Gaussian 09 GINC-KIMIK2032 CBGUSER 000275898 EM64L-G09RevD.01 19-Mar-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 208.17059999999992 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,9,2,3,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.1/rA:29O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s1s3;s7s8;s5;s6;s7;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19088.inp" -scrdir="/scratch/" chk=000275898.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275898 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 8 4 5 7 18 4 6 8 19 20 21 6 10 11 9 12 9 13 14 22 15 23 16 24 17 25 15 26 27 17 28 29 1.2098 1.5609 1.5214 1.517 1.1045 1.5545 1.5151 1.5384 1.1055 1.1013 1.0994 1.4255 1.3805 1.381 1.4152 1.3965 1.4967 1.3998 1.4115 1.0865 1.4112 1.0876 1.4006 1.088 1.3987 1.0942 1.392 1.089 1.0891 1.3971 1.0903 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 20 2 2 6 3 3 5 2 2 9 1 1 3 7 7 8 5 5 14 6 6 15 7 7 16 9 9 17 10 10 15 11 11 14 12 12 17 13 13 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 7 18 7 18 18 6 8 19 8 19 19 3 20 21 20 21 21 6 10 10 5 11 11 9 12 12 3 9 9 8 13 13 14 22 22 15 23 23 16 24 24 17 25 25 15 26 26 14 27 27 17 28 28 16 29 29 101.4609 107.1045 113.0211 107.7639 113.6701 112.9841 101.9412 107.1558 113.9658 107.9852 114.0483 111.1062 100.6157 111.5706 112.9978 111.358 113.2301 107.1167 108.5849 130.4865 120.9276 108.7425 130.2692 120.9881 118.5392 121.573 119.8862 121.4267 123.1587 115.4119 120.9251 119.7113 119.3636 118.0518 121.6157 120.3322 118.021 121.5145 120.4641 119.8397 120.3417 119.8182 120.1788 119.2023 120.6189 121.0134 119.0619 119.9246 120.9974 119.0442 119.9584 120.4934 119.6039 119.9027 119.8905 119.9147 120.1948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 5 5 5 7 7 7 18 18 18 4 4 7 7 18 18 4 4 5 5 18 18 6 6 6 8 8 8 19 19 19 4 4 8 8 19 19 4 4 6 6 19 19 2 2 10 10 2 2 6 6 3 3 5 5 2 2 12 12 2 2 9 9 1 1 3 3 7 7 8 8 5 5 22 22 6 6 23 23 7 7 24 24 9 9 25 25 10 10 26 26 12 12 28 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 3 20 21 3 20 21 3 20 21 6 10 6 10 6 10 9 12 9 12 9 12 2 20 21 2 20 21 2 20 21 5 11 5 11 5 11 1 9 1 9 1 9 3 11 3 11 14 22 14 22 15 23 15 23 8 13 8 13 16 24 16 24 7 13 7 13 17 25 17 25 15 26 15 26 14 27 14 27 17 28 17 28 16 29 16 29 11 27 11 27 13 29 13 29 -40.5341 77.6651 -161.5643 72.302 -169.4988 -48.7282 -162.6227 -44.4235 76.3471 26.3515 -154.0189 -85.9869 93.6427 147.9895 -32.381 -37.4903 142.9754 70.9845 -108.5498 -162.588 17.8777 40.3116 -78.043 161.1765 -72.9908 168.6547 47.8742 163.6665 45.3119 -75.4686 -25.4863 154.3363 87.197 -92.9803 -148.7855 31.0372 -140.7784 38.6436 110.0812 -70.4968 -15.6905 163.7315 -0.647 179.5108 179.6814 -0.1607 -179.6708 0.1558 -0.0801 179.7466 -179.5339 0.6742 0.2702 -179.5217 0.7068 -179.3932 -179.7508 0.1492 179.4399 -0.3288 -0.0882 -179.8569 178.2192 -1.6812 -1.1917 178.9079 -0.1269 179.8622 179.7747 -0.2363 0.2041 -179.919 -179.6248 0.2521 -0.1463 179.939 179.6479 -0.2669 0.0049 -179.9429 179.7748 -0.173 0.0439 179.975 -179.945 -0.0139 -0.0927 179.8213 -179.9685 -0.0545 0.0179 -179.9131 179.9654 0.0345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 41434 LenC2= 7524 LenP2D= 25955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.97D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00753 0.01177 0.01217 0.01294 0.01366 0.01472 0.01664 0.02017 0.02071 0.02079 0.02092 0.02098 0.02100 0.02108 0.02114 0.02117 0.02152 0.02185 0.02207 0.02258 0.03609 0.04317 0.04593 0.05013 0.05375 0.05464 0.06316 0.06599 0.07641 0.09080 0.10029 0.14346 0.15262 0.15994 0.16000 0.16000 0.16000 0.16000 0.16001 0.16020 0.19246 0.20899 0.21998 0.21999 0.22590 0.22706 0.23694 0.24164 0.24519 0.24624 0.24951 0.26809 0.28407 0.29862 0.30269 0.31053 0.33105 0.33195 0.33570 0.33724 0.34327 0.34781 0.34915 0.34930 0.34972 0.35010 0.35083 0.35208 0.35509 0.38801 0.41217 0.41728 0.42132 0.44105 0.45200 0.45701 0.45868 0.46552 0.47453 0.49375 0.81017 RFO step: Lambda=-8.64442008D-07. 1 2 0.00062712 0.00000035 0.00000792 0.00000791 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.38779 2.95232 2.91042 2.89303 2.08413 2.95147 2.90005 2.91886 2.08136 2.08820 2.08684 2.68270 2.65206 2.65431 2.70482 2.66725 2.84211 2.67768 2.68476 2.07132 2.68352 2.07028 2.67304 2.07225 2.66282 2.06982 2.67313 2.07087 2.07073 2.67630 2.07104 2.06966 1.75532 1.87999 1.99249 1.90511 1.98394 1.93652 1.76067 1.89165 2.01386 1.89610 1.99536 1.89893 1.75516 1.93380 1.96944 1.91729 1.97803 1.90626 1.89241 2.28032 2.10955 1.90019 2.27189 2.11073 2.07005 2.13683 2.07626 2.12501 2.13981 2.01834 2.10102 2.09653 2.08563 2.06822 2.11552 2.09945 2.06704 2.11302 2.10312 2.10551 2.08526 2.09241 2.10103 2.06164 2.12052 2.10508 2.08973 2.08837 2.10557 2.08888 2.08873 2.09936 2.09053 2.09329 2.08766 2.09924 2.09629 -0.74684 1.27996 -2.85949 1.24644 -3.00994 -0.86621 -2.87786 -0.85105 1.29268 0.48938 -2.69864 -1.48478 1.61038 2.62640 -0.56162 -0.66079 2.49139 1.23031 -1.90070 -2.85332 0.29886 0.73598 -1.30310 2.84251 -1.25378 2.99032 0.85274 2.89574 0.85666 -1.28092 -0.45634 2.71547 1.53007 -1.58130 -2.62875 0.54306 -2.48810 0.66007 1.89646 -1.23856 -0.28578 2.86238 -0.02123 3.09344 -3.12179 -0.00712 -3.09948 0.04439 -0.00921 3.13466 3.12644 -0.01906 0.01819 -3.12731 0.01709 -3.12609 -3.13471 0.00530 3.12564 -0.01789 -0.00534 3.13432 3.13321 -0.00681 -0.01501 3.12815 -0.00139 3.14029 3.13863 -0.00288 0.01417 -3.12942 -3.12968 0.00992 -0.01315 3.12820 3.13233 -0.00952 0.00147 3.14080 -3.13817 0.00115 -0.00253 3.14012 3.13897 -0.00157 -0.00302 3.13882 3.14057 -0.00078 0.00251 -3.14013 -3.13681 0.00374 0.00007 0.00006 -0.00013 0.00005 -0.00002 0.00006 0.00005 -0.00013 -0.00006 0.00000 -0.00001 0.00003 0.00006 0.00004 0.00010 0.00003 -0.00031 0.00002 -0.00006 -0.00003 -0.00005 -0.00003 0.00002 -0.00005 -0.00005 0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00004 -0.00006 0.00000 0.00007 -0.00001 0.00004 -0.00003 -0.00009 0.00002 0.00005 -0.00004 0.00004 -0.00001 0.00007 -0.00001 -0.00005 0.00004 -0.00002 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00003 -0.00012 0.00000 0.00012 -0.00002 -0.00006 0.00008 -0.00003 -0.00003 0.00006 -0.00005 -0.00003 0.00008 -0.00005 0.00004 0.00001 0.00002 -0.00003 0.00001 0.00004 0.00004 -0.00008 0.00002 0.00005 -0.00007 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00003 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0.00003 0.00018 0.00014 0.00027 0.00009 -0.00131 0.00005 -0.00024 -0.00009 -0.00022 -0.00010 0.00000 -0.00014 -0.00018 0.00001 0.00019 -0.00002 -0.00002 -0.00005 0.00000 -0.00004 -0.00041 0.00018 -0.00032 -0.00007 -0.00025 0.00078 -0.00025 0.00056 -0.00016 -0.00118 0.00004 0.00085 0.00007 0.00057 -0.00042 0.00091 -0.00042 -0.00059 0.00022 -0.00020 -0.00005 -0.00002 -0.00016 0.00019 0.00012 -0.00024 0.00012 -0.00063 -0.00003 0.00067 -0.00019 -0.00018 0.00038 -0.00017 -0.00027 0.00044 -0.00023 -0.00030 0.00052 -0.00017 0.00017 -0.00001 0.00008 -0.00027 0.00018 0.00018 0.00035 -0.00053 0.00007 0.00044 -0.00051 0.00010 0.00019 -0.00028 0.00005 0.00013 -0.00018 -0.00072 0.00058 -0.00007 -0.00092 0.00038 -0.00027 0.00000 0.00130 0.00065 0.00127 0.00054 0.00128 0.00056 0.00050 -0.00023 0.00015 -0.00028 -0.00027 -0.00070 -0.00009 -0.00052 -0.00005 -0.00109 -0.00071 0.00117 0.00013 0.00052 -0.00026 -0.00130 -0.00091 0.00090 0.00013 0.00098 0.00021 0.00124 0.00047 -0.00058 -0.00095 0.00000 -0.00038 0.00015 -0.00022 -0.00136 -0.00068 -0.00071 -0.00003 0.00042 0.00046 -0.00038 -0.00034 0.00141 -0.00015 0.00056 -0.00100 -0.00028 -0.00035 0.00013 0.00006 0.00043 0.00057 0.00000 0.00014 0.00034 0.00040 0.00071 0.00078 -0.00003 -0.00024 -0.00010 -0.00031 0.00025 -0.00004 0.00021 -0.00008 -0.00069 -0.00067 0.00087 0.00088 -0.00009 -0.00010 -0.00023 -0.00024 -0.00005 0.00026 0.00016 0.00048 0.00029 0.00027 0.00058 0.00056 0.00012 -0.00020 0.00013 -0.00019 2.38805 2.95251 2.90993 2.89325 2.08407 2.95186 2.90031 2.91810 2.08115 2.08819 2.08678 2.68274 2.65224 2.65445 2.70509 2.66734 2.84080 2.67773 2.68452 2.07122 2.68330 2.07018 2.67304 2.07211 2.66264 2.06983 2.67331 2.07085 2.07070 2.67625 2.07104 2.06963 1.75491 1.88016 1.99217 1.90504 1.98369 1.93730 1.76042 1.89221 2.01370 1.89492 1.99541 1.89978 1.75523 1.93437 1.96902 1.91820 1.97761 1.90566 1.89263 2.28012 2.10950 1.90017 2.27173 2.11092 2.07018 2.13659 2.07637 2.12438 2.13977 2.01901 2.10083 2.09635 2.08601 2.06805 2.11525 2.09989 2.06681 2.11272 2.10364 2.10535 2.08544 2.09240 2.10111 2.06137 2.12070 2.10526 2.09009 2.08784 2.10564 2.08933 2.08822 2.09946 2.09072 2.09300 2.08771 2.09937 2.09611 -0.74756 1.28054 -2.85956 1.24552 -3.00956 -0.86648 -2.87786 -0.84975 1.29333 0.49065 -2.69810 -1.48350 1.61094 2.62690 -0.56185 -0.66064 2.49110 1.23004 -1.90140 -2.85340 0.29834 0.73593 -1.30419 2.84180 -1.25261 2.99045 0.85326 2.89548 0.85536 -1.28184 -0.45544 2.71560 1.53105 -1.58110 -2.62751 0.54353 -2.48868 0.65911 1.89646 -1.23893 -0.28563 2.86216 -0.02259 3.09276 -3.12250 -0.00715 -3.09906 0.04484 -0.00959 3.13432 3.12785 -0.01921 0.01875 -3.12831 0.01681 -3.12644 -3.13458 0.00536 3.12607 -0.01732 -0.00534 3.13446 3.13355 -0.00640 -0.01430 3.12893 -0.00143 3.14004 3.13853 -0.00319 0.01442 -3.12946 -3.12947 0.00984 -0.01383 3.12753 3.13320 -0.00863 0.00138 3.14070 -3.13840 0.00091 -0.00258 3.14038 3.13914 -0.00109 -0.00273 3.13910 3.14114 -0.00021 0.00263 -3.14033 -3.13668 0.00354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000044 0.003031 0.000627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.223447e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 8 4 5 7 18 4 6 8 19 20 21 6 10 11 9 