Gaussian 09 GINC-KIMIK2072 CBGUSER 000253062 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.10399999999993 0 1 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,14,15,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18423.inp" -scrdir="/scratch/" chk=000253062.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 000253062 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 10 11 14 32 15 33 14 15 8 10 16 17 9 11 18 19 12 20 21 13 22 23 24 25 26 27 14 28 29 15 30 31 1.4487 1.4487 1.3808 0.9935 1.3808 0.9935 1.2072 1.2072 1.5296 1.5299 1.1092 1.1092 1.5296 1.5299 1.1092 1.1092 1.5319 1.1098 1.1101 1.5319 1.1098 1.1101 1.1034 1.1034 1.1034 1.1034 1.4976 1.1135 1.1134 1.4976 1.1135 1.1134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 14 15 8 8 8 10 10 16 9 9 9 11 11 18 6 6 6 12 12 20 7 7 7 13 13 22 1 1 1 6 6 24 1 1 1 7 7 26 8 8 8 14 14 28 9 9 9 15 15 30 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 11 32 33 10 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 4 12 12 5 13 13 113.5747 112.7954 112.7954 111.0583 111.0949 111.0963 109.149 109.1507 105.1006 111.0583 111.0963 111.0949 109.1508 109.1489 105.1006 111.016 110.4456 110.4668 109.7137 109.6903 105.3568 111.0159 110.4456 110.4668 109.7137 109.6904 105.3568 103.135 109.203 109.2194 112.562 112.5551 109.8951 103.135 109.203 109.2194 112.5619 112.5551 109.8952 111.2482 110.9498 110.9884 109.3245 109.5352 104.5778 111.2482 110.9497 110.9885 109.3246 109.5352 104.5778 119.4057 109.315 131.2792 119.4058 109.315 131.2792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 11 11 11 10 10 10 32 32 33 33 10 10 10 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 11 11 11 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 28 28 29 29 9 9 30 30 31 31 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 11 11 11 14 14 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 24 25 7 26 27 4 12 5 13 12 20 21 12 20 21 12 20 21 1 24 25 1 24 25 1 24 25 13 22 23 13 22 23 13 22 23 1 26 27 1 26 27 1 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 2 4 2 4 2 4 3 5 3 5 3 5 179.901 -60.1995 60.0018 179.901 -60.1996 60.0019 0.0656 -179.8458 0.0649 -179.8452 -179.955 -58.0254 58.1305 58.3578 -179.7126 -63.5566 -58.2647 63.6649 179.8208 179.8856 62.3243 -62.5369 -57.2973 -174.8586 60.2802 57.0657 -60.4956 174.6432 -179.9547 -58.0251 58.1308 -58.2644 63.6652 179.8212 58.3583 -179.7121 -63.5562 179.8873 62.326 -62.5353 57.0673 -60.494 174.6447 -57.2957 -174.857 60.2817 -179.2682 -57.3263 58.4934 58.3764 -179.6817 -63.862 -56.902 65.0399 -179.1404 -179.269 -57.3271 58.4926 58.3756 -179.6825 -63.8628 -56.9028 65.0391 -179.1413 -177.156 2.9467 59.9634 -119.9339 -54.0806 126.0222 -177.1568 2.9474 59.9626 -119.9333 -54.0813 126.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 6236 LenP2D= 20039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.39D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00344 0.00369 0.00370 0.00375 0.00375 0.00710 0.00797 0.01047 0.01047 0.01056 0.01941 0.01946 0.03573 0.03588 0.03588 0.03589 0.03663 0.04022 0.04629 0.04749 0.04830 0.04839 0.04844 0.05158 0.05251 0.05269 0.05269 0.05724 0.05769 0.08047 0.08202 0.08215 0.08263 0.09564 0.09671 0.11070 0.11320 0.12105 0.12108 0.12141 0.12143 0.12948 0.13291 0.13575 0.13575 0.15410 0.16000 0.20330 0.21699 0.21862 0.21895 0.21903 0.21931 0.21952 0.22678 0.23227 0.25000 0.25000 0.25426 0.26765 0.28789 0.29246 0.29428 0.29456 0.29462 0.30695 0.32229 0.32242 0.32260 0.32309 0.32406 0.32586 0.32586 0.32617 0.32617 0.32628 0.32686 0.32687 0.32688 0.32977 0.33308 0.33308 0.33308 0.33571 0.38411 0.39743 0.45131 0.48722 0.48854 0.48958 0.86419 1.01291 RFO step: Lambda=-2.81754377D-07. 1 2 3 0.00117474 0.00000122 0.00000000 0.00000133 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.77341 2.77341 2.65731 1.88212 2.65731 1.88212 2.36252 2.36252 2.91847 2.89464 2.09280 2.09275 2.91847 2.89464 2.09275 2.09280 2.91009 2.09210 2.09169 2.91009 2.09210 2.09169 2.10577 2.10575 2.10577 2.10575 2.86477 2.09401 2.09273 2.86477 2.09401 2.09273 1.96517 1.90298 1.90298 1.95788 1.92585 1.92642 1.89361 1.89364 1.86354 1.95788 1.92642 1.92585 1.89364 1.89361 1.86354 1.94938 1.92283 1.92398 1.90742 1.90690 1.85065 1.94938 1.92283 1.92398 1.90742 1.90690 1.85065 1.87893 1.91993 1.91998 1.93227 1.93219 1.88091 1.87893 1.91993 1.91998 1.93228 1.93219 1.88091 1.97368 1.93755 1.94177 1.87973 1.88379 1.84114 1.97368 1.93755 1.94177 1.87973 1.88379 1.84114 2.12426 1.93591 2.22301 2.12426 1.93591 2.22301 3.14103 -1.03521 1.03416 3.14104 -1.03520 1.03416 0.00323 -3.13576 0.00323 -3.13577 -3.14040 -1.01711 1.01936 1.02921 -3.13069 -1.09421 -1.02639 1.09690 3.13337 -3.14139 1.04263 -1.04221 -1.00936 -3.10853 1.08982 1.00902 -1.09015 3.10820 -3.14040 -1.01711 1.01936 -1.02639 1.09690 3.13338 1.02921 -3.13069 -1.09421 -3.14139 1.04263 -1.04220 1.00902 -1.09015 3.10821 -1.00936 -3.10853 1.08983 -3.12856 -1.01352 1.03120 1.02246 3.13750 -1.10096 -0.99531 1.11973 -3.11873 -3.12856 -1.01352 1.03120 1.02246 3.13750 -1.10096 -0.99531 1.11973 -3.11873 -3.10280 0.04157 1.03297 -2.10584 -0.94709 2.19728 -3.10280 0.04156 1.03297 -2.10585 -0.94709 2.19728 -0.00009 -0.00009 -0.00009 -0.00004 -0.00009 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00009 0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00009 -0.00002 -0.00007 0.00009 -0.00002 -0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00018 -0.00018 -0.00019 -0.00008 -0.00019 -0.00008 0.00001 0.00001 0.00006 -0.00019 0.00000 0.00000 0.00006 -0.00019 0.00000 0.00000 0.00011 0.00000 0.00001 0.00011 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00020 -0.00002 0.00000 -0.00020 -0.00002 0.00000 0.00031 0.00010 0.00010 -0.00004 0.00001 0.00000 0.00003 0.00004 -0.00004 -0.00004 0.00000 0.00001 0.00004 0.00003 -0.00004 0.00006 -0.00007 -0.00009 0.00005 0.00007 -0.00002 0.00006 -0.00007 -0.00009 0.00005 0.00007 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0.00003 0.00004 -0.00001 0.00024 0.00004 0.00003 -0.00006 0.00002 0.00002 -0.00006 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00008 -0.00002 0.00005 0.00008 -0.00002 0.00005 0.00029 0.00074 0.00074 0.00003 -0.00002 -0.00004 0.00006 0.00008 -0.00012 0.00003 -0.00004 -0.00002 0.00008 0.00006 -0.00012 0.00009 0.00003 -0.00003 -0.00008 -0.00005 0.00003 0.00009 0.00003 -0.00003 -0.00008 -0.00005 0.00003 0.00013 -0.00005 -0.00006 0.00002 0.00001 -0.00005 0.00013 -0.00005 -0.00006 0.00002 0.00001 -0.00005 0.00020 -0.00012 -0.00031 0.00030 0.00010 -0.00018 0.00020 -0.00012 -0.00031 0.00030 0.00010 -0.00018 0.00004 0.00014 -0.00018 0.00004 0.00014 -0.00018 0.00008 0.00015 0.00002 0.00008 0.00015 0.00002 -0.00016 -0.00024 -0.00016 -0.00024 0.00000 -0.00002 0.00002 -0.00008 -0.00011 -0.00006 0.00010 0.00008 0.00012 0.00010 0.00007 0.00011 0.00014 0.00011 0.00015 0.00007 0.00005 0.00009 0.00000 -0.00002 0.00002 0.00010 0.00008 0.00012 -0.00008 -0.00011 -0.00007 0.00010 0.00007 0.00011 0.00007 0.00005 0.00009 0.00014 0.00011 0.00015 -0.00054 -0.00010 -0.00059 -0.00058 -0.00013 -0.00063 -0.00055 -0.00010 -0.00059 -0.00054 -0.00009 -0.00059 -0.00058 -0.00013 -0.00062 -0.00055 -0.00010 -0.00059 -0.00177 -0.00185 -0.00197 -0.00205 -0.00196 -0.00204 -0.00177 -0.00185 -0.00197 -0.00205 -0.00196 -0.00204 -0.00041 -0.00041 -0.00040 -0.00010 -0.00040 -0.00010 0.00002 0.00002 0.00005 0.00005 0.00004 0.00004 0.00005 0.00005 0.00004 0.00004 0.00005 0.00001 0.00003 0.00005 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00012 -0.00004 0.00005 -0.00012 -0.00004 0.00005 0.00059 0.00084 0.00084 -0.00001 -0.00001 -0.00004 0.00009 0.00012 -0.00016 -0.00001 -0.00004 -0.00001 0.00012 0.00009 -0.00016 0.00015 -0.00005 -0.00011 -0.00003 0.00002 0.00001 0.00015 -0.00005 -0.00011 -0.00003 0.00002 0.00001 -0.00005 0.00007 0.00007 -0.00011 -0.00012 0.00014 -0.00005 0.00007 0.00007 -0.00011 -0.00012 0.00014 0.00022 -0.00017 -0.00042 0.00049 0.00022 -0.00035 0.00022 -0.00017 -0.00042 0.00049 0.00022 -0.00035 0.00031 0.00001 -0.00032 0.00031 0.00001 -0.00032 0.00012 0.00000 0.00026 0.00012 0.00000 0.00026 -0.00016 -0.00039 -0.00016 -0.00039 0.00001 0.00005 -0.00003 -0.00009 -0.00006 -0.00014 0.00014 0.00017 0.00009 0.00016 0.00017 0.00014 0.00021 0.00021 0.00019 0.00014 0.00014 0.00012 0.00001 0.00004 -0.00003 0.00014 0.00017 0.00009 -0.00009 -0.00006 -0.00014 0.00016 0.00016 0.00014 0.00013 0.00014 0.00012 0.00020 0.00021 0.00019 -0.00065 0.00002 -0.00078 -0.00067 0.00000 -0.00080 -0.00068 -0.00001 -0.00082 -0.00065 0.00002 -0.00078 -0.00067 0.00000 -0.00080 -0.00068 -0.00001 -0.00081 -0.00213 -0.00238 -0.00242 -0.00266 -0.00236 -0.00260 -0.00213 -0.00238 -0.00242 -0.00266 -0.00236 -0.00260 2.77300 2.77300 2.65691 1.88202 2.65691 1.88202 2.36254 2.36254 2.91852 2.89470 2.09283 2.09279 2.91852 2.89470 2.09279 2.09283 2.91014 2.09211 2.09172 2.91014 2.09211 2.09172 2.10578 2.10575 2.10578 2.10575 2.86465 2.09398 2.09278 2.86465 2.09398 2.09278 1.96576 1.90382 1.90382 1.95788 1.92584 1.92638 1.89370 1.89376 1.86339 1.95788 1.92638 1.92584 1.89376 1.89370 1.86339 1.94953 1.92278 1.92386 1.90739 1.90692 1.85066 1.94953 1.92278 1.92386 1.90739 1.90692 1.85066 1.87888 1.92000 1.92005 1.93217 1.93207 1.88104 1.87888 1.92000 1.92005 1.93217 1.93207 1.88104 1.97390 1.93738 1.94135 1.88022 1.88401 1.84078 1.97390 1.93738 1.94135 1.88022 1.88401 1.84078 2.12457 1.93593 2.22268 2.12457 1.93593 2.22268 3.14116 -1.03520 1.03441 3.14116 -1.03520 1.03441 0.00307 -3.13615 0.00307 -3.13615 -3.14039 -1.01707 1.01933 1.02912 -3.13075 -1.09435 -1.02625 1.09707 3.13346 -3.14123 1.04279 -1.04206 -1.00916 -3.10832 1.09001 1.00915 -1.09001 3.10832 -3.14039 -1.01707 1.01933 -1.02625 1.09707 3.13346 1.02912 -3.13074 -1.09435 -3.14123 1.04279 -1.04206 1.00915 -1.09001 3.10832 -1.00916 -3.10832 1.09001 -3.12921 -1.01350 1.03042 1.02179 3.13750 -1.10176 -0.99599 1.11972 -3.11955 -3.12921 -1.01350 1.03042 1.02179 3.13750 -1.10176 -0.99599 1.11972 -3.11955 -3.10494 0.03919 1.03055 -2.10850 -0.94945 2.19468 -3.10494 0.03919 1.03055 -2.10851 -0.94945 2.19468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000026 0.006416 0.001175 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.944273e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 10 11 14 32 15 33 14 15 8 10 16 17 9 11 18 19 12 20 21 13 22 23 24 25 26 27 14 28 29 15 30 31 1.4676 1.4676 1.4062 0.996 1.4062 0.996 1.2502 1.2502 1.5444 1.5318 1.1075 1.1074 1.5444 1.5318 1.1074 1.1075 1.54 1.1071 1.1069 1.54 1.1071 1.1069 1.1143 1.1143 1.1143 1.1143 1.516 1.1081 1.1074 1.516 1.1081 1.1074 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 14 15 8 8 8 10 10 16 9 9 9 11 11 18 6 6 6 12 12 20 7 7 7 13 13 22 1 1 1 6 6 24 1 1 1 7 7 26 8 8 8 14 14 28 9 9 9 15 15 30 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 11 32 33 10 16 17 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 4 12 12 5 13 13 112.596 109.0325 109.0326 112.1784 110.3431 110.3759 108.4958 108.4976 106.7731 112.1784 110.3759 110.3431 108.4977 108.4958 106.7731 111.6911 110.1698 110.2357 109.2872 109.2572 106.0344 111.6911 110.1698 110.2357 109.2872 109.2572 106.0344 107.6546 110.0037 110.007 110.7112 110.7065 107.7681 107.6546 110.0037 110.007 110.7112 110.7065 107.7681 113.0835 111.0134 111.2552 107.7007 107.9334 105.4893 113.0835 111.0134 111.2552 107.7007 107.9334 105.4893 121.7111 110.9197 127.369 121.7111 110.9197 127.369 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 11 11 11 10 10 10 32 32 33 33 10 10 10 16 16 16 17 17 17 8 8 8 16 16 16 17 17 17 11 11 11 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 28 28 29 29 9 9 30 30 31 1 1 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 10 10 10 11 11 11 14 14 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 6 24 25 7 26 27 4 12 5 13 12 20 21 12 20 21 12 20 21 1 24 25 1 24 25 1 24 25 13 22 23 13 22 23 13 22 23 1 26 27 1 26 27 1 26 27 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 2 4 2 4 2 4 3 5 3 5 3 179.968 -59.313 59.2528 179.9681 -59.3128 59.2529 0.1853 -179.6661 0.1853 -179.6661 -179.9319 -58.2764 58.405 58.9693 -179.3752 -62.6938 -58.8078 62.8477 179.5291 -179.9886 59.738 -59.7141 -57.8323 -178.1056 62.4422 57.8124 -62.4609 178.0869 -179.9318 -58.2763 58.4051 -58.8077 62.8478 179.5292 58.9694 -179.3751 -62.6937 -179.9885 59.7382 -59.7139 57.8126 -62.4608 178.0871 -57.8322 -178.1055 62.4424 -179.2534 -58.0706 59.0835 58.5828 179.7655 -63.0803 -57.0269 64.1558 -178.6901 -179.2534 -58.0707 59.0834 58.5827 179.7654 -63.0804 -57.027 64.1557 -178.6902 -177.7775 2.3816 59.1849 -120.656 -54.2642 125.8949 -177.7776 2.3815 59.1848 -120.6561 -54.2643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,14,15,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.204221 0.000000 7.204221 14.263783 0.000000 6.600529 2.236234 13.802719 0.000000 6.600529 13.802717 2.236234 13.008080 0.000000 2.333869 4.871912 9.481062 4.409032 8.931362 0.000000 2.333870 9.481064 4.871911 8.931363 4.409032 4.638109 0.000000 3.722618 3.708200 10.925140 2.896986 10.232260 1.529579 6.056447 0.000000 3.722618 10.925140 3.708199 10.232261 2.896986 6.056446 1.529579 7.404084 0.000000 1.448734 6.190910 8.538392 5.302401 7.723140 1.529948 3.685675 2.522318 4.930587 0.000000 1.448734 8.538392 6.190910 7.723140 5.302401 3.685674 1.529949 4.930586 2.522319 2.424148 0.000000 4.855762 2.348922 11.946651 2.466912 11.454569 2.523315 7.140217 1.531934 8.577254 3.882930 6.196440 0.000000 4.855762 11.946652 2.348921 11.454570 2.466912 7.140217 2.523314 8.577254 1.531934 6.196440 3.882931 9.619350 0.000000 6.166399 1.380792 13.334495 1.207191 12.723008 3.854091 8.488462 2.500523 9.877451 5.022749 7.424553 1.497624 10.994286 0.000000 6.166400 13.334495 1.380792 12.723009 1.207191 8.488461 3.854091 9.877450 2.500523 7.424553 5.022750 10.994285 1.497623 12.332620 0.000000 2.536279 5.029090 9.360546 4.842162 8.983328 1.109167 4.643356 2.188856 6.101780 2.164323 3.912218 2.775706 7.060897 4.165215 8.452398 0.000000 2.534332 5.011705 9.367680 4.870374 8.968239 1.109188 4.640642 2.188890 6.100798 2.164360 3.911763 2.774998 7.058795 4.172285 8.447690 1.761124 0.000000 2.534347 9.367706 5.011701 8.968262 4.870368 4.640659 1.109188 6.100819 2.188890 3.911775 2.164362 7.058818 2.774996 8.447713 4.172279 4.380661 4.717304 0.000000 2.536264 9.360521 5.029092 8.983305 4.842167 4.643337 1.109166 6.101757 2.188856 3.912206 2.164322 7.060874 2.775709 8.452375 4.165221 4.725475 4.380625 1.761124 0.000000 4.056717 3.996760 11.181486 2.853450 10.352511 2.181139 6.336805 1.109844 7.599564 2.762895 5.112659 2.173845 8.840429 2.740156 10.079385 3.109769 2.561978 6.564831 6.323591 0.000000 4.058913 4.017314 11.176434 2.804283 10.366823 2.181629 