982 3.118364 1.867889 0.000000 C9H17NO 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 0 138.1024 AuxInfo=1/0/N:11,5,6,7,10,9,4,8,3,2,1/E:(2,3,4)/CRV:1.3,5.3,8.3,11.1/rA:28O1NCCCCCC3CC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s1s2s4;s2;s9;s10;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1020684 0.4877960 0.4528883 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= 5050 NPrTT= 25035 LenC2= 4750 LenP2D= 16213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 2.98D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.149329537303 -482.096790250863 0.052539286440 -482.336048847005 -0.239258596142 -482.258300809635 0.077748037369 -482.445766075632 -0.187465265996 -482.476837336187 -0.031071260556 -482.477270884171 -0.000433547983 -482.477577588458 -0.000306704287 -482.477618659388 -0.000041070930 -482.477621463105 -0.000002803717 -482.477719244986 -0.000097781881 -482.477719480272 -0.000000235287 -482.477719398838 0.000000081435 -482.477719547688 -0.000000148851 -482.477719557313 -0.000000009625 -482.477719557633 -0.000000000320 -482.477719557685 -0.000000000052 -482.477719557698 -0.000000000013 -482.477719558 18 4.799230778214e+02 -2.374435377829e+03 7.860732540725e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 402653184 MDV= 348068379 LenX= 348068379 LenY= 348047202 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= 10440 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034439. 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= 10440 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= 4.99D-15 1.15D-09 XBig12= 1.71D+02 5.22D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.99D-15 1.15D-09 XBig12= 2.91D+01 1.84D+00. 84 vectors produced by pass 2 Test12= 4.99D-15 1.15D-09 XBig12= 7.52D-02 4.36D-02. 84 vectors produced by pass 3 Test12= 4.99D-15 1.15D-09 XBig12= 1.45D-05 5.73D-04. 36 vectors produced by pass 4 Test12= 4.99D-15 1.15D-09 XBig12= 1.15D-09 3.50D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.15D-09 XBig12= 4.94D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 375 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.340 -11.953 96.415 5.036 -1.926 87.524 213.453 -31.082 168.390 19.364 -18.567 150.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT938.800S Mon Dec 4 13:56:44 2017 -18.72630 -14.02634 -9.99610 -9.93639 -9.91786 -9.91519 -9.90360 -9.90311 -9.88226 -9.88039 -9.86771 -0.93919 -0.84077 -0.74550 -0.71607 -0.65657 -0.61579 -0.61165 -0.60560 -0.53314 -0.51508 -0.48482 -0.45341 -0.42448 -0.41204 -0.40541 -0.39555 -0.39169 -0.37232 -0.35439 -0.34738 -0.33825 -0.33153 -0.32448 -0.31691 -0.31099 -0.30938 -0.28206 -0.27820 -0.27531 -0.24396 -0.21424 -0.19505 -0.03864 -0.01751 0.05458 0.08690 0.09698 0.10671 0.11468 0.11820 0.12169 0.12846 0.13617 0.14218 0.15311 0.15440 0.15971 0.16541 0.16754 0.17132 0.17636 0.18269 0.18560 0.19008 0.21667 0.23207 0.23683 0.24722 0.24982 0.26875 0.27377 0.28257 0.29169 0.29614 0.30312 0.30906 0.32376 0.33563 0.34645 0.35188 0.35946 0.36473 0.37502 0.38005 0.39239 0.40306 0.42081 0.43127 0.44724 0.47025 0.48583 0.50216 0.51502 0.52020 0.53433 0.56113 0.56853 0.60413 0.63427 0.68417 0.74302 0.75294 0.79018 0.81706 0.83992 0.84745 0.89070 0.90781 0.95286 0.95844 0.97098 0.98791 0.99894 1.03518 1.06266 1.07290 1.09180 1.10532 1.12741 1.13375 1.14790 1.17153 1.17453 1.20300 1.22567 1.27574 1.29209 1.31029 1.33676 1.39540 1.45239 1.71103 22.38290 22.42968 22.55091 22.58799 22.64360 22.64617 22.66285 22.67394 22.67944 31.48014 41.56985 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 H H H H H H H H H H H H H H H H H -0.273202 -0.364593 0.307047 -0.546990 -0.712458 -0.709972 -0.722192 0.235518 -0.422175 -0.042284 -0.570986 0.197275 0.232212 0.213108 0.216674 0.204816 0.196430 0.268039 0.201294 0.233299 0.212594 0.198761 0.297149 0.260715 0.218173 0.235118 0.219799 0.216835 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.273202 -0.067445 0.307047 -0.117503 -0.077861 -0.044210 -0.077538 0.235518 0.056712 0.192834 -0.134353 0.00000 2.57968892e-01 -1.13127279e+00 8.31928231e-01 1.46340002e+02 -1.19525558e+01 9.64154027e+01 5.03573345e+00 -1.92644937e+00 8.75243731e+01 -2.8990 -0.0006 0.0001 0.0004 2.8464 13.5207 25.3058 49.8230 57.6621 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 23.8760 49.7375 57.5965 89.0629 122.2074 171.4475 191.9587 244.9065 253.4934 260.5146 277.6143 295.7361 337.9296 363.5509 388.3746 404.7688 433.2393 468.5431 573.9981 608.9582 653.4664 705.0136 765.5197 861.9767 887.8545 908.4978 924.2643 931.1775 932.9890 950.7293 951.5708 994.8706 1013.1393 1027.4688 1032.8755 1072.9369 1130.9840 1143.9043 1201.7036 1232.6984 1238.8546 1248.5242 1279.4346 1285.1887 1314.1544 1335.9220 1374.8017 1380.2133 1403.2097 1427.4202 1449.6336 1456.9605 1463.2773 1464.0310 1468.7386 1476.8384 1480.4797 1485.3624 1496.0881 1606.7182 1656.2859 2963.2846 2967.6191 2972.3142 2977.4573 2980.7341 3040.7993 3042.9984 3056.5469 3062.3078 3062.4732 3067.9639 3073.0956 3087.7016 3095.3753 3105.1523 3199.5223 3553.6590 3.3086 3.1769 4.3439 2.3515 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