12 9 13 14 22 15 23 16 24 17 25 15 26 27 17 28 29 1.2636 1.5623 1.5401 1.5309 1.1029 1.5619 1.5346 1.5446 1.1014 1.105 1.1043 1.4196 1.4034 1.4046 1.4313 1.4114 1.504 1.417 1.4207 1.0961 1.4201 1.0955 1.4145 1.0966 1.4091 1.0953 1.4146 1.0959 1.0958 1.4162 1.0959 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-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 = 0.0001|-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 4 4 4 5 5 7 4 4 4 6 6 8 2 2 2 3 3 20 2 2 6 3 3 5 2 2 9 1 1 3 7 7 8 5 5 14 6 6 15 7 7 16 9 9 17 10 10 15 11 11 14 12 12 17 13 13 16 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 7 18 7 18 18 6 8 19 8 19 19 3 20 21 20 21 21 6 10 10 5 11 11 9 12 12 3 9 9 8 13 13 14 22 22 15 23 23 16 24 24 17 25 25 15 26 26 14 27 27 17 28 28 16 29 29 100.5723 107.7154 114.1615 109.1549 113.6715 110.9543 100.879 108.3838 115.3858 108.6385 114.3259 108.8008 100.5631 110.7984 112.8408 109.8528 113.3325 109.2206 108.4273 130.6526 120.8682 108.8726 130.1696 120.9358 118.6053 122.4313 118.9607 121.7544 122.602 115.6425 120.3797 120.1225 119.4977 118.5001 121.2103 120.2895 118.4329 121.0669 120.4998 120.6371 119.4767 119.8861 120.3801 118.1232 121.4967 120.6121 119.733 119.6548 120.6403 119.6843 119.6754 120.2847 119.7787 119.9365 119.6141 120.2774 120.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 5 5 5 7 7 7 18 18 18 4 4 7 7 18 18 4 4 5 5 18 18 6 6 6 8 8 8 19 19 19 4 4 8 8 19 19 4 4 6 6 19 19 2 2 10 10 2 2 6 6 3 3 5 5 2 2 12 12 2 2 9 9 1 1 3 3 7 7 8 8 5 5 22 22 6 6 23 23 7 7 24 24 9 9 25 25 10 10 26 26 12 12 28 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 3 20 21 3 20 21 3 20 21 6 10 6 10 6 10 9 12 9 12 9 12 2 20 21 2 20 21 2 20 21 5 11 5 11 5 11 1 9 1 9 1 9 3 11 3 11 14 22 14 22 15 23 15 23 8 13 8 13 16 24 16 24 7 13 7 13 17 25 17 25 15 26 15 26 14 27 14 27 17 28 17 28 16 29 16 29 11 27 11 27 13 29 13 -42.7909 73.3366 -163.8365 71.4156 -172.4569 -49.63 -164.8892 -48.7616 74.0653 28.0396 -154.6208 -85.0717 92.2679 150.4819 -32.1785 -37.8604 142.7459 70.4918 -108.9019 -163.483 17.1233 42.1688 -74.662 162.8637 -71.8364 171.3328 48.8585 165.9136 49.0829 -73.3914 -26.1465 155.5851 87.6663 -90.6021 -150.6164 31.1152 -142.5574 37.819 108.6594 -70.9642 -16.374 164.0025 -1.2164 177.241 -178.8652 -0.4078 -177.5872 2.5432 -0.5279 179.6025 179.1316 -1.0919 1.0419 -179.1815 0.9793 -179.1115 -179.6056 0.3036 179.0859 -1.0252 -0.3057 179.5832 179.5198 -0.3899 -0.8602 179.2301 -0.0799 179.9253 179.8301 -0.1648 0.812 -179.3024 -179.3172 0.5684 -0.7532 179.2326 179.469 -0.5453 0.0843 179.9545 -179.8041 0.0661 -0.1447 179.9154 179.8499 -0.09 -0.173 179.8413 179.9413 -0.0444 0.1441 -179.9159 -179.7259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,9,2,3,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.1/rA:29O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s1s3;s7s8;s5;s6;s7;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.117933 0.000000 2.402296 2.397276 0.000000 3.543003 1.560872 1.554544 0.000000 4.220980 1.521442 2.390704 2.386385 0.000000 3.334324 2.393579 1.515102 2.384700 1.425484 0.000000 3.644864 1.517044 2.889604 2.476009 2.454502 3.096182 0.000000 1.209827 2.909619 1.538350 2.488761 3.124624 2.470100 2.533776 0.000000 2.384248 2.521039 2.565683 2.803991 3.087500 3.101242 1.415200 1.496708 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13244 0.85921 0.97372 0.83892 1.23640 1.11732 1.05320 0.39346 0.23731 0.32311 1.17425 0.81398 0.71612 0.70931 0.87113 0.90293 0.88056 0.07228 0.23628 0.15104 1.17426 0.81395 0.71906 0.68240 0.87438 0.92671 0.85496 0.13574 0.20870 0.07793 1.17433 0.81414 0.72443 0.65912 0.93359 0.83056 0.88689 0.28837 0.07178 0.13017 1.17436 0.81379 0.75437 0.38809 0.84345 0.93373 0.82546 0.02292 -0.20626 0.06698 1.17435 0.81382 0.75292 0.38956 0.86309 0.90002 0.84477 0.02185 -0.18671 0.05918 1.17438 0.81371 0.75963 0.37670 0.86480 0.91371 0.81316 -0.03376 -0.17643 0.03880 1.17456 0.81363 0.79268 0.32246 0.86033 0.87189 0.76193 0.12946 0.07806 0.14044 1.17429 0.81374 0.75002 0.46823 0.88920 0.89725 0.85065 0.02817 -0.08077 0.08206 1.17432 0.81403 0.74928 0.55578 0.86665 0.94747 0.82878 0.15179 0.20317 0.18007 1.17433 0.81403 0.74996 0.56036 0.86793 0.94571 0.82674 0.15464 0.20122 0.17077 1.17433 0.81400 0.75183 0.54207 0.88307 0.92313 0.83506 0.11149 0.19540 0.21759 1.17437 0.81397 0.75520 0.55676 0.87301 0.93627 0.81255 0.09959 0.17381 0.18880 1.17439 0.81414 0.75559 0.51478 0.86228 0.93515 0.82201 0.12891 0.05543 0.16617 1.17439 0.81414 0.75539 0.51635 0.87286 0.91781 0.82933 0.18384 -0.04304 0.20813 1.17441 0.81409 0.75878 0.51609 0.88249 0.92160 0.80887 0.12048 0.09584 0.13352 1.17437 0.81413 0.75361 0.52968 0.89520 0.90224 0.83022 0.17047 -0.01781 0.19466 0.51598 0.21723 0.51150 0.20484 0.51520 0.24215 0.51523 0.24824 0.52036 0.23245 