6.339771 1.110136 7.601473 2.764179 5.114236 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0.51107 0.27199 0.51148 0.27369 0.51107 0.27199 0.51913 0.29075 0.51912 0.29068 0.51913 0.29075 0.51912 0.29068 0.50327 0.24154 0.50335 0.24116 0.50327 0.24154 0.50335 0.24116 0.47312 0.15384 0.47312 0.15384 0.0000 -1.4219 0.0000 1.4219 -87.2588 -98.9558 -87.5538 0.0000 -0.9595 -0.0001 3.9973 -7.6997 3.7024 0.0000 -0.9595 -0.0001 0.0015 15.6919 0.0009 0.0002 -112.7625 0.0016 0.0002 4.9058 0.0002 -4.3124 -9894.1630 -445.8638 -134.5978 -0.0013 -60.3896 -0.0035 0.0011 -2.2922 0.0010 -2594.5053 -2038.3813 -84.9163 -0.0015 -1.1879 -0.0010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,14,15,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.380881 0.000000 7.380881 14.715942 0.000000 6.698276 2.321312 14.034438 0.000000 6.698276 14.034438 2.321312 13.020019 0.000000 2.421540 4.960108 9.785157 4.439273 9.091280 0.000000 2.421540 9.785157 4.960108 9.091280 4.439273 4.834722 0.000000 3.814979 3.784830 11.187383 2.909886 10.320962 1.544387 6.228813 0.000000 3.814979 11.187383 3.784830 10.320962 2.909886 6.228813 1.544387 7.531555 0.000000 1.467625 6.293667 8.691677 5.343832 7.768428 1.531780 3.761971 2.552943 4.990901 0.000000 1.467625 8.691677 6.293667 7.768428 5.343832 3.761971 1.531780 4.990901 2.552943 2.441935 0.000000 4.973460 2.407870 12.320235 2.482294 11.632734 2.552377 7.380940 1.539953 8.780062 3.919768 6.292074 0.000000 4.973460 12.320235 2.407870 11.632734 2.482294 7.380940 2.552377 8.780062 1.539953 6.292074 3.919768 9.920664 0.000000 6.310924 1.406187 13.690725 1.250193 12.870404 3.914610 8.732444 2.549554 10.070725 5.102092 7.537024 1.515970 11.283927 0.000000 6.310924 13.690725 1.406187 12.870404 1.250193 8.732445 3.914610 10.070725 2.549554 7.537024 5.102092 11.283927 1.515970 12.602924 0.000000 2.629718 5.104556 9.740354 4.865205 9.215606 1.107459 4.886533 2.191067 6.331462 2.156182 4.011068 2.799401 7.369681 4.212033 8.766284 0.000000 2.629573 5.092056 9.746690 4.892318 9.201525 1.107435 4.886321 2.191468 6.331409 2.156188 4.011308 2.798617 7.369772 4.219366 8.762755 1.777846 0.000000 2.629574 9.746690 5.092055 9.201525 4.892317 4.886322 1.107435 6.331410 2.191468 4.011309 2.156188 7.369772 2.798616 8.762755 4.219366 4.685012 5.010504 0.000000 2.629717 9.740353 5.104557 9.215606 4.865206 4.886532 1.107460 6.331461 2.191067 4.011067 2.156182 7.369681 2.799401 8.766284 4.212034 5.011486 4.685011 1.777846 0.000000 4.134496 4.072573 11.380576 2.858953 10.378561 2.188575 6.469193 1.107092 7.678489 2.795269 5.151083 2.173329 8.987501 2.787033 10.213525 3.107649 2.552836 6.750626 6.513564 0.000000 4.136022 4.086163 11.376716 2.811774 10.392940 2.189256 6.470871 1.106876 7.680312 2.797212 5.152773 2.172780 8.988961 2.774434 10.218253 2.552221 3.108335 6.515245 6.752215 1.768554 0.000000 4.134497 11.380575 4.072574 10.378560 2.858951 6.469193 2.188576 7.678489 1.107092 5.151083 2.795269 8.987501 2.173329 10.213525 2.787032 6.513565 6.750626 2.552837 3.107649 7.866859 7.667444 0.000000 4.136021 11.376716 4.086164 10.392940 2.811776 6.470871 2.189256 7.680312 1.106876 5.152774 2.797213 8.988961 2.172780 10.218253 2.774434 6.752215 6.515244 3.108335 2.552220 7.667444 7.870673 1.768554 0.000000 2.124743 6.509181 8.890009 5.358629 7.795701 2.189838 4.098513 2.814897 5.159597 1.114326 2.702854 4.242065 6.529059 5.264289 7.677236 3.092453 2.522475 4.603792 4.241433 2.598994 3.154658 5.382483 5.079840 0.000000 2.124774 6.519098 8.882858 5.333686 7.812480 2.189768 4.098637 2.814626 5.159580 1.114313 2.702425 4.242576 6.528835 5.258384 7.681225 2.522256 3.092391 4.242370 4.603699 3.152091 2.600912 5.078031 5.384059 1.800352 0.000000 2.124743 8.890008 6.509182 7.795699 5.358630 4.098512 2.189838 5.159595 2.814898 2.702853 1.114326 6.529058 4.242066 7.677234 5.264290 4.241431 4.603790 2.522474 3.092453 5.382483 5.079839 2.598995 3.154661 3.067480 2.482682 0.000000 2.124774 8.882860 6.519097 7.812482 5.333685 4.098639 2.189768 5.159581 2.814625 2.702426 1.114313 6.528837 4.242575 7.681227 5.258384 4.603701 4.242371 3.092392 2.522256 5.078033 5.384059 3.152088 2.600911 2.482685 3.066030 1.800352 0.000000 5.107420 2.639120 12.318733 3.161025 11.766633 2.801753 7.447117 2.196168 8.887604 4.231518 6.476972 1.108104 9.945671 2.132502 11.345144 2.592195 3.135841 7.270037 7.481537 3.102817 2.553507 9.056198 9.227304 4.796323 4.455420 6.655418 6.888552 0.000000 5.119478 2.604601 12.337183 3.188585 11.766537 2.813166 7.459811 2.198712 8.899232 4.239921 6.487562 1.107427 9.958989 2.135046 11.354818 3.152349 2.604115 7.495974 7.282830 2.550156 3.103767 9.237199 9.067368 4.459178 4.804126 6.898751 6.663406 1.763442 0.000000 5.107420 12.318734 2.639120 11.766634 3.161026 7.447118 2.801754 8.887604 2.196168 6.476973 4.231519 9.945672 1.108104 11.345145 2.132502 7.481538 7.270038 3.135841 2.592196 9.056199 9.227305 