0.51880 0.22317 0.51966 0.23626 0.51186 0.20933 0.51921 0.25221 0.51898 0.25171 0.51860 0.24823 0.51862 0.24271 -0.0794 -3.1188 1.2910 3.3764 -89.8548 -98.7073 -95.1646 -5.2280 0.5006 1.5406 4.7208 -4.1317 -0.5891 -5.2280 0.5006 1.5406 17.9009 -44.5062 4.7511 -9.8462 -6.2297 -39.4490 -1.0686 5.7043 10.4504 -2.0815 -2644.6927 -1223.1583 -641.7559 -28.7337 -5.7136 -35.2991 9.5504 -15.1427 -13.9147 -593.1285 -530.9970 -299.7176 9.5065 12.9191 9.1873 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 0 208.17059999999992 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,9,2,3,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.1/rA:29O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s1s3;s7s8;s5;s6;s7;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.187606 0.000000 2.456954 2.403079 0.000000 3.630630 1.562301 1.561852 0.000000 4.294984 1.540127 2.404135 2.386570 0.000000 3.399841 2.401994 1.534640 2.387312 1.419624 0.000000 3.707667 1.530926 2.900630 2.498018 2.502605 3.126787 0.000000 1.263564 2.925361 1.544592 2.519287 3.158166 2.501203 2.547158 0.000000 2.430307 2.547680 2.580374 2.843526 3.143495 3.143389 1.431330 1.503980 0.000000 5.473205 2.675400 3.742527 3.736362 1.403409 2.455456 3.476955 4.410351 4.240346 0.000000 4.005286 3.743310 2.666255 3.739684 2.457311 1.404601 4.376426 3.455047 4.236523 2.861750 0.000000 4.877119 2.579448 4.311659 3.753925 3.529988 4.406046 1.411445 3.831557 2.448943 4.130277 5.571629 0.000000 2.887438 3.856262 3.889968 4.214114 4.427697 4.427769 2.468230 2.523571 1.416969 5.355008 5.350061 2.825893 0.000000 5.872235 3.918477 4.324835 4.711056 2.427086 2.809860 4.636201 5.015110 5.109513 1.420714 2.462732 5.362602 6.149984 0.000000 5.253084 4.328944 3.910493 4.712252 2.810789 2.426696 4.997736 4.629114 5.106834 2.462957 1.420057 5.971457 6.146500 1.414558 0.000000 5.114858 3.875274 5.197573 4.871398 4.707305 5.393782 2.455172 4.329471 2.825571 5.266675 6.454594 1.414514 2.442049 6.359555 6.878212 0.000000 4.295652 4.378258 5.031810 5.060408 5.076434 5.405822 2.848002 3.822507 2.452128 5.795461 6.362519 2.455010 1.409105 6.709190 6.957134 1.416236 0.000000 5.251288 1.102876 3.412223 2.251137 2.225365 3.333902 2.183507 3.990633 3.454979 2.954179 4.600455 2.707294 4.638920 4.326639 4.986594 4.111884 4.904373 0.000000 2.582390 3.420218 1.101409 2.264388 3.339407 2.227274 3.962812 2.166888 3.485381 4.599729 2.948261 5.371347 4.671785 4.981499 4.318873 6.201968 5.914806 4.351112 0.000000 4.500758 2.210857 2.198343 1.105029 2.732698 2.735202 3.469822 3.481071 3.933409 3.908314 3.916483 4.633721 5.315492 4.798932 4.802549 5.849292 6.136528 2.549222 2.553512 0.000000 3.694398 2.235996 2.241679 1.104307 3.384769 3.385114 2.697354 2.720838 2.902959 4.727204 4.729278 3.796167 4.090004 5.766021 5.766634 4.762327 4.886940 2.729691 2.747624 1.801121 0.000000 6.294925 2.984049 4.584859 4.283248 2.182930 3.454976 3.705844 5.165161 4.725643 1.096094 3.957798 4.005267 5.745773 2.188766 3.455313 5.169390 5.937485 2.889229 5.505998 4.434478 5.171569 0.000000 3.876277 4.580745 2.969190 4.284770 3.455002 2.182036 5.116312 3.658002 4.716168 3.957258 1.095544 6.379852 5.734440 3.455974 2.189968 7.160499 6.883954 5.502973 2.877293 4.443983 5.171040 5.053276 0.000000 5.840746 2.792602 4.927615 4.123968 3.747391 4.868444 2.172076 4.715837 3.444130 4.112794 6.030213 1.096590 3.922463 5.442656 6.263101 2.179256 3.446934 2.480462 5.994550 4.815388 4.223225 3.716636 6.937190 0.000000 2.543218 4.708400 4.221606 4.819056 5.142483 4.868633 3.447975 2.695721 2.161161 6.103841 5.627401 3.920798 1.095299 6.735780 6.526055 3.446258 2.190422 5.580252 4.803528 5.904258 4.657939 6.611149 5.813748 5.017375 0.000000 6.908161 4.840388 5.419155 5.739137 3.422127 3.905654 5.516210 6.068953 6.065210 2.182578 3.451347 6.066599 7.021613 1.095857 2.176195 7.021194 7.455526 5.102668 6.067964 5.778082 6.787519 2.517073 4.355848 6.028572 7.627981 0.000000 5.962157 5.422981 4.830806 5.740769 3.906519 3.421711 6.047989 5.500074 6.060783 3.451790 2.181397 6.999336 7.015682 2.176355 1.095780 7.837110 7.846209 6.074162 5.092228 5.783437 6.788293 4.354921 2.518765 7.301202 7.298193 2.499264 0.000000 6.190455 4.754900 6.261044 5.837609 5.586854 6.390676 3.444156 5.425409 3.921513 5.984889 7.427236 2.177568 3.435459 7.092905 7.736452 1.095947 2.180817 4.807586 7.277412 6.764374 5.699344 5.720075 8.175579 2.505224 4.356745 7.645745 8.678155 0.000000 4.962827 5.473441 6.014261 6.115096 6.131211 6.406241 3.943203 4.699789 3.445636 6.794137 7.281997 3.446901 2.177448 7.639905 7.857424 2.182061 1.095217 5.981343 6.838487 7.200525 5.883117 6.915243 7.739799 4.350387 2.533567 8.340175 8.689304 2.512562 0.000000 0.8119231 0.4174245 0.3515956 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= 189 189 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 41434 LenC2= 7513 LenP2D= 25836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.41D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.959081073123 -691.044746283341 -0.085665210217 -691.126324705172 -0.081578421831 -690.565778191157 0.560546514015 -691.147767739062 -0.581989547905 -691.204356142464 -0.056588403402 -691.205231791463 -0.000875648999 -691.205414928176 -0.000183136713 -691.205431928117 -0.000016999941 -691.205433416566 -0.000001488448 -691.205397908323 0.000035508243 -691.205398352291 -0.000000443968 -691.205398197027 0.000000155264 -691.205398455198 -0.000000258171 -691.205398461438 -0.000000006240 -691.205398462216 -0.000000000778 -691.205398462331 -0.000000000115 -691.205398462328 0.000000000003 -691.205398462 18 6.884490087164e+02 -3.861188008868e+03 1.354704840904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.12472874e-02 -1.22704778e+00 5.07926086e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016190499 0.068398376 -0.036939566 0.000487869 0.001724186 0.008019381 -0.000928534 0.003652872 0.008254675 -0.002191792 -0.002229068 0.002809305 -0.000486334 0.013975794 0.006719610 0.008162864 -0.009166777 0.011555537 -0.005656921 -0.004570596 0.008560132 -0.015995400 -0.052794576 0.033350832 -0.002834285 0.002365150 0.000340473 -0.002616622 -0.007963163 -0.003304653 -0.006318477 0.004683538 -0.007264680 0.000955810 -0.004041482 0.000612138 0.005820670 0.007431488 -0.007117235 -0.002111438 -0.013308103 -0.001851387 -0.007695926 0.008831087 -0.006783365 0.006002893 -0.011567053 0.000259886 0.007109815 0.005287726 -0.006973819 0.002294262 -0.000429509 -0.002577635 0.003483139 -0.000423739 -0.003641678 -0.004491439 -0.000718034 -0.000558873 0.004179679 0.000595091 0.000126403 0.001380176 -0.006039583 0.001661440 -0.001425547 0.005049536 -0.000830790 -0.001706029 -0.003970707 0.003268173 -0.001071699 0.001243965 0.000277702 -0.003213416 -0.003077586 -0.002169624 -0.003938070 -0.000002289 -0.002733939 0.002719409 -0.002965589 -0.000475482 0.003894843 0.000029045 -0.002592960 0.068398376 0.012022491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -691.211426050536 -691.213722699122 -0.002296648586 -691.213527802746 0.000194896376 -691.213769171706 -0.000241368960 -691.213771965897 -0.000002794191 -691.213796927932 -0.000024962035 -691.213797120939 -0.000000193007 -691.213797224474 -0.000000103534 -691.213797503921 -0.000000279447 -691.213797520553 -0.000000016631 -691.213797521693 -0.000000001141 -691.213797521837 -0.000000000143 -691.213797521889 -0.000000000052 -691.213797521894 -0.000000000005 -691.213797522 14 6.876708215959e+02 -3.836245138115e+03 1.342702693158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752887 -9.987612 -9.931149 -9.926903 -9.921717 -9.920557 -9.919557 -9.916333 -9.916327 -9.915859 -9.915578 -9.914510 -9.912180 -9.910611 -9.910080 -9.909455 -9.909170 -0.947464 -0.820057 -0.785608 -0.752493 -0.705252 -0.694001 -0.681518 -0.656242 -0.644432 -0.577004 -0.566865 -0.555244 -0.537581 -0.519416 -0.494487 -0.460860 -0.447575 -0.443623 -0.417267 -0.408556 -0.403885 -0.389624 -0.387338 -0.381722 -0.377903 -0.367768 -0.360268 -0.346362 -0.330142 -0.329949 -0.325216 -0.317878 -0.303885 -0.299585 -0.295175 -0.293083 -0.237262 -0.234499 -0.230991 -0.219932 -0.194835 -0.096798 -0.052332 -0.039063 -0.032792 -0.008120 0.076682 0.085847 0.094302 0.101620 0.106223 0.111686 0.118567 0.123594 0.126257 0.131900 0.141458 0.144947 0.151177 0.154557 0.159002 0.175380 0.179857 0.188962 0.193456 0.198932 0.211333 0.218633 0.220586 0.223185 0.232441 0.260303 0.264979 0.268428 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15.952369 15.955553 15.953473 15.954114 15.952889 15.955609 15.954272 15.957060 15.954794 15.956231 15.955285 15.955839 2.623533 1.409840 1.499333 1.457075 1.589798 1.643072 1.631240 1.607502 1.618335 1.513075 1.473989 1.445274 1.479116 1.447866 1.271105 1.129426 1.341664 1.242746 1.278755 1.321785 1.354058 1.259491 1.459140 1.282885 1.145532 1.656786 1.606803 1.333952 1.270269 1.256785 1.350499 1.258389 1.459915 1.395414 1.478248 1.522414 1.352624 1.226521 1.262900 1.371346 2.111263 1.752076 1.405922 1.455173 1.480616 1.752206 1.418978 1.510217 1.260044 1.274565 1.475388 1.344107 1.302283 1.093272 1.198674 1.195698 1.192105 1.304186 1.279031 1.253567 1.384262 1.561562 1.433443 1.289001 1.370519 1.359260 1.682736 1.177492 1.073405 1.187844 1.048213 1.245625 1.284970 1.334802 1.549654 1.502953 1.377694 1.613329 1.552667 1.649171 1.959720 2.060262 1.570589 1.645244 1.964362 1.633964 1.859176 1.497804 1.679104 1.849983 2.005404 1.880283 2.116910 1.628455 1.811722 1.822168 2.023258 1.931570 2.026900 1.849247 2.166580 1.994651 1.683791 2.597592 1.973819 2.078920 1.983143 1.987794 2.117665 1.926200 1.786841 