3.102817 2.553507 6.655421 6.888551 4.796324 4.455421 10.002115 9.860417 0.000000 5.119478 12.337181 2.604602 11.766536 3.188584 7.459810 2.813165 8.899231 2.198712 6.487561 4.239920 9.958988 1.107427 11.354817 2.135046 7.282829 7.495972 2.604113 3.152349 9.237199 9.067367 2.550156 3.103767 6.898751 6.663403 4.459177 4.804125 9.860415 10.031561 1.763442 0.000000 8.223747 0.995974 15.589015 2.391244 14.826780 5.806168 10.640765 4.512002 12.009411 7.060258 9.487285 3.274338 13.186419 1.970473 14.531172 5.992284 5.987340 10.628197 10.625499 4.677945 4.682428 12.166156 12.165455 7.208235 7.212430 9.635890 9.632781 3.547487 3.526471 13.209095 13.224205 0.000000 8.223747 15.589015 0.995974 14.826780 2.391244 10.640765 5.806168 12.009411 4.512002 9.487285 7.060258 13.186419 3.274338 14.531172 1.970473 10.625499 10.628197 5.987340 5.992285 12.166156 12.165454 4.677944 4.682428 9.635892 9.632779 7.208236 7.212430 13.209094 13.224207 3.547487 3.526472 16.446544 0.000000 3.6907405 0.0921861 0.0903559 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 6150 LenP2D= 19741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.58D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.626193813561 -766.764335226402 -0.138141412841 -766.895992151963 -0.131656925562 -765.916571959670 0.979420192294 -766.925413469417 -1.008841509748 -767.030934235053 -0.105520765635 -767.033987743127 -0.003053508074 -767.034169519287 -0.000181776160 -767.034193358606 -0.000023839320 -767.034302730758 -0.000109372151 -767.034302734364 -0.000000003606 -767.034302854251 -0.000000119887 -767.034302881948 -0.000000027697 -767.034302895551 -0.000000013602 -767.034302896025 -0.000000000475 -767.034302896046 -0.000000000021 -767.034302896050 -0.000000000004 -767.034302896 17 7.641240118830e+02 -3.631236404529e+03 1.182436177895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02671388e-06 -5.59438088e-01 -4.56876061e-06 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000000115 -0.005424456 -0.000000021 -0.014066102 -0.028292581 0.001723960 0.014066596 -0.028292649 -0.001724389 -0.005115046 0.070207349 -0.003623965 0.005115055 0.070207477 0.003623170 -0.002623561 0.004932314 0.000090778 0.002622926 0.004933067 -0.000091089 -0.001785854 0.001562035 -0.000545433 0.001785731 0.001561814 0.000545173 0.000633637 -0.016783224 -0.000010015 -0.000633216 -0.016784255 0.000009587 0.010925625 -0.000935269 0.000269754 -0.010925954 -0.000935473 -0.000270194 0.001181512 -0.052001260 0.002539604 -0.001181629 -0.052001258 -0.002536954 0.000415967 0.003187092 -0.000822155 0.000471149 0.003184857 0.000823339 -0.000471121 0.003184828 -0.000823268 -0.000415974 0.003186859 0.000822485 0.000047538 -0.001655729 -0.000574323 0.000054411 -0.001788715 0.000821306 -0.000047467 -0.001655681 0.000574224 -0.000054301 -0.001788633 -0.000821249 -0.004238559 0.005135107 0.003727330 -0.004230356 0.005133729 -0.003707232 0.004238492 0.005135210 -0.003727362 0.004230386 0.005134092 0.003707625 -0.002206969 0.003399397 0.001879690 -0.002465703 0.003489375 -0.002271977 0.002207310 0.003399750 -0.001880098 0.002465474 0.003489314 0.002271812 0.001953906 0.003937787 -0.000302609 -0.001954019 0.003937728 0.000302497 0.070207477 0.013739236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.048741117234 -767.048845002296 -0.000103885063 -767.048843101080 0.000001901217 -767.048845789788 -0.000002688709 -767.048845893582 -0.000000103793 -767.048845932522 -0.000000038941 -767.048845933078 -0.000000000555 -767.048845933123 -0.000000000045 -767.048845933116 0.000000000006 -767.048845933 9 7.634442378022e+02 -3.602681016732e+03 1.168528491270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.21258 0.01087 0.00668 -0.01440 -0.03126 0.02974 0.02796 -0.02877 0.03502 0.03772 0.02149 -0.00272 -0.00590 -0.00466 0.00351 -0.00274 -0.00078 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85936 0.94399 0.92018 0.93611 1.11258 1.35988 0.15625 0.37976 0.47201 1.13238 0.85936 0.95502 0.89067 0.99131 1.18311 1.26684 0.20551 0.41459 0.51812 1.13238 0.85936 0.95502 0.89067 0.99131 1.18311 1.26684 0.20551 0.41459 0.51812 1.13255 0.85916 0.97815 0.85269 1.30274 1.05856 1.01256 0.44321 0.21782 0.37406 1.13255 0.85916 0.97815 0.85269 1.30274 1.05856 1.01256 0.44321 0.21782 0.37406 1.17427 0.81421 0.72445 0.61804 0.85378 0.88252 0.93155 0.05016 0.12791 0.20549 1.17427 0.81421 0.72445 0.61804 0.85378 0.88252 0.93155 0.05016 0.12791 0.20549 1.17427 0.81430 0.72253 0.61874 0.84575 0.88366 0.93405 0.05790 0.10979 0.20502 1.17427 0.81430 0.72253 0.61874 0.84575 0.88366 0.93405 0.05790 0.10979 0.20502 1.17443 0.81416 0.74397 0.60921 0.76553 0.86132 0.95102 0.01635 0.12020 0.19987 1.17443 0.81416 0.74397 0.60921 0.76553 0.86132 0.95102 0.01635 0.12020 0.19987 1.17424 0.81420 0.72727 0.63500 0.84816 0.90429 0.93674 0.06527 0.14768 0.22965 1.17424 0.81420 0.72727 0.63500 0.84816 0.90429 