2.163609 2.011452 2.440279 2.019676 2.389577 3.198455 2.344730 2.834173 2.006831 2.243577 2.360660 2.216252 2.438951 2.479878 2.274604 2.656696 2.382815 2.472931 2.400747 2.513348 2.801396 2.902465 2.920503 2.787416 2.866690 2.788999 2.844865 2.970728 2.925697 2.975157 3.041322 3.051079 2.917727 2.712542 2.655694 2.834193 2.949955 2.715404 2.716422 2.785801 3.141049 2.785766 2.767128 2.802099 2.866015 2.953822 2.907340 2.935460 5.180266 57.413826 57.406367 57.412373 57.407337 57.403884 57.406792 57.410234 57.403709 57.413052 57.393174 57.391152 57.388474 57.388482 57.397542 57.387246 57.389392 105.842803 6.876708215959D+02 PT1231.900S 2018-03-19T21:36:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.165083 -0.527880 -0.468106 -0.513367 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0.28245 0.29214 0.29858 0.30595 0.30947 0.32290 0.32611 0.33057 0.34139 0.34252 0.35549 0.35559 0.35815 0.36283 0.37119 0.37656 0.38397 0.39132 0.39749 0.40193 0.40832 0.41986 0.42300 0.42747 0.43915 0.44362 0.45385 0.46224 0.46903 0.48168 0.49191 0.49981 0.52225 0.52785 0.54248 0.54688 0.54980 0.55867 0.58490 0.59737 0.60748 0.61496 0.61882 0.62675 0.65318 0.66376 0.67777 0.70932 0.72170 0.72968 0.75412 0.79002 0.81800 0.83395 0.84364 0.85196 0.90705 0.91713 0.93013 0.93697 0.94085 0.94869 0.97092 0.98484 1.00933 1.02035 1.03239 1.05969 1.08698 1.11909 1.13455 1.14826 1.16980 1.18174 1.19821 1.21250 1.23869 1.25840 1.30520 1.31713 1.36453 1.40405 1.46927 1.48385 1.70587 22.26330 22.39119 22.50247 22.55316 22.57075 22.57355 22.58865 22.61254 22.66084 22.67498 22.68058 22.69176 22.69802 22.70208 22.77921 22.79866 41.55701 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75289 -9.98761 -9.93115 -9.92690 -9.92172 -9.92056 -9.91956 -9.91633 -9.91633 -9.91586 -9.91558 -9.91451 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85914 0.97704 0.86261 1.22978 1.08985 1.04504 0.40937 0.26124 0.33785 1.17428 0.81398 0.71584 0.71340 0.86085 0.90358 0.87642 0.06716 0.23487 0.15273 1.17429 0.81396 0.71889 0.68888 0.86548 0.92720 0.85030 0.12551 0.20542 0.08041 1.17434 0.81415 0.72460 0.66405 0.93375 0.82769 0.88209 0.29909 0.07054 0.12209 1.17439 0.81382 0.75272 0.41540 0.83756 0.92906 0.82056 0.02100 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0.51247 0.20187 0.51300 0.24687 0.51299 0.24769 0.51601 0.24350 0.51502 0.23233 0.51582 0.24720 0.51046 0.20913 0.51579 0.25837 0.51565 0.25770 0.51562 0.25385 0.51525 0.24927 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.204461 -0.513119 -0.450332 -0.512390 0.369896 0.347217 0.443407 0.051669 0.137337 -0.453726 -0.447773 -0.436974 -0.370759 -0.225612 -0.225339 -0.223564 -0.243823 0.264208 0.285658 0.240134 0.239326 0.240491 0.252649 0.236977 0.280405 0.225835 0.226651 0.230536 0.235477 0.00000 -4.39379494e-02 -1.32454320e+00 5.27815610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1117 -3.3667 1.3416 3.6258 -89.2364 -99.4353 -95.5201 -5.4660 0.6513 1.7425 5.4942 -4.7047 -0.7895 -5.4660 0.6513 1.7425 18.5698 -47.8022 4.1310 -10.4518 -8.2764 -42.1452 -1.3212 5.0741 11.2674 -2.1998 -2705.7887 -1248.8317 -658.3852 -32.9277 -1.8578 -40.0720 15.3153 -11.6690 -9.9185 -605.5930 -542.8336 -306.5856 12.0550 15.2320 8.1693 0 -691.2137975 4.677E-9 1.148E-4 4.0848104,-3.4978472,-0.5869632,-4.0638082,0.484246,1.2954919 C01 [X(C16H12O1)] -0.0439379 -1.3245432 0.5278156 @ -0.000020067 0.000078313 -0.000007497 0.000055851 -0.000162261 -0.000071009 0.000222481 0.000390651 -0.000037365 -0.000246046 -0.000049607 0.000034628 0.000142875 0.000078946 0.000180890 0.000039002 -0.000065632 -0.000115504 0.000011934 0.000019556 -0.000078177 0.000008247 -0.000560587 -0.000005983 -0.000166711 0.000457724 -0.000054348 -0.000104951 -0.000117047 -0.000073018 -0.000065354 0.000019111 -0.000163594 -0.000028344 -0.000103759 0.000087736 0.000089276 -0.000110757 0.000012118 0.000088821 -0.000075451 0.000104315 0.000011947 0.000129573 0.000038048 -0.000011249 0.000021677 0.000004679 -0.000037373 0.000030535 -0.000019794 -0.000074145 0.000044043 0.000023826 -0.000023318 -0.000084761 0.000028971 0.000083665 0.000025521 0.000086316 -0.000012606 0.000003690 0.000002751 0.000028039 0.000039549 0.000027826 0.000024404 -0.000014219 0.000055671 0.000014937 0.000033429 -0.000031920 -0.000024434 0.000004813 -0.000011577 -0.000020386 0.000034900 -0.000027217 -0.000011625 -0.000066825 0.000005165 0.000022629 0.000015982 -0.000012772 0.000002502 -0.000017110 0.000016833 208.17059999999992 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,9,2,3,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.1/rA:29O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s1s3;s7s8;s5;s6;s7;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000275898 