0.93674 0.06527 0.14768 0.22965 1.17473 0.81393 0.81109 0.24703 0.86995 0.83916 0.69903 0.10671 0.07431 0.18970 1.17473 0.81393 0.81109 0.24703 0.86995 0.83916 0.69903 0.10671 0.07431 0.18970 0.51167 0.28014 0.51170 0.27987 0.51170 0.27987 0.51167 0.28014 0.51195 0.27478 0.51174 0.27274 0.51195 0.27478 0.51174 0.27274 0.51476 0.30136 0.51476 0.30118 0.51476 0.30136 0.51476 0.30118 0.50548 0.24081 0.50581 0.24004 0.50548 0.24081 0.50581 0.24004 0.47332 0.15062 0.47332 0.15062 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272517 -0.416929 -0.416929 -0.231511 -0.231511 -0.382387 -0.382387 -0.366023 -0.366023 -0.256055 -0.256055 -0.482498 -0.482498 0.174367 0.174367 0.208188 0.208435 0.208435 0.208188 0.213264 0.215524 0.213264 0.215524 0.183881 0.184063 0.183881 0.184063 0.253716 0.254156 0.253716 0.254155 0.376067 0.376067 0.00000 7.24349074e-08 -5.83931676e-01 8.87566339e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.4842 0.0000 1.4842 -83.2686 -101.3225 -87.8470 0.0000 -0.7077 0.0001 7.5441 -10.5098 2.9657 0.0000 -0.7077 0.0001 0.0009 4.0254 0.0017 0.0002 -96.7656 0.0008 0.0003 2.9709 0.0007 -4.2546 -10124.1268 -427.6113 -135.0952 0.0000 -34.1716 -0.0037 0.0004 -0.7980 0.0002 -2764.9287 -2136.4003 -82.2551 0.0025 -2.0662 -0.0009 0 -767.0488459 6.376E-9 4.617E-5 5.6088491,-7.8137637,2.2049146,0.000009,-0.5261231,0.0000379 C01 [X(C10H18O5)] 0. -0.5839317 0.0000009 @ 0.000000001 0.000132308 -0.000000018 0.000058860 0.000135344 -0.000029219 -0.000058887 0.000135337 0.000029222 0.000065013 0.000006430 0.000018945 -0.000065032 0.000006402 -0.000018944 -0.000009276 0.000043692 -0.000002268 0.000009281 0.000043687 0.000002279 0.000032214 -0.000050851 0.000004425 -0.000032213 -0.000050847 -0.000004419 0.000093381 -0.000032668 -0.000000088 -0.000093386 -0.000032662 0.000000105 -0.000098492 0.000071008 -0.000040597 0.000098518 0.000071018 0.000040597 -0.000138232 -0.000086829 0.000006923 0.000138249 -0.000086808 -0.000006923 0.000001239 -0.000018934 -0.000003152 -0.000002305 -0.000019046 0.000004364 0.000002288 -0.000019042 -0.000004367 -0.000001224 -0.000018936 0.000003149 -0.000001985 0.000002805 0.000005144 0.000005781 0.000003205 -0.000011165 0.000001981 0.000002798 -0.000005148 -0.000005778 0.000003210 0.000011162 -0.000008504 -0.000010451 0.000009156 -0.000009814 -0.000010082 -0.000010224 0.000008515 -0.000010453 -0.000009158 0.000009804 -0.000010083 0.000010222 0.000028636 -0.000021866 0.000033046 0.000038546 -0.000004554 0.000004592 -0.000028632 -0.000021870 -0.000033045 -0.000038541 -0.000004552 -0.000004594 0.000009022 -0.000073357 0.000007353 -0.000009027 -0.000073354 -0.000007354 200.10399999999993 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,14,15,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000253062 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.10399999999993 0 1 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,14,15,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18926.inp" -scrdir="/scratch/" chk=000253062-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 000253062 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000046 0.116850 0.020323 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.807010e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.6594615802 186 432 186 59 59 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,14,15,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.380880 0.000000 7.380881 14.715941 0.000000 6.698276 2.321312 14.034439 0.000000 6.698276 14.034438 2.321312 13.020019 0.000000 2.421540 4.960108 9.785157 4.439273 9.091280 0.000000 2.421540 9.785156 4.960109 9.091280 4.439273 4.834722 0.000000 3.814979 3.784829 11.187383 2.909886 10.320962 1.544387 6.228812 0.000000 3.814980 11.187383 3.784829 10.320963 2.909885 6.228813 1.544388 7.531556 0.000000 1.467624 6.293667 8.691676 5.343833 7.768427 1.531780 3.761970 2.552944 4.990901 0.000000 1.467625 8.691676 6.293667 7.768428 5.343832 3.761971 1.531780 4.990901 2.552944 2.441935 0.000000 4.973460 2.407870 12.320234 2.482294 11.632734 2.552377 7.380940 1.539953 8.780062 3.919768 6.292074 0.000000 4.973460 12.320235 2.407870 11.632735 2.482293 7.380940 2.552378 8.780062 1.539953 6.292074 3.919768 9.920664 0.000000 6.310925 1.406186 13.690726 1.250193 12.870404 3.914610 8.732445 2.549555 10.070726 5.102093 7.537025 1.515971 11.283928 0.000000 6.310924 13.690724 1.406187 12.870404 1.250193 8.732444 3.914609 10.070725 2.549554 7.537023 5.102091 11.283926 1.515969 12.602924 0.000000 2.629718 5.104556 9.740353 4.865205 9.215606 1.107458 4.886532 2.191066 6.331462 2.156182 4.011068 2.799400 7.369681 4.212034 8.766283 0.000000 2.629573 5.092055 9.746690 4.892318 9.201525 1.107436 4.886321 2.191468 6.331409 2.156189 4.011309 2.798617 7.369772 4.219367 8.762754 1.777846 0.000000 2.629574 9.746689 5.092055 9.201525 4.892317 4.886321 1.107436 6.331409 2.191468 4.011308 2.156188 7.369772 2.798617 8.762755 4.219365 4.685012 5.010504 0.000000 2.629717 9.740353 5.104557 9.215607 4.865206 4.886533 1.107459 6.331462 2.191066 4.011067 2.156182 7.369681 2.799401 8.766285 4.212033 5.011485 4.685012 1.777846 0.000000 4.134496 4.072573 11.380576 2.858953 10.378561 2.188576 6.469193 1.107093 7.678490 2.795270 5.151083 2.173329 8.987501 2.787034 10.213525 3.107649 2.552836 6.750626 6.513565 0.000000 4.136022 4.086163 11.376716 2.811774 10.392940 2.189257 6.470871 1.106877 7.680313 2.797213 5.152774 2.172780 8.988962 2.774434 10.218253 2.552222 3.108336 6.515244 6.752215 1.768555 0.000000 4.134497 11.380575 4.072573 10.378561 2.858950 6.469193 2.188576 7.678489 1.107092 5.151083 2.795269 8.987501 2.173328 10.213526 2.787032 6.513565 6.750626 2.552837 3.107649 7.866860 7.667445 0.000000 4.136021 11.376716 4.086163 10.392941 2.811775 6.470871 2.189256 7.680312 1.106876 5.152773 2.797212 8.988961 2.172780 10.218254 2.774434 6.752215 6.515244 3.108335 2.552220 7.667445 7.870673 1.768554 0.000000 2.124742 6.509181 8.890009 5.358630 7.795700 2.189839 4.098512 2.814897 5.159597 1.114327 2.702854 4.242065 6.529059 5.264290 7.677235 3.092452 2.522475 4.603791 4.241432 2.598995 3.154659 5.382483 5.079840 0.000000 2.124773 6.519098 8.882858 5.333686 7.812479 2.189768 4.098637 2.814627 5.159579 1.114313 2.702424 4.242576 6.528835 5.258385 7.681224 2.522256 3.092392 4.242369 4.603699 3.152092 2.600913 5.078031 5.384059 1.800352 0.000000 2.124743 8.890007 6.509181 7.795700 5.358629 4.098512 2.189838 5.159596 2.814898 2.702853 1.114326 6.529058 4.242066 7.677235 5.264289 4.241431 4.603790 2.522474 3.092453 5.382483 5.079839 2.598995 3.154661 3.067480 2.482682 0.000000 2.124774 8.882860 6.519096 7.812483 5.333684 4.098639 2.189766 5.159581 2.814625 2.702426 1.114312 6.528837 4.242575 7.681227 5.258383 4.603701 4.242372 3.092391 2.522256 5.078034 5.384060 3.152088 2.600911 2.482685 3.066029 1.800352 0.000000 5.107420 2.639120 12.318733 3.161026 11.766632 2.801753 7.447117 2.196168 8.887604 4.231518 6.476972 1.108105 9.945672 2.132503 11.345143 2.592195 3.135842 7.270036 7.481537 3.102818 2.553508 9.056199 9.227304 4.796323 4.455421 6.655418 6.888552 0.000000 5.119479 2.604601 12.337183 3.188584 11.766537 2.813166 7.459811 2.198711 8.899233 4.239921 6.487562 1.107428 9.958989 2.135046 11.354818 3.152349 2.604115 7.495974 7.282830 2.550155 3.103767 9.237200 9.067368 4.459179 4.804127 6.898751 6.663406 1.763443 0.000000 5.107420 12.318733 2.639120 11.766634 3.161027 7.447118 2.801754 8.887604 2.196168 6.476972 4.231518 9.945672 1.108105 11.345145 2.132502 7.481537 7.270037 3.135841 2.592195 9.056199 9.227305 3.102817 2.553507 6.655420 6.888550 4.796324 4.455420 10.002115 9.860417 0.000000 5.119478 12.337181 2.604602 11.766536 3.188584 7.459810 2.813166 8.899232 2.198712 6.487560 4.239920 9.958988 1.107428 11.354818 2.135045 7.282829 7.495973 2.604114 3.152349 9.237199 9.067367 2.550156 3.103767 6.898751 6.663403 4.459178 4.804124 9.860415 10.031562 1.763442 0.000000 8.223747 0.995974 15.589015 2.391244 14.826779 5.806168 10.640764 4.512002 12.009411 7.060259 9.487285 3.274338 13.186419 1.970472 14.531171 5.992284 5.987340 10.628197 10.625499 4.677944 4.682428 12.166156 12.165454 7.208235 7.212431 9.635890 9.632781 3.547488 3.526470 13.209095 13.224205 0.000000 8.223747 15.589015 0.995974 14.826781 2.391245 10.640765 5.806169 12.009411 4.512002 9.487285 7.060259 13.186419 3.274339 14.531173 1.970474 10.625499 10.628198 5.987340 5.992285 12.166157 12.165455 4.677944 4.682429 9.635892 9.632779 7.208236 7.212430 13.209095 13.224208 3.547488 3.526472 16.446544 0.000000 C10H18O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.10399999999993 AuxInfo=1/0/N:8,9,6,7,12,13,10,11,14,15,2,4,3,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:9.3,10.3,12.1,14.1/rA:33OOOO1O1CCCCCCCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s1s6;s1s7;s8;s9;s2s4s12;s3s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6907408 0.0921861 0.0903559 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= 8001 NPrTT= 40272 LenC2= 6150 LenP2D= 19741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.58D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -766.639668985357 -766.767574841561 -0.127905856205 -766.850174903936 -0.082600062375 -766.133959276856 0.716215627080 -766.990352446722 -0.856393169865 -767.033637039378 -0.043284592656 -767.048052087723 -0.014415048345 -767.048554819855 -0.000502732132 -767.048574734494 -0.000019914639 -767.048845745893 -0.000271011399 -767.048845507794 0.000000238099 -767.048845886375 -0.000000378581 -767.048845909739 -0.000000023364 -767.048845921599 -0.000000011860 -767.048845922045 -0.000000000446 -767.048845922050 -0.000000000005 -767.048845922041 0.000000000009 -767.048845922 17 7.634442372514e+02 -3.602681053885e+03 1.168528509131e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511411. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.49D-15 1.00D-09 XBig12= 1.59D+02 5.21D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.49D-15 1.00D-09 XBig12= 1.22D+02 2.63D+00. 99 vectors produced by pass 2 Test12= 7.49D-15 1.00D-09 XBig12= 3.94D-01 1.04D-01. 99 vectors produced by pass 3 Test12= 7.49D-15 1.00D-09 XBig12= 3.42D-04 1.97D-03. 52 vectors produced by pass 4 Test12= 7.49D-15 1.00D-09 XBig12= 2.97D-08 1.86D-05. 7 vectors produced by pass 5 Test12= 7.49D-15 1.00D-09 XBig12= 4.60D-12 3.07D-07. 1 vectors produced by pass 6 Test12= 7.49D-15 1.00D-09 XBig12= 9.53D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.349 0.000 116.740 0.317 0.000 87.420 202.245 0.000 237.026 0.753 0.000 146.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1191.800S 2018-02-15T11:12:22.000+01:00 -18.81217 -18.81217 -18.77066 -18.77066 -18.75750 -10.04123 -10.04123 -9.94073 -9.94072 -9.92142 -9.92142 -9.90401 -9.90401 -9.89691 -9.89691 -1.01839 -1.01838 -0.93861 -0.93860 -0.92717 -0.74276 -0.73674 -0.69681 -0.67192 -0.61777 -0.58853 -0.54571 -0.53909 -0.52447 -0.52049 -0.44905 -0.44760 -0.44667 -0.44238 -0.42905 -0.42404 -0.41496 -0.41325 -0.40534 -0.38062 -0.37574 -0.36067 -0.35744 -0.34619 -0.34106 -0.33019 -0.32961 -0.31638 -0.31366 -0.30809 -0.29500 -0.29307 -0.28817 -0.27838 -0.27823 -0.26367 -0.23644 -0.23636 -0.20202 -0.05377 -0.05376 0.03514 0.03614 0.05220 0.07617 0.08000 0.09024 0.09054 0.11765 0.12752 0.13077 0.13108 0.14004 0.14528 0.14643 0.15174 0.15604 0.16614 0.16906 0.17012 0.18487 0.18496 0.19580 0.19858 0.20693 0.20843 0.21026 0.22242 0.23515 0.23697 0.24392 0.25311 0.26818 0.27196 0.27424 0.27552 0.27736 0.28545 0.30220 0.30370 0.30859 0.33408 0.33468 0.34615 0.36245 0.37402 0.37893 0.38468 0.39833 0.41349 0.42460 0.43987 0.44037 0.44151 0.46334 0.46702 0.47813 0.49497 0.50033 0.52098 0.52166 0.54140 0.58146 0.60002 0.61581 0.64205 0.64623 0.65310 0.71159 0.71773 0.77953 0.78054 0.79890 0.80146 0.82613 0.83692 0.85706 0.85929 0.87114 0.87390 0.88940 0.90940 0.92162 0.94885 0.96821 0.97131 0.97891 0.98260 1.00513 1.00910 1.02609 1.06860 1.08222 1.09196 1.11449 1.11955 1.14781 1.16066 1.17187 1.18402 1.18666 1.21999 1.25052 1.33281 1.42705 1.46679 1.56148 1.56220 1.67338 1.67806 1.77626 22.37624 22.38874 22.50035 22.52248 22.56779 22.58583 22.63443 22.65299 22.66015 22.67253 41.44861 41.45025 41.51809 41.51916 41.54811 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272517 -0.416928 -0.416929 -0.231511 -0.231512 -0.382387 -0.382387 -0.366022 -0.366023 -0.256055 -0.256056 -0.482498 -0.482498 0.174367 0.174368 0.208189 0.208435 0.208435 0.208189 0.213264 0.215524 0.213264 0.215525 0.183880 0.184063 0.183881 0.184063 0.253716 0.254155 0.253716 0.254155 0.376067 0.376067 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 O O O O C C C C C C C C C C -0.272517 -0.040861 -0.040862 -0.231511 -0.231512 0.034237 0.034237 0.062766 0.062766 0.111887 0.111888 0.025373 0.025373 0.174367 0.174368 0.00000 2.52571589e-07 5.83933543e-01 6.52081822e-08 1.73349071e+02 6.31079975e-06 1.16739692e+02 3.17272754e-01 1.03836983e-05 8.74197187e+01 -0.0001 0.0011 0.0012 4.3496 5.5791 12.5367 15.7309 18.9646 29.8152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6744 17.6127 29.8151 34.5844 46.3467 63.8424 78.2827 79.9032 109.6415 116.2299 128.9944 137.5456 148.6977 172.0430 219.5531 303.6409 313.6495 426.2471 441.3894 490.8539 501.7124 502.5831 511.7463 589.2835 594.3503 637.7092 637.8593 737.3099 737.7624 797.3991 804.0504 857.2092 860.1694 911.1306 914.3464 920.4154 1015.2827 1023.4866 1029.7493 1064.2066 1069.6581 1076.6265 1077.2743 1098.0561 1102.5815 1109.0607 1117.9979 1151.3823 1171.7030 1230.0929 1234.5054 1236.2375 1240.2524 1264.6749 1271.2350 1276.1167 1279.7614 1287.5651 1288.1821 1323.4398 1335.0238 1363.4905 1377.3992 1377.4906 1412.9415 1438.8142 1438.9144 1467.4000 1469.8855 1473.6226 1480.2929 1486.8193 1495.4625 1669.1443 1669.3684 2903.3570 2914.1003 2953.4926 2954.9394 2985.2937 2985.7684 2989.2097 2989.3050 2998.0990 2998.3151 3027.0414 3027.1861 3043.0317 3043.2496 3066.7531 3067.1842 3511.2291 3511.2386 11.0940 6.4149 6.6841 2.5368 3.8466 1.6973 5.3015 3.7962 1.8577 2.4295 7.7083 1.9721 3.1318 5.8695 5.7875 5.4471 4.7782 4.3654 4.2295 3.3147 1.8033 1.8249 3.9078 4.6341 4.5829 1.3229 1.3226 1.1310 1.1351 1.2370 1.2553 4.8435 4.6440 1.3316 7.0721 1.3104 4.1271 3.2658 3.7915 2.6288 3.9150 3.1338 2.4844 2.6262 1.6592 1.6176 3.1253 1.1847 1.3208 1.3285 1.3874 1.2713 1.2664 1.4951 1.5238 1.1018 1.0921 1.0946 1.1043 1.4234 1.6220 1.4961 1.8491 1.8509 1.4971 1.0849 1.0850 1.0744 1.0744 1.0886 1.0909 1.0942 1.0836 8.2256 8.2351 1.0548 1.0546 1.1048 1.1064 1.0601 1.0603 1.0611 1.0611 1.0591 1.0591 1.0990 1.0989 1.1018 1.1017 1.1038 1.1037 1.0639 1.0639 0.0016 0.0012 0.0035 0.0018 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