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,9,2,3,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.1/rA:29O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s1s3;s7s8;s5;s6;s7;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19532.inp" -scrdir="/scratch/" chk=000275898-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000275898 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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| 0.000568 0.000116 0.002733 0.000884 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.442822e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.6578105665 194 456 194 58 58 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 29 29 29 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 0 208.17059999999992 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,9,2,3,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.1/rA:29O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s1s3;s7s8;s5;s6;s7;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.187606 0.000000 2.456953 2.403079 0.000000 3.630630 1.562300 1.561852 0.000000 4.294985 1.540126 2.404135 2.386570 0.000000 3.399841 2.401994 1.534641 2.387312 1.419625 0.000000 3.707667 1.530925 2.900630 2.498018 2.502605 3.126788 0.000000 1.263564 2.925360 1.544591 2.519287 3.158166 2.501203 2.547159 0.000000 2.430307 2.547680 2.580373 2.843526 3.143495 3.143389 1.431330 1.503980 0.000000 5.473205 2.675401 3.742527 3.736362 1.403410 2.455457 3.476956 4.410351 4.240346 0.000000 4.005285 3.743310 2.666255 3.739684 2.457312 1.404600 4.376426 3.455046 4.236523 2.861750 0.000000 4.877120 2.579448 4.311659 3.753925 3.529988 4.406047 1.411445 3.831557 2.448944 4.130278 5.571630 0.000000 2.887439 3.856262 3.889967 4.214114 4.427697 4.427770 2.468230 2.523572 1.416969 5.355009 5.350061 2.825893 0.000000 5.872234 3.918476 4.324835 4.711055 2.427086 2.809859 4.636201 5.015109 5.109512 1.420713 2.462732 5.362601 6.149984 0.000000 5.253084 4.328944 3.910494 4.712252 2.810789 2.426696 4.997736 4.629114 5.106834 2.462957 1.420058 5.971457 6.146501 1.414558 0.000000 5.114859 3.875274 5.197573 4.871398 4.707305 5.393782 2.455171 4.329471 2.825572 5.266676 6.454594 1.414514 2.442049 6.359555 6.878212 0.000000 4.295652 4.378258 5.031809 5.060408 5.076434 5.405823 2.848002 3.822507 2.452129 5.795462 6.362519 2.455011 1.409105 6.709190 6.957134 1.416236 0.000000 5.251288 1.102876 3.412223 2.251137 2.225365 3.333903 2.183507 3.990632 3.454979 2.954180 4.600456 2.707294 4.638919 4.326639 4.986594 4.111884 4.904373 0.000000 2.582391 3.420218 1.101409 2.264388 3.339408 2.227274 3.962813 2.166888 3.485381 4.599729 2.948261 5.371347 4.671786 4.981498 4.318874 6.201969 5.914807 4.351112 0.000000 4.500758 2.210858 2.198343 1.105029 2.732698 2.735202 3.469822 3.481071 3.933409 3.908315 3.916483 4.633721 5.315492 4.798931 4.802549 5.849292 6.136529 2.549222 2.553511 0.000000 3.694398 2.235996 2.241679 1.104308 3.384770 3.385115 2.697354 2.720838 2.902959 4.727205 4.729278 3.796167 4.090004 5.766021 5.766635 4.762327 4.886940 2.729691 2.747624 1.801122 0.000000 6.294924 2.984049 4.584859 4.283247 2.182929 3.454976 3.705844 5.165160 4.725642 1.096093 3.957798 4.005267 5.745773 2.188765 3.455312 5.169390 5.937485 2.889229 5.505998 4.434479 5.171569 0.000000 3.876276 4.580744 2.969190 4.284769 3.455002 2.182035 5.116312 3.658002 4.716168 3.957257 1.095543 6.379852 5.734440 3.455973 2.189968 7.160498 6.883954 5.502973 2.877293 4.443983 5.171040 5.053275 0.000000 5.840746 2.792602 4.927615 4.123967 3.747391 4.868444 2.172075 4.715836 3.444130 4.112794 6.030213 1.096589 3.922463 5.442656 6.263101 2.179256 3.446934 2.480462 5.994550 4.815389 4.223225 3.716636 6.937190 0.000000 2.543219 4.708401 4.221606 4.819057 5.142484 4.868634 3.447975 2.695722 2.161161 6.103841 5.627401 3.920798 1.095299 6.735780 6.526056 3.446258 2.190421 5.580252 4.803529 5.904258 4.657939 6.611148 5.813749 5.017374 0.000000 6.908161 4.840388 5.419156 5.739137 3.422127 3.905654 5.516210 6.068953 6.065210 2.182578 3.451348 6.066600 7.021613 1.095858 2.176195 7.021194 7.455526 5.102669 6.067965 5.778083 6.787520 2.517073 4.355848 6.028572 7.627981 0.000000 5.962157 5.422981 4.830806 5.740769 3.906519 3.421710 6.047989 5.500074 6.060782 3.451790 2.181397 6.999336 7.015682 2.176354 1.095780 7.837110 7.846209 6.074162 5.092228 5.783436 6.788293 4.354920 2.518765 7.301201 7.298193 2.499264 0.000000 6.190455 4.754900 6.261044 5.837609 5.586854 6.390677 3.444156 5.425409 3.921513 5.984890 7.427236 2.177568 3.435459 7.092905 7.736452 1.095948 2.180817 4.807586 7.277413 6.764374 5.699345 5.720075 8.175579 2.505224 4.356745 7.645745 8.678155 0.000000 4.962828 5.473442 6.014261 6.115097 6.131212 6.406242 3.943203 4.699789 3.445636 6.794138 7.281997 3.446901 2.177448 7.639905 7.857424 2.182061 1.095217 5.981343 6.838488 7.200525 5.883117 6.915244 7.739799 4.350387 2.533567 8.340176 8.689304 2.512563 0.000000 C16H12O 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 0 208.17059999999992 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,9,2,3,8,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.1/rA:29O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s1s3;s7s8;s5;s6;s7;s9;s10;s11s14;s12;s13s16;s2;s3;s4;s4;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8119231 0.4174245 0.3515956 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= 41434 LenC2= 7513 LenP2D= 25836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.41D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -690.979611542168 -691.057040520993 -0.077428978825 -691.106675935747 -0.049635414754 -690.685212256338 0.421463679409 -691.179518705843 -0.494306449505 -691.213360158708 -0.033841452865 -691.213712274908 -0.000352116200 -691.213768473598 -0.000056198690 -691.213786907270 -0.000018433672 -691.213799683998 -0.000012776728 -691.213799264975 0.000000419024 -691.213800210435 -0.000000945460 -691.213800297754 -0.000000087319 -691.213800371455 -0.000000073701 -691.213800373073 -0.000000001618 -691.213800373328 -0.000000000255 -691.213800373376 -0.000000000048 -691.213800373353 0.000000000024 -691.213800373 18 6.876708027499e+02 -3.836245056956e+03 1.342702643267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614057. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.76D-15 1.11D-09 XBig12= 4.44D+02 9.06D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.76D-15 1.11D-09 XBig12= 1.10D+02 1.63D+00. 87 vectors produced by pass 2 Test12= 8.76D-15 1.11D-09 XBig12= 5.67D-01 6.29D-02. 87 vectors produced by pass 3 Test12= 8.76D-15 1.11D-09 XBig12= 2.14D-04 1.00D-03. 67 vectors produced by pass 4 Test12= 8.76D-15 1.11D-09 XBig12= 3.43D-08 2.53D-05. 6 vectors produced by pass 5 Test12= 8.76D-15 1.11D-09 XBig12= 6.02D-12 1.56D-07. 3 vectors produced by pass 6 Test12= 8.76D-15 1.11D-09 XBig12= 1.83D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 424 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.582 -8.163 174.335 1.637 -8.077 119.348 328.592 -25.029 407.803 3.949 -41.881 225.973 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2034S 2018-03-19T21:44:51.000+01:00 -18.75289 -9.98761 -9.93115 -9.92690 -9.92172 -9.92056 -9.91956 -9.91633 -9.91633 -9.91586 -9.91558 -9.91451 -9.91218 -9.91061 -9.91008 -9.90945 -9.90917 -0.94746 -0.82006 -0.78561 -0.75249 -0.70525 -0.69400 -0.68152 -0.65624 -0.64443 -0.57700 -0.56687 -0.55524 -0.53758 -0.51942 -0.49449 -0.46086 -0.44758 -0.44362 -0.41727 -0.40856 -0.40389 -0.38962 -0.38734 -0.38172 -0.37790 -0.36777 -0.36027 -0.34636 -0.33014 -0.32995 -0.32522 -0.31788 -0.30389 -0.29959 -0.29517 -0.29308 -0.23726 -0.23450 -0.23099 -0.21993 -0.19483 -0.09680 -0.05233 -0.03906 -0.03279 -0.00812 0.07668 0.08585 0.09430 0.10162 0.10622 0.11169 0.11857 0.12359 0.12626 0.13190 0.14146 0.14495 0.15118 0.15456 0.15900 0.17538 0.17986 0.18896 0.19346 0.19893 0.21133 0.21863 0.22058 0.22318 0.23244 0.26030 0.26497 0.26843 0.27397 0.28245 0.29214 0.29858 0.30595 0.30947 0.32290 0.32611 0.33056 0.34139 0.34252 0.35549 0.35559 0.35815 0.36283 0.37119 0.37656 0.38397 0.39132 0.39749 0.40193 0.40832 0.41986 0.42300 0.42747 0.43915 0.44362 0.45385 0.46224 0.46903 0.48168 0.49190 0.49980 0.52225 0.52785 0.54248 0.54688 0.54979 0.55867 0.58490 0.59737 0.60749 0.61496 0.61882 0.62675 0.65318 0.66376 0.67777 0.70932 0.72170 0.72968 0.75412 0.79002 0.81799 0.83395 0.84364 0.85196 0.90705 0.91713 0.93013 0.93697 0.94085 0.94869 0.97092 0.98484 1.00933 1.02035 1.03239 1.05969 1.08698 1.11909 1.13455 1.14826 1.16980 1.18174 1.19821 1.21250 1.23869 1.25840 1.30520 1.31712 1.36453 1.40405 1.46927 1.48385 1.70587 22.26330 22.39119 22.50247 22.55316 22.57075 22.57355 22.58865 22.61254 22.66084 22.67498 22.68058 22.69176 22.69802 22.70208 22.77921 22.79866 41.55701 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.204455 -0.513093 -0.450332 -0.512420 0.369905 0.347207 0.443397 0.051656 0.137350 -0.453732 -0.447771 -0.436972 -0.370755 -0.225611 -0.225344 -0.223565 -0.243823 0.264202 0.285659 0.240139 0.239333 0.240495 0.252652 0.236975 0.280404 0.225835 0.226653 0.230535 0.235476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C C C C C C C C C C C -0.204455 -0.248892 -0.164673 -0.032948 0.369905 0.347207 0.443397 0.051656 0.137350 -0.213237 -0.195119 -0.199997 -0.090351 0.000224 0.001310 0.006970 -0.008347 0.00000 -3.49129738e-02 -1.32349325e+00 5.31101261e-01 1.94582465e+02 -8.16281771e+00 1.74334923e+02 1.63713165e+00 -8.07658719e+00 1.19347501e+02 -8.2000 -0.0009 -0.0007 -0.0003 9.2553 10.7020 57.9352 84.4113 125.3130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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