Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64808/Gau-7792.inp -scrdir=/home/scan-user-1/run/64808/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7793. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2847757.cx1b/rwf ---------------------------------------------- # opt=noeigen b3lyp/6-31g(d) geom=connectivity ---------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.00002 -0.19864 1.22773 C 0.00002 0.4502 0. H -0.00077 0.34919 2.14951 H 0.00076 -1.27093 1.28948 H -0.00033 1.52591 0. C 0.00002 -0.19864 -1.22773 H -0.00077 0.34919 -2.14951 H 0.00076 -1.27093 -1.28948 C -1.58141 -0.5238 -1.83945 C -1.69074 -1.24354 -0.65694 H -1.57171 -1.01374 -2.7932 H -1.50325 0.5474 -1.8327 H -1.76551 -2.31446 -0.72544 C -1.7103 -0.67136 0.60818 H -1.79738 -1.27209 1.49211 H -1.63862 0.39242 0.73804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 estimate D2E/DX2 ! ! R2 R(1,3) 1.0723 estimate D2E/DX2 ! ! R3 R(1,4) 1.0741 estimate D2E/DX2 ! ! R4 R(1,14) 1.8795 estimate D2E/DX2 ! ! R5 R(1,16) 1.8095 estimate D2E/DX2 ! ! R6 R(2,5) 1.0757 estimate D2E/DX2 ! ! R7 R(2,6) 1.3886 estimate D2E/DX2 ! ! R8 R(2,16) 1.7981 estimate D2E/DX2 ! ! R9 R(4,14) 1.9368 estimate D2E/DX2 ! ! R10 R(6,7) 1.0723 estimate D2E/DX2 ! ! R11 R(6,8) 1.0741 estimate D2E/DX2 ! ! R12 R(6,9) 1.7265 estimate D2E/DX2 ! ! R13 R(6,12) 1.7839 estimate D2E/DX2 ! ! R14 R(7,9) 1.8321 estimate D2E/DX2 ! ! R15 R(8,9) 1.8341 estimate D2E/DX2 ! ! R16 R(8,10) 1.8061 estimate D2E/DX2 ! ! R17 R(9,10) 1.3886 estimate D2E/DX2 ! ! R18 R(9,11) 1.0723 estimate D2E/DX2 ! ! R19 R(9,12) 1.0741 estimate D2E/DX2 ! ! R20 R(10,13) 1.0757 estimate D2E/DX2 ! ! R21 R(10,14) 1.3886 estimate D2E/DX2 ! ! R22 R(14,15) 1.0723 estimate D2E/DX2 ! ! R23 R(14,16) 1.0741 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4208 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1518 estimate D2E/DX2 ! ! A3 A(2,1,14) 79.9842 estimate D2E/DX2 ! ! A4 A(3,1,4) 117.4274 estimate D2E/DX2 ! ! A5 A(3,1,14) 114.2798 estimate D2E/DX2 ! ! A6 A(3,1,16) 93.7321 estimate D2E/DX2 ! ! A7 A(4,1,16) 110.0159 estimate D2E/DX2 ! ! A8 A(1,2,5) 117.8558 estimate D2E/DX2 ! ! A9 A(1,2,6) 124.2884 estimate D2E/DX2 ! ! A10 A(5,2,6) 117.8558 estimate D2E/DX2 ! ! A11 A(5,2,16) 91.8245 estimate D2E/DX2 ! ! A12 A(6,2,16) 110.3575 estimate D2E/DX2 ! ! A13 A(2,6,7) 121.4208 estimate D2E/DX2 ! ! A14 A(2,6,8) 121.1518 estimate D2E/DX2 ! ! A15 A(2,6,9) 113.6565 estimate D2E/DX2 ! ! A16 A(2,6,12) 95.9941 estimate D2E/DX2 ! ! A17 A(7,6,8) 117.4274 estimate D2E/DX2 ! ! A18 A(7,6,12) 59.6152 estimate D2E/DX2 ! ! A19 A(8,6,12) 113.4901 estimate D2E/DX2 ! ! A20 A(6,8,10) 87.9417 estimate D2E/DX2 ! ! A21 A(6,9,10) 82.416 estimate D2E/DX2 ! ! A22 A(6,9,11) 113.1359 estimate D2E/DX2 ! ! A23 A(7,9,8) 60.0406 estimate D2E/DX2 ! ! A24 A(7,9,10) 117.3234 estimate D2E/DX2 ! ! A25 A(7,9,11) 93.4044 estimate D2E/DX2 ! ! A26 A(7,9,12) 57.5247 estimate D2E/DX2 ! ! A27 A(8,9,11) 94.1738 estimate D2E/DX2 ! ! A28 A(8,9,12) 109.9749 estimate D2E/DX2 ! ! A29 A(10,9,11) 121.4208 estimate D2E/DX2 ! ! A30 A(10,9,12) 121.1518 estimate D2E/DX2 ! ! A31 A(11,9,12) 117.4274 estimate D2E/DX2 ! ! A32 A(8,10,13) 91.5873 estimate D2E/DX2 ! ! A33 A(8,10,14) 109.7861 estimate D2E/DX2 ! ! A34 A(9,10,13) 117.8558 estimate D2E/DX2 ! ! A35 A(9,10,14) 124.2884 estimate D2E/DX2 ! ! A36 A(13,10,14) 117.8558 estimate D2E/DX2 ! ! A37 A(1,14,10) 113.0251 estimate D2E/DX2 ! ! A38 A(1,14,15) 86.7365 estimate D2E/DX2 ! ! A39 A(4,14,10) 100.3974 estimate D2E/DX2 ! ! A40 A(4,14,15) 66.9425 estimate D2E/DX2 ! ! A41 A(4,14,16) 101.8359 estimate D2E/DX2 ! ! A42 A(10,14,15) 121.4208 estimate D2E/DX2 ! ! A43 A(10,14,16) 121.1518 estimate D2E/DX2 ! ! A44 A(15,14,16) 117.4274 estimate D2E/DX2 ! ! A45 A(2,16,14) 92.4656 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0285 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9504 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9751 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.046 estimate D2E/DX2 ! ! D5 D(14,1,2,5) 112.45 estimate D2E/DX2 ! ! D6 D(14,1,2,6) -67.5289 estimate D2E/DX2 ! ! D7 D(2,1,14,10) 53.0393 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 175.9366 estimate D2E/DX2 ! ! D9 D(3,1,14,10) 173.1114 estimate D2E/DX2 ! ! D10 D(3,1,14,15) -63.9914 estimate D2E/DX2 ! ! D11 D(1,2,6,7) 179.9504 estimate D2E/DX2 ! ! D12 D(1,2,6,8) -0.046 estimate D2E/DX2 ! ! D13 D(1,2,6,9) 89.9399 estimate D2E/DX2 ! ! D14 D(1,2,6,12) 122.0799 estimate D2E/DX2 ! ! D15 D(5,2,6,7) -0.0285 estimate D2E/DX2 ! ! D16 D(5,2,6,8) 179.9751 estimate D2E/DX2 ! ! D17 D(5,2,6,9) -90.039 estimate D2E/DX2 ! ! D18 D(5,2,6,12) -57.899 estimate D2E/DX2 ! ! D19 D(16,2,6,7) 103.534 estimate D2E/DX2 ! ! D20 D(16,2,6,8) -76.4624 estimate D2E/DX2 ! ! D21 D(16,2,6,9) 13.5235 estimate D2E/DX2 ! ! D22 D(16,2,6,12) 45.6635 estimate D2E/DX2 ! ! D23 D(5,2,16,14) 172.0735 estimate D2E/DX2 ! ! D24 D(6,2,16,14) 51.3798 estimate D2E/DX2 ! ! D25 D(2,6,8,10) 69.5978 estimate D2E/DX2 ! ! D26 D(7,6,8,10) -110.3987 estimate D2E/DX2 ! ! D27 D(12,6,8,10) -43.7152 estimate D2E/DX2 ! ! D28 D(2,6,9,10) -59.7247 estimate D2E/DX2 ! ! D29 D(2,6,9,11) 179.2761 estimate D2E/DX2 ! ! D30 D(6,8,10,13) 178.2553 estimate D2E/DX2 ! ! D31 D(6,8,10,14) -61.2989 estimate D2E/DX2 ! ! D32 D(6,9,10,13) -112.5007 estimate D2E/DX2 ! ! D33 D(6,9,10,14) 67.5203 estimate D2E/DX2 ! ! D34 D(7,9,10,13) -113.1721 estimate D2E/DX2 ! ! D35 D(7,9,10,14) 66.849 estimate D2E/DX2 ! ! D36 D(11,9,10,13) 0.0285 estimate D2E/DX2 ! ! D37 D(11,9,10,14) -179.9504 estimate D2E/DX2 ! ! D38 D(12,9,10,13) -179.9751 estimate D2E/DX2 ! ! D39 D(12,9,10,14) 0.046 estimate D2E/DX2 ! ! D40 D(8,10,14,1) -2.1522 estimate D2E/DX2 ! ! D41 D(8,10,14,4) -33.7027 estimate D2E/DX2 ! ! D42 D(8,10,14,15) -102.9384 estimate D2E/DX2 ! ! D43 D(8,10,14,16) 77.0652 estimate D2E/DX2 ! ! D44 D(9,10,14,1) -79.2634 estimate D2E/DX2 ! ! D45 D(9,10,14,4) -110.8139 estimate D2E/DX2 ! ! D46 D(9,10,14,15) 179.9504 estimate D2E/DX2 ! ! D47 D(9,10,14,16) -0.046 estimate D2E/DX2 ! ! D48 D(13,10,14,1) 100.7576 estimate D2E/DX2 ! ! D49 D(13,10,14,4) 69.2072 estimate D2E/DX2 ! ! D50 D(13,10,14,15) -0.0285 estimate D2E/DX2 ! ! D51 D(13,10,14,16) 179.9751 estimate D2E/DX2 ! ! D52 D(4,14,16,2) 47.5824 estimate D2E/DX2 ! ! D53 D(10,14,16,2) -62.4249 estimate D2E/DX2 ! ! D54 D(15,14,16,2) 117.5786 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000020 -0.198636 1.227729 2 6 0 0.000020 0.450201 0.000000 3 1 0 -0.000772 0.349185 2.149509 4 1 0 0.000758 -1.270925 1.289481 5 1 0 -0.000330 1.525908 0.000000 6 6 0 0.000020 -0.198636 -1.227729 7 1 0 -0.000772 0.349185 -2.149509 8 1 0 0.000758 -1.270925 -1.289481 9 6 0 -1.581408 -0.523796 -1.839447 10 6 0 -1.690744 -1.243539 -0.656940 11 1 0 -1.571710 -1.013740 -2.793202 12 1 0 -1.503246 0.547400 -1.832702 13 1 0 -1.765514 -2.314456 -0.725439 14 6 0 -1.710302 -0.671356 0.608181 15 1 0 -1.797379 -1.272087 1.492108 16 1 0 -1.638624 0.392419 0.738037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388635 0.000000 3 H 1.072281 2.151881 0.000000 4 H 1.074066 2.150590 1.834232 0.000000 5 H 2.116925 1.075707 2.450524 3.079779 0.000000 6 C 2.455458 1.388635 3.421381 2.736083 2.116925 7 H 3.421381 2.151881 4.299018 3.801501 2.450524 8 H 2.736083 2.150590 3.801501 2.578962 3.079779 9 C 3.466153 2.614030 4.378616 3.584919 3.175636 10 C 2.739066 2.481735 3.642654 2.578853 3.310424 11 H 4.393474 3.523555 5.362444 4.382591 4.089135 12 H 3.490361 2.372352 4.260836 3.913612 2.564182 13 H 3.377673 3.359569 4.298212 2.875514 4.288419 14 C 1.879496 2.133771 2.517874 1.936848 2.849888 15 H 2.110174 2.902293 2.507687 1.809518 3.644797 16 H 1.809502 1.798108 2.162564 2.399662 2.124501 6 7 8 9 10 6 C 0.000000 7 H 1.072281 0.000000 8 H 1.074066 1.834232 0.000000 9 C 1.726512 1.832115 1.834097 0.000000 10 C 2.067923 2.760532 1.806111 1.388635 0.000000 11 H 2.363353 2.177097 2.190885 1.072281 2.151881 12 H 1.783921 1.548252 2.421451 1.074066 2.150590 13 H 2.801089 3.498181 2.127632 2.116925 1.075707 14 C 2.553279 3.401302 2.624563 2.455458 1.388635 15 H 3.432267 4.372379 3.312180 3.421381 2.151881 16 H 2.626545 3.319993 3.092752 2.736083 2.150590 11 12 13 14 15 11 H 0.000000 12 H 1.834232 0.000000 13 H 2.450524 3.079779 0.000000 14 C 3.421381 2.736083 2.116925 0.000000 15 H 4.299018 3.801501 2.450524 1.072281 0.000000 16 H 3.801501 2.578962 3.079779 1.074066 1.834232 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.736800 -0.131384 0.268049 2 6 0 0.726930 -0.972101 -0.181023 3 1 0 2.694214 -0.100714 -0.213829 4 1 0 1.587472 0.514204 1.113351 5 1 0 0.934129 -1.596622 -1.032015 6 6 0 -0.533032 -1.059125 0.396238 7 1 0 -1.279810 -1.725004 0.010605 8 1 0 -0.796527 -0.460200 1.247988 9 6 0 -1.681693 0.038894 -0.278872 10 6 0 -0.763279 0.982544 0.161977 11 1 0 -2.654578 -0.043893 0.164330 12 1 0 -1.443286 -0.637070 -1.078780 13 1 0 -1.057601 1.632568 0.966955 14 6 0 0.510038 1.142320 -0.368536 15 1 0 1.182707 1.887985 0.007346 16 1 0 0.858684 0.521856 -1.172954 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4390990 3.9160732 2.7917824 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 245.3627400871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19757905. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.324170150 A.U. after 15 cycles Convg = 0.6590D-08 -V/T = 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19213 -10.19023 -10.17366 -10.16126 -10.16075 Alpha occ. eigenvalues -- -10.15752 -0.87373 -0.77868 -0.71990 -0.62410 Alpha occ. eigenvalues -- -0.58387 -0.56467 -0.49665 -0.47963 -0.46995 Alpha occ. eigenvalues -- -0.42189 -0.38721 -0.38528 -0.36485 -0.34911 Alpha occ. eigenvalues -- -0.30549 -0.21675 -0.15191 Alpha virt. eigenvalues -- -0.01101 0.07362 0.09425 0.11096 0.11231 Alpha virt. eigenvalues -- 0.12650 0.15703 0.16428 0.17186 0.18947 Alpha virt. eigenvalues -- 0.20247 0.22909 0.23611 0.31412 0.33649 Alpha virt. eigenvalues -- 0.37054 0.37864 0.48906 0.50382 0.52507 Alpha virt. eigenvalues -- 0.53070 0.56808 0.57717 0.59731 0.60657 Alpha virt. eigenvalues -- 0.64659 0.66407 0.73505 0.74680 0.80155 Alpha virt. eigenvalues -- 0.81246 0.85248 0.86009 0.86580 0.86998 Alpha virt. eigenvalues -- 0.87837 0.89284 0.94250 0.94439 0.96818 Alpha virt. eigenvalues -- 0.99714 1.02147 1.06026 1.10844 1.14815 Alpha virt. eigenvalues -- 1.17620 1.20303 1.26001 1.29201 1.36935 Alpha virt. eigenvalues -- 1.39667 1.48439 1.55122 1.56604 1.58081 Alpha virt. eigenvalues -- 1.72724 1.84282 1.89170 1.92761 1.96532 Alpha virt. eigenvalues -- 1.97356 2.03176 2.06729 2.06989 2.10555 Alpha virt. eigenvalues -- 2.22203 2.23815 2.27865 2.30240 2.33196 Alpha virt. eigenvalues -- 2.38681 2.43645 2.47413 2.49367 2.51662 Alpha virt. eigenvalues -- 2.60246 2.68302 2.80850 2.81674 2.92928 Alpha virt. eigenvalues -- 2.96200 4.19078 4.22169 4.29811 4.40964 Alpha virt. eigenvalues -- 4.50129 4.52696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.229033 0.592606 0.367768 0.386341 -0.051860 -0.029742 2 C 0.592606 5.148237 -0.035952 -0.025168 0.370943 0.604889 3 H 0.367768 -0.035952 0.549087 -0.039776 -0.005202 0.004678 4 H 0.386341 -0.025168 -0.039776 0.557197 0.005155 -0.007579 5 H -0.051860 0.370943 -0.005202 0.005155 0.599877 -0.059354 6 C -0.029742 0.604889 0.004678 -0.007579 -0.059354 5.444626 7 H 0.005418 -0.041086 -0.000111 -0.000240 -0.004176 0.351430 8 H -0.003228 -0.024947 -0.000023 0.005438 0.005518 0.390238 9 C -0.007442 -0.058297 -0.000123 0.000568 -0.000059 0.070855 10 C -0.053228 -0.148287 0.003622 -0.014838 0.003914 -0.239340 11 H -0.000117 0.005433 0.000003 0.000013 -0.000064 -0.001477 12 H 0.000228 -0.026366 0.000044 0.000070 0.004327 -0.083227 13 H 0.000329 0.002820 -0.000036 0.001204 -0.000065 -0.000619 14 C -0.012890 -0.224848 0.001552 -0.041975 0.000121 -0.084384 15 H -0.000909 0.005166 -0.001006 -0.015805 -0.000425 0.006161 16 H -0.092984 -0.040105 -0.004241 0.006657 0.007179 -0.014652 7 8 9 10 11 12 1 C 0.005418 -0.003228 -0.007442 -0.053228 -0.000117 0.000228 2 C -0.041086 -0.024947 -0.058297 -0.148287 0.005433 -0.026366 3 H -0.000111 -0.000023 -0.000123 0.003622 0.000003 0.000044 4 H -0.000240 0.005438 0.000568 -0.014838 0.000013 0.000070 5 H -0.004176 0.005518 -0.000059 0.003914 -0.000064 0.004327 6 C 0.351430 0.390238 0.070855 -0.239340 -0.001477 -0.083227 7 H 0.613504 -0.030947 -0.035886 0.009962 -0.004366 -0.028301 8 H -0.030947 0.594147 -0.095155 -0.026720 -0.006509 0.014725 9 C -0.035886 -0.095155 5.249391 0.519351 0.371358 0.390078 10 C 0.009962 -0.026720 0.519351 5.154630 -0.036139 -0.016079 11 H -0.004366 -0.006509 0.371358 -0.036139 0.550425 -0.041106 12 H -0.028301 0.014725 0.390078 -0.016079 -0.041106 0.606063 13 H -0.000781 0.009135 -0.054295 0.370428 -0.005076 0.005011 14 C 0.007502 -0.013520 -0.034179 0.658449 0.004529 -0.007996 15 H -0.000156 -0.000908 0.005305 -0.037823 -0.000112 -0.000217 16 H -0.001232 0.002929 -0.002793 -0.026668 -0.000070 0.005979 13 14 15 16 1 C 0.000329 -0.012890 -0.000909 -0.092984 2 C 0.002820 -0.224848 0.005166 -0.040105 3 H -0.000036 0.001552 -0.001006 -0.004241 4 H 0.001204 -0.041975 -0.015805 0.006657 5 H -0.000065 0.000121 -0.000425 0.007179 6 C -0.000619 -0.084384 0.006161 -0.014652 7 H -0.000781 0.007502 -0.000156 -0.001232 8 H 0.009135 -0.013520 -0.000908 0.002929 9 C -0.054295 -0.034179 0.005305 -0.002793 10 C 0.370428 0.658449 -0.037823 -0.026668 11 H -0.005076 0.004529 -0.000112 -0.000070 12 H 0.005011 -0.007996 -0.000217 0.005979 13 H 0.601349 -0.053063 -0.004745 0.005721 14 C -0.053063 5.411685 0.349340 0.406380 15 H -0.004745 0.349340 0.590046 -0.038545 16 H 0.005721 0.406380 -0.038545 0.606245 Mulliken atomic charges: 1 1 C -0.329322 2 C -0.105040 3 H 0.159716 4 H 0.182738 5 H 0.124171 6 C -0.352504 7 H 0.159470 8 H 0.179827 9 C -0.318678 10 C -0.121232 11 H 0.163275 12 H 0.176768 13 H 0.122683 14 C -0.366703 15 H 0.144633 16 H 0.180199 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013132 2 C 0.019131 6 C -0.013207 9 C 0.021364 10 C 0.001451 14 C -0.041871 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 513.7441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1073 Y= -0.1876 Z= 0.0989 Tot= 0.2377 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5696 YY= -41.7275 ZZ= -39.3713 XY= 3.2572 XZ= -2.1241 YZ= 4.8262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9865 YY= -3.1714 ZZ= -0.8152 XY= 3.2572 XZ= -2.1241 YZ= 4.8262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4388 YYY= 0.4019 ZZZ= 0.5757 XYY= -0.2935 XXY= -0.0685 XXZ= 0.3631 XZZ= 0.5064 YZZ= -0.1979 YYZ= -0.0132 XYZ= -0.0110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -352.3785 YYYY= -250.7385 ZZZZ= -91.9040 XXXY= 9.4779 XXXZ= -13.5249 YYYX= 9.2495 YYYZ= 15.2794 ZZZX= -3.6071 ZZZY= 8.5746 XXYY= -103.0760 XXZZ= -80.9933 YYZZ= -56.4372 XXYZ= 6.7473 YYXZ= -0.1951 ZZXY= 0.4778 N-N= 2.453627400871D+02 E-N=-1.033118324763D+03 KE= 2.333645361877D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036549572 -0.013291087 -0.032456057 2 6 0.103497287 0.030551523 0.001149827 3 1 -0.005342795 0.004975426 0.008678186 4 1 0.039258815 -0.001480603 0.007451935 5 1 -0.002687392 0.010602758 0.000903539 6 6 0.054278271 -0.012286415 -0.028703808 7 1 0.053949970 0.004465983 -0.006542003 8 1 0.070037835 0.002547488 -0.001116585 9 6 -0.028604387 0.029136788 0.022108705 10 6 -0.105725341 -0.029369713 0.037804343 11 1 0.004624079 -0.003465987 -0.009053139 12 1 -0.066169694 0.008016220 -0.011936971 13 1 0.002090593 -0.010515972 -0.001626881 14 6 -0.059689637 -0.008237090 0.004800407 15 1 -0.026223387 -0.004374803 0.005028613 16 1 -0.069843787 -0.007274517 0.003509887 ------------------------------------------------------------------- Cartesian Forces: Max 0.105725341 RMS 0.034653243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060186862 RMS 0.014054144 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02581 0.03038 0.03333 0.03608 0.03974 Eigenvalues --- 0.04298 0.04584 0.05036 0.05353 0.05517 Eigenvalues --- 0.06203 0.06722 0.07337 0.07680 0.08206 Eigenvalues --- 0.08342 0.08836 0.09471 0.10229 0.11406 Eigenvalues --- 0.11561 0.11972 0.12451 0.12699 0.13131 Eigenvalues --- 0.14272 0.15781 0.16720 0.27184 0.28965 Eigenvalues --- 0.30847 0.32075 0.33774 0.35427 0.36518 Eigenvalues --- 0.36518 0.36943 0.36943 0.36943 0.39732 Eigenvalues --- 0.40644 0.47550 RFO step: Lambda=-1.17064218D-01 EMin= 2.58090204D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.02361970 RMS(Int)= 0.00042011 Iteration 2 RMS(Cart)= 0.00032477 RMS(Int)= 0.00021966 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00021966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 -0.00556 0.00000 -0.00206 -0.00228 2.62187 R2 2.02632 0.01000 0.00000 0.00877 0.00877 2.03508 R3 2.02969 0.00259 0.00000 0.00159 0.00149 2.03118 R4 3.55173 0.03698 0.00000 0.07679 0.07717 3.62890 R5 3.41946 0.02878 0.00000 0.06759 0.06747 3.48693 R6 2.03279 0.01060 0.00000 0.00937 0.00937 2.04216 R7 2.62414 0.01085 0.00000 0.00892 0.00889 2.63304 R8 3.39793 0.06019 0.00000 0.13463 0.13486 3.53279 R9 3.66011 0.03231 0.00000 0.07890 0.07871 3.73882 R10 2.02632 -0.00683 0.00000 -0.00537 -0.00562 2.02070 R11 2.02969 -0.00159 0.00000 -0.00359 -0.00385 2.02584 R12 3.26263 0.02621 0.00000 0.05362 0.05391 3.31654 R13 3.37112 0.04020 0.00000 0.08865 0.08840 3.45952 R14 3.46220 0.03891 0.00000 0.09052 0.09077 3.55297 R15 3.46594 0.02608 0.00000 0.05686 0.05664 3.52258 R16 3.41306 0.05950 0.00000 0.13168 0.13195 3.54500 R17 2.62414 0.02407 0.00000 0.02211 0.02215 2.64630 R18 2.02632 0.00968 0.00000 0.00848 0.00848 2.03480 R19 2.02969 -0.00188 0.00000 -0.00151 -0.00158 2.02811 R20 2.03279 0.01042 0.00000 0.00921 0.00921 2.04201 R21 2.62414 -0.00664 0.00000 -0.00582 -0.00579 2.61835 R22 2.02632 0.00872 0.00000 0.00764 0.00764 2.03396 R23 2.02969 -0.00218 0.00000 -0.00446 -0.00466 2.02503 A1 2.11919 -0.00993 0.00000 -0.01286 -0.01288 2.10632 A2 2.11450 0.01469 0.00000 0.02041 0.02014 2.13464 A3 1.39599 0.02151 0.00000 0.03945 0.03954 1.43552 A4 2.04949 -0.00476 0.00000 -0.00756 -0.00755 2.04194 A5 1.99456 -0.01231 0.00000 -0.02090 -0.02077 1.97378 A6 1.63593 -0.00558 0.00000 -0.00789 -0.00783 1.62810 A7 1.92014 -0.00645 0.00000 -0.00686 -0.00700 1.91314 A8 2.05697 0.00559 0.00000 0.00689 0.00705 2.06402 A9 2.16924 -0.01047 0.00000 -0.01654 -0.01685 2.15239 A10 2.05697 0.00488 0.00000 0.00965 0.00958 2.06655 A11 1.60264 0.00730 0.00000 0.00923 0.00902 1.61166 A12 1.92610 -0.00965 0.00000 -0.01776 -0.01733 1.90877 A13 2.11919 0.00027 0.00000 -0.00205 -0.00192 2.11727 A14 2.11450 -0.00613 0.00000 -0.00714 -0.00731 2.10719 A15 1.98368 -0.00993 0.00000 -0.01912 -0.01899 1.96469 A16 1.67541 -0.00384 0.00000 -0.00864 -0.00858 1.66684 A17 2.04949 0.00586 0.00000 0.00920 0.00914 2.05863 A18 1.04048 0.01361 0.00000 0.03249 0.03230 1.07278 A19 1.98078 -0.00422 0.00000 -0.00681 -0.00690 1.97388 A20 1.53487 0.01233 0.00000 0.01532 0.01516 1.55003 A21 1.43843 0.01789 0.00000 0.03937 0.03940 1.47783 A22 1.97459 -0.01098 0.00000 -0.01810 -0.01798 1.95662 A23 1.04791 -0.01118 0.00000 -0.02390 -0.02355 1.02436 A24 2.04768 0.00937 0.00000 0.02327 0.02340 2.07108 A25 1.63021 -0.00660 0.00000 -0.01056 -0.01053 1.61968 A26 1.00400 0.01355 0.00000 0.03091 0.03049 1.03448 A27 1.64364 -0.00347 0.00000 -0.00549 -0.00540 1.63825 A28 1.91942 0.00511 0.00000 0.01272 0.01252 1.93194 A29 2.11919 -0.00693 0.00000 -0.01264 -0.01291 2.10629 A30 2.11450 0.01287 0.00000 0.02320 0.02260 2.13710 A31 2.04949 -0.00594 0.00000 -0.01056 -0.01071 2.03878 A32 1.59850 0.00738 0.00000 0.01025 0.01001 1.60851 A33 1.91613 -0.00269 0.00000 -0.00844 -0.00826 1.90787 A34 2.05697 0.00487 0.00000 0.00574 0.00587 2.06284 A35 2.16924 -0.00795 0.00000 -0.01304 -0.01324 2.15600 A36 2.05697 0.00308 0.00000 0.00730 0.00721 2.06418 A37 1.97266 -0.01388 0.00000 -0.02519 -0.02482 1.94784 A38 1.51384 0.01630 0.00000 0.02823 0.02822 1.54206 A39 1.75226 -0.00853 0.00000 -0.01585 -0.01582 1.73645 A40 1.16837 0.01718 0.00000 0.03572 0.03554 1.20391 A41 1.77737 -0.00564 0.00000 -0.00973 -0.00983 1.76754 A42 2.11919 -0.00223 0.00000 0.00058 0.00066 2.11985 A43 2.11450 -0.00282 0.00000 -0.00485 -0.00512 2.10937 A44 2.04949 0.00505 0.00000 0.00427 0.00444 2.05394 A45 1.61383 0.01388 0.00000 0.01976 0.01960 1.63343 D1 0.00050 -0.00692 0.00000 -0.02072 -0.02063 -0.02013 D2 -3.14073 0.00163 0.00000 0.00204 0.00210 -3.13862 D3 -3.14116 0.00005 0.00000 0.00579 0.00612 -3.13504 D4 0.00080 0.00860 0.00000 0.02855 0.02885 0.02965 D5 1.96262 -0.00932 0.00000 -0.02283 -0.02275 1.93987 D6 -1.17860 -0.00077 0.00000 -0.00007 -0.00002 -1.17862 D7 0.92571 0.00471 0.00000 0.00290 0.00343 0.92914 D8 3.07067 0.00702 0.00000 0.01158 0.01182 3.08249 D9 3.02136 0.00211 0.00000 0.00412 0.00427 3.02563 D10 -1.11686 0.00443 0.00000 0.01280 0.01266 -1.10420 D11 3.14073 -0.00349 0.00000 -0.00689 -0.00689 3.13384 D12 -0.00080 -0.00578 0.00000 -0.02176 -0.02163 -0.02244 D13 1.56975 -0.01098 0.00000 -0.02690 -0.02696 1.54279 D14 2.13070 -0.01723 0.00000 -0.04076 -0.04047 2.09023 D15 -0.00050 0.00506 0.00000 0.01587 0.01588 0.01538 D16 3.14116 0.00277 0.00000 0.00099 0.00113 -3.14090 D17 -1.57148 -0.00244 0.00000 -0.00414 -0.00419 -1.57567 D18 -1.01053 -0.00868 0.00000 -0.01800 -0.01771 -1.02824 D19 1.80701 0.01049 0.00000 0.02098 0.02081 1.82782 D20 -1.33452 0.00820 0.00000 0.00611 0.00606 -1.32846 D21 0.23603 0.00300 0.00000 0.00097 0.00074 0.23677 D22 0.79698 -0.00325 0.00000 -0.01289 -0.01277 0.78421 D23 3.00325 0.00605 0.00000 0.00972 0.00986 3.01311 D24 0.89675 -0.00011 0.00000 -0.00046 -0.00013 0.89662 D25 1.21471 -0.00075 0.00000 0.00740 0.00731 1.22202 D26 -1.92682 -0.00295 0.00000 -0.00689 -0.00695 -1.93377 D27 -0.76297 0.01262 0.00000 0.03032 0.03001 -0.73297 D28 -1.04239 -0.00172 0.00000 -0.00156 -0.00222 -1.04461 D29 3.12896 -0.00052 0.00000 -0.00240 -0.00250 3.12646 D30 3.11114 -0.00755 0.00000 -0.01495 -0.01507 3.09608 D31 -1.06987 -0.00164 0.00000 -0.00461 -0.00493 -1.07480 D32 -1.96351 0.01108 0.00000 0.02395 0.02391 -1.93960 D33 1.17845 0.00353 0.00000 0.00377 0.00381 1.18226 D34 -1.97523 0.01511 0.00000 0.03006 0.03025 -1.94498 D35 1.16673 0.00756 0.00000 0.00988 0.01015 1.17689 D36 0.00050 0.00825 0.00000 0.02514 0.02499 0.02548 D37 -3.14073 0.00070 0.00000 0.00496 0.00489 -3.13584 D38 -3.14116 -0.00923 0.00000 -0.02443 -0.02503 3.11700 D39 0.00080 -0.01678 0.00000 -0.04461 -0.04513 -0.04432 D40 -0.03756 -0.00247 0.00000 -0.00187 -0.00155 -0.03911 D41 -0.58822 0.00265 0.00000 0.01158 0.01156 -0.57666 D42 -1.79661 -0.01259 0.00000 -0.02102 -0.02082 -1.81743 D43 1.34504 -0.01168 0.00000 -0.01393 -0.01380 1.33124 D44 -1.38341 0.01401 0.00000 0.02926 0.02924 -1.35416 D45 -1.93407 0.01912 0.00000 0.04271 0.04235 -1.89172 D46 3.14073 0.00389 0.00000 0.01011 0.00998 -3.13248 D47 -0.00080 0.00480 0.00000 0.01720 0.01699 0.01619 D48 1.75855 0.00646 0.00000 0.00908 0.00913 1.76768 D49 1.20789 0.01157 0.00000 0.02253 0.02224 1.23013 D50 -0.00050 -0.00366 0.00000 -0.01007 -0.01014 -0.01063 D51 3.14116 -0.00275 0.00000 -0.00298 -0.00312 3.13804 D52 0.83047 -0.01640 0.00000 -0.03261 -0.03222 0.79825 D53 -1.08952 -0.00044 0.00000 -0.00365 -0.00343 -1.09295 D54 2.05213 0.00045 0.00000 0.00317 0.00333 2.05546 Item Value Threshold Converged? Maximum Force 0.060187 0.000450 NO RMS Force 0.014054 0.000300 NO Maximum Displacement 0.089319 0.001800 NO RMS Displacement 0.023717 0.001200 NO Predicted change in Energy=-4.557795D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012633 -0.196987 1.209065 2 6 0 0.032133 0.467933 -0.008501 3 1 0 0.009503 0.352454 2.135273 4 1 0 0.024293 -1.269556 1.278095 5 1 0 0.024886 1.548551 -0.001526 6 6 0 0.033660 -0.186954 -1.238348 7 1 0 0.041896 0.358212 -2.158208 8 1 0 0.040100 -1.257774 -1.288815 9 6 0 -1.586130 -0.521397 -1.825365 10 6 0 -1.721235 -1.259793 -0.643196 11 1 0 -1.576488 -1.014005 -2.782796 12 1 0 -1.533291 0.550511 -1.831876 13 1 0 -1.790945 -2.335503 -0.718344 14 6 0 -1.747594 -0.687007 0.618165 15 1 0 -1.844644 -1.287738 1.505960 16 1 0 -1.678002 0.375253 0.741011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387431 0.000000 3 H 1.076920 2.147002 0.000000 4 H 1.074852 2.162003 1.834636 0.000000 5 H 2.124284 1.080665 2.448836 3.095022 0.000000 6 C 2.447524 1.393342 3.416557 2.739452 2.131146 7 H 3.412862 2.152527 4.293607 3.802383 2.463427 8 H 2.713932 2.148798 3.783933 2.566985 3.087524 9 C 3.445149 2.626508 4.358477 3.575565 3.194753 10 C 2.750768 2.542080 3.648929 2.595827 3.368601 11 H 4.373532 3.532777 5.345089 4.372486 4.106891 12 H 3.492271 2.404593 4.261187 3.925637 2.602726 13 H 3.397212 3.418588 4.313914 2.901223 4.347062 14 C 1.920334 2.212244 2.543518 1.978498 2.919490 15 H 2.174250 2.982996 2.554237 1.882865 3.716476 16 H 1.845205 1.869470 2.189100 2.427275 2.197230 6 7 8 9 10 6 C 0.000000 7 H 1.069307 0.000000 8 H 1.072028 1.835010 0.000000 9 C 1.755039 1.880150 1.864071 0.000000 10 C 2.141225 2.832283 1.875934 1.400359 0.000000 11 H 2.379477 2.211844 2.214669 1.076768 2.158530 12 H 1.830701 1.620088 2.457716 1.073229 2.173817 13 H 2.866330 3.562108 2.199923 2.135047 1.080583 14 C 2.620984 3.464535 2.675481 2.454453 1.385572 15 H 3.502996 4.437827 3.371042 3.428095 2.152878 16 H 2.676514 3.371025 3.120713 2.720057 2.142726 11 12 13 14 15 11 H 0.000000 12 H 1.831345 0.000000 13 H 2.460551 3.104096 0.000000 14 C 3.420927 2.753194 2.122657 0.000000 15 H 4.305841 3.823251 2.459314 1.076325 0.000000 16 H 3.789137 2.582906 3.080693 1.071602 1.838057 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726833 -0.120351 0.269345 2 6 0 0.750944 -0.991511 -0.192916 3 1 0 2.686004 -0.061679 -0.216766 4 1 0 1.577875 0.503836 1.131615 5 1 0 0.972748 -1.593363 -1.062636 6 6 0 -0.508518 -1.109657 0.391208 7 1 0 -1.239392 -1.787273 0.003810 8 1 0 -0.768513 -0.529958 1.254687 9 6 0 -1.671233 0.020381 -0.280561 10 6 0 -0.782369 1.002760 0.173156 11 1 0 -2.645340 -0.087437 0.165443 12 1 0 -1.442894 -0.625425 -1.106767 13 1 0 -1.092167 1.630624 0.996243 14 6 0 0.480903 1.197702 -0.361588 15 1 0 1.140629 1.958337 0.018770 16 1 0 0.831693 0.596388 -1.176265 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0848136 3.9353927 2.7407809 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.0245631206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19757919. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.369730601 A.U. after 14 cycles Convg = 0.4627D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031329732 -0.005681069 -0.026280416 2 6 0.087706818 0.020350372 0.003612187 3 1 -0.004688528 0.002866844 0.006464738 4 1 0.034422118 -0.000724303 0.005127401 5 1 -0.002623288 0.006541111 0.000711592 6 6 0.036321477 -0.010835522 -0.023132086 7 1 0.047741888 0.004994288 -0.008369097 8 1 0.062870009 0.000782049 -0.001472541 9 6 -0.019361920 0.018954291 0.024597437 10 6 -0.091348959 -0.018226812 0.026614871 11 1 0.004193192 -0.002069225 -0.006485192 12 1 -0.059125399 0.006670309 -0.009021566 13 1 0.002428888 -0.006553909 -0.001788045 14 6 -0.047930973 -0.010001230 0.002554650 15 1 -0.020960516 -0.002356795 0.003176284 16 1 -0.060974540 -0.004710398 0.003689783 ------------------------------------------------------------------- Cartesian Forces: Max 0.091348959 RMS 0.029059611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049995664 RMS 0.011534163 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.56D-02 DEPred=-4.56D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8551D-01 Trust test= 1.00D+00 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04374257 RMS(Int)= 0.00696489 Iteration 2 RMS(Cart)= 0.00582977 RMS(Int)= 0.00127481 Iteration 3 RMS(Cart)= 0.00002194 RMS(Int)= 0.00127444 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00127444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62187 -0.00705 -0.00455 0.00000 -0.00564 2.61623 R2 2.03508 0.00704 0.01753 0.00000 0.01753 2.05262 R3 2.03118 0.00190 0.00297 0.00000 0.00244 2.03362 R4 3.62890 0.03162 0.15434 0.00000 0.15654 3.78544 R5 3.48693 0.02450 0.13494 0.00000 0.13414 3.62107 R6 2.04216 0.00656 0.01874 0.00000 0.01874 2.06090 R7 2.63304 0.00862 0.01779 0.00000 0.01763 2.65066 R8 3.53279 0.04966 0.26971 0.00000 0.27090 3.80368 R9 3.73882 0.02798 0.15741 0.00000 0.15619 3.89501 R10 2.02070 -0.00328 -0.01124 0.00000 -0.01262 2.00808 R11 2.02584 -0.00221 -0.00770 0.00000 -0.00904 2.01680 R12 3.31654 0.02027 0.10782 0.00000 0.10954 3.42608 R13 3.45952 0.03429 0.17681 0.00000 0.17514 3.63467 R14 3.55297 0.03370 0.18155 0.00000 0.18295 3.73592 R15 3.52258 0.02104 0.11329 0.00000 0.11198 3.63457 R16 3.54500 0.05000 0.26389 0.00000 0.26526 3.81026 R17 2.64630 0.01459 0.04431 0.00000 0.04466 2.69095 R18 2.03480 0.00675 0.01696 0.00000 0.01696 2.05175 R19 2.02811 -0.00110 -0.00316 0.00000 -0.00339 2.02472 R20 2.04201 0.00649 0.01843 0.00000 0.01843 2.06043 R21 2.61835 -0.00674 -0.01158 0.00000 -0.01140 2.60695 R22 2.03396 0.00583 0.01529 0.00000 0.01529 2.04925 R23 2.02503 -0.00223 -0.00931 0.00000 -0.01026 2.01477 A1 2.10632 -0.00675 -0.02576 0.00000 -0.02578 2.08054 A2 2.13464 0.01006 0.04028 0.00000 0.03846 2.17310 A3 1.43552 0.01655 0.07907 0.00000 0.07947 1.51500 A4 2.04194 -0.00345 -0.01510 0.00000 -0.01506 2.02688 A5 1.97378 -0.00982 -0.04155 0.00000 -0.04087 1.93292 A6 1.62810 -0.00459 -0.01567 0.00000 -0.01547 1.61263 A7 1.91314 -0.00524 -0.01400 0.00000 -0.01491 1.89823 A8 2.06402 0.00384 0.01409 0.00000 0.01495 2.07897 A9 2.15239 -0.00766 -0.03370 0.00000 -0.03540 2.11699 A10 2.06655 0.00368 0.01916 0.00000 0.01867 2.08523 A11 1.61166 0.00476 0.01804 0.00000 0.01689 1.62855 A12 1.90877 -0.00740 -0.03466 0.00000 -0.03222 1.87656 A13 2.11727 0.00006 -0.00384 0.00000 -0.00318 2.11409 A14 2.10719 -0.00432 -0.01461 0.00000 -0.01549 2.09170 A15 1.96469 -0.00829 -0.03799 0.00000 -0.03717 1.92752 A16 1.66684 -0.00378 -0.01716 0.00000 -0.01681 1.65003 A17 2.05863 0.00422 0.01827 0.00000 0.01796 2.07659 A18 1.07278 0.01225 0.06460 0.00000 0.06348 1.13626 A19 1.97388 -0.00276 -0.01379 0.00000 -0.01430 1.95958 A20 1.55003 0.00769 0.03031 0.00000 0.02929 1.57932 A21 1.47783 0.01484 0.07879 0.00000 0.07872 1.55655 A22 1.95662 -0.00921 -0.03595 0.00000 -0.03521 1.92141 A23 1.02436 -0.00882 -0.04710 0.00000 -0.04506 0.97929 A24 2.07108 0.00861 0.04680 0.00000 0.04733 2.11841 A25 1.61968 -0.00609 -0.02106 0.00000 -0.02083 1.59885 A26 1.03448 0.01210 0.06098 0.00000 0.05834 1.09282 A27 1.63825 -0.00356 -0.01079 0.00000 -0.01031 1.62794 A28 1.93194 0.00524 0.02504 0.00000 0.02376 1.95570 A29 2.10629 -0.00525 -0.02581 0.00000 -0.02718 2.07911 A30 2.13710 0.00918 0.04520 0.00000 0.04120 2.17830 A31 2.03878 -0.00461 -0.02143 0.00000 -0.02227 2.01651 A32 1.60851 0.00451 0.02003 0.00000 0.01866 1.62717 A33 1.90787 -0.00173 -0.01653 0.00000 -0.01551 1.89236 A34 2.06284 0.00308 0.01174 0.00000 0.01240 2.07524 A35 2.15600 -0.00587 -0.02648 0.00000 -0.02755 2.12845 A36 2.06418 0.00269 0.01442 0.00000 0.01381 2.07800 A37 1.94784 -0.01069 -0.04964 0.00000 -0.04747 1.90036 A38 1.54206 0.01304 0.05643 0.00000 0.05628 1.59833 A39 1.73645 -0.00687 -0.03164 0.00000 -0.03134 1.70511 A40 1.20391 0.01426 0.07109 0.00000 0.07002 1.27393 A41 1.76754 -0.00489 -0.01967 0.00000 -0.02036 1.74718 A42 2.11985 -0.00155 0.00132 0.00000 0.00174 2.12159 A43 2.10937 -0.00168 -0.01025 0.00000 -0.01176 2.09761 A44 2.05394 0.00321 0.00889 0.00000 0.00986 2.06380 A45 1.63343 0.00950 0.03919 0.00000 0.03816 1.67159 D1 -0.02013 -0.00527 -0.04126 0.00000 -0.04077 -0.06091 D2 -3.13862 0.00186 0.00421 0.00000 0.00448 -3.13414 D3 -3.13504 0.00082 0.01224 0.00000 0.01415 -3.12089 D4 0.02965 0.00795 0.05770 0.00000 0.05941 0.08907 D5 1.93987 -0.00769 -0.04550 0.00000 -0.04530 1.89457 D6 -1.17862 -0.00056 -0.00003 0.00000 -0.00004 -1.17866 D7 0.92914 0.00329 0.00686 0.00000 0.00982 0.93896 D8 3.08249 0.00511 0.02364 0.00000 0.02499 3.10748 D9 3.02563 0.00190 0.00854 0.00000 0.00939 3.03502 D10 -1.10420 0.00372 0.02532 0.00000 0.02456 -1.07964 D11 3.13384 -0.00188 -0.01377 0.00000 -0.01369 3.12015 D12 -0.02244 -0.00573 -0.04327 0.00000 -0.04255 -0.06499 D13 1.54279 -0.00902 -0.05391 0.00000 -0.05424 1.48855 D14 2.09023 -0.01407 -0.08094 0.00000 -0.07925 2.01098 D15 0.01538 0.00526 0.03175 0.00000 0.03178 0.04716 D16 -3.14090 0.00141 0.00226 0.00000 0.00292 -3.13798 D17 -1.57567 -0.00188 -0.00839 0.00000 -0.00877 -1.58444 D18 -1.02824 -0.00693 -0.03541 0.00000 -0.03378 -1.06201 D19 1.82782 0.00822 0.04162 0.00000 0.04068 1.86850 D20 -1.32846 0.00438 0.01213 0.00000 0.01182 -1.31664 D21 0.23677 0.00108 0.00148 0.00000 0.00013 0.23690 D22 0.78421 -0.00396 -0.02555 0.00000 -0.02488 0.75933 D23 3.01311 0.00405 0.01972 0.00000 0.02048 3.03359 D24 0.89662 -0.00011 -0.00025 0.00000 0.00157 0.89819 D25 1.22202 0.00040 0.01462 0.00000 0.01418 1.23620 D26 -1.93377 -0.00334 -0.01390 0.00000 -0.01423 -1.94800 D27 -0.73297 0.01081 0.06002 0.00000 0.05821 -0.67476 D28 -1.04461 -0.00120 -0.00444 0.00000 -0.00818 -1.05279 D29 3.12646 -0.00045 -0.00500 0.00000 -0.00563 3.12083 D30 3.09608 -0.00613 -0.03013 0.00000 -0.03069 3.06538 D31 -1.07480 -0.00169 -0.00987 0.00000 -0.01173 -1.08653 D32 -1.93960 0.00964 0.04782 0.00000 0.04777 -1.89183 D33 1.18226 0.00328 0.00762 0.00000 0.00810 1.19037 D34 -1.94498 0.01268 0.06050 0.00000 0.06170 -1.88327 D35 1.17689 0.00632 0.02031 0.00000 0.02203 1.19892 D36 0.02548 0.00703 0.04997 0.00000 0.04901 0.07449 D37 -3.13584 0.00068 0.00978 0.00000 0.00934 -3.12650 D38 3.11700 -0.00960 -0.05006 0.00000 -0.05354 3.06346 D39 -0.04432 -0.01596 -0.09025 0.00000 -0.09321 -0.13753 D40 -0.03911 -0.00079 -0.00310 0.00000 -0.00127 -0.04038 D41 -0.57666 0.00355 0.02312 0.00000 0.02299 -0.55368 D42 -1.81743 -0.00918 -0.04163 0.00000 -0.04048 -1.85791 D43 1.33124 -0.00785 -0.02760 0.00000 -0.02675 1.30449 D44 -1.35416 0.01136 0.05849 0.00000 0.05831 -1.29586 D45 -1.89172 0.01570 0.08470 0.00000 0.08257 -1.80915 D46 -3.13248 0.00296 0.01995 0.00000 0.01910 -3.11338 D47 0.01619 0.00430 0.03399 0.00000 0.03283 0.04902 D48 1.76768 0.00501 0.01826 0.00000 0.01856 1.78625 D49 1.23013 0.00934 0.04448 0.00000 0.04282 1.27295 D50 -0.01063 -0.00339 -0.02027 0.00000 -0.02064 -0.03128 D51 3.13804 -0.00205 -0.00624 0.00000 -0.00692 3.13112 D52 0.79825 -0.01327 -0.06443 0.00000 -0.06217 0.73608 D53 -1.09295 -0.00071 -0.00687 0.00000 -0.00584 -1.09880 D54 2.05546 0.00060 0.00665 0.00000 0.00746 2.06292 Item Value Threshold Converged? Maximum Force 0.049996 0.000450 NO RMS Force 0.011534 0.000300 NO Maximum Displacement 0.179533 0.001800 NO RMS Displacement 0.047707 0.001200 NO Predicted change in Energy=-6.577254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036532 -0.192905 1.168826 2 6 0 0.096740 0.504469 -0.025637 3 1 0 0.027921 0.358482 2.104626 4 1 0 0.068774 -1.265428 1.250922 5 1 0 0.076369 1.594669 -0.005221 6 6 0 0.101249 -0.162750 -1.259446 7 1 0 0.128044 0.375795 -2.175104 8 1 0 0.117793 -1.229528 -1.286312 9 6 0 -1.594636 -0.516233 -1.794245 10 6 0 -1.782668 -1.293083 -0.615729 11 1 0 -1.585299 -1.013778 -2.759231 12 1 0 -1.590766 0.554702 -1.826677 13 1 0 -1.842644 -2.378195 -0.703831 14 6 0 -1.821956 -0.719415 0.638262 15 1 0 -1.939649 -1.319804 1.533602 16 1 0 -1.755027 0.339205 0.745791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384448 0.000000 3 H 1.086197 2.136368 0.000000 4 H 1.076144 2.182412 1.835093 0.000000 5 H 2.139016 1.090581 2.445804 3.123797 0.000000 6 C 2.429321 1.402671 3.405002 2.742061 2.159217 7 H 3.393179 2.153543 4.280936 3.799314 2.489321 8 H 2.666251 2.143943 3.745439 2.537962 3.101451 9 C 3.397799 2.651521 4.312658 3.549827 3.232456 10 C 2.775702 2.666755 3.661452 2.629256 3.488245 11 H 4.328256 3.550615 5.304967 4.345183 4.141220 12 H 3.489993 2.468592 4.256030 3.941898 2.679286 13 H 3.437098 3.539903 4.344634 2.951750 4.467025 14 C 2.003170 2.370664 2.595020 2.061150 3.061485 15 H 2.303966 3.147393 2.648404 2.028947 3.863477 16 H 1.916190 2.012823 2.241809 2.481180 2.343975 6 7 8 9 10 6 C 0.000000 7 H 1.062628 0.000000 8 H 1.067245 1.834971 0.000000 9 C 1.813005 1.976965 1.923330 0.000000 10 C 2.289360 2.977856 2.016302 1.423992 0.000000 11 H 2.412064 2.282029 2.261981 1.085741 2.170614 12 H 1.923384 1.762872 2.528763 1.071433 2.217551 13 H 2.999272 3.692251 2.345642 2.171961 1.090333 14 C 2.758602 3.594024 2.779716 2.451540 1.379540 15 H 3.647624 4.572189 3.491867 3.440833 2.155222 16 H 2.778254 3.475475 3.177707 2.685011 2.125763 11 12 13 14 15 11 H 0.000000 12 H 1.824778 0.000000 13 H 2.480430 3.150573 0.000000 14 C 3.418422 2.784375 2.133821 0.000000 15 H 4.318290 3.863544 2.477036 1.084414 0.000000 16 H 3.760924 2.586699 3.081127 1.066170 1.845818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.705771 -0.065827 0.272058 2 6 0 0.822277 -1.014296 -0.214299 3 1 0 2.664648 0.067231 -0.220563 4 1 0 1.545572 0.516652 1.162642 5 1 0 1.082676 -1.568757 -1.116592 6 6 0 -0.430899 -1.216499 0.382483 7 1 0 -1.114761 -1.931744 -0.004733 8 1 0 -0.693168 -0.674597 1.263714 9 6 0 -1.645980 -0.048248 -0.285168 10 6 0 -0.844430 1.027216 0.193002 11 1 0 -2.618291 -0.223466 0.165104 12 1 0 -1.427814 -0.633617 -1.155637 13 1 0 -1.195209 1.606469 1.047548 14 6 0 0.391852 1.313112 -0.348292 15 1 0 1.008202 2.117469 0.037811 16 1 0 0.756596 0.751614 -1.177992 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4728448 3.9713006 2.6393814 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.6893385026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19757933. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.437760920 A.U. after 14 cycles Convg = 0.3664D-08 -V/T = 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023413587 0.007598710 -0.012615844 2 6 0.061323250 0.004765832 0.005281805 3 1 -0.003867946 -0.001196204 0.002261822 4 1 0.026533027 0.000198047 0.001064217 5 1 -0.001975828 -0.001147382 0.000345638 6 6 0.006358407 -0.007037638 -0.012100386 7 1 0.037491521 0.006363269 -0.013219898 8 1 0.051371579 -0.003809935 -0.002371058 9 6 -0.004362911 0.000048966 0.025995875 10 6 -0.065593862 -0.000470615 0.008040042 11 1 0.003561453 0.000622363 -0.001583219 12 1 -0.047438668 0.005640132 -0.003604485 13 1 0.002628290 0.001005662 -0.002152631 14 6 -0.030451666 -0.015098792 0.000581659 15 1 -0.012616785 0.001281402 -0.000286719 16 1 -0.046373448 0.001236185 0.004363184 ------------------------------------------------------------------- Cartesian Forces: Max 0.065593862 RMS 0.020765497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033663649 RMS 0.007759427 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68191. Iteration 1 RMS(Cart)= 0.06215161 RMS(Int)= 0.03021232 Iteration 2 RMS(Cart)= 0.02339053 RMS(Int)= 0.00362500 Iteration 3 RMS(Cart)= 0.00027070 RMS(Int)= 0.00361049 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00361049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61623 -0.00815 -0.00948 0.00000 -0.01180 2.60443 R2 2.05262 0.00137 0.02949 0.00000 0.02949 2.08210 R3 2.03362 0.00094 0.00411 0.00000 0.00306 2.03668 R4 3.78544 0.02284 0.26328 0.00000 0.26963 4.05507 R5 3.62107 0.01818 0.22562 0.00000 0.22322 3.84430 R6 2.06090 -0.00111 0.03152 0.00000 0.03152 2.09241 R7 2.65066 0.00531 0.02965 0.00000 0.02921 2.67988 R8 3.80368 0.03220 0.45563 0.00000 0.45808 4.26176 R9 3.89501 0.02095 0.26270 0.00000 0.25883 4.15384 R10 2.00808 0.00426 -0.02123 0.00000 -0.02482 1.98326 R11 2.01680 -0.00160 -0.01520 0.00000 -0.01814 1.99866 R12 3.42608 0.01034 0.18424 0.00000 0.18958 3.61566 R13 3.63467 0.02432 0.29458 0.00000 0.28910 3.92377 R14 3.73592 0.02512 0.30771 0.00000 0.31135 4.04728 R15 3.63457 0.01335 0.18834 0.00000 0.18439 3.81896 R16 3.81026 0.03366 0.44614 0.00000 0.44911 4.25937 R17 2.69095 -0.00118 0.07511 0.00000 0.07644 2.76739 R18 2.05175 0.00115 0.02852 0.00000 0.02852 2.08027 R19 2.02472 0.00126 -0.00571 0.00000 -0.00544 2.01927 R20 2.06043 -0.00098 0.03099 0.00000 0.03099 2.09142 R21 2.60695 -0.00559 -0.01917 0.00000 -0.01869 2.58827 R22 2.04925 0.00042 0.02571 0.00000 0.02571 2.07495 R23 2.01477 -0.00081 -0.01726 0.00000 -0.01935 1.99542 A1 2.08054 -0.00101 -0.04335 0.00000 -0.04279 2.03774 A2 2.17310 0.00198 0.06469 0.00000 0.05830 2.23140 A3 1.51500 0.00832 0.13367 0.00000 0.13434 1.64934 A4 2.02688 -0.00123 -0.02534 0.00000 -0.02518 2.00170 A5 1.93292 -0.00590 -0.06874 0.00000 -0.06707 1.86585 A6 1.61263 -0.00310 -0.02602 0.00000 -0.02636 1.58627 A7 1.89823 -0.00293 -0.02508 0.00000 -0.02811 1.87011 A8 2.07897 0.00072 0.02514 0.00000 0.02692 2.10589 A9 2.11699 -0.00252 -0.05955 0.00000 -0.06389 2.05310 A10 2.08523 0.00151 0.03141 0.00000 0.02975 2.11498 A11 1.62855 0.00073 0.02840 0.00000 0.02558 1.65412 A12 1.87656 -0.00369 -0.05418 0.00000 -0.04790 1.82866 A13 2.11409 0.00016 -0.00535 0.00000 -0.00408 2.11002 A14 2.09170 -0.00131 -0.02606 0.00000 -0.02826 2.06344 A15 1.92752 -0.00554 -0.06251 0.00000 -0.05956 1.86796 A16 1.65003 -0.00390 -0.02827 0.00000 -0.02711 1.62291 A17 2.07659 0.00092 0.03020 0.00000 0.02951 2.10609 A18 1.13626 0.01021 0.10677 0.00000 0.10360 1.23986 A19 1.95958 -0.00005 -0.02405 0.00000 -0.02576 1.93382 A20 1.57932 -0.00007 0.04927 0.00000 0.04595 1.62527 A21 1.55655 0.01010 0.13240 0.00000 0.13107 1.68761 A22 1.92141 -0.00632 -0.05922 0.00000 -0.05695 1.86446 A23 0.97929 -0.00466 -0.07579 0.00000 -0.07013 0.90916 A24 2.11841 0.00785 0.07961 0.00000 0.07979 2.19820 A25 1.59885 -0.00561 -0.03503 0.00000 -0.03394 1.56491 A26 1.09282 0.00992 0.09812 0.00000 0.08986 1.18269 A27 1.62794 -0.00375 -0.01734 0.00000 -0.01628 1.61166 A28 1.95570 0.00561 0.03996 0.00000 0.03577 1.99147 A29 2.07911 -0.00212 -0.04571 0.00000 -0.04845 2.03066 A30 2.17830 0.00217 0.06930 0.00000 0.05502 2.23331 A31 2.01651 -0.00187 -0.03745 0.00000 -0.03957 1.97694 A32 1.62717 -0.00018 0.03138 0.00000 0.02788 1.65505 A33 1.89236 0.00039 -0.02608 0.00000 -0.02327 1.86909 A34 2.07524 -0.00010 0.02086 0.00000 0.02220 2.09744 A35 2.12845 -0.00204 -0.04634 0.00000 -0.04850 2.07995 A36 2.07800 0.00192 0.02323 0.00000 0.02102 2.09902 A37 1.90036 -0.00595 -0.07985 0.00000 -0.07354 1.82682 A38 1.59833 0.00783 0.09465 0.00000 0.09393 1.69226 A39 1.70511 -0.00433 -0.05271 0.00000 -0.05133 1.65378 A40 1.27393 0.00971 0.11777 0.00000 0.11470 1.38863 A41 1.74718 -0.00344 -0.03425 0.00000 -0.03670 1.71048 A42 2.12159 -0.00016 0.00292 0.00000 0.00376 2.12535 A43 2.09761 -0.00011 -0.01978 0.00000 -0.02347 2.07414 A44 2.06380 0.00023 0.01659 0.00000 0.01908 2.08288 A45 1.67159 0.00246 0.06419 0.00000 0.06099 1.73258 D1 -0.06091 -0.00257 -0.06858 0.00000 -0.06764 -0.12855 D2 -3.13414 0.00227 0.00754 0.00000 0.00775 -3.12639 D3 -3.12089 0.00152 0.02380 0.00000 0.02904 -3.09184 D4 0.08907 0.00635 0.09993 0.00000 0.10443 0.19350 D5 1.89457 -0.00473 -0.07620 0.00000 -0.07725 1.81732 D6 -1.17866 0.00011 -0.00007 0.00000 -0.00186 -1.18053 D7 0.93896 0.00003 0.01651 0.00000 0.02432 0.96328 D8 3.10748 0.00166 0.04202 0.00000 0.04570 -3.13001 D9 3.03502 0.00140 0.01579 0.00000 0.01789 3.05291 D10 -1.07964 0.00303 0.04130 0.00000 0.03926 -1.04038 D11 3.12015 0.00038 -0.02302 0.00000 -0.02257 3.09758 D12 -0.06499 -0.00591 -0.07156 0.00000 -0.06988 -0.13487 D13 1.48855 -0.00611 -0.09122 0.00000 -0.09219 1.39636 D14 2.01098 -0.00924 -0.13328 0.00000 -0.12881 1.88217 D15 0.04716 0.00526 0.05345 0.00000 0.05336 0.10052 D16 -3.13798 -0.00103 0.00491 0.00000 0.00606 -3.13192 D17 -1.58444 -0.00122 -0.01475 0.00000 -0.01626 -1.60070 D18 -1.06201 -0.00435 -0.05681 0.00000 -0.05287 -1.11488 D19 1.86850 0.00443 0.06842 0.00000 0.06606 1.93456 D20 -1.31664 -0.00186 0.01988 0.00000 0.01875 -1.29789 D21 0.23690 -0.00206 0.00022 0.00000 -0.00356 0.23334 D22 0.75933 -0.00519 -0.04184 0.00000 -0.04018 0.71915 D23 3.03359 0.00068 0.03445 0.00000 0.03609 3.06969 D24 0.89819 -0.00026 0.00265 0.00000 0.00714 0.90533 D25 1.23620 0.00205 0.02385 0.00000 0.02311 1.25931 D26 -1.94800 -0.00412 -0.02393 0.00000 -0.02492 -1.97292 D27 -0.67476 0.00806 0.09790 0.00000 0.09284 -0.58192 D28 -1.05279 0.00019 -0.01377 0.00000 -0.02378 -1.07657 D29 3.12083 -0.00046 -0.00947 0.00000 -0.01132 3.10951 D30 3.06538 -0.00381 -0.05162 0.00000 -0.05274 3.01264 D31 -1.08653 -0.00168 -0.01973 0.00000 -0.02470 -1.11124 D32 -1.89183 0.00698 0.08035 0.00000 0.08138 -1.81045 D33 1.19037 0.00275 0.01363 0.00000 0.01629 1.20666 D34 -1.88327 0.00852 0.10378 0.00000 0.10757 -1.77570 D35 1.19892 0.00429 0.03706 0.00000 0.04249 1.24141 D36 0.07449 0.00519 0.08242 0.00000 0.07928 0.15377 D37 -3.12650 0.00097 0.01570 0.00000 0.01420 -3.11231 D38 3.06346 -0.00987 -0.09005 0.00000 -0.09960 2.96387 D39 -0.13753 -0.01410 -0.15677 0.00000 -0.16468 -0.30221 D40 -0.04038 0.00191 -0.00214 0.00000 0.00279 -0.03760 D41 -0.55368 0.00507 0.03866 0.00000 0.03842 -0.51526 D42 -1.85791 -0.00374 -0.06808 0.00000 -0.06512 -1.92303 D43 1.30449 -0.00188 -0.04499 0.00000 -0.04219 1.26230 D44 -1.29586 0.00718 0.09807 0.00000 0.09726 -1.19860 D45 -1.80915 0.01034 0.13887 0.00000 0.13289 -1.67626 D46 -3.11338 0.00154 0.03213 0.00000 0.02935 -3.08402 D47 0.04902 0.00339 0.05521 0.00000 0.05228 0.10130 D48 1.78625 0.00288 0.03122 0.00000 0.03215 1.81840 D49 1.27295 0.00604 0.07202 0.00000 0.06778 1.34073 D50 -0.03128 -0.00276 -0.03472 0.00000 -0.03576 -0.06703 D51 3.13112 -0.00091 -0.01164 0.00000 -0.01283 3.11829 D52 0.73608 -0.00807 -0.10457 0.00000 -0.09827 0.63781 D53 -1.09880 -0.00057 -0.00983 0.00000 -0.00804 -1.10683 D54 2.06292 0.00122 0.01255 0.00000 0.01449 2.07741 Item Value Threshold Converged? Maximum Force 0.033664 0.000450 NO RMS Force 0.007759 0.000300 NO Maximum Displacement 0.303173 0.001800 NO RMS Displacement 0.080938 0.001200 NO Predicted change in Energy=-5.193873D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073064 -0.183270 1.092873 2 6 0 0.206181 0.568325 -0.054661 3 1 0 0.052956 0.367465 2.046944 4 1 0 0.135696 -1.254572 1.192719 5 1 0 0.165921 1.674074 -0.013212 6 6 0 0.215221 -0.120069 -1.294469 7 1 0 0.274339 0.404363 -2.201615 8 1 0 0.245415 -1.177178 -1.279469 9 6 0 -1.606339 -0.507233 -1.733606 10 6 0 -1.886876 -1.350800 -0.569869 11 1 0 -1.597950 -1.011642 -2.712042 12 1 0 -1.679697 0.556234 -1.807515 13 1 0 -1.931832 -2.451282 -0.678394 14 6 0 -1.945755 -0.776666 0.672245 15 1 0 -2.100081 -1.375763 1.579389 16 1 0 -1.879487 0.274215 0.751278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378205 0.000000 3 H 1.101801 2.116734 0.000000 4 H 1.077766 2.209950 1.835088 0.000000 5 H 2.163741 1.107258 2.442178 3.167357 0.000000 6 C 2.392406 1.418130 3.380690 2.734873 2.205221 7 H 3.352533 2.154285 4.254483 3.780581 2.532396 8 H 2.577899 2.132715 3.672599 2.475832 3.120796 9 C 3.303684 2.694608 4.220297 3.486628 3.295263 10 C 2.822977 2.886064 3.682810 2.684543 3.697797 11 H 4.237436 3.579505 5.222583 4.279217 4.196188 12 H 3.468616 2.574720 4.230198 3.946654 2.806314 13 H 3.507260 3.752089 4.394563 3.034444 4.675639 14 C 2.145851 2.639739 2.682103 2.198118 3.306834 15 H 2.526123 3.430516 2.809452 2.272202 4.119788 16 H 2.034315 2.255227 2.328472 2.567688 2.593790 6 7 8 9 10 6 C 0.000000 7 H 1.049494 0.000000 8 H 1.057646 1.830973 0.000000 9 C 1.913326 2.141726 2.020904 0.000000 10 C 2.541368 3.227079 2.253961 1.464441 0.000000 11 H 2.468198 2.402306 2.340440 1.100834 2.188015 12 H 2.076371 1.999159 2.643786 1.068554 2.282864 13 H 3.228612 3.916900 2.593268 2.235787 1.106734 14 C 2.994813 3.818733 2.961558 2.444569 1.369651 15 H 3.898263 4.806528 3.703223 3.460356 2.159951 16 H 2.954377 3.657251 3.278061 2.619145 2.094315 11 12 13 14 15 11 H 0.000000 12 H 1.811929 0.000000 13 H 2.513913 3.222365 0.000000 14 C 3.410217 2.827830 2.151455 0.000000 15 H 4.336023 3.921793 2.506518 1.098018 0.000000 16 H 3.705034 2.582029 3.078154 1.055930 1.859263 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629525 0.316508 0.277336 2 6 0 1.126671 -0.856243 -0.243473 3 1 0 2.516488 0.740141 -0.220456 4 1 0 1.359354 0.798606 1.202629 5 1 0 1.526078 -1.271029 -1.189225 6 6 0 -0.026092 -1.407940 0.371232 7 1 0 -0.474852 -2.277682 -0.007716 8 1 0 -0.372436 -0.969503 1.269249 9 6 0 -1.534950 -0.439257 -0.296462 10 6 0 -1.137564 0.872440 0.219411 11 1 0 -2.430192 -0.891821 0.156927 12 1 0 -1.254609 -0.894047 -1.221871 13 1 0 -1.633572 1.291251 1.115755 14 6 0 -0.052281 1.504103 -0.327496 15 1 0 0.315235 2.462963 0.061300 16 1 0 0.416661 1.073446 -1.169883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7803531 3.9370099 2.4716772 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3094613436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19757933. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.498506095 A.U. after 14 cycles Convg = 0.8486D-08 -V/T = 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016934483 0.025873386 0.013328367 2 6 0.028055688 -0.012146339 0.001212063 3 1 -0.003401430 -0.007534350 -0.004113259 4 1 0.017281945 0.000750790 -0.004715475 5 1 -0.000258543 -0.013036802 -0.000296503 6 6 -0.028191262 0.000851665 0.006973907 7 1 0.025425298 0.009444714 -0.023969138 8 1 0.038096043 -0.013306815 -0.003601215 9 6 0.011278877 -0.028093034 0.019017033 10 6 -0.029822774 0.019277622 -0.014663038 11 1 0.002782261 0.004800109 0.005854505 12 1 -0.033768185 0.006702741 0.004142410 13 1 0.002338098 0.012707993 -0.002668205 14 6 -0.014562822 -0.025829852 0.002744944 15 1 -0.003476902 0.006777976 -0.005871041 16 1 -0.028710774 0.012760197 0.006624646 ------------------------------------------------------------------- Cartesian Forces: Max 0.038096043 RMS 0.016232917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020003198 RMS 0.005922120 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.893 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.88645. Iteration 1 RMS(Cart)= 0.05787156 RMS(Int)= 0.02308586 Iteration 2 RMS(Cart)= 0.01855874 RMS(Int)= 0.00355917 Iteration 3 RMS(Cart)= 0.00016504 RMS(Int)= 0.00355372 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00355372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60443 -0.00627 -0.01046 0.00000 -0.01184 2.59259 R2 2.08210 -0.00726 0.02614 0.00000 0.02614 2.10824 R3 2.03668 -0.00017 0.00272 0.00000 0.00222 2.03890 R4 4.05507 0.01272 0.23901 0.00000 0.24552 4.30059 R5 3.84430 0.01218 0.19788 0.00000 0.19571 4.04001 R6 2.09241 -0.01302 0.02794 0.00000 0.02794 2.12035 R7 2.67988 0.00228 0.02590 0.00000 0.02549 2.70537 R8 4.26176 0.01101 0.40606 0.00000 0.40717 4.66894 R9 4.15384 0.01342 0.22944 0.00000 0.22555 4.37939 R10 1.98326 0.01797 -0.02200 0.00000 -0.02512 1.95814 R11 1.99866 0.00262 -0.01608 0.00000 -0.01822 1.98044 R12 3.61566 -0.00139 0.16805 0.00000 0.17369 3.78935 R13 3.92377 0.01287 0.25628 0.00000 0.25095 4.17472 R14 4.04728 0.01534 0.27600 0.00000 0.27900 4.32628 R15 3.81896 0.00586 0.16345 0.00000 0.15931 3.97826 R16 4.25937 0.01241 0.39811 0.00000 0.40004 4.65941 R17 2.76739 -0.02000 0.06776 0.00000 0.06928 2.83667 R18 2.08027 -0.00738 0.02528 0.00000 0.02528 2.10556 R19 2.01927 0.00583 -0.00482 0.00000 -0.00384 2.01544 R20 2.09142 -0.01247 0.02747 0.00000 0.02747 2.11890 R21 2.58827 -0.00002 -0.01657 0.00000 -0.01611 2.57215 R22 2.07495 -0.00806 0.02279 0.00000 0.02279 2.09774 R23 1.99542 0.00433 -0.01715 0.00000 -0.01888 1.97653 A1 2.03774 0.00744 -0.03794 0.00000 -0.03674 2.00100 A2 2.23140 -0.00908 0.05168 0.00000 0.04406 2.27546 A3 1.64934 -0.00201 0.11909 0.00000 0.11933 1.76867 A4 2.00170 0.00163 -0.02232 0.00000 -0.02218 1.97952 A5 1.86585 -0.00162 -0.05945 0.00000 -0.05815 1.80770 A6 1.58627 -0.00160 -0.02337 0.00000 -0.02468 1.56159 A7 1.87011 0.00076 -0.02492 0.00000 -0.02847 1.84164 A8 2.10589 -0.00390 0.02386 0.00000 0.02446 2.13035 A9 2.05310 0.00521 -0.05663 0.00000 -0.06011 1.99299 A10 2.11498 -0.00156 0.02638 0.00000 0.02462 2.13960 A11 1.65412 -0.00406 0.02267 0.00000 0.02050 1.67462 A12 1.82866 0.00107 -0.04246 0.00000 -0.03705 1.79161 A13 2.11002 0.00167 -0.00361 0.00000 -0.00312 2.10690 A14 2.06344 0.00225 -0.02505 0.00000 -0.02693 2.03651 A15 1.86796 -0.00189 -0.05279 0.00000 -0.04923 1.81873 A16 1.62291 -0.00418 -0.02404 0.00000 -0.02233 1.60058 A17 2.10609 -0.00460 0.02616 0.00000 0.02573 2.13183 A18 1.23986 0.00794 0.09184 0.00000 0.08882 1.32868 A19 1.93382 0.00355 -0.02283 0.00000 -0.02495 1.90887 A20 1.62527 -0.00947 0.04073 0.00000 0.03714 1.66241 A21 1.68761 0.00491 0.11618 0.00000 0.11383 1.80145 A22 1.86446 -0.00265 -0.05048 0.00000 -0.04807 1.81639 A23 0.90916 0.00101 -0.06217 0.00000 -0.05693 0.85223 A24 2.19820 0.00799 0.07073 0.00000 0.06965 2.26785 A25 1.56491 -0.00575 -0.03009 0.00000 -0.02847 1.53644 A26 1.18269 0.00795 0.07966 0.00000 0.07111 1.25380 A27 1.61166 -0.00359 -0.01443 0.00000 -0.01376 1.59790 A28 1.99147 0.00660 0.03171 0.00000 0.02733 2.01880 A29 2.03066 0.00261 -0.04295 0.00000 -0.04447 1.98619 A30 2.23331 -0.00872 0.04877 0.00000 0.03172 2.26503 A31 1.97694 0.00278 -0.03508 0.00000 -0.03721 1.93974 A32 1.65505 -0.00562 0.02471 0.00000 0.02200 1.67705 A33 1.86909 0.00384 -0.02063 0.00000 -0.01817 1.85092 A34 2.09744 -0.00458 0.01968 0.00000 0.02014 2.11758 A35 2.07995 0.00369 -0.04299 0.00000 -0.04407 2.03588 A36 2.09902 0.00073 0.01863 0.00000 0.01614 2.11515 A37 1.82682 -0.00150 -0.06519 0.00000 -0.05885 1.76798 A38 1.69226 0.00200 0.08326 0.00000 0.08230 1.77456 A39 1.65378 -0.00195 -0.04550 0.00000 -0.04341 1.61037 A40 1.38863 0.00496 0.10168 0.00000 0.09870 1.48734 A41 1.71048 -0.00139 -0.03253 0.00000 -0.03548 1.67500 A42 2.12535 0.00219 0.00333 0.00000 0.00367 2.12902 A43 2.07414 0.00117 -0.02081 0.00000 -0.02369 2.05045 A44 2.08288 -0.00343 0.01691 0.00000 0.01901 2.10189 A45 1.73258 -0.00564 0.05407 0.00000 0.05083 1.78341 D1 -0.12855 0.00079 -0.05996 0.00000 -0.05970 -0.18825 D2 -3.12639 0.00281 0.00687 0.00000 0.00633 -3.12007 D3 -3.09184 0.00050 0.02575 0.00000 0.03050 -3.06134 D4 0.19350 0.00252 0.09258 0.00000 0.09654 0.29004 D5 1.81732 -0.00012 -0.06848 0.00000 -0.07148 1.74584 D6 -1.18053 0.00190 -0.00165 0.00000 -0.00544 -1.18597 D7 0.96328 -0.00615 0.02156 0.00000 0.02867 0.99195 D8 -3.13001 -0.00346 0.04051 0.00000 0.04414 -3.08587 D9 3.05291 0.00065 0.01586 0.00000 0.01732 3.07023 D10 -1.04038 0.00334 0.03481 0.00000 0.03280 -1.00758 D11 3.09758 0.00229 -0.02001 0.00000 -0.01949 3.07809 D12 -0.13487 -0.00647 -0.06195 0.00000 -0.06092 -0.19580 D13 1.39636 -0.00299 -0.08173 0.00000 -0.08299 1.31337 D14 1.88217 -0.00418 -0.11418 0.00000 -0.11051 1.77166 D15 0.10052 0.00453 0.04731 0.00000 0.04700 0.14752 D16 -3.13192 -0.00424 0.00537 0.00000 0.00557 -3.12636 D17 -1.60070 -0.00076 -0.01441 0.00000 -0.01649 -1.61719 D18 -1.11488 -0.00195 -0.04687 0.00000 -0.04402 -1.15890 D19 1.93456 -0.00047 0.05856 0.00000 0.05671 1.99127 D20 -1.29789 -0.00924 0.01662 0.00000 0.01528 -1.28261 D21 0.23334 -0.00576 -0.00316 0.00000 -0.00678 0.22655 D22 0.71915 -0.00695 -0.03562 0.00000 -0.03430 0.68485 D23 3.06969 -0.00378 0.03199 0.00000 0.03314 3.10283 D24 0.90533 -0.00089 0.00633 0.00000 0.00993 0.91526 D25 1.25931 0.00353 0.02049 0.00000 0.02036 1.27967 D26 -1.97292 -0.00488 -0.02209 0.00000 -0.02333 -1.99625 D27 -0.58192 0.00522 0.08229 0.00000 0.07714 -0.50478 D28 -1.07657 0.00337 -0.02108 0.00000 -0.03015 -1.10672 D29 3.10951 -0.00070 -0.01004 0.00000 -0.01160 3.09791 D30 3.01264 -0.00108 -0.04675 0.00000 -0.04760 2.96504 D31 -1.11124 -0.00150 -0.02190 0.00000 -0.02643 -1.13767 D32 -1.81045 0.00268 0.07214 0.00000 0.07434 -1.73611 D33 1.20666 0.00129 0.01444 0.00000 0.01823 1.22489 D34 -1.77570 0.00290 0.09536 0.00000 0.09958 -1.67612 D35 1.24141 0.00151 0.03766 0.00000 0.04347 1.28488 D36 0.15377 0.00334 0.07028 0.00000 0.06697 0.22074 D37 -3.11231 0.00194 0.01259 0.00000 0.01086 -3.10145 D38 2.96387 -0.00857 -0.08829 0.00000 -0.09641 2.86745 D39 -0.30221 -0.00997 -0.14598 0.00000 -0.15252 -0.45474 D40 -0.03760 0.00474 0.00247 0.00000 0.00692 -0.03068 D41 -0.51526 0.00687 0.03406 0.00000 0.03398 -0.48128 D42 -1.92303 0.00227 -0.05773 0.00000 -0.05535 -1.97838 D43 1.26230 0.00437 -0.03740 0.00000 -0.03440 1.22789 D44 -1.19860 0.00250 0.08622 0.00000 0.08545 -1.11314 D45 -1.67626 0.00463 0.11780 0.00000 0.11251 -1.56375 D46 -3.08402 0.00003 0.02602 0.00000 0.02318 -3.06085 D47 0.10130 0.00213 0.04634 0.00000 0.04413 0.14542 D48 1.81840 0.00072 0.02850 0.00000 0.02972 1.84812 D49 1.34073 0.00285 0.06008 0.00000 0.05679 1.39752 D50 -0.06703 -0.00175 -0.03170 0.00000 -0.03255 -0.09958 D51 3.11829 0.00035 -0.01137 0.00000 -0.01160 3.10669 D52 0.63781 -0.00160 -0.08711 0.00000 -0.08098 0.55683 D53 -1.10683 0.00121 -0.00712 0.00000 -0.00654 -1.11337 D54 2.07741 0.00311 0.01284 0.00000 0.01444 2.09185 Item Value Threshold Converged? Maximum Force 0.020003 0.000450 NO RMS Force 0.005922 0.000300 NO Maximum Displacement 0.268802 0.001800 NO RMS Displacement 0.072400 0.001200 NO Predicted change in Energy=-7.415411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102062 -0.171332 1.017528 2 6 0 0.303846 0.626254 -0.080358 3 1 0 0.069633 0.374849 1.989778 4 1 0 0.186675 -1.241129 1.129279 5 1 0 0.248707 1.745406 -0.021717 6 6 0 0.315979 -0.081025 -1.325005 7 1 0 0.404598 0.428890 -2.222694 8 1 0 0.355260 -1.126929 -1.271596 9 6 0 -1.614120 -0.499840 -1.671844 10 6 0 -1.979936 -1.402774 -0.529829 11 1 0 -1.607021 -1.008792 -2.662999 12 1 0 -1.750830 0.552267 -1.780704 13 1 0 -2.013664 -2.516535 -0.654920 14 6 0 -2.053607 -0.829305 0.702392 15 1 0 -2.242325 -1.426842 1.618692 16 1 0 -1.984482 0.213039 0.754591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371938 0.000000 3 H 1.115633 2.098458 0.000000 4 H 1.078941 2.228020 1.834542 0.000000 5 H 2.185273 1.122042 2.440616 3.201254 0.000000 6 C 2.354013 1.431621 3.355041 2.717733 2.244758 7 H 3.309204 2.153766 4.226114 3.751290 2.569400 8 H 2.493465 2.120223 3.601873 2.409495 3.134304 9 C 3.207166 2.734869 4.124025 3.411548 3.351741 10 C 2.871494 3.087822 3.702580 2.733674 3.890509 11 H 4.143498 3.604834 5.135559 4.201511 4.243312 12 H 3.433207 2.668023 4.190717 3.929147 2.918178 13 H 3.573983 3.946911 4.437867 3.106689 4.866560 14 C 2.275774 2.879051 2.759619 2.317476 3.529039 15 H 2.726509 3.685779 2.954479 2.484765 4.354232 16 H 2.137882 2.470695 2.402345 2.639871 2.817433 6 7 8 9 10 6 C 0.000000 7 H 1.036201 0.000000 8 H 1.048003 1.824169 0.000000 9 C 2.005239 2.289366 2.105207 0.000000 10 C 2.765963 3.450621 2.465654 1.501102 0.000000 11 H 2.519704 2.511456 2.408423 1.114213 2.201068 12 H 2.209167 2.203735 2.741260 1.066523 2.332244 13 H 3.436271 4.120854 2.814799 2.293649 1.121272 14 C 3.207054 4.022680 3.128554 2.436943 1.361125 15 H 4.125712 5.020577 3.897584 3.475860 2.164618 16 H 3.115014 3.823417 3.372735 2.555964 2.064124 11 12 13 14 15 11 H 0.000000 12 H 1.798897 0.000000 13 H 2.543822 3.279332 0.000000 14 C 3.399634 2.857653 2.165788 0.000000 15 H 4.348708 3.964131 2.531606 1.110077 0.000000 16 H 3.649009 2.568539 3.072157 1.045937 1.871461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.160334 1.119568 0.282907 2 6 0 1.513680 -0.088585 -0.262735 3 1 0 1.620426 2.006571 -0.213256 4 1 0 0.696894 1.350151 1.229569 5 1 0 2.062732 -0.163704 -1.238377 6 6 0 0.896152 -1.218184 0.363529 7 1 0 1.047800 -2.175306 -0.003393 8 1 0 0.395449 -1.040123 1.266801 9 6 0 -0.992335 -1.182746 -0.309780 10 6 0 -1.527137 0.109224 0.236212 11 1 0 -1.457964 -2.088727 0.141727 12 1 0 -0.580638 -1.399583 -1.269446 13 1 0 -2.160822 0.133489 1.160930 14 6 0 -1.032801 1.253860 -0.309775 15 1 0 -1.309060 2.256951 0.077216 16 1 0 -0.422171 1.161458 -1.153917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6498091 3.6317760 2.3271228 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4721920777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758225. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.511976453 A.U. after 15 cycles Convg = 0.8209D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016544697 0.038788733 0.038593445 2 6 0.007533155 -0.020325612 -0.005907377 3 1 -0.003502226 -0.012557278 -0.009073851 4 1 0.011510267 0.000896845 -0.009034248 5 1 0.001372758 -0.022602802 -0.000948820 6 6 -0.047089340 0.008616385 0.024575316 7 1 0.018792347 0.013039836 -0.035678352 8 1 0.030922116 -0.022747250 -0.004597392 9 6 0.016846789 -0.049197971 0.005364636 10 6 -0.003752967 0.029146400 -0.027949873 11 1 0.002225861 0.008086347 0.011586620 12 1 -0.026119798 0.008717843 0.009476654 13 1 0.001986379 0.022124557 -0.002966368 14 6 -0.010516005 -0.036936539 0.008308675 15 1 0.001394884 0.011239813 -0.010733094 16 1 -0.018148917 0.023710693 0.008984029 ------------------------------------------------------------------- Cartesian Forces: Max 0.049197971 RMS 0.020223892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031180786 RMS 0.008002553 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02463 0.02660 0.02970 0.03298 0.03544 Eigenvalues --- 0.04292 0.04400 0.04599 0.04947 0.05232 Eigenvalues --- 0.05509 0.06311 0.07289 0.07953 0.08263 Eigenvalues --- 0.08670 0.08823 0.10014 0.10993 0.11355 Eigenvalues --- 0.11452 0.12040 0.12601 0.13689 0.14067 Eigenvalues --- 0.14464 0.15381 0.16034 0.28322 0.30931 Eigenvalues --- 0.31950 0.32742 0.34274 0.36518 0.36714 Eigenvalues --- 0.36935 0.36943 0.37234 0.39671 0.41015 Eigenvalues --- 0.42119 0.47696 RFO step: Lambda=-3.18708847D-02 EMin= 2.46319412D-02 Quartic linear search produced a step of -0.04914. Iteration 1 RMS(Cart)= 0.03183430 RMS(Int)= 0.00128315 Iteration 2 RMS(Cart)= 0.00092661 RMS(Int)= 0.00070398 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00070398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59259 -0.00211 0.00058 -0.00839 -0.00701 2.58558 R2 2.10824 -0.01396 -0.00128 -0.03042 -0.03170 2.07654 R3 2.03890 -0.00123 -0.00011 -0.00254 -0.00224 2.03667 R4 4.30059 0.00745 -0.01206 0.08346 0.07176 4.37235 R5 4.04001 0.00988 -0.00962 0.08296 0.07308 4.11309 R6 2.12035 -0.02267 -0.00137 -0.05097 -0.05234 2.06801 R7 2.70537 0.00218 -0.00125 0.00507 0.00378 2.70915 R8 4.66894 -0.00165 -0.02001 0.07022 0.05014 4.71908 R9 4.37939 0.01011 -0.01108 0.10232 0.09096 4.47036 R10 1.95814 0.03118 0.00123 0.08179 0.08327 2.04141 R11 1.98044 0.00826 0.00090 0.02386 0.02476 2.00520 R12 3.78935 -0.00804 -0.00853 -0.03499 -0.04580 3.74355 R13 4.17472 0.00735 -0.01233 0.08223 0.07081 4.24553 R14 4.32628 0.01056 -0.01371 0.07712 0.06392 4.39019 R15 3.97826 0.00298 -0.00783 0.05374 0.04595 4.02422 R16 4.65941 -0.00147 -0.01966 0.07577 0.05623 4.71565 R17 2.83667 -0.03035 -0.00340 -0.07160 -0.07534 2.76133 R18 2.10556 -0.01399 -0.00124 -0.03057 -0.03181 2.07375 R19 2.01544 0.00911 0.00019 0.01990 0.02005 2.03549 R20 2.11890 -0.02171 -0.00135 -0.04880 -0.05015 2.06875 R21 2.57215 0.00772 0.00079 0.01052 0.01130 2.58346 R22 2.09774 -0.01515 -0.00112 -0.03324 -0.03436 2.06338 R23 1.97653 0.01075 0.00093 0.03579 0.03694 2.01347 A1 2.00100 0.01381 0.00181 0.07760 0.07948 2.08048 A2 2.27546 -0.01618 -0.00217 -0.08694 -0.08857 2.18689 A3 1.76867 -0.00873 -0.00586 -0.03068 -0.03801 1.73066 A4 1.97952 0.00321 0.00109 0.01029 0.01120 1.99072 A5 1.80770 0.00077 0.00286 -0.00555 -0.00213 1.80557 A6 1.56159 -0.00071 0.00121 -0.00790 -0.00638 1.55521 A7 1.84164 0.00381 0.00140 0.01421 0.01509 1.85673 A8 2.13035 -0.00739 -0.00120 -0.03605 -0.03775 2.09260 A9 1.99299 0.01121 0.00295 0.07083 0.07448 2.06747 A10 2.13960 -0.00383 -0.00121 -0.03692 -0.03816 2.10144 A11 1.67462 -0.00685 -0.00101 -0.01777 -0.01871 1.65591 A12 1.79161 0.00393 0.00182 0.01008 0.01155 1.80316 A13 2.10690 0.00415 0.00015 0.01540 0.01380 2.12070 A14 2.03651 0.00429 0.00132 -0.00587 -0.00593 2.03058 A15 1.81873 0.00089 0.00242 0.01028 0.01190 1.83063 A16 1.60058 -0.00371 0.00110 0.00021 0.00177 1.60235 A17 2.13183 -0.00953 -0.00126 -0.02283 -0.02610 2.10573 A18 1.32868 0.00614 -0.00436 0.06122 0.05663 1.38531 A19 1.90887 0.00563 0.00123 0.03790 0.03897 1.94784 A20 1.66241 -0.01505 -0.00182 -0.07408 -0.07538 1.58703 A21 1.80145 0.00216 -0.00559 0.01566 0.00993 1.81137 A22 1.81639 -0.00003 0.00236 -0.00345 -0.00150 1.81489 A23 0.85223 0.00511 0.00280 0.00394 0.00578 0.85802 A24 2.26785 0.00901 -0.00342 0.02765 0.02352 2.29137 A25 1.53644 -0.00626 0.00140 -0.01941 -0.01774 1.51869 A26 1.25380 0.00732 -0.00349 0.06885 0.06699 1.32078 A27 1.59790 -0.00295 0.00068 -0.00745 -0.00711 1.59079 A28 2.01880 0.00812 -0.00134 0.06063 0.06052 2.07932 A29 1.98619 0.00606 0.00218 0.02929 0.03069 2.01689 A30 2.26503 -0.01661 -0.00156 -0.08104 -0.08215 2.18288 A31 1.93974 0.00625 0.00183 0.01562 0.01579 1.95552 A32 1.67705 -0.00864 -0.00108 -0.03270 -0.03320 1.64385 A33 1.85092 0.00664 0.00089 0.02478 0.02472 1.87564 A34 2.11758 -0.00791 -0.00099 -0.03938 -0.04036 2.07722 A35 2.03588 0.00821 0.00217 0.03922 0.04113 2.07701 A36 2.11515 -0.00020 -0.00079 -0.00104 -0.00151 2.11364 A37 1.76798 0.00021 0.00289 0.00303 0.00545 1.77342 A38 1.77456 -0.00119 -0.00404 0.00329 -0.00008 1.77449 A39 1.61037 -0.00091 0.00213 0.00197 0.00390 1.61428 A40 1.48734 0.00260 -0.00485 0.02161 0.01699 1.50432 A41 1.67500 -0.00009 0.00174 -0.00823 -0.00667 1.66833 A42 2.12902 0.00440 -0.00018 0.01740 0.01685 2.14586 A43 2.05045 0.00125 0.00116 0.00578 0.00760 2.05806 A44 2.10189 -0.00576 -0.00093 -0.02419 -0.02552 2.07637 A45 1.78341 -0.01001 -0.00250 -0.04721 -0.04992 1.73349 D1 -0.18825 0.00301 0.00293 0.02305 0.02631 -0.16194 D2 -3.12007 0.00332 -0.00031 0.03763 0.03772 -3.08235 D3 -3.06134 -0.00235 -0.00150 0.01256 0.01138 -3.04996 D4 0.29004 -0.00204 -0.00474 0.02714 0.02279 0.31283 D5 1.74584 0.00433 0.00351 0.02936 0.03134 1.77719 D6 -1.18597 0.00464 0.00027 0.04394 0.04275 -1.14322 D7 0.99195 -0.01191 -0.00141 -0.07377 -0.07479 0.91715 D8 -3.08587 -0.00748 -0.00217 -0.05215 -0.05405 -3.13992 D9 3.07023 0.00006 -0.00085 -0.00301 -0.00385 3.06638 D10 -1.00758 0.00449 -0.00161 0.01861 0.01689 -0.99069 D11 3.07809 0.00269 0.00096 0.04123 0.04207 3.12016 D12 -0.19580 -0.00713 0.00299 -0.07065 -0.06808 -0.26387 D13 1.31337 -0.00134 0.00408 -0.02031 -0.01637 1.29700 D14 1.77166 -0.00170 0.00543 -0.02855 -0.02393 1.74774 D15 0.14752 0.00347 -0.00231 0.05569 0.05339 0.20091 D16 -3.12636 -0.00635 -0.00027 -0.05620 -0.05676 3.10006 D17 -1.61719 -0.00056 0.00081 -0.00586 -0.00505 -1.62224 D18 -1.15890 -0.00092 0.00216 -0.01410 -0.01261 -1.17151 D19 1.99127 -0.00386 -0.00279 0.02547 0.02296 2.01423 D20 -1.28261 -0.01367 -0.00075 -0.08641 -0.08719 -1.36981 D21 0.22655 -0.00789 0.00033 -0.03607 -0.03548 0.19107 D22 0.68485 -0.00825 0.00169 -0.04431 -0.04304 0.64181 D23 3.10283 -0.00678 -0.00163 -0.03750 -0.03933 3.06349 D24 0.91526 -0.00144 -0.00049 0.00510 0.00445 0.91971 D25 1.27967 0.00409 -0.00100 0.04058 0.03881 1.31848 D26 -1.99625 -0.00473 0.00115 -0.06988 -0.06708 -2.06333 D27 -0.50478 0.00325 -0.00379 0.02069 0.01632 -0.48846 D28 -1.10672 0.00679 0.00148 0.04300 0.04444 -1.06228 D29 3.09791 -0.00083 0.00057 0.00539 0.00663 3.10454 D30 2.96504 0.00057 0.00234 -0.01974 -0.01769 2.94735 D31 -1.13767 -0.00113 0.00130 -0.02658 -0.02571 -1.16338 D32 -1.73611 -0.00140 -0.00365 -0.00060 -0.00425 -1.74036 D33 1.22489 -0.00074 -0.00090 -0.00762 -0.00868 1.21621 D34 -1.67612 -0.00117 -0.00489 -0.00479 -0.01039 -1.68651 D35 1.28488 -0.00051 -0.00214 -0.01181 -0.01483 1.27005 D36 0.22074 0.00242 -0.00329 0.01697 0.01377 0.23451 D37 -3.10145 0.00308 -0.00053 0.00996 0.00934 -3.09211 D38 2.86745 -0.00557 0.00474 -0.06438 -0.05739 2.81006 D39 -0.45474 -0.00491 0.00749 -0.07140 -0.06182 -0.51656 D40 -0.03068 0.00588 -0.00034 0.02959 0.02978 -0.00090 D41 -0.48128 0.00768 -0.00167 0.04170 0.04035 -0.44093 D42 -1.97838 0.00521 0.00272 0.01511 0.01770 -1.96068 D43 1.22789 0.00724 0.00169 0.03407 0.03573 1.26362 D44 -1.11314 -0.00016 -0.00420 0.01684 0.01342 -1.09972 D45 -1.56375 0.00163 -0.00553 0.02895 0.02399 -1.53976 D46 -3.06085 -0.00084 -0.00114 0.00236 0.00134 -3.05950 D47 0.14542 0.00119 -0.00217 0.02132 0.01937 0.16480 D48 1.84812 -0.00036 -0.00146 0.00558 0.00473 1.85285 D49 1.39752 0.00144 -0.00279 0.01769 0.01530 1.41282 D50 -0.09958 -0.00104 0.00160 -0.00890 -0.00735 -0.10693 D51 3.10669 0.00099 0.00057 0.01006 0.01068 3.11737 D52 0.55683 0.00269 0.00398 0.01015 0.01319 0.57002 D53 -1.11337 0.00358 0.00032 0.01139 0.01115 -1.10222 D54 2.09185 0.00518 -0.00071 0.02844 0.02685 2.11870 Item Value Threshold Converged? Maximum Force 0.031181 0.000450 NO RMS Force 0.008003 0.000300 NO Maximum Displacement 0.132222 0.001800 NO RMS Displacement 0.031929 0.001200 NO Predicted change in Energy=-1.917101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115336 -0.141050 1.063868 2 6 0 0.304859 0.590918 -0.076466 3 1 0 0.061961 0.377562 2.031172 4 1 0 0.229013 -1.209797 1.143993 5 1 0 0.249351 1.683212 -0.039043 6 6 0 0.298190 -0.093159 -1.336331 7 1 0 0.423477 0.438722 -2.268201 8 1 0 0.393870 -1.149289 -1.299200 9 6 0 -1.606443 -0.521556 -1.672801 10 6 0 -1.974658 -1.378129 -0.547676 11 1 0 -1.599015 -1.008678 -2.656113 12 1 0 -1.820799 0.531563 -1.744975 13 1 0 -1.999890 -2.462985 -0.692222 14 6 0 -2.063579 -0.829861 0.701513 15 1 0 -2.259844 -1.422273 1.597481 16 1 0 -2.011055 0.231001 0.785597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368231 0.000000 3 H 1.098857 2.132289 0.000000 4 H 1.077757 2.176658 1.826116 0.000000 5 H 2.135955 1.094344 2.454715 3.125618 0.000000 6 C 2.407630 1.433620 3.408440 2.720969 2.200190 7 H 3.396140 2.200213 4.314979 3.794535 2.558950 8 H 2.584224 2.128690 3.678697 2.449495 3.103538 9 C 3.255558 2.727445 4.160697 3.431748 3.312724 10 C 2.914706 3.048833 3.725685 2.783207 3.817950 11 H 4.186888 3.583018 5.162474 4.221722 4.184709 12 H 3.477158 2.702937 4.222297 3.947176 2.919251 13 H 3.598529 3.875221 4.442613 3.148042 4.762004 14 C 2.313748 2.869383 2.782765 2.365611 3.494797 15 H 2.750955 3.665069 2.969557 2.538741 4.314894 16 H 2.176556 2.497228 2.422877 2.687424 2.810407 6 7 8 9 10 6 C 0.000000 7 H 1.080267 0.000000 8 H 1.061105 1.860543 0.000000 9 C 1.981000 2.323190 2.129525 0.000000 10 C 2.727447 3.465864 2.495412 1.461234 0.000000 11 H 2.485837 2.517124 2.415072 1.097381 2.173271 12 H 2.246638 2.306330 2.815801 1.077134 2.259231 13 H 3.363350 4.095891 2.797196 2.210312 1.094733 14 C 3.205229 4.076021 3.184955 2.437497 1.367106 15 H 4.113069 5.060337 3.937953 3.454413 2.164481 16 H 3.152820 3.910982 3.469185 2.602647 2.090034 11 12 13 14 15 11 H 0.000000 12 H 1.803248 0.000000 13 H 2.476404 3.179257 0.000000 14 C 3.394326 2.810288 2.147940 0.000000 15 H 4.324444 3.896441 2.528517 1.091893 0.000000 16 H 3.681297 2.555451 3.072724 1.065484 1.858592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304898 1.033374 0.262952 2 6 0 1.479853 -0.221071 -0.254554 3 1 0 1.809283 1.885225 -0.213946 4 1 0 0.891374 1.254668 1.233307 5 1 0 1.987759 -0.348779 -1.215445 6 6 0 0.756580 -1.309905 0.334158 7 1 0 0.842567 -2.316781 -0.047658 8 1 0 0.321737 -1.127119 1.284656 9 6 0 -1.108622 -1.079753 -0.292273 10 6 0 -1.495532 0.225601 0.238347 11 1 0 -1.639624 -1.940371 0.133894 12 1 0 -0.782480 -1.265473 -1.301905 13 1 0 -2.097702 0.270338 1.151491 14 6 0 -0.920711 1.350477 -0.284351 15 1 0 -1.105334 2.350886 0.112295 16 1 0 -0.326375 1.245070 -1.162365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6092792 3.6544726 2.3130744 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4807536775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758225. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.536468981 A.U. after 13 cycles Convg = 0.5529D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016628505 0.017732760 0.015179389 2 6 0.007383296 -0.014806341 -0.002511465 3 1 -0.001822490 -0.003893631 -0.005025545 4 1 0.007925400 -0.001475646 -0.004033763 5 1 0.000314844 -0.004145797 -0.000868624 6 6 -0.043822145 0.004887705 0.000686324 7 1 0.013588232 -0.001645076 -0.002745742 8 1 0.028589161 -0.012604048 -0.005168273 9 6 0.020093853 -0.013390883 0.005811910 10 6 -0.006444124 0.023602101 -0.006768959 11 1 0.001479329 0.003409587 0.003418221 12 1 -0.019434947 0.001366181 0.005385825 13 1 0.001033885 0.004638463 -0.000679955 14 6 -0.008215240 -0.015388144 -0.005958661 15 1 -0.000220863 0.003235850 -0.002748302 16 1 -0.017076696 0.008476920 0.006027618 ------------------------------------------------------------------- Cartesian Forces: Max 0.043822145 RMS 0.011957445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014648799 RMS 0.003921551 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.45D-02 DEPred=-1.92D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 4.34D-01 DXNew= 8.4853D-01 1.3017D+00 Trust test= 1.28D+00 RLast= 4.34D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02289 0.02480 0.02982 0.03344 0.03462 Eigenvalues --- 0.04242 0.04401 0.04557 0.05020 0.05323 Eigenvalues --- 0.05627 0.06112 0.06904 0.07391 0.08018 Eigenvalues --- 0.08162 0.08620 0.10049 0.11000 0.11182 Eigenvalues --- 0.11610 0.11832 0.12619 0.12804 0.13835 Eigenvalues --- 0.14147 0.14820 0.16212 0.27806 0.31097 Eigenvalues --- 0.31837 0.33091 0.34472 0.36457 0.36539 Eigenvalues --- 0.36882 0.36943 0.37712 0.40202 0.40788 Eigenvalues --- 0.42814 0.48825 RFO step: Lambda=-1.48307381D-02 EMin= 2.28932294D-02 Quartic linear search produced a step of 1.06950. Iteration 1 RMS(Cart)= 0.05045493 RMS(Int)= 0.00477511 Iteration 2 RMS(Cart)= 0.00320479 RMS(Int)= 0.00313952 Iteration 3 RMS(Cart)= 0.00001216 RMS(Int)= 0.00313947 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00313947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58558 -0.00391 -0.00749 -0.01425 -0.02048 2.56510 R2 2.07654 -0.00618 -0.03391 -0.00304 -0.03695 2.03959 R3 2.03667 0.00090 -0.00239 0.00760 0.00541 2.04208 R4 4.37235 0.00609 0.07675 0.10929 0.18634 4.55869 R5 4.11309 0.00854 0.07816 0.12827 0.20675 4.31985 R6 2.06801 -0.00419 -0.05598 0.02225 -0.03373 2.03428 R7 2.70915 -0.00115 0.00404 -0.00341 0.00082 2.70997 R8 4.71908 0.00204 0.05363 0.12085 0.17444 4.89352 R9 4.47036 0.00776 0.09728 0.11723 0.21367 4.68403 R10 2.04141 0.00267 0.08906 -0.05139 0.03910 2.08051 R11 2.00520 0.00510 0.02648 0.00661 0.03489 2.04009 R12 3.74355 -0.00837 -0.04899 -0.06297 -0.11792 3.62563 R13 4.24553 0.00479 0.07573 0.07318 0.15079 4.39632 R14 4.39019 0.00069 0.06836 0.03672 0.10546 4.49565 R15 4.02422 0.00340 0.04915 0.07918 0.12902 4.15324 R16 4.71565 0.00341 0.06014 0.13852 0.19923 4.91488 R17 2.76133 -0.01465 -0.08058 -0.00332 -0.08610 2.67524 R18 2.07375 -0.00457 -0.03402 0.00501 -0.02901 2.04474 R19 2.03549 0.00301 0.02145 -0.00362 0.01848 2.05397 R20 2.06875 -0.00454 -0.05364 0.01879 -0.03485 2.03390 R21 2.58346 -0.00303 0.01209 -0.02242 -0.01063 2.57283 R22 2.06338 -0.00397 -0.03675 0.00939 -0.02736 2.03602 R23 2.01347 0.00253 0.03951 -0.00582 0.03455 2.04802 A1 2.08048 0.00501 0.08501 -0.00884 0.07655 2.15703 A2 2.18689 -0.00680 -0.09473 -0.00354 -0.09736 2.08953 A3 1.73066 -0.00463 -0.04065 -0.00991 -0.05370 1.67696 A4 1.99072 0.00226 0.01198 0.01440 0.02551 2.01623 A5 1.80557 0.00067 -0.00228 -0.00479 -0.00556 1.80001 A6 1.55521 -0.00044 -0.00682 -0.01331 -0.01898 1.53623 A7 1.85673 0.00088 0.01614 -0.00704 0.00841 1.86514 A8 2.09260 -0.00280 -0.04037 0.00869 -0.03341 2.05919 A9 2.06747 0.00479 0.07966 -0.00039 0.08138 2.14885 A10 2.10144 -0.00191 -0.04081 -0.00807 -0.04905 2.05239 A11 1.65591 -0.00291 -0.02001 0.00233 -0.01728 1.63863 A12 1.80316 0.00114 0.01235 -0.00847 0.00283 1.80600 A13 2.12070 -0.00103 0.01476 -0.03320 -0.03131 2.08938 A14 2.03058 0.00252 -0.00634 0.00599 -0.01083 2.01976 A15 1.83063 -0.00024 0.01273 0.00184 0.01138 1.84202 A16 1.60235 -0.00258 0.00189 -0.00370 0.00219 1.60454 A17 2.10573 -0.00361 -0.02792 -0.00711 -0.05026 2.05547 A18 1.38531 0.00574 0.06056 0.07361 0.13403 1.51934 A19 1.94784 0.00494 0.04168 0.06093 0.10055 2.04839 A20 1.58703 -0.01033 -0.08062 -0.07534 -0.15192 1.43510 A21 1.81137 0.00194 0.01062 0.02475 0.03632 1.84769 A22 1.81489 -0.00146 -0.00160 -0.01567 -0.02035 1.79454 A23 0.85802 0.00044 0.00618 -0.02381 -0.02124 0.83677 A24 2.29137 0.00252 0.02516 0.00494 0.02761 2.31899 A25 1.51869 -0.00215 -0.01898 -0.00461 -0.02110 1.49759 A26 1.32078 0.00753 0.07164 0.08156 0.15705 1.47783 A27 1.59079 -0.00304 -0.00760 -0.01475 -0.02287 1.56793 A28 2.07932 0.00727 0.06473 0.06819 0.13715 2.21647 A29 2.01689 0.00334 0.03283 0.00688 0.03574 2.05262 A30 2.18288 -0.00986 -0.08786 -0.04306 -0.13326 2.04962 A31 1.95552 0.00270 0.01688 -0.01002 -0.00183 1.95369 A32 1.64385 -0.00472 -0.03551 -0.01216 -0.04378 1.60007 A33 1.87564 0.00457 0.02644 0.01934 0.04204 1.91768 A34 2.07722 -0.00268 -0.04317 0.00767 -0.03532 2.04189 A35 2.07701 0.00370 0.04399 0.00551 0.04893 2.12594 A36 2.11364 -0.00101 -0.00161 -0.01558 -0.01698 2.09666 A37 1.77342 -0.00112 0.00582 -0.02569 -0.02134 1.75208 A38 1.77449 0.00029 -0.00008 0.02166 0.02379 1.79828 A39 1.61428 -0.00159 0.00418 -0.01893 -0.01569 1.59859 A40 1.50432 0.00176 0.01817 0.02270 0.04128 1.54561 A41 1.66833 0.00085 -0.00713 0.00404 -0.00278 1.66555 A42 2.14586 0.00156 0.01802 -0.00613 0.01155 2.15742 A43 2.05806 0.00179 0.00813 0.01496 0.02441 2.08246 A44 2.07637 -0.00344 -0.02730 -0.00956 -0.03823 2.03814 A45 1.73349 -0.00562 -0.05339 -0.02433 -0.07785 1.65564 D1 -0.16194 0.00176 0.02814 0.01409 0.04326 -0.11868 D2 -3.08235 0.00156 0.04034 0.01399 0.05540 -3.02695 D3 -3.04996 -0.00101 0.01217 0.00206 0.01518 -3.03478 D4 0.31283 -0.00121 0.02437 0.00196 0.02732 0.34014 D5 1.77719 0.00145 0.03352 -0.00170 0.02724 1.80443 D6 -1.14322 0.00125 0.04572 -0.00180 0.03938 -1.10384 D7 0.91715 -0.00445 -0.07999 -0.00311 -0.08302 0.83413 D8 -3.13992 -0.00308 -0.05781 -0.01158 -0.06949 3.07378 D9 3.06638 -0.00059 -0.00412 -0.01826 -0.02274 3.04364 D10 -0.99069 0.00078 0.01806 -0.02672 -0.00920 -0.99990 D11 3.12016 0.00446 0.04500 0.08465 0.12745 -3.03557 D12 -0.26387 -0.00568 -0.07281 -0.07214 -0.14489 -0.40877 D13 1.29700 0.00025 -0.01751 0.01166 -0.00514 1.29186 D14 1.74774 -0.00079 -0.02559 -0.00268 -0.03092 1.71682 D15 0.20091 0.00437 0.05710 0.08235 0.13758 0.33850 D16 3.10006 -0.00577 -0.06071 -0.07444 -0.13476 2.96530 D17 -1.62224 0.00016 -0.00540 0.00935 0.00499 -1.61725 D18 -1.17151 -0.00088 -0.01348 -0.00498 -0.02079 -1.19230 D19 2.01423 0.00082 0.02456 0.07645 0.10039 2.11462 D20 -1.36981 -0.00932 -0.09325 -0.08034 -0.17195 -1.54176 D21 0.19107 -0.00339 -0.03795 0.00345 -0.03220 0.15887 D22 0.64181 -0.00443 -0.04603 -0.01088 -0.05798 0.58383 D23 3.06349 -0.00403 -0.04207 -0.02764 -0.07050 2.99299 D24 0.91971 -0.00132 0.00476 -0.01773 -0.01384 0.90587 D25 1.31848 0.00302 0.04151 0.04915 0.08683 1.40531 D26 -2.06333 -0.00665 -0.07174 -0.11010 -0.17734 -2.24067 D27 -0.48846 0.00189 0.01745 0.01371 0.02716 -0.46129 D28 -1.06228 0.00283 0.04753 -0.00492 0.04015 -1.02213 D29 3.10454 -0.00112 0.00709 -0.01666 -0.00714 3.09740 D30 2.94735 0.00114 -0.01892 -0.00534 -0.02744 2.91990 D31 -1.16338 -0.00061 -0.02749 -0.02171 -0.05324 -1.21662 D32 -1.74036 0.00105 -0.00454 0.03019 0.02660 -1.71375 D33 1.21621 0.00107 -0.00928 0.01414 0.00518 1.22139 D34 -1.68651 -0.00036 -0.01112 0.02552 0.01202 -1.67449 D35 1.27005 -0.00034 -0.01586 0.00946 -0.00940 1.26065 D36 0.23451 0.00207 0.01473 0.03003 0.04380 0.27831 D37 -3.09211 0.00209 0.00999 0.01397 0.02238 -3.06973 D38 2.81006 -0.00442 -0.06138 -0.06520 -0.11818 2.69188 D39 -0.51656 -0.00441 -0.06612 -0.08126 -0.13960 -0.65616 D40 -0.00090 0.00316 0.03185 0.01149 0.04342 0.04253 D41 -0.44093 0.00400 0.04315 0.02149 0.06329 -0.37764 D42 -1.96068 0.00291 0.01893 0.00675 0.02401 -1.93666 D43 1.26362 0.00431 0.03821 0.01757 0.05401 1.31763 D44 -1.09972 0.00010 0.01436 0.01591 0.03258 -1.06714 D45 -1.53976 0.00093 0.02566 0.02590 0.05244 -1.48731 D46 -3.05950 -0.00016 0.00144 0.01117 0.01317 -3.04633 D47 0.16480 0.00124 0.02072 0.02198 0.04316 0.20796 D48 1.85285 -0.00005 0.00506 0.00211 0.00880 1.86165 D49 1.41282 0.00078 0.01636 0.01211 0.02867 1.44148 D50 -0.10693 -0.00031 -0.00786 -0.00263 -0.01061 -0.11754 D51 3.11737 0.00109 0.01143 0.00819 0.01939 3.13676 D52 0.57002 0.00090 0.01411 -0.00026 0.01069 0.58072 D53 -1.10222 0.00198 0.01193 0.01690 0.02665 -1.07557 D54 2.11870 0.00309 0.02872 0.02717 0.05244 2.17113 Item Value Threshold Converged? Maximum Force 0.014649 0.000450 NO RMS Force 0.003922 0.000300 NO Maximum Displacement 0.256373 0.001800 NO RMS Displacement 0.051335 0.001200 NO Predicted change in Energy=-1.790607D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155611 -0.103910 1.096999 2 6 0 0.309400 0.544949 -0.085306 3 1 0 0.085846 0.398976 2.049436 4 1 0 0.305542 -1.173007 1.144860 5 1 0 0.252572 1.619942 -0.082633 6 6 0 0.264474 -0.119441 -1.355375 7 1 0 0.495340 0.442407 -2.273601 8 1 0 0.492498 -1.174549 -1.340560 9 6 0 -1.585343 -0.531082 -1.654976 10 6 0 -1.983885 -1.338821 -0.562797 11 1 0 -1.574197 -0.985494 -2.636901 12 1 0 -1.956466 0.490087 -1.684289 13 1 0 -1.996152 -2.403302 -0.721348 14 6 0 -2.108334 -0.833800 0.695417 15 1 0 -2.326415 -1.436812 1.561237 16 1 0 -2.089717 0.240059 0.840434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357393 0.000000 3 H 1.079304 2.151374 0.000000 4 H 1.080620 2.112984 1.826926 0.000000 5 H 2.091076 1.076497 2.462575 3.051248 0.000000 6 C 2.454838 1.434052 3.448681 2.713459 2.155334 7 H 3.431447 2.198573 4.342606 3.785692 2.499173 8 H 2.683553 2.136787 3.759444 2.492442 3.073943 9 C 3.284321 2.685472 4.168999 3.438982 3.236835 10 C 2.976134 3.005952 3.758655 2.860955 3.739863 11 H 4.208496 3.521481 5.160838 4.227327 4.080400 12 H 3.542494 2.773789 4.256764 3.985806 2.953256 13 H 3.636437 3.796354 4.456986 3.208450 4.653086 14 C 2.412355 2.890661 2.857889 2.478681 3.492863 15 H 2.855276 3.685920 3.070417 2.677716 4.324030 16 H 2.285965 2.589540 2.493995 2.797624 2.870967 6 7 8 9 10 6 C 0.000000 7 H 1.100960 0.000000 8 H 1.079567 1.866847 0.000000 9 C 1.918601 2.378996 2.197801 0.000000 10 C 2.677720 3.499455 2.600840 1.415674 0.000000 11 H 2.402721 2.540447 2.446930 1.082031 2.143500 12 H 2.326431 2.522086 2.981037 1.086913 2.145554 13 H 3.275429 4.088408 2.843701 2.132048 1.076293 14 C 3.216562 4.150047 3.320487 2.426830 1.361483 15 H 4.117620 5.118569 4.054069 3.422508 2.153706 16 H 3.239295 4.052244 3.664108 2.660099 2.114976 11 12 13 14 15 11 H 0.000000 12 H 1.797482 0.000000 13 H 2.420241 3.049677 0.000000 14 C 3.378262 2.727405 2.117343 0.000000 15 H 4.288809 3.792524 2.500674 1.077417 0.000000 16 H 3.722849 2.540570 3.071689 1.083767 1.840511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386289 1.026541 0.242299 2 6 0 1.452015 -0.234924 -0.254594 3 1 0 1.862767 1.876618 -0.221636 4 1 0 1.019427 1.188664 1.245728 5 1 0 1.914145 -0.375400 -1.216648 6 6 0 0.705822 -1.331612 0.290363 7 1 0 0.876116 -2.350390 -0.090692 8 1 0 0.399680 -1.224354 1.320042 9 6 0 -1.107114 -1.048787 -0.270264 10 6 0 -1.477775 0.217524 0.242768 11 1 0 -1.618182 -1.917978 0.122301 12 1 0 -0.939509 -1.125608 -1.341425 13 1 0 -2.040395 0.227242 1.160249 14 6 0 -0.950253 1.372864 -0.247687 15 1 0 -1.145767 2.344407 0.175048 16 1 0 -0.382175 1.347160 -1.170279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6076870 3.6394303 2.2964889 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6883703435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758225. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.557481231 A.U. after 13 cycles Convg = 0.6869D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017878888 -0.005871069 -0.007250210 2 6 0.006101608 -0.000127221 0.006775233 3 1 -0.000549787 0.004850252 0.002996919 4 1 0.001883207 -0.002312496 0.002425255 5 1 -0.001098836 0.010262268 -0.001193022 6 6 -0.041472193 -0.011378604 -0.011522221 7 1 0.005125820 -0.006840347 0.008553522 8 1 0.019375552 -0.001023943 -0.004489478 9 6 0.031293707 0.030305567 -0.008048930 10 6 -0.009532930 -0.001732963 0.022011026 11 1 -0.001145035 -0.002347671 -0.004864281 12 1 -0.006222110 -0.000439973 -0.001021984 13 1 0.000147531 -0.010363442 0.001385894 14 6 -0.008915631 0.004652323 -0.011414512 15 1 -0.001406387 -0.004646652 0.004109212 16 1 -0.011463405 -0.002986029 0.001547578 ------------------------------------------------------------------- Cartesian Forces: Max 0.041472193 RMS 0.011461568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018493650 RMS 0.003563460 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.10D-02 DEPred=-1.79D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 8.32D-01 DXNew= 1.4270D+00 2.4969D+00 Trust test= 1.17D+00 RLast= 8.32D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01607 0.02460 0.02987 0.03342 0.03396 Eigenvalues --- 0.04054 0.04347 0.04515 0.05127 0.05493 Eigenvalues --- 0.05699 0.05760 0.06567 0.07519 0.07765 Eigenvalues --- 0.08014 0.08573 0.10131 0.10942 0.11235 Eigenvalues --- 0.11495 0.12019 0.12578 0.12799 0.13846 Eigenvalues --- 0.14134 0.14901 0.16814 0.27838 0.31262 Eigenvalues --- 0.31692 0.33042 0.34201 0.36519 0.36814 Eigenvalues --- 0.36941 0.36947 0.39939 0.40267 0.42716 Eigenvalues --- 0.46814 0.49734 RFO step: Lambda=-1.16876717D-02 EMin= 1.60729668D-02 Quartic linear search produced a step of 0.44988. Iteration 1 RMS(Cart)= 0.03937714 RMS(Int)= 0.00378044 Iteration 2 RMS(Cart)= 0.00196848 RMS(Int)= 0.00311953 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00311951 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00311951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56510 -0.00215 -0.00921 -0.00425 -0.01345 2.55165 R2 2.03959 0.00494 -0.01662 0.01292 -0.00370 2.03589 R3 2.04208 0.00136 0.00243 0.00368 0.00559 2.04766 R4 4.55869 0.00511 0.08383 0.09822 0.18155 4.74024 R5 4.31985 0.00641 0.09301 0.11030 0.20470 4.52454 R6 2.03428 0.01030 -0.01517 0.02266 0.00748 2.04177 R7 2.70997 0.00594 0.00037 0.02184 0.02244 2.73241 R8 4.89352 0.00491 0.07848 0.08947 0.16791 5.06143 R9 4.68403 0.00345 0.09613 0.08279 0.17888 4.86291 R10 2.08051 -0.00384 0.01759 0.00169 0.02084 2.10135 R11 2.04009 0.00206 0.01570 0.00269 0.02180 2.06188 R12 3.62563 -0.01130 -0.05305 -0.09769 -0.15281 3.47282 R13 4.39632 -0.00059 0.06784 0.01441 0.08110 4.47742 R14 4.49565 -0.00848 0.04744 -0.00738 0.04023 4.53588 R15 4.15324 0.00094 0.05804 0.04017 0.09765 4.25090 R16 4.91488 0.00748 0.08963 0.09451 0.18429 5.09917 R17 2.67524 0.01849 -0.03873 0.05822 0.01782 2.69306 R18 2.04474 0.00539 -0.01305 0.01309 0.00004 2.04478 R19 2.05397 0.00033 0.00831 0.00701 0.01753 2.07150 R20 2.03390 0.01004 -0.01568 0.02283 0.00715 2.04105 R21 2.57283 -0.00566 -0.00478 -0.00908 -0.01419 2.55864 R22 2.03602 0.00619 -0.01231 0.01394 0.00163 2.03765 R23 2.04802 -0.00139 0.01554 -0.00075 0.01508 2.06310 A1 2.15703 -0.00307 0.03444 -0.01611 0.01847 2.17550 A2 2.08953 0.00368 -0.04380 0.02158 -0.02203 2.06750 A3 1.67696 0.00011 -0.02416 -0.01176 -0.03690 1.64006 A4 2.01623 -0.00046 0.01148 -0.00074 0.00992 2.02615 A5 1.80001 0.00073 -0.00250 -0.00111 -0.00341 1.79660 A6 1.53623 0.00030 -0.00854 -0.00765 -0.01522 1.52101 A7 1.86514 -0.00190 0.00378 -0.01695 -0.01299 1.85216 A8 2.05919 0.00156 -0.01503 0.00735 -0.00880 2.05038 A9 2.14885 -0.00064 0.03661 -0.00083 0.03703 2.18588 A10 2.05239 -0.00081 -0.02207 -0.00636 -0.02849 2.02390 A11 1.63863 0.00151 -0.00778 0.00350 -0.00430 1.63433 A12 1.80600 -0.00159 0.00128 -0.01360 -0.01302 1.79298 A13 2.08938 -0.00322 -0.01409 -0.03054 -0.05848 2.03090 A14 2.01976 -0.00135 -0.00487 -0.00340 -0.01958 2.00018 A15 1.84202 0.00084 0.00512 0.00645 0.00878 1.85079 A16 1.60454 0.00034 0.00099 0.00623 0.01045 1.61499 A17 2.05547 0.00036 -0.02261 -0.02803 -0.06902 1.98644 A18 1.51934 0.00196 0.06030 0.04338 0.10534 1.62467 A19 2.04839 0.00526 0.04523 0.06572 0.10904 2.15744 A20 1.43510 -0.00296 -0.06835 -0.05576 -0.12048 1.31462 A21 1.84769 -0.00112 0.01634 0.01075 0.02781 1.87551 A22 1.79454 -0.00029 -0.00916 -0.00435 -0.01661 1.77793 A23 0.83677 0.00068 -0.00956 -0.00904 -0.02281 0.81396 A24 2.31899 -0.00127 0.01242 0.00722 0.01641 2.33539 A25 1.49759 0.00071 -0.00949 0.00008 -0.00623 1.49137 A26 1.47783 0.00481 0.07065 0.05237 0.12549 1.60332 A27 1.56793 -0.00076 -0.01029 -0.00863 -0.01840 1.54952 A28 2.21647 0.00595 0.06170 0.05326 0.11633 2.33280 A29 2.05262 -0.00030 0.01608 -0.01462 -0.00140 2.05122 A30 2.04962 -0.00232 -0.05995 -0.01344 -0.07707 1.97255 A31 1.95369 -0.00001 -0.00082 -0.01504 -0.02304 1.93065 A32 1.60007 0.00036 -0.01970 -0.00415 -0.01989 1.58018 A33 1.91768 0.00261 0.01891 0.02255 0.03849 1.95617 A34 2.04189 0.00253 -0.01589 0.01573 0.00005 2.04194 A35 2.12594 -0.00088 0.02201 -0.00190 0.02023 2.14616 A36 2.09666 -0.00166 -0.00764 -0.01480 -0.02299 2.07367 A37 1.75208 -0.00154 -0.00960 -0.02529 -0.03552 1.71656 A38 1.79828 0.00109 0.01070 0.01847 0.02997 1.82825 A39 1.59859 -0.00077 -0.00706 -0.01129 -0.01910 1.57949 A40 1.54561 0.00004 0.01857 0.01009 0.02884 1.57445 A41 1.66555 0.00069 -0.00125 0.00093 0.00034 1.66589 A42 2.15742 -0.00109 0.00520 -0.00669 -0.00106 2.15636 A43 2.08246 0.00110 0.01098 0.00612 0.01759 2.10005 A44 2.03814 -0.00001 -0.01720 0.00059 -0.01765 2.02049 A45 1.65564 -0.00020 -0.03502 -0.01270 -0.04746 1.60818 D1 -0.11868 0.00072 0.01946 0.01663 0.03649 -0.08219 D2 -3.02695 0.00028 0.02492 0.01664 0.04203 -2.98492 D3 -3.03478 -0.00009 0.00683 -0.00923 -0.00242 -3.03720 D4 0.34014 -0.00053 0.01229 -0.00922 0.00313 0.34327 D5 1.80443 0.00062 0.01226 0.00069 0.01070 1.81512 D6 -1.10384 0.00018 0.01772 0.00070 0.01624 -1.08760 D7 0.83413 0.00220 -0.03735 0.00091 -0.03736 0.79677 D8 3.07378 0.00076 -0.03126 -0.00993 -0.04219 3.03158 D9 3.04364 -0.00082 -0.01023 -0.02104 -0.03174 3.01191 D10 -0.99990 -0.00226 -0.00414 -0.03188 -0.03657 -1.03647 D11 -3.03557 0.00480 0.05734 0.07337 0.12634 -2.90924 D12 -0.40877 -0.00347 -0.06518 -0.05857 -0.12219 -0.53096 D13 1.29186 0.00289 -0.00231 0.02451 0.02362 1.31549 D14 1.71682 0.00238 -0.01391 0.02020 0.00417 1.72098 D15 0.33850 0.00406 0.06190 0.07166 0.12951 0.46800 D16 2.96530 -0.00421 -0.06063 -0.06027 -0.11902 2.84628 D17 -1.61725 0.00215 0.00225 0.02280 0.02679 -1.59046 D18 -1.19230 0.00164 -0.00935 0.01850 0.00733 -1.18496 D19 2.11462 0.00464 0.04517 0.06560 0.10760 2.22222 D20 -1.54176 -0.00363 -0.07736 -0.06633 -0.14093 -1.68269 D21 0.15887 0.00272 -0.01448 0.01674 0.00488 0.16375 D22 0.58383 0.00222 -0.02609 0.01244 -0.01458 0.56925 D23 2.99299 -0.00009 -0.03172 -0.01686 -0.04918 2.94380 D24 0.90587 0.00063 -0.00622 -0.00836 -0.01545 0.89042 D25 1.40531 0.00054 0.03906 0.03762 0.07171 1.47702 D26 -2.24067 -0.00865 -0.07978 -0.09261 -0.16768 -2.40835 D27 -0.46129 -0.00246 0.01222 -0.01164 -0.00365 -0.46494 D28 -1.02213 -0.00073 0.01806 -0.01703 -0.00247 -1.02459 D29 3.09740 0.00027 -0.00321 -0.00323 -0.00538 3.09203 D30 2.91990 0.00070 -0.01235 -0.00434 -0.02040 2.89950 D31 -1.21662 -0.00026 -0.02395 -0.01636 -0.04483 -1.26144 D32 -1.71375 0.00276 0.01197 0.03243 0.04661 -1.66714 D33 1.22139 0.00248 0.00233 0.02551 0.02928 1.25067 D34 -1.67449 0.00183 0.00541 0.03734 0.04115 -1.63335 D35 1.26065 0.00155 -0.00423 0.03042 0.02381 1.28446 D36 0.27831 0.00145 0.01971 0.02653 0.04452 0.32283 D37 -3.06973 0.00117 0.01007 0.01961 0.02719 -3.04254 D38 2.69188 -0.00215 -0.05317 -0.03850 -0.08690 2.60498 D39 -0.65616 -0.00244 -0.06281 -0.04542 -0.10424 -0.76040 D40 0.04253 -0.00098 0.01954 0.00194 0.02040 0.06293 D41 -0.37764 -0.00111 0.02847 0.00606 0.03249 -0.34515 D42 -1.93666 -0.00062 0.01080 0.00158 0.01057 -1.92609 D43 1.31763 -0.00065 0.02430 0.00131 0.02336 1.34099 D44 -1.06714 0.00021 0.01466 0.00810 0.02382 -1.04333 D45 -1.48731 0.00008 0.02359 0.01223 0.03590 -1.45141 D46 -3.04633 0.00057 0.00592 0.00774 0.01398 -3.03235 D47 0.20796 0.00054 0.01942 0.00747 0.02677 0.23473 D48 1.86165 0.00041 0.00396 0.00455 0.00897 1.87062 D49 1.44148 0.00028 0.01290 0.00868 0.02106 1.46254 D50 -0.11754 0.00077 -0.00477 0.00419 -0.00087 -0.11840 D51 3.13676 0.00074 0.00872 0.00392 0.01192 -3.13451 D52 0.58072 0.00018 0.00481 0.00637 0.00898 0.58970 D53 -1.07557 0.00052 0.01199 0.01801 0.02851 -1.04705 D54 2.17113 0.00057 0.02359 0.01826 0.03949 2.21062 Item Value Threshold Converged? Maximum Force 0.018494 0.000450 NO RMS Force 0.003563 0.000300 NO Maximum Displacement 0.162123 0.001800 NO RMS Displacement 0.039618 0.001200 NO Predicted change in Energy=-9.693491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199636 -0.086808 1.104698 2 6 0 0.311486 0.518136 -0.097289 3 1 0 0.127653 0.431037 2.046678 4 1 0 0.355370 -1.157694 1.160289 5 1 0 0.251473 1.596684 -0.120097 6 6 0 0.224982 -0.147847 -1.377794 7 1 0 0.561396 0.436538 -2.262011 8 1 0 0.571095 -1.182595 -1.375927 9 6 0 -1.557584 -0.506663 -1.644231 10 6 0 -1.997020 -1.319182 -0.559043 11 1 0 -1.550073 -0.951183 -2.630730 12 1 0 -2.042258 0.476282 -1.667446 13 1 0 -2.001040 -2.387662 -0.716856 14 6 0 -2.156868 -0.844760 0.698977 15 1 0 -2.394114 -1.468952 1.545609 16 1 0 -2.163361 0.230870 0.885768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350275 0.000000 3 H 1.077344 2.153596 0.000000 4 H 1.083578 2.095671 1.833468 0.000000 5 H 2.082535 1.080457 2.463529 3.039207 0.000000 6 C 2.483372 1.445928 3.474419 2.734714 2.150788 7 H 3.426294 2.180627 4.330469 3.781026 2.455562 8 H 2.737194 2.143548 3.809813 2.545496 3.066538 9 C 3.289486 2.633755 4.164386 3.456670 3.165397 10 C 3.018622 2.986328 3.790420 2.918205 3.708189 11 H 4.214504 3.470247 5.157852 4.247962 4.005055 12 H 3.609424 2.829709 4.301775 4.051491 2.985094 13 H 3.668101 3.765010 4.484809 3.254099 4.615728 14 C 2.508428 2.929897 2.943295 2.573339 3.525852 15 H 2.971912 3.737366 3.196926 2.793745 4.378565 16 H 2.394286 2.678393 2.576145 2.889200 2.951040 6 7 8 9 10 6 C 0.000000 7 H 1.111989 0.000000 8 H 1.091102 1.845760 0.000000 9 C 1.837738 2.400282 2.249477 0.000000 10 C 2.641907 3.539512 2.698365 1.425105 0.000000 11 H 2.316466 2.553433 2.475366 1.082050 2.151063 12 H 2.369348 2.670974 3.109095 1.096188 2.110520 13 H 3.226265 4.114570 2.915895 2.143557 1.080079 14 C 3.236028 4.218783 3.444001 2.442146 1.353973 15 H 4.141409 5.183040 4.172510 3.435239 2.147015 16 H 3.312298 4.168346 3.819738 2.704037 2.125513 11 12 13 14 15 11 H 0.000000 12 H 1.791038 0.000000 13 H 2.435109 3.017863 0.000000 14 C 3.386218 2.712608 2.099860 0.000000 15 H 4.292120 3.772461 2.473314 1.078280 0.000000 16 H 3.760203 2.567838 3.074322 1.091747 1.837942 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381269 1.096228 0.232855 2 6 0 1.446987 -0.159709 -0.258617 3 1 0 1.802716 1.964269 -0.246268 4 1 0 1.031381 1.235471 1.248891 5 1 0 1.890029 -0.290288 -1.235371 6 6 0 0.735354 -1.301363 0.271394 7 1 0 1.063769 -2.299877 -0.091417 8 1 0 0.549809 -1.262174 1.345889 9 6 0 -1.011001 -1.105700 -0.266419 10 6 0 -1.480749 0.136727 0.249950 11 1 0 -1.464598 -2.010164 0.117023 12 1 0 -0.972446 -1.127581 -1.361710 13 1 0 -2.019921 0.106456 1.185336 14 6 0 -1.072561 1.335390 -0.229458 15 1 0 -1.345013 2.279166 0.215226 16 1 0 -0.531529 1.395281 -1.175824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5695523 3.6104713 2.2764832 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0613685114 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758225. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.570496033 A.U. after 13 cycles Convg = 0.4780D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018734228 -0.010046179 -0.012487231 2 6 0.004627009 0.010208151 0.012346111 3 1 0.000499220 0.006079286 0.003479470 4 1 -0.001270288 -0.001727142 0.004019173 5 1 -0.001456418 0.008313288 -0.000799760 6 6 -0.036611288 -0.013138223 -0.014173657 7 1 -0.003312693 -0.008941394 0.010746582 8 1 0.009028845 0.002964410 -0.002880318 9 6 0.036611001 0.035482558 -0.010735710 10 6 -0.006883547 -0.013486417 0.024832148 11 1 -0.004288759 -0.004246417 -0.004827276 12 1 0.003679461 -0.000780878 -0.002567426 13 1 -0.000046101 -0.008185440 0.000762344 14 6 -0.011862467 0.009559844 -0.010473318 15 1 -0.001080008 -0.005366972 0.003181700 16 1 -0.006368193 -0.006688475 -0.000422832 ------------------------------------------------------------------- Cartesian Forces: Max 0.036611288 RMS 0.012266708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022193840 RMS 0.003868912 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.30D-02 DEPred=-9.69D-03 R= 1.34D+00 SS= 1.41D+00 RLast= 6.99D-01 DXNew= 2.4000D+00 2.0957D+00 Trust test= 1.34D+00 RLast= 6.99D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00935 0.02474 0.02972 0.03221 0.03429 Eigenvalues --- 0.03818 0.04319 0.04479 0.05183 0.05501 Eigenvalues --- 0.05700 0.05855 0.06578 0.07462 0.07653 Eigenvalues --- 0.08193 0.08641 0.10191 0.10781 0.11185 Eigenvalues --- 0.11262 0.12048 0.12566 0.12866 0.13828 Eigenvalues --- 0.14288 0.15039 0.16948 0.27009 0.30932 Eigenvalues --- 0.31717 0.32579 0.34200 0.36520 0.36857 Eigenvalues --- 0.36944 0.36955 0.39060 0.40138 0.41313 Eigenvalues --- 0.43126 0.48594 RFO step: Lambda=-1.16900779D-02 EMin= 9.34841067D-03 Quartic linear search produced a step of 1.03521. Iteration 1 RMS(Cart)= 0.04618253 RMS(Int)= 0.01297759 Iteration 2 RMS(Cart)= 0.00840545 RMS(Int)= 0.00614138 Iteration 3 RMS(Cart)= 0.00007450 RMS(Int)= 0.00614065 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00614065 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00614065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55165 -0.00331 -0.01393 -0.01086 -0.02496 2.52669 R2 2.03589 0.00594 -0.00383 0.01166 0.00782 2.04371 R3 2.04766 0.00097 0.00579 0.00201 0.00703 2.05470 R4 4.74024 0.00596 0.18795 0.08101 0.26705 5.00729 R5 4.52454 0.00538 0.21190 0.08376 0.29846 4.82300 R6 2.04177 0.00840 0.00775 0.01217 0.01992 2.06169 R7 2.73241 0.00951 0.02323 0.03157 0.05511 2.78752 R8 5.06143 0.00390 0.17382 0.02249 0.19667 5.25810 R9 4.86291 0.00181 0.18518 0.03931 0.22559 5.08849 R10 2.10135 -0.00538 0.02157 -0.01220 0.01247 2.11383 R11 2.06188 0.00101 0.02256 0.00371 0.03652 2.09840 R12 3.47282 -0.01136 -0.15819 -0.14643 -0.30308 3.16974 R13 4.47742 -0.00569 0.08396 -0.09253 -0.01327 4.46415 R14 4.53588 -0.01233 0.04164 -0.12197 -0.08005 4.45583 R15 4.25090 -0.00238 0.10109 -0.03905 0.05639 4.30729 R16 5.09917 0.00541 0.19078 -0.00167 0.18938 5.28855 R17 2.69306 0.02219 0.01845 0.05871 0.07345 2.76651 R18 2.04478 0.00612 0.00004 0.01234 0.01238 2.05716 R19 2.07150 -0.00045 0.01815 0.00340 0.02736 2.09885 R20 2.04105 0.00799 0.00741 0.01108 0.01848 2.05954 R21 2.55864 -0.00567 -0.01469 -0.01357 -0.02914 2.52950 R22 2.03765 0.00584 0.00169 0.00957 0.01126 2.04891 R23 2.06310 -0.00309 0.01561 -0.00871 0.00674 2.06985 A1 2.17550 -0.00520 0.01912 -0.02992 -0.01121 2.16429 A2 2.06750 0.00663 -0.02280 0.03964 0.01608 2.08358 A3 1.64006 0.00126 -0.03819 -0.02386 -0.06181 1.57826 A4 2.02615 -0.00129 0.01027 -0.00323 0.00493 2.03108 A5 1.79660 0.00110 -0.00353 0.01393 0.00844 1.80504 A6 1.52101 0.00115 -0.01576 0.00777 -0.00696 1.51405 A7 1.85216 -0.00352 -0.01345 -0.03114 -0.04356 1.80859 A8 2.05038 0.00249 -0.00911 0.01008 -0.00025 2.05013 A9 2.18588 -0.00302 0.03833 -0.01615 0.02363 2.20952 A10 2.02390 0.00056 -0.02949 0.00707 -0.02263 2.00127 A11 1.63433 0.00273 -0.00445 0.00380 -0.00119 1.63314 A12 1.79298 -0.00338 -0.01347 -0.02674 -0.04113 1.75185 A13 2.03090 -0.00289 -0.06054 -0.02304 -0.10752 1.92338 A14 2.00018 -0.00203 -0.02027 0.00091 -0.04109 1.95909 A15 1.85079 0.00168 0.00909 0.02264 0.02611 1.87690 A16 1.61499 0.00155 0.01082 0.01386 0.02721 1.64221 A17 1.98644 0.00008 -0.07145 -0.04020 -0.14554 1.84090 A18 1.62467 0.00002 0.10905 0.00567 0.12009 1.74477 A19 2.15744 0.00430 0.11288 0.06018 0.16937 2.32680 A20 1.31462 -0.00036 -0.12472 -0.03960 -0.15852 1.15610 A21 1.87551 -0.00138 0.02879 0.00000 0.02803 1.90354 A22 1.77793 0.00155 -0.01719 0.02260 0.00013 1.77806 A23 0.81396 0.00072 -0.02361 0.00409 -0.02953 0.78444 A24 2.33539 -0.00144 0.01698 0.00825 0.01755 2.35295 A25 1.49137 0.00266 -0.00645 0.01957 0.01948 1.51085 A26 1.60332 0.00205 0.12991 0.01637 0.15050 1.75381 A27 1.54952 0.00067 -0.01905 0.00595 -0.01149 1.53804 A28 2.33280 0.00336 0.12042 0.02581 0.14368 2.47647 A29 2.05122 -0.00294 -0.00145 -0.03518 -0.04051 2.01071 A30 1.97255 0.00088 -0.07978 0.00550 -0.08285 1.88970 A31 1.93065 -0.00040 -0.02385 -0.00659 -0.04197 1.88868 A32 1.58018 0.00137 -0.02059 -0.00074 -0.01446 1.56573 A33 1.95617 0.00158 0.03985 0.02197 0.05720 2.01337 A34 2.04194 0.00245 0.00005 0.00862 0.00853 2.05048 A35 2.14616 -0.00207 0.02094 -0.00944 0.01260 2.15876 A36 2.07367 -0.00038 -0.02380 0.00236 -0.02273 2.05094 A37 1.71656 -0.00111 -0.03677 -0.01892 -0.05564 1.66092 A38 1.82825 0.00123 0.03103 0.00847 0.03907 1.86731 A39 1.57949 -0.00012 -0.01977 -0.00702 -0.02745 1.55205 A40 1.57445 -0.00035 0.02985 -0.00403 0.02616 1.60061 A41 1.66589 -0.00021 0.00035 -0.00208 -0.00120 1.66469 A42 2.15636 -0.00225 -0.00110 -0.01511 -0.01507 2.14128 A43 2.10005 0.00109 0.01821 0.01259 0.03122 2.13128 A44 2.02049 0.00123 -0.01827 0.00403 -0.01575 2.00473 A45 1.60818 0.00210 -0.04913 -0.00161 -0.05053 1.55766 D1 -0.08219 0.00021 0.03777 0.01506 0.05238 -0.02981 D2 -2.98492 -0.00006 0.04351 0.00872 0.05179 -2.93312 D3 -3.03720 -0.00067 -0.00250 -0.02785 -0.03179 -3.06899 D4 0.34327 -0.00094 0.00324 -0.03419 -0.03238 0.31089 D5 1.81512 0.00093 0.01107 0.00536 0.01490 1.83002 D6 -1.08760 0.00066 0.01681 -0.00098 0.01431 -1.07329 D7 0.79677 0.00432 -0.03867 0.02107 -0.01925 0.77753 D8 3.03158 0.00182 -0.04368 -0.00082 -0.04649 2.98509 D9 3.01191 -0.00047 -0.03285 -0.01509 -0.04883 2.96308 D10 -1.03647 -0.00298 -0.03786 -0.03697 -0.07607 -1.11254 D11 -2.90924 0.00357 0.13079 0.05661 0.17645 -2.73279 D12 -0.53096 -0.00214 -0.12649 -0.03478 -0.15562 -0.68657 D13 1.31549 0.00286 0.02445 0.03974 0.06791 1.38339 D14 1.72098 0.00303 0.00431 0.04529 0.04578 1.76676 D15 0.46800 0.00306 0.13407 0.04993 0.17335 0.64135 D16 2.84628 -0.00265 -0.12321 -0.04146 -0.15871 2.68757 D17 -1.59046 0.00235 0.02773 0.03306 0.06481 -1.52565 D18 -1.18496 0.00252 0.00759 0.03861 0.04268 -1.14228 D19 2.22222 0.00458 0.11138 0.04223 0.14430 2.36651 D20 -1.68269 -0.00113 -0.14589 -0.04916 -0.18777 -1.87045 D21 0.16375 0.00387 0.00505 0.02536 0.03576 0.19951 D22 0.56925 0.00403 -0.01509 0.03092 0.01363 0.58288 D23 2.94380 0.00111 -0.05092 -0.01240 -0.06362 2.88018 D24 0.89042 0.00038 -0.01599 -0.01578 -0.03273 0.85769 D25 1.47702 0.00022 0.07423 0.03723 0.09895 1.57597 D26 -2.40835 -0.00662 -0.17359 -0.04484 -0.20401 -2.61236 D27 -0.46494 -0.00338 -0.00377 -0.02834 -0.04387 -0.50881 D28 -1.02459 -0.00178 -0.00255 -0.02560 -0.03645 -1.06104 D29 3.09203 0.00143 -0.00557 0.00297 -0.00294 3.08908 D30 2.89950 -0.00065 -0.02112 -0.00920 -0.03698 2.86252 D31 -1.26144 0.00000 -0.04640 -0.00121 -0.05469 -1.31613 D32 -1.66714 0.00228 0.04826 0.01611 0.07033 -1.59681 D33 1.25067 0.00227 0.03031 0.02445 0.05917 1.30983 D34 -1.63335 0.00212 0.04260 0.02754 0.06803 -1.56532 D35 1.28446 0.00211 0.02465 0.03589 0.05687 1.34133 D36 0.32283 0.00156 0.04609 0.02444 0.06627 0.38910 D37 -3.04254 0.00155 0.02815 0.03279 0.05511 -2.98744 D38 2.60498 -0.00109 -0.08996 -0.01527 -0.09917 2.50581 D39 -0.76040 -0.00110 -0.10791 -0.00693 -0.11033 -0.87073 D40 0.06293 -0.00189 0.02112 -0.00783 0.01085 0.07379 D41 -0.34515 -0.00210 0.03364 -0.00659 0.02363 -0.32152 D42 -1.92609 -0.00157 0.01094 0.00313 0.01038 -1.91571 D43 1.34099 -0.00233 0.02418 -0.01219 0.00738 1.34837 D44 -1.04333 0.00037 0.02465 -0.00211 0.02419 -1.01913 D45 -1.45141 0.00016 0.03717 -0.00087 0.03697 -1.41444 D46 -3.03235 0.00069 0.01447 0.00886 0.02372 -3.00863 D47 0.23473 -0.00007 0.02771 -0.00646 0.02072 0.25545 D48 1.87062 0.00069 0.00928 0.00711 0.01683 1.88746 D49 1.46254 0.00048 0.02180 0.00835 0.02961 1.49215 D50 -0.11840 0.00102 -0.00090 0.01807 0.01636 -0.10204 D51 -3.13451 0.00025 0.01234 0.00275 0.01336 -3.12114 D52 0.58970 -0.00010 0.00930 0.01189 0.01755 0.60725 D53 -1.04705 0.00001 0.02952 0.01962 0.04663 -1.00042 D54 2.21062 -0.00045 0.04088 0.00685 0.04413 2.25475 Item Value Threshold Converged? Maximum Force 0.022194 0.000450 NO RMS Force 0.003869 0.000300 NO Maximum Displacement 0.177796 0.001800 NO RMS Displacement 0.051462 0.001200 NO Predicted change in Energy=-1.454181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274299 -0.069323 1.104090 2 6 0 0.304473 0.494060 -0.108113 3 1 0 0.213312 0.488167 2.028802 4 1 0 0.408730 -1.144342 1.196195 5 1 0 0.235931 1.581698 -0.159314 6 6 0 0.140793 -0.194638 -1.402254 7 1 0 0.616527 0.401936 -2.220190 8 1 0 0.649754 -1.181382 -1.420713 9 6 0 -1.500214 -0.454677 -1.632467 10 6 0 -2.007113 -1.299180 -0.549375 11 1 0 -1.518465 -0.908748 -2.621677 12 1 0 -2.109900 0.473116 -1.665071 13 1 0 -2.006036 -2.377200 -0.709580 14 6 0 -2.221840 -0.859470 0.696528 15 1 0 -2.482028 -1.521846 1.514532 16 1 0 -2.257447 0.208030 0.939205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337066 0.000000 3 H 1.081484 2.138867 0.000000 4 H 1.087300 2.096771 1.842962 0.000000 5 H 2.079310 1.090998 2.446257 3.049354 0.000000 6 C 2.513023 1.475092 3.499089 2.779507 2.170097 7 H 3.374914 2.136992 4.268953 3.755774 2.404975 8 H 2.784290 2.156211 3.857076 2.628245 3.065451 9 C 3.284226 2.545712 4.150906 3.481527 3.054702 10 C 3.074303 2.958691 3.843423 2.984507 3.671901 11 H 4.219002 3.407195 5.155326 4.283192 3.917073 12 H 3.694171 2.872935 4.363742 4.140834 2.999864 13 H 3.716938 3.734213 4.542529 3.314062 4.582803 14 C 2.649746 2.976869 3.085620 2.692715 3.568250 15 H 3.142551 3.802820 3.401395 2.932632 4.452084 16 H 2.552224 2.782466 2.714838 3.000575 3.051334 6 7 8 9 10 6 C 0.000000 7 H 1.118590 0.000000 8 H 1.110425 1.774024 0.000000 9 C 1.677356 2.357921 2.279320 0.000000 10 C 2.561429 3.545265 2.798579 1.463975 0.000000 11 H 2.179469 2.537178 2.493555 1.088600 2.164637 12 H 2.362327 2.783277 3.226881 1.110666 2.096754 13 H 3.138829 4.108938 2.998151 2.191729 1.089860 14 C 3.229385 4.260836 3.582232 2.471603 1.338554 15 H 4.141052 5.220166 4.305768 3.465027 2.129515 16 H 3.375815 4.275407 3.993932 2.761536 2.133125 11 12 13 14 15 11 H 0.000000 12 H 1.781695 0.000000 13 H 2.459714 3.007998 0.000000 14 C 3.392293 2.713939 2.080196 0.000000 15 H 4.290987 3.772032 2.429994 1.084237 0.000000 16 H 3.804362 2.621888 3.076543 1.095316 1.836820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408869 1.143475 0.230635 2 6 0 1.431657 -0.097156 -0.267421 3 1 0 1.803526 2.009072 -0.283754 4 1 0 1.060463 1.303515 1.248093 5 1 0 1.851563 -0.231056 -1.265432 6 6 0 0.704649 -1.268717 0.256794 7 1 0 1.212413 -2.212955 -0.062323 8 1 0 0.697305 -1.296809 1.366839 9 6 0 -0.884286 -1.154066 -0.268243 10 6 0 -1.474536 0.077412 0.259288 11 1 0 -1.314727 -2.076642 0.117277 12 1 0 -1.001687 -1.151189 -1.372683 13 1 0 -1.993475 0.016882 1.215757 14 6 0 -1.198093 1.297021 -0.218058 15 1 0 -1.548606 2.205638 0.258517 16 1 0 -0.696329 1.445737 -1.180261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5510258 3.5808344 2.2651572 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.8172184934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758225. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.584819130 A.U. after 13 cycles Convg = 0.4264D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016095105 -0.009627267 -0.005504528 2 6 0.002766785 0.016856533 0.007818689 3 1 0.002442084 0.004071784 0.001668887 4 1 -0.002784713 0.000145148 0.003302901 5 1 -0.001178406 0.001540284 -0.000023668 6 6 -0.008153872 -0.002441361 -0.005702708 7 1 -0.014519723 -0.006707312 0.005839027 8 1 -0.009196676 0.005187817 0.001173873 9 6 0.024617237 0.017139618 -0.011671012 10 6 0.000486112 -0.018912751 0.010687267 11 1 -0.008602866 -0.004260105 -0.002429367 12 1 0.016421806 -0.000835460 -0.002150579 13 1 0.000067857 -0.001234496 -0.000919464 14 6 -0.017055500 0.009409949 0.000027491 15 1 -0.000752785 -0.003193330 0.000221863 16 1 -0.000652443 -0.007139049 -0.002338671 ------------------------------------------------------------------- Cartesian Forces: Max 0.024617237 RMS 0.008685669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013773620 RMS 0.003088198 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.43D-02 DEPred=-1.45D-02 R= 9.85D-01 SS= 1.41D+00 RLast= 9.50D-01 DXNew= 3.5246D+00 2.8514D+00 Trust test= 9.85D-01 RLast= 9.50D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01476 0.02466 0.02934 0.03133 0.03491 Eigenvalues --- 0.03717 0.04280 0.04394 0.05341 0.05590 Eigenvalues --- 0.05633 0.06145 0.06613 0.07161 0.07688 Eigenvalues --- 0.08334 0.08896 0.09885 0.10163 0.11048 Eigenvalues --- 0.11197 0.11769 0.12309 0.12969 0.14031 Eigenvalues --- 0.14514 0.14686 0.15970 0.25592 0.28600 Eigenvalues --- 0.31310 0.31852 0.33804 0.36002 0.36520 Eigenvalues --- 0.36885 0.36950 0.37112 0.39921 0.40277 Eigenvalues --- 0.43199 0.48706 RFO step: Lambda=-8.19666704D-03 EMin= 1.47644151D-02 Quartic linear search produced a step of 0.16017. Iteration 1 RMS(Cart)= 0.02254399 RMS(Int)= 0.00091248 Iteration 2 RMS(Cart)= 0.00046369 RMS(Int)= 0.00080853 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00080853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52669 0.00097 -0.00400 0.00254 -0.00144 2.52525 R2 2.04371 0.00339 0.00125 0.01137 0.01262 2.05633 R3 2.05470 -0.00032 0.00113 -0.00054 0.00056 2.05526 R4 5.00729 0.00745 0.04277 0.08656 0.12854 5.13583 R5 4.82300 0.00402 0.04781 0.07504 0.12306 4.94606 R6 2.06169 0.00161 0.00319 0.00933 0.01252 2.07420 R7 2.78752 0.00841 0.00883 0.02348 0.03241 2.81993 R8 5.25810 0.00325 0.03150 0.03248 0.06451 5.32261 R9 5.08849 0.00155 0.03613 0.04057 0.07726 5.16575 R10 2.11383 -0.00532 0.00200 -0.02107 -0.01873 2.09510 R11 2.09840 -0.00164 0.00585 -0.00163 0.00595 2.10435 R12 3.16974 -0.00324 -0.04855 -0.06388 -0.11212 3.05762 R13 4.46415 -0.00993 -0.00213 -0.10180 -0.10436 4.35979 R14 4.45583 -0.01138 -0.01282 -0.11459 -0.12730 4.32853 R15 4.30729 -0.00532 0.00903 -0.06011 -0.05225 4.25504 R16 5.28855 -0.00028 0.03033 -0.02105 0.00943 5.29798 R17 2.76651 0.01377 0.01177 0.04864 0.05944 2.82595 R18 2.05716 0.00413 0.00198 0.01376 0.01575 2.07290 R19 2.09885 -0.00320 0.00438 -0.00702 -0.00213 2.09672 R20 2.05954 0.00135 0.00296 0.00873 0.01169 2.07123 R21 2.52950 0.00164 -0.00467 0.00237 -0.00255 2.52696 R22 2.04891 0.00230 0.00180 0.00902 0.01083 2.05974 R23 2.06985 -0.00347 0.00108 -0.01255 -0.01165 2.05820 A1 2.16429 -0.00440 -0.00180 -0.03077 -0.03271 2.13158 A2 2.08358 0.00549 0.00258 0.03841 0.04056 2.12414 A3 1.57826 0.00130 -0.00990 -0.00925 -0.01876 1.55949 A4 2.03108 -0.00101 0.00079 -0.00534 -0.00509 2.02599 A5 1.80504 0.00141 0.00135 0.01359 0.01447 1.81951 A6 1.51405 0.00235 -0.00111 0.01641 0.01531 1.52936 A7 1.80859 -0.00397 -0.00698 -0.03134 -0.03759 1.77100 A8 2.05013 0.00237 -0.00004 0.01460 0.01455 2.06468 A9 2.20952 -0.00392 0.00379 -0.02642 -0.02249 2.18703 A10 2.00127 0.00150 -0.00363 0.01215 0.00840 2.00967 A11 1.63314 0.00290 -0.00019 0.00727 0.00715 1.64029 A12 1.75185 -0.00363 -0.00659 -0.02692 -0.03356 1.71829 A13 1.92338 0.00148 -0.01722 0.01649 -0.00342 1.91996 A14 1.95909 -0.00115 -0.00658 0.00533 -0.00465 1.95443 A15 1.87690 0.00281 0.00418 0.02507 0.02859 1.90550 A16 1.64221 0.00235 0.00436 0.01144 0.01534 1.65755 A17 1.84090 0.00071 -0.02331 -0.01700 -0.04331 1.79759 A18 1.74477 -0.00326 0.01924 -0.02623 -0.00616 1.73861 A19 2.32680 0.00017 0.02713 0.01353 0.04029 2.36710 A20 1.15610 0.00314 -0.02539 0.00359 -0.02119 1.13491 A21 1.90354 -0.00102 0.00449 0.00220 0.00630 1.90984 A22 1.77806 0.00486 0.00002 0.04109 0.04093 1.81899 A23 0.78444 0.00049 -0.00473 0.00717 0.00119 0.78563 A24 2.35295 -0.00042 0.00281 0.01509 0.01685 2.36980 A25 1.51085 0.00425 0.00312 0.02437 0.02825 1.53910 A26 1.75381 -0.00318 0.02411 -0.02409 0.00071 1.75452 A27 1.53804 0.00349 -0.00184 0.02475 0.02346 1.56149 A28 2.47647 -0.00299 0.02301 -0.02158 0.00090 2.47737 A29 2.01071 -0.00469 -0.00649 -0.03341 -0.04040 1.97031 A30 1.88970 0.00393 -0.01327 0.01610 0.00148 1.89118 A31 1.88868 -0.00016 -0.00672 0.00035 -0.00766 1.88102 A32 1.56573 0.00155 -0.00232 0.00766 0.00605 1.57178 A33 2.01337 -0.00057 0.00916 0.01060 0.01899 2.03236 A34 2.05048 0.00005 0.00137 -0.00019 0.00109 2.05157 A35 2.15876 -0.00154 0.00202 -0.00735 -0.00505 2.15371 A36 2.05094 0.00153 -0.00364 0.00941 0.00551 2.05645 A37 1.66092 -0.00014 -0.00891 -0.01394 -0.02280 1.63812 A38 1.86731 0.00073 0.00626 0.00875 0.01466 1.88197 A39 1.55205 0.00057 -0.00440 -0.00675 -0.01117 1.54087 A40 1.60061 -0.00012 0.00419 0.00267 0.00697 1.60758 A41 1.66469 -0.00165 -0.00019 -0.00836 -0.00868 1.65600 A42 2.14128 -0.00205 -0.00241 -0.01316 -0.01543 2.12586 A43 2.13128 -0.00044 0.00500 0.00454 0.00957 2.14084 A44 2.00473 0.00261 -0.00252 0.01000 0.00724 2.01198 A45 1.55766 0.00426 -0.00809 0.01652 0.00830 1.56596 D1 -0.02981 -0.00079 0.00839 -0.00257 0.00562 -0.02419 D2 -2.93312 -0.00084 0.00830 -0.00643 0.00165 -2.93147 D3 -3.06899 -0.00187 -0.00509 -0.03030 -0.03622 -3.10520 D4 0.31089 -0.00192 -0.00519 -0.03417 -0.04018 0.27070 D5 1.83002 0.00094 0.00239 0.00113 0.00413 1.83415 D6 -1.07329 0.00089 0.00229 -0.00274 0.00016 -1.07313 D7 0.77753 0.00401 -0.00308 0.03010 0.02701 0.80454 D8 2.98509 0.00195 -0.00745 0.01238 0.00472 2.98981 D9 2.96308 0.00006 -0.00782 -0.00233 -0.01028 2.95280 D10 -1.11254 -0.00200 -0.01219 -0.02006 -0.03257 -1.14512 D11 -2.73279 -0.00008 0.02826 0.01180 0.03885 -2.69394 D12 -0.68657 0.00105 -0.02493 0.00463 -0.01958 -0.70615 D13 1.38339 0.00111 0.01088 0.02178 0.03324 1.41663 D14 1.76676 0.00228 0.00733 0.03303 0.04002 1.80678 D15 0.64135 -0.00026 0.02777 0.00755 0.03409 0.67545 D16 2.68757 0.00088 -0.02542 0.00038 -0.02433 2.66324 D17 -1.52565 0.00093 0.01038 0.01753 0.02849 -1.49716 D18 -1.14228 0.00210 0.00684 0.02879 0.03527 -1.10701 D19 2.36651 0.00161 0.02311 0.00561 0.02756 2.39407 D20 -1.87045 0.00274 -0.03008 -0.00156 -0.03087 -1.90132 D21 0.19951 0.00280 0.00573 0.01559 0.02195 0.22146 D22 0.58288 0.00397 0.00218 0.02685 0.02873 0.61161 D23 2.88018 0.00171 -0.01019 -0.00051 -0.01046 2.86972 D24 0.85769 0.00006 -0.00524 -0.01045 -0.01544 0.84226 D25 1.57597 0.00051 0.01585 0.02047 0.03459 1.61056 D26 -2.61236 0.00212 -0.03268 0.03273 0.00183 -2.61053 D27 -0.50881 -0.00215 -0.00703 -0.01955 -0.02917 -0.53798 D28 -1.06104 -0.00112 -0.00584 -0.01232 -0.01928 -1.08032 D29 3.08908 0.00215 -0.00047 0.00306 0.00214 3.09122 D30 2.86252 -0.00173 -0.00592 -0.00293 -0.00965 2.85286 D31 -1.31613 0.00071 -0.00876 0.01489 0.00560 -1.31053 D32 -1.59681 -0.00095 0.01126 -0.00764 0.00420 -1.59262 D33 1.30983 -0.00057 0.00948 0.00310 0.01288 1.32272 D34 -1.56532 0.00087 0.01090 0.01322 0.02431 -1.54101 D35 1.34133 0.00125 0.00911 0.02397 0.03300 1.37432 D36 0.38910 0.00171 0.01061 0.02566 0.03539 0.42450 D37 -2.98744 0.00209 0.00883 0.03641 0.04408 -2.94336 D38 2.50581 0.00131 -0.01588 0.01576 0.00069 2.50650 D39 -0.87073 0.00169 -0.01767 0.02650 0.00937 -0.86136 D40 0.07379 -0.00200 0.00174 -0.01339 -0.01198 0.06181 D41 -0.32152 -0.00179 0.00378 -0.01002 -0.00661 -0.32814 D42 -1.91571 -0.00202 0.00166 -0.00891 -0.00796 -1.92366 D43 1.34837 -0.00340 0.00118 -0.02395 -0.02368 1.32470 D44 -1.01913 0.00037 0.00388 -0.00037 0.00393 -1.01520 D45 -1.41444 0.00058 0.00592 0.00301 0.00930 -1.40514 D46 -3.00863 0.00035 0.00380 0.00412 0.00796 -3.00067 D47 0.25545 -0.00103 0.00332 -0.01092 -0.00777 0.24769 D48 1.88746 0.00057 0.00270 0.00918 0.01209 1.89954 D49 1.49215 0.00077 0.00474 0.01256 0.01745 1.50960 D50 -0.10204 0.00054 0.00262 0.01367 0.01611 -0.08593 D51 -3.12114 -0.00083 0.00214 -0.00137 0.00039 -3.12076 D52 0.60725 -0.00032 0.00281 0.00153 0.00379 0.61104 D53 -1.00042 0.00009 0.00747 0.01429 0.02158 -0.97884 D54 2.25475 -0.00090 0.00707 0.00185 0.00832 2.26307 Item Value Threshold Converged? Maximum Force 0.013774 0.000450 NO RMS Force 0.003088 0.000300 NO Maximum Displacement 0.104728 0.001800 NO RMS Displacement 0.022486 0.001200 NO Predicted change in Energy=-5.161953D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312965 -0.066232 1.103176 2 6 0 0.308406 0.512451 -0.101322 3 1 0 0.268732 0.512644 2.023527 4 1 0 0.417176 -1.142524 1.219808 5 1 0 0.234837 1.606396 -0.152744 6 6 0 0.111503 -0.197989 -1.398741 7 1 0 0.590466 0.372363 -2.219997 8 1 0 0.647887 -1.173502 -1.425369 9 6 0 -1.470403 -0.440082 -1.637409 10 6 0 -2.010882 -1.308183 -0.546268 11 1 0 -1.524512 -0.913359 -2.625509 12 1 0 -2.073082 0.490776 -1.674254 13 1 0 -2.012672 -2.391290 -0.714177 14 6 0 -2.251215 -0.868322 0.693444 15 1 0 -2.521536 -1.547787 1.501701 16 1 0 -2.286899 0.190843 0.944731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336305 0.000000 3 H 1.088163 2.125219 0.000000 4 H 1.087597 2.120415 1.845964 0.000000 5 H 2.093114 1.097622 2.435898 3.077940 0.000000 6 C 2.513471 1.492244 3.498805 2.800426 2.196253 7 H 3.363458 2.141954 4.258014 3.762602 2.433689 8 H 2.780605 2.170435 3.857685 2.655401 3.085129 9 C 3.291045 2.535951 4.163500 3.495722 3.049614 10 C 3.108597 2.981910 3.887917 3.006981 3.700390 11 H 4.242292 3.429875 5.182928 4.313831 3.944495 12 H 3.703727 2.854132 4.377002 4.152668 2.980954 13 H 3.757293 3.767586 4.597027 3.347219 4.620390 14 C 2.717765 3.014938 3.166436 2.733598 3.608424 15 H 3.223077 3.850044 3.507602 2.979888 4.503738 16 H 2.617343 2.816606 2.792598 3.027467 3.093121 6 7 8 9 10 6 C 0.000000 7 H 1.108679 0.000000 8 H 1.113572 1.739089 0.000000 9 C 1.618023 2.290559 2.251671 0.000000 10 C 2.542392 3.520315 2.803571 1.495428 0.000000 11 H 2.166393 2.508118 2.495462 1.096932 2.171563 12 H 2.307101 2.721460 3.199287 1.109539 2.124259 13 H 3.129108 4.084312 3.011209 2.225675 1.096046 14 C 3.226301 4.254714 3.603789 2.495182 1.337207 15 H 4.143358 5.217525 4.330482 3.490831 2.124230 16 H 3.375705 4.281085 4.011457 2.780680 2.132216 11 12 13 14 15 11 H 0.000000 12 H 1.782529 0.000000 13 H 2.464908 3.038372 0.000000 14 C 3.397878 2.735849 2.087518 0.000000 15 H 4.293066 3.800466 2.424985 1.089966 0.000000 16 H 3.814068 2.644761 3.081329 1.089151 1.840680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442708 1.133574 0.246712 2 6 0 1.443773 -0.096262 -0.275986 3 1 0 1.863541 1.987083 -0.281040 4 1 0 1.069820 1.328011 1.249716 5 1 0 1.865113 -0.234537 -1.280040 6 6 0 0.674062 -1.259470 0.254376 7 1 0 1.171637 -2.207112 -0.034696 8 1 0 0.690224 -1.297491 1.367182 9 6 0 -0.855553 -1.165851 -0.264769 10 6 0 -1.483691 0.085078 0.261467 11 1 0 -1.328081 -2.076499 0.123430 12 1 0 -0.962890 -1.172918 -1.369081 13 1 0 -2.012191 0.022569 1.219641 14 6 0 -1.227339 1.301257 -0.231804 15 1 0 -1.596621 2.206276 0.250478 16 1 0 -0.724305 1.454660 -1.185573 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5428846 3.5232873 2.2448874 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1720212983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758225. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.591787124 A.U. after 12 cycles Convg = 0.5641D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012852692 -0.000133362 0.000750964 2 6 0.000082589 0.009574018 0.001842463 3 1 0.003055646 0.000532189 -0.000674330 4 1 -0.001918088 0.001013706 0.000287992 5 1 -0.000138664 -0.003536492 0.000566959 6 6 0.002783514 -0.001310942 -0.002142221 7 1 -0.011681922 -0.000713295 0.002056647 8 1 -0.011139520 0.005060381 0.004140381 9 6 0.010472144 0.001381086 -0.005143332 10 6 0.004426018 -0.010248296 0.001691960 11 1 -0.006290845 -0.000529462 0.001242335 12 1 0.014042226 -0.001618504 -0.001193635 13 1 0.000225622 0.003448179 -0.000930598 14 6 -0.016769760 0.000173905 0.000794829 15 1 -0.000380939 0.000035061 -0.001828817 16 1 0.000379285 -0.003128173 -0.001461598 ------------------------------------------------------------------- Cartesian Forces: Max 0.016769760 RMS 0.005456329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007509117 RMS 0.001998968 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.97D-03 DEPred=-5.16D-03 R= 1.35D+00 SS= 1.41D+00 RLast= 3.69D-01 DXNew= 4.7955D+00 1.1056D+00 Trust test= 1.35D+00 RLast= 3.69D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01612 0.02470 0.02882 0.03001 0.03315 Eigenvalues --- 0.03519 0.04204 0.04364 0.05036 0.05457 Eigenvalues --- 0.05509 0.05706 0.06499 0.06600 0.07279 Eigenvalues --- 0.07804 0.08929 0.09141 0.10028 0.10483 Eigenvalues --- 0.11098 0.11565 0.11882 0.12752 0.13366 Eigenvalues --- 0.14185 0.14622 0.16517 0.25397 0.29458 Eigenvalues --- 0.30441 0.32154 0.33929 0.36520 0.36822 Eigenvalues --- 0.36941 0.36959 0.39145 0.40123 0.40261 Eigenvalues --- 0.43296 0.48538 RFO step: Lambda=-4.79220477D-03 EMin= 1.61214275D-02 Quartic linear search produced a step of 1.00752. Iteration 1 RMS(Cart)= 0.03536732 RMS(Int)= 0.00103831 Iteration 2 RMS(Cart)= 0.00086561 RMS(Int)= 0.00061500 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00061500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52525 -0.00031 -0.00145 -0.00126 -0.00287 2.52238 R2 2.05633 -0.00041 0.01272 -0.00401 0.00871 2.06504 R3 2.05526 -0.00074 0.00057 -0.00390 -0.00328 2.05198 R4 5.13583 0.00721 0.12951 0.06197 0.18971 5.32554 R5 4.94606 0.00356 0.12398 0.02120 0.14498 5.09104 R6 2.07420 -0.00354 0.01261 -0.01475 -0.00214 2.07207 R7 2.81993 0.00209 0.03266 -0.00669 0.02624 2.84618 R8 5.32261 0.00186 0.06500 0.00466 0.07105 5.39366 R9 5.16575 0.00185 0.07784 0.00895 0.08777 5.25352 R10 2.09510 -0.00274 -0.01887 -0.01482 -0.03381 2.06129 R11 2.10435 -0.00349 0.00599 -0.02202 -0.01552 2.08882 R12 3.05762 -0.00005 -0.11297 0.02120 -0.09177 2.96585 R13 4.35979 -0.00751 -0.10515 -0.07233 -0.17749 4.18230 R14 4.32853 -0.00588 -0.12825 -0.05692 -0.18501 4.14352 R15 4.25504 -0.00427 -0.05264 -0.04673 -0.09981 4.15523 R16 5.29798 -0.00267 0.00950 -0.05940 -0.04947 5.24851 R17 2.82595 0.00258 0.05989 -0.00365 0.05542 2.88137 R18 2.07290 -0.00058 0.01586 -0.00672 0.00914 2.08204 R19 2.09672 -0.00371 -0.00215 -0.02152 -0.02382 2.07291 R20 2.07123 -0.00327 0.01178 -0.01284 -0.00106 2.07017 R21 2.52696 0.00041 -0.00256 0.00033 -0.00257 2.52438 R22 2.05974 -0.00128 0.01091 -0.00637 0.00454 2.06428 R23 2.05820 -0.00139 -0.01174 -0.00180 -0.01402 2.04418 A1 2.13158 -0.00130 -0.03296 0.00003 -0.03294 2.09864 A2 2.12414 0.00118 0.04086 -0.00232 0.03744 2.16158 A3 1.55949 0.00010 -0.01890 -0.00050 -0.01883 1.54066 A4 2.02599 0.00016 -0.00513 0.00255 -0.00308 2.02292 A5 1.81951 0.00164 0.01458 0.01905 0.03374 1.85325 A6 1.52936 0.00238 0.01542 0.02674 0.04220 1.57155 A7 1.77100 -0.00298 -0.03788 -0.02557 -0.06179 1.70921 A8 2.06468 0.00053 0.01466 0.00280 0.01767 2.08236 A9 2.18703 -0.00164 -0.02266 -0.01468 -0.03735 2.14968 A10 2.00967 0.00114 0.00846 0.01380 0.02206 2.03172 A11 1.64029 0.00137 0.00721 0.00840 0.01603 1.65632 A12 1.71829 -0.00225 -0.03382 -0.01010 -0.04364 1.67465 A13 1.91996 0.00098 -0.00345 0.02459 0.02047 1.94043 A14 1.95443 -0.00114 -0.00469 -0.00682 -0.01266 1.94178 A15 1.90550 0.00169 0.02881 0.00785 0.03675 1.94225 A16 1.65755 0.00166 0.01545 -0.00217 0.01219 1.66974 A17 1.79759 0.00226 -0.04363 0.05701 0.01400 1.81159 A18 1.73861 -0.00323 -0.00620 -0.04970 -0.05556 1.68305 A19 2.36710 -0.00044 0.04060 -0.01849 0.02225 2.38935 A20 1.13491 0.00234 -0.02135 0.03903 0.01773 1.15264 A21 1.90984 0.00032 0.00635 0.00795 0.01390 1.92373 A22 1.81899 0.00314 0.04124 0.02495 0.06726 1.88625 A23 0.78563 0.00050 0.00120 0.02158 0.02331 0.80894 A24 2.36980 0.00087 0.01698 0.02049 0.03691 2.40671 A25 1.53910 0.00267 0.02846 0.00962 0.03823 1.57733 A26 1.75452 -0.00378 0.00071 -0.05600 -0.05494 1.69958 A27 1.56149 0.00299 0.02363 0.03359 0.05816 1.61965 A28 2.47737 -0.00357 0.00091 -0.04809 -0.04710 2.43028 A29 1.97031 -0.00293 -0.04071 -0.00873 -0.04967 1.92064 A30 1.89118 0.00318 0.00149 0.02649 0.02804 1.91922 A31 1.88102 -0.00057 -0.00772 0.00289 -0.00446 1.87655 A32 1.57178 0.00072 0.00610 0.00484 0.01057 1.58235 A33 2.03236 -0.00075 0.01913 -0.00467 0.01393 2.04628 A34 2.05157 -0.00081 0.00110 -0.00909 -0.00839 2.04318 A35 2.15371 -0.00047 -0.00509 -0.00388 -0.00837 2.14534 A36 2.05645 0.00132 0.00555 0.01540 0.02054 2.07699 A37 1.63812 -0.00039 -0.02297 -0.00820 -0.03127 1.60685 A38 1.88197 0.00074 0.01477 0.00485 0.01908 1.90105 A39 1.54087 -0.00021 -0.01126 -0.01220 -0.02331 1.51756 A40 1.60758 0.00081 0.00703 0.01013 0.01715 1.62473 A41 1.65600 -0.00182 -0.00875 -0.01854 -0.02773 1.62828 A42 2.12586 -0.00076 -0.01554 -0.00106 -0.01652 2.10934 A43 2.14084 -0.00076 0.00964 -0.00521 0.00380 2.14464 A44 2.01198 0.00163 0.00730 0.00839 0.01553 2.02750 A45 1.56596 0.00276 0.00837 0.02609 0.03405 1.60001 D1 -0.02419 -0.00083 0.00566 -0.01503 -0.00932 -0.03351 D2 -2.93147 -0.00115 0.00167 -0.02711 -0.02542 -2.95689 D3 -3.10520 -0.00189 -0.03649 -0.02048 -0.05848 3.11950 D4 0.27070 -0.00221 -0.04049 -0.03256 -0.07457 0.19613 D5 1.83415 0.00096 0.00416 0.00738 0.01327 1.84742 D6 -1.07313 0.00065 0.00016 -0.00470 -0.00282 -1.07595 D7 0.80454 0.00141 0.02722 0.01525 0.04304 0.84759 D8 2.98981 0.00064 0.00475 0.01198 0.01682 3.00662 D9 2.95280 0.00034 -0.01036 0.01803 0.00769 2.96049 D10 -1.14512 -0.00043 -0.03282 0.01475 -0.01854 -1.16366 D11 -2.69394 -0.00137 0.03914 -0.03520 0.00393 -2.69001 D12 -0.70615 0.00133 -0.01973 0.04541 0.02605 -0.68010 D13 1.41663 0.00027 0.03349 0.00264 0.03641 1.45304 D14 1.80678 0.00129 0.04032 0.01507 0.05574 1.86252 D15 0.67545 -0.00162 0.03435 -0.04578 -0.01150 0.66395 D16 2.66324 0.00108 -0.02451 0.03483 0.01061 2.67385 D17 -1.49716 0.00002 0.02870 -0.00794 0.02098 -1.47618 D18 -1.10701 0.00104 0.03553 0.00449 0.04031 -1.06671 D19 2.39407 -0.00094 0.02776 -0.03830 -0.01114 2.38293 D20 -1.90132 0.00176 -0.03110 0.04231 0.01098 -1.89035 D21 0.22146 0.00071 0.02211 -0.00046 0.02134 0.24280 D22 0.61161 0.00172 0.02894 0.01197 0.04067 0.65228 D23 2.86972 0.00078 -0.01054 0.00483 -0.00529 2.86443 D24 0.84226 -0.00033 -0.01555 -0.00943 -0.02410 0.81816 D25 1.61056 0.00097 0.03485 -0.00338 0.03120 1.64176 D26 -2.61053 0.00289 0.00185 0.05551 0.05737 -2.55315 D27 -0.53798 0.00013 -0.02939 0.03193 0.00146 -0.53651 D28 -1.08032 -0.00056 -0.01943 -0.00341 -0.02249 -1.10281 D29 3.09122 0.00095 0.00216 -0.01124 -0.01038 3.08084 D30 2.85286 -0.00199 -0.00973 -0.02322 -0.03272 2.82014 D31 -1.31053 -0.00028 0.00564 -0.00399 0.00224 -1.30829 D32 -1.59262 -0.00085 0.00423 -0.01610 -0.01220 -1.60481 D33 1.32272 -0.00053 0.01298 -0.00150 0.01083 1.33355 D34 -1.54101 0.00001 0.02449 -0.00844 0.01716 -1.52385 D35 1.37432 0.00033 0.03325 0.00616 0.04018 1.41451 D36 0.42450 0.00150 0.03566 0.01465 0.04938 0.47388 D37 -2.94336 0.00182 0.04441 0.02925 0.07241 -2.87095 D38 2.50650 0.00110 0.00069 0.03062 0.03137 2.53787 D39 -0.86136 0.00142 0.00945 0.04522 0.05440 -0.80696 D40 0.06181 -0.00072 -0.01207 -0.00193 -0.01407 0.04774 D41 -0.32814 -0.00025 -0.00666 0.00266 -0.00408 -0.33222 D42 -1.92366 -0.00109 -0.00801 -0.00172 -0.01041 -1.93407 D43 1.32470 -0.00257 -0.02385 -0.02730 -0.05205 1.27265 D44 -1.01520 0.00052 0.00396 -0.00029 0.00413 -1.01107 D45 -1.40514 0.00098 0.00937 0.00431 0.01412 -1.39103 D46 -3.00067 0.00015 0.00802 -0.00007 0.00779 -2.99288 D47 0.24769 -0.00133 -0.00782 -0.02565 -0.03385 0.21384 D48 1.89954 0.00058 0.01218 0.01138 0.02401 1.92355 D49 1.50960 0.00105 0.01758 0.01598 0.03399 1.54359 D50 -0.08593 0.00021 0.01623 0.01159 0.02766 -0.05827 D51 -3.12076 -0.00127 0.00039 -0.01399 -0.01398 -3.13473 D52 0.61104 -0.00081 0.00382 -0.00967 -0.00567 0.60536 D53 -0.97884 0.00068 0.02174 0.01729 0.03968 -0.93917 D54 2.26307 -0.00058 0.00839 -0.00627 0.00164 2.26472 Item Value Threshold Converged? Maximum Force 0.007509 0.000450 NO RMS Force 0.001999 0.000300 NO Maximum Displacement 0.168674 0.001800 NO RMS Displacement 0.035328 0.001200 NO Predicted change in Energy=-5.426521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.363925 -0.054544 1.097452 2 6 0 0.318562 0.548278 -0.092588 3 1 0 0.357990 0.538373 2.015365 4 1 0 0.418312 -1.131103 1.228441 5 1 0 0.243370 1.641238 -0.138140 6 6 0 0.091578 -0.193210 -1.383753 7 1 0 0.523211 0.345197 -2.228515 8 1 0 0.624153 -1.161795 -1.388584 9 6 0 -1.437470 -0.439069 -1.638270 10 6 0 -2.016860 -1.331073 -0.545786 11 1 0 -1.546533 -0.925862 -2.620631 12 1 0 -1.986328 0.509878 -1.677240 13 1 0 -2.020885 -2.410356 -0.733460 14 6 0 -2.296543 -0.886178 0.682355 15 1 0 -2.579427 -1.578855 1.478247 16 1 0 -2.316280 0.165282 0.935705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334784 0.000000 3 H 1.092772 2.108345 0.000000 4 H 1.085861 2.139016 1.846629 0.000000 5 H 2.101642 1.096490 2.422196 3.095807 0.000000 6 C 2.499956 1.506132 3.487147 2.794629 2.222565 7 H 3.353688 2.155297 4.251486 3.760453 2.475419 8 H 2.733879 2.167335 3.814221 2.625287 3.092830 9 C 3.298038 2.539219 4.186659 3.484374 3.066478 10 C 3.161944 3.031756 3.961595 3.019591 3.756254 11 H 4.270034 3.470256 5.221461 4.326441 3.994562 12 H 3.679834 2.797340 4.374011 4.113161 2.936044 13 H 3.819608 3.825866 4.680821 3.381601 4.679388 14 C 2.818157 3.081716 3.294359 2.780042 3.675895 15 H 3.336443 3.923081 3.660542 3.041270 4.577105 16 H 2.694065 2.854202 2.908021 3.040444 3.143788 6 7 8 9 10 6 C 0.000000 7 H 1.090786 0.000000 8 H 1.105358 1.728207 0.000000 9 C 1.569462 2.192654 2.198855 0.000000 10 C 2.538194 3.477559 2.777393 1.524757 0.000000 11 H 2.179462 2.460323 2.507087 1.101770 2.165730 12 H 2.213179 2.574647 3.113266 1.096934 2.161069 13 H 3.130673 4.037411 2.997385 2.246114 1.095487 14 C 3.232975 4.235618 3.590991 2.514600 1.335846 15 H 4.152748 5.202732 4.319211 3.509395 2.115322 16 H 3.362466 4.255275 3.976129 2.786197 2.126863 11 12 13 14 15 11 H 0.000000 12 H 1.773347 0.000000 13 H 2.447478 3.069150 0.000000 14 C 3.387301 2.759148 2.098485 0.000000 15 H 4.277157 3.830362 2.427965 1.092368 0.000000 16 H 3.798767 2.656143 3.083388 1.081732 1.845430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479181 1.126375 0.269474 2 6 0 1.471129 -0.086293 -0.288219 3 1 0 1.939425 1.969072 -0.252241 4 1 0 1.055389 1.346433 1.244702 5 1 0 1.902366 -0.220483 -1.287378 6 6 0 0.663720 -1.236786 0.252972 7 1 0 1.108845 -2.194093 -0.021326 8 1 0 0.673697 -1.248477 1.358222 9 6 0 -0.820739 -1.178881 -0.253230 10 6 0 -1.505172 0.081627 0.264027 11 1 0 -1.344424 -2.073346 0.120377 12 1 0 -0.862952 -1.205150 -1.349037 13 1 0 -2.046914 0.001098 1.212775 14 6 0 -1.284719 1.292542 -0.255173 15 1 0 -1.683180 2.189087 0.225144 16 1 0 -0.762651 1.444350 -1.190343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5791261 3.4128752 2.2115800 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5654132343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758225. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.597914531 A.U. after 12 cycles Convg = 0.7398D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008977298 0.009519250 0.007594898 2 6 -0.003549435 -0.001944758 -0.004912313 3 1 0.002888153 -0.002489648 -0.001532483 4 1 -0.000127578 0.000462727 -0.002254877 5 1 0.001122772 -0.003788309 0.000400372 6 6 0.006202851 -0.003086718 0.001586737 7 1 -0.001667578 0.005445489 -0.003651850 8 1 -0.005624125 0.002356213 0.004029441 9 6 -0.004676171 -0.012535973 0.004099418 10 6 0.007775530 0.004002280 -0.005876200 11 1 -0.000549689 0.002883278 0.002330876 12 1 0.003338831 0.001056003 -0.000055259 13 1 0.000035997 0.003658844 -0.000303535 14 6 -0.013684860 -0.009459567 0.000373476 15 1 -0.000870296 0.002336186 -0.001822803 16 1 0.000408301 0.001584702 -0.000005899 ------------------------------------------------------------------- Cartesian Forces: Max 0.013684860 RMS 0.004771499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006704251 RMS 0.001595434 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.13D-03 DEPred=-5.43D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 5.09D-01 DXNew= 4.7955D+00 1.5279D+00 Trust test= 1.13D+00 RLast= 5.09D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01388 0.02455 0.02877 0.02907 0.03217 Eigenvalues --- 0.03532 0.04013 0.04254 0.04903 0.05343 Eigenvalues --- 0.05467 0.05646 0.06444 0.06530 0.07352 Eigenvalues --- 0.07861 0.08928 0.09167 0.09926 0.10339 Eigenvalues --- 0.11134 0.11610 0.11769 0.12653 0.13795 Eigenvalues --- 0.14262 0.14653 0.16942 0.25435 0.29766 Eigenvalues --- 0.31434 0.32471 0.34151 0.36520 0.36855 Eigenvalues --- 0.36940 0.36986 0.39624 0.40186 0.40582 Eigenvalues --- 0.43409 0.48463 RFO step: Lambda=-2.31994195D-03 EMin= 1.38751703D-02 Quartic linear search produced a step of 0.32317. Iteration 1 RMS(Cart)= 0.02441258 RMS(Int)= 0.00038576 Iteration 2 RMS(Cart)= 0.00030830 RMS(Int)= 0.00024369 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52238 0.00029 -0.00093 -0.00104 -0.00228 2.52010 R2 2.06504 -0.00265 0.00281 -0.00533 -0.00252 2.06252 R3 2.05198 -0.00008 -0.00106 0.00099 -0.00018 2.05180 R4 5.32554 0.00597 0.06131 0.10929 0.17003 5.49558 R5 5.09104 0.00292 0.04685 0.07165 0.11872 5.20977 R6 2.07207 -0.00387 -0.00069 -0.00688 -0.00757 2.06449 R7 2.84618 -0.00290 0.00848 -0.00104 0.00753 2.85371 R8 5.39366 0.00018 0.02296 0.04922 0.07241 5.46607 R9 5.25352 0.00229 0.02836 0.06167 0.09010 5.34361 R10 2.06129 0.00271 -0.01093 0.00926 -0.00173 2.05956 R11 2.08882 -0.00258 -0.00502 -0.00747 -0.01240 2.07643 R12 2.96585 0.00095 -0.02966 -0.01291 -0.04255 2.92330 R13 4.18230 -0.00119 -0.05736 -0.01273 -0.07010 4.11220 R14 4.14352 0.00203 -0.05979 -0.00450 -0.06429 4.07922 R15 4.15523 -0.00152 -0.03225 -0.00080 -0.03323 4.12200 R16 5.24851 -0.00295 -0.01599 0.00428 -0.01131 5.23720 R17 2.88137 -0.00670 0.01791 -0.00977 0.00812 2.88949 R18 2.08204 -0.00330 0.00295 -0.00639 -0.00343 2.07861 R19 2.07291 0.00005 -0.00770 0.00032 -0.00738 2.06553 R20 2.07017 -0.00355 -0.00034 -0.00631 -0.00665 2.06352 R21 2.52438 -0.00002 -0.00083 -0.00177 -0.00257 2.52182 R22 2.06428 -0.00258 0.00147 -0.00461 -0.00315 2.06113 R23 2.04418 0.00143 -0.00453 0.00758 0.00288 2.04706 A1 2.09864 0.00229 -0.01065 0.01598 0.00540 2.10404 A2 2.16158 -0.00334 0.01210 -0.01909 -0.00758 2.15399 A3 1.54066 -0.00159 -0.00609 -0.01326 -0.01934 1.52132 A4 2.02292 0.00105 -0.00099 0.00324 0.00210 2.02502 A5 1.85325 0.00179 0.01090 0.01734 0.02847 1.88172 A6 1.57155 0.00210 0.01364 0.02158 0.03521 1.60676 A7 1.70921 -0.00147 -0.01997 -0.02540 -0.04504 1.66417 A8 2.08236 -0.00143 0.00571 -0.00543 0.00017 2.08253 A9 2.14968 0.00154 -0.01207 0.00775 -0.00438 2.14530 A10 2.03172 0.00002 0.00713 0.00029 0.00745 2.03917 A11 1.65632 -0.00020 0.00518 0.00841 0.01371 1.67002 A12 1.67465 -0.00032 -0.01410 -0.00738 -0.02147 1.65318 A13 1.94043 -0.00052 0.00662 -0.01065 -0.00424 1.93620 A14 1.94178 -0.00071 -0.00409 -0.01669 -0.02064 1.92113 A15 1.94225 0.00012 0.01188 -0.00135 0.01072 1.95297 A16 1.66974 0.00019 0.00394 -0.00550 -0.00171 1.66803 A17 1.81159 0.00211 0.00452 0.01880 0.02350 1.83510 A18 1.68305 -0.00154 -0.01796 -0.00333 -0.02128 1.66177 A19 2.38935 0.00014 0.00719 0.01388 0.02095 2.41030 A20 1.15264 0.00011 0.00573 -0.00022 0.00519 1.15784 A21 1.92373 0.00134 0.00449 0.01325 0.01754 1.94127 A22 1.88625 -0.00026 0.02174 0.00002 0.02211 1.90836 A23 0.80894 0.00068 0.00753 0.00721 0.01509 0.82403 A24 2.40671 0.00195 0.01193 0.01641 0.02816 2.43487 A25 1.57733 -0.00059 0.01236 -0.00406 0.00819 1.58552 A26 1.69958 -0.00242 -0.01775 -0.00496 -0.02271 1.67688 A27 1.61965 0.00078 0.01879 0.01585 0.03497 1.65462 A28 2.43028 -0.00191 -0.01522 -0.00451 -0.01988 2.41039 A29 1.92064 0.00033 -0.01605 0.00174 -0.01459 1.90605 A30 1.91922 0.00079 0.00906 -0.00487 0.00456 1.92378 A31 1.87655 -0.00076 -0.00144 -0.00950 -0.01082 1.86573 A32 1.58235 -0.00025 0.00342 -0.00051 0.00267 1.58502 A33 2.04628 0.00024 0.00450 0.01051 0.01501 2.06129 A34 2.04318 -0.00088 -0.00271 -0.00638 -0.00949 2.03369 A35 2.14534 0.00102 -0.00271 0.00641 0.00421 2.14955 A36 2.07699 -0.00007 0.00664 0.00232 0.00861 2.08560 A37 1.60685 -0.00070 -0.01011 -0.01837 -0.02855 1.57830 A38 1.90105 0.00073 0.00617 0.01601 0.02203 1.92308 A39 1.51756 -0.00083 -0.00753 -0.01667 -0.02400 1.49356 A40 1.62473 0.00145 0.00554 0.02197 0.02730 1.65203 A41 1.62828 -0.00144 -0.00896 -0.02090 -0.03004 1.59823 A42 2.10934 0.00120 -0.00534 0.00732 0.00213 2.11147 A43 2.14464 -0.00134 0.00123 -0.00442 -0.00400 2.14064 A44 2.02750 0.00019 0.00502 -0.00185 0.00317 2.03067 A45 1.60001 0.00059 0.01100 0.00981 0.02059 1.62060 D1 -0.03351 -0.00041 -0.00301 0.00040 -0.00254 -0.03606 D2 -2.95689 -0.00110 -0.00822 -0.01405 -0.02217 -2.97906 D3 3.11950 -0.00121 -0.01890 -0.01372 -0.03278 3.08672 D4 0.19613 -0.00190 -0.02410 -0.02818 -0.05241 0.14372 D5 1.84742 0.00108 0.00429 0.01514 0.01989 1.86731 D6 -1.07595 0.00039 -0.00091 0.00068 0.00026 -1.07569 D7 0.84759 -0.00198 0.01391 -0.00907 0.00527 0.85285 D8 3.00662 -0.00078 0.00543 -0.00473 0.00078 3.00741 D9 2.96049 0.00016 0.00249 0.00589 0.00846 2.96894 D10 -1.16366 0.00137 -0.00599 0.01022 0.00397 -1.15969 D11 -2.69001 -0.00128 0.00127 0.00241 0.00374 -2.68627 D12 -0.68010 0.00058 0.00842 0.00891 0.01754 -0.66256 D13 1.45304 -0.00024 0.01177 0.01087 0.02274 1.47579 D14 1.86252 0.00040 0.01801 0.01000 0.02814 1.89066 D15 0.66395 -0.00177 -0.00372 -0.01096 -0.01464 0.64931 D16 2.67385 0.00008 0.00343 -0.00446 -0.00083 2.67302 D17 -1.47618 -0.00074 0.00678 -0.00250 0.00437 -1.47181 D18 -1.06671 -0.00009 0.01303 -0.00337 0.00976 -1.05694 D19 2.38293 -0.00216 -0.00360 -0.00522 -0.00904 2.37389 D20 -1.89035 -0.00031 0.00355 0.00128 0.00476 -1.88559 D21 0.24280 -0.00113 0.00690 0.00324 0.00996 0.25276 D22 0.65228 -0.00048 0.01314 0.00237 0.01536 0.66763 D23 2.86443 -0.00046 -0.00171 -0.01400 -0.01592 2.84851 D24 0.81816 -0.00040 -0.00779 -0.01455 -0.02231 0.79585 D25 1.64176 0.00107 0.01008 0.00795 0.01817 1.65993 D26 -2.55315 0.00133 0.01854 -0.00205 0.01624 -2.53692 D27 -0.53651 0.00163 0.00047 0.02777 0.02882 -0.50769 D28 -1.10281 0.00005 -0.00727 -0.01056 -0.01755 -1.12036 D29 3.08084 -0.00098 -0.00335 -0.02056 -0.02446 3.05638 D30 2.82014 -0.00121 -0.01058 -0.02746 -0.03778 2.78236 D31 -1.30829 -0.00136 0.00072 -0.02133 -0.02030 -1.32859 D32 -1.60481 -0.00010 -0.00394 0.00525 0.00118 -1.60363 D33 1.33355 0.00027 0.00350 0.01874 0.02198 1.35552 D34 -1.52385 -0.00057 0.00554 0.00446 0.01045 -1.51340 D35 1.41451 -0.00020 0.01299 0.01795 0.03124 1.44575 D36 0.47388 0.00061 0.01596 0.01461 0.03029 0.50417 D37 -2.87095 0.00099 0.02340 0.02811 0.05108 -2.81986 D38 2.53787 0.00036 0.01014 0.00106 0.01104 2.54890 D39 -0.80696 0.00073 0.01758 0.01456 0.03183 -0.77513 D40 0.04774 0.00087 -0.00455 0.00838 0.00368 0.05143 D41 -0.33222 0.00126 -0.00132 0.01461 0.01301 -0.31921 D42 -1.93407 0.00010 -0.00336 -0.00081 -0.00442 -1.93849 D43 1.27265 -0.00095 -0.01682 -0.02089 -0.03797 1.23468 D44 -1.01107 0.00036 0.00134 0.00435 0.00568 -1.00538 D45 -1.39103 0.00075 0.00456 0.01058 0.01501 -1.37602 D46 -2.99288 -0.00040 0.00252 -0.00484 -0.00242 -2.99530 D47 0.21384 -0.00146 -0.01094 -0.02492 -0.03597 0.17787 D48 1.92355 0.00066 0.00776 0.01715 0.02505 1.94860 D49 1.54359 0.00104 0.01098 0.02338 0.03438 1.57797 D50 -0.05827 -0.00011 0.00894 0.00796 0.01695 -0.04132 D51 -3.13473 -0.00116 -0.00452 -0.01212 -0.01660 3.13186 D52 0.60536 -0.00055 -0.00183 -0.00487 -0.00612 0.59924 D53 -0.93917 0.00142 0.01282 0.02865 0.04176 -0.89740 D54 2.26472 0.00037 0.00053 0.00911 0.00969 2.27440 Item Value Threshold Converged? Maximum Force 0.006704 0.000450 NO RMS Force 0.001595 0.000300 NO Maximum Displacement 0.130425 0.001800 NO RMS Displacement 0.024451 0.001200 NO Predicted change in Energy=-1.677384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402620 -0.033948 1.095626 2 6 0 0.326780 0.561195 -0.095375 3 1 0 0.427008 0.559029 2.011606 4 1 0 0.426510 -1.111710 1.225051 5 1 0 0.254819 1.650144 -0.145661 6 6 0 0.084848 -0.197965 -1.378184 7 1 0 0.496890 0.339251 -2.232256 8 1 0 0.621409 -1.156593 -1.356014 9 6 0 -1.421953 -0.443378 -1.627915 10 6 0 -2.022850 -1.343078 -0.547421 11 1 0 -1.555588 -0.919209 -2.610576 12 1 0 -1.952555 0.511597 -1.662537 13 1 0 -2.026142 -2.415642 -0.752318 14 6 0 -2.339232 -0.906353 0.673248 15 1 0 -2.638020 -1.601956 1.458420 16 1 0 -2.343770 0.144818 0.934903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333577 0.000000 3 H 1.091438 2.109365 0.000000 4 H 1.085768 2.133561 1.846629 0.000000 5 H 2.097332 1.092482 2.423630 3.088068 0.000000 6 C 2.499523 1.510117 3.490099 2.780017 2.227893 7 H 3.350069 2.155101 4.250125 3.750096 2.476069 8 H 2.705316 2.151002 3.784444 2.588802 3.078492 9 C 3.303691 2.532965 4.203521 3.464520 3.064552 10 C 3.208789 3.057999 4.021000 3.032253 3.782666 11 H 4.284180 3.472915 5.242179 4.321783 3.994365 12 H 3.667688 2.766555 4.377659 4.078388 2.910276 13 H 3.871208 3.850893 4.744038 3.409653 4.701216 14 C 2.908135 3.138805 3.404502 2.827719 3.733014 15 H 3.440314 3.985415 3.790814 3.112258 4.638723 16 H 2.756891 2.892521 3.001345 3.055732 3.191597 6 7 8 9 10 6 C 0.000000 7 H 1.089871 0.000000 8 H 1.098798 1.738061 0.000000 9 C 1.546946 2.158633 2.181268 0.000000 10 C 2.538472 3.466697 2.771408 1.529053 0.000000 11 H 2.174859 2.437111 2.523805 1.099953 2.157454 12 H 2.176085 2.520727 3.082548 1.093031 2.165236 13 H 3.125073 4.018127 2.993189 2.240879 1.091965 14 C 3.253667 4.247008 3.598043 2.520138 1.334488 15 H 4.175107 5.216995 4.329349 3.513770 2.113966 16 H 3.371358 4.258879 3.966643 2.786352 2.124643 11 12 13 14 15 11 H 0.000000 12 H 1.761694 0.000000 13 H 2.431842 3.066373 0.000000 14 C 3.376057 2.759709 2.099576 0.000000 15 H 4.265505 3.831102 2.433895 1.090703 0.000000 16 H 3.784681 2.652221 3.082784 1.083257 1.847125 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500274 1.142657 0.272925 2 6 0 1.485313 -0.064276 -0.294101 3 1 0 1.971922 1.987268 -0.232463 4 1 0 1.043470 1.357352 1.234241 5 1 0 1.920852 -0.194043 -1.287571 6 6 0 0.678442 -1.217807 0.252504 7 1 0 1.122224 -2.172154 -0.030515 8 1 0 0.699748 -1.205871 1.351031 9 6 0 -0.785517 -1.185417 -0.246311 10 6 0 -1.518271 0.054221 0.267860 11 1 0 -1.309688 -2.086848 0.103779 12 1 0 -0.805746 -1.210282 -1.338871 13 1 0 -2.059773 -0.055101 1.209779 14 6 0 -1.355902 1.269290 -0.259497 15 1 0 -1.788714 2.150181 0.216250 16 1 0 -0.820330 1.437487 -1.185951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6206169 3.3215525 2.1814766 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1764089977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758225. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.600318300 A.U. after 12 cycles Convg = 0.5308D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006546453 0.008045243 0.007099040 2 6 -0.004641413 -0.004153310 -0.004977109 3 1 0.002512206 -0.001929531 -0.001084396 4 1 0.000925972 0.000236820 -0.001805874 5 1 0.001513162 -0.001216602 -0.000211112 6 6 0.010230453 0.000636704 0.003843427 7 1 0.001077836 0.004400830 -0.003744023 8 1 -0.002890491 -0.000629435 0.001691829 9 6 -0.012918315 -0.013959357 0.005159590 10 6 0.008614445 0.007588727 -0.006644801 11 1 0.001242894 0.002172270 0.000816660 12 1 -0.000053413 0.002663988 0.000493082 13 1 -0.000340710 0.001262042 0.000033125 14 6 -0.010519248 -0.007672874 0.000581089 15 1 -0.001457528 0.001755239 -0.001147176 16 1 0.000157698 0.000799247 -0.000103351 ------------------------------------------------------------------- Cartesian Forces: Max 0.013959357 RMS 0.004924650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007725607 RMS 0.001429509 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.40D-03 DEPred=-1.68D-03 R= 1.43D+00 SS= 1.41D+00 RLast= 3.33D-01 DXNew= 4.7955D+00 9.9876D-01 Trust test= 1.43D+00 RLast= 3.33D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00906 0.02331 0.02581 0.02908 0.03227 Eigenvalues --- 0.03536 0.03860 0.04150 0.04865 0.05269 Eigenvalues --- 0.05452 0.05637 0.06448 0.07054 0.07309 Eigenvalues --- 0.07869 0.08997 0.09165 0.09578 0.10336 Eigenvalues --- 0.11154 0.11504 0.11776 0.12674 0.13719 Eigenvalues --- 0.14321 0.14521 0.16088 0.25356 0.28776 Eigenvalues --- 0.30893 0.32673 0.34023 0.36512 0.36569 Eigenvalues --- 0.36903 0.36960 0.37207 0.40330 0.40830 Eigenvalues --- 0.43559 0.48336 RFO step: Lambda=-2.95411474D-03 EMin= 9.05752697D-03 Quartic linear search produced a step of 1.25896. Iteration 1 RMS(Cart)= 0.04114895 RMS(Int)= 0.00797386 Iteration 2 RMS(Cart)= 0.00731714 RMS(Int)= 0.00071302 Iteration 3 RMS(Cart)= 0.00003033 RMS(Int)= 0.00071216 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00071216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52010 0.00099 -0.00287 0.00397 -0.00016 2.51993 R2 2.06252 -0.00190 -0.00317 -0.00214 -0.00531 2.05721 R3 2.05180 0.00013 -0.00022 0.00130 0.00040 2.05221 R4 5.49558 0.00478 0.21407 0.11204 0.32564 5.82122 R5 5.20977 0.00227 0.14947 0.05894 0.20927 5.41904 R6 2.06449 -0.00131 -0.00954 0.00168 -0.00786 2.05663 R7 2.85371 -0.00322 0.00948 -0.00727 0.00235 2.85605 R8 5.46607 -0.00004 0.09116 0.05696 0.14761 5.61369 R9 5.34361 0.00243 0.11343 0.07239 0.18556 5.52918 R10 2.05956 0.00215 -0.00218 0.00753 0.00555 2.06511 R11 2.07643 -0.00071 -0.01561 -0.00454 -0.01975 2.05667 R12 2.92330 0.00294 -0.05357 0.07437 0.02107 2.94437 R13 4.11220 0.00141 -0.08825 0.02972 -0.05901 4.05319 R14 4.07922 0.00395 -0.08094 0.05486 -0.02638 4.05285 R15 4.12200 0.00042 -0.04184 0.02382 -0.01862 4.10338 R16 5.23720 -0.00222 -0.01424 0.00884 -0.00422 5.23298 R17 2.88949 -0.00773 0.01022 -0.02021 -0.00947 2.88002 R18 2.07861 -0.00182 -0.00432 -0.00074 -0.00507 2.07354 R19 2.06553 0.00147 -0.00929 0.00594 -0.00243 2.06310 R20 2.06352 -0.00125 -0.00838 0.00139 -0.00699 2.05653 R21 2.52182 0.00052 -0.00323 0.00359 0.00078 2.52260 R22 2.06113 -0.00155 -0.00396 -0.00150 -0.00546 2.05566 R23 2.04706 0.00071 0.00363 0.00145 0.00477 2.05183 A1 2.10404 0.00217 0.00679 0.01276 0.01961 2.12365 A2 2.15399 -0.00309 -0.00955 -0.01479 -0.02545 2.12854 A3 1.52132 -0.00154 -0.02435 -0.00224 -0.02717 1.49415 A4 2.02502 0.00091 0.00264 0.00212 0.00497 2.02999 A5 1.88172 0.00156 0.03585 0.01894 0.05510 1.93682 A6 1.60676 0.00186 0.04433 0.02614 0.06994 1.67670 A7 1.66417 -0.00097 -0.05670 -0.02149 -0.07859 1.58558 A8 2.08253 -0.00114 0.00021 -0.00111 -0.00214 2.08039 A9 2.14530 0.00160 -0.00552 0.00359 -0.00215 2.14315 A10 2.03917 -0.00033 0.00937 0.00097 0.01079 2.04996 A11 1.67002 -0.00003 0.01726 0.01938 0.03655 1.70657 A12 1.65318 -0.00007 -0.02702 -0.00419 -0.03124 1.62194 A13 1.93620 -0.00018 -0.00533 0.00797 0.00151 1.93771 A14 1.92113 0.00060 -0.02599 0.01255 -0.01293 1.90821 A15 1.95297 -0.00008 0.01350 -0.00946 0.00469 1.95766 A16 1.66803 -0.00026 -0.00215 -0.01466 -0.01655 1.65147 A17 1.83510 0.00104 0.02959 0.02968 0.05958 1.89467 A18 1.66177 -0.00070 -0.02679 -0.00935 -0.03587 1.62589 A19 2.41030 -0.00067 0.02637 -0.02418 0.00028 2.41058 A20 1.15784 -0.00009 0.00654 0.02512 0.03095 1.18879 A21 1.94127 0.00104 0.02208 0.00938 0.03090 1.97217 A22 1.90836 -0.00088 0.02784 -0.00739 0.02026 1.92861 A23 0.82403 0.00019 0.01900 0.00226 0.02141 0.84543 A24 2.43487 0.00115 0.03546 0.00574 0.04056 2.47544 A25 1.58552 -0.00121 0.01031 -0.01398 -0.00400 1.58152 A26 1.67688 -0.00182 -0.02859 -0.02189 -0.05026 1.62661 A27 1.65462 -0.00021 0.04402 0.00866 0.05299 1.70761 A28 2.41039 -0.00166 -0.02503 -0.02786 -0.05384 2.35656 A29 1.90605 0.00118 -0.01837 0.01594 -0.00342 1.90263 A30 1.92378 0.00046 0.00574 0.00965 0.01638 1.94016 A31 1.86573 -0.00020 -0.01362 0.00136 -0.01245 1.85329 A32 1.58502 -0.00041 0.00336 0.00424 0.00733 1.59235 A33 2.06129 0.00050 0.01889 0.01095 0.02998 2.09127 A34 2.03369 -0.00053 -0.01195 -0.00031 -0.01331 2.02038 A35 2.14955 0.00114 0.00530 0.00539 0.01171 2.16126 A36 2.08560 -0.00051 0.01085 -0.00106 0.00848 2.09408 A37 1.57830 -0.00045 -0.03595 -0.01407 -0.05003 1.52827 A38 1.92308 0.00070 0.02774 0.02464 0.05208 1.97516 A39 1.49356 -0.00048 -0.03021 -0.01235 -0.04209 1.45148 A40 1.65203 0.00130 0.03437 0.03215 0.06556 1.71759 A41 1.59823 -0.00114 -0.03782 -0.02755 -0.06603 1.53220 A42 2.11147 0.00130 0.00269 0.01069 0.01406 2.12553 A43 2.14064 -0.00138 -0.00504 -0.01348 -0.02131 2.11934 A44 2.03067 0.00008 0.00399 0.00304 0.00749 2.03816 A45 1.62060 0.00046 0.02592 0.02319 0.04876 1.66936 D1 -0.03606 -0.00031 -0.00320 -0.00362 -0.00697 -0.04302 D2 -2.97906 -0.00106 -0.02791 -0.02468 -0.05258 -3.03164 D3 3.08672 -0.00051 -0.04127 0.00261 -0.03814 3.04859 D4 0.14372 -0.00126 -0.06598 -0.01845 -0.08375 0.05997 D5 1.86731 0.00091 0.02504 0.01913 0.04423 1.91154 D6 -1.07569 0.00016 0.00033 -0.00193 -0.00139 -1.07708 D7 0.85285 -0.00215 0.00663 -0.00906 -0.00112 0.85173 D8 3.00741 -0.00075 0.00099 0.00258 0.00376 3.01116 D9 2.96894 -0.00017 0.01065 0.00627 0.01760 2.98655 D10 -1.15969 0.00123 0.00500 0.01792 0.02248 -1.13720 D11 -2.68627 -0.00078 0.00470 -0.01594 -0.01119 -2.69746 D12 -0.66256 0.00074 0.02208 0.03267 0.05504 -0.60752 D13 1.47579 -0.00041 0.02863 -0.00034 0.02854 1.50433 D14 1.89066 0.00010 0.03542 -0.00118 0.03389 1.92455 D15 0.64931 -0.00142 -0.01843 -0.03627 -0.05471 0.59460 D16 2.67302 0.00011 -0.00105 0.01233 0.01152 2.68454 D17 -1.47181 -0.00104 0.00550 -0.02067 -0.01498 -1.48679 D18 -1.05694 -0.00053 0.01229 -0.02151 -0.00963 -1.06658 D19 2.37389 -0.00154 -0.01139 -0.01636 -0.02818 2.34570 D20 -1.88559 -0.00002 0.00599 0.03224 0.03804 -1.84754 D21 0.25276 -0.00117 0.01254 -0.00077 0.01155 0.26431 D22 0.66763 -0.00065 0.01934 -0.00160 0.01689 0.68453 D23 2.84851 -0.00070 -0.02004 -0.00905 -0.03084 2.81768 D24 0.79585 -0.00036 -0.02808 -0.01220 -0.04158 0.75427 D25 1.65993 0.00089 0.02287 -0.00311 0.02026 1.68019 D26 -2.53692 0.00159 0.02044 0.02984 0.05015 -2.48677 D27 -0.50769 0.00123 0.03629 0.03399 0.07124 -0.43646 D28 -1.12036 0.00021 -0.02210 -0.00914 -0.03090 -1.15126 D29 3.05638 -0.00135 -0.03080 -0.03015 -0.06157 2.99482 D30 2.78236 0.00017 -0.04757 -0.00473 -0.05253 2.72983 D31 -1.32859 -0.00052 -0.02556 0.00099 -0.02478 -1.35337 D32 -1.60363 -0.00045 0.00149 -0.00693 -0.00536 -1.60899 D33 1.35552 0.00014 0.02767 0.01825 0.04567 1.40119 D34 -1.51340 -0.00076 0.01316 -0.00318 0.01086 -1.50254 D35 1.44575 -0.00016 0.03933 0.02200 0.06189 1.50765 D36 0.50417 -0.00012 0.03813 0.00034 0.03840 0.54257 D37 -2.81986 0.00048 0.06431 0.02552 0.08943 -2.73043 D38 2.54890 0.00062 0.01390 0.01704 0.03072 2.57962 D39 -0.77513 0.00121 0.04007 0.04222 0.08175 -0.69338 D40 0.05143 0.00116 0.00464 0.01011 0.01398 0.06541 D41 -0.31921 0.00143 0.01637 0.01656 0.03166 -0.28755 D42 -1.93849 0.00026 -0.00557 -0.01308 -0.01903 -1.95753 D43 1.23468 -0.00012 -0.04780 -0.02298 -0.07052 1.16416 D44 -1.00538 -0.00002 0.00716 -0.00233 0.00425 -1.00114 D45 -1.37602 0.00025 0.01890 0.00412 0.02192 -1.35410 D46 -2.99530 -0.00091 -0.00305 -0.02552 -0.02877 -3.02407 D47 0.17787 -0.00129 -0.04528 -0.03542 -0.08026 0.09761 D48 1.94860 0.00059 0.03154 0.02366 0.05519 2.00379 D49 1.57797 0.00086 0.04328 0.03011 0.07287 1.65083 D50 -0.04132 -0.00030 0.02134 0.00047 0.02218 -0.01914 D51 3.13186 -0.00068 -0.02089 -0.00943 -0.02931 3.10254 D52 0.59924 -0.00026 -0.00771 -0.00768 -0.01276 0.58648 D53 -0.89740 0.00101 0.05258 0.02436 0.07703 -0.82038 D54 2.27440 0.00063 0.01220 0.01473 0.02786 2.30226 Item Value Threshold Converged? Maximum Force 0.007726 0.000450 NO RMS Force 0.001430 0.000300 NO Maximum Displacement 0.233399 0.001800 NO RMS Displacement 0.046954 0.001200 NO Predicted change in Energy=-2.554274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470614 0.012714 1.095986 2 6 0 0.351665 0.587206 -0.101516 3 1 0 0.550517 0.602451 2.007544 4 1 0 0.447339 -1.065803 1.220945 5 1 0 0.293250 1.672017 -0.166482 6 6 0 0.100450 -0.201118 -1.366285 7 1 0 0.468395 0.337111 -2.243301 8 1 0 0.617817 -1.156603 -1.304033 9 6 0 -1.417087 -0.461255 -1.605181 10 6 0 -2.038534 -1.370048 -0.551328 11 1 0 -1.580138 -0.900752 -2.597282 12 1 0 -1.905158 0.515192 -1.620947 13 1 0 -2.044396 -2.432473 -0.787007 14 6 0 -2.421573 -0.952764 0.657438 15 1 0 -2.761461 -1.647552 1.422341 16 1 0 -2.390928 0.097881 0.929704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333492 0.000000 3 H 1.088629 2.118469 0.000000 4 H 1.085981 2.119079 1.847283 0.000000 5 H 2.092504 1.088323 2.436504 3.073167 0.000000 6 C 2.499104 1.511359 3.497286 2.749867 2.232786 7 H 3.355008 2.159495 4.259910 3.737594 2.475041 8 H 2.673773 2.134890 3.750379 2.532355 3.066017 9 C 3.329319 2.547306 4.249085 3.439266 3.089653 10 C 3.304768 3.121895 4.140261 3.068075 3.852205 11 H 4.322063 3.489231 5.291855 4.326287 4.004686 12 H 3.643967 2.721600 4.382225 4.013743 2.878664 13 H 3.981190 3.915287 4.873792 3.479713 4.764082 14 C 3.080457 3.261651 3.615909 2.925915 3.865046 15 H 3.648190 4.124056 4.046501 3.267322 4.782798 16 H 2.867634 2.970635 3.173079 3.081354 3.299143 6 7 8 9 10 6 C 0.000000 7 H 1.092809 0.000000 8 H 1.088345 1.770801 0.000000 9 C 1.558096 2.144675 2.171413 0.000000 10 C 2.570177 3.473019 2.769175 1.524043 0.000000 11 H 2.197548 2.419523 2.562998 1.097272 2.148557 12 H 2.144858 2.460242 3.043146 1.091746 2.171636 13 H 3.148789 4.013167 2.997089 2.224551 1.088268 14 C 3.319793 4.293015 3.623094 2.523889 1.334900 15 H 4.249605 5.273309 4.369630 3.518598 2.120141 16 H 3.401166 4.277958 3.951691 2.772480 2.114817 11 12 13 14 15 11 H 0.000000 12 H 1.750361 0.000000 13 H 2.416362 3.066524 0.000000 14 C 3.362130 2.759096 2.101957 0.000000 15 H 4.255656 3.830446 2.451836 1.087811 0.000000 16 H 3.754235 2.629818 3.077316 1.085782 1.851087 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.544245 1.173103 0.271779 2 6 0 1.519948 -0.029870 -0.303084 3 1 0 2.037504 2.021764 -0.198948 4 1 0 1.035832 1.371893 1.210583 5 1 0 1.970087 -0.157938 -1.285642 6 6 0 0.727933 -1.188875 0.256939 7 1 0 1.160189 -2.144197 -0.050868 8 1 0 0.736365 -1.139144 1.344115 9 6 0 -0.749134 -1.185692 -0.238971 10 6 0 -1.547554 0.005948 0.276031 11 1 0 -1.256612 -2.111746 0.059184 12 1 0 -0.714830 -1.195217 -1.330137 13 1 0 -2.091061 -0.154838 1.205049 14 6 0 -1.489469 1.227081 -0.260082 15 1 0 -1.989131 2.078108 0.197545 16 1 0 -0.924157 1.421147 -1.166549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6972592 3.1177815 2.1056485 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6196877867 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758225. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.603329318 A.U. after 12 cycles Convg = 0.6259D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002701415 0.003809193 0.004014174 2 6 -0.004504250 -0.005453260 -0.003207060 3 1 0.001352468 -0.000374300 -0.000511585 4 1 0.002626909 -0.000126551 -0.000394200 5 1 0.001908210 0.001505915 -0.001386218 6 6 -0.002525693 0.002775076 0.002943624 7 1 0.004199562 0.000378137 -0.001351846 8 1 0.003490487 -0.004168441 -0.001723469 9 6 -0.008094807 -0.005179545 0.006263228 10 6 0.007608835 0.008986793 -0.004483411 11 1 0.003596285 0.000434440 -0.000609982 12 1 -0.004553772 0.002064298 0.001408267 13 1 -0.000905716 -0.001564918 0.000401517 14 6 -0.003888560 -0.003077814 -0.001220074 15 1 -0.001713603 0.000391341 -0.000526618 16 1 -0.001297770 -0.000400365 0.000383651 ------------------------------------------------------------------- Cartesian Forces: Max 0.008986793 RMS 0.003403229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006209583 RMS 0.001183136 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -3.01D-03 DEPred=-2.55D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 6.06D-01 DXNew= 4.7955D+00 1.8168D+00 Trust test= 1.18D+00 RLast= 6.06D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00544 0.02429 0.02770 0.03090 0.03222 Eigenvalues --- 0.03514 0.03832 0.04306 0.05045 0.05183 Eigenvalues --- 0.05541 0.05637 0.06296 0.06997 0.07263 Eigenvalues --- 0.07879 0.08697 0.09286 0.09437 0.10435 Eigenvalues --- 0.11135 0.11428 0.11917 0.12118 0.13638 Eigenvalues --- 0.14329 0.14399 0.16074 0.25649 0.28428 Eigenvalues --- 0.30714 0.33096 0.34051 0.36272 0.36521 Eigenvalues --- 0.36912 0.36959 0.37100 0.40553 0.41117 Eigenvalues --- 0.43790 0.48195 RFO step: Lambda=-2.31947676D-03 EMin= 5.43662546D-03 Quartic linear search produced a step of 0.36415. Iteration 1 RMS(Cart)= 0.03677371 RMS(Int)= 0.00407847 Iteration 2 RMS(Cart)= 0.00381762 RMS(Int)= 0.00044350 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00044339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51993 0.00090 -0.00006 -0.00244 -0.00290 2.51703 R2 2.05721 -0.00053 -0.00193 -0.00490 -0.00683 2.05038 R3 2.05221 0.00026 0.00015 0.00231 0.00207 2.05428 R4 5.82122 0.00180 0.11858 0.14690 0.26495 6.08617 R5 5.41904 0.00165 0.07621 0.11788 0.19505 5.61409 R6 2.05663 0.00148 -0.00286 0.00100 -0.00186 2.05477 R7 2.85605 -0.00306 0.00085 0.00001 0.00108 2.85713 R8 5.61369 -0.00067 0.05375 0.07476 0.12777 5.74146 R9 5.52918 0.00243 0.06757 0.12523 0.19267 5.72185 R10 2.06511 0.00083 0.00202 0.01209 0.01420 2.07931 R11 2.05667 0.00304 -0.00719 0.01526 0.00841 2.06508 R12 2.94437 -0.00051 0.00767 -0.04627 -0.03849 2.90589 R13 4.05319 0.00222 -0.02149 0.01045 -0.01115 4.04204 R14 4.05285 0.00224 -0.00961 0.00200 -0.00769 4.04516 R15 4.10338 0.00151 -0.00678 0.01858 0.01122 4.11460 R16 5.23298 -0.00129 -0.00154 0.01928 0.01832 5.25130 R17 2.88002 -0.00621 -0.00345 -0.01942 -0.02227 2.85776 R18 2.07354 -0.00016 -0.00184 -0.00258 -0.00442 2.06912 R19 2.06310 0.00252 -0.00088 0.01144 0.01107 2.07417 R20 2.05653 0.00144 -0.00254 0.00095 -0.00160 2.05493 R21 2.52260 -0.00038 0.00028 -0.00447 -0.00399 2.51861 R22 2.05566 -0.00009 -0.00199 -0.00291 -0.00490 2.05077 R23 2.05183 -0.00056 0.00174 0.00433 0.00596 2.05779 A1 2.12365 0.00120 0.00714 0.01119 0.01857 2.14221 A2 2.12854 -0.00138 -0.00927 -0.01670 -0.02632 2.10222 A3 1.49415 -0.00165 -0.00989 -0.03033 -0.04056 1.45359 A4 2.02999 0.00019 0.00181 0.00515 0.00678 2.03677 A5 1.93682 0.00127 0.02006 0.02661 0.04667 1.98349 A6 1.67670 0.00124 0.02547 0.02341 0.04867 1.72537 A7 1.58558 0.00008 -0.02862 -0.01909 -0.04799 1.53759 A8 2.08039 -0.00043 -0.00078 -0.00456 -0.00678 2.07361 A9 2.14315 0.00157 -0.00078 0.02286 0.02217 2.16532 A10 2.04996 -0.00104 0.00393 -0.01491 -0.01073 2.03924 A11 1.70657 0.00020 0.01331 0.01955 0.03286 1.73943 A12 1.62194 -0.00007 -0.01138 -0.01276 -0.02450 1.59744 A13 1.93771 -0.00113 0.00055 -0.02848 -0.02866 1.90905 A14 1.90821 0.00105 -0.00471 -0.00543 -0.01001 1.89820 A15 1.95766 -0.00016 0.00171 0.00115 0.00318 1.96084 A16 1.65147 -0.00069 -0.00603 -0.00847 -0.01409 1.63738 A17 1.89467 -0.00106 0.02169 -0.02453 -0.00332 1.89135 A18 1.62589 0.00137 -0.01306 0.02767 0.01451 1.64040 A19 2.41058 0.00008 0.00010 0.03077 0.02974 2.44032 A20 1.18879 -0.00160 0.01127 -0.03008 -0.01908 1.16970 A21 1.97217 0.00074 0.01125 0.00689 0.01794 1.99011 A22 1.92861 -0.00199 0.00738 -0.01182 -0.00459 1.92403 A23 0.84543 0.00009 0.00780 -0.00429 0.00339 0.84883 A24 2.47544 0.00044 0.01477 0.00543 0.01983 2.49527 A25 1.58152 -0.00177 -0.00146 -0.01260 -0.01402 1.56750 A26 1.62661 0.00090 -0.01830 0.03210 0.01367 1.64029 A27 1.70761 -0.00214 0.01930 -0.00493 0.01438 1.72199 A28 2.35656 0.00123 -0.01960 0.02454 0.00428 2.36084 A29 1.90263 0.00134 -0.00125 0.00394 0.00225 1.90488 A30 1.94016 -0.00135 0.00597 -0.02513 -0.01858 1.92158 A31 1.85329 0.00059 -0.00453 -0.00437 -0.00913 1.84416 A32 1.59235 -0.00063 0.00267 -0.00291 -0.00026 1.59209 A33 2.09127 0.00122 0.01092 0.02764 0.03843 2.12969 A34 2.02038 0.00051 -0.00485 0.00123 -0.00430 2.01608 A35 2.16126 0.00057 0.00427 0.01075 0.01529 2.17655 A36 2.09408 -0.00098 0.00309 -0.00898 -0.00678 2.08730 A37 1.52827 -0.00042 -0.01822 -0.02331 -0.04156 1.48671 A38 1.97516 0.00069 0.01896 0.03034 0.04932 2.02448 A39 1.45148 -0.00014 -0.01533 -0.01302 -0.02840 1.42308 A40 1.71759 0.00075 0.02387 0.03076 0.05421 1.77180 A41 1.53220 -0.00016 -0.02405 -0.02253 -0.04652 1.48569 A42 2.12553 0.00078 0.00512 0.00323 0.00902 2.13455 A43 2.11934 -0.00032 -0.00776 0.00270 -0.00662 2.11272 A44 2.03816 -0.00045 0.00273 -0.00605 -0.00309 2.03507 A45 1.66936 -0.00059 0.01775 -0.00592 0.01149 1.68085 D1 -0.04302 0.00016 -0.00254 0.01785 0.01520 -0.02782 D2 -3.03164 -0.00055 -0.01915 -0.00740 -0.02667 -3.05830 D3 3.04859 0.00058 -0.01389 0.00892 -0.00468 3.04391 D4 0.05997 -0.00013 -0.03050 -0.01633 -0.04654 0.01343 D5 1.91154 0.00082 0.01610 0.03206 0.04778 1.95932 D6 -1.07708 0.00011 -0.00051 0.00681 0.00592 -1.07116 D7 0.85173 -0.00158 -0.00041 -0.02297 -0.02236 0.82937 D8 3.01116 -0.00075 0.00137 -0.02359 -0.02202 2.98915 D9 2.98655 -0.00075 0.00641 -0.01911 -0.01247 2.97408 D10 -1.13720 0.00007 0.00819 -0.01973 -0.01213 -1.14933 D11 -2.69746 0.00097 -0.00407 0.03708 0.03278 -2.66468 D12 -0.60752 -0.00038 0.02004 -0.01458 0.00545 -0.60207 D13 1.50433 -0.00001 0.01039 0.02597 0.03628 1.54062 D14 1.92455 -0.00011 0.01234 0.01390 0.02566 1.95020 D15 0.59460 0.00022 -0.01992 0.01147 -0.00858 0.58602 D16 2.68454 -0.00113 0.00419 -0.04019 -0.03591 2.64863 D17 -1.48679 -0.00076 -0.00545 0.00035 -0.00508 -1.49187 D18 -1.06658 -0.00085 -0.00351 -0.01171 -0.01571 -1.08228 D19 2.34570 0.00025 -0.01026 0.02464 0.01415 2.35986 D20 -1.84754 -0.00109 0.01385 -0.02702 -0.01318 -1.86072 D21 0.26431 -0.00072 0.00421 0.01353 0.01766 0.28197 D22 0.68453 -0.00082 0.00615 0.00146 0.00703 0.69156 D23 2.81768 -0.00133 -0.01123 -0.04016 -0.05303 2.76464 D24 0.75427 -0.00029 -0.01514 -0.02523 -0.04146 0.71282 D25 1.68019 0.00082 0.00738 0.02302 0.03060 1.71079 D26 -2.48677 -0.00057 0.01826 -0.03009 -0.01188 -2.49865 D27 -0.43646 0.00043 0.02594 0.01348 0.04000 -0.39646 D28 -1.15126 -0.00018 -0.01125 -0.02423 -0.03583 -1.18709 D29 2.99482 -0.00097 -0.02242 -0.02551 -0.04826 2.94656 D30 2.72983 0.00131 -0.01913 -0.01368 -0.03306 2.69677 D31 -1.35337 0.00018 -0.00902 -0.01462 -0.02384 -1.37721 D32 -1.60899 0.00012 -0.00195 0.01104 0.00897 -1.60002 D33 1.40119 0.00085 0.01663 0.03648 0.05297 1.45416 D34 -1.50254 -0.00016 0.00396 0.01575 0.02006 -1.48247 D35 1.50765 0.00057 0.02254 0.04118 0.06406 1.57171 D36 0.54257 -0.00095 0.01398 0.00348 0.01732 0.55989 D37 -2.73043 -0.00022 0.03257 0.02891 0.06132 -2.66911 D38 2.57962 -0.00019 0.01119 -0.01406 -0.00300 2.57663 D39 -0.69338 0.00054 0.02977 0.01138 0.04100 -0.65237 D40 0.06541 0.00118 0.00509 0.01636 0.02145 0.08686 D41 -0.28755 0.00119 0.01153 0.02269 0.03368 -0.25387 D42 -1.95753 0.00043 -0.00693 -0.00540 -0.01239 -1.96991 D43 1.16416 0.00097 -0.02568 -0.01279 -0.03829 1.12586 D44 -1.00114 -0.00038 0.00155 0.00062 0.00212 -0.99902 D45 -1.35410 -0.00038 0.00798 0.00696 0.01435 -1.33974 D46 -3.02407 -0.00113 -0.01048 -0.02114 -0.03172 -3.05579 D47 0.09761 -0.00060 -0.02923 -0.02853 -0.05763 0.03999 D48 2.00379 0.00049 0.02010 0.02788 0.04806 2.05185 D49 1.65083 0.00050 0.02653 0.03422 0.06029 1.71112 D50 -0.01914 -0.00026 0.00808 0.00612 0.01422 -0.00492 D51 3.10254 0.00027 -0.01067 -0.00127 -0.01169 3.09085 D52 0.58648 0.00047 -0.00464 0.00613 0.00204 0.58853 D53 -0.82038 0.00070 0.02805 0.03597 0.06381 -0.75657 D54 2.30226 0.00122 0.01014 0.02903 0.03945 2.34171 Item Value Threshold Converged? Maximum Force 0.006210 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.190271 0.001800 NO RMS Displacement 0.039750 0.001200 NO Predicted change in Energy=-1.444258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.527885 0.054777 1.101705 2 6 0 0.362964 0.586807 -0.108194 3 1 0 0.647214 0.657061 1.996283 4 1 0 0.483462 -1.022485 1.240523 5 1 0 0.320523 1.669144 -0.203311 6 6 0 0.091020 -0.219469 -1.357950 7 1 0 0.468173 0.327839 -2.234833 8 1 0 0.627806 -1.168730 -1.287486 9 6 0 -1.410793 -0.462697 -1.581579 10 6 0 -2.045495 -1.377291 -0.558057 11 1 0 -1.583515 -0.870030 -2.583138 12 1 0 -1.905921 0.516825 -1.570617 13 1 0 -2.057927 -2.433273 -0.817357 14 6 0 -2.483851 -0.988279 0.638955 15 1 0 -2.862148 -1.690887 1.374437 16 1 0 -2.438623 0.056891 0.941216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331957 0.000000 3 H 1.085013 2.124748 0.000000 4 H 1.087077 2.103183 1.849016 0.000000 5 H 2.086203 1.087337 2.443205 3.058769 0.000000 6 C 2.513159 1.511928 3.511201 2.747892 2.225471 7 H 3.348226 2.144931 4.247680 3.728500 2.438849 8 H 2.686109 2.131379 3.757262 2.536346 3.053421 9 C 3.350562 2.533484 4.276721 3.444681 3.072755 10 C 3.380520 3.140181 4.232484 3.123524 3.873584 11 H 4.346418 3.469367 5.317824 4.349256 3.966906 12 H 3.643927 2.700263 4.388728 3.997641 2.855594 13 H 4.069351 3.935036 4.978405 3.561440 4.781621 14 C 3.220661 3.338185 3.788541 3.027870 3.954215 15 H 3.822833 4.217515 4.267923 3.414352 4.889631 16 H 2.970848 3.038250 3.315986 3.129412 3.394435 6 7 8 9 10 6 C 0.000000 7 H 1.100324 0.000000 8 H 1.092795 1.778389 0.000000 9 C 1.537730 2.140607 2.177352 0.000000 10 C 2.558335 3.469520 2.778867 1.512259 0.000000 11 H 2.174485 2.401172 2.580287 1.094931 2.138152 12 H 2.138955 2.472492 3.056310 1.097604 2.152309 13 H 3.132275 4.001769 3.005538 2.210427 1.087423 14 C 3.347934 4.324959 3.664171 2.521599 1.332788 15 H 4.283949 5.309720 4.420210 3.514671 2.121273 16 H 3.429524 4.313950 3.983999 2.773247 2.111693 11 12 13 14 15 11 H 0.000000 12 H 1.747144 0.000000 13 H 2.405572 3.048538 0.000000 14 C 3.347607 2.735242 2.095296 0.000000 15 H 4.239235 3.802855 2.449871 1.085219 0.000000 16 H 3.743189 2.608566 3.072201 1.088938 1.849806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609434 1.175559 0.261218 2 6 0 1.529097 -0.027789 -0.304122 3 1 0 2.133453 2.006503 -0.199423 4 1 0 1.087028 1.383067 1.191685 5 1 0 1.985069 -0.180006 -1.279428 6 6 0 0.721974 -1.175691 0.258729 7 1 0 1.171544 -2.128441 -0.058869 8 1 0 0.754538 -1.126408 1.349926 9 6 0 -0.732657 -1.167472 -0.239862 10 6 0 -1.555857 -0.011208 0.281982 11 1 0 -1.228176 -2.108060 0.022114 12 1 0 -0.702257 -1.144064 -1.336794 13 1 0 -2.101793 -0.202857 1.202695 14 6 0 -1.570273 1.210924 -0.249536 15 1 0 -2.115446 2.033369 0.202206 16 1 0 -0.994267 1.440969 -1.144568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7776049 2.9928340 2.0604999 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0371487749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758225. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.604962195 A.U. after 12 cycles Convg = 0.3875D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395505 -0.002866186 0.000581706 2 6 -0.002823507 -0.000966557 -0.001644158 3 1 0.001200429 0.001406585 0.000563395 4 1 0.003443875 -0.000057475 0.001335589 5 1 0.001457370 0.002599183 -0.001668585 6 6 0.008539437 0.006209422 0.002899379 7 1 0.002037996 -0.003007907 0.001217083 8 1 0.000463297 -0.002794890 -0.002656434 9 6 -0.013907952 0.001300345 0.001874242 10 6 0.004428503 0.002254797 -0.002261708 11 1 0.002470819 -0.001000644 -0.001927428 12 1 -0.001558544 -0.000067988 0.000858206 13 1 -0.000796943 -0.002640521 0.000336829 14 6 -0.000642385 0.002440093 0.000656066 15 1 -0.001766116 -0.001145041 0.000081771 16 1 -0.002150773 -0.001663216 -0.000245955 ------------------------------------------------------------------- Cartesian Forces: Max 0.013907952 RMS 0.003122041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003597841 RMS 0.000993987 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -1.63D-03 DEPred=-1.44D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 5.01D-01 DXNew= 4.7955D+00 1.5023D+00 Trust test= 1.13D+00 RLast= 5.01D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.02421 0.02735 0.03037 0.03229 Eigenvalues --- 0.03471 0.03675 0.04315 0.05000 0.05266 Eigenvalues --- 0.05402 0.05670 0.06269 0.06741 0.07319 Eigenvalues --- 0.07682 0.08323 0.09245 0.09731 0.10153 Eigenvalues --- 0.10740 0.11393 0.11584 0.12388 0.13880 Eigenvalues --- 0.14414 0.14872 0.16315 0.25391 0.29151 Eigenvalues --- 0.31272 0.33298 0.34031 0.36359 0.36520 Eigenvalues --- 0.36915 0.36958 0.37057 0.40566 0.40930 Eigenvalues --- 0.43968 0.47892 RFO step: Lambda=-1.51871063D-03 EMin= 4.34042459D-03 Quartic linear search produced a step of 0.34456. Iteration 1 RMS(Cart)= 0.03197963 RMS(Int)= 0.00043083 Iteration 2 RMS(Cart)= 0.00041075 RMS(Int)= 0.00024953 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00024953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51703 0.00193 -0.00100 0.00498 0.00394 2.52098 R2 2.05038 0.00138 -0.00235 0.00289 0.00053 2.05091 R3 2.05428 0.00003 0.00071 0.00058 0.00118 2.05546 R4 6.08617 0.00054 0.09129 0.09547 0.18636 6.27253 R5 5.61409 0.00089 0.06721 0.06954 0.13730 5.75139 R6 2.05477 0.00267 -0.00064 0.00535 0.00471 2.05948 R7 2.85713 -0.00167 0.00037 -0.00563 -0.00511 2.85202 R8 5.74146 0.00091 0.04403 0.06572 0.10928 5.85074 R9 5.72185 0.00240 0.06639 0.10166 0.16817 5.89002 R10 2.07931 -0.00265 0.00489 -0.00176 0.00313 2.08244 R11 2.06508 0.00119 0.00290 0.00324 0.00632 2.07140 R12 2.90589 0.00360 -0.01326 0.04967 0.03644 2.94233 R13 4.04204 0.00204 -0.00384 0.03212 0.02826 4.07030 R14 4.04516 0.00167 -0.00265 0.04129 0.03871 4.08387 R15 4.11460 0.00203 0.00387 0.02503 0.02862 4.14322 R16 5.25130 -0.00020 0.00631 0.01000 0.01633 5.26763 R17 2.85776 -0.00169 -0.00767 -0.01072 -0.01794 2.83981 R18 2.06912 0.00174 -0.00152 0.00339 0.00186 2.07098 R19 2.07417 -0.00025 0.00381 0.00103 0.00508 2.07925 R20 2.05493 0.00249 -0.00055 0.00523 0.00468 2.05961 R21 2.51861 0.00106 -0.00137 0.00351 0.00213 2.52074 R22 2.05077 0.00141 -0.00169 0.00229 0.00060 2.05137 R23 2.05779 -0.00125 0.00206 -0.00305 -0.00108 2.05671 A1 2.14221 -0.00049 0.00640 -0.00438 0.00216 2.14437 A2 2.10222 0.00107 -0.00907 0.00668 -0.00247 2.09975 A3 1.45359 -0.00016 -0.01398 -0.00549 -0.01956 1.43403 A4 2.03677 -0.00051 0.00234 -0.00117 0.00097 2.03774 A5 1.98349 0.00065 0.01608 0.01988 0.03585 2.01934 A6 1.72537 0.00074 0.01677 0.02013 0.03696 1.76233 A7 1.53759 0.00058 -0.01654 -0.00336 -0.01986 1.51773 A8 2.07361 0.00083 -0.00234 0.00513 0.00184 2.07545 A9 2.16532 -0.00005 0.00764 0.00484 0.01247 2.17779 A10 2.03924 -0.00073 -0.00370 -0.00794 -0.01153 2.02771 A11 1.73943 0.00078 0.01132 0.02498 0.03624 1.77567 A12 1.59744 -0.00001 -0.00844 -0.00712 -0.01574 1.58170 A13 1.90905 0.00048 -0.00988 0.00409 -0.00586 1.90318 A14 1.89820 0.00188 -0.00345 0.02159 0.01835 1.91654 A15 1.96084 -0.00007 0.00109 -0.00587 -0.00472 1.95612 A16 1.63738 -0.00018 -0.00485 -0.01025 -0.01497 1.62241 A17 1.89135 -0.00119 -0.00114 -0.00404 -0.00550 1.88585 A18 1.64040 0.00106 0.00500 0.00914 0.01416 1.65456 A19 2.44032 -0.00170 0.01025 -0.01852 -0.00859 2.43173 A20 1.16970 0.00052 -0.00658 0.01231 0.00583 1.17553 A21 1.99011 -0.00046 0.00618 0.00114 0.00723 1.99734 A22 1.92403 -0.00102 -0.00158 -0.01337 -0.01493 1.90910 A23 0.84883 -0.00112 0.00117 -0.00827 -0.00709 0.84173 A24 2.49527 -0.00158 0.00683 -0.00711 -0.00059 2.49467 A25 1.56750 -0.00072 -0.00483 -0.01577 -0.02049 1.54702 A26 1.64029 0.00057 0.00471 0.00377 0.00837 1.64866 A27 1.72199 -0.00134 0.00495 -0.00873 -0.00375 1.71824 A28 2.36084 -0.00027 0.00147 -0.00792 -0.00671 2.35412 A29 1.90488 0.00096 0.00078 0.00821 0.00887 1.91375 A30 1.92158 0.00042 -0.00640 0.00552 -0.00057 1.92101 A31 1.84416 0.00082 -0.00314 0.00713 0.00390 1.84806 A32 1.59209 0.00010 -0.00009 0.00403 0.00397 1.59606 A33 2.12969 0.00006 0.01324 0.01307 0.02615 2.15584 A34 2.01608 0.00073 -0.00148 0.00698 0.00526 2.02134 A35 2.17655 -0.00026 0.00527 0.00016 0.00519 2.18174 A36 2.08730 -0.00042 -0.00234 -0.00534 -0.00817 2.07913 A37 1.48671 0.00028 -0.01432 -0.00984 -0.02417 1.46254 A38 2.02448 0.00028 0.01699 0.02765 0.04464 2.06912 A39 1.42308 0.00068 -0.00979 -0.00211 -0.01232 1.41076 A40 1.77180 0.00006 0.01868 0.02726 0.04594 1.81774 A41 1.48569 0.00002 -0.01603 -0.01799 -0.03376 1.45193 A42 2.13455 0.00000 0.00311 0.00078 0.00424 2.13879 A43 2.11272 -0.00020 -0.00228 -0.00497 -0.00784 2.10487 A44 2.03507 0.00024 -0.00106 0.00453 0.00362 2.03868 A45 1.68085 0.00017 0.00396 0.00804 0.01187 1.69271 D1 -0.02782 -0.00020 0.00524 0.00488 0.01013 -0.01770 D2 -3.05830 -0.00077 -0.00919 -0.01692 -0.02622 -3.08452 D3 3.04391 0.00095 -0.00161 0.02463 0.02292 3.06683 D4 0.01343 0.00037 -0.01604 0.00282 -0.01343 0.00000 D5 1.95932 0.00039 0.01646 0.02445 0.04075 2.00007 D6 -1.07116 -0.00018 0.00204 0.00265 0.00440 -1.06676 D7 0.82937 -0.00031 -0.00770 -0.01060 -0.01783 0.81155 D8 2.98915 -0.00010 -0.00759 -0.00873 -0.01616 2.97298 D9 2.97408 -0.00083 -0.00430 -0.01504 -0.01933 2.95475 D10 -1.14933 -0.00062 -0.00418 -0.01316 -0.01767 -1.16700 D11 -2.66468 0.00074 0.01129 0.00478 0.01580 -2.64888 D12 -0.60207 0.00067 0.00188 0.01480 0.01642 -0.58565 D13 1.54062 0.00006 0.01250 0.00637 0.01857 1.55918 D14 1.95020 -0.00037 0.00884 -0.00168 0.00664 1.95684 D15 0.58602 0.00009 -0.00296 -0.01738 -0.02039 0.56563 D16 2.64863 0.00001 -0.01237 -0.00735 -0.01976 2.62886 D17 -1.49187 -0.00060 -0.00175 -0.01578 -0.01762 -1.50949 D18 -1.08228 -0.00102 -0.00541 -0.02384 -0.02955 -1.11183 D19 2.35986 0.00087 0.00488 0.00605 0.01078 2.37063 D20 -1.86072 0.00080 -0.00454 0.01608 0.01140 -1.84932 D21 0.28197 0.00019 0.00608 0.00765 0.01355 0.29551 D22 0.69156 -0.00024 0.00242 -0.00040 0.00162 0.69317 D23 2.76464 -0.00064 -0.01827 -0.01992 -0.03922 2.72542 D24 0.71282 0.00001 -0.01428 -0.01331 -0.02820 0.68461 D25 1.71079 0.00021 0.01054 0.00510 0.01562 1.72640 D26 -2.49865 0.00116 -0.00409 0.01991 0.01580 -2.48285 D27 -0.39646 -0.00055 0.01378 0.01083 0.02460 -0.37186 D28 -1.18709 -0.00052 -0.01235 -0.01978 -0.03259 -1.21968 D29 2.94656 -0.00065 -0.01663 -0.02109 -0.03793 2.90862 D30 2.69677 0.00171 -0.01139 0.00667 -0.00506 2.69172 D31 -1.37721 0.00128 -0.00821 0.00946 0.00096 -1.37625 D32 -1.60002 -0.00046 0.00309 -0.00156 0.00137 -1.59865 D33 1.45416 0.00011 0.01825 0.02229 0.04048 1.49465 D34 -1.48247 0.00012 0.00691 0.01308 0.02002 -1.46246 D35 1.57171 0.00069 0.02207 0.03694 0.05913 1.63084 D36 0.55989 -0.00138 0.00597 -0.01193 -0.00616 0.55373 D37 -2.66911 -0.00082 0.02113 0.01192 0.03295 -2.63616 D38 2.57663 0.00038 -0.00103 0.00444 0.00333 2.57996 D39 -0.65237 0.00095 0.01413 0.02829 0.04244 -0.60993 D40 0.08686 0.00024 0.00739 0.00977 0.01734 0.10420 D41 -0.25387 0.00022 0.01161 0.01374 0.02525 -0.22862 D42 -1.96991 -0.00028 -0.00427 -0.01720 -0.02140 -1.99131 D43 1.12586 0.00073 -0.01319 -0.00783 -0.02092 1.10494 D44 -0.99902 -0.00059 0.00073 -0.00310 -0.00219 -1.00121 D45 -1.33974 -0.00062 0.00495 0.00087 0.00572 -1.33403 D46 -3.05579 -0.00111 -0.01093 -0.03007 -0.04093 -3.09672 D47 0.03999 -0.00010 -0.01986 -0.02070 -0.04046 -0.00047 D48 2.05185 0.00005 0.01656 0.02224 0.03877 2.09062 D49 1.71112 0.00002 0.02077 0.02621 0.04667 1.75780 D50 -0.00492 -0.00047 0.00490 -0.00473 0.00003 -0.00489 D51 3.09085 0.00054 -0.00403 0.00464 0.00050 3.09135 D52 0.58853 0.00051 0.00070 0.00208 0.00254 0.59107 D53 -0.75657 -0.00036 0.02199 0.01493 0.03685 -0.71972 D54 2.34171 0.00059 0.01359 0.02371 0.03733 2.37904 Item Value Threshold Converged? Maximum Force 0.003598 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.148610 0.001800 NO RMS Displacement 0.032074 0.001200 NO Predicted change in Energy=-9.111820D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.564773 0.086731 1.108914 2 6 0 0.378464 0.592410 -0.111434 3 1 0 0.711418 0.706996 1.987339 4 1 0 0.522300 -0.988132 1.270033 5 1 0 0.355582 1.674923 -0.235403 6 6 0 0.100979 -0.225526 -1.349068 7 1 0 0.479877 0.316367 -2.230629 8 1 0 0.628864 -1.184166 -1.286868 9 6 0 -1.422750 -0.462462 -1.564481 10 6 0 -2.055551 -1.388176 -0.564022 11 1 0 -1.591839 -0.843860 -2.577881 12 1 0 -1.910697 0.523050 -1.528272 13 1 0 -2.078597 -2.442075 -0.840877 14 6 0 -2.527539 -1.019545 0.627899 15 1 0 -2.940789 -1.729637 1.337397 16 1 0 -2.473722 0.019303 0.947951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334043 0.000000 3 H 1.085295 2.128106 0.000000 4 H 1.087701 2.104104 1.850339 0.000000 5 H 2.091244 1.089828 2.450323 3.063657 0.000000 6 C 2.520770 1.509223 3.517648 2.760211 2.217381 7 H 3.348505 2.139503 4.242341 3.736061 2.417033 8 H 2.712758 2.144893 3.782028 2.566617 3.058537 9 C 3.376226 2.543319 4.305547 3.477645 3.081773 10 C 3.440954 3.170487 4.307587 3.188904 3.912049 11 H 4.371433 3.468188 5.343350 4.392817 3.952710 12 H 3.643223 2.693047 4.389629 4.004205 2.852076 13 H 4.145352 3.972070 5.069481 3.651651 4.820943 14 C 3.319279 3.404389 3.914060 3.116864 4.039534 15 H 3.954790 4.302145 4.438268 3.542225 4.993074 16 H 3.043503 3.096081 3.420288 3.177234 3.485164 6 7 8 9 10 6 C 0.000000 7 H 1.101981 0.000000 8 H 1.096139 1.778899 0.000000 9 C 1.557013 2.161091 2.192497 0.000000 10 C 2.572678 3.480149 2.787509 1.502765 0.000000 11 H 2.181273 2.399733 2.591147 1.095917 2.137039 12 H 2.153908 2.500173 3.069565 1.100290 2.145587 13 H 3.149904 4.010761 3.018541 2.207398 1.089900 14 C 3.383485 4.358944 3.695444 2.517425 1.333918 15 H 4.328024 5.349570 4.463936 3.511563 2.125003 16 H 3.459093 4.349180 4.008590 2.765675 2.107588 11 12 13 14 15 11 H 0.000000 12 H 1.752653 0.000000 13 H 2.410064 3.048388 0.000000 14 C 3.344162 2.721979 2.093428 0.000000 15 H 4.234816 3.787843 2.448636 1.085539 0.000000 16 H 3.735540 2.588907 3.068292 1.088364 1.851651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.652181 1.182139 0.251519 2 6 0 1.545335 -0.026236 -0.303535 3 1 0 2.201381 1.996098 -0.210774 4 1 0 1.135340 1.406441 1.181926 5 1 0 2.014387 -0.205114 -1.270860 6 6 0 0.736080 -1.166234 0.265029 7 1 0 1.188766 -2.120459 -0.049446 8 1 0 0.755602 -1.125658 1.360243 9 6 0 -0.733755 -1.153709 -0.248506 10 6 0 -1.569730 -0.025427 0.286682 11 1 0 -1.210621 -2.111117 -0.009753 12 1 0 -0.691256 -1.104034 -1.346852 13 1 0 -2.125028 -0.238012 1.200101 14 6 0 -1.630456 1.198585 -0.240048 15 1 0 -2.217510 1.996725 0.203500 16 1 0 -1.048991 1.450416 -1.124929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8247261 2.8819090 2.0150446 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9156409871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758524. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606126115 A.U. after 11 cycles Convg = 0.6882D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001242066 -0.003048380 -0.001805953 2 6 -0.000266482 0.000211960 0.000474825 3 1 0.000646481 0.001377538 0.000179506 4 1 0.003035572 0.000218945 0.001361707 5 1 0.000726203 0.001019085 -0.000682310 6 6 0.001315670 0.003021869 0.000722688 7 1 0.000526078 -0.003554469 0.001804642 8 1 -0.000644375 -0.000631818 -0.001429947 9 6 -0.003277189 0.006919906 -0.001017376 10 6 0.000644172 -0.002553971 0.000725219 11 1 0.001558865 -0.001022057 -0.000942099 12 1 -0.000444841 -0.001661100 0.000450808 13 1 -0.000213791 -0.001105352 0.000258457 14 6 0.001145256 0.002847988 -0.000237240 15 1 -0.000750666 -0.001055586 -0.000075726 16 1 -0.002758886 -0.000984558 0.000212798 ------------------------------------------------------------------- Cartesian Forces: Max 0.006919906 RMS 0.001803442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002119339 RMS 0.000639327 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.16D-03 DEPred=-9.11D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 3.84D-01 DXNew= 4.7955D+00 1.1506D+00 Trust test= 1.28D+00 RLast= 3.84D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00347 0.02409 0.02703 0.02869 0.03204 Eigenvalues --- 0.03372 0.03567 0.04335 0.04758 0.04957 Eigenvalues --- 0.05360 0.05687 0.06200 0.06922 0.07226 Eigenvalues --- 0.07726 0.08481 0.09238 0.09439 0.10045 Eigenvalues --- 0.10724 0.11252 0.12063 0.12360 0.13915 Eigenvalues --- 0.14455 0.14579 0.16239 0.25474 0.29096 Eigenvalues --- 0.31638 0.33403 0.34170 0.36518 0.36607 Eigenvalues --- 0.36909 0.36959 0.37145 0.39926 0.40853 Eigenvalues --- 0.44180 0.47825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.68908472D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.61619 -0.61619 Iteration 1 RMS(Cart)= 0.03221902 RMS(Int)= 0.00046685 Iteration 2 RMS(Cart)= 0.00040652 RMS(Int)= 0.00029321 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00029321 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52098 -0.00042 0.00243 -0.00378 -0.00123 2.51974 R2 2.05091 0.00102 0.00033 0.00202 0.00235 2.05326 R3 2.05546 -0.00026 0.00073 -0.00078 -0.00002 2.05544 R4 6.27253 -0.00029 0.11483 0.05733 0.17167 6.44420 R5 5.75139 0.00080 0.08460 0.06190 0.14701 5.89840 R6 2.05948 0.00107 0.00290 0.00087 0.00377 2.06324 R7 2.85202 -0.00072 -0.00315 0.00081 -0.00214 2.84988 R8 5.85074 0.00108 0.06734 0.04769 0.11458 5.96533 R9 5.89002 0.00170 0.10363 0.08120 0.18512 6.07514 R10 2.08244 -0.00212 0.00193 -0.00467 -0.00267 2.07977 R11 2.07140 0.00023 0.00389 0.00197 0.00605 2.07745 R12 2.94233 0.00074 0.02245 -0.01388 0.00857 2.95090 R13 4.07030 0.00038 0.01741 0.00135 0.01865 4.08895 R14 4.08387 -0.00083 0.02385 -0.01070 0.01328 4.09715 R15 4.14322 0.00043 0.01763 0.00024 0.01769 4.16091 R16 5.26763 -0.00031 0.01006 -0.00539 0.00443 5.27206 R17 2.83981 0.00189 -0.01106 0.00825 -0.00227 2.83755 R18 2.07098 0.00099 0.00115 0.00189 0.00303 2.07402 R19 2.07925 -0.00123 0.00313 -0.00351 -0.00010 2.07915 R20 2.05961 0.00100 0.00289 0.00090 0.00378 2.06340 R21 2.52074 0.00005 0.00132 -0.00069 0.00050 2.52124 R22 2.05137 0.00092 0.00037 0.00155 0.00192 2.05329 R23 2.05671 -0.00063 -0.00067 -0.00157 -0.00235 2.05435 A1 2.14437 -0.00090 0.00133 -0.01070 -0.00914 2.13523 A2 2.09975 0.00158 -0.00152 0.01176 0.01013 2.10989 A3 1.43403 0.00018 -0.01205 -0.00881 -0.02089 1.41315 A4 2.03774 -0.00062 0.00060 -0.00043 -0.00020 2.03754 A5 2.01934 0.00045 0.02209 0.01379 0.03564 2.05498 A6 1.76233 0.00032 0.02277 0.01028 0.03332 1.79565 A7 1.51773 0.00069 -0.01224 0.00599 -0.00601 1.51172 A8 2.07545 0.00042 0.00113 0.00036 0.00064 2.07609 A9 2.17779 -0.00008 0.00769 0.00395 0.01156 2.18935 A10 2.02771 -0.00032 -0.00710 -0.00366 -0.01066 2.01705 A11 1.77567 0.00050 0.02233 0.01260 0.03478 1.81046 A12 1.58170 -0.00010 -0.00970 -0.00983 -0.01964 1.56205 A13 1.90318 0.00033 -0.00361 -0.00013 -0.00348 1.89970 A14 1.91654 0.00049 0.01130 0.00342 0.01499 1.93154 A15 1.95612 0.00026 -0.00291 0.00418 0.00100 1.95712 A16 1.62241 0.00028 -0.00923 0.00001 -0.00924 1.61318 A17 1.88585 -0.00089 -0.00339 -0.01992 -0.02356 1.86229 A18 1.65456 0.00082 0.00873 0.01347 0.02237 1.67693 A19 2.43173 -0.00075 -0.00529 0.00474 -0.00073 2.43101 A20 1.17553 0.00054 0.00359 -0.00300 0.00085 1.17638 A21 1.99734 -0.00088 0.00445 -0.00402 0.00034 1.99768 A22 1.90910 -0.00049 -0.00920 -0.00436 -0.01352 1.89558 A23 0.84173 -0.00066 -0.00437 -0.00596 -0.01034 0.83140 A24 2.49467 -0.00146 -0.00037 -0.00719 -0.00831 2.48637 A25 1.54702 -0.00032 -0.01262 -0.00748 -0.02003 1.52698 A26 1.64866 0.00117 0.00516 0.01914 0.02428 1.67294 A27 1.71824 -0.00073 -0.00231 -0.00618 -0.00842 1.70981 A28 2.35412 0.00048 -0.00414 0.00984 0.00552 2.35964 A29 1.91375 0.00036 0.00546 -0.00432 0.00094 1.91468 A30 1.92101 0.00004 -0.00035 -0.00274 -0.00265 1.91836 A31 1.84806 0.00065 0.00240 0.00535 0.00770 1.85576 A32 1.59606 0.00016 0.00245 -0.00081 0.00166 1.59772 A33 2.15584 -0.00021 0.01611 0.00616 0.02212 2.17796 A34 2.02134 0.00056 0.00324 0.00363 0.00680 2.02814 A35 2.18174 -0.00061 0.00320 -0.00092 0.00190 2.18364 A36 2.07913 0.00005 -0.00503 -0.00244 -0.00785 2.07128 A37 1.46254 0.00017 -0.01489 -0.00583 -0.02079 1.44175 A38 2.06912 0.00012 0.02751 0.01458 0.04204 2.11116 A39 1.41076 0.00050 -0.00759 0.00119 -0.00719 1.40357 A40 1.81774 -0.00014 0.02831 0.01114 0.03982 1.85756 A41 1.45193 0.00029 -0.02080 -0.00314 -0.02357 1.42836 A42 2.13879 -0.00040 0.00261 -0.00656 -0.00361 2.13518 A43 2.10487 0.00053 -0.00483 0.00544 0.00027 2.10514 A44 2.03868 -0.00010 0.00223 0.00147 0.00366 2.04235 A45 1.69271 -0.00036 0.00731 -0.00761 -0.00033 1.69238 D1 -0.01770 -0.00013 0.00624 0.00715 0.01342 -0.00428 D2 -3.08452 -0.00047 -0.01616 -0.00334 -0.01957 -3.10410 D3 3.06683 0.00096 0.01412 0.02060 0.03434 3.10116 D4 0.00000 0.00062 -0.00828 0.01011 0.00135 0.00135 D5 2.00007 0.00039 0.02511 0.01630 0.04130 2.04137 D6 -1.06676 0.00004 0.00271 0.00581 0.00831 -1.05845 D7 0.81155 0.00026 -0.01098 -0.00667 -0.01723 0.79431 D8 2.97298 -0.00007 -0.00996 -0.01428 -0.02414 2.94885 D9 2.95475 -0.00059 -0.01191 -0.02090 -0.03293 2.92181 D10 -1.16700 -0.00093 -0.01089 -0.02851 -0.03984 -1.20684 D11 -2.64888 0.00091 0.00974 0.02098 0.03037 -2.61851 D12 -0.58565 0.00032 0.01012 -0.00128 0.00840 -0.57725 D13 1.55918 0.00048 0.01144 0.01430 0.02529 1.58448 D14 1.95684 -0.00010 0.00409 0.00669 0.01018 1.96702 D15 0.56563 0.00054 -0.01256 0.01060 -0.00203 0.56360 D16 2.62886 -0.00005 -0.01218 -0.01165 -0.02400 2.60486 D17 -1.50949 0.00011 -0.01086 0.00392 -0.00711 -1.51659 D18 -1.11183 -0.00047 -0.01821 -0.00369 -0.02222 -1.13405 D19 2.37063 0.00101 0.00664 0.01927 0.02572 2.39635 D20 -1.84932 0.00042 0.00702 -0.00298 0.00375 -1.84557 D21 0.29551 0.00058 0.00835 0.01259 0.02064 0.31616 D22 0.69317 0.00001 0.00100 0.00498 0.00553 0.69870 D23 2.72542 -0.00009 -0.02417 -0.01326 -0.03836 2.68706 D24 0.68461 0.00020 -0.01738 -0.00863 -0.02637 0.65825 D25 1.72640 0.00002 0.00962 0.01175 0.02140 1.74781 D26 -2.48285 0.00018 0.00973 0.00177 0.01166 -2.47119 D27 -0.37186 -0.00046 0.01516 0.00120 0.01624 -0.35562 D28 -1.21968 -0.00053 -0.02008 -0.01847 -0.03913 -1.25881 D29 2.90862 0.00001 -0.02338 -0.00650 -0.03020 2.87842 D30 2.69172 0.00072 -0.00312 -0.00100 -0.00452 2.68720 D31 -1.37625 0.00081 0.00059 -0.00163 -0.00144 -1.37769 D32 -1.59865 0.00005 0.00084 0.00605 0.00682 -1.59183 D33 1.49465 0.00021 0.02494 0.01266 0.03757 1.53222 D34 -1.46246 0.00057 0.01233 0.02309 0.03518 -1.42728 D35 1.63084 0.00073 0.03643 0.02971 0.06593 1.69677 D36 0.55373 -0.00096 -0.00379 -0.00597 -0.00996 0.54377 D37 -2.63616 -0.00080 0.02031 0.00064 0.02079 -2.61537 D38 2.57996 0.00007 0.00205 -0.00358 -0.00162 2.57834 D39 -0.60993 0.00023 0.02615 0.00303 0.02913 -0.58080 D40 0.10420 -0.00019 0.01069 0.00735 0.01822 0.12243 D41 -0.22862 -0.00021 0.01556 0.00945 0.02509 -0.20353 D42 -1.99131 -0.00036 -0.01318 -0.00477 -0.01781 -2.00912 D43 1.10494 0.00029 -0.01289 0.00477 -0.00813 1.09681 D44 -1.00121 -0.00027 -0.00135 0.00235 0.00126 -0.99995 D45 -1.33403 -0.00028 0.00352 0.00445 0.00812 -1.32591 D46 -3.09672 -0.00043 -0.02522 -0.00977 -0.03478 -3.13149 D47 -0.00047 0.00022 -0.02493 -0.00023 -0.02509 -0.02556 D48 2.09062 -0.00009 0.02389 0.00932 0.03309 2.12371 D49 1.75780 -0.00010 0.02876 0.01142 0.03995 1.79775 D50 -0.00489 -0.00026 0.00002 -0.00280 -0.00295 -0.00784 D51 3.09135 0.00040 0.00031 0.00674 0.00674 3.09809 D52 0.59107 0.00020 0.00157 0.00246 0.00331 0.59438 D53 -0.71972 -0.00042 0.02270 0.00458 0.02735 -0.69237 D54 2.37904 0.00018 0.02300 0.01338 0.03636 2.41540 Item Value Threshold Converged? Maximum Force 0.002119 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.128253 0.001800 NO RMS Displacement 0.032281 0.001200 NO Predicted change in Energy=-4.923109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600111 0.115719 1.114323 2 6 0 0.391022 0.595469 -0.112075 3 1 0 0.772320 0.762782 1.970020 4 1 0 0.572110 -0.954295 1.307609 5 1 0 0.388492 1.676767 -0.263275 6 6 0 0.100165 -0.233800 -1.337659 7 1 0 0.491533 0.290427 -2.222681 8 1 0 0.622818 -1.199554 -1.285709 9 6 0 -1.431328 -0.452163 -1.550438 10 6 0 -2.066707 -1.396302 -0.570850 11 1 0 -1.594567 -0.815064 -2.573283 12 1 0 -1.917374 0.533074 -1.490546 13 1 0 -2.098604 -2.447244 -0.865392 14 6 0 -2.566132 -1.048764 0.616515 15 1 0 -3.008657 -1.772643 1.295316 16 1 0 -2.514429 -0.018207 0.958721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333391 0.000000 3 H 1.086537 2.123323 0.000000 4 H 1.087692 2.109518 1.851276 0.000000 5 H 2.092709 1.091821 2.443420 3.069835 0.000000 6 C 2.526723 1.508092 3.519334 2.781958 2.210814 7 H 3.343338 2.134903 4.228558 3.744166 2.402463 8 H 2.736899 2.157140 3.804325 2.605384 3.061618 9 C 3.398556 2.547034 4.327329 3.526235 3.082349 10 C 3.498276 3.196570 4.379239 3.269149 3.945422 11 H 4.391060 3.462616 5.360350 4.446932 3.934194 12 H 3.646541 2.689381 4.388934 4.029823 2.851535 13 H 4.215580 4.002978 5.156164 3.752805 4.853418 14 C 3.410122 3.461084 4.032236 3.214825 4.114894 15 H 4.076994 4.375674 4.602107 3.673110 5.086084 16 H 3.121300 3.156716 3.526385 3.244181 3.576753 6 7 8 9 10 6 C 0.000000 7 H 1.100566 0.000000 8 H 1.099339 1.764992 0.000000 9 C 1.561547 2.168120 2.201860 0.000000 10 C 2.575799 3.481119 2.789852 1.501564 0.000000 11 H 2.176408 2.386807 2.592773 1.097523 2.137870 12 H 2.163778 2.529374 3.081644 1.100236 2.142576 13 H 3.155465 4.005732 3.023166 2.212440 1.091903 14 C 3.404717 4.382211 3.716260 2.517816 1.334183 15 H 4.354925 5.374373 4.491963 3.511402 2.124024 16 H 3.486538 4.387754 4.034274 2.767183 2.106938 11 12 13 14 15 11 H 0.000000 12 H 1.758976 0.000000 13 H 2.415566 3.050567 0.000000 14 C 3.342658 2.713448 2.090544 0.000000 15 H 4.228789 3.777334 2.439660 1.086554 0.000000 16 H 3.735797 2.580561 3.066026 1.087118 1.853537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.698488 1.179576 0.241765 2 6 0 1.558356 -0.029989 -0.301600 3 1 0 2.278581 1.966267 -0.232758 4 1 0 1.202186 1.432991 1.175863 5 1 0 2.039602 -0.238149 -1.259278 6 6 0 0.734615 -1.155891 0.271231 7 1 0 1.189180 -2.114145 -0.022650 8 1 0 0.745780 -1.124743 1.370072 9 6 0 -0.733400 -1.140654 -0.260867 10 6 0 -1.582949 -0.031935 0.290226 11 1 0 -1.197586 -2.109368 -0.035743 12 1 0 -0.686919 -1.067395 -1.357677 13 1 0 -2.146298 -0.261338 1.197013 14 6 0 -1.678765 1.192745 -0.230374 15 1 0 -2.301995 1.965141 0.211878 16 1 0 -1.100609 1.467624 -1.109010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8755852 2.7884971 1.9772988 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0644423611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758531. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.606790180 A.U. after 11 cycles Convg = 0.6043D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000655308 -0.002107084 -0.000359521 2 6 0.001494532 0.001023993 -0.000924054 3 1 0.000258530 0.000524571 -0.000135525 4 1 0.001988371 0.000215636 0.000802535 5 1 -0.000344864 -0.000163255 0.000323159 6 6 0.000888939 0.000806195 -0.000348354 7 1 -0.000490960 -0.001807157 0.001012289 8 1 -0.002548803 0.000577255 0.000632159 9 6 0.000885041 0.005458086 -0.002198164 10 6 -0.001552294 -0.004035120 0.000991006 11 1 0.000408172 -0.000417884 0.000133653 12 1 0.000300241 -0.001655574 -0.000042296 13 1 0.000563860 0.000307755 -0.000008247 14 6 0.001373130 0.001685495 -0.000416927 15 1 0.000252042 -0.000396940 -0.000019886 16 1 -0.002820628 -0.000015970 0.000558173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005458086 RMS 0.001441826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002454202 RMS 0.000474875 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -6.64D-04 DEPred=-4.92D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 3.81D-01 DXNew= 4.7955D+00 1.1439D+00 Trust test= 1.35D+00 RLast= 3.81D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00274 0.02283 0.02580 0.02858 0.03127 Eigenvalues --- 0.03367 0.03609 0.04204 0.04419 0.04891 Eigenvalues --- 0.05354 0.05823 0.06185 0.07045 0.07295 Eigenvalues --- 0.07750 0.08430 0.09137 0.09415 0.09970 Eigenvalues --- 0.10703 0.11132 0.12097 0.12354 0.13881 Eigenvalues --- 0.14247 0.14491 0.16340 0.25525 0.28311 Eigenvalues --- 0.31145 0.33484 0.34150 0.36442 0.36523 Eigenvalues --- 0.36909 0.36959 0.37105 0.40713 0.41042 Eigenvalues --- 0.44349 0.47606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-8.52978037D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80940 -1.07144 0.26204 Iteration 1 RMS(Cart)= 0.02361262 RMS(Int)= 0.00027787 Iteration 2 RMS(Cart)= 0.00022249 RMS(Int)= 0.00017700 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017700 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51974 0.00014 -0.00203 0.00318 0.00130 2.52105 R2 2.05326 0.00024 0.00176 -0.00020 0.00156 2.05482 R3 2.05544 -0.00035 -0.00032 -0.00069 -0.00090 2.05454 R4 6.44420 -0.00032 0.09011 0.02941 0.11935 6.56354 R5 5.89840 0.00077 0.08302 0.03442 0.11766 6.01606 R6 2.06324 -0.00021 0.00182 -0.00120 0.00061 2.06386 R7 2.84988 -0.00038 -0.00039 -0.00136 -0.00164 2.84824 R8 5.96533 0.00112 0.06411 0.02799 0.09193 6.05726 R9 6.07514 0.00100 0.10577 0.04216 0.14798 6.22312 R10 2.07977 -0.00093 -0.00298 -0.00194 -0.00478 2.07499 R11 2.07745 -0.00070 0.00324 -0.00371 -0.00037 2.07708 R12 2.95090 0.00014 -0.00261 0.00378 0.00106 2.95196 R13 4.08895 -0.00019 0.00769 -0.00087 0.00672 4.09567 R14 4.09715 -0.00103 0.00061 -0.00466 -0.00399 4.09316 R15 4.16091 -0.00046 0.00682 -0.00605 0.00076 4.16168 R16 5.27206 -0.00071 -0.00070 -0.01959 -0.02045 5.25161 R17 2.83755 0.00245 0.00287 0.00450 0.00752 2.84507 R18 2.07402 -0.00005 0.00197 -0.00113 0.00083 2.07485 R19 2.07915 -0.00134 -0.00141 -0.00318 -0.00447 2.07467 R20 2.06340 -0.00031 0.00184 -0.00164 0.00020 2.06359 R21 2.52124 -0.00005 -0.00015 0.00080 0.00052 2.52176 R22 2.05329 0.00015 0.00139 -0.00047 0.00093 2.05422 R23 2.05435 0.00025 -0.00162 0.00032 -0.00131 2.05305 A1 2.13523 -0.00056 -0.00797 -0.00252 -0.01030 2.12492 A2 2.10989 0.00095 0.00885 0.00364 0.01240 2.12228 A3 1.41315 0.00017 -0.01178 -0.00293 -0.01470 1.39845 A4 2.03754 -0.00037 -0.00041 -0.00079 -0.00161 2.03592 A5 2.05498 0.00021 0.01945 0.00722 0.02652 2.08150 A6 1.79565 0.00004 0.01728 0.00704 0.02455 1.82020 A7 1.51172 0.00059 0.00034 0.00473 0.00522 1.51695 A8 2.07609 0.00002 0.00004 -0.00081 -0.00088 2.07521 A9 2.18935 -0.00017 0.00609 -0.00236 0.00374 2.19309 A10 2.01705 0.00014 -0.00560 0.00316 -0.00241 2.01464 A11 1.81046 0.00007 0.01866 0.00113 0.01974 1.83020 A12 1.56205 -0.00001 -0.01177 -0.00524 -0.01709 1.54496 A13 1.89970 0.00028 -0.00128 0.00409 0.00307 1.90277 A14 1.93154 -0.00030 0.00733 -0.00352 0.00391 1.93544 A15 1.95712 0.00035 0.00205 0.00296 0.00462 1.96174 A16 1.61318 0.00048 -0.00355 0.00092 -0.00274 1.61043 A17 1.86229 0.00004 -0.01763 0.00616 -0.01164 1.85065 A18 1.67693 0.00019 0.01440 0.00055 0.01502 1.69195 A19 2.43101 -0.00048 0.00166 -0.00613 -0.00454 2.42647 A20 1.17638 0.00076 -0.00084 0.01033 0.00958 1.18596 A21 1.99768 -0.00079 -0.00162 -0.00225 -0.00387 1.99381 A22 1.89558 0.00004 -0.00703 -0.00053 -0.00761 1.88796 A23 0.83140 -0.00018 -0.00651 0.00197 -0.00460 0.82679 A24 2.48637 -0.00093 -0.00657 -0.00329 -0.01057 2.47580 A25 1.52698 0.00002 -0.01085 -0.00373 -0.01466 1.51232 A26 1.67294 0.00073 0.01746 0.00283 0.02040 1.69334 A27 1.70981 0.00007 -0.00583 0.00343 -0.00241 1.70741 A28 2.35964 0.00031 0.00623 -0.00132 0.00480 2.36444 A29 1.91468 -0.00001 -0.00157 -0.00251 -0.00435 1.91033 A30 1.91836 0.00013 -0.00199 0.00420 0.00248 1.92083 A31 1.85576 0.00025 0.00521 0.00277 0.00794 1.86369 A32 1.59772 0.00001 0.00030 -0.00360 -0.00327 1.59445 A33 2.17796 -0.00050 0.01105 -0.00340 0.00759 2.18555 A34 2.02814 0.00001 0.00413 -0.00247 0.00173 2.02987 A35 2.18364 -0.00054 0.00018 -0.00093 -0.00081 2.18283 A36 2.07128 0.00053 -0.00421 0.00337 -0.00081 2.07047 A37 1.44175 0.00025 -0.01050 -0.00138 -0.01199 1.42975 A38 2.11116 -0.00026 0.02233 0.00312 0.02543 2.13659 A39 1.40357 0.00035 -0.00259 -0.00001 -0.00308 1.40049 A40 1.85756 -0.00036 0.02020 0.00313 0.02372 1.88128 A41 1.42836 0.00040 -0.01023 0.00087 -0.00916 1.41921 A42 2.13518 -0.00040 -0.00404 -0.00230 -0.00617 2.12901 A43 2.10514 0.00067 0.00227 0.00243 0.00471 2.10985 A44 2.04235 -0.00026 0.00202 -0.00002 0.00174 2.04408 A45 1.69238 -0.00054 -0.00338 -0.00322 -0.00655 1.68583 D1 -0.00428 -0.00018 0.00821 -0.00438 0.00378 -0.00050 D2 -3.10410 -0.00016 -0.00897 -0.00436 -0.01330 -3.11739 D3 3.10116 0.00054 0.02179 0.00672 0.02829 3.12945 D4 0.00135 0.00056 0.00461 0.00675 0.01121 0.01256 D5 2.04137 0.00009 0.02275 0.00202 0.02472 2.06609 D6 -1.05845 0.00011 0.00557 0.00204 0.00764 -1.05081 D7 0.79431 0.00036 -0.00928 -0.00100 -0.01014 0.78418 D8 2.94885 -0.00001 -0.01530 -0.00386 -0.01918 2.92967 D9 2.92181 -0.00015 -0.02159 -0.00439 -0.02618 2.89564 D10 -1.20684 -0.00053 -0.02762 -0.00724 -0.03522 -1.24206 D11 -2.61851 0.00038 0.02044 0.00592 0.02622 -2.59229 D12 -0.57725 0.00043 0.00250 0.01381 0.01616 -0.56109 D13 1.58448 0.00040 0.01561 0.00711 0.02258 1.60706 D14 1.96702 -0.00001 0.00650 0.00466 0.01098 1.97801 D15 0.56360 0.00041 0.00370 0.00602 0.00964 0.57324 D16 2.60486 0.00045 -0.01425 0.01392 -0.00042 2.60445 D17 -1.51659 0.00042 -0.00113 0.00722 0.00600 -1.51059 D18 -1.13405 0.00001 -0.01024 0.00477 -0.00560 -1.13965 D19 2.39635 0.00050 0.01799 0.00507 0.02298 2.41933 D20 -1.84557 0.00054 0.00005 0.01297 0.01292 -1.83265 D21 0.31616 0.00051 0.01316 0.00627 0.01934 0.33550 D22 0.69870 0.00010 0.00405 0.00382 0.00774 0.70644 D23 2.68706 0.00031 -0.02077 -0.00194 -0.02285 2.66421 D24 0.65825 0.00016 -0.01395 -0.00393 -0.01772 0.64052 D25 1.74781 -0.00009 0.01323 0.00241 0.01570 1.76351 D26 -2.47119 0.00011 0.00530 0.00903 0.01462 -2.45656 D27 -0.35562 0.00000 0.00670 0.01307 0.01987 -0.33575 D28 -1.25881 -0.00034 -0.02313 -0.00923 -0.03266 -1.29147 D29 2.87842 0.00019 -0.01450 -0.00401 -0.01869 2.85973 D30 2.68720 -0.00023 -0.00233 -0.00887 -0.01127 2.67593 D31 -1.37769 0.00020 -0.00142 -0.00945 -0.01103 -1.38872 D32 -1.59183 0.00016 0.00516 0.00422 0.00952 -1.58231 D33 1.53222 -0.00002 0.01980 0.00225 0.02205 1.55427 D34 -1.42728 0.00048 0.02323 0.01408 0.03697 -1.39030 D35 1.69677 0.00030 0.03787 0.01210 0.04950 1.74627 D36 0.54377 -0.00036 -0.00645 0.00001 -0.00639 0.53738 D37 -2.61537 -0.00054 0.00819 -0.00196 0.00614 -2.60923 D38 2.57834 0.00002 -0.00219 0.00435 0.00213 2.58047 D39 -0.58080 -0.00016 0.01245 0.00237 0.01466 -0.56614 D40 0.12243 -0.00046 0.01021 0.00466 0.01485 0.13728 D41 -0.20353 -0.00042 0.01369 0.00611 0.01986 -0.18367 D42 -2.00912 -0.00021 -0.00881 0.00236 -0.00640 -2.01552 D43 1.09681 0.00007 -0.00110 0.00633 0.00505 1.10186 D44 -0.99995 -0.00018 0.00159 0.00154 0.00322 -0.99673 D45 -1.32591 -0.00014 0.00508 0.00299 0.00823 -1.31768 D46 -3.13149 0.00006 -0.01742 -0.00076 -0.01803 3.13366 D47 -0.02556 0.00034 -0.00971 0.00322 -0.00658 -0.03214 D48 2.12371 -0.00037 0.01662 -0.00054 0.01603 2.13974 D49 1.79775 -0.00033 0.02011 0.00092 0.02105 1.81879 D50 -0.00784 -0.00013 -0.00239 -0.00283 -0.00522 -0.01306 D51 3.09809 0.00015 0.00532 0.00114 0.00624 3.10433 D52 0.59438 0.00009 0.00201 -0.00097 0.00045 0.59483 D53 -0.69237 -0.00038 0.01248 -0.00075 0.01183 -0.68054 D54 2.41540 -0.00012 0.01965 0.00297 0.02258 2.43799 Item Value Threshold Converged? Maximum Force 0.002454 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.086302 0.001800 NO RMS Displacement 0.023627 0.001200 NO Predicted change in Energy=-2.190740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.626151 0.134662 1.117277 2 6 0 0.399854 0.599861 -0.112418 3 1 0 0.817988 0.801059 1.954817 4 1 0 0.617297 -0.930722 1.333873 5 1 0 0.407861 1.679327 -0.278161 6 6 0 0.096281 -0.239220 -1.327126 7 1 0 0.497024 0.262464 -2.217861 8 1 0 0.607268 -1.210694 -1.270135 9 6 0 -1.437652 -0.440274 -1.543489 10 6 0 -2.077275 -1.401735 -0.577497 11 1 0 -1.595005 -0.794944 -2.570608 12 1 0 -1.919739 0.543380 -1.470446 13 1 0 -2.109228 -2.448631 -0.886473 14 6 0 -2.591852 -1.068947 0.607933 15 1 0 -3.049394 -1.804980 1.264115 16 1 0 -2.548805 -0.044405 0.966794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334080 0.000000 3 H 1.087364 2.118673 0.000000 4 H 1.087214 2.117008 1.850652 0.000000 5 H 2.093057 1.092145 2.434286 3.074878 0.000000 6 C 2.528963 1.507226 3.517697 2.798312 2.208671 7 H 3.340082 2.134518 4.219519 3.748729 2.403723 8 H 2.740452 2.159037 3.806819 2.619035 3.062025 9 C 3.416067 2.550740 4.343612 3.569673 3.082155 10 C 3.541368 3.218518 4.432546 3.337050 3.969690 11 H 4.404338 3.459428 5.371148 4.489731 3.922856 12 H 3.653069 2.688483 4.392491 4.058784 2.851252 13 H 4.262712 4.023427 5.215555 3.829872 4.872968 14 C 3.473277 3.500591 4.115584 3.293134 4.163706 15 H 4.158535 4.424412 4.714357 3.770122 5.145058 16 H 3.183560 3.205365 3.609196 3.308248 3.641845 6 7 8 9 10 6 C 0.000000 7 H 1.098039 0.000000 8 H 1.099144 1.755144 0.000000 9 C 1.562110 2.166007 2.202264 0.000000 10 C 2.576379 3.476689 2.779032 1.505545 0.000000 11 H 2.171526 2.370470 2.591155 1.097963 2.138521 12 H 2.167334 2.545247 3.082639 1.097870 2.146077 13 H 3.152768 3.989383 3.009823 2.217247 1.092007 14 C 3.414522 4.393053 3.712358 2.521116 1.334459 15 H 4.365937 5.382895 4.488517 3.513229 2.121122 16 H 3.506636 4.417382 4.040405 2.773606 2.109388 11 12 13 14 15 11 H 0.000000 12 H 1.762646 0.000000 13 H 2.415661 3.054351 0.000000 14 C 3.342440 2.714957 2.090384 0.000000 15 H 4.223804 3.777399 2.433768 1.087044 0.000000 16 H 3.739820 2.584831 3.067267 1.086425 1.854350 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.734857 1.172570 0.234959 2 6 0 1.568535 -0.037537 -0.301461 3 1 0 2.340235 1.934912 -0.249512 4 1 0 1.262374 1.449139 1.174270 5 1 0 2.054568 -0.264538 -1.252788 6 6 0 0.727971 -1.146930 0.276837 7 1 0 1.176315 -2.112686 0.008523 8 1 0 0.727991 -1.106910 1.375253 9 6 0 -0.734982 -1.132589 -0.270657 10 6 0 -1.594757 -0.032287 0.292181 11 1 0 -1.193467 -2.105086 -0.048027 12 1 0 -0.684418 -1.048878 -1.364163 13 1 0 -2.158426 -0.272946 1.195973 14 6 0 -1.707815 1.192815 -0.224660 15 1 0 -2.350666 1.948256 0.219994 16 1 0 -1.137359 1.482494 -1.102717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9130113 2.7244068 1.9515467 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4807884665 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758531. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607141505 A.U. after 11 cycles Convg = 0.6722D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000430105 -0.000011809 -0.000260428 2 6 0.002143866 0.000025570 -0.000674542 3 1 -0.000079416 -0.000125875 -0.000109014 4 1 0.000886259 -0.000077329 0.000106540 5 1 -0.001093952 -0.000349541 0.000731578 6 6 0.000447915 -0.000160548 -0.000522472 7 1 -0.000113340 0.000007930 0.000001602 8 1 -0.002851278 0.000204226 0.001505449 9 6 0.002340698 0.001173797 -0.001010752 10 6 -0.001702628 -0.001585097 0.000123193 11 1 -0.000307926 0.000205136 0.000346647 12 1 -0.000180539 -0.000611371 -0.000161088 13 1 0.000849058 0.000536641 -0.000110491 14 6 0.001021661 0.000268792 -0.000864409 15 1 0.000749609 0.000035924 0.000351982 16 1 -0.002540092 0.000463555 0.000546204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851278 RMS 0.000951719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001001045 RMS 0.000320169 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -3.51D-04 DEPred=-2.19D-04 R= 1.60D+00 SS= 1.41D+00 RLast= 2.87D-01 DXNew= 4.7955D+00 8.6061D-01 Trust test= 1.60D+00 RLast= 2.87D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00214 0.01846 0.02526 0.02884 0.03029 Eigenvalues --- 0.03414 0.03709 0.03887 0.04344 0.04860 Eigenvalues --- 0.05371 0.05905 0.06141 0.06948 0.07307 Eigenvalues --- 0.07757 0.08420 0.08750 0.09672 0.09871 Eigenvalues --- 0.10628 0.11058 0.11461 0.12307 0.13857 Eigenvalues --- 0.14218 0.14603 0.16515 0.25515 0.28677 Eigenvalues --- 0.30717 0.33515 0.34179 0.36364 0.36521 Eigenvalues --- 0.36913 0.36959 0.37047 0.40581 0.40909 Eigenvalues --- 0.44503 0.47448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-5.22548901D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.20581 -1.64710 0.47103 -0.02974 Iteration 1 RMS(Cart)= 0.02265236 RMS(Int)= 0.00025328 Iteration 2 RMS(Cart)= 0.00021338 RMS(Int)= 0.00012219 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52105 -0.00046 0.00223 -0.00341 -0.00122 2.51982 R2 2.05482 -0.00018 0.00086 -0.00038 0.00049 2.05531 R3 2.05454 -0.00008 -0.00105 0.00024 -0.00087 2.05366 R4 6.56354 -0.00012 0.07370 0.03764 0.11141 6.67496 R5 6.01606 0.00080 0.08108 0.04663 0.12779 6.14385 R6 2.06386 -0.00047 -0.00078 -0.00004 -0.00082 2.06303 R7 2.84824 -0.00021 -0.00118 -0.00052 -0.00163 2.84662 R8 6.05726 0.00071 0.06354 0.03011 0.09367 6.15093 R9 6.22312 0.00044 0.10175 0.04565 0.14724 6.37036 R10 2.07499 0.00020 -0.00449 0.00159 -0.00276 2.07224 R11 2.07708 -0.00052 -0.00292 0.00053 -0.00226 2.07482 R12 2.95196 -0.00017 -0.00141 -0.00331 -0.00493 2.94703 R13 4.09567 0.00000 0.00071 0.00263 0.00331 4.09897 R14 4.09316 -0.00031 -0.00952 0.00158 -0.00798 4.08518 R15 4.16168 -0.00069 -0.00604 -0.00694 -0.01291 4.14877 R16 5.25161 -0.00100 -0.02612 -0.01936 -0.04542 5.20619 R17 2.84507 0.00090 0.00954 -0.00106 0.00836 2.85343 R18 2.07485 -0.00035 -0.00028 -0.00018 -0.00045 2.07440 R19 2.07467 -0.00044 -0.00520 0.00138 -0.00376 2.07092 R20 2.06359 -0.00051 -0.00129 -0.00009 -0.00138 2.06221 R21 2.52176 -0.00026 0.00047 -0.00086 -0.00045 2.52132 R22 2.05422 -0.00013 0.00029 0.00015 0.00043 2.05465 R23 2.05305 0.00052 -0.00057 0.00057 0.00002 2.05307 A1 2.12492 -0.00006 -0.00833 0.00167 -0.00658 2.11834 A2 2.12228 0.00009 0.01040 -0.00236 0.00795 2.13023 A3 1.39845 -0.00001 -0.00908 -0.00657 -0.01567 1.38278 A4 2.03592 -0.00002 -0.00183 0.00073 -0.00139 2.03453 A5 2.08150 -0.00001 0.01732 0.00549 0.02284 2.10433 A6 1.82020 -0.00014 0.01600 0.00587 0.02191 1.84211 A7 1.51695 0.00034 0.00836 0.00283 0.01120 1.52814 A8 2.07521 -0.00025 -0.00129 -0.00158 -0.00276 2.07246 A9 2.19309 -0.00002 -0.00022 0.00000 -0.00007 2.19302 A10 2.01464 0.00027 0.00145 0.00155 0.00292 2.01756 A11 1.83020 -0.00032 0.00953 -0.00406 0.00552 1.83571 A12 1.54496 -0.00003 -0.01241 -0.00600 -0.01843 1.52654 A13 1.90277 -0.00002 0.00506 -0.00252 0.00255 1.90532 A14 1.93544 -0.00045 -0.00136 -0.00244 -0.00357 1.93187 A15 1.96174 0.00031 0.00499 0.00260 0.00732 1.96906 A16 1.61043 0.00038 0.00032 -0.00033 -0.00016 1.61027 A17 1.85065 0.00051 -0.00380 0.00340 -0.00046 1.85019 A18 1.69195 -0.00007 0.00866 0.00643 0.01512 1.70707 A19 2.42647 -0.00032 -0.00540 -0.00480 -0.01043 2.41604 A20 1.18596 0.00050 0.01134 0.00657 0.01782 1.20378 A21 1.99381 -0.00031 -0.00460 -0.00029 -0.00482 1.98899 A22 1.88796 0.00020 -0.00366 -0.00041 -0.00420 1.88376 A23 0.82679 0.00021 -0.00120 0.00218 0.00103 0.82783 A24 2.47580 -0.00019 -0.00909 -0.00210 -0.01157 2.46423 A25 1.51232 0.00009 -0.00945 -0.00337 -0.01289 1.49943 A26 1.69334 0.00028 0.01414 0.00704 0.02134 1.71469 A27 1.70741 0.00036 0.00070 0.00472 0.00540 1.71281 A28 2.36444 0.00026 0.00315 0.00380 0.00669 2.37114 A29 1.91033 -0.00001 -0.00539 0.00080 -0.00477 1.90556 A30 1.92083 -0.00007 0.00414 -0.00174 0.00243 1.92326 A31 1.86369 -0.00011 0.00629 -0.00161 0.00466 1.86836 A32 1.59445 -0.00022 -0.00456 -0.00588 -0.01028 1.58417 A33 2.18555 -0.00037 0.00017 -0.00146 -0.00140 2.18415 A34 2.02987 -0.00028 -0.00075 -0.00196 -0.00264 2.02723 A35 2.18283 -0.00025 -0.00166 0.00143 -0.00016 2.18267 A36 2.07047 0.00052 0.00225 0.00051 0.00278 2.07325 A37 1.42975 0.00012 -0.00601 -0.00308 -0.00924 1.42051 A38 2.13659 -0.00034 0.01344 0.00116 0.01455 2.15114 A39 1.40049 0.00003 -0.00091 -0.00239 -0.00348 1.39701 A40 1.88128 -0.00032 0.01240 0.00218 0.01459 1.89587 A41 1.41921 0.00044 -0.00165 0.00318 0.00162 1.42082 A42 2.12901 -0.00018 -0.00572 0.00032 -0.00530 2.12371 A43 2.10985 0.00060 0.00533 0.00215 0.00743 2.11728 A44 2.04408 -0.00043 0.00059 -0.00241 -0.00195 2.04213 A45 1.68583 -0.00061 -0.00739 -0.00584 -0.01319 1.67264 D1 -0.00050 -0.00013 -0.00106 -0.00424 -0.00534 -0.00584 D2 -3.11739 0.00010 -0.00818 -0.00246 -0.01058 -3.12798 D3 3.12945 0.00013 0.01964 0.00074 0.02045 -3.13328 D4 0.01256 0.00036 0.01252 0.00252 0.01520 0.02776 D5 2.06609 -0.00016 0.01280 -0.00151 0.01135 2.07744 D6 -1.05081 0.00007 0.00568 0.00027 0.00611 -1.04470 D7 0.78418 0.00023 -0.00515 -0.00270 -0.00793 0.77625 D8 2.92967 0.00002 -0.01295 -0.00409 -0.01710 2.91257 D9 2.89564 0.00016 -0.01761 -0.00364 -0.02142 2.87421 D10 -1.24206 -0.00006 -0.02541 -0.00503 -0.03059 -1.27265 D11 -2.59229 0.00013 0.01869 0.01408 0.03281 -2.55948 D12 -0.56109 0.00048 0.01627 0.01532 0.03172 -0.52937 D13 1.60706 0.00022 0.01662 0.01121 0.02790 1.63497 D14 1.97801 0.00007 0.00895 0.00760 0.01657 1.99457 D15 0.57324 0.00036 0.01192 0.01585 0.02778 0.60102 D16 2.60445 0.00070 0.00950 0.01708 0.02669 2.63114 D17 -1.51059 0.00045 0.00985 0.01298 0.02288 -1.48772 D18 -1.13965 0.00030 0.00218 0.00937 0.01154 -1.12811 D19 2.41933 0.00002 0.01668 0.00858 0.02525 2.44458 D20 -1.83265 0.00037 0.01427 0.00981 0.02416 -1.80849 D21 0.33550 0.00012 0.01462 0.00570 0.02034 0.35584 D22 0.70644 -0.00003 0.00694 0.00210 0.00901 0.71545 D23 2.66421 0.00030 -0.01179 -0.00398 -0.01557 2.64864 D24 0.64052 0.00006 -0.01057 -0.00348 -0.01393 0.62659 D25 1.76351 -0.00003 0.00996 0.00375 0.01381 1.77733 D26 -2.45656 0.00000 0.01296 0.00145 0.01470 -2.44186 D27 -0.33575 0.00031 0.01752 0.01351 0.03094 -0.30481 D28 -1.29147 -0.00004 -0.02308 -0.00933 -0.03257 -1.32404 D29 2.85973 0.00004 -0.01034 -0.00986 -0.02022 2.83951 D30 2.67593 -0.00042 -0.01175 -0.00592 -0.01788 2.65805 D31 -1.38872 -0.00012 -0.01263 -0.01137 -0.02413 -1.41284 D32 -1.58231 0.00017 0.00851 0.00738 0.01607 -1.56624 D33 1.55427 -0.00014 0.01121 0.00190 0.01317 1.56744 D34 -1.39030 0.00021 0.02965 0.01399 0.04343 -1.34687 D35 1.74627 -0.00010 0.03235 0.00851 0.04053 1.78681 D36 0.53738 0.00020 -0.00349 0.00724 0.00388 0.54126 D37 -2.60923 -0.00011 -0.00079 0.00176 0.00098 -2.60825 D38 2.58047 0.00002 0.00338 0.00474 0.00812 2.58859 D39 -0.56614 -0.00029 0.00608 -0.00074 0.00522 -0.56092 D40 0.13728 -0.00020 0.01038 0.00819 0.01834 0.15562 D41 -0.18367 -0.00018 0.01363 0.00987 0.02326 -0.16041 D42 -2.01552 0.00018 -0.00049 0.00874 0.00812 -2.00740 D43 1.10186 0.00017 0.00906 0.01137 0.02020 1.12206 D44 -0.99673 -0.00003 0.00326 0.00394 0.00714 -0.98959 D45 -1.31768 -0.00001 0.00651 0.00561 0.01207 -1.30561 D46 3.13366 0.00035 -0.00762 0.00449 -0.00308 3.13058 D47 -0.03214 0.00034 0.00193 0.00711 0.00900 -0.02314 D48 2.13974 -0.00035 0.00589 -0.00167 0.00416 2.14390 D49 1.81879 -0.00033 0.00914 0.00001 0.00908 1.82787 D50 -0.01306 0.00003 -0.00499 -0.00112 -0.00606 -0.01912 D51 3.10433 0.00002 0.00456 0.00151 0.00602 3.11034 D52 0.59483 -0.00014 -0.00084 -0.00367 -0.00450 0.59033 D53 -0.68054 -0.00027 0.00329 -0.00216 0.00121 -0.67933 D54 2.43799 -0.00028 0.01230 0.00037 0.01269 2.45068 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.094957 0.001800 NO RMS Displacement 0.022664 0.001200 NO Predicted change in Energy=-1.646135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653109 0.151724 1.117167 2 6 0 0.407269 0.605003 -0.112526 3 1 0 0.862981 0.831562 1.939781 4 1 0 0.667546 -0.910068 1.348295 5 1 0 0.413753 1.682858 -0.285785 6 6 0 0.090102 -0.245512 -1.314675 7 1 0 0.503678 0.230586 -2.211766 8 1 0 0.581234 -1.224468 -1.237684 9 6 0 -1.442337 -0.428065 -1.539067 10 6 0 -2.089586 -1.404405 -0.586264 11 1 0 -1.594056 -0.775165 -2.569357 12 1 0 -1.921094 0.554302 -1.457192 13 1 0 -2.112903 -2.446885 -0.908093 14 6 0 -2.614324 -1.085761 0.598332 15 1 0 -3.077075 -1.833627 1.237647 16 1 0 -2.587524 -0.065877 0.971784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333434 0.000000 3 H 1.087621 2.114466 0.000000 4 H 1.086752 2.120657 1.849682 0.000000 5 H 2.090440 1.091710 2.424800 3.075369 0.000000 6 C 2.527574 1.506364 3.514102 2.804726 2.209519 7 H 3.333219 2.134547 4.210180 3.741922 2.413832 8 H 2.728441 2.154811 3.795118 2.606451 3.063773 9 C 3.432583 2.554073 4.359304 3.608434 3.077626 10 C 3.584075 3.239820 4.483090 3.404213 3.985999 11 H 4.415805 3.456325 5.380607 4.525599 3.909971 12 H 3.662775 2.689233 4.400838 4.088545 2.845584 13 H 4.301775 4.037105 5.264455 3.896664 4.881192 14 C 3.532234 3.534689 4.191331 3.371050 4.197161 15 H 4.227340 4.462123 4.808353 3.858418 5.183858 16 H 3.251183 3.254934 3.694374 3.383770 3.694214 6 7 8 9 10 6 C 0.000000 7 H 1.096580 0.000000 8 H 1.097950 1.752722 0.000000 9 C 1.559502 2.161786 2.195434 0.000000 10 C 2.573840 3.469938 2.754996 1.509968 0.000000 11 H 2.165906 2.353698 2.589810 1.097723 2.138726 12 H 2.169084 2.560019 3.077963 1.095881 2.150218 13 H 3.140793 3.964204 2.976795 2.218879 1.091276 14 C 3.417533 4.399018 3.688060 2.524795 1.334223 15 H 4.366631 5.383421 4.458874 3.515411 2.118022 16 H 3.525598 4.447293 4.033002 2.783344 2.113555 11 12 13 14 15 11 H 0.000000 12 H 1.763901 0.000000 13 H 2.413224 3.057028 0.000000 14 C 3.342405 2.719476 2.091267 0.000000 15 H 4.220541 3.781620 2.431032 1.087274 0.000000 16 H 3.745630 2.593969 3.070570 1.086438 1.853451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.773154 1.159355 0.228691 2 6 0 1.577394 -0.047624 -0.303216 3 1 0 2.401318 1.899277 -0.262069 4 1 0 1.327636 1.451339 1.175944 5 1 0 2.057678 -0.286476 -1.254063 6 6 0 0.716857 -1.136279 0.282821 7 1 0 1.158211 -2.111479 0.044748 8 1 0 0.700984 -1.070523 1.378685 9 6 0 -0.738118 -1.125158 -0.278399 10 6 0 -1.607166 -0.030171 0.292356 11 1 0 -1.193261 -2.099200 -0.056855 12 1 0 -0.684992 -1.036023 -1.369357 13 1 0 -2.163203 -0.280010 1.197501 14 6 0 -1.730330 1.195757 -0.219585 15 1 0 -2.381417 1.940337 0.231915 16 1 0 -1.173693 1.497475 -1.102459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9570979 2.6675557 1.9302889 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0662109182 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758538. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607452722 A.U. after 11 cycles Convg = 0.6814D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001972338 0.000896965 0.000719182 2 6 0.001480536 -0.000471949 -0.001023525 3 1 -0.000417782 -0.000439042 0.000152130 4 1 -0.000060438 -0.000444601 -0.000236137 5 1 -0.001509958 -0.000098172 0.000486596 6 6 0.000820665 -0.000292558 -0.000357211 7 1 0.000530121 0.000818115 -0.000582733 8 1 -0.002211750 -0.000342578 0.001341711 9 6 0.001469445 -0.002214567 0.000395588 10 6 -0.000488155 0.001394476 -0.000959732 11 1 -0.000771618 0.000547077 0.000125930 12 1 -0.000645529 0.000386533 -0.000130626 13 1 0.000749048 0.000135396 -0.000027620 14 6 0.000131297 -0.000611370 -0.000716083 15 1 0.000905770 0.000207227 0.000622010 16 1 -0.001953990 0.000529049 0.000190520 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214567 RMS 0.000907381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000938236 RMS 0.000291840 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 DE= -3.11D-04 DEPred=-1.65D-04 R= 1.89D+00 SS= 1.41D+00 RLast= 2.93D-01 DXNew= 4.7955D+00 8.7971D-01 Trust test= 1.89D+00 RLast= 2.93D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00162 0.01269 0.02504 0.02870 0.02963 Eigenvalues --- 0.03435 0.03541 0.03976 0.04343 0.04872 Eigenvalues --- 0.05346 0.05810 0.06227 0.06927 0.07311 Eigenvalues --- 0.07740 0.08471 0.08576 0.09649 0.09830 Eigenvalues --- 0.10683 0.11162 0.11804 0.12298 0.13856 Eigenvalues --- 0.14270 0.14880 0.16555 0.25497 0.29623 Eigenvalues --- 0.32602 0.33552 0.34660 0.36521 0.36693 Eigenvalues --- 0.36923 0.36960 0.37162 0.40322 0.41176 Eigenvalues --- 0.44639 0.47536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.37096229D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.84835 -2.75865 0.81030 0.31679 -0.21680 Iteration 1 RMS(Cart)= 0.02804102 RMS(Int)= 0.00050253 Iteration 2 RMS(Cart)= 0.00038037 RMS(Int)= 0.00026673 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00026673 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51982 0.00049 -0.00246 0.00440 0.00176 2.52159 R2 2.05531 -0.00024 -0.00064 0.00033 -0.00031 2.05500 R3 2.05366 0.00021 -0.00054 0.00081 0.00001 2.05368 R4 6.67496 0.00010 0.12052 0.01528 0.13563 6.81059 R5 6.14385 0.00077 0.14416 0.03260 0.17711 6.32095 R6 2.06303 -0.00018 -0.00143 0.00071 -0.00072 2.06232 R7 2.84662 -0.00004 -0.00241 0.00021 -0.00194 2.84468 R8 6.15093 0.00023 0.10168 0.01339 0.11496 6.26590 R9 6.37036 0.00010 0.15539 0.02409 0.17938 6.54974 R10 2.07224 0.00066 0.00020 0.00021 0.00053 2.07277 R11 2.07482 -0.00017 -0.00307 0.00056 -0.00206 2.07277 R12 2.94703 -0.00002 -0.00303 -0.00249 -0.00591 2.94112 R13 4.09897 0.00035 0.00425 0.00446 0.00875 4.10772 R14 4.08518 0.00047 -0.00404 0.00249 -0.00153 4.08365 R15 4.14877 -0.00048 -0.02012 -0.00440 -0.02458 4.12419 R16 5.20619 -0.00094 -0.06224 -0.01781 -0.07997 5.12622 R17 2.85343 -0.00080 0.00494 -0.00144 0.00355 2.85697 R18 2.07440 -0.00018 -0.00150 0.00076 -0.00074 2.07365 R19 2.07092 0.00035 -0.00177 0.00085 -0.00070 2.07021 R20 2.06221 -0.00014 -0.00210 0.00098 -0.00112 2.06109 R21 2.52132 -0.00005 -0.00089 0.00022 -0.00078 2.52054 R22 2.05465 -0.00016 -0.00010 0.00023 0.00012 2.05477 R23 2.05307 0.00038 0.00124 -0.00057 0.00060 2.05367 A1 2.11834 0.00037 -0.00140 0.00142 0.00023 2.11857 A2 2.13023 -0.00056 0.00186 -0.00049 0.00131 2.13154 A3 1.38278 -0.00026 -0.01774 -0.00649 -0.02430 1.35848 A4 2.03453 0.00019 -0.00088 -0.00088 -0.00197 2.03256 A5 2.10433 -0.00025 0.02228 -0.00185 0.02050 2.12483 A6 1.84211 -0.00028 0.02282 -0.00124 0.02159 1.86370 A7 1.52814 0.00013 0.01223 0.00447 0.01681 1.54496 A8 2.07246 -0.00009 -0.00396 0.00306 -0.00118 2.07128 A9 2.19302 0.00003 -0.00199 0.00039 -0.00127 2.19175 A10 2.01756 0.00005 0.00616 -0.00351 0.00236 2.01992 A11 1.83571 -0.00051 -0.00340 -0.00939 -0.01289 1.82283 A12 1.52654 0.00004 -0.01995 -0.00219 -0.02213 1.50440 A13 1.90532 -0.00012 0.00100 0.00094 0.00191 1.90723 A14 1.93187 -0.00017 -0.00769 0.00023 -0.00697 1.92490 A15 1.96906 0.00008 0.00821 -0.00007 0.00765 1.97671 A16 1.61027 0.00008 -0.00011 -0.00082 -0.00121 1.60907 A17 1.85019 0.00048 0.01091 -0.00240 0.00844 1.85862 A18 1.70707 -0.00008 0.01511 0.00687 0.02220 1.72927 A19 2.41604 -0.00024 -0.01693 -0.00362 -0.02134 2.39470 A20 1.20378 0.00016 0.02539 0.00372 0.02899 1.23277 A21 1.98899 0.00009 -0.00385 -0.00336 -0.00716 1.98182 A22 1.88376 0.00026 -0.00273 0.00146 -0.00143 1.88233 A23 0.82783 0.00027 0.00560 -0.00040 0.00535 0.83317 A24 2.46423 0.00024 -0.01107 -0.00564 -0.01716 2.44707 A25 1.49943 0.00015 -0.01291 -0.00040 -0.01313 1.48630 A26 1.71469 -0.00005 0.02026 0.00774 0.02819 1.74287 A27 1.71281 0.00042 0.01221 0.00336 0.01583 1.72864 A28 2.37114 0.00012 0.00599 0.00471 0.00991 2.38105 A29 1.90556 0.00005 -0.00303 0.00073 -0.00234 1.90322 A30 1.92326 -0.00017 0.00237 -0.00080 0.00168 1.92494 A31 1.86836 -0.00033 0.00146 -0.00222 -0.00075 1.86761 A32 1.58417 -0.00029 -0.01532 -0.00561 -0.02062 1.56356 A33 2.18415 -0.00009 -0.00605 -0.00053 -0.00705 2.17710 A34 2.02723 -0.00029 -0.00600 0.00102 -0.00497 2.02226 A35 2.18267 0.00012 0.00138 0.00164 0.00300 2.18568 A36 2.07325 0.00018 0.00489 -0.00270 0.00172 2.07497 A37 1.42051 0.00006 -0.00933 -0.00077 -0.01041 1.41010 A38 2.15114 -0.00042 0.00922 -0.00456 0.00461 2.15574 A39 1.39701 -0.00010 -0.00558 -0.00012 -0.00616 1.39084 A40 1.89587 -0.00035 0.01135 -0.00441 0.00677 1.90264 A41 1.42082 0.00044 0.00636 0.00850 0.01517 1.43600 A42 2.12371 0.00007 -0.00290 0.00060 -0.00203 2.12168 A43 2.11728 0.00024 0.00772 0.00025 0.00760 2.12487 A44 2.04213 -0.00031 -0.00477 -0.00081 -0.00551 2.03662 A45 1.67264 -0.00045 -0.01581 -0.00720 -0.02306 1.64959 D1 -0.00584 0.00002 -0.01246 -0.00134 -0.01376 -0.01959 D2 -3.12798 0.00031 -0.01118 0.00251 -0.00867 -3.13664 D3 -3.13328 -0.00029 0.01358 -0.00614 0.00747 -3.12582 D4 0.02776 0.00000 0.01485 -0.00229 0.01256 0.04032 D5 2.07744 -0.00039 0.00318 -0.00718 -0.00385 2.07359 D6 -1.04470 -0.00010 0.00445 -0.00333 0.00124 -1.04346 D7 0.77625 0.00000 -0.00757 -0.00117 -0.00880 0.76745 D8 2.91257 0.00003 -0.01524 -0.00204 -0.01729 2.89528 D9 2.87421 0.00025 -0.01666 -0.00346 -0.02032 2.85390 D10 -1.27265 0.00028 -0.02433 -0.00432 -0.02881 -1.30146 D11 -2.55948 0.00004 0.03716 0.01580 0.05286 -2.50662 D12 -0.52937 0.00045 0.04663 0.01358 0.06021 -0.46915 D13 1.63497 0.00006 0.03251 0.01121 0.04370 1.67866 D14 1.99457 0.00011 0.02105 0.00870 0.02950 2.02407 D15 0.60102 0.00032 0.03835 0.01947 0.05786 0.65888 D16 2.63114 0.00073 0.04783 0.01725 0.06521 2.69634 D17 -1.48772 0.00034 0.03371 0.01489 0.04869 -1.43903 D18 -1.12811 0.00039 0.02224 0.01237 0.03449 -1.09362 D19 2.44458 -0.00022 0.02551 0.00766 0.03301 2.47759 D20 -1.80849 0.00019 0.03498 0.00544 0.04036 -1.76813 D21 0.35584 -0.00020 0.02086 0.00307 0.02384 0.37969 D22 0.71545 -0.00015 0.00939 0.00056 0.00964 0.72510 D23 2.64864 0.00003 -0.01266 -0.00146 -0.01411 2.63452 D24 0.62659 0.00001 -0.01309 0.00358 -0.00981 0.61679 D25 1.77733 -0.00004 0.01248 -0.00029 0.01263 1.78995 D26 -2.44186 0.00001 0.01612 -0.00044 0.01610 -2.42576 D27 -0.30481 0.00032 0.04281 0.00474 0.04670 -0.25811 D28 -1.32404 0.00017 -0.03362 -0.00477 -0.03887 -1.36291 D29 2.83951 -0.00013 -0.02557 -0.00456 -0.03028 2.80924 D30 2.65805 -0.00021 -0.02343 0.00202 -0.02228 2.63577 D31 -1.41284 -0.00028 -0.03421 -0.00687 -0.04153 -1.45437 D32 -1.56624 0.00008 0.02065 0.00784 0.02872 -1.53752 D33 1.56744 -0.00013 0.00929 0.00147 0.01097 1.57841 D34 -1.34687 -0.00001 0.04744 0.01204 0.05927 -1.28761 D35 1.78681 -0.00022 0.03608 0.00567 0.04152 1.82832 D36 0.54126 0.00051 0.01264 0.00799 0.02049 0.56174 D37 -2.60825 0.00030 0.00128 0.00163 0.00274 -2.60551 D38 2.58859 0.00004 0.01396 0.00527 0.01917 2.60776 D39 -0.56092 -0.00018 0.00260 -0.00110 0.00142 -0.55950 D40 0.15562 0.00003 0.02231 0.00467 0.02663 0.18225 D41 -0.16041 0.00001 0.02788 0.00524 0.03254 -0.12786 D42 -2.00740 0.00048 0.01797 0.01049 0.02821 -1.97920 D43 1.12206 0.00039 0.02901 0.01548 0.04416 1.16622 D44 -0.98959 -0.00010 0.00967 -0.00060 0.00915 -0.98044 D45 -1.30561 -0.00012 0.01524 -0.00004 0.01506 -1.29055 D46 3.13058 0.00035 0.00533 0.00521 0.01072 3.14130 D47 -0.02314 0.00026 0.01637 0.01020 0.02668 0.00354 D48 2.14390 -0.00032 -0.00182 -0.00711 -0.00912 2.13478 D49 1.82787 -0.00034 0.00375 -0.00654 -0.00321 1.82466 D50 -0.01912 0.00014 -0.00616 -0.00129 -0.00755 -0.02667 D51 3.11034 0.00005 0.00488 0.00370 0.00841 3.11875 D52 0.59033 -0.00008 -0.00851 -0.00231 -0.01062 0.57970 D53 -0.67933 -0.00018 -0.00329 -0.00789 -0.01093 -0.69026 D54 2.45068 -0.00026 0.00736 -0.00312 0.00430 2.45498 Item Value Threshold Converged? Maximum Force 0.000938 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.125120 0.001800 NO RMS Displacement 0.028080 0.001200 NO Predicted change in Energy=-1.239799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690559 0.170776 1.116416 2 6 0 0.414072 0.610654 -0.112646 3 1 0 0.917084 0.859588 1.926842 4 1 0 0.733757 -0.888583 1.355036 5 1 0 0.399928 1.686917 -0.292813 6 6 0 0.082728 -0.254992 -1.298780 7 1 0 0.517998 0.187723 -2.203019 8 1 0 0.539789 -1.245703 -1.186123 9 6 0 -1.447334 -0.413673 -1.535482 10 6 0 -2.104021 -1.402718 -0.599411 11 1 0 -1.594740 -0.747776 -2.570268 12 1 0 -1.923519 0.568780 -1.445081 13 1 0 -2.107871 -2.441666 -0.931318 14 6 0 -2.638825 -1.102708 0.585086 15 1 0 -3.097595 -1.863811 1.211633 16 1 0 -2.641235 -0.086604 0.970524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334365 0.000000 3 H 1.087458 2.115301 0.000000 4 H 1.086760 2.122262 1.848424 0.000000 5 H 2.090233 1.091331 2.424622 3.075718 0.000000 6 C 2.526640 1.505339 3.513271 2.804998 2.209886 7 H 3.323961 2.135259 4.203144 3.723538 2.431133 8 H 2.707551 2.148073 3.776924 2.573450 3.068847 9 C 3.456116 2.557057 4.381707 3.652094 3.060896 10 C 3.637256 3.260583 4.541703 3.483846 3.988685 11 H 4.433731 3.452617 5.396005 4.566150 3.885000 12 H 3.681451 2.690998 4.418536 4.126218 2.824244 13 H 4.341576 4.043152 5.312035 3.964131 4.872570 14 C 3.604008 3.569681 4.277313 3.465975 4.217432 15 H 4.301014 4.495386 4.903680 3.956120 5.206120 16 H 3.344904 3.315770 3.804137 3.490213 3.740330 6 7 8 9 10 6 C 0.000000 7 H 1.096862 0.000000 8 H 1.096862 1.757630 0.000000 9 C 1.556373 2.160975 2.182426 0.000000 10 C 2.566761 3.460642 2.712677 1.511845 0.000000 11 H 2.161808 2.339592 2.592296 1.097330 2.138362 12 H 2.173713 2.584701 3.070390 1.095509 2.152799 13 H 3.116937 3.927607 2.916395 2.216772 1.090683 14 C 3.416785 4.405028 3.641596 2.528089 1.333813 15 H 4.359463 5.379698 4.400210 3.517514 2.116525 16 H 3.549376 4.486356 4.014169 2.795075 2.117889 11 12 13 14 15 11 H 0.000000 12 H 1.762799 0.000000 13 H 2.412203 3.059530 0.000000 14 C 3.342506 2.725274 2.091459 0.000000 15 H 4.219820 3.788679 2.430166 1.087340 0.000000 16 H 3.750934 2.603804 3.073727 1.086754 1.850638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.824866 1.138541 0.221051 2 6 0 1.584531 -0.062515 -0.308321 3 1 0 2.474159 1.856321 -0.274705 4 1 0 1.412364 1.440502 1.180066 5 1 0 2.039798 -0.312352 -1.268173 6 6 0 0.700242 -1.122916 0.291369 7 1 0 1.134993 -2.110595 0.094934 8 1 0 0.659325 -1.012020 1.381843 9 6 0 -0.745380 -1.115853 -0.285192 10 6 0 -1.620260 -0.025859 0.291156 11 1 0 -1.198827 -2.091259 -0.068162 12 1 0 -0.691461 -1.023040 -1.375430 13 1 0 -2.158400 -0.280940 1.204900 14 6 0 -1.752347 1.201914 -0.213010 15 1 0 -2.400478 1.941209 0.251400 16 1 0 -1.221391 1.512306 -1.108988 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0122034 2.6045816 1.9078278 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6467054424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758531. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607821103 A.U. after 11 cycles Convg = 0.7457D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002869285 0.001254886 -0.000446162 2 6 0.000385205 -0.000932381 0.000546189 3 1 -0.000802032 -0.000276140 0.000283668 4 1 -0.000643150 -0.000590392 -0.000336880 5 1 -0.001373825 0.000132130 0.000217912 6 6 0.001372733 -0.000489381 -0.000004282 7 1 0.000851849 0.000613226 -0.000374863 8 1 -0.000770294 -0.000464569 0.000448935 9 6 -0.000729032 -0.002889354 0.000835793 10 6 0.001075088 0.002748454 -0.001138666 11 1 -0.000961387 0.000486580 -0.000144220 12 1 -0.000470021 0.000769990 0.000052527 13 1 0.000509213 -0.000310572 0.000097357 14 6 -0.001151370 -0.000632155 -0.000406818 15 1 0.000875656 0.000097293 0.000577079 16 1 -0.001037918 0.000482384 -0.000207572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889354 RMS 0.000974989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001671633 RMS 0.000312348 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -3.68D-04 DEPred=-1.24D-04 R= 2.97D+00 SS= 1.41D+00 RLast= 3.96D-01 DXNew= 4.7955D+00 1.1867D+00 Trust test= 2.97D+00 RLast= 3.96D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00125 0.00844 0.02454 0.02773 0.02926 Eigenvalues --- 0.03301 0.03471 0.03972 0.04361 0.04886 Eigenvalues --- 0.05111 0.06008 0.06264 0.07006 0.07309 Eigenvalues --- 0.07670 0.08210 0.08624 0.09444 0.09772 Eigenvalues --- 0.10672 0.11103 0.11752 0.12301 0.13862 Eigenvalues --- 0.14214 0.14527 0.16143 0.25478 0.28844 Eigenvalues --- 0.31231 0.33606 0.34399 0.36523 0.36572 Eigenvalues --- 0.36916 0.36964 0.37116 0.40678 0.41034 Eigenvalues --- 0.45054 0.47296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.62765186D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.48615 -1.87327 -0.49186 1.27498 -0.39600 Iteration 1 RMS(Cart)= 0.02913788 RMS(Int)= 0.00062123 Iteration 2 RMS(Cart)= 0.00051403 RMS(Int)= 0.00027224 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00027224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52159 -0.00038 0.00146 -0.00308 -0.00174 2.51984 R2 2.05500 -0.00013 -0.00109 0.00005 -0.00104 2.05396 R3 2.05368 0.00038 0.00115 0.00018 0.00117 2.05485 R4 6.81059 0.00019 0.12152 0.01500 0.13627 6.94685 R5 6.32095 0.00058 0.16854 0.03240 0.20118 6.52214 R6 2.06232 0.00011 0.00021 -0.00029 -0.00008 2.06223 R7 2.84468 0.00016 -0.00166 0.00025 -0.00123 2.84344 R8 6.26590 -0.00018 0.09916 0.00833 0.10747 6.37337 R9 6.54974 -0.00012 0.15282 0.02070 0.17355 6.72329 R10 2.07277 0.00035 0.00500 -0.00145 0.00363 2.07639 R11 2.07277 -0.00010 0.00054 -0.00177 -0.00088 2.07188 R12 2.94112 0.00042 -0.00442 0.00462 -0.00009 2.94103 R13 4.10772 0.00053 0.01320 0.00390 0.01727 4.12499 R14 4.08365 0.00079 0.00958 0.00341 0.01304 4.09669 R15 4.12419 0.00006 -0.02520 0.00138 -0.02393 4.10026 R16 5.12622 -0.00049 -0.08154 -0.01453 -0.09613 5.03008 R17 2.85697 -0.00167 -0.00547 -0.00068 -0.00611 2.85086 R18 2.07365 0.00012 -0.00046 0.00042 -0.00004 2.07362 R19 2.07021 0.00046 0.00430 -0.00156 0.00285 2.07306 R20 2.06109 0.00026 0.00019 0.00023 0.00042 2.06151 R21 2.52054 0.00016 -0.00124 0.00072 -0.00060 2.51994 R22 2.05477 -0.00011 -0.00004 -0.00043 -0.00047 2.05430 R23 2.05367 0.00015 0.00110 0.00008 0.00106 2.05473 A1 2.11857 0.00038 0.00833 -0.00130 0.00704 2.12561 A2 2.13154 -0.00065 -0.00801 0.00070 -0.00710 2.12444 A3 1.35848 -0.00025 -0.02540 -0.00649 -0.03208 1.32640 A4 2.03256 0.00030 -0.00104 0.00094 0.00017 2.03273 A5 2.12483 -0.00050 0.01243 -0.00548 0.00717 2.13200 A6 1.86370 -0.00047 0.01522 -0.00477 0.01065 1.87435 A7 1.54496 -0.00003 0.01368 0.00347 0.01706 1.56201 A8 2.07128 0.00005 0.00034 0.00147 0.00177 2.07304 A9 2.19175 0.00006 -0.00057 -0.00095 -0.00122 2.19053 A10 2.01992 -0.00011 0.00028 -0.00053 -0.00084 2.01908 A11 1.82283 -0.00057 -0.02487 -0.01135 -0.03663 1.78620 A12 1.50440 0.00008 -0.01852 -0.00102 -0.01950 1.48490 A13 1.90723 -0.00011 -0.00222 0.00221 0.00011 1.90735 A14 1.92490 0.00016 -0.00647 0.00205 -0.00440 1.92050 A15 1.97671 -0.00014 0.00487 -0.00182 0.00253 1.97924 A16 1.60907 -0.00016 -0.00298 -0.00288 -0.00607 1.60300 A17 1.85862 0.00015 0.01361 -0.00178 0.01180 1.87043 A18 1.72927 -0.00001 0.02280 0.00427 0.02730 1.75657 A19 2.39470 -0.00009 -0.02398 -0.00273 -0.02741 2.36729 A20 1.23277 -0.00016 0.02811 0.00350 0.03141 1.26418 A21 1.98182 0.00016 -0.00524 -0.00600 -0.01129 1.97053 A22 1.88233 0.00028 0.00085 0.00365 0.00431 1.88665 A23 0.83317 0.00001 0.00750 -0.00179 0.00571 0.83889 A24 2.44707 0.00019 -0.01502 -0.00815 -0.02325 2.42382 A25 1.48630 0.00029 -0.00957 0.00258 -0.00665 1.47965 A26 1.74287 -0.00020 0.02531 0.00462 0.03009 1.77297 A27 1.72864 0.00033 0.02022 0.00470 0.02528 1.75392 A28 2.38105 -0.00012 0.01010 -0.00046 0.00879 2.38983 A29 1.90322 0.00003 0.00256 -0.00012 0.00262 1.90584 A30 1.92494 -0.00009 -0.00167 0.00178 0.00013 1.92508 A31 1.86761 -0.00027 -0.00684 0.00036 -0.00643 1.86118 A32 1.56356 -0.00027 -0.02313 -0.00653 -0.02973 1.53382 A33 2.17710 0.00014 -0.00784 0.00109 -0.00735 2.16975 A34 2.02226 -0.00016 -0.00520 0.00131 -0.00381 2.01845 A35 2.18568 0.00025 0.00599 -0.00062 0.00516 2.19084 A36 2.07497 -0.00008 -0.00092 -0.00075 -0.00224 2.07273 A37 1.41010 -0.00014 -0.00958 -0.00274 -0.01253 1.39757 A38 2.15574 -0.00028 -0.00449 -0.00632 -0.01076 2.14498 A39 1.39084 -0.00029 -0.00794 -0.00282 -0.01097 1.37987 A40 1.90264 -0.00023 -0.00067 -0.00622 -0.00703 1.89562 A41 1.43600 0.00034 0.02064 0.00890 0.02967 1.46566 A42 2.12168 0.00017 0.00302 -0.00109 0.00189 2.12357 A43 2.12487 -0.00007 0.00438 -0.00074 0.00340 2.12827 A44 2.03662 -0.00009 -0.00752 0.00182 -0.00539 2.03123 A45 1.64959 -0.00021 -0.02354 -0.00560 -0.02932 1.62027 D1 -0.01959 0.00026 -0.01639 0.00264 -0.01356 -0.03315 D2 -3.13664 0.00040 -0.00485 0.00332 -0.00136 -3.13801 D3 -3.12582 -0.00047 -0.00809 -0.00937 -0.01741 3.13996 D4 0.04032 -0.00033 0.00346 -0.00869 -0.00522 0.03510 D5 2.07359 -0.00044 -0.01550 -0.00770 -0.02300 2.05059 D6 -1.04346 -0.00030 -0.00395 -0.00703 -0.01080 -1.05426 D7 0.76745 -0.00005 -0.00792 0.00353 -0.00447 0.76298 D8 2.89528 0.00000 -0.01178 -0.00106 -0.01273 2.88255 D9 2.85390 0.00020 -0.01193 -0.00239 -0.01432 2.83958 D10 -1.30146 0.00024 -0.01579 -0.00698 -0.02258 -1.32403 D11 -2.50662 0.00014 0.05484 0.01524 0.07000 -2.43662 D12 -0.46915 0.00035 0.06633 0.01556 0.08183 -0.38732 D13 1.67866 0.00015 0.04430 0.01450 0.05885 1.73751 D14 2.02407 0.00022 0.03180 0.01150 0.04313 2.06720 D15 0.65888 0.00027 0.06595 0.01587 0.08183 0.74071 D16 2.69634 0.00048 0.07743 0.01620 0.09366 2.79000 D17 -1.43903 0.00028 0.05541 0.01514 0.07068 -1.36835 D18 -1.09362 0.00036 0.04291 0.01214 0.05496 -1.03866 D19 2.47759 -0.00033 0.02927 0.00274 0.03184 2.50943 D20 -1.76813 -0.00012 0.04076 0.00307 0.04367 -1.72445 D21 0.37969 -0.00032 0.01873 0.00201 0.02069 0.40037 D22 0.72510 -0.00024 0.00623 -0.00099 0.00497 0.73007 D23 2.63452 -0.00009 -0.01005 0.00389 -0.00565 2.62887 D24 0.61679 0.00003 -0.00404 0.00526 0.00070 0.61749 D25 1.78995 -0.00004 0.00809 -0.00146 0.00689 1.79685 D26 -2.42576 0.00001 0.01001 0.00124 0.01151 -2.41424 D27 -0.25811 0.00010 0.04640 0.00340 0.04863 -0.20948 D28 -1.36291 0.00018 -0.03194 -0.00498 -0.03721 -1.40012 D29 2.80924 -0.00016 -0.03270 -0.00358 -0.03633 2.77291 D30 2.63577 0.00014 -0.01807 0.00439 -0.01446 2.62131 D31 -1.45437 -0.00013 -0.04325 -0.00161 -0.04513 -1.49950 D32 -1.53752 0.00007 0.03080 0.00913 0.04029 -1.49723 D33 1.57841 0.00006 0.00670 0.00599 0.01299 1.59140 D34 -1.28761 -0.00012 0.05270 0.01124 0.06381 -1.22380 D35 1.82832 -0.00013 0.02861 0.00809 0.03651 1.86483 D36 0.56174 0.00055 0.03062 0.00978 0.04023 0.60198 D37 -2.60551 0.00054 0.00653 0.00663 0.01293 -2.59258 D38 2.60776 0.00019 0.02283 0.01117 0.03406 2.64182 D39 -0.55950 0.00018 -0.00126 0.00803 0.00676 -0.55274 D40 0.18225 0.00022 0.02665 0.00146 0.02796 0.21021 D41 -0.12786 0.00016 0.03183 0.00201 0.03351 -0.09436 D42 -1.97920 0.00060 0.03734 0.01096 0.04824 -1.93096 D43 1.16622 0.00041 0.05015 0.01127 0.06120 1.22743 D44 -0.98044 -0.00013 0.00851 -0.00491 0.00382 -0.97662 D45 -1.29055 -0.00019 0.01370 -0.00435 0.00936 -1.28119 D46 3.14130 0.00025 0.01921 0.00460 0.02409 -3.11779 D47 0.00354 0.00006 0.03201 0.00491 0.03706 0.04060 D48 2.13478 -0.00014 -0.01615 -0.00811 -0.02427 2.11050 D49 1.82466 -0.00020 -0.01096 -0.00755 -0.01873 1.80594 D50 -0.02667 0.00024 -0.00545 0.00139 -0.00400 -0.03067 D51 3.11875 0.00005 0.00736 0.00171 0.00897 3.12772 D52 0.57970 -0.00022 -0.01313 -0.00391 -0.01657 0.56313 D53 -0.69026 -0.00013 -0.01628 -0.00684 -0.02249 -0.71276 D54 2.45498 -0.00031 -0.00397 -0.00654 -0.01019 2.44479 Item Value Threshold Converged? Maximum Force 0.001672 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.128758 0.001800 NO RMS Displacement 0.029246 0.001200 NO Predicted change in Energy=-1.616236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734082 0.187079 1.112564 2 6 0 0.417086 0.613077 -0.110592 3 1 0 0.966389 0.879346 1.917653 4 1 0 0.801892 -0.872023 1.349419 5 1 0 0.361115 1.687266 -0.294680 6 6 0 0.077554 -0.267930 -1.282183 7 1 0 0.540969 0.141553 -2.190417 8 1 0 0.493333 -1.271069 -1.130791 9 6 0 -1.452689 -0.399953 -1.533319 10 6 0 -2.114791 -1.395927 -0.613773 11 1 0 -1.601392 -0.715216 -2.573793 12 1 0 -1.926385 0.584383 -1.432613 13 1 0 -2.089801 -2.434661 -0.946160 14 6 0 -2.660969 -1.113942 0.569605 15 1 0 -3.103716 -1.886965 1.192643 16 1 0 -2.701904 -0.098816 0.957034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333444 0.000000 3 H 1.086907 2.118115 0.000000 4 H 1.087380 2.117836 1.848578 0.000000 5 H 2.090455 1.091286 2.431771 3.073647 0.000000 6 C 2.524456 1.504686 3.513576 2.795518 2.208701 7 H 3.308935 2.136201 4.195422 3.691322 2.452631 8 H 2.686410 2.143974 3.760462 2.530986 3.077062 9 C 3.482423 2.558601 4.404287 3.690008 3.029950 10 C 3.688120 3.271038 4.591149 3.554664 3.967116 11 H 4.456209 3.450503 5.413798 4.603472 3.849378 12 H 3.703223 2.690803 4.436149 4.159846 2.782786 13 H 4.368774 4.033778 5.340820 4.009166 4.839597 14 C 3.676117 3.594396 4.352948 3.557814 4.210314 15 H 4.363115 4.510508 4.974321 4.038374 5.195413 16 H 3.451366 3.372643 3.916115 3.609488 3.760182 6 7 8 9 10 6 C 0.000000 7 H 1.098780 0.000000 8 H 1.096394 1.766515 0.000000 9 C 1.556323 2.167874 2.169763 0.000000 10 C 2.554511 3.450030 2.661805 1.508610 0.000000 11 H 2.164990 2.338961 2.603670 1.097310 2.137433 12 H 2.182851 2.618817 3.064121 1.097018 2.151191 13 H 3.083029 3.886644 2.839123 2.211494 1.090906 14 C 3.412384 4.409806 3.586873 2.528242 1.333495 15 H 4.343561 5.370634 4.326250 3.516812 2.117129 16 H 3.573245 4.525534 3.992835 2.802335 2.120055 11 12 13 14 15 11 H 0.000000 12 H 1.759792 0.000000 13 H 2.417483 3.062348 0.000000 14 C 3.341052 2.726316 2.089994 0.000000 15 H 4.220902 3.792841 2.429501 1.087091 0.000000 16 H 3.749375 2.603576 3.074572 1.087317 1.847821 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.880901 1.111303 0.213989 2 6 0 1.585340 -0.075741 -0.316712 3 1 0 2.539850 1.814895 -0.288117 4 1 0 1.498173 1.414469 1.185588 5 1 0 1.994485 -0.329956 -1.295936 6 6 0 0.682801 -1.109018 0.301220 7 1 0 1.115612 -2.107237 0.147758 8 1 0 0.614339 -0.948893 1.383695 9 6 0 -0.756522 -1.106007 -0.290797 10 6 0 -1.628316 -0.020828 0.290810 11 1 0 -1.211564 -2.083187 -0.085506 12 1 0 -0.703214 -1.007377 -1.382071 13 1 0 -2.138387 -0.273000 1.221569 14 6 0 -1.769890 1.208693 -0.205621 15 1 0 -2.400265 1.950509 0.278223 16 1 0 -1.274906 1.519364 -1.122535 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0730386 2.5494658 1.8910035 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3837953292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758531. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608155144 A.U. after 12 cycles Convg = 0.3978D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002618030 -0.000343975 -0.000087702 2 6 -0.001223442 -0.000189526 0.000060778 3 1 -0.000912411 0.000148930 0.000310762 4 1 -0.000175079 -0.000283404 -0.000061059 5 1 -0.000559040 0.000244097 -0.000046633 6 6 0.000848716 -0.000493935 -0.000062720 7 1 0.000369547 -0.000294087 0.000468129 8 1 0.001021165 -0.000114182 -0.000476825 9 6 -0.002182829 -0.000197694 -0.000263631 10 6 0.001668373 0.000995289 0.000150619 11 1 -0.000583703 0.000043416 -0.000150703 12 1 0.000497828 0.000369784 0.000325991 13 1 0.000355436 -0.000345251 0.000133507 14 6 -0.002190392 0.000353687 -0.000225833 15 1 0.000569582 -0.000197389 0.000271571 16 1 -0.000121782 0.000304239 -0.000346251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618030 RMS 0.000764829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000681640 RMS 0.000239351 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -3.34D-04 DEPred=-1.62D-04 R= 2.07D+00 SS= 1.41D+00 RLast= 4.45D-01 DXNew= 4.7955D+00 1.3356D+00 Trust test= 2.07D+00 RLast= 4.45D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00112 0.00689 0.02273 0.02716 0.02941 Eigenvalues --- 0.03212 0.03504 0.03958 0.04420 0.04789 Eigenvalues --- 0.04949 0.06083 0.06348 0.06923 0.07341 Eigenvalues --- 0.07555 0.08041 0.08510 0.09514 0.09740 Eigenvalues --- 0.10326 0.11163 0.11537 0.12258 0.13632 Eigenvalues --- 0.14186 0.14345 0.16197 0.25472 0.28445 Eigenvalues --- 0.30912 0.33601 0.34387 0.36493 0.36531 Eigenvalues --- 0.36918 0.36965 0.37057 0.40382 0.40967 Eigenvalues --- 0.45155 0.47136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.80377347D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90981 -1.37194 0.01649 0.89796 -0.45232 Iteration 1 RMS(Cart)= 0.01663990 RMS(Int)= 0.00025178 Iteration 2 RMS(Cart)= 0.00019275 RMS(Int)= 0.00017662 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017662 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51984 0.00048 -0.00127 0.00195 0.00084 2.52069 R2 2.05396 0.00013 -0.00031 0.00012 -0.00019 2.05376 R3 2.05485 0.00012 0.00104 -0.00040 0.00080 2.05565 R4 6.94685 0.00004 0.06563 0.01451 0.08013 7.02699 R5 6.52214 0.00028 0.09746 0.02762 0.12513 6.64727 R6 2.06223 0.00028 0.00090 -0.00017 0.00073 2.06296 R7 2.84344 0.00005 -0.00024 0.00032 -0.00007 2.84337 R8 6.37337 -0.00026 0.04449 0.00526 0.04959 6.42296 R9 6.72329 0.00012 0.07632 0.02219 0.09865 6.82195 R10 2.07639 -0.00044 0.00212 -0.00139 0.00082 2.07721 R11 2.07188 -0.00014 0.00099 -0.00058 0.00007 2.07195 R12 2.94103 0.00045 0.00532 -0.00225 0.00319 2.94422 R13 4.12499 0.00010 0.01323 -0.00374 0.00949 4.13449 R14 4.09669 0.00027 0.01432 -0.00067 0.01366 4.11035 R15 4.10026 0.00052 -0.00431 0.00221 -0.00218 4.09807 R16 5.03008 0.00030 -0.03951 -0.00687 -0.04654 4.98354 R17 2.85086 -0.00068 -0.00752 0.00146 -0.00580 2.84506 R18 2.07362 0.00021 0.00089 -0.00025 0.00063 2.07425 R19 2.07306 -0.00003 0.00257 -0.00099 0.00158 2.07464 R20 2.06151 0.00030 0.00161 -0.00051 0.00109 2.06261 R21 2.51994 0.00032 0.00025 0.00004 0.00034 2.52028 R22 2.05430 0.00006 -0.00026 0.00000 -0.00026 2.05404 R23 2.05473 -0.00004 0.00009 0.00025 0.00026 2.05499 A1 2.12561 0.00008 0.00457 -0.00030 0.00394 2.12955 A2 2.12444 -0.00024 -0.00500 -0.00007 -0.00511 2.11933 A3 1.32640 -0.00015 -0.01762 -0.00642 -0.02409 1.30231 A4 2.03273 0.00017 0.00095 0.00063 0.00155 2.03428 A5 2.13200 -0.00056 -0.00113 -0.00526 -0.00642 2.12558 A6 1.87435 -0.00051 0.00106 -0.00436 -0.00315 1.87121 A7 1.56201 0.00012 0.00512 0.00455 0.00962 1.57164 A8 2.07304 0.00021 0.00298 -0.00011 0.00297 2.07601 A9 2.19053 -0.00009 0.00120 -0.00104 -0.00008 2.19045 A10 2.01908 -0.00012 -0.00425 0.00121 -0.00293 2.01615 A11 1.78620 -0.00035 -0.02090 -0.00858 -0.02982 1.75638 A12 1.48490 0.00020 -0.00703 -0.00037 -0.00751 1.47740 A13 1.90735 0.00001 -0.00053 -0.00066 -0.00085 1.90650 A14 1.92050 0.00028 0.00258 -0.00164 0.00074 1.92124 A15 1.97924 -0.00034 -0.00241 -0.00176 -0.00411 1.97512 A16 1.60300 -0.00035 -0.00613 -0.00347 -0.00940 1.59360 A17 1.87043 -0.00025 0.00178 -0.00074 0.00087 1.87130 A18 1.75657 0.00009 0.01463 0.00324 0.01784 1.77441 A19 2.36729 0.00021 -0.01248 0.00262 -0.00955 2.35773 A20 1.26418 -0.00027 0.01157 -0.00042 0.01121 1.27538 A21 1.97053 -0.00007 -0.00657 -0.00408 -0.01075 1.95978 A22 1.88665 0.00016 0.00301 0.00306 0.00611 1.89276 A23 0.83889 -0.00029 0.00019 -0.00084 -0.00078 0.83811 A24 2.42382 -0.00019 -0.01285 -0.00488 -0.01792 2.40590 A25 1.47965 0.00033 -0.00087 0.00311 0.00230 1.48195 A26 1.77297 -0.00014 0.01407 0.00148 0.01549 1.78846 A27 1.75392 0.00007 0.01219 0.00428 0.01633 1.77025 A28 2.38983 -0.00029 0.00260 -0.00269 0.00007 2.38990 A29 1.90584 -0.00007 0.00362 -0.00028 0.00336 1.90919 A30 1.92508 0.00012 -0.00062 0.00077 0.00031 1.92538 A31 1.86118 0.00006 -0.00399 0.00163 -0.00242 1.85876 A32 1.53382 -0.00018 -0.01442 -0.00657 -0.02123 1.51259 A33 2.16975 0.00028 0.00063 0.00377 0.00446 2.17421 A34 2.01845 -0.00005 0.00079 -0.00063 0.00039 2.01884 A35 2.19084 0.00013 0.00301 -0.00114 0.00149 2.19232 A36 2.07273 -0.00007 -0.00444 0.00177 -0.00234 2.07039 A37 1.39757 -0.00016 -0.00790 -0.00445 -0.01222 1.38535 A38 2.14498 -0.00022 -0.00690 -0.00585 -0.01267 2.13231 A39 1.37987 -0.00023 -0.00698 -0.00570 -0.01275 1.36712 A40 1.89562 -0.00020 -0.00529 -0.00513 -0.01020 1.88542 A41 1.46566 0.00021 0.01512 0.00692 0.02204 1.48771 A42 2.12357 0.00006 0.00223 -0.00097 0.00100 2.12456 A43 2.12827 -0.00025 -0.00160 -0.00007 -0.00139 2.12689 A44 2.03123 0.00019 -0.00070 0.00110 0.00040 2.03163 A45 1.62027 -0.00001 -0.01310 -0.00384 -0.01699 1.60328 D1 -0.03315 0.00043 -0.00189 0.00496 0.00308 -0.03007 D2 -3.13801 0.00034 0.00147 0.00312 0.00468 -3.13333 D3 3.13996 -0.00024 -0.01561 -0.00482 -0.02060 3.11936 D4 0.03510 -0.00033 -0.01226 -0.00666 -0.01900 0.01610 D5 2.05059 -0.00031 -0.01302 -0.00492 -0.01795 2.03264 D6 -1.05426 -0.00040 -0.00966 -0.00676 -0.01636 -1.07063 D7 0.76298 0.00005 -0.00105 0.00624 0.00532 0.76830 D8 2.88255 -0.00002 -0.00465 0.00106 -0.00347 2.87908 D9 2.83958 0.00003 -0.00593 0.00182 -0.00399 2.83559 D10 -1.32403 -0.00004 -0.00953 -0.00336 -0.01278 -1.33681 D11 -2.43662 0.00024 0.03650 0.01203 0.04846 -2.38816 D12 -0.38732 0.00011 0.03980 0.00978 0.04944 -0.33788 D13 1.73751 0.00029 0.03113 0.01158 0.04253 1.78004 D14 2.06720 0.00027 0.02320 0.00992 0.03298 2.10018 D15 0.74071 0.00015 0.03969 0.01026 0.04989 0.79060 D16 2.79000 0.00002 0.04300 0.00801 0.05088 2.84088 D17 -1.36835 0.00020 0.03432 0.00981 0.04397 -1.32438 D18 -1.03866 0.00018 0.02639 0.00815 0.03441 -1.00425 D19 2.50943 -0.00014 0.01286 0.00057 0.01331 2.52274 D20 -1.72445 -0.00027 0.01616 -0.00168 0.01430 -1.71016 D21 0.40037 -0.00009 0.00749 0.00012 0.00738 0.40776 D22 0.73007 -0.00011 -0.00045 -0.00154 -0.00217 0.72790 D23 2.62887 0.00001 -0.00201 0.00513 0.00312 2.63199 D24 0.61749 0.00009 0.00336 0.00404 0.00736 0.62485 D25 1.79685 -0.00016 0.00138 -0.00101 -0.00008 1.79677 D26 -2.41424 -0.00014 0.00310 -0.00314 -0.00018 -2.41442 D27 -0.20948 -0.00012 0.01786 0.00464 0.02279 -0.18669 D28 -1.40012 -0.00002 -0.01615 -0.00267 -0.01878 -1.41889 D29 2.77291 0.00001 -0.01850 -0.00184 -0.02034 2.75257 D30 2.62131 0.00021 0.00001 0.00127 0.00159 2.62290 D31 -1.49950 0.00008 -0.01610 -0.00015 -0.01642 -1.51591 D32 -1.49723 0.00013 0.02053 0.00884 0.02943 -1.46780 D33 1.59140 0.00035 0.01085 0.00896 0.01974 1.61114 D34 -1.22380 -0.00009 0.02803 0.00829 0.03619 -1.18761 D35 1.86483 0.00012 0.01836 0.00841 0.02650 1.89133 D36 0.60198 0.00024 0.02252 0.00987 0.03247 0.63444 D37 -2.59258 0.00045 0.01284 0.01000 0.02278 -2.56980 D38 2.64182 0.00034 0.01948 0.01213 0.03169 2.67351 D39 -0.55274 0.00055 0.00980 0.01225 0.02200 -0.53074 D40 0.21021 0.00000 0.01167 -0.00221 0.01001 0.22022 D41 -0.09436 -0.00003 0.01406 -0.00166 0.01290 -0.08146 D42 -1.93096 0.00035 0.02434 0.00769 0.03241 -1.89855 D43 1.22743 0.00016 0.02856 0.00294 0.03173 1.25916 D44 -0.97662 -0.00032 -0.00249 -0.00719 -0.00949 -0.98612 D45 -1.28119 -0.00034 -0.00010 -0.00663 -0.00661 -1.28780 D46 -3.11779 0.00003 0.01018 0.00272 0.01291 -3.10488 D47 0.04060 -0.00016 0.01440 -0.00203 0.01223 0.05282 D48 2.11050 -0.00010 -0.01247 -0.00713 -0.01936 2.09114 D49 1.80594 -0.00013 -0.01008 -0.00658 -0.01648 1.78946 D50 -0.03067 0.00025 0.00019 0.00277 0.00304 -0.02763 D51 3.12772 0.00006 0.00441 -0.00198 0.00236 3.13008 D52 0.56313 -0.00005 -0.00796 -0.00298 -0.01125 0.55188 D53 -0.71276 0.00001 -0.01060 -0.00080 -0.01116 -0.72391 D54 2.44479 -0.00017 -0.00670 -0.00529 -0.01181 2.43298 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.071894 0.001800 NO RMS Displacement 0.016681 0.001200 NO Predicted change in Energy=-8.322794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762097 0.192510 1.109127 2 6 0 0.414583 0.611482 -0.108641 3 1 0 0.988580 0.886419 1.914323 4 1 0 0.839937 -0.866831 1.343759 5 1 0 0.328449 1.683872 -0.293855 6 6 0 0.075670 -0.276953 -1.274740 7 1 0 0.555977 0.116883 -2.181641 8 1 0 0.473800 -1.284883 -1.108232 9 6 0 -1.456552 -0.392314 -1.532398 10 6 0 -2.115448 -1.391672 -0.619273 11 1 0 -1.611436 -0.694871 -2.576090 12 1 0 -1.926198 0.593699 -1.420632 13 1 0 -2.069442 -2.432289 -0.945365 14 6 0 -2.675053 -1.115627 0.559426 15 1 0 -3.104878 -1.894118 1.184461 16 1 0 -2.739313 -0.099107 0.940365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333890 0.000000 3 H 1.086805 2.120718 0.000000 4 H 1.087803 2.115609 1.849736 0.000000 5 H 2.092981 1.091670 2.438802 3.074002 0.000000 6 C 2.524757 1.504648 3.515247 2.790806 2.207004 7 H 3.298084 2.135872 4.190018 3.671073 2.463932 8 H 2.680016 2.144502 3.757045 2.514177 3.081857 9 C 3.498868 2.556528 4.415169 3.710971 3.005123 10 C 3.711774 3.267174 4.609099 3.586538 3.941763 11 H 4.472352 3.449582 5.424424 4.626448 3.824940 12 H 3.713161 2.683449 4.438867 4.174508 2.746186 13 H 4.373571 4.016843 5.342577 4.019357 4.808027 14 C 3.718521 3.602093 4.389321 3.610019 4.193603 15 H 4.394677 4.509628 5.002047 4.079492 5.174471 16 H 3.517583 3.398884 3.977064 3.682819 3.756790 6 7 8 9 10 6 C 0.000000 7 H 1.099213 0.000000 8 H 1.096429 1.767458 0.000000 9 C 1.558012 2.175103 2.168607 0.000000 10 C 2.544256 3.442854 2.637175 1.505542 0.000000 11 H 2.171289 2.347810 2.617429 1.097645 2.137451 12 H 2.187875 2.639637 3.063766 1.097853 2.149346 13 H 3.058671 3.862574 2.794843 2.209466 1.091484 14 C 3.410868 4.412718 3.567213 2.526589 1.333675 15 H 4.333449 5.364385 4.293547 3.514785 2.117753 16 H 3.586426 4.544503 3.990853 2.801071 2.119528 11 12 13 14 15 11 H 0.000000 12 H 1.759140 0.000000 13 H 2.426449 3.066431 0.000000 14 C 3.337631 2.720883 2.089200 0.000000 15 H 4.220226 3.790122 2.428562 1.086953 0.000000 16 H 3.740655 2.591417 3.073831 1.087454 1.848048 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.913047 1.095200 0.211677 2 6 0 1.580225 -0.080126 -0.324138 3 1 0 2.568488 1.796074 -0.298537 4 1 0 1.544963 1.397304 1.189718 5 1 0 1.955801 -0.333309 -1.317408 6 6 0 0.674045 -1.102602 0.306217 7 1 0 1.109219 -2.103195 0.173150 8 1 0 0.596949 -0.923080 1.385098 9 6 0 -0.763602 -1.100626 -0.294257 10 6 0 -1.627096 -0.017307 0.295195 11 1 0 -1.222531 -2.078600 -0.099894 12 1 0 -0.709067 -0.993146 -1.385474 13 1 0 -2.115005 -0.263218 1.240081 14 6 0 -1.780532 1.210454 -0.202548 15 1 0 -2.395694 1.956049 0.294575 16 1 0 -1.309632 1.515165 -1.134191 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1040270 2.5231552 1.8849467 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2786648089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758538. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608327706 A.U. after 11 cycles Convg = 0.4353D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000891727 -0.000754721 -0.000627207 2 6 -0.001037682 -0.000167376 0.000402920 3 1 -0.000667021 0.000234584 0.000126671 4 1 0.000643436 0.000010469 0.000016034 5 1 0.000030678 0.000095131 0.000054654 6 6 0.000110927 -0.000246772 -0.000125048 7 1 -0.000132234 -0.000335150 0.000438009 8 1 0.001425999 0.000068646 -0.000510848 9 6 -0.001549862 0.001054459 -0.000956788 10 6 0.000716804 -0.000538864 0.001271339 11 1 -0.000154206 -0.000155393 0.000034771 12 1 0.000973731 0.000046700 0.000383312 13 1 0.000412322 -0.000026532 0.000065860 14 6 -0.002024722 0.000669664 -0.000541914 15 1 0.000321918 -0.000190847 0.000151643 16 1 0.000038184 0.000236002 -0.000183407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002024722 RMS 0.000644611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000645530 RMS 0.000198032 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -1.73D-04 DEPred=-8.32D-05 R= 2.07D+00 SS= 1.41D+00 RLast= 2.68D-01 DXNew= 4.7955D+00 8.0335D-01 Trust test= 2.07D+00 RLast= 2.68D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 0 Eigenvalues --- 0.00099 0.00641 0.01625 0.02754 0.02960 Eigenvalues --- 0.03157 0.03533 0.03848 0.04035 0.04539 Eigenvalues --- 0.04887 0.05745 0.06372 0.06803 0.07430 Eigenvalues --- 0.07563 0.08037 0.08464 0.09329 0.09563 Eigenvalues --- 0.10012 0.11159 0.11869 0.12264 0.13644 Eigenvalues --- 0.14125 0.14313 0.16102 0.25428 0.28728 Eigenvalues --- 0.30964 0.33525 0.34503 0.36523 0.36568 Eigenvalues --- 0.36918 0.36969 0.37077 0.40135 0.40948 Eigenvalues --- 0.45177 0.47274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.44427623D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.45889 -1.77518 -0.16065 0.99933 -0.52239 Iteration 1 RMS(Cart)= 0.01661332 RMS(Int)= 0.00023816 Iteration 2 RMS(Cart)= 0.00019990 RMS(Int)= 0.00016965 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016965 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52069 -0.00021 0.00030 -0.00114 -0.00063 2.52005 R2 2.05376 0.00011 0.00045 -0.00020 0.00025 2.05402 R3 2.05565 -0.00007 0.00033 -0.00040 0.00006 2.05571 R4 7.02699 -0.00017 0.06732 0.01191 0.07927 7.10626 R5 6.64727 0.00009 0.10121 0.02490 0.12608 6.77335 R6 2.06296 0.00008 0.00100 -0.00037 0.00063 2.06358 R7 2.84337 -0.00015 0.00036 0.00017 0.00045 2.84382 R8 6.42296 -0.00006 0.03245 0.00702 0.03936 6.46232 R9 6.82195 0.00040 0.08039 0.02770 0.10815 6.93009 R10 2.07721 -0.00041 -0.00165 0.00045 -0.00110 2.07611 R11 2.07195 -0.00009 0.00018 0.00062 0.00048 2.07243 R12 2.94422 0.00016 0.00493 -0.00134 0.00364 2.94785 R13 4.13449 -0.00027 0.00594 -0.00474 0.00112 4.13561 R14 4.11035 -0.00012 0.01237 0.00141 0.01378 4.12413 R15 4.09807 0.00047 0.00936 0.00149 0.01091 4.10898 R16 4.98354 0.00065 -0.02308 0.00128 -0.02189 4.96165 R17 2.84506 0.00032 -0.00385 0.00205 -0.00165 2.84342 R18 2.07425 0.00003 0.00105 -0.00047 0.00058 2.07483 R19 2.07464 -0.00024 -0.00023 0.00015 -0.00006 2.07458 R20 2.06261 0.00002 0.00127 -0.00063 0.00064 2.06325 R21 2.52028 0.00003 0.00082 -0.00084 -0.00001 2.52027 R22 2.05404 0.00010 -0.00007 0.00013 0.00007 2.05411 R23 2.05499 -0.00004 -0.00023 -0.00009 -0.00036 2.05463 A1 2.12955 -0.00016 -0.00002 0.00033 -0.00012 2.12944 A2 2.11933 0.00008 -0.00169 -0.00114 -0.00300 2.11633 A3 1.30231 0.00003 -0.02160 -0.00401 -0.02568 1.27662 A4 2.03428 0.00008 0.00242 0.00081 0.00294 2.03721 A5 2.12558 -0.00043 -0.00948 -0.00520 -0.01490 2.11068 A6 1.87121 -0.00041 -0.00682 -0.00376 -0.01064 1.86057 A7 1.57164 0.00033 0.00648 0.00940 0.01594 1.58758 A8 2.07601 0.00007 0.00290 -0.00091 0.00203 2.07805 A9 2.19045 -0.00008 0.00083 -0.00081 -0.00016 2.19028 A10 2.01615 0.00002 -0.00361 0.00176 -0.00165 2.01449 A11 1.75638 -0.00020 -0.02289 -0.00847 -0.03135 1.72504 A12 1.47740 0.00020 -0.00385 0.00069 -0.00328 1.47412 A13 1.90650 0.00007 -0.00085 0.00118 0.00053 1.90702 A14 1.92124 0.00008 0.00393 -0.00326 0.00072 1.92197 A15 1.97512 -0.00027 -0.00662 -0.00178 -0.00842 1.96670 A16 1.59360 -0.00026 -0.01130 -0.00271 -0.01383 1.57977 A17 1.87130 -0.00019 -0.00673 0.00090 -0.00598 1.86532 A18 1.77441 0.00000 0.01470 0.00186 0.01648 1.79089 A19 2.35773 0.00030 -0.00053 0.00182 0.00146 2.35919 A20 1.27538 -0.00019 0.00190 -0.00060 0.00132 1.27670 A21 1.95978 -0.00012 -0.01121 -0.00034 -0.01164 1.94814 A22 1.89276 0.00002 0.00603 0.00181 0.00787 1.90063 A23 0.83811 -0.00021 -0.00495 0.00021 -0.00477 0.83335 A24 2.40590 -0.00018 -0.01665 -0.00028 -0.01730 2.38860 A25 1.48195 0.00016 0.00498 0.00197 0.00689 1.48884 A26 1.78846 -0.00014 0.01078 -0.00138 0.00929 1.79774 A27 1.77025 -0.00008 0.01109 0.00305 0.01394 1.78419 A28 2.38990 -0.00027 -0.00391 -0.00371 -0.00744 2.38246 A29 1.90919 -0.00006 0.00269 0.00048 0.00316 1.91236 A30 1.92538 0.00013 0.00087 -0.00080 0.00011 1.92549 A31 1.85876 0.00022 0.00129 0.00167 0.00283 1.86159 A32 1.51259 -0.00017 -0.01711 -0.00704 -0.02409 1.48850 A33 2.17421 0.00027 0.01146 0.00575 0.01760 2.19180 A34 2.01884 -0.00013 0.00277 -0.00169 0.00126 2.02010 A35 2.19232 0.00003 -0.00098 -0.00055 -0.00184 2.19048 A36 2.07039 0.00011 -0.00208 0.00220 0.00061 2.07100 A37 1.38535 -0.00023 -0.01373 -0.00578 -0.01964 1.36572 A38 2.13231 -0.00011 -0.00968 -0.00600 -0.01571 2.11660 A39 1.36712 -0.00029 -0.01401 -0.00888 -0.02314 1.34398 A40 1.88542 -0.00008 -0.00827 -0.00405 -0.01217 1.87325 A41 1.48771 0.00016 0.01638 0.00781 0.02420 1.51190 A42 2.12456 0.00001 -0.00094 0.00108 -0.00015 2.12442 A43 2.12689 -0.00013 -0.00284 -0.00059 -0.00311 2.12377 A44 2.03163 0.00012 0.00390 -0.00041 0.00336 2.03499 A45 1.60328 -0.00002 -0.01140 -0.00294 -0.01435 1.58894 D1 -0.03007 0.00031 0.01256 0.00279 0.01522 -0.01485 D2 -3.13333 0.00016 0.00586 0.00141 0.00715 -3.12618 D3 3.11936 0.00016 -0.01742 0.00237 -0.01517 3.10419 D4 0.01610 0.00000 -0.02412 0.00099 -0.02324 -0.00715 D5 2.03264 -0.00018 -0.01115 -0.00559 -0.01659 2.01605 D6 -1.07063 -0.00034 -0.01785 -0.00697 -0.02466 -1.09529 D7 0.76830 0.00019 0.00923 0.00799 0.01713 0.78543 D8 2.87908 0.00004 -0.00172 0.00474 0.00303 2.88211 D9 2.83559 0.00000 -0.00279 0.00603 0.00325 2.83884 D10 -1.33681 -0.00015 -0.01374 0.00278 -0.01084 -1.34766 D11 -2.38816 0.00016 0.04048 0.00750 0.04794 -2.34022 D12 -0.33788 0.00002 0.03410 0.00738 0.04141 -0.29646 D13 1.78004 0.00025 0.03717 0.00581 0.04286 1.82290 D14 2.10018 0.00025 0.02905 0.00638 0.03537 2.13555 D15 0.79060 0.00001 0.03383 0.00622 0.04006 0.83066 D16 2.84088 -0.00013 0.02745 0.00610 0.03353 2.87441 D17 -1.32438 0.00010 0.03052 0.00452 0.03497 -1.28941 D18 -1.00425 0.00010 0.02240 0.00510 0.02749 -0.97676 D19 2.52274 -0.00011 0.00679 -0.00288 0.00384 2.52658 D20 -1.71016 -0.00025 0.00041 -0.00299 -0.00269 -1.71285 D21 0.40776 -0.00002 0.00348 -0.00457 -0.00125 0.40651 D22 0.72790 -0.00002 -0.00463 -0.00400 -0.00873 0.71917 D23 2.63199 0.00020 0.00493 0.00854 0.01332 2.64531 D24 0.62485 0.00014 0.00792 0.00650 0.01468 0.63953 D25 1.79677 -0.00020 -0.00110 -0.00298 -0.00426 1.79251 D26 -2.41442 -0.00018 -0.00390 -0.00285 -0.00673 -2.42115 D27 -0.18669 -0.00012 0.01175 0.00404 0.01632 -0.17037 D28 -1.41889 0.00003 -0.01410 0.00284 -0.01113 -1.43002 D29 2.75257 0.00017 -0.01431 0.00123 -0.01298 2.73959 D30 2.62290 0.00006 0.00817 0.00261 0.01117 2.63407 D31 -1.51591 0.00016 -0.00247 0.00206 -0.00062 -1.51653 D32 -1.46780 0.00018 0.02488 0.00934 0.03422 -1.43358 D33 1.61114 0.00036 0.02633 0.00862 0.03491 1.64604 D34 -1.18761 0.00001 0.02704 0.00811 0.03495 -1.15265 D35 1.89133 0.00019 0.02849 0.00740 0.03564 1.92697 D36 0.63444 0.00007 0.02689 0.01172 0.03872 0.67316 D37 -2.56980 0.00026 0.02834 0.01101 0.03940 -2.53040 D38 2.67351 0.00038 0.03056 0.01357 0.04411 2.71762 D39 -0.53074 0.00056 0.03201 0.01285 0.04479 -0.48595 D40 0.22022 -0.00012 0.00264 -0.00452 -0.00146 0.21876 D41 -0.08146 -0.00012 0.00485 -0.00406 0.00112 -0.08034 D42 -1.89855 0.00014 0.02282 0.00596 0.02896 -1.86958 D43 1.25916 -0.00008 0.01643 -0.00034 0.01621 1.27537 D44 -0.98612 -0.00024 -0.01569 -0.00736 -0.02283 -1.00895 D45 -1.28780 -0.00025 -0.01348 -0.00691 -0.02025 -1.30805 D46 -3.10488 0.00002 0.00449 0.00312 0.00759 -3.09730 D47 0.05282 -0.00020 -0.00190 -0.00318 -0.00516 0.04766 D48 2.09114 -0.00006 -0.01405 -0.00823 -0.02211 2.06903 D49 1.78946 -0.00007 -0.01184 -0.00777 -0.01953 1.76993 D50 -0.02763 0.00020 0.00613 0.00225 0.00831 -0.01932 D51 3.13008 -0.00002 -0.00026 -0.00405 -0.00444 3.12564 D52 0.55188 -0.00012 -0.00845 -0.00491 -0.01381 0.53808 D53 -0.72391 0.00009 -0.00332 0.00039 -0.00295 -0.72686 D54 2.43298 -0.00012 -0.00943 -0.00560 -0.01505 2.41793 Item Value Threshold Converged? Maximum Force 0.000646 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.076034 0.001800 NO RMS Displacement 0.016654 0.001200 NO Predicted change in Energy=-8.466988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788489 0.192352 1.103129 2 6 0 0.408115 0.607492 -0.105731 3 1 0 1.002494 0.888157 1.910280 4 1 0 0.879309 -0.866935 1.333449 5 1 0 0.294688 1.678266 -0.287509 6 6 0 0.074792 -0.284472 -1.271052 7 1 0 0.567890 0.099936 -2.174419 8 1 0 0.468283 -1.293478 -1.098471 9 6 0 -1.459968 -0.386408 -1.530905 10 6 0 -2.111268 -1.390149 -0.618576 11 1 0 -1.625007 -0.678294 -2.576403 12 1 0 -1.922105 0.601170 -1.403120 13 1 0 -2.039268 -2.433313 -0.932751 14 6 0 -2.694468 -1.112336 0.548205 15 1 0 -3.111655 -1.893214 1.178862 16 1 0 -2.779548 -0.092572 0.915610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333554 0.000000 3 H 1.086938 2.120462 0.000000 4 H 1.087835 2.113574 1.851555 0.000000 5 H 2.094195 1.092002 2.440397 3.073652 0.000000 6 C 2.524571 1.504884 3.515190 2.787460 2.206366 7 H 3.286263 2.136026 4.182695 3.651980 2.475115 8 H 2.675307 2.145422 3.754663 2.503022 3.085297 9 C 3.511219 2.551213 4.419274 3.729296 2.981230 10 C 3.725207 3.255897 4.613166 3.609391 3.913234 11 H 4.485749 3.448341 5.430272 4.646949 3.804950 12 H 3.714261 2.667055 4.428798 4.182351 2.705346 13 H 4.362928 3.990005 5.326097 4.013390 4.771664 14 C 3.760471 3.607140 4.418682 3.667248 4.173839 15 H 4.423398 4.504719 5.019683 4.123704 5.148679 16 H 3.584304 3.419711 4.031754 3.763172 3.746237 6 7 8 9 10 6 C 0.000000 7 H 1.098630 0.000000 8 H 1.096682 1.763289 0.000000 9 C 1.559936 2.182394 2.174379 0.000000 10 C 2.535173 3.437861 2.625591 1.504671 0.000000 11 H 2.179072 2.361362 2.635261 1.097953 2.139223 12 H 2.188470 2.654470 3.065364 1.097821 2.148638 13 H 3.033350 3.841401 2.759439 2.209796 1.091825 14 C 3.415238 4.418740 3.570343 2.524612 1.333672 15 H 4.329384 5.362480 4.285077 3.513030 2.117695 16 H 3.600773 4.559679 4.005884 2.795187 2.117553 11 12 13 14 15 11 H 0.000000 12 H 1.761219 0.000000 13 H 2.439938 3.072957 0.000000 14 C 3.330963 2.709302 2.089856 0.000000 15 H 4.217602 3.782012 2.429121 1.086989 0.000000 16 H 3.724270 2.567682 3.073032 1.087265 1.849841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.937863 1.083454 0.212151 2 6 0 1.571254 -0.076657 -0.333841 3 1 0 2.581109 1.787730 -0.309064 4 1 0 1.587082 1.378888 1.198587 5 1 0 1.916084 -0.321584 -1.340603 6 6 0 0.671382 -1.098390 0.307227 7 1 0 1.112129 -2.097259 0.184792 8 1 0 0.598004 -0.912808 1.385599 9 6 0 -0.766738 -1.097017 -0.297098 10 6 0 -1.620538 -0.014784 0.306085 11 1 0 -1.230069 -2.075557 -0.114655 12 1 0 -0.708931 -0.974335 -1.386510 13 1 0 -2.078840 -0.253134 1.267973 14 6 0 -1.797739 1.205516 -0.201999 15 1 0 -2.397748 1.955134 0.307516 16 1 0 -1.351732 1.500192 -1.148777 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1301711 2.5014121 1.8818476 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2173434859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758531. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608501837 A.U. after 11 cycles Convg = 0.4693D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001041477 -0.000700010 -0.000115640 2 6 0.000013120 -0.000148136 -0.000347559 3 1 -0.000164385 0.000005955 -0.000008531 4 1 0.001439462 0.000101080 0.000114032 5 1 0.000221569 -0.000056496 0.000126481 6 6 -0.000488509 0.000049983 0.000002853 7 1 -0.000541567 0.000294998 -0.000143954 8 1 0.000927699 0.000077086 -0.000222078 9 6 0.000001213 0.000409439 -0.000484249 10 6 -0.000439054 -0.000656390 0.001217628 11 1 0.000214015 -0.000120891 0.000189131 12 1 0.000830362 -0.000083365 0.000114921 13 1 0.000433088 0.000224136 -0.000012672 14 6 -0.001143087 0.000257172 -0.000586260 15 1 0.000042158 0.000059256 0.000116974 16 1 -0.000304608 0.000286182 0.000038926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439462 RMS 0.000477484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000711019 RMS 0.000188928 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 DE= -1.74D-04 DEPred=-8.47D-05 R= 2.06D+00 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 4.7955D+00 8.1513D-01 Trust test= 2.06D+00 RLast= 2.72D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 0 Eigenvalues --- 0.00087 0.00602 0.01120 0.02796 0.03007 Eigenvalues --- 0.03121 0.03547 0.03585 0.04162 0.04563 Eigenvalues --- 0.04896 0.05906 0.06393 0.06827 0.07457 Eigenvalues --- 0.07658 0.08167 0.08558 0.09098 0.09539 Eigenvalues --- 0.10014 0.11148 0.11886 0.12349 0.13824 Eigenvalues --- 0.14312 0.14534 0.15978 0.25399 0.28581 Eigenvalues --- 0.30799 0.33537 0.34538 0.36525 0.36594 Eigenvalues --- 0.36918 0.36972 0.37123 0.40523 0.40990 Eigenvalues --- 0.45170 0.47286 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.85204940D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.17587 -1.86800 0.76592 0.06966 -0.14344 Iteration 1 RMS(Cart)= 0.01726582 RMS(Int)= 0.00024033 Iteration 2 RMS(Cart)= 0.00021227 RMS(Int)= 0.00016183 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016183 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52005 -0.00001 -0.00120 0.00170 0.00059 2.52065 R2 2.05402 -0.00003 0.00031 -0.00020 0.00011 2.05413 R3 2.05571 -0.00008 -0.00040 0.00035 -0.00001 2.05570 R4 7.10626 -0.00031 0.06726 0.01283 0.08003 7.18629 R5 6.77335 0.00005 0.10190 0.02582 0.12777 6.90112 R6 2.06358 -0.00010 0.00012 0.00009 0.00022 2.06380 R7 2.84382 -0.00040 0.00020 -0.00023 0.00002 2.84384 R8 6.46232 0.00018 0.03638 0.01027 0.04666 6.50898 R9 6.93009 0.00071 0.09742 0.03192 0.12930 7.05940 R10 2.07611 0.00008 -0.00152 0.00080 -0.00056 2.07555 R11 2.07243 0.00006 0.00016 0.00041 0.00064 2.07306 R12 2.94785 -0.00026 0.00121 -0.00031 0.00072 2.94857 R13 4.13561 -0.00046 -0.00272 -0.00232 -0.00494 4.13067 R14 4.12413 -0.00025 0.00749 0.00132 0.00879 4.13292 R15 4.10898 0.00006 0.00905 0.00046 0.00960 4.11858 R16 4.96165 0.00060 -0.01209 0.00457 -0.00758 4.95406 R17 2.84342 0.00047 0.00213 -0.00061 0.00139 2.84480 R18 2.07483 -0.00018 0.00014 -0.00026 -0.00012 2.07471 R19 2.07458 -0.00013 -0.00105 0.00012 -0.00094 2.07364 R20 2.06325 -0.00018 -0.00013 0.00001 -0.00012 2.06313 R21 2.52027 -0.00010 -0.00040 0.00022 -0.00023 2.52005 R22 2.05411 0.00001 0.00024 -0.00016 0.00009 2.05420 R23 2.05463 0.00009 -0.00043 0.00024 -0.00021 2.05442 A1 2.12944 -0.00016 -0.00231 0.00091 -0.00155 2.12788 A2 2.11633 0.00024 -0.00033 0.00012 0.00000 2.11633 A3 1.27662 0.00010 -0.01937 -0.00328 -0.02284 1.25378 A4 2.03721 -0.00007 0.00211 -0.00096 0.00125 2.03846 A5 2.11068 -0.00019 -0.00961 -0.00391 -0.01353 2.09715 A6 1.86057 -0.00021 -0.00645 -0.00233 -0.00875 1.85182 A7 1.58758 0.00054 0.01575 0.01084 0.02651 1.61409 A8 2.07805 -0.00002 0.00030 0.00016 0.00057 2.07862 A9 2.19028 -0.00007 -0.00041 0.00016 -0.00013 2.19015 A10 2.01449 0.00009 0.00036 -0.00034 -0.00028 2.01422 A11 1.72504 -0.00015 -0.02077 -0.00884 -0.02963 1.69540 A12 1.47412 0.00020 -0.00328 0.00049 -0.00286 1.47125 A13 1.90702 0.00004 0.00149 0.00064 0.00229 1.90932 A14 1.92197 -0.00011 -0.00099 -0.00124 -0.00224 1.91973 A15 1.96670 -0.00013 -0.00577 -0.00139 -0.00753 1.95917 A16 1.57977 -0.00009 -0.01038 -0.00112 -0.01156 1.56821 A17 1.86532 0.00010 -0.00556 0.00112 -0.00449 1.86082 A18 1.79089 -0.00020 0.01223 -0.00050 0.01173 1.80262 A19 2.35919 0.00023 0.00324 0.00091 0.00381 2.36300 A20 1.27670 -0.00012 0.00027 -0.00133 -0.00126 1.27545 A21 1.94814 0.00008 -0.00811 0.00138 -0.00683 1.94132 A22 1.90063 -0.00014 0.00514 0.00078 0.00574 1.90637 A23 0.83335 0.00008 -0.00388 0.00043 -0.00343 0.82992 A24 2.38860 0.00020 -0.01211 0.00228 -0.01020 2.37840 A25 1.48884 -0.00011 0.00414 0.00126 0.00545 1.49429 A26 1.79774 -0.00024 0.00646 -0.00226 0.00433 1.80207 A27 1.78419 -0.00018 0.00923 0.00080 0.01004 1.79423 A28 2.38246 -0.00009 -0.00673 -0.00147 -0.00860 2.37386 A29 1.91236 0.00001 0.00125 0.00076 0.00207 1.91443 A30 1.92549 0.00003 0.00017 -0.00141 -0.00127 1.92423 A31 1.86159 0.00012 0.00442 -0.00001 0.00435 1.86594 A32 1.48850 -0.00018 -0.01878 -0.00629 -0.02503 1.46347 A33 2.19180 0.00024 0.01605 0.00747 0.02353 2.21533 A34 2.02010 -0.00024 0.00021 -0.00089 -0.00063 2.01946 A35 2.19048 0.00008 -0.00238 0.00015 -0.00242 2.18806 A36 2.07100 0.00017 0.00243 0.00072 0.00317 2.07417 A37 1.36572 -0.00023 -0.01705 -0.00589 -0.02326 1.34246 A38 2.11660 -0.00004 -0.00984 -0.00402 -0.01389 2.10271 A39 1.34398 -0.00029 -0.02008 -0.00850 -0.02884 1.31514 A40 1.87325 -0.00001 -0.00680 -0.00208 -0.00886 1.86439 A41 1.51190 0.00019 0.01756 0.00772 0.02523 1.53713 A42 2.12442 0.00006 -0.00101 0.00207 0.00075 2.12517 A43 2.12377 -0.00001 -0.00136 -0.00149 -0.00279 2.12098 A44 2.03499 -0.00005 0.00249 -0.00057 0.00200 2.03699 A45 1.58894 -0.00012 -0.01058 -0.00308 -0.01382 1.57512 D1 -0.01485 -0.00002 0.01279 -0.00027 0.01250 -0.00235 D2 -3.12618 -0.00004 0.00382 0.00079 0.00463 -3.12155 D3 3.10419 0.00041 -0.00380 0.00329 -0.00047 3.10372 D4 -0.00715 0.00039 -0.01276 0.00436 -0.00833 -0.01548 D5 2.01605 -0.00018 -0.00933 -0.00670 -0.01574 2.00030 D6 -1.09529 -0.00021 -0.01829 -0.00564 -0.02361 -1.11890 D7 0.78543 0.00018 0.01487 0.00644 0.02104 0.80647 D8 2.88211 0.00011 0.00255 0.00499 0.00760 2.88971 D9 2.83884 0.00005 0.00262 0.00591 0.00847 2.84731 D10 -1.34766 -0.00002 -0.00970 0.00446 -0.00497 -1.35263 D11 -2.34022 -0.00015 0.03558 0.00252 0.03810 -2.30212 D12 -0.29646 -0.00007 0.02915 0.00353 0.03271 -0.26375 D13 1.82290 -0.00002 0.03156 0.00209 0.03373 1.85663 D14 2.13555 0.00009 0.02618 0.00339 0.02961 2.16516 D15 0.83066 -0.00017 0.02690 0.00354 0.03048 0.86114 D16 2.87441 -0.00009 0.02048 0.00455 0.02509 2.89950 D17 -1.28941 -0.00004 0.02289 0.00311 0.02610 -1.26331 D18 -0.97676 0.00007 0.01751 0.00441 0.02199 -0.95477 D19 2.52658 -0.00025 0.00239 -0.00601 -0.00368 2.52290 D20 -1.71285 -0.00017 -0.00404 -0.00499 -0.00907 -1.72192 D21 0.40651 -0.00012 -0.00163 -0.00644 -0.00806 0.39846 D22 0.71917 -0.00001 -0.00701 -0.00513 -0.01218 0.70699 D23 2.64531 0.00025 0.01106 0.00779 0.01926 2.66457 D24 0.63953 0.00013 0.01081 0.00776 0.01857 0.65810 D25 1.79251 -0.00018 -0.00263 -0.00281 -0.00535 1.78715 D26 -2.42115 -0.00014 -0.00463 -0.00207 -0.00643 -2.42758 D27 -0.17037 -0.00008 0.01371 -0.00017 0.01322 -0.15715 D28 -1.43002 0.00020 -0.00841 0.00440 -0.00395 -1.43397 D29 2.73959 0.00024 -0.00821 0.00204 -0.00599 2.73359 D30 2.63407 -0.00009 0.00777 0.00604 0.01371 2.64778 D31 -1.51653 0.00006 0.00134 0.00460 0.00577 -1.51076 D32 -1.43358 0.00014 0.02697 0.00867 0.03600 -1.39758 D33 1.64604 0.00018 0.02992 0.00831 0.03845 1.68450 D34 -1.15265 0.00006 0.02926 0.00666 0.03562 -1.11703 D35 1.92697 0.00010 0.03221 0.00630 0.03808 1.96505 D36 0.67316 0.00002 0.02896 0.01106 0.04016 0.71332 D37 -2.53040 0.00006 0.03191 0.01070 0.04261 -2.48779 D38 2.71762 0.00019 0.03519 0.01067 0.04596 2.76358 D39 -0.48595 0.00023 0.03814 0.01031 0.04841 -0.43753 D40 0.21876 -0.00017 -0.00276 -0.00484 -0.00764 0.21113 D41 -0.08034 -0.00017 -0.00046 -0.00444 -0.00503 -0.08536 D42 -1.86958 0.00001 0.01922 0.00316 0.02228 -1.84730 D43 1.27537 -0.00013 0.00795 -0.00017 0.00754 1.28292 D44 -1.00895 -0.00012 -0.01868 -0.00713 -0.02551 -1.03446 D45 -1.30805 -0.00013 -0.01638 -0.00674 -0.02290 -1.33095 D46 -3.09730 0.00005 0.00330 0.00087 0.00441 -3.09289 D47 0.04766 -0.00009 -0.00797 -0.00247 -0.01033 0.03733 D48 2.06903 -0.00010 -0.01570 -0.00756 -0.02312 2.04591 D49 1.76993 -0.00010 -0.01340 -0.00716 -0.02051 1.74942 D50 -0.01932 0.00008 0.00629 0.00045 0.00680 -0.01252 D51 3.12564 -0.00006 -0.00499 -0.00289 -0.00794 3.11770 D52 0.53808 -0.00006 -0.01120 -0.00446 -0.01558 0.52250 D53 -0.72686 0.00015 0.00103 0.00023 0.00164 -0.72522 D54 2.41793 0.00002 -0.00965 -0.00294 -0.01239 2.40554 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.088109 0.001800 NO RMS Displacement 0.017305 0.001200 NO Predicted change in Energy=-6.624006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811663 0.189515 1.097087 2 6 0 0.402199 0.603430 -0.103004 3 1 0 1.015468 0.885853 1.906496 4 1 0 0.925934 -0.868999 1.320381 5 1 0 0.265366 1.672752 -0.277774 6 6 0 0.074301 -0.288638 -1.269796 7 1 0 0.574357 0.090983 -2.171002 8 1 0 0.468641 -1.297018 -1.093405 9 6 0 -1.461592 -0.383059 -1.528064 10 6 0 -2.107097 -1.390340 -0.614306 11 1 0 -1.635497 -0.667684 -2.574061 12 1 0 -1.917075 0.605139 -1.386214 13 1 0 -2.006045 -2.435153 -0.914469 14 6 0 -2.718758 -1.107938 0.536556 15 1 0 -3.127137 -1.888031 1.173991 16 1 0 -2.823954 -0.084612 0.888182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333869 0.000000 3 H 1.086998 2.119895 0.000000 4 H 1.087828 2.113852 1.852310 0.000000 5 H 2.094917 1.092117 2.439856 3.074240 0.000000 6 C 2.524771 1.504894 3.514834 2.787673 2.206278 7 H 3.278175 2.137488 4.177606 3.637985 2.486319 8 H 2.669401 2.144064 3.750114 2.493729 3.086440 9 C 3.519510 2.545127 4.420652 3.748341 2.961751 10 C 3.734162 3.245475 4.613665 3.635118 3.889006 11 H 4.494520 3.445875 5.432907 4.665633 3.789968 12 H 3.712889 2.650597 4.418207 4.193023 2.670484 13 H 4.344504 3.961199 5.302496 4.005483 4.737043 14 C 3.802822 3.616378 4.449313 3.735673 4.159371 15 H 4.453792 4.504920 5.039065 4.181775 5.127951 16 H 3.651918 3.444404 4.089001 3.855350 3.740546 6 7 8 9 10 6 C 0.000000 7 H 1.098336 0.000000 8 H 1.097018 1.760381 0.000000 9 C 1.560315 2.187047 2.179460 0.000000 10 C 2.530200 3.436251 2.621578 1.505405 0.000000 11 H 2.183618 2.370968 2.648735 1.097890 2.141326 12 H 2.185856 2.662233 3.065221 1.097325 2.147996 13 H 3.010253 3.823443 2.729732 2.209981 1.091762 14 C 3.425688 4.428644 3.584973 2.523603 1.333552 15 H 4.333516 5.367172 4.291852 3.512846 2.118061 16 H 3.619168 4.575802 4.029615 2.789865 2.115722 11 12 13 14 15 11 H 0.000000 12 H 1.763617 0.000000 13 H 2.452651 3.077960 0.000000 14 C 3.323133 2.697104 2.091634 0.000000 15 H 4.214514 3.772904 2.432664 1.087034 0.000000 16 H 3.706687 2.543828 3.073039 1.087154 1.850927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.956323 1.077493 0.213192 2 6 0 1.563294 -0.068956 -0.343933 3 1 0 2.586424 1.787492 -0.316373 4 1 0 1.631623 1.360030 1.212248 5 1 0 1.881556 -0.300938 -1.362566 6 6 0 0.674060 -1.095519 0.304245 7 1 0 1.120021 -2.092083 0.184575 8 1 0 0.609552 -0.908190 1.383224 9 6 0 -0.765627 -1.094445 -0.297324 10 6 0 -1.613227 -0.013853 0.319230 11 1 0 -1.230751 -2.073664 -0.123678 12 1 0 -0.706933 -0.957240 -1.384454 13 1 0 -2.037099 -0.245260 1.298377 14 6 0 -1.821863 1.195522 -0.202540 15 1 0 -2.410266 1.948518 0.315555 16 1 0 -1.401885 1.479882 -1.164133 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1537566 2.4790490 1.8775271 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1230719439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758531. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608639917 A.U. after 11 cycles Convg = 0.4775D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002094461 -0.000292271 -0.000335076 2 6 0.001228473 -0.000287210 -0.000280526 3 1 0.000190358 -0.000137116 -0.000049681 4 1 0.001597777 0.000133682 0.000122821 5 1 0.000107462 -0.000110168 0.000203226 6 6 -0.000479291 0.000016995 0.000380664 7 1 -0.000838020 0.000815775 -0.000439333 8 1 0.000390422 0.000023820 -0.000232809 9 6 0.000890516 -0.000713785 0.000505824 10 6 -0.000860130 0.000038081 0.000556751 11 1 0.000352225 -0.000075401 0.000114559 12 1 0.000386941 0.000025019 -0.000292200 13 1 0.000249734 0.000179834 -0.000008805 14 6 -0.000227537 -0.000139520 -0.000362926 15 1 -0.000178241 0.000195311 0.000023613 16 1 -0.000716230 0.000326952 0.000093900 ------------------------------------------------------------------- Cartesian Forces: Max 0.002094461 RMS 0.000560713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000760822 RMS 0.000213219 Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -1.38D-04 DEPred=-6.62D-05 R= 2.08D+00 SS= 1.41D+00 RLast= 2.76D-01 DXNew= 4.7955D+00 8.2697D-01 Trust test= 2.08D+00 RLast= 2.76D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 0 Eigenvalues --- 0.00067 0.00507 0.00905 0.02778 0.02987 Eigenvalues --- 0.03128 0.03502 0.03592 0.04178 0.04625 Eigenvalues --- 0.05071 0.06135 0.06442 0.06897 0.07300 Eigenvalues --- 0.07510 0.08146 0.08651 0.09017 0.09588 Eigenvalues --- 0.09988 0.11165 0.11613 0.12319 0.13646 Eigenvalues --- 0.14313 0.14693 0.15926 0.25424 0.28897 Eigenvalues --- 0.31210 0.33507 0.34544 0.36523 0.36602 Eigenvalues --- 0.36920 0.36966 0.37115 0.40466 0.40786 Eigenvalues --- 0.45124 0.47178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.19403702D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.70575 -2.09682 -0.09703 0.68716 -0.19905 Iteration 1 RMS(Cart)= 0.02617323 RMS(Int)= 0.00073568 Iteration 2 RMS(Cart)= 0.00068916 RMS(Int)= 0.00021087 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00021087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52065 -0.00048 0.00050 -0.00142 -0.00070 2.51995 R2 2.05413 -0.00009 -0.00002 0.00001 0.00000 2.05413 R3 2.05570 -0.00004 -0.00020 0.00012 0.00011 2.05581 R4 7.18629 -0.00032 0.09352 0.02297 0.11633 7.30262 R5 6.90112 0.00010 0.14761 0.03915 0.18674 7.08787 R6 2.06380 -0.00015 -0.00025 0.00012 -0.00013 2.06368 R7 2.84384 -0.00041 -0.00035 0.00036 -0.00002 2.84382 R8 6.50898 0.00034 0.06139 0.01760 0.07914 6.58812 R9 7.05940 0.00076 0.16466 0.04323 0.20778 7.26718 R10 2.07555 0.00031 -0.00019 0.00027 0.00018 2.07574 R11 2.07306 0.00011 0.00069 0.00007 0.00076 2.07382 R12 2.94857 -0.00037 -0.00178 0.00063 -0.00117 2.94740 R13 4.13067 -0.00035 -0.01006 -0.00062 -0.01050 4.12017 R14 4.13292 -0.00026 0.00554 -0.00062 0.00484 4.13776 R15 4.11858 -0.00024 0.00842 0.00018 0.00884 4.12742 R16 4.95406 0.00042 -0.00079 0.00946 0.00864 4.96271 R17 2.84480 -0.00001 0.00463 -0.00217 0.00201 2.84682 R18 2.07471 -0.00015 -0.00075 0.00045 -0.00030 2.07442 R19 2.07364 0.00006 -0.00178 0.00063 -0.00131 2.07234 R20 2.06313 -0.00014 -0.00090 0.00050 -0.00040 2.06273 R21 2.52005 -0.00019 -0.00067 -0.00004 -0.00068 2.51937 R22 2.05420 -0.00006 0.00015 -0.00024 -0.00008 2.05411 R23 2.05442 0.00016 -0.00013 0.00040 0.00040 2.05482 A1 2.12788 -0.00009 -0.00313 0.00085 -0.00228 2.12560 A2 2.11633 0.00027 0.00226 0.00027 0.00293 2.11926 A3 1.25378 0.00012 -0.02354 -0.00477 -0.02858 1.22520 A4 2.03846 -0.00016 0.00025 -0.00104 -0.00056 2.03790 A5 2.09715 -0.00002 -0.01270 -0.00369 -0.01633 2.08082 A6 1.85182 -0.00006 -0.00710 -0.00151 -0.00846 1.84336 A7 1.61409 0.00056 0.03769 0.01142 0.04889 1.66298 A8 2.07862 -0.00008 -0.00092 -0.00053 -0.00114 2.07747 A9 2.19015 -0.00004 -0.00036 0.00057 0.00022 2.19037 A10 2.01422 0.00012 0.00143 -0.00008 0.00102 2.01524 A11 1.69540 -0.00019 -0.03102 -0.01165 -0.04243 1.65298 A12 1.47125 0.00011 -0.00382 -0.00107 -0.00514 1.46611 A13 1.90932 -0.00006 0.00414 -0.00074 0.00355 1.91287 A14 1.91973 -0.00013 -0.00534 0.00238 -0.00331 1.91642 A15 1.95917 0.00002 -0.00704 -0.00038 -0.00756 1.95161 A16 1.56821 0.00009 -0.01093 0.00050 -0.01037 1.55784 A17 1.86082 0.00030 -0.00340 0.00005 -0.00319 1.85763 A18 1.80262 -0.00039 0.01029 -0.00385 0.00633 1.80894 A19 2.36300 0.00013 0.00513 0.00150 0.00654 2.36954 A20 1.27545 -0.00013 -0.00188 -0.00293 -0.00504 1.27041 A21 1.94132 0.00028 -0.00409 0.00235 -0.00188 1.93944 A22 1.90637 -0.00023 0.00459 0.00121 0.00566 1.91203 A23 0.82992 0.00024 -0.00247 0.00013 -0.00230 0.82761 A24 2.37840 0.00050 -0.00651 0.00441 -0.00224 2.37616 A25 1.49429 -0.00023 0.00415 0.00201 0.00609 1.50038 A26 1.80207 -0.00035 0.00218 -0.00398 -0.00162 1.80044 A27 1.79423 -0.00025 0.00874 -0.00125 0.00753 1.80176 A28 2.37386 0.00007 -0.01004 0.00029 -0.00987 2.36399 A29 1.91443 0.00004 0.00118 0.00043 0.00174 1.91617 A30 1.92423 0.00000 -0.00232 -0.00136 -0.00380 1.92042 A31 1.86594 -0.00007 0.00622 -0.00160 0.00464 1.87057 A32 1.46347 -0.00014 -0.02882 -0.00618 -0.03490 1.42858 A33 2.21533 0.00021 0.02961 0.01143 0.04109 2.25642 A34 2.01946 -0.00021 -0.00252 0.00059 -0.00219 2.01728 A35 2.18806 0.00013 -0.00311 0.00003 -0.00310 2.18497 A36 2.07417 0.00008 0.00587 -0.00056 0.00549 2.07966 A37 1.34246 -0.00025 -0.02852 -0.00814 -0.03699 1.30547 A38 2.10271 0.00008 -0.01351 -0.00215 -0.01566 2.08704 A39 1.31514 -0.00030 -0.03610 -0.01096 -0.04709 1.26805 A40 1.86439 0.00011 -0.00676 0.00016 -0.00641 1.85798 A41 1.53713 0.00021 0.02871 0.00917 0.03745 1.57457 A42 2.12517 0.00006 0.00122 0.00135 0.00214 2.12731 A43 2.12098 0.00008 -0.00220 -0.00191 -0.00401 2.11697 A44 2.03699 -0.00014 0.00083 0.00055 0.00155 2.03853 A45 1.57512 -0.00020 -0.01551 -0.00382 -0.01964 1.55548 D1 -0.00235 -0.00025 0.01116 -0.00149 0.00973 0.00738 D2 -3.12155 -0.00014 0.00256 0.00073 0.00340 -3.11815 D3 3.10372 0.00042 0.01172 0.00129 0.01313 3.11685 D4 -0.01548 0.00053 0.00311 0.00351 0.00680 -0.00868 D5 2.00030 -0.00021 -0.01618 -0.00846 -0.02441 1.97589 D6 -1.11890 -0.00010 -0.02479 -0.00624 -0.03074 -1.14964 D7 0.80647 0.00016 0.02570 0.00818 0.03354 0.84001 D8 2.88971 0.00010 0.01093 0.00517 0.01625 2.90597 D9 2.84731 0.00011 0.01227 0.00712 0.01923 2.86654 D10 -1.35263 0.00006 -0.00250 0.00411 0.00194 -1.35069 D11 -2.30212 -0.00038 0.03652 0.00067 0.03725 -2.26486 D12 -0.26375 -0.00013 0.03175 0.00166 0.03355 -0.23020 D13 1.85663 -0.00021 0.03172 0.00269 0.03460 1.89123 D14 2.16516 0.00001 0.02916 0.00464 0.03400 2.19916 D15 0.86114 -0.00027 0.02826 0.00282 0.03115 0.89229 D16 2.89950 -0.00002 0.02349 0.00382 0.02744 2.92694 D17 -1.26331 -0.00010 0.02346 0.00484 0.02850 -1.23481 D18 -0.95477 0.00012 0.02090 0.00680 0.02790 -0.92687 D19 2.52290 -0.00044 -0.00794 -0.01059 -0.01842 2.50448 D20 -1.72192 -0.00019 -0.01271 -0.00959 -0.02213 -1.74405 D21 0.39846 -0.00026 -0.01274 -0.00857 -0.02107 0.37739 D22 0.70699 -0.00005 -0.01530 -0.00661 -0.02167 0.68532 D23 2.66457 0.00023 0.02500 0.01050 0.03612 2.70069 D24 0.65810 0.00009 0.02249 0.01007 0.03269 0.69079 D25 1.78715 -0.00007 -0.00606 -0.00172 -0.00791 1.77924 D26 -2.42758 -0.00005 -0.00596 -0.00130 -0.00728 -2.43486 D27 -0.15715 -0.00016 0.01473 -0.00664 0.00794 -0.14920 D28 -1.43397 0.00031 -0.00062 0.00535 0.00507 -1.42890 D29 2.73359 0.00023 -0.00245 0.00250 0.00032 2.73392 D30 2.64778 -0.00001 0.01536 0.01261 0.02842 2.67620 D31 -1.51076 0.00005 0.00912 0.01070 0.01991 -1.49085 D32 -1.39758 0.00009 0.04168 0.00920 0.05121 -1.34637 D33 1.68450 0.00003 0.04489 0.01049 0.05558 1.74008 D34 -1.11703 0.00001 0.04213 0.00599 0.04801 -1.06902 D35 1.96505 -0.00005 0.04535 0.00728 0.05239 2.01744 D36 0.71332 0.00001 0.04552 0.01253 0.05825 0.77157 D37 -2.48779 -0.00005 0.04873 0.01382 0.06263 -2.42516 D38 2.76358 -0.00004 0.05245 0.01003 0.06269 2.82627 D39 -0.43753 -0.00010 0.05567 0.01132 0.06707 -0.37046 D40 0.21113 -0.00009 -0.01178 -0.00628 -0.01823 0.19290 D41 -0.08536 -0.00010 -0.00865 -0.00550 -0.01418 -0.09954 D42 -1.84730 -0.00005 0.02046 0.00086 0.02117 -1.82614 D43 1.28292 -0.00008 0.00322 -0.00086 0.00203 1.28495 D44 -1.03446 0.00001 -0.02920 -0.00840 -0.03727 -1.07173 D45 -1.33095 0.00000 -0.02606 -0.00762 -0.03322 -1.36417 D46 -3.09289 0.00005 0.00304 -0.00126 0.00213 -3.09076 D47 0.03733 0.00002 -0.01420 -0.00298 -0.01701 0.02032 D48 2.04591 -0.00006 -0.02617 -0.00704 -0.03300 2.01291 D49 1.74942 -0.00007 -0.02303 -0.00626 -0.02895 1.72047 D50 -0.01252 -0.00002 0.00608 0.00010 0.00640 -0.00612 D51 3.11770 -0.00005 -0.01117 -0.00162 -0.01274 3.10496 D52 0.52250 -0.00011 -0.01898 -0.00639 -0.02533 0.49717 D53 -0.72522 0.00013 0.00491 0.00024 0.00554 -0.71968 D54 2.40554 0.00010 -0.01151 -0.00139 -0.01265 2.39289 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.141187 0.001800 NO RMS Displacement 0.026486 0.001200 NO Predicted change in Energy=-7.131841D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841804 0.182839 1.088662 2 6 0 0.396795 0.597649 -0.097979 3 1 0 1.035210 0.877183 1.902321 4 1 0 1.000647 -0.872948 1.297421 5 1 0 0.228987 1.664871 -0.257512 6 6 0 0.075019 -0.290181 -1.269685 7 1 0 0.575400 0.091853 -2.169809 8 1 0 0.476295 -1.296532 -1.094853 9 6 0 -1.461363 -0.383416 -1.521650 10 6 0 -2.101783 -1.391848 -0.603838 11 1 0 -1.645889 -0.662581 -2.567133 12 1 0 -1.910818 0.604720 -1.366144 13 1 0 -1.958004 -2.438175 -0.879534 14 6 0 -2.758530 -1.100412 0.519174 15 1 0 -3.160673 -1.875324 1.166739 16 1 0 -2.892323 -0.071492 0.844416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333498 0.000000 3 H 1.086996 2.118233 0.000000 4 H 1.087887 2.115286 1.852041 0.000000 5 H 2.093836 1.092050 2.436253 3.074704 0.000000 6 C 2.524581 1.504884 3.513734 2.790419 2.206905 7 H 3.270608 2.140142 4.172578 3.623997 2.500253 8 H 2.662681 2.141962 3.744392 2.485426 3.087427 9 C 3.526889 2.538125 4.421036 3.774691 2.941225 10 C 3.742846 3.233710 4.611947 3.675474 3.859528 11 H 4.502020 3.443466 5.434629 4.688623 3.777107 12 H 3.712275 2.633130 4.408649 4.213634 2.632821 13 H 4.310734 3.920731 5.262095 3.992829 4.690930 14 C 3.864382 3.635982 4.496270 3.845623 4.144308 15 H 4.501328 4.513390 5.071766 4.282338 5.104044 16 H 3.750738 3.486281 4.176681 4.000345 3.737884 6 7 8 9 10 6 C 0.000000 7 H 1.098432 0.000000 8 H 1.097421 1.758683 0.000000 9 C 1.559695 2.189611 2.184138 0.000000 10 C 2.528930 3.438160 2.626151 1.506470 0.000000 11 H 2.187139 2.379320 2.659544 1.097733 2.143408 12 H 2.180299 2.662742 3.063768 1.096634 2.145661 13 H 2.983166 3.805784 2.697318 2.209299 1.091550 14 C 3.447534 4.446034 3.620448 2.522239 1.333194 15 H 4.349545 5.381503 4.321728 3.512959 2.118948 16 H 3.649982 4.597536 4.075423 2.782663 2.113228 11 12 13 14 15 11 H 0.000000 12 H 1.765960 0.000000 13 H 2.469442 3.081920 0.000000 14 C 3.309827 2.679649 2.094477 0.000000 15 H 4.207983 3.758757 2.439353 1.086990 0.000000 16 H 3.679898 2.511412 3.073458 1.087364 1.851949 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.976668 1.074273 0.215053 2 6 0 1.554821 -0.053447 -0.358103 3 1 0 2.588247 1.795226 -0.321379 4 1 0 1.699208 1.330200 1.235354 5 1 0 1.837818 -0.260296 -1.392366 6 6 0 0.684034 -1.092813 0.294680 7 1 0 1.135241 -2.085848 0.164879 8 1 0 0.636688 -0.912250 1.376108 9 6 0 -0.760718 -1.090808 -0.292973 10 6 0 -1.602505 -0.013358 0.339441 11 1 0 -1.226017 -2.071159 -0.127365 12 1 0 -0.706475 -0.937126 -1.377429 13 1 0 -1.973433 -0.232797 1.342307 14 6 0 -1.863598 1.175777 -0.203878 15 1 0 -2.440789 1.932634 0.321066 16 1 0 -1.482707 1.443671 -1.186484 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1899319 2.4446369 1.8688609 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9552817474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758531. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608837519 A.U. after 11 cycles Convg = 0.5420D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001892467 -0.000083186 0.000049369 2 6 0.002116534 -0.000267983 -0.000674581 3 1 0.000438503 -0.000200563 -0.000019874 4 1 0.001113836 0.000130774 0.000086736 5 1 -0.000271597 -0.000106450 0.000182229 6 6 -0.000210426 -0.000182566 0.000702802 7 1 -0.001097586 0.001184277 -0.000442091 8 1 -0.000095607 -0.000043135 -0.000381075 9 6 0.001384719 -0.001590292 0.001742299 10 6 -0.000690401 0.000839203 -0.000531338 11 1 0.000493333 -0.000086803 -0.000066715 12 1 -0.000290492 0.000299568 -0.000871638 13 1 -0.000167130 -0.000047992 0.000063784 14 6 0.000866894 -0.000238247 0.000260746 15 1 -0.000408355 0.000216009 -0.000118703 16 1 -0.001289757 0.000177385 0.000018049 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116534 RMS 0.000745991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000679014 RMS 0.000245790 Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 23 24 DE= -1.98D-04 DEPred=-7.13D-05 R= 2.77D+00 SS= 1.41D+00 RLast= 4.04D-01 DXNew= 4.7955D+00 1.2124D+00 Trust test= 2.77D+00 RLast= 4.04D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 0 Eigenvalues --- 0.00052 0.00396 0.00805 0.02638 0.02815 Eigenvalues --- 0.03140 0.03505 0.03611 0.04145 0.04607 Eigenvalues --- 0.04822 0.05749 0.06188 0.06579 0.06863 Eigenvalues --- 0.07474 0.08125 0.08673 0.09014 0.09516 Eigenvalues --- 0.10007 0.11112 0.11436 0.12323 0.13170 Eigenvalues --- 0.14073 0.14527 0.15870 0.25306 0.28691 Eigenvalues --- 0.31093 0.33465 0.34556 0.36527 0.36645 Eigenvalues --- 0.36920 0.36966 0.37191 0.40400 0.40591 Eigenvalues --- 0.44995 0.46704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.31683500D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.70747 -5.09036 2.27732 0.31315 -0.20758 Iteration 1 RMS(Cart)= 0.03774125 RMS(Int)= 0.01129404 Iteration 2 RMS(Cart)= 0.00904281 RMS(Int)= 0.00044010 Iteration 3 RMS(Cart)= 0.00005381 RMS(Int)= 0.00043632 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043632 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51995 -0.00024 -0.00307 0.00298 -0.00007 2.51988 R2 2.05413 -0.00006 -0.00035 0.00026 -0.00009 2.05404 R3 2.05581 -0.00004 0.00049 -0.00046 0.00027 2.05608 R4 7.30262 -0.00020 0.13252 0.03648 0.16873 7.47136 R5 7.08787 0.00033 0.21380 0.06562 0.27957 7.36744 R6 2.06368 -0.00009 -0.00077 0.00013 -0.00064 2.06303 R7 2.84382 -0.00036 -0.00015 0.00051 0.00043 2.84425 R8 6.58812 0.00044 0.10920 0.02936 0.13894 6.72705 R9 7.26718 0.00056 0.26349 0.06111 0.32411 7.59129 R10 2.07574 0.00031 0.00211 -0.00078 0.00151 2.07725 R11 2.07382 0.00013 0.00051 0.00003 0.00098 2.07481 R12 2.94740 -0.00040 -0.00460 -0.00217 -0.00704 2.94036 R13 4.12017 -0.00005 -0.01481 0.00084 -0.01383 4.10634 R14 4.13776 -0.00026 -0.00645 -0.00385 -0.01049 4.12728 R15 4.12742 -0.00044 -0.00056 0.00134 0.00147 4.12889 R16 4.96271 0.00018 0.03412 0.01689 0.05112 5.01382 R17 2.84682 -0.00064 0.00111 -0.00065 -0.00055 2.84626 R18 2.07442 0.00000 -0.00045 0.00056 0.00012 2.07453 R19 2.07234 0.00031 -0.00097 0.00095 -0.00032 2.07202 R20 2.06273 0.00001 -0.00064 0.00029 -0.00036 2.06237 R21 2.51937 -0.00011 -0.00122 0.00060 -0.00060 2.51878 R22 2.05411 -0.00007 -0.00049 0.00002 -0.00047 2.05364 R23 2.05482 0.00008 0.00166 -0.00076 0.00136 2.05618 A1 2.12560 0.00005 -0.00164 0.00007 -0.00096 2.12464 A2 2.11926 0.00014 0.00719 0.00108 0.00791 2.12717 A3 1.22520 0.00005 -0.02524 -0.00871 -0.03411 1.19109 A4 2.03790 -0.00017 -0.00446 -0.00119 -0.00654 2.03137 A5 2.08082 0.00010 -0.01171 -0.00549 -0.01695 2.06387 A6 1.84336 0.00009 -0.00160 -0.00205 -0.00320 1.84016 A7 1.66298 0.00039 0.06952 0.01357 0.08273 1.74571 A8 2.07747 -0.00002 -0.00406 0.00049 -0.00293 2.07454 A9 2.19037 -0.00001 0.00090 0.00164 0.00242 2.19279 A10 2.01524 0.00003 0.00299 -0.00217 0.00043 2.01566 A11 1.65298 -0.00024 -0.04714 -0.01804 -0.06448 1.58850 A12 1.46611 0.00002 -0.00832 -0.00180 -0.01086 1.45525 A13 1.91287 -0.00021 0.00393 -0.00171 0.00246 1.91533 A14 1.91642 -0.00008 -0.00354 0.00142 -0.00246 1.91396 A15 1.95161 0.00010 -0.00250 -0.00017 -0.00320 1.94841 A16 1.55784 0.00025 -0.00102 0.00354 0.00232 1.56017 A17 1.85763 0.00044 0.00287 -0.00092 0.00237 1.86000 A18 1.80894 -0.00058 -0.00886 -0.00798 -0.01694 1.79200 A19 2.36954 0.00008 0.00650 0.00542 0.01220 2.38174 A20 1.27041 -0.00016 -0.00846 -0.00635 -0.01534 1.25507 A21 1.93944 0.00043 0.01019 0.00284 0.01313 1.95257 A22 1.91203 -0.00033 0.00208 -0.00067 0.00120 1.91323 A23 0.82761 0.00031 0.00227 -0.00019 0.00227 0.82989 A24 2.37616 0.00068 0.01633 0.00632 0.02268 2.39884 A25 1.50038 -0.00030 0.00325 0.00231 0.00539 1.50577 A26 1.80044 -0.00046 -0.01247 -0.00599 -0.01804 1.78241 A27 1.80176 -0.00036 -0.00162 -0.00654 -0.00812 1.79364 A28 2.36399 0.00028 -0.00544 0.00415 -0.00117 2.36281 A29 1.91617 0.00004 0.00015 -0.00170 -0.00166 1.91451 A30 1.92042 0.00009 -0.00723 0.00037 -0.00693 1.91349 A31 1.87057 -0.00032 0.00139 -0.00249 -0.00106 1.86952 A32 1.42858 0.00001 -0.03670 -0.00657 -0.04267 1.38591 A33 2.25642 0.00017 0.05424 0.01793 0.07162 2.32803 A34 2.01728 0.00000 -0.00447 0.00231 -0.00307 2.01421 A35 2.18497 0.00016 -0.00212 -0.00023 -0.00151 2.18346 A36 2.07966 -0.00017 0.00675 -0.00187 0.00493 2.08458 A37 1.30547 -0.00019 -0.04519 -0.01262 -0.05826 1.24721 A38 2.08704 0.00014 -0.01028 -0.00128 -0.01164 2.07540 A39 1.26805 -0.00022 -0.05898 -0.01602 -0.07482 1.19324 A40 1.85798 0.00017 0.00291 0.00173 0.00492 1.86290 A41 1.57457 0.00025 0.04329 0.01542 0.05787 1.63244 A42 2.12731 0.00005 0.00424 0.00040 0.00541 2.13272 A43 2.11697 0.00013 -0.00417 -0.00148 -0.00605 2.11091 A44 2.03853 -0.00018 -0.00085 0.00112 0.00021 2.03875 A45 1.55548 -0.00026 -0.02226 -0.00787 -0.03047 1.52500 D1 0.00738 -0.00041 -0.00441 -0.00184 -0.00586 0.00152 D2 -3.11815 -0.00015 -0.00162 0.00094 -0.00025 -3.11840 D3 3.11685 0.00018 0.03398 -0.00357 0.03089 -3.13545 D4 -0.00868 0.00043 0.03678 -0.00080 0.03650 0.02782 D5 1.97589 -0.00027 -0.03055 -0.01289 -0.04342 1.93248 D6 -1.14964 -0.00001 -0.02776 -0.01011 -0.03780 -1.18744 D7 0.84001 0.00009 0.03997 0.01277 0.05251 0.89252 D8 2.90597 0.00005 0.02486 0.00694 0.03170 2.93767 D9 2.86654 0.00015 0.03071 0.00966 0.03954 2.90608 D10 -1.35069 0.00011 0.01560 0.00383 0.01873 -1.33196 D11 -2.26486 -0.00056 0.01507 0.00258 0.01777 -2.24709 D12 -0.23020 -0.00020 0.01877 0.00131 0.02064 -0.20956 D13 1.89123 -0.00035 0.01763 0.00511 0.02312 1.91435 D14 2.19916 -0.00001 0.02461 0.00992 0.03477 2.23394 D15 0.89229 -0.00031 0.01784 0.00525 0.02324 0.91553 D16 2.92694 0.00005 0.02154 0.00397 0.02612 2.95306 D17 -1.23481 -0.00010 0.02040 0.00778 0.02859 -1.20621 D18 -0.92687 0.00023 0.02738 0.01259 0.04025 -0.88663 D19 2.50448 -0.00057 -0.03874 -0.01546 -0.05375 2.45073 D20 -1.74405 -0.00021 -0.03503 -0.01674 -0.05088 -1.79493 D21 0.37739 -0.00037 -0.03618 -0.01294 -0.04840 0.32899 D22 0.68532 -0.00003 -0.02920 -0.00812 -0.03675 0.64857 D23 2.70069 0.00011 0.05112 0.01602 0.06807 2.76876 D24 0.69079 0.00006 0.04422 0.01688 0.06131 0.75210 D25 1.77924 0.00004 -0.00822 -0.00258 -0.01095 1.76830 D26 -2.43486 -0.00001 -0.00370 -0.00438 -0.00798 -2.44284 D27 -0.14920 -0.00032 -0.00699 -0.01426 -0.02119 -0.17039 D28 -1.42890 0.00033 0.02042 0.00951 0.03008 -1.39882 D29 2.73392 0.00022 0.01230 0.01023 0.02267 2.75658 D30 2.67620 0.00020 0.04342 0.01926 0.06339 2.73958 D31 -1.49085 0.00004 0.03681 0.01695 0.05467 -1.43619 D32 -1.34637 0.00003 0.05535 0.01221 0.06790 -1.27847 D33 1.74008 -0.00008 0.05927 0.01666 0.07618 1.81626 D34 -1.06902 -0.00009 0.04893 0.00625 0.05488 -1.01413 D35 2.01744 -0.00019 0.05285 0.01071 0.06316 2.08060 D36 0.77157 -0.00007 0.06468 0.01210 0.07700 0.84857 D37 -2.42516 -0.00018 0.06860 0.01655 0.08528 -2.33988 D38 2.82627 -0.00038 0.06216 0.00826 0.07062 2.89689 D39 -0.37046 -0.00049 0.06607 0.01271 0.07890 -0.29157 D40 0.19290 -0.00005 -0.02891 -0.01150 -0.04164 0.15126 D41 -0.09954 -0.00005 -0.02384 -0.01025 -0.03474 -0.13428 D42 -1.82614 -0.00011 0.00788 -0.00293 0.00442 -1.82172 D43 1.28495 0.00005 -0.00759 -0.00123 -0.00964 1.27531 D44 -1.07173 0.00004 -0.03966 -0.01394 -0.05379 -1.12552 D45 -1.36417 0.00004 -0.03459 -0.01269 -0.04689 -1.41106 D46 -3.09076 -0.00002 -0.00286 -0.00537 -0.00773 -3.09849 D47 0.02032 0.00014 -0.01834 -0.00367 -0.02179 -0.00147 D48 2.01291 -0.00006 -0.03594 -0.00922 -0.04544 1.96747 D49 1.72047 -0.00006 -0.03086 -0.00797 -0.03855 1.68193 D50 -0.00612 -0.00012 0.00086 -0.00065 0.00062 -0.00551 D51 3.10496 0.00004 -0.01462 0.00105 -0.01345 3.09151 D52 0.49717 -0.00007 -0.03234 -0.00871 -0.04117 0.45600 D53 -0.71968 0.00007 0.00910 0.00007 0.00948 -0.71020 D54 2.39289 0.00022 -0.00559 0.00168 -0.00376 2.38913 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.220591 0.001800 NO RMS Displacement 0.043035 0.001200 NO Predicted change in Energy=-6.925033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882843 0.167006 1.079414 2 6 0 0.396671 0.589235 -0.088266 3 1 0 1.070202 0.852287 1.902062 4 1 0 1.117379 -0.880103 1.259308 5 1 0 0.184091 1.652261 -0.217169 6 6 0 0.078407 -0.283219 -1.272706 7 1 0 0.558923 0.124011 -2.173584 8 1 0 0.500943 -1.284716 -1.117984 9 6 0 -1.455691 -0.393989 -1.507905 10 6 0 -2.094896 -1.393646 -0.580179 11 1 0 -1.649144 -0.679993 -2.549985 12 1 0 -1.908475 0.592806 -1.354743 13 1 0 -1.893515 -2.441319 -0.810170 14 6 0 -2.820896 -1.086753 0.494673 15 1 0 -3.228339 -1.847821 1.154800 16 1 0 -2.997728 -0.049846 0.773030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333461 0.000000 3 H 1.086951 2.117604 0.000000 4 H 1.088028 2.119984 1.848387 0.000000 5 H 2.091738 1.091710 2.432343 3.076342 0.000000 6 C 2.526319 1.505113 3.514567 2.801219 2.207127 7 H 3.269369 2.142734 4.171653 3.620065 2.510698 8 H 2.661184 2.140767 3.743196 2.489020 3.088316 9 C 3.532376 2.532459 4.422806 3.809785 2.922674 10 C 3.749241 3.222065 4.606905 3.737131 3.821401 11 H 4.505653 3.443307 5.437228 4.712155 3.773883 12 H 3.727986 2.630147 4.421157 4.261281 2.606790 13 H 4.252300 3.866570 5.194965 3.973112 4.628769 14 C 3.953671 3.674438 4.569602 4.017136 4.127816 15 H 4.578977 4.541493 5.130930 4.453388 5.077160 16 H 3.898682 3.559803 4.317014 4.226097 3.741876 6 7 8 9 10 6 C 0.000000 7 H 1.099234 0.000000 8 H 1.097940 1.761297 0.000000 9 C 1.555971 2.184060 2.184914 0.000000 10 C 2.536905 3.447459 2.653201 1.506179 0.000000 11 H 2.184790 2.379844 2.653148 1.097795 2.141993 12 H 2.172982 2.641651 3.063730 1.096465 2.140255 13 H 2.959698 3.801877 2.676921 2.206827 1.091362 14 C 3.489306 4.473112 3.697901 2.520720 1.332879 15 H 4.390368 5.413836 4.403428 3.513675 2.121584 16 H 3.701635 4.621961 4.164316 2.774703 2.109994 11 12 13 14 15 11 H 0.000000 12 H 1.765184 0.000000 13 H 2.487759 3.082645 0.000000 14 C 3.287614 2.659656 2.097023 0.000000 15 H 4.193223 3.741190 2.448490 1.086739 0.000000 16 H 3.641180 2.475255 3.073264 1.088084 1.852470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.998579 1.077747 0.218377 2 6 0 1.548209 -0.026819 -0.377624 3 1 0 2.586125 1.818033 -0.318493 4 1 0 1.802005 1.285092 1.268221 5 1 0 1.779398 -0.188186 -1.432301 6 6 0 0.706416 -1.092459 0.271345 7 1 0 1.158106 -2.079436 0.097659 8 1 0 0.692848 -0.941295 1.358745 9 6 0 -0.750303 -1.085001 -0.275425 10 6 0 -1.586096 -0.010461 0.369079 11 1 0 -1.213063 -2.065779 -0.104892 12 1 0 -0.719475 -0.926944 -1.360001 13 1 0 -1.879702 -0.202392 1.402534 14 6 0 -1.931629 1.140719 -0.207081 15 1 0 -2.504669 1.901238 0.316596 16 1 0 -1.612625 1.377312 -1.220090 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2424199 2.3917957 1.8511538 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6169843557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758531. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609202736 A.U. after 12 cycles Convg = 0.3548D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000404007 0.000300447 -0.000174900 2 6 0.001945074 -0.000528113 -0.000227648 3 1 0.000178407 0.000058525 -0.000027595 4 1 -0.000452351 -0.000178188 -0.000183706 5 1 -0.000743385 0.000027708 0.000161626 6 6 0.000839168 -0.000512767 0.001116773 7 1 -0.001052159 0.000868239 0.000096947 8 1 -0.000229436 0.000035987 -0.000691138 9 6 0.000121001 -0.000793808 0.001896782 10 6 0.000217448 0.000558310 -0.000845516 11 1 0.000681162 -0.000283273 -0.000322778 12 1 -0.000717883 0.000560819 -0.001256855 13 1 -0.000709522 -0.000415836 0.000096262 14 6 0.001832648 0.000621936 0.000786649 15 1 -0.000405921 -0.000046701 -0.000295375 16 1 -0.001908258 -0.000273285 -0.000129529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945074 RMS 0.000754311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000708577 RMS 0.000253228 Search for a local minimum. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 24 25 DE= -3.65D-04 DEPred=-6.93D-05 R= 5.27D+00 SS= 1.41D+00 RLast= 6.08D-01 DXNew= 4.7955D+00 1.8227D+00 Trust test= 5.27D+00 RLast= 6.08D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 0 Eigenvalues --- 0.00041 0.00305 0.00744 0.01948 0.02698 Eigenvalues --- 0.03140 0.03448 0.03616 0.03738 0.04167 Eigenvalues --- 0.04634 0.05611 0.06143 0.06644 0.06802 Eigenvalues --- 0.07383 0.08126 0.08690 0.08976 0.09429 Eigenvalues --- 0.10112 0.10815 0.11541 0.12489 0.12872 Eigenvalues --- 0.13995 0.14623 0.15704 0.25215 0.28298 Eigenvalues --- 0.30545 0.33355 0.34471 0.36521 0.36633 Eigenvalues --- 0.36919 0.36972 0.37120 0.40408 0.40556 Eigenvalues --- 0.44828 0.46351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.93861006D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.83004 -2.79365 -0.93339 3.60220 -1.70521 Iteration 1 RMS(Cart)= 0.05028826 RMS(Int)= 0.02390142 Iteration 2 RMS(Cart)= 0.01862999 RMS(Int)= 0.00118709 Iteration 3 RMS(Cart)= 0.00015725 RMS(Int)= 0.00117806 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00117806 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51988 -0.00049 -0.00166 -0.00016 -0.00113 2.51875 R2 2.05404 0.00005 0.00006 -0.00006 0.00001 2.05405 R3 2.05608 0.00004 0.00051 0.00021 0.00110 2.05718 R4 7.47136 0.00001 0.18005 0.05349 0.23341 7.70477 R5 7.36744 0.00068 0.30430 0.10459 0.40763 7.77507 R6 2.06303 0.00015 -0.00040 -0.00001 -0.00041 2.06262 R7 2.84425 -0.00034 0.00153 -0.00120 0.00038 2.84464 R8 6.72705 0.00054 0.15660 0.04901 0.20724 6.93429 R9 7.59129 -0.00018 0.33205 0.08793 0.41950 8.01078 R10 2.07725 -0.00010 0.00177 -0.00046 0.00230 2.07955 R11 2.07481 -0.00005 0.00068 -0.00063 0.00032 2.07513 R12 2.94036 0.00000 -0.00691 -0.00061 -0.00850 2.93186 R13 4.10634 0.00040 -0.00390 0.00311 -0.00019 4.10615 R14 4.12728 -0.00024 -0.01704 -0.00482 -0.02259 4.10469 R15 4.12889 -0.00019 -0.00545 0.00029 -0.00329 4.12560 R16 5.01382 -0.00001 0.06228 0.01184 0.07410 5.08793 R17 2.84626 -0.00071 -0.00839 0.00321 -0.00775 2.83852 R18 2.07453 0.00026 0.00172 0.00012 0.00184 2.07637 R19 2.07202 0.00032 0.00235 0.00007 0.00173 2.07375 R20 2.06237 0.00025 0.00106 -0.00047 0.00059 2.06297 R21 2.51878 -0.00010 -0.00002 -0.00019 -0.00015 2.51862 R22 2.05364 0.00001 -0.00084 -0.00006 -0.00090 2.05274 R23 2.05618 -0.00020 0.00190 -0.00118 0.00194 2.05813 A1 2.12464 0.00004 0.00319 -0.00239 -0.00068 2.12396 A2 2.12717 -0.00020 0.00652 0.00022 0.00716 2.13433 A3 1.19109 -0.00007 -0.03535 -0.01432 -0.05090 1.14019 A4 2.03137 0.00016 -0.00878 0.00218 -0.00709 2.02427 A5 2.06387 0.00004 -0.01501 -0.00672 -0.02113 2.04274 A6 1.84016 0.00007 0.00074 -0.00188 0.00024 1.84040 A7 1.74571 -0.00012 0.08117 0.01843 0.09767 1.84338 A8 2.07454 0.00007 -0.00187 0.00035 0.00067 2.07521 A9 2.19279 0.00000 0.00418 -0.00081 0.00313 2.19592 A10 2.01566 -0.00007 -0.00249 0.00043 -0.00425 2.01141 A11 1.58850 -0.00025 -0.07435 -0.02482 -0.09790 1.49060 A12 1.45525 -0.00010 -0.01509 -0.00420 -0.02096 1.43429 A13 1.91533 -0.00029 -0.00237 0.00062 -0.00054 1.91479 A14 1.91396 0.00002 0.00418 -0.00076 0.00226 1.91622 A15 1.94841 0.00015 0.00136 0.00165 0.00108 1.94949 A16 1.56017 0.00037 0.01259 0.00703 0.01945 1.57962 A17 1.86000 0.00036 0.00573 0.00032 0.00651 1.86651 A18 1.79200 -0.00063 -0.03125 -0.00970 -0.04130 1.75071 A19 2.38174 0.00007 0.01129 0.00343 0.01391 2.39565 A20 1.25507 -0.00011 -0.01859 -0.00387 -0.02449 1.23058 A21 1.95257 0.00021 0.01893 0.00037 0.01902 1.97159 A22 1.91323 -0.00039 -0.00072 -0.00381 -0.00539 1.90784 A23 0.82989 0.00013 0.00475 0.00036 0.00546 0.83534 A24 2.39884 0.00035 0.03352 0.00401 0.03714 2.43598 A25 1.50577 -0.00025 0.00542 -0.00019 0.00560 1.51137 A26 1.78241 -0.00043 -0.02381 -0.00551 -0.02897 1.75343 A27 1.79364 -0.00047 -0.01740 -0.01092 -0.02869 1.76495 A28 2.36281 0.00031 0.01099 0.00538 0.01532 2.37813 A29 1.91451 0.00005 -0.00326 -0.00205 -0.00461 1.90990 A30 1.91349 0.00035 -0.00642 0.00247 -0.00500 1.90849 A31 1.86952 -0.00036 -0.00983 0.00051 -0.00973 1.85978 A32 1.38591 0.00026 -0.03807 -0.00943 -0.04601 1.33990 A33 2.32803 0.00006 0.07685 0.01916 0.09589 2.42392 A34 2.01421 0.00036 -0.00016 0.00119 -0.00020 2.01401 A35 2.18346 -0.00001 0.00169 -0.00176 0.00028 2.18374 A36 2.08458 -0.00036 -0.00124 0.00071 0.00029 2.08488 A37 1.24721 -0.00011 -0.06034 -0.01669 -0.07827 1.16893 A38 2.07540 0.00014 -0.00665 -0.00292 -0.00998 2.06543 A39 1.19324 -0.00018 -0.07630 -0.02201 -0.09796 1.09528 A40 1.86290 0.00014 0.01123 0.00162 0.01246 1.87536 A41 1.63244 0.00035 0.06323 0.02618 0.08712 1.71956 A42 2.13272 -0.00012 0.00616 -0.00265 0.00313 2.13584 A43 2.11091 0.00026 -0.00722 0.00295 -0.00407 2.10685 A44 2.03875 -0.00012 0.00084 -0.00005 0.00112 2.03987 A45 1.52500 -0.00031 -0.03509 -0.01619 -0.05295 1.47205 D1 0.00152 -0.00022 -0.01786 -0.00125 -0.01832 -0.01680 D2 -3.11840 -0.00003 -0.00034 -0.00007 0.00032 -3.11808 D3 -3.13545 -0.00027 0.01890 -0.00355 0.01649 -3.11896 D4 0.02782 -0.00008 0.03642 -0.00237 0.03513 0.06295 D5 1.93248 -0.00022 -0.05435 -0.01611 -0.06924 1.86324 D6 -1.18744 -0.00002 -0.03683 -0.01493 -0.05060 -1.23804 D7 0.89252 0.00014 0.05308 0.01989 0.07006 0.96258 D8 2.93767 -0.00006 0.03312 0.00964 0.04221 2.97988 D9 2.90608 0.00014 0.04332 0.01260 0.05487 2.96095 D10 -1.33196 -0.00006 0.02336 0.00234 0.02702 -1.30494 D11 -2.24709 -0.00036 0.00610 0.01279 0.01946 -2.22763 D12 -0.20956 -0.00008 0.01403 0.01309 0.02836 -0.18120 D13 1.91435 -0.00010 0.01807 0.01484 0.03426 1.94861 D14 2.23394 0.00020 0.03503 0.02050 0.05635 2.29029 D15 0.91553 -0.00017 0.02301 0.01393 0.03745 0.95298 D16 2.95306 0.00011 0.03093 0.01423 0.04635 2.99941 D17 -1.20621 0.00008 0.03497 0.01599 0.05225 -1.15396 D18 -0.88663 0.00039 0.05194 0.02164 0.07434 -0.81228 D19 2.45073 -0.00049 -0.06709 -0.01584 -0.08174 2.36899 D20 -1.79493 -0.00021 -0.05916 -0.01554 -0.07284 -1.86776 D21 0.32899 -0.00023 -0.05512 -0.01378 -0.06694 0.26205 D22 0.64857 0.00007 -0.03815 -0.00813 -0.04484 0.60373 D23 2.76876 0.00001 0.07594 0.02599 0.10601 2.87476 D24 0.75210 0.00005 0.07050 0.02242 0.09301 0.84510 D25 1.76830 0.00016 -0.00952 -0.00316 -0.01292 1.75538 D26 -2.44284 0.00003 -0.00686 -0.00266 -0.00859 -2.45143 D27 -0.17039 -0.00053 -0.04368 -0.01652 -0.06008 -0.23047 D28 -1.39882 0.00015 0.03866 0.01130 0.05114 -1.34768 D29 2.75658 0.00022 0.03041 0.01630 0.04799 2.80458 D30 2.73958 0.00044 0.08166 0.02159 0.10454 2.84412 D31 -1.43619 0.00020 0.06885 0.01987 0.09015 -1.34604 D32 -1.27847 -0.00002 0.06499 0.01589 0.08263 -1.19584 D33 1.81626 -0.00005 0.07243 0.01954 0.09320 1.90946 D34 -1.01413 -0.00023 0.04620 0.00993 0.05478 -0.95935 D35 2.08060 -0.00026 0.05364 0.01358 0.06535 2.14595 D36 0.84857 -0.00033 0.07463 0.00988 0.08535 0.93393 D37 -2.33988 -0.00036 0.08206 0.01353 0.09592 -2.24396 D38 2.89689 -0.00054 0.05686 0.01075 0.06805 2.96494 D39 -0.29157 -0.00057 0.06430 0.01440 0.07862 -0.21294 D40 0.15126 -0.00007 -0.04663 -0.01520 -0.06304 0.08822 D41 -0.13428 -0.00008 -0.03846 -0.01304 -0.05280 -0.18708 D42 -1.82172 -0.00019 -0.00519 -0.00296 -0.00914 -1.83086 D43 1.27531 0.00012 -0.00627 0.00391 -0.00382 1.27148 D44 -1.12552 0.00000 -0.05306 -0.01762 -0.06955 -1.19507 D45 -1.41106 -0.00001 -0.04488 -0.01546 -0.05932 -1.47038 D46 -3.09849 -0.00012 -0.01162 -0.00538 -0.01566 -3.11415 D47 -0.00147 0.00019 -0.01270 0.00149 -0.01034 -0.01181 D48 1.96747 -0.00001 -0.04522 -0.01383 -0.05859 1.90887 D49 1.68193 -0.00002 -0.03705 -0.01167 -0.04836 1.63357 D50 -0.00551 -0.00013 -0.00378 -0.00159 -0.00470 -0.01021 D51 3.09151 0.00017 -0.00486 0.00528 0.00062 3.09213 D52 0.45600 -0.00013 -0.04492 -0.01404 -0.05897 0.39702 D53 -0.71020 -0.00008 0.00388 -0.00387 0.00253 -0.70768 D54 2.38913 0.00021 0.00316 0.00258 0.00762 2.39675 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.292146 0.001800 NO RMS Displacement 0.061093 0.001200 NO Predicted change in Energy=-1.665199D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947991 0.143699 1.066500 2 6 0 0.400890 0.576068 -0.069400 3 1 0 1.129821 0.812703 1.903663 4 1 0 1.271976 -0.886909 1.200505 5 1 0 0.115438 1.626402 -0.151101 6 6 0 0.082556 -0.271184 -1.272232 7 1 0 0.527956 0.179439 -2.171979 8 1 0 0.532948 -1.265919 -1.156074 9 6 0 -1.447647 -0.409461 -1.487702 10 6 0 -2.086187 -1.388555 -0.544365 11 1 0 -1.642139 -0.719944 -2.523592 12 1 0 -1.916886 0.574647 -1.362847 13 1 0 -1.817369 -2.434693 -0.702744 14 6 0 -2.898456 -1.065688 0.461780 15 1 0 -3.316644 -1.809936 1.133480 16 1 0 -3.143474 -0.024468 0.666703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332865 0.000000 3 H 1.086955 2.116675 0.000000 4 H 1.088612 2.124087 1.844808 0.000000 5 H 2.091435 1.091494 2.431694 3.079147 0.000000 6 C 2.527998 1.505316 3.515378 2.812164 2.204279 7 H 3.265800 2.143432 4.168228 3.614458 2.519488 8 H 2.664417 2.142712 3.746854 2.498655 3.090276 9 C 3.545281 2.529810 4.431522 3.853669 2.893868 10 C 3.761506 3.204822 4.602291 3.817523 3.753901 11 H 4.510367 3.446255 5.443653 4.731684 3.771356 12 H 3.780868 2.654259 4.473162 4.344624 2.589374 13 H 4.174392 3.792951 5.101458 3.944876 4.531285 14 C 4.077187 3.723331 4.672729 4.239125 4.087361 15 H 4.691299 4.578208 5.219431 4.681015 5.023718 16 H 4.114390 3.669470 4.526806 4.530447 3.743619 6 7 8 9 10 6 C 0.000000 7 H 1.100448 0.000000 8 H 1.098109 1.766676 0.000000 9 C 1.551474 2.172107 2.183175 0.000000 10 C 2.545930 3.455644 2.692415 1.502079 0.000000 11 H 2.177581 2.375255 2.626632 1.098769 2.135780 12 H 2.172880 2.605405 3.071176 1.097379 2.133714 13 H 2.935099 3.806953 2.663744 2.203275 1.091675 14 C 3.538993 4.497480 3.798957 2.517133 1.332798 15 H 4.439569 5.446524 4.511914 3.510708 2.122911 16 H 3.771951 4.645331 4.287167 2.768666 2.108382 11 12 13 14 15 11 H 0.000000 12 H 1.760335 0.000000 13 H 2.507301 3.082494 0.000000 14 C 3.257348 2.642620 2.097389 0.000000 15 H 4.167280 3.725212 2.451503 1.086262 0.000000 16 H 3.593839 2.445922 3.072967 1.089113 1.853581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039396 1.072544 0.219341 2 6 0 1.539191 0.005324 -0.403046 3 1 0 2.597396 1.836427 -0.315999 4 1 0 1.946709 1.215174 1.294581 5 1 0 1.682639 -0.092281 -1.480662 6 6 0 0.730747 -1.090285 0.238854 7 1 0 1.173146 -2.068407 -0.003109 8 1 0 0.763957 -0.985511 1.331449 9 6 0 -0.743055 -1.074727 -0.245640 10 6 0 -1.562265 0.003549 0.404328 11 1 0 -1.201680 -2.052945 -0.045522 12 1 0 -0.760325 -0.938076 -1.334341 13 1 0 -1.756183 -0.133874 1.469815 14 6 0 -2.015200 1.096962 -0.208574 15 1 0 -2.584059 1.862084 0.311957 16 1 0 -1.794482 1.277208 -1.259746 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3353417 2.3199811 1.8257357 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1942090206 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758545. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609630920 A.U. after 11 cycles Convg = 0.7011D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003035921 0.000632029 0.000090438 2 6 0.000216174 -0.001029274 -0.000261065 3 1 -0.000232190 0.000267650 0.000014605 4 1 -0.001716566 -0.000350681 -0.000537955 5 1 -0.000482507 0.000222449 0.000374553 6 6 0.001397740 0.000293250 0.000997137 7 1 -0.000561336 -0.000016812 0.000804685 8 1 -0.000041616 0.000179532 -0.000825438 9 6 -0.001616909 0.001041712 -0.000639686 10 6 0.000503559 -0.001255466 0.000847399 11 1 0.000992024 -0.000566597 -0.000294265 12 1 -0.000134689 0.000547832 -0.000916595 13 1 -0.000937864 -0.000455821 0.000039829 14 6 0.001752468 0.001738133 0.000500956 15 1 -0.000304140 -0.000278084 -0.000137240 16 1 -0.001870070 -0.000969855 -0.000057359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003035921 RMS 0.000920675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000817530 RMS 0.000301041 Search for a local minimum. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 25 26 DE= -4.28D-04 DEPred=-1.67D-04 R= 2.57D+00 SS= 1.41D+00 RLast= 8.31D-01 DXNew= 4.7955D+00 2.4940D+00 Trust test= 2.57D+00 RLast= 8.31D-01 DXMaxT set to 2.85D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 0 Eigenvalues --- 0.00028 0.00272 0.00756 0.01606 0.02608 Eigenvalues --- 0.03123 0.03195 0.03437 0.03772 0.04031 Eigenvalues --- 0.04583 0.05522 0.05844 0.06254 0.06551 Eigenvalues --- 0.07185 0.07776 0.08806 0.08984 0.09481 Eigenvalues --- 0.10334 0.10720 0.11773 0.12464 0.12940 Eigenvalues --- 0.13794 0.14624 0.15495 0.25233 0.28883 Eigenvalues --- 0.30566 0.33193 0.34323 0.36524 0.36648 Eigenvalues --- 0.36919 0.36968 0.37062 0.39694 0.40472 Eigenvalues --- 0.44474 0.45873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.68398628D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.58841 -2.79953 1.84918 -0.68198 0.04392 Iteration 1 RMS(Cart)= 0.06685299 RMS(Int)= 0.04636069 Iteration 2 RMS(Cart)= 0.02634150 RMS(Int)= 0.01068617 Iteration 3 RMS(Cart)= 0.00809705 RMS(Int)= 0.00248805 Iteration 4 RMS(Cart)= 0.00002763 RMS(Int)= 0.00248789 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00248789 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51875 -0.00020 -0.00218 0.00089 0.00101 2.51976 R2 2.05405 0.00014 0.00011 0.00024 0.00035 2.05439 R3 2.05718 -0.00011 0.00150 -0.00105 0.00126 2.05843 R4 7.70477 0.00030 0.23711 0.10574 0.34289 8.04765 R5 7.77507 0.00082 0.42243 0.17614 0.59398 8.36905 R6 2.06262 0.00031 0.00004 0.00023 0.00027 2.06289 R7 2.84464 -0.00039 0.00008 -0.00010 0.00025 2.84489 R8 6.93429 0.00070 0.20935 0.08374 0.29771 7.23201 R9 8.01078 -0.00078 0.40069 0.14952 0.54931 8.56010 R10 2.07955 -0.00055 0.00195 -0.00235 0.00165 2.08119 R11 2.07513 -0.00008 -0.00022 0.00038 0.00093 2.07606 R12 2.93186 0.00039 -0.00575 -0.00007 -0.00733 2.92453 R13 4.10615 0.00034 0.00996 -0.00339 0.00759 4.11374 R14 4.10469 -0.00032 -0.02047 -0.00591 -0.02834 4.07635 R15 4.12560 0.00020 -0.00178 -0.00427 -0.00245 4.12315 R16 5.08793 0.00017 0.06164 0.02291 0.08547 5.17340 R17 2.83852 0.00075 -0.01041 0.00554 -0.01128 2.82723 R18 2.07637 0.00026 0.00260 0.00058 0.00319 2.07956 R19 2.07375 0.00013 0.00234 0.00118 0.00207 2.07581 R20 2.06297 0.00020 0.00112 -0.00037 0.00075 2.06372 R21 2.51862 -0.00012 0.00006 0.00047 0.00098 2.51960 R22 2.05274 0.00022 -0.00091 0.00065 -0.00026 2.05248 R23 2.05813 -0.00059 0.00170 -0.00239 0.00266 2.06079 A1 2.12396 -0.00001 -0.00131 0.00168 -0.00134 2.12262 A2 2.13433 -0.00057 0.00366 -0.00326 0.00278 2.13711 A3 1.14019 -0.00008 -0.05677 -0.02630 -0.08557 1.05462 A4 2.02427 0.00060 -0.00376 0.00183 -0.00166 2.02262 A5 2.04274 -0.00008 -0.02286 -0.00687 -0.02849 2.01425 A6 1.84040 -0.00002 -0.00076 0.00258 0.00416 1.84456 A7 1.84338 -0.00060 0.08498 0.02237 0.10315 1.94653 A8 2.07521 -0.00016 0.00385 -0.00336 0.00536 2.08058 A9 2.19592 0.00007 0.00218 -0.00026 0.00141 2.19733 A10 2.01141 0.00009 -0.00660 0.00379 -0.00726 2.00416 A11 1.49060 0.00005 -0.10318 -0.03312 -0.13210 1.35851 A12 1.43429 -0.00007 -0.02329 -0.00861 -0.03476 1.39953 A13 1.91479 -0.00008 -0.00167 0.00092 0.00117 1.91597 A14 1.91622 -0.00001 0.00455 -0.00021 0.00177 1.91798 A15 1.94949 0.00024 0.00110 0.00603 0.00472 1.95421 A16 1.57962 0.00038 0.02198 0.01372 0.03597 1.61559 A17 1.86651 0.00008 0.00563 -0.00091 0.00616 1.87267 A18 1.75071 -0.00042 -0.04156 -0.01466 -0.05708 1.69362 A19 2.39565 0.00004 0.01132 0.00275 0.01239 2.40803 A20 1.23058 0.00015 -0.02348 -0.00590 -0.03327 1.19730 A21 1.97159 -0.00031 0.01342 0.00265 0.01572 1.98731 A22 1.90784 -0.00034 -0.00665 -0.00390 -0.01193 1.89591 A23 0.83534 -0.00009 0.00460 0.00038 0.00586 0.84120 A24 2.43598 -0.00032 0.03054 0.00824 0.03811 2.47408 A25 1.51137 -0.00017 0.00601 0.00262 0.00901 1.52038 A26 1.75343 -0.00030 -0.02540 -0.01455 -0.03877 1.71467 A27 1.76495 -0.00047 -0.03137 -0.01656 -0.04812 1.71684 A28 2.37813 -0.00001 0.01983 0.00284 0.02087 2.39900 A29 1.90990 0.00022 -0.00429 0.00023 -0.00282 1.90708 A30 1.90849 0.00051 -0.00192 0.00242 -0.00142 1.90707 A31 1.85978 0.00001 -0.01141 0.00153 -0.01022 1.84957 A32 1.33990 0.00042 -0.04257 -0.01202 -0.05184 1.28806 A33 2.42392 -0.00009 0.09075 0.03313 0.12366 2.54758 A34 2.01401 0.00049 0.00203 -0.00010 -0.00098 2.01303 A35 2.18374 -0.00015 0.00039 0.00273 0.00489 2.18863 A36 2.08488 -0.00035 -0.00214 -0.00241 -0.00353 2.08135 A37 1.16893 0.00001 -0.07635 -0.02975 -0.10784 1.06110 A38 2.06543 -0.00001 -0.01113 -0.00227 -0.01472 2.05071 A39 1.09528 -0.00012 -0.09377 -0.03726 -0.12966 0.96562 A40 1.87536 0.00003 0.01013 0.00631 0.01522 1.89058 A41 1.71956 0.00034 0.09107 0.03506 0.12090 1.84046 A42 2.13584 -0.00021 -0.00025 -0.00056 -0.00161 2.13424 A43 2.10685 0.00035 -0.00157 0.00288 0.00191 2.10875 A44 2.03987 -0.00014 0.00243 -0.00214 0.00016 2.04002 A45 1.47205 -0.00022 -0.05913 -0.02262 -0.08519 1.38686 D1 -0.01680 0.00013 -0.01634 0.00305 -0.01187 -0.02867 D2 -3.11808 0.00004 0.00278 -0.00253 0.00141 -3.11666 D3 -3.11896 -0.00041 -0.00282 -0.00488 -0.00539 -3.12435 D4 0.06295 -0.00050 0.01629 -0.01046 0.00790 0.07084 D5 1.86324 -0.00001 -0.07228 -0.01892 -0.08907 1.77417 D6 -1.23804 -0.00010 -0.05316 -0.02450 -0.07579 -1.31383 D7 0.96258 0.00017 0.06816 0.03024 0.09204 1.05462 D8 2.97988 -0.00007 0.03868 0.01834 0.05580 3.03568 D9 2.96095 0.00014 0.05116 0.02480 0.07354 3.03449 D10 -1.30494 -0.00009 0.02168 0.01290 0.03731 -1.26763 D11 -2.22763 0.00013 0.03148 0.02667 0.05966 -2.16797 D12 -0.18120 0.00019 0.04002 0.02598 0.06890 -0.11230 D13 1.94861 0.00026 0.04701 0.02579 0.07639 2.02500 D14 2.29029 0.00045 0.06779 0.03718 0.10716 2.39745 D15 0.95298 0.00005 0.04987 0.02141 0.07219 1.02517 D16 2.99941 0.00010 0.05840 0.02072 0.08143 3.08084 D17 -1.15396 0.00018 0.06540 0.02053 0.08891 -1.06505 D18 -0.81228 0.00037 0.08618 0.03192 0.11969 -0.69260 D19 2.36899 0.00005 -0.07633 -0.02098 -0.09415 2.27484 D20 -1.86776 0.00010 -0.06780 -0.02167 -0.08491 -1.95268 D21 0.26205 0.00017 -0.06080 -0.02186 -0.07742 0.18462 D22 0.60373 0.00036 -0.04002 -0.01047 -0.04665 0.55707 D23 2.87476 0.00018 0.10813 0.04557 0.16164 3.03641 D24 0.84510 0.00008 0.09352 0.03395 0.12756 0.97267 D25 1.75538 0.00003 -0.01207 -0.00573 -0.01836 1.73702 D26 -2.45143 -0.00002 -0.00835 -0.00527 -0.01237 -2.46380 D27 -0.23047 -0.00065 -0.06528 -0.03132 -0.09551 -0.32598 D28 -1.34768 0.00013 0.04821 0.02630 0.07679 -1.27089 D29 2.80458 0.00030 0.04925 0.02701 0.07844 2.88302 D30 2.84412 0.00045 0.10681 0.04022 0.14976 2.99389 D31 -1.34604 0.00037 0.08945 0.03503 0.12709 -1.21895 D32 -1.19584 -0.00017 0.08010 0.02039 0.10322 -1.09263 D33 1.90946 -0.00011 0.08955 0.02775 0.11912 2.02858 D34 -0.95935 -0.00043 0.04961 0.00625 0.05370 -0.90565 D35 2.14595 -0.00037 0.05906 0.01361 0.06960 2.21555 D36 0.93393 -0.00065 0.07772 0.01737 0.09654 1.03047 D37 -2.24396 -0.00060 0.08717 0.02473 0.11245 -2.13151 D38 2.96494 -0.00023 0.06055 0.02071 0.08192 3.04686 D39 -0.21294 -0.00018 0.07000 0.02806 0.09782 -0.11512 D40 0.08822 -0.00023 -0.06099 -0.02508 -0.08878 -0.00056 D41 -0.18708 -0.00022 -0.05062 -0.02098 -0.07437 -0.26146 D42 -1.83086 -0.00028 -0.00735 -0.00700 -0.01651 -1.84737 D43 1.27148 -0.00006 0.00658 -0.00146 0.00232 1.27380 D44 -1.19507 -0.00010 -0.06799 -0.02806 -0.09425 -1.28932 D45 -1.47038 -0.00009 -0.05762 -0.02396 -0.07984 -1.55021 D46 -3.11415 -0.00015 -0.01434 -0.00997 -0.02198 -3.13613 D47 -0.01181 0.00007 -0.00042 -0.00443 -0.00315 -0.01495 D48 1.90887 -0.00003 -0.05807 -0.02037 -0.07772 1.83116 D49 1.63357 -0.00002 -0.04770 -0.01628 -0.06330 1.57026 D50 -0.01021 -0.00008 -0.00443 -0.00229 -0.00545 -0.01565 D51 3.09213 0.00014 0.00950 0.00325 0.01339 3.10552 D52 0.39702 -0.00012 -0.05929 -0.02337 -0.08295 0.31407 D53 -0.70768 -0.00013 -0.00400 -0.00005 0.00062 -0.70705 D54 2.39675 0.00007 0.00913 0.00523 0.01843 2.41518 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.386498 0.001800 NO RMS Displacement 0.085061 0.001200 NO Predicted change in Energy=-2.098967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052639 0.116706 1.043234 2 6 0 0.403391 0.554910 -0.035846 3 1 0 1.226545 0.758358 1.903414 4 1 0 1.476502 -0.884901 1.103624 5 1 0 0.013772 1.574602 -0.045589 6 6 0 0.083681 -0.255753 -1.263440 7 1 0 0.488380 0.245373 -2.156746 8 1 0 0.564110 -1.241437 -1.196059 9 6 0 -1.441437 -0.425118 -1.464379 10 6 0 -2.078819 -1.368271 -0.493531 11 1 0 -1.623490 -0.781328 -2.489548 12 1 0 -1.932461 0.554922 -1.393240 13 1 0 -1.727617 -2.400998 -0.546010 14 6 0 -2.997911 -1.037972 0.414158 15 1 0 -3.424254 -1.765071 1.099155 16 1 0 -3.342257 -0.007821 0.511400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333401 0.000000 3 H 1.087138 2.116530 0.000000 4 H 1.089276 2.126738 1.844571 0.000000 5 H 2.095290 1.091636 2.436325 3.083735 0.000000 6 C 2.529496 1.505449 3.516180 2.817582 2.199601 7 H 3.251894 2.145054 4.158478 3.589418 2.539506 8 H 2.664141 2.144479 3.747630 2.499624 3.091364 9 C 3.578003 2.530722 4.456542 3.914129 2.851223 10 C 3.791151 3.173243 4.603620 3.927449 3.638693 11 H 4.522021 3.451729 5.458154 4.746743 3.768815 12 H 3.878049 2.701616 4.570408 4.464129 2.577544 13 H 4.073616 3.679519 4.970742 3.909760 4.369010 14 C 4.258635 3.782676 4.826045 4.529809 4.013370 15 H 4.856622 4.617511 5.352051 4.979170 4.927867 16 H 4.428708 3.827012 4.837218 4.933602 3.751963 6 7 8 9 10 6 C 0.000000 7 H 1.101319 0.000000 8 H 1.098602 1.771796 0.000000 9 C 1.547594 2.157110 2.181878 0.000000 10 C 2.550856 3.458416 2.737646 1.496108 0.000000 11 H 2.166565 2.371681 2.582713 1.100455 2.129767 12 H 2.176895 2.557193 3.081989 1.098473 2.128278 13 H 2.897859 3.808989 2.649369 2.197590 1.092073 14 C 3.594776 4.517826 3.914357 2.515373 1.333314 15 H 4.490602 5.472795 4.631333 3.506957 2.122332 16 H 3.866339 4.675135 4.438122 2.773257 2.111157 11 12 13 14 15 11 H 0.000000 12 H 1.755824 0.000000 13 H 2.532096 3.081756 0.000000 14 C 3.222795 2.634232 2.096046 0.000000 15 H 4.133919 3.717506 2.447355 1.086123 0.000000 16 H 3.543749 2.435541 3.074487 1.090523 1.854753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.118503 1.045595 0.212259 2 6 0 1.521103 0.044897 -0.435564 3 1 0 2.638984 1.838360 -0.319242 4 1 0 2.153085 1.099736 1.299639 5 1 0 1.532084 0.035160 -1.527101 6 6 0 0.750726 -1.082164 0.198968 7 1 0 1.173033 -2.048047 -0.119827 8 1 0 0.844156 -1.029765 1.292335 9 6 0 -0.743282 -1.061263 -0.204208 10 6 0 -1.528852 0.036826 0.440323 11 1 0 -1.191869 -2.031171 0.058562 12 1 0 -0.828022 -0.974903 -1.295997 13 1 0 -1.589109 -0.008979 1.529770 14 6 0 -2.119825 1.044024 -0.203129 15 1 0 -2.675014 1.818829 0.317549 16 1 0 -2.047577 1.133288 -1.287588 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5073734 2.2209812 1.7874876 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6185952271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758267. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610062402 A.U. after 13 cycles Convg = 0.4472D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003206495 0.001556545 -0.000534629 2 6 -0.000927108 -0.001960882 0.000110311 3 1 -0.000318992 0.000152385 -0.000036529 4 1 -0.002036948 -0.000181771 -0.000683939 5 1 0.000370539 0.000385892 0.000891374 6 6 0.001283238 0.001140678 0.000981514 7 1 0.000456960 -0.000688062 0.001287891 8 1 -0.000069564 0.000547321 -0.000988582 9 6 -0.002322354 0.002778709 -0.004160130 10 6 -0.000492685 -0.003570630 0.003463952 11 1 0.000952172 -0.000726124 0.000179438 12 1 0.000835834 0.000541353 -0.000311096 13 1 -0.000889949 -0.000443987 0.000120095 14 6 0.001084232 0.002465432 -0.000507424 15 1 -0.000086587 -0.000182780 0.000131185 16 1 -0.001045282 -0.001814077 0.000056570 ------------------------------------------------------------------- Cartesian Forces: Max 0.004160130 RMS 0.001457913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002935952 RMS 0.000505793 Search for a local minimum. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 26 27 DE= -4.31D-04 DEPred=-2.10D-04 R= 2.06D+00 SS= 1.41D+00 RLast= 1.15D+00 DXNew= 4.7955D+00 3.4523D+00 Trust test= 2.06D+00 RLast= 1.15D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 0 Eigenvalues --- 0.00024 0.00294 0.00784 0.01437 0.02443 Eigenvalues --- 0.02719 0.03110 0.03332 0.03646 0.03877 Eigenvalues --- 0.04468 0.05196 0.05253 0.05901 0.06419 Eigenvalues --- 0.07104 0.07705 0.08851 0.08959 0.09490 Eigenvalues --- 0.10545 0.10991 0.11483 0.12535 0.13068 Eigenvalues --- 0.13721 0.14686 0.15320 0.25218 0.29316 Eigenvalues --- 0.30325 0.32813 0.34409 0.36522 0.36590 Eigenvalues --- 0.36917 0.36963 0.37179 0.39228 0.40325 Eigenvalues --- 0.43709 0.45406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-8.25882695D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.74450 -4.64366 4.03323 -1.84220 0.70814 Iteration 1 RMS(Cart)= 0.02523614 RMS(Int)= 0.00592250 Iteration 2 RMS(Cart)= 0.00043965 RMS(Int)= 0.00590814 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00590814 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00590814 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51976 -0.00093 0.00545 -0.00851 -0.00801 2.51175 R2 2.05439 0.00001 0.00049 -0.00085 -0.00036 2.05404 R3 2.05843 -0.00033 -0.00078 -0.00094 -0.00460 2.05384 R4 8.04765 0.00047 0.03044 0.09018 0.12113 8.16878 R5 8.36905 0.00038 0.03922 0.14014 0.18662 8.55567 R6 2.06289 0.00022 0.00101 -0.00068 0.00033 2.06322 R7 2.84489 -0.00051 -0.00017 -0.00114 -0.00197 2.84292 R8 7.23201 0.00098 0.02007 0.07833 0.08868 7.32069 R9 8.56010 -0.00099 -0.03748 0.12937 0.09585 8.65595 R10 2.08119 -0.00075 -0.00219 -0.00044 -0.00710 2.07409 R11 2.07606 -0.00021 0.00127 -0.00160 -0.00276 2.07329 R12 2.92453 0.00068 0.00469 0.00135 0.00893 2.93346 R13 4.11374 0.00007 0.00555 0.00106 0.00429 4.11802 R14 4.07635 -0.00022 0.00073 0.00307 0.00808 4.08443 R15 4.12315 0.00031 0.00065 -0.00661 -0.01633 4.10682 R16 5.17340 0.00059 -0.01387 0.01269 -0.00169 5.17171 R17 2.82723 0.00294 0.00072 0.00717 0.02310 2.85033 R18 2.07956 -0.00009 0.00056 -0.00077 -0.00022 2.07934 R19 2.07581 -0.00008 -0.00084 0.00117 0.00447 2.08029 R20 2.06372 0.00013 -0.00052 0.00078 0.00026 2.06398 R21 2.51960 -0.00058 0.00195 -0.00237 -0.00152 2.51808 R22 2.05248 0.00024 0.00167 -0.00080 0.00088 2.05335 R23 2.06079 -0.00115 0.00027 -0.00368 -0.01086 2.04993 A1 2.12262 -0.00003 0.00016 0.00128 0.00469 2.12731 A2 2.13711 -0.00065 -0.00901 -0.00111 -0.01574 2.12137 A3 1.05462 0.00005 -0.02016 -0.02025 -0.03562 1.01900 A4 2.02262 0.00070 0.01065 -0.00038 0.01189 2.03450 A5 2.01425 -0.00005 0.00391 0.00044 0.00204 2.01629 A6 1.84456 0.00003 0.00893 0.00796 0.01176 1.85632 A7 1.94653 -0.00084 -0.04402 0.01836 -0.01670 1.92983 A8 2.08058 -0.00078 0.00491 -0.00635 -0.01176 2.06881 A9 2.19733 0.00028 -0.00402 -0.00010 -0.00296 2.19438 A10 2.00416 0.00053 -0.00058 0.00654 0.01544 2.01960 A11 1.35851 0.00063 0.01030 -0.01967 -0.01881 1.33970 A12 1.39953 -0.00012 -0.00856 -0.01196 -0.01292 1.38661 A13 1.91597 -0.00001 0.00388 -0.00538 -0.00690 1.90907 A14 1.91798 -0.00006 -0.00391 0.00527 0.00779 1.92577 A15 1.95421 0.00045 0.00682 0.00432 0.01768 1.97189 A16 1.61559 0.00040 0.01633 0.00944 0.02629 1.64187 A17 1.87267 -0.00012 -0.00319 -0.00136 -0.00787 1.86479 A18 1.69362 -0.00013 -0.00355 -0.00723 -0.00881 1.68481 A19 2.40803 -0.00005 -0.00951 -0.00240 -0.01112 2.39691 A20 1.19730 0.00056 -0.00087 -0.00064 0.00685 1.20415 A21 1.98731 -0.00084 -0.01152 0.00200 -0.00899 1.97832 A22 1.89591 -0.00009 -0.00785 -0.00230 -0.00711 1.88880 A23 0.84120 -0.00026 -0.00139 -0.00047 -0.00376 0.83744 A24 2.47408 -0.00096 -0.01388 0.00336 -0.00975 2.46433 A25 1.52038 0.00010 0.00129 0.00417 0.00514 1.52551 A26 1.71467 -0.00019 -0.00293 -0.00889 -0.01445 1.70022 A27 1.71684 -0.00029 -0.01531 -0.01171 -0.02702 1.68982 A28 2.39900 -0.00039 -0.00234 0.00268 0.00268 2.40168 A29 1.90708 0.00026 0.00533 -0.00367 -0.00096 1.90613 A30 1.90707 0.00060 0.00684 0.00470 0.01644 1.92351 A31 1.84957 0.00050 0.00590 -0.00024 0.00630 1.85587 A32 1.28806 0.00054 0.01929 -0.00735 0.00489 1.29295 A33 2.54758 -0.00023 -0.01014 0.02228 0.01339 2.56097 A34 2.01303 0.00054 -0.00307 0.00277 0.00788 2.02091 A35 2.18863 -0.00023 0.00822 0.00044 0.00301 2.19164 A36 2.08135 -0.00031 -0.00531 -0.00325 -0.01083 2.07052 A37 1.06110 0.00008 -0.00108 -0.02103 -0.01716 1.04394 A38 2.05071 -0.00007 0.00114 -0.00107 0.00242 2.05314 A39 0.96562 -0.00004 0.00631 -0.02528 -0.02247 0.94314 A40 1.89058 -0.00002 0.00055 0.00602 0.00754 1.89812 A41 1.84046 0.00014 -0.00255 0.02386 0.03480 1.87526 A42 2.13424 -0.00018 -0.00725 0.00057 -0.00520 2.12904 A43 2.10875 0.00035 0.01111 0.00147 0.01185 2.12060 A44 2.04002 -0.00017 -0.00384 -0.00191 -0.00649 2.03353 A45 1.38686 -0.00003 -0.01575 -0.01812 -0.02647 1.36040 D1 -0.02867 0.00036 0.01886 -0.00117 0.01430 -0.01437 D2 -3.11666 -0.00008 -0.00115 -0.00356 -0.00750 -3.12417 D3 -3.12435 -0.00012 -0.03147 0.00441 -0.03321 3.12563 D4 0.07084 -0.00056 -0.05148 0.00202 -0.05502 0.01583 D5 1.77417 0.00033 0.01340 -0.01128 -0.00312 1.77105 D6 -1.31383 -0.00011 -0.00662 -0.01367 -0.02493 -1.33876 D7 1.05462 0.00015 -0.00675 0.01870 0.02731 1.08193 D8 3.03568 -0.00001 -0.00058 0.01296 0.01456 3.05025 D9 3.03449 0.00015 0.00045 0.01453 0.02260 3.05709 D10 -1.26763 -0.00001 0.00662 0.00879 0.00986 -1.25777 D11 -2.16797 0.00066 0.04144 0.02505 0.06320 -2.10477 D12 -0.11230 0.00047 0.03762 0.02332 0.05409 -0.05821 D13 2.02500 0.00061 0.03565 0.02392 0.05156 2.07656 D14 2.39745 0.00066 0.03892 0.02980 0.06370 2.46114 D15 1.02517 0.00027 0.02167 0.02309 0.04265 1.06782 D16 3.08084 0.00009 0.01786 0.02137 0.03354 3.11438 D17 -1.06505 0.00022 0.01588 0.02196 0.03101 -1.03404 D18 -0.69260 0.00027 0.01915 0.02785 0.04315 -0.64945 D19 2.27484 0.00075 0.02483 -0.00829 0.00801 2.28285 D20 -1.95268 0.00057 0.02101 -0.01001 -0.00110 -1.95378 D21 0.18462 0.00071 0.01903 -0.00942 -0.00363 0.18099 D22 0.55707 0.00075 0.02230 -0.00353 0.00850 0.56558 D23 3.03641 0.00059 0.02628 0.04207 0.05161 3.08802 D24 0.97267 0.00018 -0.00073 0.02489 0.02414 0.99681 D25 1.73702 -0.00012 -0.00139 -0.00008 0.00042 1.73744 D26 -2.46380 -0.00024 -0.00057 -0.00439 -0.00818 -2.47199 D27 -0.32598 -0.00072 -0.02208 -0.02234 -0.04712 -0.37310 D28 -1.27089 0.00010 0.01623 0.00971 0.02070 -1.25019 D29 2.88302 0.00039 0.02318 0.01476 0.03297 2.91598 D30 2.99389 0.00044 0.00994 0.03541 0.03754 3.03142 D31 -1.21895 0.00059 0.00823 0.02881 0.03139 -1.18755 D32 -1.09263 -0.00023 -0.01874 0.02246 -0.00244 -1.09506 D33 2.02858 -0.00022 -0.01536 0.02054 0.00159 2.03017 D34 -0.90565 -0.00047 -0.03689 0.01313 -0.01788 -0.92354 D35 2.21555 -0.00047 -0.03351 0.01121 -0.01386 2.20169 D36 1.03047 -0.00072 -0.03296 0.01816 -0.01829 1.01218 D37 -2.13151 -0.00071 -0.02958 0.01625 -0.01427 -2.14578 D38 3.04686 0.00036 -0.01870 0.01845 -0.00199 3.04486 D39 -0.11512 0.00036 -0.01533 0.01653 0.00203 -0.11310 D40 -0.00056 -0.00032 -0.00645 -0.01499 -0.01302 -0.01359 D41 -0.26146 -0.00027 -0.00602 -0.01082 -0.00967 -0.27113 D42 -1.84737 -0.00033 -0.01228 -0.00295 -0.00978 -1.85715 D43 1.27380 -0.00035 0.00274 0.00500 0.01562 1.28943 D44 -1.28932 0.00004 0.00262 -0.01176 -0.01270 -1.30202 D45 -1.55021 0.00009 0.00305 -0.00759 -0.00935 -1.55956 D46 -3.13613 0.00002 -0.00322 0.00028 -0.00946 3.13760 D47 -0.01495 0.00001 0.01181 0.00823 0.01594 0.00099 D48 1.83116 0.00006 0.00613 -0.01368 -0.00837 1.82279 D49 1.57026 0.00011 0.00656 -0.00950 -0.00502 1.56524 D50 -0.01565 0.00004 0.00030 -0.00164 -0.00512 -0.02077 D51 3.10552 0.00002 0.01532 0.00632 0.02028 3.12580 D52 0.31407 -0.00016 -0.00249 -0.01983 -0.02195 0.29212 D53 -0.70705 -0.00017 0.00059 -0.00298 -0.01375 -0.72080 D54 2.41518 -0.00019 0.01475 0.00459 0.01033 2.42551 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.101174 0.001800 NO RMS Displacement 0.025337 0.001200 NO Predicted change in Energy=-1.849410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096796 0.124829 1.029689 2 6 0 0.402030 0.556030 -0.018185 3 1 0 1.280083 0.755330 1.895907 4 1 0 1.510017 -0.879827 1.063538 5 1 0 -0.003611 1.569395 0.006226 6 6 0 0.079472 -0.246708 -1.248963 7 1 0 0.496561 0.255694 -2.131160 8 1 0 0.551174 -1.235723 -1.193640 9 6 0 -1.446096 -0.425921 -1.473076 10 6 0 -2.088991 -1.366941 -0.485035 11 1 0 -1.601307 -0.809859 -2.492513 12 1 0 -1.936791 0.558773 -1.435062 13 1 0 -1.734505 -2.399660 -0.512542 14 6 0 -3.020697 -1.035238 0.407983 15 1 0 -3.447836 -1.763723 1.091747 16 1 0 -3.395525 -0.020249 0.485683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329163 0.000000 3 H 1.086950 2.115289 0.000000 4 H 1.086844 2.111740 1.849175 0.000000 5 H 2.084501 1.091810 2.425174 3.067192 0.000000 6 C 2.522943 1.504409 3.512229 2.791946 2.209215 7 H 3.219996 2.136305 4.132894 3.538729 2.558202 8 H 2.663079 2.148096 3.747119 2.478083 3.100991 9 C 3.610188 2.548824 4.491932 3.921613 2.872348 10 C 3.830014 3.181345 4.639352 3.948192 3.634862 11 H 4.534237 3.464291 5.478180 4.725540 3.802259 12 H 3.932678 2.734527 4.634897 4.493669 2.614547 13 H 4.094849 3.680391 4.984208 3.914185 4.361022 14 C 4.322734 3.798528 4.890477 4.580532 4.006037 15 H 4.921805 4.629760 5.417151 5.036107 4.914338 16 H 4.527466 3.873940 4.944853 5.013695 3.776498 6 7 8 9 10 6 C 0.000000 7 H 1.097562 0.000000 8 H 1.097139 1.762456 0.000000 9 C 1.552321 2.161385 2.173235 0.000000 10 C 2.557488 3.468105 2.736752 1.508330 0.000000 11 H 2.165311 2.380552 2.549824 1.100341 2.139659 12 H 2.179163 2.549041 3.077088 1.100840 2.152694 13 H 2.909988 3.827334 2.653860 2.213922 1.092210 14 C 3.602541 4.526020 3.919650 2.527651 1.332510 15 H 4.496906 5.479365 4.636147 3.517812 2.118994 16 H 3.890487 4.698122 4.458019 2.793132 2.112559 11 12 13 14 15 11 H 0.000000 12 H 1.761791 0.000000 13 H 2.542733 3.105525 0.000000 14 C 3.237026 2.666934 2.088852 0.000000 15 H 4.143241 3.749934 2.431802 1.086587 0.000000 16 H 3.565439 2.480410 3.068719 1.084775 1.846551 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.161177 1.021836 0.213187 2 6 0 1.519870 0.059250 -0.441662 3 1 0 2.685845 1.819032 -0.307065 4 1 0 2.185761 1.051690 1.299343 5 1 0 1.514089 0.085483 -1.533142 6 6 0 0.750624 -1.069804 0.188213 7 1 0 1.183829 -2.027133 -0.128799 8 1 0 0.837904 -1.027695 1.281064 9 6 0 -0.752529 -1.069470 -0.199384 10 6 0 -1.535611 0.047476 0.444257 11 1 0 -1.185564 -2.035304 0.101273 12 1 0 -0.844937 -1.016409 -1.295055 13 1 0 -1.584370 0.026339 1.535174 14 6 0 -2.141444 1.042384 -0.202820 15 1 0 -2.694768 1.817027 0.321042 16 1 0 -2.110309 1.116935 -1.284582 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5606698 2.1786474 1.7657898 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1091280073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758559. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610353076 A.U. after 12 cycles Convg = 0.4210D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002367609 -0.001229279 0.002981541 2 6 -0.003042997 0.000718338 -0.001934598 3 1 0.000239497 -0.000053080 -0.000131824 4 1 0.000607426 -0.000965983 0.000377387 5 1 -0.000008359 0.000245776 -0.001102362 6 6 -0.002195199 -0.000378024 0.000718040 7 1 0.000458972 0.000628046 -0.001191063 8 1 0.001416671 0.000153877 0.000365897 9 6 -0.000993175 0.000623213 0.000478972 10 6 0.001170529 0.001103611 -0.000601945 11 1 0.000406450 -0.000271412 0.000440712 12 1 0.000140030 -0.001906504 0.000534456 13 1 0.000306349 0.000336482 -0.000825063 14 6 0.000044613 -0.001078602 -0.000567174 15 1 0.000352438 -0.000132102 0.000303435 16 1 -0.001270854 0.002205643 0.000153588 ------------------------------------------------------------------- Cartesian Forces: Max 0.003042997 RMS 0.001118295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003581345 RMS 0.000558239 Search for a local minimum. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 27 28 DE= -2.91D-04 DEPred=-1.85D-04 R= 1.57D+00 SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D+00 1.0231D+00 Trust test= 1.57D+00 RLast= 3.41D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00024 0.00302 0.00793 0.01244 0.01987 Eigenvalues --- 0.02592 0.02951 0.03328 0.03525 0.03837 Eigenvalues --- 0.04427 0.05057 0.05109 0.05882 0.06331 Eigenvalues --- 0.07001 0.07523 0.08636 0.09151 0.09600 Eigenvalues --- 0.10597 0.10781 0.11476 0.12470 0.12855 Eigenvalues --- 0.13659 0.14401 0.15249 0.25072 0.27854 Eigenvalues --- 0.30448 0.32536 0.34073 0.36453 0.36536 Eigenvalues --- 0.36794 0.36917 0.36986 0.38703 0.40486 Eigenvalues --- 0.44764 0.45724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-7.74249741D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.72563 2.07275 -4.18905 3.53444 -1.14376 Iteration 1 RMS(Cart)= 0.04572183 RMS(Int)= 0.02119219 Iteration 2 RMS(Cart)= 0.01634334 RMS(Int)= 0.00099852 Iteration 3 RMS(Cart)= 0.00010097 RMS(Int)= 0.00099428 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00099428 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51175 0.00358 0.00663 -0.00033 0.00883 2.52059 R2 2.05404 -0.00010 0.00061 -0.00121 -0.00060 2.05344 R3 2.05384 0.00073 0.00119 0.00121 0.00291 2.05675 R4 8.16878 -0.00007 0.21838 0.02856 0.24720 8.41598 R5 8.55567 0.00121 0.36224 0.04451 0.40375 8.95942 R6 2.06322 0.00021 0.00063 -0.00021 0.00042 2.06364 R7 2.84292 -0.00064 0.00057 -0.00152 -0.00126 2.84166 R8 7.32069 -0.00110 0.17454 0.02128 0.19763 7.51831 R9 8.65595 0.00037 0.32940 0.03974 0.36926 9.02521 R10 2.07409 0.00115 0.00115 0.00289 0.00336 2.07745 R11 2.07329 0.00011 0.00279 -0.00102 0.00026 2.07355 R12 2.93346 -0.00054 -0.00337 -0.00244 -0.00474 2.92872 R13 4.11802 -0.00057 -0.00289 0.00160 -0.00098 4.11704 R14 4.08443 0.00030 -0.01117 0.00417 -0.00669 4.07774 R15 4.10682 0.00041 0.00960 -0.00072 0.00726 4.11408 R16 5.17171 -0.00037 0.03549 0.00417 0.04121 5.21292 R17 2.85033 -0.00148 -0.00874 0.00101 -0.00802 2.84231 R18 2.07934 -0.00037 0.00152 -0.00170 -0.00018 2.07916 R19 2.08029 -0.00116 -0.00200 -0.00216 -0.00474 2.07554 R20 2.06398 -0.00020 -0.00054 0.00033 -0.00021 2.06377 R21 2.51808 0.00067 0.00186 -0.00082 0.00199 2.52007 R22 2.05335 0.00014 0.00090 -0.00064 0.00026 2.05361 R23 2.04993 0.00192 0.00468 0.00179 0.00676 2.05669 A1 2.12731 0.00005 -0.00317 0.00055 -0.00441 2.12290 A2 2.12137 0.00003 0.00125 0.00065 0.00217 2.12353 A3 1.01900 -0.00032 -0.06145 -0.00801 -0.07044 0.94857 A4 2.03450 -0.00008 0.00323 -0.00119 0.00217 2.03667 A5 2.01629 0.00019 -0.02066 0.00527 -0.01462 2.00167 A6 1.85632 0.00007 0.00002 0.00679 0.00641 1.86273 A7 1.92983 0.00029 0.05121 0.00504 0.05567 1.98551 A8 2.06881 0.00087 0.00793 -0.00083 0.00759 2.07640 A9 2.19438 -0.00050 -0.00136 0.00025 -0.00116 2.19322 A10 2.01960 -0.00037 -0.00665 0.00074 -0.00613 2.01346 A11 1.33970 -0.00051 -0.07210 -0.00180 -0.07284 1.26686 A12 1.38661 0.00040 -0.02129 -0.00469 -0.02517 1.36144 A13 1.90907 0.00005 0.00810 -0.00505 0.00176 1.91083 A14 1.92577 -0.00026 -0.00717 -0.00040 -0.00820 1.91757 A15 1.97189 -0.00013 -0.00262 0.00335 0.00309 1.97498 A16 1.64187 -0.00004 0.01363 0.00506 0.02023 1.66210 A17 1.86479 -0.00018 0.00037 -0.00269 -0.00131 1.86348 A18 1.68481 0.00025 -0.02089 0.00125 -0.02078 1.66403 A19 2.39691 0.00022 0.00603 0.00041 0.00804 2.40495 A20 1.20415 -0.00064 -0.02072 -0.00238 -0.02310 1.18105 A21 1.97832 0.00001 0.00027 0.00003 0.00036 1.97868 A22 1.88880 -0.00003 -0.00526 -0.00088 -0.00582 1.88298 A23 0.83744 0.00014 0.00112 -0.00086 0.00025 0.83770 A24 2.46433 0.00028 0.00836 0.00028 0.00924 2.47357 A25 1.52551 -0.00015 0.00758 0.00235 0.00933 1.53484 A26 1.70022 0.00051 -0.01711 0.00147 -0.01560 1.68463 A27 1.68982 -0.00005 -0.01982 -0.00473 -0.02444 1.66538 A28 2.40168 0.00039 -0.00116 0.00369 0.00442 2.40610 A29 1.90613 -0.00019 0.00431 -0.00373 0.00105 1.90718 A30 1.92351 -0.00059 -0.00304 -0.00124 -0.00478 1.91873 A31 1.85587 0.00028 0.00195 0.00213 0.00466 1.86053 A32 1.29295 -0.00044 -0.03337 -0.00137 -0.03565 1.25730 A33 2.56097 -0.00017 0.07140 0.00371 0.07608 2.63705 A34 2.02091 -0.00048 -0.00697 0.00017 -0.00627 2.01463 A35 2.19164 -0.00010 0.00559 -0.00144 0.00303 2.19467 A36 2.07052 0.00058 0.00156 0.00126 0.00335 2.07387 A37 1.04394 0.00008 -0.06874 -0.00474 -0.07234 0.97159 A38 2.05314 -0.00044 -0.01659 -0.00135 -0.01757 2.03557 A39 0.94314 0.00005 -0.07840 -0.00580 -0.08308 0.86006 A40 1.89812 -0.00047 0.00114 0.00068 0.00195 1.90007 A41 1.87526 0.00043 0.06579 0.00740 0.07254 1.94780 A42 2.12904 -0.00012 -0.00275 0.00057 -0.00426 2.12478 A43 2.12060 0.00011 0.00299 0.00154 0.00630 2.12691 A44 2.03353 0.00001 -0.00038 -0.00212 -0.00205 2.03148 A45 1.36040 -0.00040 -0.05420 -0.00623 -0.06136 1.29904 D1 -0.01437 -0.00006 0.01181 0.00076 0.01251 -0.00185 D2 -3.12417 -0.00014 0.00355 -0.00595 -0.00285 -3.12702 D3 3.12563 -0.00014 -0.00467 0.00500 0.00041 3.12604 D4 0.01583 -0.00022 -0.01293 -0.00172 -0.01495 0.00087 D5 1.77105 0.00000 -0.04346 0.00320 -0.03954 1.73150 D6 -1.33876 -0.00008 -0.05172 -0.00352 -0.05490 -1.39366 D7 1.08193 0.00008 0.05060 0.00629 0.05690 1.13882 D8 3.05025 0.00014 0.03171 0.00600 0.03861 3.08886 D9 3.05709 -0.00004 0.04011 0.00244 0.04304 3.10013 D10 -1.25777 0.00002 0.02122 0.00215 0.02475 -1.23301 D11 -2.10477 -0.00016 0.06376 0.01166 0.07572 -2.02905 D12 -0.05821 -0.00049 0.06487 0.00512 0.07038 0.01217 D13 2.07656 -0.00004 0.06776 0.00921 0.07693 2.15349 D14 2.46114 -0.00042 0.08028 0.00910 0.09025 2.55140 D15 1.06782 -0.00025 0.05519 0.00513 0.06063 1.12845 D16 3.11438 -0.00059 0.05629 -0.00140 0.05529 -3.11352 D17 -1.03404 -0.00013 0.05919 0.00269 0.06184 -0.97220 D18 -0.64945 -0.00051 0.07171 0.00257 0.07516 -0.57429 D19 2.28285 -0.00048 -0.03757 0.00000 -0.03844 2.24441 D20 -1.95378 -0.00082 -0.03646 -0.00653 -0.04378 -1.99756 D21 0.18099 -0.00036 -0.03357 -0.00244 -0.03723 0.14376 D22 0.56558 -0.00074 -0.02105 -0.00256 -0.02390 0.54167 D23 3.08802 -0.00058 0.10097 0.01016 0.11143 -3.08373 D24 0.99681 -0.00021 0.07056 0.00695 0.07844 1.07525 D25 1.73744 0.00018 -0.01477 0.00320 -0.01183 1.72561 D26 -2.47199 -0.00001 -0.00859 -0.00466 -0.01496 -2.48695 D27 -0.37310 0.00039 -0.03943 -0.00591 -0.04582 -0.41892 D28 -1.25019 -0.00006 0.04457 0.00141 0.04799 -1.20221 D29 2.91598 0.00020 0.04322 0.00674 0.05051 2.96650 D30 3.03142 -0.00070 0.08161 0.00671 0.08986 3.12128 D31 -1.18755 -0.00038 0.06694 0.00877 0.07599 -1.11156 D32 -1.09506 -0.00017 0.06643 0.00439 0.06980 -1.02527 D33 2.03017 -0.00002 0.07811 0.00386 0.08156 2.11173 D34 -0.92354 -0.00002 0.03330 0.00162 0.03668 -0.88686 D35 2.20169 0.00012 0.04498 0.00108 0.04844 2.25014 D36 1.01218 -0.00033 0.06266 0.00064 0.06337 1.07555 D37 -2.14578 -0.00019 0.07435 0.00010 0.07514 -2.07064 D38 3.04486 -0.00044 0.06594 0.00032 0.06687 3.11173 D39 -0.11310 -0.00030 0.07763 -0.00021 0.07864 -0.03446 D40 -0.01359 -0.00035 -0.05302 -0.00518 -0.05605 -0.06963 D41 -0.27113 -0.00041 -0.04460 -0.00397 -0.04678 -0.31791 D42 -1.85715 0.00012 -0.00011 -0.00094 -0.00075 -1.85789 D43 1.28943 0.00013 -0.00201 0.00154 0.00037 1.28979 D44 -1.30202 -0.00056 -0.06125 -0.00163 -0.06197 -1.36399 D45 -1.55956 -0.00062 -0.05283 -0.00042 -0.05270 -1.61226 D46 3.13760 -0.00009 -0.00834 0.00261 -0.00667 3.13094 D47 0.00099 -0.00008 -0.01025 0.00509 -0.00555 -0.00456 D48 1.82279 -0.00042 -0.04936 -0.00219 -0.04992 1.77287 D49 1.56524 -0.00049 -0.04094 -0.00098 -0.04065 1.52459 D50 -0.02077 0.00005 0.00355 0.00205 0.00538 -0.01539 D51 3.12580 0.00006 0.00164 0.00453 0.00649 3.13229 D52 0.29212 0.00035 -0.04926 -0.00543 -0.05469 0.23743 D53 -0.72080 0.00007 0.00969 -0.00250 0.00624 -0.71456 D54 2.42551 0.00008 0.00778 -0.00016 0.00731 2.43282 Item Value Threshold Converged? Maximum Force 0.003581 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.257733 0.001800 NO RMS Displacement 0.056331 0.001200 NO Predicted change in Energy=-1.587404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.172029 0.114774 1.009147 2 6 0 0.396856 0.535838 0.008680 3 1 0 1.351010 0.727816 1.888304 4 1 0 1.646404 -0.864628 0.991225 5 1 0 -0.069140 1.520934 0.079183 6 6 0 0.074177 -0.241676 -1.237351 7 1 0 0.481061 0.283773 -2.113078 8 1 0 0.563331 -1.223239 -1.201600 9 6 0 -1.447745 -0.430743 -1.460802 10 6 0 -2.089300 -1.346259 -0.454565 11 1 0 -1.592413 -0.842708 -2.470700 12 1 0 -1.945341 0.548306 -1.447043 13 1 0 -1.680630 -2.358191 -0.413723 14 6 0 -3.086284 -1.021755 0.369519 15 1 0 -3.508620 -1.740436 1.066726 16 1 0 -3.524621 -0.025603 0.376674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333837 0.000000 3 H 1.086634 2.116660 0.000000 4 H 1.088384 2.118506 1.851455 0.000000 5 H 2.093471 1.092033 2.432854 3.076657 0.000000 6 C 2.525686 1.503743 3.512825 2.797591 2.204676 7 H 3.202232 2.138337 4.118865 3.509066 2.576684 8 H 2.654843 2.141692 3.738256 2.471867 3.093689 9 C 3.641627 2.548767 4.515728 3.971706 2.842737 10 C 3.861778 3.152437 4.650435 4.034570 3.547778 11 H 4.546234 3.464810 5.489190 4.740816 3.795929 12 H 3.992344 2.757748 4.692834 4.565322 2.606819 13 H 4.034572 3.587447 4.900368 3.908166 4.229358 14 C 4.453544 3.832568 5.005726 4.775934 3.956353 15 H 5.035235 4.642589 5.512101 5.229437 4.841674 16 H 4.741123 3.978520 5.159887 5.274574 3.797450 6 7 8 9 10 6 C 0.000000 7 H 1.099341 0.000000 8 H 1.097277 1.763136 0.000000 9 C 1.549814 2.157844 2.177077 0.000000 10 C 2.552153 3.466183 2.758559 1.504086 0.000000 11 H 2.158683 2.386661 2.530347 1.100245 2.136647 12 H 2.178645 2.530022 3.080918 1.098330 2.143621 13 H 2.870077 3.813226 2.635190 2.205825 1.092101 14 C 3.630299 4.538023 3.978531 2.526693 1.333565 15 H 4.515694 5.488728 4.689732 3.514385 2.117587 16 H 3.950077 4.726528 4.542756 2.802475 2.120197 11 12 13 14 15 11 H 0.000000 12 H 1.762769 0.000000 13 H 2.556487 3.096053 0.000000 14 C 3.214118 2.658334 2.091744 0.000000 15 H 4.122033 3.741820 2.432056 1.086723 0.000000 16 H 3.536754 2.479806 3.076686 1.088352 1.848535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.227885 0.990575 0.201724 2 6 0 1.502047 0.085788 -0.456791 3 1 0 2.732741 1.802075 -0.315346 4 1 0 2.333587 0.960086 1.284534 5 1 0 1.413872 0.166807 -1.542239 6 6 0 0.753405 -1.059732 0.166556 7 1 0 1.179508 -2.010451 -0.184329 8 1 0 0.880077 -1.039073 1.256301 9 6 0 -0.757627 -1.059788 -0.177980 10 6 0 -1.514656 0.073551 0.458199 11 1 0 -1.181817 -2.016190 0.162458 12 1 0 -0.885637 -1.030182 -1.268423 13 1 0 -1.472292 0.112027 1.548799 14 6 0 -2.208210 1.008979 -0.191687 15 1 0 -2.740746 1.795738 0.335934 16 1 0 -2.276353 1.022927 -1.277814 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7274442 2.1141821 1.7381859 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7550178692 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758559. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610594555 A.U. after 12 cycles Convg = 0.2414D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001328063 0.000144975 -0.000779509 2 6 0.000098577 -0.000447213 0.001096041 3 1 0.000658850 -0.000020037 -0.000031570 4 1 0.000206652 0.000148678 0.000083492 5 1 0.000379006 0.000182076 0.000016368 6 6 -0.000916229 0.000055393 0.000323973 7 1 0.000341158 0.000304283 -0.000325684 8 1 0.000669671 -0.000202256 -0.000274630 9 6 0.000329997 0.000101335 0.000014799 10 6 -0.000503719 0.000005643 0.000531089 11 1 -0.000124156 -0.000053019 0.000136440 12 1 -0.000087610 -0.000226196 -0.000025114 13 1 -0.000082170 0.000015538 -0.000104385 14 6 0.000102602 -0.000130228 -0.000669983 15 1 0.000211484 0.000060248 0.000304498 16 1 0.000043951 0.000060781 -0.000295825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328063 RMS 0.000402986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000815207 RMS 0.000145841 Search for a local minimum. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 28 29 DE= -2.41D-04 DEPred=-1.59D-04 R= 1.52D+00 SS= 1.41D+00 RLast= 7.75D-01 DXNew= 5.0454D+00 2.3244D+00 Trust test= 1.52D+00 RLast= 7.75D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00022 0.00326 0.00813 0.01233 0.01744 Eigenvalues --- 0.02474 0.02862 0.03230 0.03403 0.03721 Eigenvalues --- 0.04183 0.04788 0.04896 0.05851 0.06259 Eigenvalues --- 0.06963 0.07534 0.08337 0.09063 0.09710 Eigenvalues --- 0.10370 0.10987 0.11425 0.12435 0.13259 Eigenvalues --- 0.13521 0.14266 0.15422 0.24946 0.27886 Eigenvalues --- 0.30193 0.32215 0.34290 0.36237 0.36537 Eigenvalues --- 0.36765 0.36907 0.36956 0.38391 0.40475 Eigenvalues --- 0.44442 0.50519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-8.44395288D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36650 -0.15880 -0.28649 0.58726 -0.50848 Iteration 1 RMS(Cart)= 0.04705380 RMS(Int)= 0.01857853 Iteration 2 RMS(Cart)= 0.01371506 RMS(Int)= 0.00492663 Iteration 3 RMS(Cart)= 0.00007231 RMS(Int)= 0.00492605 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00492605 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52059 -0.00082 0.00092 -0.00251 0.00489 2.52548 R2 2.05344 0.00007 -0.00032 0.00008 -0.00023 2.05320 R3 2.05675 -0.00005 0.00057 -0.00053 0.00231 2.05906 R4 8.41598 -0.00009 0.20743 0.01511 0.22270 8.63868 R5 8.95942 -0.00007 0.34721 0.02793 0.36533 9.32475 R6 2.06364 0.00000 -0.00001 -0.00023 -0.00023 2.06341 R7 2.84166 0.00018 -0.00069 0.00119 0.00105 2.84271 R8 7.51831 0.00000 0.17277 0.00632 0.18978 7.70809 R9 9.02521 0.00004 0.32527 0.02442 0.34624 9.37145 R10 2.07745 0.00039 0.00079 0.00201 0.00642 2.08387 R11 2.07355 0.00022 -0.00039 0.00231 0.00434 2.07789 R12 2.92872 -0.00015 -0.00362 -0.00230 -0.00815 2.92057 R13 4.11704 -0.00004 -0.00016 -0.00246 -0.00108 4.11596 R14 4.07774 0.00017 -0.01003 0.00092 -0.01298 4.06475 R15 4.11408 0.00013 -0.00221 0.00513 0.01091 4.12499 R16 5.21292 0.00019 0.04570 0.02021 0.06792 5.28084 R17 2.84231 -0.00006 -0.00119 -0.00098 -0.01470 2.82761 R18 2.07916 -0.00009 0.00057 -0.00034 0.00023 2.07940 R19 2.07554 -0.00010 -0.00009 -0.00029 -0.00346 2.07208 R20 2.06377 -0.00005 0.00022 -0.00057 -0.00035 2.06342 R21 2.52007 -0.00046 0.00026 -0.00115 0.00112 2.52119 R22 2.05361 0.00007 -0.00016 0.00010 -0.00006 2.05355 R23 2.05669 0.00005 0.00100 0.00066 0.00843 2.06512 A1 2.12290 0.00009 -0.00088 0.00046 -0.00278 2.12012 A2 2.12353 0.00012 0.00095 -0.00056 0.00526 2.12879 A3 0.94857 -0.00009 -0.05235 -0.00705 -0.06319 0.88538 A4 2.03667 -0.00021 -0.00021 0.00009 -0.00244 2.03424 A5 2.00167 0.00036 -0.01344 0.00038 -0.01050 1.99117 A6 1.86273 0.00036 0.00458 0.00354 0.01136 1.87409 A7 1.98551 0.00009 0.05847 0.00429 0.05498 2.04048 A8 2.07640 -0.00011 0.00025 -0.00105 0.00789 2.08429 A9 2.19322 0.00006 0.00044 0.00030 -0.00099 2.19223 A10 2.01346 0.00005 -0.00063 0.00086 -0.00680 2.00666 A11 1.26686 0.00012 -0.06997 -0.00305 -0.06316 1.20370 A12 1.36144 -0.00020 -0.01983 -0.00209 -0.02643 1.33502 A13 1.91083 -0.00010 -0.00115 -0.00057 0.00177 1.91260 A14 1.91757 -0.00009 -0.00038 -0.00073 -0.00607 1.91151 A15 1.97498 0.00014 0.00498 -0.00006 0.00101 1.97599 A16 1.66210 0.00017 0.01993 0.00350 0.02379 1.68589 A17 1.86348 -0.00004 0.00071 -0.00379 -0.00008 1.86340 A18 1.66403 0.00001 -0.02595 -0.00362 -0.03109 1.63294 A19 2.40495 0.00002 0.00673 0.00459 0.00949 2.41444 A20 1.18105 -0.00015 -0.01688 -0.00902 -0.03266 1.14838 A21 1.97868 0.00003 0.00670 0.00167 0.00868 1.98735 A22 1.88298 0.00007 -0.00541 0.00078 -0.00691 1.87607 A23 0.83770 0.00009 0.00163 -0.00099 0.00243 0.84013 A24 2.47357 0.00012 0.01724 0.00353 0.01973 2.49330 A25 1.53484 0.00007 0.00662 0.00453 0.01177 1.54662 A26 1.68463 0.00005 -0.02040 -0.00472 -0.02268 1.66195 A27 1.66538 -0.00002 -0.02536 -0.00447 -0.02915 1.63623 A28 2.40610 0.00015 0.00832 -0.00057 0.00462 2.41071 A29 1.90718 -0.00010 -0.00194 0.00006 -0.00037 1.90680 A30 1.91873 -0.00014 -0.00077 -0.00278 -0.00717 1.91156 A31 1.86053 0.00001 -0.00113 0.00044 -0.00107 1.85946 A32 1.25730 -0.00004 -0.03136 -0.00061 -0.02681 1.23049 A33 2.63705 0.00007 0.06968 0.01013 0.07732 2.71437 A34 2.01463 -0.00002 -0.00069 -0.00055 -0.00762 2.00701 A35 2.19467 -0.00002 0.00149 -0.00069 0.00723 2.20190 A36 2.07387 0.00004 -0.00059 0.00126 0.00039 2.07426 A37 0.97159 -0.00005 -0.06138 -0.00849 -0.07149 0.90010 A38 2.03557 -0.00006 -0.00985 -0.00472 -0.01632 2.01925 A39 0.86006 -0.00006 -0.07471 -0.01039 -0.08052 0.77954 A40 1.90007 -0.00004 0.00742 -0.00130 0.00469 1.90476 A41 1.94780 -0.00001 0.06859 0.00582 0.06287 2.01067 A42 2.12478 -0.00005 -0.00092 0.00247 0.00092 2.12570 A43 2.12691 -0.00001 0.00255 -0.00291 0.00073 2.12764 A44 2.03148 0.00006 -0.00154 0.00047 -0.00165 2.02983 A45 1.29904 -0.00002 -0.04820 -0.00366 -0.05752 1.24152 D1 -0.00185 -0.00015 -0.00082 0.00404 0.00674 0.00489 D2 -3.12702 -0.00032 -0.00255 -0.00489 -0.00521 -3.13223 D3 3.12604 0.00017 0.00206 0.00343 0.01096 3.13699 D4 0.00087 0.00000 0.00033 -0.00551 -0.00099 -0.00012 D5 1.73150 0.00023 -0.04333 0.00069 -0.03801 1.69349 D6 -1.39366 0.00006 -0.04506 -0.00824 -0.04996 -1.44362 D7 1.13882 0.00020 0.05490 0.00958 0.05150 1.19033 D8 3.08886 0.00015 0.03424 0.01290 0.04547 3.13433 D9 3.10013 0.00008 0.04257 0.00850 0.04349 -3.13957 D10 -1.23301 0.00002 0.02192 0.01182 0.03745 -1.19556 D11 -2.02905 0.00012 0.04607 0.00534 0.05497 -1.97408 D12 0.01217 -0.00004 0.04602 -0.00001 0.05238 0.06455 D13 2.15349 0.00009 0.05031 0.00447 0.06247 2.21596 D14 2.55140 0.00006 0.06652 0.00799 0.07921 2.63061 D15 1.12845 -0.00004 0.04443 -0.00330 0.04336 1.17181 D16 -3.11352 -0.00020 0.04438 -0.00865 0.04078 -3.07274 D17 -0.97220 -0.00007 0.04867 -0.00417 0.05087 -0.92133 D18 -0.57429 -0.00010 0.06488 -0.00064 0.06761 -0.50668 D19 2.24441 -0.00005 -0.04657 -0.00868 -0.04758 2.19683 D20 -1.99756 -0.00021 -0.04662 -0.01403 -0.05016 -2.04772 D21 0.14376 -0.00009 -0.04234 -0.00955 -0.04007 0.10369 D22 0.54167 -0.00011 -0.02612 -0.00603 -0.02333 0.51834 D23 -3.08373 0.00023 0.09273 0.01869 0.12311 -2.96062 D24 1.07525 0.00012 0.07101 0.01532 0.08504 1.16029 D25 1.72561 0.00013 -0.00937 -0.00259 -0.01151 1.71410 D26 -2.48695 -0.00006 -0.01058 -0.00584 -0.01271 -2.49966 D27 -0.41892 -0.00008 -0.04961 -0.01328 -0.05864 -0.47756 D28 -1.20221 0.00009 0.04184 0.01307 0.05786 -1.14435 D29 2.96650 0.00014 0.04358 0.01139 0.05767 3.02417 D30 3.12128 0.00008 0.08209 0.01450 0.09980 -3.06211 D31 -1.11156 0.00012 0.07020 0.02190 0.09542 -1.01615 D32 -1.02527 0.00002 0.05896 0.00406 0.06678 -0.95848 D33 2.11173 0.00003 0.06823 0.00841 0.07837 2.19010 D34 -0.88686 -0.00003 0.03335 -0.00546 0.02311 -0.86376 D35 2.25014 -0.00001 0.04262 -0.00111 0.03470 2.28483 D36 1.07555 0.00007 0.05522 0.00620 0.06343 1.13898 D37 -2.07064 0.00008 0.06449 0.01054 0.07502 -1.99562 D38 3.11173 -0.00005 0.05224 0.00517 0.05785 -3.11360 D39 -0.03446 -0.00004 0.06152 0.00951 0.06944 0.03499 D40 -0.06963 0.00002 -0.04830 -0.01647 -0.07160 -0.14123 D41 -0.31791 0.00003 -0.04014 -0.01562 -0.06199 -0.37990 D42 -1.85789 0.00009 -0.00565 -0.00483 -0.01417 -1.87207 D43 1.28979 -0.00002 0.00125 -0.01090 -0.01512 1.27467 D44 -1.36399 0.00006 -0.05329 -0.00891 -0.06084 -1.42483 D45 -1.61226 0.00007 -0.04513 -0.00805 -0.05124 -1.66350 D46 3.13094 0.00013 -0.01064 0.00274 -0.00342 3.12752 D47 -0.00456 0.00002 -0.00373 -0.00334 -0.00437 -0.00893 D48 1.77287 0.00007 -0.04371 -0.00444 -0.04887 1.72400 D49 1.52459 0.00008 -0.03555 -0.00358 -0.03927 1.48533 D50 -0.01539 0.00014 -0.00105 0.00721 0.00855 -0.00684 D51 3.13229 0.00003 0.00585 0.00113 0.00760 3.13990 D52 0.23743 -0.00014 -0.04805 -0.00844 -0.05635 0.18108 D53 -0.71456 -0.00006 0.00067 0.00114 0.01021 -0.70435 D54 2.43282 -0.00016 0.00725 -0.00464 0.00930 2.44212 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.240916 0.001800 NO RMS Displacement 0.055808 0.001200 NO Predicted change in Energy=-4.508307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237064 0.102713 0.989192 2 6 0 0.394047 0.512414 0.036564 3 1 0 1.414954 0.695191 1.882404 4 1 0 1.773891 -0.842713 0.916896 5 1 0 -0.125491 1.465620 0.153812 6 6 0 0.070481 -0.235972 -1.227612 7 1 0 0.457043 0.321979 -2.096685 8 1 0 0.584200 -1.208136 -1.220803 9 6 0 -1.446262 -0.438668 -1.444353 10 6 0 -2.091377 -1.320614 -0.422133 11 1 0 -1.581446 -0.881316 -2.442651 12 1 0 -1.953680 0.533188 -1.462508 13 1 0 -1.635800 -2.306590 -0.309987 14 6 0 -3.147726 -1.010167 0.331345 15 1 0 -3.567748 -1.712999 1.045844 16 1 0 -3.641377 -0.037727 0.261272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336425 0.000000 3 H 1.086509 2.117258 0.000000 4 H 1.089606 2.124929 1.850997 0.000000 5 H 2.100460 1.091911 2.440197 3.085183 0.000000 6 C 2.527814 1.504299 3.513811 2.805113 2.200489 7 H 3.190478 2.142658 4.109748 3.488878 2.590752 8 H 2.651157 2.139492 3.733992 2.473592 3.089046 9 C 3.662714 2.546451 4.532053 4.013494 2.815117 10 C 3.885385 3.122135 4.654966 4.118457 3.458254 11 H 4.548611 3.462884 5.492712 4.748299 3.790718 12 H 4.046849 2.785582 4.749986 4.631355 2.612316 13 H 3.968117 3.491012 4.808780 3.908218 4.089709 14 C 4.571394 3.866433 5.111954 4.959155 3.910875 15 H 5.136753 4.654775 5.597010 5.413606 4.769536 16 H 4.934448 4.078945 5.360197 5.513889 3.825317 6 7 8 9 10 6 C 0.000000 7 H 1.102736 0.000000 8 H 1.099572 1.767651 0.000000 9 C 1.545500 2.150975 2.182849 0.000000 10 C 2.549289 3.463623 2.794502 1.496307 0.000000 11 H 2.149803 2.392290 2.507937 1.100369 2.129673 12 H 2.178074 2.501675 3.087307 1.096497 2.130239 13 H 2.835646 3.805477 2.639050 2.193591 1.091915 14 C 3.658767 4.545801 4.046681 2.524815 1.334158 15 H 4.537281 5.496869 4.757231 3.510798 2.118630 16 H 4.004243 4.741982 4.628380 2.808636 2.124933 11 12 13 14 15 11 H 0.000000 12 H 1.760699 0.000000 13 H 2.565661 3.081183 0.000000 14 C 3.188242 2.650584 2.092353 0.000000 15 H 4.099596 3.733952 2.433732 1.086692 0.000000 16 H 3.502307 2.479048 3.081626 1.092814 1.851354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.284130 0.962549 0.189218 2 6 0 1.486387 0.113553 -0.465646 3 1 0 2.771928 1.789497 -0.319420 4 1 0 2.472825 0.868815 1.258259 5 1 0 1.322980 0.248959 -1.536735 6 6 0 0.757711 -1.051896 0.145644 7 1 0 1.170355 -1.994711 -0.250403 8 1 0 0.927855 -1.062773 1.231918 9 6 0 -0.758440 -1.047521 -0.154088 10 6 0 -1.494323 0.099765 0.463282 11 1 0 -1.173722 -1.992389 0.227458 12 1 0 -0.924455 -1.048713 -1.237944 13 1 0 -1.367510 0.201790 1.542998 14 6 0 -2.272416 0.972865 -0.178783 15 1 0 -2.785551 1.775237 0.344467 16 1 0 -2.433003 0.918403 -1.258361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9132853 2.0591953 1.7125727 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5328045813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758559. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610516499 A.U. after 12 cycles Convg = 0.2135D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002985782 0.001177365 -0.002346912 2 6 0.002215506 -0.001310133 0.001593714 3 1 0.000714360 0.000111361 0.000027847 4 1 -0.000736992 0.000690912 -0.000206659 5 1 0.000622533 0.000187685 0.001151380 6 6 0.001752129 0.000717380 -0.000103907 7 1 0.000224452 -0.000777408 0.001401079 8 1 -0.000775145 0.000701282 -0.000804392 9 6 0.000186981 0.001073580 -0.002837591 10 6 -0.001730962 -0.003705017 0.003187281 11 1 -0.000547267 0.000003239 -0.000183430 12 1 0.000156894 0.001414012 -0.000525823 13 1 -0.000363304 -0.000465170 0.000694117 14 6 -0.000491552 0.002588021 -0.001061464 15 1 0.000161140 -0.000021304 0.000059977 16 1 0.001597009 -0.002385804 -0.000045217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705017 RMS 0.001385852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002983955 RMS 0.000602525 Search for a local minimum. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 DE= 7.81D-05 DEPred=-4.51D-06 R=-1.73D+01 Trust test=-1.73D+01 RLast= 7.34D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00050 0.00336 0.00824 0.01248 0.01746 Eigenvalues --- 0.02366 0.02758 0.03152 0.03343 0.03601 Eigenvalues --- 0.03858 0.04457 0.04722 0.05730 0.06259 Eigenvalues --- 0.06886 0.07578 0.08328 0.09083 0.09710 Eigenvalues --- 0.10228 0.10904 0.11577 0.12475 0.13306 Eigenvalues --- 0.13578 0.14232 0.15670 0.25312 0.28428 Eigenvalues --- 0.30916 0.31797 0.34339 0.36059 0.36531 Eigenvalues --- 0.36677 0.36894 0.37004 0.37888 0.40627 Eigenvalues --- 0.44133 0.52549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-7.67187839D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.49886 0.19534 0.36164 -0.23280 0.17697 Iteration 1 RMS(Cart)= 0.05024767 RMS(Int)= 0.02576473 Iteration 2 RMS(Cart)= 0.01861640 RMS(Int)= 0.00200540 Iteration 3 RMS(Cart)= 0.00011224 RMS(Int)= 0.00200211 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00200211 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52548 -0.00298 -0.00578 -0.00016 -0.00792 2.51756 R2 2.05320 0.00020 0.00022 0.00028 0.00050 2.05370 R3 2.05906 -0.00060 -0.00253 0.00004 -0.00298 2.05607 R4 8.63868 0.00016 -0.24112 -0.02242 -0.26364 8.37504 R5 9.32475 -0.00123 -0.40125 -0.02462 -0.42175 8.90300 R6 2.06341 -0.00001 -0.00004 0.00023 0.00019 2.06360 R7 2.84271 0.00043 -0.00030 0.00039 -0.00011 2.84260 R8 7.70809 0.00112 -0.20328 -0.01760 -0.22548 7.48261 R9 9.37145 -0.00046 -0.37830 -0.02818 -0.40538 8.96607 R10 2.08387 -0.00109 -0.00493 0.00063 -0.00593 2.07794 R11 2.07789 -0.00039 -0.00257 0.00029 -0.00375 2.07414 R12 2.92057 0.00084 0.00733 -0.00054 0.00804 2.92861 R13 4.11596 0.00056 -0.00026 -0.00003 -0.00082 4.11514 R14 4.06475 -0.00017 0.01402 -0.00014 0.01555 4.08030 R15 4.12499 -0.00008 -0.00816 0.00262 -0.00872 4.11627 R16 5.28084 0.00072 -0.06186 0.01272 -0.05001 5.23084 R17 2.82761 0.00282 0.01311 0.00071 0.01921 2.84682 R18 2.07940 0.00023 -0.00064 -0.00001 -0.00064 2.07875 R19 2.07208 0.00062 0.00307 -0.00033 0.00383 2.07591 R20 2.06342 0.00034 0.00012 0.00021 0.00033 2.06375 R21 2.52119 -0.00105 -0.00143 -0.00054 -0.00233 2.51887 R22 2.05355 -0.00001 0.00005 0.00018 0.00023 2.05378 R23 2.06512 -0.00205 -0.00737 -0.00004 -0.01010 2.05502 A1 2.12012 0.00012 0.00324 0.00008 0.00405 2.12417 A2 2.12879 -0.00003 -0.00467 0.00052 -0.00573 2.12306 A3 0.88538 0.00026 0.06636 0.00387 0.07186 0.95724 A4 2.03424 -0.00008 0.00151 -0.00060 0.00167 2.03591 A5 1.99117 0.00034 0.01489 0.00153 0.01536 2.00653 A6 1.87409 0.00043 -0.00773 0.00150 -0.00753 1.86655 A7 2.04048 -0.00036 -0.06376 -0.00277 -0.06344 1.97704 A8 2.08429 -0.00100 -0.00788 -0.00007 -0.01136 2.07293 A9 2.19223 0.00045 0.00044 -0.00080 0.00034 2.19257 A10 2.00666 0.00054 0.00743 0.00087 0.01099 2.01765 A11 1.20370 0.00099 0.07625 0.00393 0.07642 1.28012 A12 1.33502 -0.00048 0.02637 0.00225 0.03038 1.36539 A13 1.91260 -0.00016 -0.00202 -0.00083 -0.00408 1.90852 A14 1.91151 -0.00005 0.00567 -0.00049 0.00691 1.91842 A15 1.97599 0.00054 -0.00130 0.00069 0.00104 1.97703 A16 1.68589 0.00042 -0.02301 0.00407 -0.01902 1.66687 A17 1.86340 0.00011 -0.00109 -0.00150 -0.00385 1.85955 A18 1.63294 -0.00017 0.03154 -0.00390 0.02821 1.66115 A19 2.41444 -0.00021 -0.01003 0.00182 -0.00717 2.40727 A20 1.14838 0.00075 0.02971 -0.00501 0.02756 1.17595 A21 1.98735 -0.00053 -0.00774 0.00073 -0.00727 1.98008 A22 1.87607 0.00032 0.00695 -0.00007 0.00797 1.88404 A23 0.84013 -0.00026 -0.00254 -0.00058 -0.00402 0.83611 A24 2.49330 -0.00079 -0.02000 0.00169 -0.01769 2.47561 A25 1.54662 0.00042 -0.01006 0.00317 -0.00724 1.53938 A26 1.66195 -0.00029 0.02219 -0.00366 0.01751 1.67946 A27 1.63623 0.00029 0.02909 -0.00372 0.02519 1.66142 A28 2.41071 -0.00048 -0.00721 -0.00026 -0.00614 2.40458 A29 1.90680 0.00013 0.00031 -0.00062 -0.00083 1.90597 A30 1.91156 0.00062 0.00622 -0.00001 0.00756 1.91913 A31 1.85946 -0.00005 0.00127 -0.00064 0.00081 1.86027 A32 1.23049 0.00059 0.03378 0.00481 0.03694 1.26743 A33 2.71437 -0.00013 -0.08315 -0.00292 -0.08517 2.62920 A34 2.00701 0.00054 0.00635 0.00056 0.00925 2.01626 A35 2.20190 -0.00009 -0.00524 -0.00070 -0.00861 2.19329 A36 2.07426 -0.00044 -0.00120 0.00013 -0.00063 2.07363 A37 0.90010 0.00005 0.07608 0.00255 0.07923 0.97933 A38 2.01925 0.00006 0.01629 -0.00261 0.01441 2.03365 A39 0.77954 0.00005 0.08745 0.00218 0.08798 0.86752 A40 1.90476 0.00007 -0.00522 -0.00264 -0.00728 1.89749 A41 2.01067 -0.00031 -0.07314 -0.00060 -0.06934 1.94134 A42 2.12570 -0.00012 0.00083 0.00053 0.00173 2.12743 A43 2.12764 -0.00004 -0.00197 -0.00079 -0.00285 2.12479 A44 2.02983 0.00016 0.00106 0.00026 0.00113 2.03097 A45 1.24152 0.00037 0.06119 0.00211 0.06567 1.30719 D1 0.00489 -0.00017 -0.00431 -0.00162 -0.00740 -0.00251 D2 -3.13223 -0.00039 0.00281 -0.00386 -0.00182 -3.13405 D3 3.13699 0.00029 -0.00652 -0.00027 -0.00910 3.12789 D4 -0.00012 0.00007 0.00060 -0.00251 -0.00352 -0.00365 D5 1.69349 0.00035 0.04673 0.00246 0.04740 1.74090 D6 -1.44362 0.00013 0.05385 0.00022 0.05298 -1.39064 D7 1.19033 0.00019 -0.05797 0.00210 -0.05045 1.13988 D8 3.13433 0.00001 -0.04366 0.00504 -0.03806 3.09627 D9 -3.13957 0.00015 -0.04671 0.00172 -0.04186 3.10175 D10 -1.19556 -0.00003 -0.03239 0.00467 -0.02948 -1.22504 D11 -1.97408 0.00045 -0.05773 -0.00856 -0.06777 -2.04186 D12 0.06455 0.00046 -0.05695 -0.01114 -0.07080 -0.00624 D13 2.21596 0.00031 -0.06547 -0.00832 -0.07708 2.13888 D14 2.63061 0.00051 -0.08270 -0.00575 -0.09037 2.54024 D15 1.17181 0.00025 -0.05067 -0.01071 -0.06230 1.10951 D16 -3.07274 0.00026 -0.04988 -0.01329 -0.06533 -3.13807 D17 -0.92133 0.00010 -0.05841 -0.01047 -0.07161 -0.99294 D18 -0.50668 0.00030 -0.07564 -0.00790 -0.08490 -0.59158 D19 2.19683 0.00084 0.05271 -0.00478 0.04511 2.24194 D20 -2.04772 0.00084 0.05349 -0.00736 0.04208 -2.00563 D21 0.10369 0.00069 0.04496 -0.00454 0.03580 0.13949 D22 0.51834 0.00089 0.02773 -0.00198 0.02251 0.54085 D23 -2.96062 0.00077 -0.12150 0.00070 -0.12557 -3.08619 D24 1.16029 0.00036 -0.08783 0.00321 -0.08453 1.07576 D25 1.71410 -0.00003 0.01266 -0.00100 0.01144 1.72554 D26 -2.49966 -0.00018 0.01268 -0.00310 0.00809 -2.49157 D27 -0.47756 -0.00051 0.05767 -0.01039 0.04557 -0.43199 D28 -1.14435 0.00004 -0.05611 0.00809 -0.04903 -1.19338 D29 3.02417 -0.00001 -0.05639 0.00846 -0.04896 2.97521 D30 -3.06211 0.00050 -0.10190 0.00149 -0.10130 3.11978 D31 -1.01615 0.00064 -0.09179 0.01069 -0.08320 -1.09935 D32 -0.95848 0.00002 -0.07321 -0.00705 -0.08197 -1.04045 D33 2.19010 -0.00013 -0.08521 -0.00606 -0.09223 2.09788 D34 -0.86376 -0.00008 -0.03330 -0.01388 -0.04530 -0.90905 D35 2.28483 -0.00023 -0.04529 -0.01289 -0.05556 2.22927 D36 1.13898 0.00017 -0.06927 -0.00709 -0.07719 1.06179 D37 -1.99562 0.00002 -0.08127 -0.00610 -0.08745 -2.08307 D38 -3.11360 0.00054 -0.06405 -0.00822 -0.07240 3.09719 D39 0.03499 0.00039 -0.07605 -0.00723 -0.08266 -0.04767 D40 -0.14123 -0.00007 0.06801 -0.01012 0.06138 -0.07986 D41 -0.37990 0.00001 0.05800 -0.01067 0.05071 -0.32919 D42 -1.87207 -0.00026 0.00971 -0.00744 0.00416 -1.86791 D43 1.27467 -0.00039 0.00793 -0.00966 0.00070 1.27536 D44 -1.42483 0.00043 0.06541 -0.00139 0.06377 -1.36106 D45 -1.66350 0.00052 0.05540 -0.00194 0.05311 -1.61039 D46 3.12752 0.00024 0.00711 0.00129 0.00656 3.13408 D47 -0.00893 0.00011 0.00534 -0.00093 0.00309 -0.00584 D48 1.72400 0.00027 0.05304 -0.00037 0.05317 1.77717 D49 1.48533 0.00036 0.04303 -0.00092 0.04251 1.52784 D50 -0.00684 0.00008 -0.00525 0.00231 -0.00404 -0.01088 D51 3.13990 -0.00005 -0.00703 0.00010 -0.00751 3.13239 D52 0.18108 -0.00026 0.05842 0.00054 0.05942 0.24050 D53 -0.70435 -0.00018 -0.00790 -0.00170 -0.01272 -0.71707 D54 2.44212 -0.00030 -0.00958 -0.00380 -0.01601 2.42611 Item Value Threshold Converged? Maximum Force 0.002984 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.283707 0.001800 NO RMS Displacement 0.061137 0.001200 NO Predicted change in Energy=-9.301382D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159821 0.110887 1.011329 2 6 0 0.394083 0.538018 0.008305 3 1 0 1.344181 0.723285 1.889997 4 1 0 1.623760 -0.873154 0.996241 5 1 0 -0.058945 1.529164 0.078150 6 6 0 0.073399 -0.236730 -1.240560 7 1 0 0.478484 0.295294 -2.113469 8 1 0 0.570911 -1.214668 -1.212003 9 6 0 -1.447191 -0.434876 -1.464795 10 6 0 -2.087946 -1.350150 -0.454268 11 1 0 -1.589669 -0.852220 -2.472558 12 1 0 -1.948552 0.542529 -1.456401 13 1 0 -1.685969 -2.364884 -0.416966 14 6 0 -3.077770 -1.020441 0.375330 15 1 0 -3.500130 -1.734245 1.077654 16 1 0 -3.507693 -0.021607 0.384611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332236 0.000000 3 H 1.086773 2.116074 0.000000 4 H 1.088027 2.116490 1.850832 0.000000 5 H 2.089910 1.092009 2.429196 3.073356 0.000000 6 C 2.524313 1.504240 3.512392 2.794983 2.207917 7 H 3.203528 2.137280 4.118294 3.513861 2.571860 8 H 2.654641 2.142973 3.738450 2.470114 3.096745 9 C 3.636696 2.550850 4.515276 3.959738 2.857509 10 C 3.851051 3.152717 4.644804 4.013510 3.562410 11 H 4.541447 3.467379 5.488312 4.728543 3.810540 12 H 3.992241 2.762847 4.698206 4.558620 2.626578 13 H 4.033360 3.596431 4.903129 3.895731 4.249231 14 C 4.431882 3.823254 4.988832 4.744640 3.962589 15 H 5.012390 4.633743 5.492421 5.196378 4.846710 16 H 4.711265 3.959626 5.134367 5.237464 3.793767 6 7 8 9 10 6 C 0.000000 7 H 1.099597 0.000000 8 H 1.097587 1.761014 0.000000 9 C 1.549754 2.159201 2.178237 0.000000 10 C 2.555264 3.470879 2.768039 1.506473 0.000000 11 H 2.159269 2.392277 2.527543 1.100028 2.137688 12 H 2.177640 2.526532 3.081422 1.098523 2.146144 13 H 2.881445 3.826164 2.654918 2.209048 1.092091 14 C 3.627006 4.535662 3.983745 2.527398 1.332926 15 H 4.515172 5.489231 4.699560 3.516669 2.118626 16 H 3.938487 4.714917 4.539558 2.799422 2.117647 11 12 13 14 15 11 H 0.000000 12 H 1.762582 0.000000 13 H 2.553994 3.098778 0.000000 14 C 3.217641 2.659558 2.091021 0.000000 15 H 4.126964 3.743331 2.433675 1.086812 0.000000 16 H 3.540078 2.477599 3.074436 1.087470 1.847565 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.215386 0.995423 0.205231 2 6 0 1.501805 0.085714 -0.456649 3 1 0 2.725800 1.805529 -0.308853 4 1 0 2.307825 0.970280 1.289032 5 1 0 1.430034 0.163116 -1.543544 6 6 0 0.754566 -1.062843 0.163987 7 1 0 1.182794 -2.010992 -0.192030 8 1 0 0.886718 -1.049784 1.253511 9 6 0 -0.757671 -1.064178 -0.174948 10 6 0 -1.515078 0.073479 0.458717 11 1 0 -1.181757 -2.018376 0.171056 12 1 0 -0.888101 -1.040135 -1.265435 13 1 0 -1.482862 0.110364 1.549709 14 6 0 -2.198277 1.012346 -0.195851 15 1 0 -2.729880 1.804101 0.325382 16 1 0 -2.254954 1.026249 -1.281754 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6927767 2.1262041 1.7433913 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8024700005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758559. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610608681 A.U. after 12 cycles Convg = 0.5788D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124931 -0.000444775 0.000597814 2 6 -0.000567637 0.000206583 -0.000180991 3 1 0.000453713 -0.000090001 -0.000038078 4 1 0.000390529 -0.000097328 0.000116037 5 1 0.000005012 0.000056075 -0.000396659 6 6 -0.000529659 0.000031529 0.000266705 7 1 -0.000013855 0.000312682 -0.000316008 8 1 0.000382118 -0.000140097 0.000116423 9 6 -0.000186439 -0.000338582 0.000708661 10 6 0.000397382 0.000372002 -0.000564631 11 1 -0.000031069 -0.000024339 0.000017685 12 1 -0.000154592 -0.000423175 0.000136954 13 1 0.000128233 0.000125944 -0.000179306 14 6 -0.000091618 -0.000086097 -0.000157066 15 1 0.000264408 -0.000064261 0.000104078 16 1 -0.000321596 0.000603840 -0.000231620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708661 RMS 0.000304525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000857164 RMS 0.000172031 Search for a local minimum. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 DE= -9.22D-05 DEPred=-9.30D-05 R= 9.91D-01 SS= 1.41D+00 RLast= 8.34D-01 DXNew= 2.5227D+00 2.5013D+00 Trust test= 9.91D-01 RLast= 8.34D-01 DXMaxT set to 2.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00045 0.00252 0.00803 0.01242 0.01673 Eigenvalues --- 0.02423 0.02574 0.03202 0.03381 0.03735 Eigenvalues --- 0.03854 0.04441 0.04822 0.05753 0.06281 Eigenvalues --- 0.06862 0.07575 0.08397 0.09117 0.09567 Eigenvalues --- 0.10336 0.10593 0.11563 0.12103 0.12835 Eigenvalues --- 0.13626 0.14194 0.15455 0.25369 0.28547 Eigenvalues --- 0.30548 0.32171 0.34371 0.36269 0.36548 Eigenvalues --- 0.36782 0.36896 0.36992 0.38371 0.40531 Eigenvalues --- 0.44474 0.51379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-9.06897941D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27580 0.39505 -0.67842 0.04229 -0.03472 Iteration 1 RMS(Cart)= 0.02287584 RMS(Int)= 0.00056658 Iteration 2 RMS(Cart)= 0.00043100 RMS(Int)= 0.00030093 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00030093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51756 0.00069 0.00075 0.00071 0.00109 2.51865 R2 2.05370 0.00000 -0.00003 0.00009 0.00006 2.05377 R3 2.05607 0.00012 0.00054 -0.00005 0.00033 2.05641 R4 8.37504 -0.00006 0.07902 -0.00104 0.07791 8.45296 R5 8.90300 0.00036 0.13218 0.00482 0.13761 9.04062 R6 2.06360 0.00003 -0.00010 -0.00004 -0.00014 2.06346 R7 2.84260 -0.00020 0.00062 -0.00059 0.00001 2.84261 R8 7.48261 -0.00039 0.06671 -0.00168 0.06438 7.54699 R9 8.96607 0.00019 0.12100 0.00481 0.12615 9.09222 R10 2.07794 0.00030 0.00240 -0.00050 0.00182 2.07975 R11 2.07414 0.00018 0.00178 -0.00036 0.00136 2.07550 R12 2.92861 -0.00012 -0.00291 0.00193 -0.00105 2.92756 R13 4.11514 -0.00005 -0.00079 0.00052 -0.00032 4.11482 R14 4.08030 0.00010 -0.00409 0.00085 -0.00305 4.07725 R15 4.11627 0.00017 0.00429 -0.00007 0.00382 4.12010 R16 5.23084 -0.00025 0.03140 -0.00046 0.03070 5.26154 R17 2.84682 -0.00086 -0.00370 -0.00004 -0.00304 2.84379 R18 2.07875 0.00000 -0.00003 0.00017 0.00015 2.07890 R19 2.07591 -0.00019 -0.00108 0.00002 -0.00083 2.07507 R20 2.06375 -0.00007 -0.00013 0.00008 -0.00006 2.06369 R21 2.51887 0.00008 0.00004 0.00000 -0.00019 2.51867 R22 2.05378 0.00001 0.00005 -0.00013 -0.00008 2.05370 R23 2.05502 0.00048 0.00244 -0.00042 0.00160 2.05662 A1 2.12417 0.00010 -0.00055 0.00080 0.00053 2.12469 A2 2.12306 0.00005 0.00138 0.00029 0.00130 2.12437 A3 0.95724 -0.00014 -0.02327 -0.00137 -0.02449 0.93275 A4 2.03591 -0.00015 -0.00078 -0.00104 -0.00179 2.03412 A5 2.00653 0.00025 -0.00263 0.00279 -0.00001 2.00652 A6 1.86655 0.00025 0.00590 0.00399 0.00975 1.87630 A7 1.97704 0.00015 0.01838 0.00279 0.02152 1.99856 A8 2.07293 0.00034 0.00169 0.00091 0.00206 2.07499 A9 2.19257 -0.00015 -0.00066 -0.00105 -0.00178 2.19079 A10 2.01765 -0.00019 -0.00095 0.00016 -0.00025 2.01740 A11 1.28012 -0.00019 -0.02139 -0.00040 -0.02227 1.25786 A12 1.36539 -0.00001 -0.00961 -0.00114 -0.01050 1.35489 A13 1.90852 -0.00004 -0.00019 -0.00025 -0.00046 1.90806 A14 1.91842 -0.00009 -0.00183 -0.00062 -0.00218 1.91624 A15 1.97703 0.00002 0.00155 0.00156 0.00305 1.98008 A16 1.66687 0.00004 0.01147 0.00207 0.01344 1.68031 A17 1.85955 0.00002 -0.00138 0.00069 -0.00092 1.85863 A18 1.66115 0.00004 -0.01322 -0.00097 -0.01405 1.64711 A19 2.40727 0.00003 0.00394 -0.00095 0.00277 2.41004 A20 1.17595 -0.00022 -0.01390 -0.00001 -0.01376 1.16219 A21 1.98008 0.00008 0.00350 -0.00129 0.00194 1.98202 A22 1.88404 0.00001 -0.00264 0.00110 -0.00144 1.88260 A23 0.83611 0.00008 0.00039 -0.00004 0.00027 0.83638 A24 2.47561 0.00015 0.00795 -0.00108 0.00647 2.48209 A25 1.53938 -0.00001 0.00601 0.00187 0.00793 1.54731 A26 1.67946 0.00011 -0.01077 -0.00130 -0.01206 1.66740 A27 1.66142 0.00001 -0.01336 0.00010 -0.01325 1.64817 A28 2.40458 0.00015 0.00147 -0.00070 0.00063 2.40521 A29 1.90597 -0.00006 -0.00052 0.00088 0.00040 1.90637 A30 1.91913 -0.00018 -0.00212 -0.00007 -0.00188 1.91725 A31 1.86027 0.00001 -0.00031 0.00036 0.00000 1.86027 A32 1.26743 -0.00017 -0.00736 -0.00024 -0.00793 1.25950 A33 2.62920 -0.00004 0.02827 -0.00047 0.02775 2.65695 A34 2.01626 -0.00010 -0.00224 0.00111 -0.00076 2.01551 A35 2.19329 -0.00010 0.00255 -0.00260 -0.00027 2.19301 A36 2.07363 0.00020 -0.00031 0.00148 0.00104 2.07467 A37 0.97933 0.00000 -0.02616 -0.00033 -0.02669 0.95264 A38 2.03365 -0.00017 -0.00676 -0.00393 -0.01050 2.02316 A39 0.86752 -0.00003 -0.02990 -0.00147 -0.03182 0.83570 A40 1.89749 -0.00016 0.00139 -0.00248 -0.00089 1.89660 A41 1.94134 0.00013 0.02371 0.00285 0.02726 1.96860 A42 2.12743 -0.00014 0.00095 -0.00100 0.00010 2.12753 A43 2.12479 0.00002 0.00007 -0.00019 -0.00039 2.12440 A44 2.03097 0.00012 -0.00100 0.00119 0.00029 2.03126 A45 1.30719 -0.00011 -0.02093 -0.00140 -0.02222 1.28497 D1 -0.00251 -0.00014 0.00288 -0.00186 0.00083 -0.00168 D2 -3.13405 -0.00016 -0.00424 -0.00364 -0.00787 3.14127 D3 3.12789 0.00006 0.00368 0.00383 0.00703 3.13492 D4 -0.00365 0.00005 -0.00344 0.00204 -0.00167 -0.00532 D5 1.74090 0.00006 -0.01223 0.00065 -0.01189 1.72901 D6 -1.39064 0.00004 -0.01935 -0.00113 -0.02058 -1.41123 D7 1.13988 0.00014 0.02116 0.00460 0.02649 1.16637 D8 3.09627 0.00005 0.02022 0.00534 0.02564 3.12192 D9 3.10175 0.00010 0.01809 0.00372 0.02208 3.12383 D10 -1.22504 0.00001 0.01715 0.00445 0.02124 -1.20381 D11 -2.04186 -0.00009 0.01980 0.00067 0.02016 -2.02170 D12 -0.00624 -0.00015 0.01696 0.00100 0.01753 0.01128 D13 2.13888 -0.00007 0.02186 0.00024 0.02157 2.16045 D14 2.54024 -0.00014 0.02974 0.00098 0.03033 2.57057 D15 1.10951 -0.00011 0.01293 -0.00107 0.01170 1.12121 D16 -3.13807 -0.00017 0.01009 -0.00073 0.00907 -3.12899 D17 -0.99294 -0.00008 0.01499 -0.00150 0.01311 -0.97982 D18 -0.59158 -0.00016 0.02287 -0.00075 0.02188 -0.56971 D19 2.24194 -0.00026 -0.01891 -0.00234 -0.02172 2.22022 D20 -2.00563 -0.00031 -0.02175 -0.00200 -0.02435 -2.02998 D21 0.13949 -0.00023 -0.01685 -0.00277 -0.02031 0.11918 D22 0.54085 -0.00031 -0.00897 -0.00202 -0.01155 0.52930 D23 -3.08619 -0.00011 0.04891 0.00670 0.05469 -3.03150 D24 1.07576 0.00002 0.03398 0.00580 0.03978 1.11553 D25 1.72554 0.00013 -0.00446 -0.00058 -0.00522 1.72032 D26 -2.49157 0.00005 -0.00647 -0.00081 -0.00745 -2.49902 D27 -0.43199 0.00016 -0.02806 -0.00241 -0.03080 -0.46279 D28 -1.19338 0.00000 0.02565 0.00357 0.02916 -1.16422 D29 2.97521 0.00003 0.02595 0.00251 0.02842 3.00363 D30 3.11978 -0.00012 0.03963 0.00508 0.04429 -3.11912 D31 -1.09935 -0.00002 0.04158 0.00751 0.04890 -1.05044 D32 -1.04045 -0.00001 0.02158 0.00151 0.02302 -1.01743 D33 2.09788 0.00000 0.02658 -0.00064 0.02586 2.12374 D34 -0.90905 -0.00001 0.00211 -0.00115 0.00117 -0.90789 D35 2.22927 0.00000 0.00710 -0.00330 0.00401 2.23328 D36 1.06179 0.00001 0.02015 0.00268 0.02275 1.08453 D37 -2.08307 0.00002 0.02515 0.00054 0.02559 -2.05748 D38 3.09719 -0.00012 0.01827 0.00359 0.02190 3.11909 D39 -0.04767 -0.00011 0.02326 0.00144 0.02475 -0.02292 D40 -0.07986 -0.00009 -0.03113 -0.00610 -0.03683 -0.11669 D41 -0.32919 -0.00008 -0.02758 -0.00510 -0.03230 -0.36149 D42 -1.86791 0.00006 -0.00869 -0.00138 -0.00985 -1.87776 D43 1.27536 0.00007 -0.00941 -0.00171 -0.01088 1.26448 D44 -1.36106 -0.00012 -0.02320 -0.00196 -0.02507 -1.38613 D45 -1.61039 -0.00011 -0.01965 -0.00096 -0.02054 -1.63093 D46 3.13408 0.00002 -0.00076 0.00276 0.00191 3.13598 D47 -0.00584 0.00004 -0.00148 0.00243 0.00088 -0.00496 D48 1.77717 -0.00011 -0.01803 -0.00417 -0.02214 1.75503 D49 1.52784 -0.00010 -0.01448 -0.00317 -0.01761 1.51023 D50 -0.01088 0.00003 0.00441 0.00055 0.00483 -0.00604 D51 3.13239 0.00005 0.00369 0.00022 0.00380 3.13619 D52 0.24050 -0.00001 -0.02176 -0.00318 -0.02508 0.21542 D53 -0.71707 -0.00004 0.00282 -0.00282 -0.00044 -0.71751 D54 2.42611 -0.00003 0.00213 -0.00313 -0.00141 2.42469 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.094949 0.001800 NO RMS Displacement 0.023001 0.001200 NO Predicted change in Energy=-3.850333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.182852 0.103067 1.004255 2 6 0 0.390324 0.529763 0.021290 3 1 0 1.371838 0.705796 1.888649 4 1 0 1.670564 -0.868925 0.964812 5 1 0 -0.080744 1.510708 0.111647 6 6 0 0.070850 -0.231006 -1.236454 7 1 0 0.467297 0.317374 -2.104404 8 1 0 0.580988 -1.203550 -1.222565 9 6 0 -1.447529 -0.440847 -1.461185 10 6 0 -2.087652 -1.342850 -0.440764 11 1 0 -1.583729 -0.873567 -2.463399 12 1 0 -1.954952 0.532935 -1.468611 13 1 0 -1.666010 -2.347867 -0.371814 14 6 0 -3.100541 -1.013573 0.360519 15 1 0 -3.520378 -1.717411 1.074255 16 1 0 -3.552403 -0.023843 0.334367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332813 0.000000 3 H 1.086807 2.116928 0.000000 4 H 1.088204 2.117918 1.849989 0.000000 5 H 2.091621 1.091935 2.432203 3.075325 0.000000 6 C 2.523674 1.504245 3.512326 2.794924 2.207697 7 H 3.197140 2.137664 4.112607 3.503604 2.575903 8 H 2.651078 2.141939 3.735063 2.466529 3.095999 9 C 3.645976 2.552943 4.526036 3.973816 2.854903 10 C 3.856806 3.140149 4.646631 4.040350 3.532086 11 H 4.542291 3.469856 5.492730 4.726846 3.817669 12 H 4.018167 2.778513 4.729546 4.585970 2.639301 13 H 4.002082 3.558622 4.864470 3.886716 4.199453 14 C 4.473112 3.831853 5.029273 4.811396 3.943743 15 H 5.043750 4.631643 5.519868 5.260968 4.814401 16 H 4.784088 3.993694 5.215009 5.328321 3.802219 6 7 8 9 10 6 C 0.000000 7 H 1.100557 0.000000 8 H 1.098306 1.761753 0.000000 9 C 1.549197 2.157589 2.180261 0.000000 10 C 2.555083 3.471571 2.784287 1.504866 0.000000 11 H 2.157756 2.398734 2.516855 1.100105 2.136637 12 H 2.177470 2.513561 3.083328 1.098082 2.143046 13 H 2.871479 3.828365 2.661248 2.207077 1.092060 14 C 3.635995 4.536158 4.011970 2.525682 1.332825 15 H 4.521692 5.490517 4.728704 3.514936 2.118557 16 H 3.954536 4.714024 4.571725 2.797926 2.118042 11 12 13 14 15 11 H 0.000000 12 H 1.762288 0.000000 13 H 2.560285 3.096041 0.000000 14 C 3.208556 2.655141 2.091537 0.000000 15 H 4.120398 3.739088 2.434598 1.086771 0.000000 16 H 3.524940 2.472363 3.075428 1.088315 1.848414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.235473 0.983915 0.201684 2 6 0 1.494301 0.097232 -0.462280 3 1 0 2.743896 1.798905 -0.306692 4 1 0 2.359090 0.931877 1.281591 5 1 0 1.396723 0.196829 -1.545277 6 6 0 0.756231 -1.060196 0.152835 7 1 0 1.179526 -2.003650 -0.223916 8 1 0 0.908456 -1.062551 1.240538 9 6 0 -0.760583 -1.061650 -0.162261 10 6 0 -1.506139 0.085834 0.463878 11 1 0 -1.180596 -2.009891 0.204697 12 1 0 -0.908907 -1.053346 -1.250248 13 1 0 -1.438961 0.151925 1.551864 14 6 0 -2.220126 0.999376 -0.193454 15 1 0 -2.739987 1.802207 0.322567 16 1 0 -2.314186 0.980622 -1.277535 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7526674 2.1070290 1.7351163 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7153392919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758559. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610662006 A.U. after 11 cycles Convg = 0.3925D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201701 -0.000042455 0.000267302 2 6 0.000005085 0.000060460 -0.000078626 3 1 0.000273474 -0.000047709 -0.000035522 4 1 0.000114657 -0.000096875 0.000017193 5 1 -0.000085547 0.000003930 -0.000099662 6 6 -0.000034660 -0.000044012 -0.000159207 7 1 -0.000096723 0.000004785 0.000112329 8 1 -0.000070484 0.000127418 0.000041271 9 6 0.000075380 -0.000111974 0.000298628 10 6 0.000328991 -0.000328023 -0.000266145 11 1 -0.000046426 0.000051489 -0.000063653 12 1 -0.000160261 -0.000073395 0.000048038 13 1 0.000100394 0.000071374 0.000038926 14 6 -0.000296675 0.000399614 -0.000003030 15 1 0.000129930 -0.000092788 0.000007973 16 1 -0.000035433 0.000118161 -0.000125815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399614 RMS 0.000149507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000278403 RMS 0.000066896 Search for a local minimum. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 DE= -5.33D-05 DEPred=-3.85D-05 R= 1.38D+00 SS= 1.41D+00 RLast= 2.84D-01 DXNew= 4.2066D+00 8.5146D-01 Trust test= 1.38D+00 RLast= 2.84D-01 DXMaxT set to 2.50D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00032 0.00211 0.00825 0.01229 0.01638 Eigenvalues --- 0.02257 0.02497 0.03107 0.03385 0.03666 Eigenvalues --- 0.03767 0.04387 0.04766 0.05703 0.06278 Eigenvalues --- 0.06792 0.07574 0.08379 0.09035 0.09528 Eigenvalues --- 0.10317 0.10519 0.11518 0.11987 0.12858 Eigenvalues --- 0.13606 0.14253 0.15452 0.25486 0.28339 Eigenvalues --- 0.30211 0.32094 0.34284 0.36286 0.36541 Eigenvalues --- 0.36769 0.36897 0.36985 0.38472 0.40746 Eigenvalues --- 0.44430 0.49944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.07428144D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84455 -0.95098 0.04214 -0.06713 0.13142 Iteration 1 RMS(Cart)= 0.01830473 RMS(Int)= 0.00032956 Iteration 2 RMS(Cart)= 0.00027786 RMS(Int)= 0.00009089 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009089 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51865 0.00019 0.00029 0.00027 0.00054 2.51920 R2 2.05377 -0.00001 0.00009 -0.00016 -0.00007 2.05370 R3 2.05641 0.00008 0.00007 0.00035 0.00043 2.05684 R4 8.45296 0.00000 0.04706 0.01387 0.06092 8.51388 R5 9.04062 0.00011 0.08457 0.02281 0.10732 9.14794 R6 2.06346 0.00003 -0.00018 -0.00001 -0.00018 2.06327 R7 2.84261 -0.00004 0.00012 0.00008 0.00021 2.84282 R8 7.54699 -0.00011 0.04020 0.01003 0.05036 7.59734 R9 9.09222 0.00006 0.07890 0.01769 0.09657 9.18879 R10 2.07975 -0.00008 0.00131 -0.00075 0.00065 2.08041 R11 2.07550 -0.00001 0.00123 -0.00096 0.00042 2.07591 R12 2.92756 -0.00004 -0.00060 -0.00047 -0.00117 2.92639 R13 4.11482 0.00006 0.00001 0.00043 0.00045 4.11527 R14 4.07725 -0.00005 -0.00251 0.00005 -0.00252 4.07473 R15 4.12010 0.00002 0.00250 -0.00157 0.00109 4.12118 R16 5.26154 -0.00018 0.02147 0.00013 0.02155 5.28309 R17 2.84379 -0.00028 -0.00261 0.00089 -0.00190 2.84189 R18 2.07890 0.00004 0.00020 -0.00004 0.00016 2.07905 R19 2.07507 -0.00001 -0.00026 0.00027 0.00000 2.07507 R20 2.06369 -0.00002 -0.00004 -0.00015 -0.00019 2.06350 R21 2.51867 0.00019 -0.00025 0.00085 0.00053 2.51921 R22 2.05370 0.00002 -0.00012 0.00001 -0.00011 2.05359 R23 2.05662 0.00007 0.00099 -0.00043 0.00061 2.05723 A1 2.12469 0.00008 0.00077 0.00056 0.00147 2.12616 A2 2.12437 -0.00003 0.00109 -0.00092 0.00016 2.12452 A3 0.93275 -0.00004 -0.01501 -0.00467 -0.01972 0.91303 A4 2.03412 -0.00005 -0.00182 0.00035 -0.00161 2.03250 A5 2.00652 0.00013 0.00096 0.00093 0.00190 2.00843 A6 1.87630 0.00015 0.00746 0.00240 0.00987 1.88617 A7 1.99856 0.00001 0.01407 0.00119 0.01512 2.01367 A8 2.07499 0.00013 0.00145 -0.00041 0.00108 2.07607 A9 2.19079 -0.00004 -0.00132 0.00020 -0.00118 2.18961 A10 2.01740 -0.00009 -0.00014 0.00021 0.00010 2.01750 A11 1.25786 -0.00008 -0.01331 -0.00404 -0.01723 1.24063 A12 1.35489 -0.00002 -0.00710 -0.00204 -0.00913 1.34576 A13 1.90806 -0.00006 -0.00030 -0.00089 -0.00110 1.90696 A14 1.91624 -0.00007 -0.00111 -0.00072 -0.00184 1.91440 A15 1.98008 0.00001 0.00199 0.00116 0.00302 1.98310 A16 1.68031 0.00001 0.00919 0.00205 0.01118 1.69150 A17 1.85863 0.00004 -0.00019 0.00001 -0.00018 1.85845 A18 1.64711 0.00003 -0.01014 -0.00032 -0.01044 1.63666 A19 2.41004 0.00002 0.00144 -0.00039 0.00095 2.41099 A20 1.16219 -0.00005 -0.00942 -0.00046 -0.01002 1.15217 A21 1.98202 0.00000 0.00181 -0.00074 0.00100 1.98302 A22 1.88260 -0.00001 -0.00086 -0.00003 -0.00090 1.88170 A23 0.83638 0.00000 0.00047 -0.00019 0.00031 0.83669 A24 2.48209 -0.00001 0.00487 -0.00074 0.00392 2.48601 A25 1.54731 0.00000 0.00548 0.00109 0.00660 1.55391 A26 1.66740 0.00007 -0.00854 -0.00042 -0.00890 1.65850 A27 1.64817 0.00003 -0.00879 -0.00096 -0.00973 1.63844 A28 2.40521 0.00005 0.00031 0.00049 0.00069 2.40589 A29 1.90637 0.00003 0.00032 0.00098 0.00132 1.90769 A30 1.91725 -0.00005 -0.00130 -0.00049 -0.00177 1.91548 A31 1.86027 -0.00004 -0.00063 -0.00013 -0.00080 1.85947 A32 1.25950 -0.00003 -0.00422 -0.00143 -0.00563 1.25387 A33 2.65695 -0.00005 0.01753 0.00300 0.02040 2.67735 A34 2.01551 0.00001 -0.00031 0.00066 0.00026 2.01576 A35 2.19301 -0.00009 -0.00018 -0.00119 -0.00113 2.19189 A36 2.07467 0.00008 0.00048 0.00053 0.00087 2.07554 A37 0.95264 0.00000 -0.01687 -0.00342 -0.02038 0.93226 A38 2.02316 -0.00009 -0.00704 -0.00172 -0.00873 2.01442 A39 0.83570 -0.00002 -0.02014 -0.00429 -0.02445 0.81125 A40 1.89660 -0.00008 -0.00054 -0.00051 -0.00097 1.89563 A41 1.96860 0.00005 0.01683 0.00437 0.02103 1.98963 A42 2.12753 -0.00010 0.00040 -0.00104 -0.00061 2.12692 A43 2.12440 0.00000 -0.00090 0.00067 -0.00035 2.12405 A44 2.03126 0.00010 0.00050 0.00037 0.00096 2.03221 A45 1.28497 -0.00002 -0.01399 -0.00362 -0.01774 1.26723 D1 -0.00168 -0.00011 -0.00059 -0.00101 -0.00153 -0.00321 D2 3.14127 -0.00010 -0.00574 -0.00199 -0.00764 3.13363 D3 3.13492 0.00001 0.00615 -0.00209 0.00410 3.13902 D4 -0.00532 0.00002 0.00100 -0.00307 -0.00201 -0.00733 D5 1.72901 0.00000 -0.00745 -0.00249 -0.00995 1.71905 D6 -1.41123 0.00001 -0.01260 -0.00347 -0.01607 -1.42730 D7 1.16637 0.00007 0.01695 0.00430 0.02114 1.18751 D8 3.12192 -0.00001 0.01771 0.00317 0.02094 -3.14032 D9 3.12383 0.00008 0.01465 0.00350 0.01792 -3.14143 D10 -1.20381 0.00000 0.01541 0.00238 0.01773 -1.18608 D11 -2.02170 -0.00003 0.01075 0.00611 0.01688 -2.00482 D12 0.01128 -0.00005 0.00972 0.00520 0.01498 0.02627 D13 2.16045 -0.00003 0.01229 0.00506 0.01744 2.17789 D14 2.57057 -0.00006 0.01828 0.00584 0.02415 2.59472 D15 1.12121 -0.00002 0.00576 0.00516 0.01095 1.13216 D16 -3.12899 -0.00004 0.00473 0.00425 0.00905 -3.11994 D17 -0.97982 -0.00002 0.00730 0.00412 0.01151 -0.96832 D18 -0.56971 -0.00005 0.01329 0.00489 0.01821 -0.55149 D19 2.22022 -0.00008 -0.01503 -0.00116 -0.01612 2.20410 D20 -2.02998 -0.00010 -0.01606 -0.00208 -0.01802 -2.04800 D21 0.11918 -0.00008 -0.01349 -0.00221 -0.01556 0.10363 D22 0.52930 -0.00010 -0.00751 -0.00144 -0.00885 0.52045 D23 -3.03150 -0.00001 0.03699 0.00911 0.04607 -2.98544 D24 1.11553 0.00005 0.02681 0.00593 0.03273 1.14827 D25 1.72032 0.00004 -0.00333 -0.00066 -0.00399 1.71633 D26 -2.49902 -0.00004 -0.00437 -0.00209 -0.00637 -2.50539 D27 -0.46279 0.00010 -0.02107 -0.00298 -0.02392 -0.48672 D28 -1.16422 -0.00001 0.01982 0.00336 0.02319 -1.14103 D29 3.00363 -0.00004 0.01887 0.00262 0.02151 3.02514 D30 -3.11912 -0.00003 0.02996 0.00732 0.03714 -3.08198 D31 -1.05044 0.00005 0.03404 0.00767 0.04180 -1.00864 D32 -1.01743 0.00004 0.01470 0.00499 0.01975 -0.99768 D33 2.12374 0.00001 0.01590 0.00337 0.01926 2.14299 D34 -0.90789 0.00001 -0.00050 0.00226 0.00167 -0.90622 D35 2.23328 -0.00003 0.00070 0.00064 0.00117 2.23445 D36 1.08453 0.00005 0.01502 0.00516 0.02020 1.10474 D37 -2.05748 0.00001 0.01622 0.00354 0.01971 -2.03778 D38 3.11909 -0.00001 0.01370 0.00529 0.01899 3.13808 D39 -0.02292 -0.00005 0.01490 0.00367 0.01849 -0.00443 D40 -0.11669 -0.00009 -0.02567 -0.00566 -0.03159 -0.14828 D41 -0.36149 -0.00009 -0.02254 -0.00498 -0.02769 -0.38918 D42 -1.87776 -0.00004 -0.00776 -0.00231 -0.01013 -1.88789 D43 1.26448 -0.00003 -0.00834 -0.00162 -0.01007 1.25441 D44 -1.38613 -0.00003 -0.01590 -0.00283 -0.01879 -1.40492 D45 -1.63093 -0.00002 -0.01278 -0.00216 -0.01489 -1.64582 D46 3.13598 0.00003 0.00201 0.00052 0.00267 3.13866 D47 -0.00496 0.00003 0.00142 0.00120 0.00273 -0.00223 D48 1.75503 -0.00006 -0.01466 -0.00451 -0.01930 1.73573 D49 1.51023 -0.00006 -0.01153 -0.00383 -0.01540 1.49482 D50 -0.00604 -0.00001 0.00326 -0.00116 0.00216 -0.00388 D51 3.13619 0.00000 0.00267 -0.00047 0.00222 3.13841 D52 0.21542 -0.00003 -0.01669 -0.00381 -0.02059 0.19484 D53 -0.71751 -0.00003 -0.00049 -0.00080 -0.00116 -0.71868 D54 2.42469 -0.00002 -0.00105 -0.00015 -0.00111 2.42358 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.078284 0.001800 NO RMS Displacement 0.018388 0.001200 NO Predicted change in Energy=-1.657655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200930 0.097344 0.998535 2 6 0 0.387376 0.522721 0.031922 3 1 0 1.395381 0.692304 1.886952 4 1 0 1.706315 -0.864811 0.939133 5 1 0 -0.098133 1.494747 0.139431 6 6 0 0.068382 -0.226698 -1.232873 7 1 0 0.458621 0.334595 -2.095806 8 1 0 0.587424 -1.194865 -1.230292 9 6 0 -1.447901 -0.445673 -1.458788 10 6 0 -2.087664 -1.337394 -0.430617 11 1 0 -1.578836 -0.889351 -2.456995 12 1 0 -1.960601 0.525167 -1.478515 13 1 0 -1.650306 -2.333341 -0.334791 14 6 0 -3.118055 -1.008099 0.348508 15 1 0 -3.535522 -1.703403 1.071850 16 1 0 -3.586637 -0.027041 0.292940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333101 0.000000 3 H 1.086772 2.118010 0.000000 4 H 1.088432 2.118461 1.849230 0.000000 5 H 2.092453 1.091838 2.434815 3.076210 0.000000 6 C 2.523261 1.504358 3.512662 2.794212 2.207786 7 H 3.190965 2.137216 4.107046 3.493733 2.579188 8 H 2.648370 2.140866 3.732480 2.463180 3.095181 9 C 3.653711 2.555043 4.535770 3.984316 2.853315 10 C 3.862097 3.130462 4.649989 4.061258 3.507735 11 H 4.543276 3.471980 5.497042 4.725093 3.823327 12 H 4.039070 2.791849 4.755724 4.606879 2.650777 13 H 3.976876 3.527566 4.833931 3.878965 4.157931 14 C 4.505349 3.838187 5.062537 4.862500 3.927833 15 H 5.067745 4.628845 5.542346 5.310151 4.786774 16 H 4.840881 4.020341 5.280040 5.397662 3.809076 6 7 8 9 10 6 C 0.000000 7 H 1.100904 0.000000 8 H 1.098526 1.762088 0.000000 9 C 1.548581 2.156255 2.180836 0.000000 10 C 2.554563 3.471594 2.795691 1.503861 0.000000 11 H 2.156598 2.404107 2.508151 1.100187 2.136787 12 H 2.177709 2.503997 3.084244 1.098081 2.140881 13 H 2.863283 3.829704 2.665612 2.206270 1.091959 14 C 3.642078 4.535428 4.032129 2.524293 1.333108 15 H 4.525542 5.490051 4.749437 3.513428 2.118410 16 H 3.965745 4.711793 4.594218 2.796068 2.118367 11 12 13 14 15 11 H 0.000000 12 H 1.761826 0.000000 13 H 2.567872 3.094424 0.000000 14 C 3.202209 2.651154 2.092236 0.000000 15 H 4.116315 3.735139 2.435056 1.086715 0.000000 16 H 3.512405 2.467181 3.076108 1.088637 1.849190 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251830 0.973923 0.198505 2 6 0 1.488483 0.106223 -0.465993 3 1 0 2.760734 1.791837 -0.304591 4 1 0 2.398781 0.900035 1.274437 5 1 0 1.370476 0.224378 -1.544985 6 6 0 0.756666 -1.057919 0.144177 7 1 0 1.176298 -1.996864 -0.248610 8 1 0 0.923618 -1.072060 1.229850 9 6 0 -0.763271 -1.059725 -0.152286 10 6 0 -1.499456 0.095770 0.467764 11 1 0 -1.179650 -2.003543 0.230137 12 1 0 -0.925984 -1.063565 -1.238238 13 1 0 -1.403927 0.186675 1.551731 14 6 0 -2.236566 0.989643 -0.191658 15 1 0 -2.746353 1.801914 0.319500 16 1 0 -2.360111 0.943697 -1.272286 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8025053 2.0921869 1.7285490 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6504329043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758559. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610678059 A.U. after 11 cycles Convg = 0.2953D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062066 -0.000008739 0.000011002 2 6 0.000224759 0.000072481 -0.000015430 3 1 0.000049089 0.000022247 -0.000001949 4 1 -0.000072707 -0.000051323 -0.000018823 5 1 -0.000138005 0.000011486 0.000046008 6 6 0.000257890 -0.000014812 -0.000250504 7 1 -0.000082655 -0.000170806 0.000212429 8 1 -0.000247565 0.000176582 -0.000035077 9 6 0.000056013 0.000212785 -0.000011535 10 6 0.000033114 -0.000505425 0.000207046 11 1 -0.000042117 0.000031540 -0.000074915 12 1 -0.000058447 0.000020165 0.000010488 13 1 0.000066499 -0.000000630 0.000139511 14 6 -0.000069781 0.000352735 -0.000188990 15 1 -0.000017508 -0.000085173 -0.000034484 16 1 0.000103487 -0.000063114 0.000005224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505425 RMS 0.000142119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000204898 RMS 0.000041141 Search for a local minimum. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 DE= -1.61D-05 DEPred=-1.66D-05 R= 9.68D-01 SS= 1.41D+00 RLast= 2.24D-01 DXNew= 4.2066D+00 6.7291D-01 Trust test= 9.68D-01 RLast= 2.24D-01 DXMaxT set to 2.50D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00037 0.00206 0.00835 0.01247 0.01641 Eigenvalues --- 0.02231 0.02451 0.03046 0.03366 0.03623 Eigenvalues --- 0.03734 0.04284 0.04722 0.05701 0.06276 Eigenvalues --- 0.06758 0.07556 0.08365 0.08965 0.09484 Eigenvalues --- 0.10285 0.10524 0.11571 0.11907 0.12878 Eigenvalues --- 0.13649 0.14268 0.15512 0.25546 0.28685 Eigenvalues --- 0.30276 0.32060 0.34285 0.36232 0.36542 Eigenvalues --- 0.36750 0.36895 0.36981 0.38589 0.40609 Eigenvalues --- 0.44366 0.50294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-5.74367841D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59623 -0.95154 0.31403 -0.02438 0.06566 Iteration 1 RMS(Cart)= 0.00224398 RMS(Int)= 0.00012940 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00012928 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012928 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51920 -0.00002 -0.00006 0.00010 -0.00005 2.51915 R2 2.05370 0.00002 -0.00007 0.00008 0.00001 2.05371 R3 2.05684 0.00002 0.00011 0.00002 0.00011 2.05695 R4 8.51388 0.00002 0.00490 0.00135 0.00625 8.52013 R5 9.14794 -0.00002 0.00852 0.00192 0.01064 9.15858 R6 2.06327 0.00008 -0.00005 0.00017 0.00012 2.06340 R7 2.84282 0.00004 0.00006 0.00020 0.00025 2.84307 R8 7.59734 0.00001 0.00400 0.00071 0.00442 7.60176 R9 9.18879 -0.00004 0.00676 0.00154 0.00836 9.19716 R10 2.08041 -0.00020 -0.00043 -0.00009 -0.00065 2.07976 R11 2.07591 -0.00009 -0.00036 -0.00012 -0.00063 2.07529 R12 2.92639 0.00005 -0.00012 0.00022 0.00021 2.92660 R13 4.11527 0.00006 0.00049 0.00005 0.00051 4.11578 R14 4.07473 -0.00008 -0.00021 0.00023 0.00013 4.07486 R15 4.12118 -0.00004 -0.00107 0.00011 -0.00118 4.12000 R16 5.28309 -0.00004 -0.00046 0.00084 0.00037 5.28346 R17 2.84189 0.00012 0.00012 0.00017 0.00062 2.84251 R18 2.07905 0.00006 0.00005 0.00007 0.00012 2.07917 R19 2.07507 0.00000 0.00036 -0.00020 0.00021 2.07528 R20 2.06350 0.00004 -0.00008 0.00005 -0.00003 2.06347 R21 2.51921 -0.00005 0.00041 -0.00059 -0.00016 2.51905 R22 2.05359 0.00004 -0.00004 0.00009 0.00005 2.05365 R23 2.05723 -0.00007 -0.00034 0.00015 -0.00033 2.05689 A1 2.12616 0.00000 0.00070 -0.00017 0.00050 2.12665 A2 2.12452 -0.00002 -0.00048 0.00023 -0.00031 2.12421 A3 0.91303 0.00002 -0.00188 -0.00024 -0.00202 0.91101 A4 2.03250 0.00002 -0.00023 -0.00006 -0.00018 2.03232 A5 2.00843 0.00002 0.00119 -0.00009 0.00105 2.00947 A6 1.88617 0.00003 0.00199 0.00017 0.00210 1.88827 A7 2.01367 -0.00004 0.00038 0.00004 0.00061 2.01429 A8 2.07607 0.00003 -0.00014 0.00042 0.00014 2.07621 A9 2.18961 -0.00001 -0.00002 -0.00036 -0.00030 2.18931 A10 2.01750 -0.00002 0.00014 -0.00006 0.00015 2.01765 A11 1.24063 0.00000 -0.00137 -0.00070 -0.00228 1.23835 A12 1.34576 -0.00002 -0.00123 -0.00034 -0.00149 1.34427 A13 1.90696 -0.00002 -0.00044 0.00023 -0.00032 1.90664 A14 1.91440 -0.00002 -0.00021 -0.00002 -0.00014 1.91426 A15 1.98310 0.00000 0.00061 -0.00023 0.00052 1.98362 A16 1.69150 0.00000 0.00111 -0.00011 0.00103 1.69253 A17 1.85845 0.00004 0.00038 -0.00004 0.00029 1.85874 A18 1.63666 0.00002 -0.00036 0.00010 -0.00025 1.63642 A19 2.41099 -0.00002 -0.00075 -0.00005 -0.00070 2.41029 A20 1.15217 0.00006 -0.00008 -0.00008 0.00004 1.15222 A21 1.98302 -0.00003 -0.00036 0.00018 -0.00016 1.98286 A22 1.88170 -0.00001 0.00010 0.00021 0.00036 1.88206 A23 0.83669 -0.00004 0.00010 -0.00009 -0.00006 0.83664 A24 2.48601 -0.00007 -0.00053 0.00014 -0.00024 2.48577 A25 1.55391 0.00001 0.00065 0.00027 0.00088 1.55479 A26 1.65850 0.00004 -0.00025 0.00004 -0.00030 1.65820 A27 1.63844 0.00003 -0.00022 0.00017 -0.00009 1.63835 A28 2.40589 0.00000 0.00014 -0.00004 0.00022 2.40612 A29 1.90769 0.00003 0.00070 -0.00008 0.00058 1.90828 A30 1.91548 0.00002 -0.00023 -0.00030 -0.00048 1.91500 A31 1.85947 -0.00003 -0.00044 -0.00002 -0.00043 1.85903 A32 1.25387 0.00004 -0.00031 -0.00022 -0.00059 1.25328 A33 2.67735 -0.00002 0.00074 0.00089 0.00177 2.67912 A34 2.01576 0.00006 0.00054 0.00036 0.00104 2.01680 A35 2.19189 -0.00005 -0.00069 -0.00061 -0.00156 2.19033 A36 2.07554 -0.00001 0.00015 0.00025 0.00052 2.07605 A37 0.93226 0.00000 -0.00125 -0.00087 -0.00205 0.93021 A38 2.01442 -0.00001 -0.00100 -0.00016 -0.00117 2.01325 A39 0.81125 -0.00001 -0.00162 -0.00104 -0.00273 0.80852 A40 1.89563 -0.00001 -0.00027 0.00003 -0.00028 1.89534 A41 1.98963 0.00000 0.00159 0.00021 0.00208 1.99172 A42 2.12692 -0.00004 -0.00053 -0.00009 -0.00060 2.12631 A43 2.12405 0.00000 0.00000 -0.00011 -0.00005 2.12401 A44 2.03221 0.00004 0.00053 0.00020 0.00065 2.03287 A45 1.26723 0.00002 -0.00162 0.00001 -0.00144 1.26579 D1 -0.00321 -0.00005 -0.00134 -0.00041 -0.00185 -0.00506 D2 3.13363 -0.00001 -0.00134 0.00014 -0.00128 3.13235 D3 3.13902 -0.00003 -0.00039 -0.00076 -0.00128 3.13774 D4 -0.00733 0.00000 -0.00040 -0.00021 -0.00071 -0.00804 D5 1.71905 -0.00001 -0.00117 -0.00054 -0.00180 1.71726 D6 -1.42730 0.00003 -0.00117 0.00000 -0.00123 -1.42853 D7 1.18751 0.00004 0.00189 0.00135 0.00357 1.19108 D8 -3.14032 0.00000 0.00196 0.00115 0.00309 -3.13723 D9 -3.14143 0.00003 0.00171 0.00115 0.00314 -3.13829 D10 -1.18608 -0.00001 0.00178 0.00094 0.00266 -1.18342 D11 -2.00482 0.00000 0.00209 -0.00007 0.00195 -2.00287 D12 0.02627 0.00002 0.00219 0.00001 0.00204 0.02830 D13 2.17789 -0.00001 0.00182 -0.00016 0.00146 2.17935 D14 2.59472 -0.00002 0.00215 -0.00017 0.00189 2.59661 D15 1.13216 0.00003 0.00209 0.00047 0.00250 1.13466 D16 -3.11994 0.00006 0.00219 0.00054 0.00259 -3.11735 D17 -0.96832 0.00003 0.00182 0.00037 0.00201 -0.96630 D18 -0.55149 0.00002 0.00215 0.00037 0.00244 -0.54905 D19 2.20410 0.00003 -0.00063 -0.00058 -0.00138 2.20272 D20 -2.04800 0.00005 -0.00053 -0.00051 -0.00129 -2.04929 D21 0.10363 0.00002 -0.00091 -0.00068 -0.00187 0.10176 D22 0.52045 0.00001 -0.00057 -0.00068 -0.00144 0.51901 D23 -2.98544 0.00001 0.00513 0.00143 0.00644 -2.97900 D24 1.14827 0.00003 0.00329 0.00097 0.00428 1.15254 D25 1.71633 -0.00002 -0.00024 -0.00031 -0.00056 1.71577 D26 -2.50539 -0.00003 -0.00065 -0.00007 -0.00085 -2.50624 D27 -0.48672 0.00004 -0.00135 0.00000 -0.00148 -0.48820 D28 -1.14103 -0.00003 0.00169 0.00044 0.00209 -1.13895 D29 3.02514 -0.00004 0.00096 0.00028 0.00119 3.02633 D30 -3.08198 0.00002 0.00404 0.00186 0.00596 -3.07602 D31 -1.00864 0.00006 0.00472 0.00262 0.00722 -1.00142 D32 -0.99768 0.00005 0.00260 0.00174 0.00423 -0.99345 D33 2.14299 0.00003 0.00095 0.00134 0.00227 2.14527 D34 -0.90622 0.00005 0.00093 0.00155 0.00262 -0.90360 D35 2.23445 0.00002 -0.00071 0.00115 0.00066 2.23511 D36 1.10474 0.00004 0.00299 0.00206 0.00501 1.10975 D37 -2.03778 0.00001 0.00134 0.00167 0.00305 -2.03472 D38 3.13808 0.00004 0.00273 0.00183 0.00455 -3.14055 D39 -0.00443 0.00001 0.00109 0.00143 0.00259 -0.00184 D40 -0.14828 -0.00007 -0.00358 -0.00215 -0.00543 -0.15371 D41 -0.38918 -0.00007 -0.00306 -0.00214 -0.00494 -0.39412 D42 -1.88789 -0.00008 -0.00178 -0.00156 -0.00322 -1.89110 D43 1.25441 -0.00007 -0.00117 -0.00230 -0.00330 1.25110 D44 -1.40492 0.00001 -0.00093 -0.00064 -0.00156 -1.40648 D45 -1.64582 0.00001 -0.00041 -0.00063 -0.00107 -1.64689 D46 3.13866 0.00000 0.00087 -0.00005 0.00065 3.13931 D47 -0.00223 0.00001 0.00147 -0.00079 0.00057 -0.00166 D48 1.73573 -0.00002 -0.00263 -0.00105 -0.00358 1.73215 D49 1.49482 -0.00001 -0.00210 -0.00104 -0.00309 1.49174 D50 -0.00388 -0.00003 -0.00082 -0.00046 -0.00136 -0.00525 D51 3.13841 -0.00002 -0.00022 -0.00120 -0.00145 3.13696 D52 0.19484 -0.00002 -0.00212 -0.00061 -0.00266 0.19218 D53 -0.71868 -0.00001 -0.00068 0.00053 -0.00034 -0.71902 D54 2.42358 0.00000 -0.00011 -0.00017 -0.00042 2.42316 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.011469 0.001800 NO RMS Displacement 0.002246 0.001200 NO Predicted change in Energy=-9.719824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202852 0.096756 0.997792 2 6 0 0.387221 0.522249 0.033017 3 1 0 1.398698 0.690737 1.886566 4 1 0 1.709258 -0.864783 0.936107 5 1 0 -0.100410 1.493016 0.142912 6 6 0 0.068078 -0.226058 -1.232555 7 1 0 0.457913 0.336289 -2.094547 8 1 0 0.587240 -1.193788 -1.230913 9 6 0 -1.448116 -0.446265 -1.458635 10 6 0 -2.087448 -1.337700 -0.429469 11 1 0 -1.579001 -0.890109 -2.456845 12 1 0 -1.961720 0.524218 -1.478722 13 1 0 -1.647474 -2.332013 -0.328965 14 6 0 -3.119726 -1.007449 0.346601 15 1 0 -3.536964 -1.701436 1.071381 16 1 0 -3.589627 -0.027462 0.286871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333075 0.000000 3 H 1.086779 2.118282 0.000000 4 H 1.088489 2.118304 1.849178 0.000000 5 H 2.092571 1.091902 2.435427 3.076243 0.000000 6 C 2.523166 1.504489 3.512830 2.793660 2.208057 7 H 3.189807 2.136844 4.106089 3.491891 2.579915 8 H 2.647943 2.140632 3.732100 2.462345 3.095024 9 C 3.654660 2.555681 4.537345 3.984841 2.853433 10 C 3.862747 3.130062 4.650999 4.062441 3.505552 11 H 4.543911 3.472779 5.498271 4.724977 3.824167 12 H 4.041084 2.793363 4.758708 4.608340 2.651932 13 H 3.972853 3.523893 4.829571 3.875670 4.152942 14 C 4.508659 3.838878 5.066704 4.866925 3.925569 15 H 5.069987 4.628412 5.545068 5.314239 4.782937 16 H 4.846513 4.022678 5.287553 5.403775 3.808834 6 7 8 9 10 6 C 0.000000 7 H 1.100561 0.000000 8 H 1.098195 1.761739 0.000000 9 C 1.548692 2.156321 2.180212 0.000000 10 C 2.554797 3.471827 2.795886 1.504189 0.000000 11 H 2.157016 2.405063 2.507535 1.100250 2.137548 12 H 2.177979 2.503833 3.083853 1.098193 2.140905 13 H 2.862628 3.830113 2.665148 2.207248 1.091942 14 C 3.642307 4.534792 4.032973 2.523507 1.333022 15 H 4.525614 5.489486 4.750507 3.512794 2.118006 16 H 3.965715 4.710206 4.594584 2.794326 2.118114 11 12 13 14 15 11 H 0.000000 12 H 1.761681 0.000000 13 H 2.571313 3.094955 0.000000 14 C 3.201080 2.649299 2.092459 0.000000 15 H 4.115854 3.733356 2.434906 1.086743 0.000000 16 H 3.509239 2.464092 3.076063 1.088461 1.849437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.253680 0.972541 0.198017 2 6 0 1.488152 0.106852 -0.466542 3 1 0 2.763509 1.790377 -0.304284 4 1 0 2.402033 0.896592 1.273671 5 1 0 1.367529 0.227353 -1.545050 6 6 0 0.756541 -1.057719 0.143380 7 1 0 1.175863 -1.995973 -0.250427 8 1 0 0.924214 -1.072459 1.228599 9 6 0 -0.763908 -1.059420 -0.151038 10 6 0 -1.498857 0.097370 0.468858 11 1 0 -1.180278 -2.003008 0.232145 12 1 0 -0.928244 -1.063842 -1.236857 13 1 0 -1.399027 0.192831 1.552029 14 6 0 -2.238052 0.988337 -0.191988 15 1 0 -2.746521 1.802221 0.317975 16 1 0 -2.364413 0.938142 -1.271924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8085000 2.0904993 1.7279565 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6429474293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758559. SCF Done: E(RB3LYP) = -234.610680516 A.U. after 8 cycles Convg = 0.9039D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016016 -0.000069711 0.000009973 2 6 0.000082628 0.000067997 -0.000020274 3 1 -0.000011749 0.000022731 0.000001783 4 1 -0.000056426 -0.000009209 -0.000022539 5 1 -0.000068192 -0.000000171 0.000009200 6 6 0.000013699 0.000014672 -0.000076771 7 1 -0.000025195 -0.000087288 0.000027160 8 1 -0.000097185 0.000017483 -0.000045355 9 6 0.000059199 0.000203332 0.000057563 10 6 0.000190336 -0.000199125 0.000086317 11 1 0.000007948 0.000003816 -0.000026445 12 1 -0.000024586 -0.000040614 0.000020699 13 1 0.000031205 -0.000003225 0.000057728 14 6 -0.000077400 0.000092313 -0.000073099 15 1 -0.000066020 -0.000023806 -0.000017963 16 1 0.000025721 0.000010806 0.000012023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203332 RMS 0.000067490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073385 RMS 0.000020247 Search for a local minimum. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 DE= -2.46D-06 DEPred=-9.72D-07 R= 2.53D+00 SS= 1.41D+00 RLast= 2.74D-02 DXNew= 4.2066D+00 8.2343D-02 Trust test= 2.53D+00 RLast= 2.74D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00034 0.00214 0.00827 0.01046 0.01693 Eigenvalues --- 0.02063 0.02345 0.02567 0.03088 0.03635 Eigenvalues --- 0.03691 0.03915 0.04720 0.05636 0.06233 Eigenvalues --- 0.06759 0.07666 0.08351 0.09026 0.09479 Eigenvalues --- 0.10232 0.10741 0.11586 0.11985 0.12930 Eigenvalues --- 0.13599 0.14589 0.15528 0.25006 0.26838 Eigenvalues --- 0.30145 0.31807 0.34267 0.36275 0.36549 Eigenvalues --- 0.36748 0.36896 0.36987 0.37933 0.40553 Eigenvalues --- 0.44715 0.50254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.34206486D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58813 -0.43496 -0.34981 0.16030 0.03635 Iteration 1 RMS(Cart)= 0.00228377 RMS(Int)= 0.00005956 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00005908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005908 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51915 0.00001 0.00013 -0.00008 -0.00002 2.51913 R2 2.05371 0.00001 -0.00003 0.00003 0.00000 2.05371 R3 2.05695 -0.00001 0.00017 -0.00014 0.00001 2.05696 R4 8.52013 0.00000 0.00727 0.00140 0.00867 8.52880 R5 9.15858 -0.00001 0.01097 0.00148 0.01256 9.17114 R6 2.06340 0.00003 0.00006 0.00001 0.00007 2.06347 R7 2.84307 0.00000 0.00018 0.00006 0.00023 2.84331 R8 7.60176 0.00001 0.00585 0.00113 0.00684 7.60860 R9 9.19716 -0.00003 0.00964 0.00156 0.01124 9.20839 R10 2.07976 -0.00004 -0.00042 0.00011 -0.00036 2.07940 R11 2.07529 0.00001 -0.00043 0.00021 -0.00027 2.07501 R12 2.92660 -0.00003 -0.00014 -0.00023 -0.00032 2.92628 R13 4.11578 0.00000 0.00046 -0.00018 0.00027 4.11605 R14 4.07486 -0.00004 -0.00028 -0.00024 -0.00047 4.07439 R15 4.12000 -0.00002 -0.00096 0.00013 -0.00093 4.11908 R16 5.28346 -0.00003 -0.00070 0.00118 0.00045 5.28391 R17 2.84251 0.00004 -0.00003 0.00011 0.00023 2.84274 R18 2.07917 0.00002 0.00009 0.00002 0.00011 2.07929 R19 2.07528 -0.00002 0.00015 -0.00007 0.00011 2.07539 R20 2.06347 0.00002 -0.00005 0.00003 -0.00001 2.06346 R21 2.51905 0.00007 0.00011 0.00006 0.00016 2.51920 R22 2.05365 0.00003 0.00002 0.00003 0.00005 2.05370 R23 2.05689 0.00000 -0.00005 0.00001 -0.00012 2.05678 A1 2.12665 -0.00002 0.00027 0.00001 0.00029 2.12695 A2 2.12421 -0.00001 -0.00021 -0.00004 -0.00030 2.12391 A3 0.91101 0.00002 -0.00201 0.00004 -0.00191 0.90910 A4 2.03232 0.00003 -0.00006 0.00003 0.00001 2.03233 A5 2.00947 -0.00001 0.00035 0.00002 0.00034 2.00982 A6 1.88827 -0.00001 0.00110 0.00025 0.00132 1.88959 A7 2.01429 -0.00002 0.00075 0.00006 0.00091 2.01520 A8 2.07621 0.00003 0.00026 0.00006 0.00024 2.07645 A9 2.18931 -0.00002 -0.00002 -0.00010 -0.00009 2.18922 A10 2.01765 -0.00001 -0.00025 0.00004 -0.00015 2.01751 A11 1.23835 -0.00001 -0.00238 -0.00012 -0.00260 1.23575 A12 1.34427 0.00001 -0.00132 -0.00032 -0.00159 1.34268 A13 1.90664 0.00000 -0.00011 0.00027 0.00012 1.90676 A14 1.91426 0.00001 -0.00019 0.00026 0.00012 1.91439 A15 1.98362 -0.00002 0.00013 -0.00031 -0.00012 1.98350 A16 1.69253 -0.00002 0.00037 -0.00013 0.00024 1.69277 A17 1.85874 0.00000 0.00046 -0.00027 0.00016 1.85890 A18 1.63642 0.00002 -0.00001 -0.00020 -0.00020 1.63621 A19 2.41029 -0.00001 -0.00055 0.00011 -0.00040 2.40989 A20 1.15222 0.00001 0.00020 -0.00034 -0.00006 1.15216 A21 1.98286 -0.00001 -0.00006 0.00031 0.00024 1.98310 A22 1.88206 -0.00002 0.00007 -0.00003 0.00007 1.88213 A23 0.83664 0.00000 0.00011 -0.00001 0.00007 0.83670 A24 2.48577 -0.00001 -0.00017 0.00040 0.00028 2.48605 A25 1.55479 -0.00001 0.00023 0.00002 0.00025 1.55504 A26 1.65820 0.00004 0.00020 -0.00013 0.00004 1.65824 A27 1.63835 -0.00001 0.00015 -0.00028 -0.00015 1.63821 A28 2.40612 0.00004 0.00034 0.00006 0.00045 2.40656 A29 1.90828 0.00000 0.00050 -0.00021 0.00027 1.90855 A30 1.91500 -0.00001 -0.00046 -0.00010 -0.00053 1.91448 A31 1.85903 0.00000 -0.00041 -0.00003 -0.00043 1.85860 A32 1.25328 0.00001 -0.00099 0.00003 -0.00101 1.25227 A33 2.67912 0.00002 0.00181 0.00130 0.00316 2.68229 A34 2.01680 0.00003 0.00046 0.00031 0.00084 2.01764 A35 2.19033 -0.00002 -0.00072 -0.00040 -0.00122 2.18911 A36 2.07605 0.00000 0.00026 0.00010 0.00038 2.07643 A37 0.93021 -0.00002 -0.00196 -0.00106 -0.00301 0.92720 A38 2.01325 0.00002 -0.00049 0.00042 -0.00006 2.01319 A39 0.80852 -0.00002 -0.00229 -0.00120 -0.00354 0.80498 A40 1.89534 0.00002 0.00013 0.00063 0.00075 1.89609 A41 1.99172 0.00000 0.00161 -0.00004 0.00171 1.99343 A42 2.12631 0.00001 -0.00053 0.00039 -0.00012 2.12620 A43 2.12401 -0.00001 0.00010 -0.00036 -0.00027 2.12374 A44 2.03287 0.00000 0.00043 -0.00002 0.00039 2.03325 A45 1.26579 0.00001 -0.00158 0.00019 -0.00132 1.26448 D1 -0.00506 -0.00002 -0.00122 -0.00025 -0.00151 -0.00657 D2 3.13235 0.00000 -0.00031 0.00007 -0.00027 3.13208 D3 3.13774 -0.00002 -0.00118 0.00005 -0.00119 3.13656 D4 -0.00804 0.00000 -0.00027 0.00038 0.00006 -0.00798 D5 1.71726 -0.00001 -0.00197 -0.00021 -0.00222 1.71503 D6 -1.42853 0.00000 -0.00106 0.00011 -0.00097 -1.42950 D7 1.19108 0.00002 0.00196 0.00084 0.00296 1.19404 D8 -3.13723 0.00001 0.00137 0.00085 0.00221 -3.13502 D9 -3.13829 0.00001 0.00177 0.00085 0.00274 -3.13555 D10 -1.18342 0.00000 0.00118 0.00086 0.00200 -1.18142 D11 -2.00287 0.00000 0.00223 -0.00064 0.00155 -2.00132 D12 0.02830 0.00000 0.00262 -0.00066 0.00188 0.03018 D13 2.17935 -0.00001 0.00209 -0.00052 0.00148 2.18083 D14 2.59661 -0.00002 0.00213 -0.00041 0.00166 2.59827 D15 1.13466 0.00001 0.00311 -0.00032 0.00277 1.13743 D16 -3.11735 0.00002 0.00350 -0.00034 0.00309 -3.11426 D17 -0.96630 0.00001 0.00297 -0.00020 0.00269 -0.96362 D18 -0.54905 0.00000 0.00301 -0.00010 0.00287 -0.54618 D19 2.20272 0.00001 -0.00065 -0.00070 -0.00143 2.20129 D20 -2.04929 0.00001 -0.00026 -0.00072 -0.00110 -2.05039 D21 0.10176 0.00001 -0.00079 -0.00058 -0.00151 0.10025 D22 0.51901 -0.00001 -0.00075 -0.00048 -0.00132 0.51769 D23 -2.97900 0.00000 0.00465 0.00116 0.00571 -2.97329 D24 1.15254 0.00001 0.00278 0.00088 0.00366 1.15621 D25 1.71577 -0.00002 -0.00033 -0.00020 -0.00054 1.71522 D26 -2.50624 -0.00001 -0.00030 0.00011 -0.00024 -2.50648 D27 -0.48820 0.00001 -0.00013 -0.00052 -0.00072 -0.48891 D28 -1.13895 -0.00002 0.00083 0.00028 0.00109 -1.13786 D29 3.02633 -0.00001 0.00019 0.00038 0.00054 3.02687 D30 -3.07602 0.00001 0.00417 0.00144 0.00561 -3.07041 D31 -1.00142 0.00003 0.00406 0.00267 0.00668 -0.99473 D32 -0.99345 0.00003 0.00397 0.00110 0.00502 -0.98843 D33 2.14527 0.00004 0.00255 0.00165 0.00419 2.14946 D34 -0.90360 0.00005 0.00321 0.00101 0.00427 -0.89933 D35 2.23511 0.00005 0.00180 0.00156 0.00344 2.23856 D36 1.10975 0.00001 0.00437 0.00111 0.00546 1.11521 D37 -2.03472 0.00001 0.00296 0.00167 0.00463 -2.03009 D38 -3.14055 0.00000 0.00391 0.00089 0.00480 -3.13576 D39 -0.00184 0.00001 0.00250 0.00145 0.00397 0.00213 D40 -0.15371 -0.00003 -0.00302 -0.00203 -0.00493 -0.15864 D41 -0.39412 -0.00003 -0.00264 -0.00205 -0.00459 -0.39872 D42 -1.89110 -0.00004 -0.00166 -0.00180 -0.00341 -1.89452 D43 1.25110 -0.00004 -0.00137 -0.00244 -0.00374 1.24737 D44 -1.40648 0.00000 -0.00118 -0.00071 -0.00188 -1.40836 D45 -1.64689 -0.00001 -0.00080 -0.00073 -0.00155 -1.64843 D46 3.13931 -0.00001 0.00018 -0.00048 -0.00036 3.13895 D47 -0.00166 -0.00001 0.00047 -0.00112 -0.00069 -0.00235 D48 1.73215 0.00000 -0.00264 -0.00014 -0.00274 1.72941 D49 1.49174 0.00000 -0.00226 -0.00016 -0.00240 1.48934 D50 -0.00525 -0.00001 -0.00127 0.00009 -0.00122 -0.00646 D51 3.13696 -0.00001 -0.00099 -0.00054 -0.00154 3.13542 D52 0.19218 -0.00001 -0.00195 -0.00053 -0.00246 0.18972 D53 -0.71902 0.00002 0.00017 0.00093 0.00100 -0.71802 D54 2.42316 0.00002 0.00044 0.00033 0.00069 2.42384 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.011034 0.001800 NO RMS Displacement 0.002286 0.001200 NO Predicted change in Energy=-1.019576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205175 0.096475 0.996920 2 6 0 0.387608 0.521739 0.033696 3 1 0 1.401601 0.689645 1.886108 4 1 0 1.712955 -0.864211 0.933170 5 1 0 -0.102500 1.491066 0.145649 6 6 0 0.068079 -0.225810 -1.232373 7 1 0 0.457181 0.337114 -2.094075 8 1 0 0.587190 -1.193404 -1.231664 9 6 0 -1.448013 -0.446357 -1.457630 10 6 0 -2.087054 -1.337623 -0.427958 11 1 0 -1.579414 -0.890045 -2.455908 12 1 0 -1.962205 0.523879 -1.477575 13 1 0 -1.644498 -2.330344 -0.323226 14 6 0 -3.122113 -1.007320 0.344520 15 1 0 -3.539945 -1.700356 1.069910 16 1 0 -3.593274 -0.028243 0.281032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333066 0.000000 3 H 1.086779 2.118444 0.000000 4 H 1.088494 2.118125 1.849188 0.000000 5 H 2.092740 1.091941 2.435938 3.076263 0.000000 6 C 2.523212 1.504612 3.513013 2.793340 2.208100 7 H 3.189303 2.136899 4.105857 3.490611 2.580932 8 H 2.648070 2.140720 3.732243 2.462158 3.095002 9 C 3.654981 2.555536 4.537773 3.985253 2.852107 10 C 3.863377 3.129584 4.651390 4.064093 3.502707 11 H 4.544137 3.472814 5.498634 4.725062 3.823488 12 H 4.042042 2.793845 4.759941 4.609261 2.651190 13 H 3.968989 3.520117 4.824957 3.873057 4.147381 14 C 4.513248 3.840933 5.071506 4.872871 3.924225 15 H 5.074455 4.630023 5.549519 5.320789 4.780738 16 H 4.853159 4.026297 5.295319 5.411117 3.809478 6 7 8 9 10 6 C 0.000000 7 H 1.100371 0.000000 8 H 1.098050 1.761573 0.000000 9 C 1.548521 2.156074 2.179722 0.000000 10 C 2.554958 3.471862 2.796126 1.504312 0.000000 11 H 2.156961 2.405112 2.506985 1.100311 2.137898 12 H 2.178122 2.503674 3.083659 1.098249 2.140671 13 H 2.861561 3.829921 2.664268 2.207915 1.091934 14 C 3.643442 4.534931 4.034589 2.522902 1.333105 15 H 4.526879 5.489910 4.752630 3.512429 2.118036 16 H 3.966728 4.709650 4.595881 2.792832 2.117980 11 12 13 14 15 11 H 0.000000 12 H 1.761490 0.000000 13 H 2.574302 3.095166 0.000000 14 C 3.199386 2.647638 2.092754 0.000000 15 H 4.114812 3.731778 2.435248 1.086772 0.000000 16 H 3.505592 2.461285 3.076121 1.088400 1.849631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255568 0.971642 0.197289 2 6 0 1.488080 0.107454 -0.466945 3 1 0 2.765349 1.789729 -0.304653 4 1 0 2.405831 0.893805 1.272548 5 1 0 1.364319 0.230021 -1.544904 6 6 0 0.756771 -1.057461 0.142988 7 1 0 1.175501 -1.995456 -0.251532 8 1 0 0.924956 -1.072726 1.227974 9 6 0 -0.763747 -1.058603 -0.150166 10 6 0 -1.498041 0.098779 0.469698 11 1 0 -1.180231 -2.002104 0.233280 12 1 0 -0.929346 -1.063189 -1.235849 13 1 0 -1.394009 0.198365 1.552094 14 6 0 -2.240839 0.986266 -0.191957 15 1 0 -2.749239 1.800908 0.316926 16 1 0 -2.369880 0.932188 -1.271326 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8166242 2.0881804 1.7270592 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6347298621 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758559. SCF Done: E(RB3LYP) = -234.610681848 A.U. after 8 cycles Convg = 0.8116D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046490 -0.000084735 -0.000015307 2 6 -0.000014277 0.000035783 -0.000031174 3 1 -0.000043380 0.000020147 0.000005879 4 1 -0.000030332 0.000003119 -0.000016533 5 1 0.000001656 0.000006343 -0.000009013 6 6 -0.000071372 0.000054352 0.000065860 7 1 0.000026837 -0.000027911 -0.000057949 8 1 -0.000016018 -0.000044563 -0.000041786 9 6 -0.000005458 0.000159490 0.000013567 10 6 0.000141981 -0.000006367 0.000143508 11 1 0.000024350 -0.000022193 0.000006091 12 1 0.000014132 -0.000056475 0.000020220 13 1 -0.000005075 -0.000008479 -0.000009612 14 6 0.000033071 -0.000060974 -0.000069784 15 1 -0.000070910 0.000014524 -0.000011722 16 1 -0.000031697 0.000017939 0.000007754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159490 RMS 0.000051013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000054356 RMS 0.000017212 Search for a local minimum. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 DE= -1.33D-06 DEPred=-1.02D-06 R= 1.31D+00 SS= 1.41D+00 RLast= 3.07D-02 DXNew= 4.2066D+00 9.2013D-02 Trust test= 1.31D+00 RLast= 3.07D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00031 0.00208 0.00765 0.00873 0.01635 Eigenvalues --- 0.01946 0.02293 0.02525 0.03070 0.03650 Eigenvalues --- 0.03685 0.03874 0.04723 0.05540 0.06276 Eigenvalues --- 0.06784 0.07634 0.08382 0.09157 0.09484 Eigenvalues --- 0.10238 0.10900 0.11573 0.11816 0.12912 Eigenvalues --- 0.13830 0.14777 0.15521 0.25150 0.26444 Eigenvalues --- 0.30125 0.31867 0.34512 0.36260 0.36551 Eigenvalues --- 0.36818 0.36898 0.36980 0.38678 0.40546 Eigenvalues --- 0.44787 0.49951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.30674009D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.18175 -1.57199 0.30985 0.18831 -0.10790 Iteration 1 RMS(Cart)= 0.00358973 RMS(Int)= 0.00006437 Iteration 2 RMS(Cart)= 0.00001294 RMS(Int)= 0.00006183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51913 0.00002 0.00007 0.00006 0.00018 2.51931 R2 2.05371 0.00001 0.00001 -0.00001 0.00000 2.05372 R3 2.05696 -0.00001 -0.00003 0.00003 0.00002 2.05697 R4 8.52880 -0.00002 0.01132 0.00430 0.01561 8.54442 R5 9.17114 0.00001 0.01691 0.00589 0.02269 9.19384 R6 2.06347 0.00000 0.00004 -0.00002 0.00002 2.06349 R7 2.84331 -0.00005 0.00016 -0.00016 0.00001 2.84332 R8 7.60860 0.00001 0.00926 0.00370 0.01309 7.62169 R9 9.20839 -0.00003 0.01586 0.00498 0.02080 9.22919 R10 2.07940 0.00004 -0.00003 0.00004 0.00006 2.07946 R11 2.07501 0.00004 0.00003 -0.00001 0.00008 2.07510 R12 2.92628 -0.00004 -0.00049 0.00004 -0.00047 2.92581 R13 4.11605 -0.00003 0.00005 0.00001 0.00007 4.11613 R14 4.07439 0.00000 -0.00073 0.00022 -0.00056 4.07383 R15 4.11908 -0.00001 -0.00031 -0.00015 -0.00035 4.11873 R16 5.28391 -0.00001 0.00197 0.00012 0.00210 5.28602 R17 2.84274 0.00002 -0.00014 0.00020 -0.00011 2.84262 R18 2.07929 0.00000 0.00009 0.00000 0.00009 2.07938 R19 2.07539 -0.00003 -0.00005 -0.00005 -0.00014 2.07525 R20 2.06346 0.00001 0.00000 -0.00003 -0.00003 2.06343 R21 2.51920 0.00001 0.00018 -0.00018 0.00001 2.51921 R22 2.05370 0.00001 0.00004 -0.00002 0.00002 2.05372 R23 2.05678 0.00002 0.00012 -0.00004 0.00015 2.05693 A1 2.12695 -0.00003 0.00009 -0.00008 0.00002 2.12697 A2 2.12391 0.00001 -0.00011 -0.00003 -0.00010 2.12381 A3 0.90910 0.00001 -0.00253 -0.00078 -0.00335 0.90575 A4 2.03233 0.00002 0.00002 0.00011 0.00008 2.03241 A5 2.00982 -0.00002 -0.00016 -0.00003 -0.00016 2.00966 A6 1.88959 -0.00002 0.00100 0.00028 0.00131 1.89090 A7 2.01520 0.00000 0.00194 0.00018 0.00203 2.01723 A8 2.07645 0.00002 0.00036 -0.00001 0.00043 2.07689 A9 2.18922 -0.00002 -0.00009 -0.00007 -0.00019 2.18903 A10 2.01751 0.00000 -0.00027 0.00008 -0.00024 2.01727 A11 1.23575 0.00000 -0.00320 -0.00032 -0.00341 1.23233 A12 1.34268 0.00001 -0.00170 -0.00067 -0.00240 1.34027 A13 1.90676 0.00001 0.00031 0.00010 0.00044 1.90721 A14 1.91439 0.00001 0.00011 0.00002 0.00008 1.91446 A15 1.98350 -0.00001 -0.00026 0.00008 -0.00023 1.98326 A16 1.69277 -0.00001 0.00043 0.00023 0.00066 1.69343 A17 1.85890 -0.00002 -0.00001 -0.00018 -0.00016 1.85874 A18 1.63621 0.00001 -0.00082 0.00005 -0.00079 1.63543 A19 2.40989 -0.00001 0.00003 -0.00015 -0.00015 2.40974 A20 1.15216 0.00000 -0.00076 0.00004 -0.00081 1.15135 A21 1.98310 0.00000 0.00048 0.00000 0.00048 1.98358 A22 1.88213 -0.00001 -0.00015 -0.00017 -0.00033 1.88180 A23 0.83670 0.00001 0.00011 -0.00006 0.00008 0.83678 A24 2.48605 0.00001 0.00081 -0.00004 0.00073 2.48678 A25 1.55504 -0.00001 0.00027 -0.00002 0.00026 1.55529 A26 1.65824 0.00002 -0.00043 -0.00003 -0.00042 1.65781 A27 1.63821 -0.00002 -0.00078 -0.00039 -0.00115 1.63706 A28 2.40656 0.00003 0.00045 0.00005 0.00046 2.40703 A29 1.90855 -0.00002 0.00003 -0.00014 -0.00009 1.90846 A30 1.91448 -0.00001 -0.00050 0.00010 -0.00043 1.91405 A31 1.85860 0.00001 -0.00028 0.00020 -0.00008 1.85852 A32 1.25227 -0.00001 -0.00137 -0.00028 -0.00161 1.25066 A33 2.68229 0.00003 0.00440 0.00142 0.00577 2.68806 A34 2.01764 0.00000 0.00048 0.00002 0.00043 2.01807 A35 2.18911 0.00000 -0.00077 -0.00010 -0.00074 2.18837 A36 2.07643 0.00000 0.00028 0.00008 0.00031 2.07674 A37 0.92720 -0.00003 -0.00400 -0.00134 -0.00535 0.92184 A38 2.01319 0.00003 -0.00004 0.00048 0.00043 2.01362 A39 0.80498 -0.00003 -0.00458 -0.00144 -0.00598 0.79900 A40 1.89609 0.00003 0.00097 0.00067 0.00165 1.89774 A41 1.99343 0.00001 0.00246 0.00073 0.00306 1.99649 A42 2.12620 0.00003 0.00016 0.00015 0.00030 2.12650 A43 2.12374 -0.00001 -0.00031 -0.00004 -0.00038 2.12336 A44 2.03325 -0.00002 0.00016 -0.00011 0.00007 2.03332 A45 1.26448 0.00000 -0.00197 -0.00062 -0.00266 1.26182 D1 -0.00657 0.00001 -0.00085 0.00035 -0.00045 -0.00702 D2 3.13208 0.00001 -0.00005 0.00014 0.00013 3.13221 D3 3.13656 0.00000 -0.00048 0.00002 -0.00038 3.13617 D4 -0.00798 0.00001 0.00033 -0.00019 0.00020 -0.00778 D5 1.71503 0.00000 -0.00241 -0.00003 -0.00239 1.71264 D6 -1.42950 0.00001 -0.00160 -0.00024 -0.00181 -1.43130 D7 1.19404 0.00001 0.00326 0.00088 0.00398 1.19802 D8 -3.13502 0.00003 0.00249 0.00050 0.00299 -3.13203 D9 -3.13555 -0.00001 0.00295 0.00064 0.00347 -3.13208 D10 -1.18142 0.00000 0.00219 0.00026 0.00248 -1.17894 D11 -2.00132 0.00000 0.00189 0.00109 0.00302 -1.99829 D12 0.03018 0.00000 0.00212 0.00094 0.00313 0.03332 D13 2.18083 0.00000 0.00210 0.00083 0.00303 2.18386 D14 2.59827 -0.00001 0.00256 0.00094 0.00356 2.60182 D15 1.13743 0.00000 0.00267 0.00088 0.00359 1.14101 D16 -3.11426 0.00000 0.00290 0.00073 0.00370 -3.11056 D17 -0.96362 0.00000 0.00288 0.00063 0.00360 -0.96002 D18 -0.54618 -0.00001 0.00334 0.00074 0.00412 -0.54206 D19 2.20129 0.00001 -0.00220 -0.00001 -0.00212 2.19917 D20 -2.05039 0.00001 -0.00198 -0.00016 -0.00200 -2.05240 D21 0.10025 0.00000 -0.00199 -0.00026 -0.00211 0.09814 D22 0.51769 -0.00001 -0.00153 -0.00015 -0.00158 0.51610 D23 -2.97329 0.00000 0.00643 0.00165 0.00817 -2.96513 D24 1.15621 0.00001 0.00432 0.00102 0.00532 1.16153 D25 1.71522 -0.00001 -0.00066 -0.00007 -0.00072 1.71450 D26 -2.50648 0.00000 -0.00025 -0.00004 -0.00024 -2.50673 D27 -0.48891 0.00000 -0.00167 -0.00035 -0.00195 -0.49086 D28 -1.13786 -0.00001 0.00175 0.00025 0.00203 -1.13583 D29 3.02687 0.00002 0.00151 0.00054 0.00207 3.02894 D30 -3.07041 0.00001 0.00609 0.00097 0.00705 -3.06336 D31 -0.99473 0.00001 0.00699 0.00163 0.00867 -0.98606 D32 -0.98843 0.00001 0.00518 0.00083 0.00604 -0.98239 D33 2.14946 0.00003 0.00531 0.00177 0.00708 2.15654 D34 -0.89933 0.00003 0.00402 0.00081 0.00478 -0.89454 D35 2.23856 0.00005 0.00415 0.00176 0.00582 2.24438 D36 1.11521 -0.00002 0.00533 0.00051 0.00586 1.12107 D37 -2.03009 0.00001 0.00546 0.00146 0.00690 -2.02319 D38 -3.13576 -0.00001 0.00473 0.00073 0.00547 -3.13029 D39 0.00213 0.00001 0.00486 0.00168 0.00651 0.00864 D40 -0.15864 -0.00001 -0.00514 -0.00116 -0.00644 -0.16508 D41 -0.39872 -0.00001 -0.00476 -0.00114 -0.00602 -0.40474 D42 -1.89452 -0.00001 -0.00303 -0.00103 -0.00412 -1.89864 D43 1.24737 -0.00001 -0.00349 -0.00079 -0.00436 1.24301 D44 -1.40836 -0.00001 -0.00281 -0.00089 -0.00371 -1.41207 D45 -1.64843 -0.00002 -0.00243 -0.00087 -0.00329 -1.65172 D46 3.13895 -0.00002 -0.00069 -0.00077 -0.00139 3.13756 D47 -0.00235 -0.00002 -0.00116 -0.00052 -0.00163 -0.00398 D48 1.72941 0.00001 -0.00268 0.00008 -0.00264 1.72678 D49 1.48934 0.00001 -0.00229 0.00011 -0.00222 1.48712 D50 -0.00646 0.00001 -0.00056 0.00021 -0.00031 -0.00678 D51 3.13542 0.00001 -0.00103 0.00045 -0.00055 3.13487 D52 0.18972 0.00000 -0.00292 -0.00078 -0.00372 0.18600 D53 -0.71802 0.00003 0.00136 0.00060 0.00204 -0.71598 D54 2.42384 0.00003 0.00092 0.00083 0.00182 2.42566 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.015820 0.001800 NO RMS Displacement 0.003594 0.001200 NO Predicted change in Energy=-4.764209D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209387 0.096108 0.995408 2 6 0 0.388223 0.520828 0.034877 3 1 0 1.406072 0.688071 1.885343 4 1 0 1.719968 -0.862881 0.928416 5 1 0 -0.105144 1.488174 0.149708 6 6 0 0.068095 -0.225436 -1.231806 7 1 0 0.456074 0.338351 -2.093492 8 1 0 0.587603 -1.192866 -1.232637 9 6 0 -1.447884 -0.446289 -1.455796 10 6 0 -2.086735 -1.336633 -0.425296 11 1 0 -1.579566 -0.890896 -2.453680 12 1 0 -1.962546 0.523605 -1.476384 13 1 0 -1.640915 -2.327326 -0.315488 14 6 0 -3.126362 -1.007400 0.341489 15 1 0 -3.545349 -1.699344 1.067274 16 1 0 -3.600149 -0.029865 0.272661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333161 0.000000 3 H 1.086779 2.118540 0.000000 4 H 1.088503 2.118160 1.849241 0.000000 5 H 2.093096 1.091951 2.436467 3.076504 0.000000 6 C 2.523177 1.504619 3.513018 2.793130 2.207952 7 H 3.188646 2.137254 4.105597 3.488883 2.582442 8 H 2.648066 2.140816 3.732240 2.461968 3.094956 9 C 3.655638 2.555134 4.538177 3.986640 2.850042 10 C 3.864656 3.128472 4.651685 4.067918 3.498123 11 H 4.544079 3.472474 5.498572 4.725070 3.822503 12 H 4.043967 2.794644 4.761916 4.611541 2.650379 13 H 3.964304 3.514561 4.818756 3.871360 4.139208 14 C 4.521511 3.844711 5.079475 4.883879 3.923318 15 H 5.082945 4.633357 5.557477 5.333152 4.778829 16 H 4.865169 4.033226 5.308335 5.424718 3.812429 6 7 8 9 10 6 C 0.000000 7 H 1.100402 0.000000 8 H 1.098094 1.761532 0.000000 9 C 1.548270 2.155776 2.179538 0.000000 10 C 2.555095 3.471934 2.797240 1.504252 0.000000 11 H 2.156525 2.405123 2.505745 1.100358 2.137813 12 H 2.178160 2.502971 3.083658 1.098177 2.140255 13 H 2.859772 3.829425 2.663542 2.208136 1.091918 14 C 3.645721 4.535860 4.038045 2.522374 1.333108 15 H 4.529365 5.491268 4.756827 3.512177 2.118225 16 H 3.969594 4.710330 4.599539 2.791633 2.117831 11 12 13 14 15 11 H 0.000000 12 H 1.761418 0.000000 13 H 2.576618 3.094985 0.000000 14 C 3.196736 2.646338 2.092934 0.000000 15 H 4.112786 3.730544 2.435828 1.086784 0.000000 16 H 3.501009 2.459111 3.076173 1.088479 1.849750 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.258906 0.970255 0.196201 2 6 0 1.487878 0.108680 -0.467516 3 1 0 2.767857 1.789037 -0.305452 4 1 0 2.412994 0.889305 1.270697 5 1 0 1.359699 0.234088 -1.544642 6 6 0 0.757349 -1.056774 0.142339 7 1 0 1.175213 -1.994704 -0.253342 8 1 0 0.926860 -1.073040 1.227149 9 6 0 -0.763277 -1.057301 -0.148924 10 6 0 -1.496705 0.100884 0.470322 11 1 0 -1.179558 -2.000269 0.236187 12 1 0 -0.930646 -1.063022 -1.234257 13 1 0 -1.387120 0.205487 1.551680 14 6 0 -2.245939 0.982865 -0.191446 15 1 0 -2.754740 1.798075 0.316149 16 1 0 -2.379829 0.923386 -1.270020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8308961 2.0839951 1.7252697 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6182985638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758559. SCF Done: E(RB3LYP) = -234.610682688 A.U. after 8 cycles Convg = 0.6608D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025231 -0.000024681 -0.000086476 2 6 0.000038955 -0.000020779 0.000015149 3 1 -0.000044746 0.000016147 0.000006580 4 1 -0.000030541 0.000012708 -0.000012806 5 1 0.000048825 0.000013250 0.000015361 6 6 -0.000040201 0.000052713 0.000073063 7 1 0.000038751 -0.000012309 -0.000022993 8 1 -0.000020740 -0.000019450 -0.000032299 9 6 0.000003295 0.000069087 -0.000073263 10 6 0.000085473 -0.000001011 0.000158841 11 1 0.000002401 -0.000018213 0.000013741 12 1 0.000019518 -0.000003709 -0.000001870 13 1 -0.000017834 -0.000018079 -0.000027418 14 6 0.000033261 -0.000024815 -0.000029373 15 1 -0.000050083 0.000021910 -0.000009593 16 1 -0.000041103 -0.000042769 0.000013357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158841 RMS 0.000042180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000074410 RMS 0.000017025 Search for a local minimum. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 32 33 34 35 36 DE= -8.40D-07 DEPred=-4.76D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 4.90D-02 DXMaxT set to 2.50D+00 ITU= 0 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00031 0.00206 0.00590 0.00946 0.01604 Eigenvalues --- 0.01929 0.02266 0.02473 0.03048 0.03597 Eigenvalues --- 0.03688 0.03854 0.04726 0.05273 0.06359 Eigenvalues --- 0.06775 0.07556 0.08373 0.09131 0.09479 Eigenvalues --- 0.10227 0.10584 0.11601 0.11674 0.12920 Eigenvalues --- 0.14160 0.14611 0.15542 0.25277 0.26354 Eigenvalues --- 0.30316 0.31898 0.34521 0.36149 0.36551 Eigenvalues --- 0.36817 0.36896 0.36987 0.38977 0.40903 Eigenvalues --- 0.44789 0.51540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-9.62016518D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50777 -0.66545 0.23815 -0.16460 0.08412 Iteration 1 RMS(Cart)= 0.00064965 RMS(Int)= 0.00002067 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00002065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51931 -0.00007 0.00004 -0.00016 -0.00013 2.51918 R2 2.05372 0.00001 0.00001 0.00001 0.00002 2.05373 R3 2.05697 -0.00001 -0.00002 -0.00003 -0.00006 2.05692 R4 8.54442 -0.00002 0.00194 0.00058 0.00252 8.54694 R5 9.19384 -0.00002 0.00137 0.00101 0.00242 9.19626 R6 2.06349 -0.00001 0.00002 -0.00002 0.00000 2.06349 R7 2.84332 -0.00004 -0.00003 -0.00006 -0.00009 2.84323 R8 7.62169 0.00006 0.00169 0.00102 0.00267 7.62436 R9 9.22919 -0.00003 0.00134 0.00034 0.00169 9.23089 R10 2.07946 0.00002 -0.00002 0.00000 -0.00003 2.07943 R11 2.07510 0.00002 0.00000 0.00000 -0.00002 2.07508 R12 2.92581 -0.00001 -0.00007 -0.00008 -0.00015 2.92566 R13 4.11613 -0.00001 0.00000 -0.00003 -0.00003 4.11609 R14 4.07383 0.00001 0.00001 0.00010 0.00013 4.07395 R15 4.11873 -0.00001 -0.00022 -0.00018 -0.00043 4.11830 R16 5.28602 0.00000 -0.00079 0.00052 -0.00027 5.28575 R17 2.84262 0.00006 0.00012 0.00020 0.00038 2.84300 R18 2.07938 -0.00001 0.00002 -0.00001 0.00002 2.07940 R19 2.07525 0.00000 -0.00007 0.00004 -0.00001 2.07524 R20 2.06343 0.00001 0.00000 0.00000 0.00000 2.06343 R21 2.51921 0.00001 -0.00008 0.00013 0.00005 2.51926 R22 2.05372 0.00000 0.00002 0.00000 0.00001 2.05374 R23 2.05693 -0.00002 0.00002 -0.00009 -0.00009 2.05683 A1 2.12697 -0.00003 -0.00012 0.00000 -0.00012 2.12685 A2 2.12381 0.00001 -0.00004 -0.00002 -0.00007 2.12374 A3 0.90575 0.00002 0.00010 0.00009 0.00020 0.90595 A4 2.03241 0.00001 0.00016 0.00002 0.00019 2.03260 A5 2.00966 -0.00002 -0.00021 0.00015 -0.00007 2.00959 A6 1.89090 -0.00002 -0.00021 0.00028 0.00007 1.89096 A7 2.01723 0.00000 -0.00034 -0.00018 -0.00048 2.01674 A8 2.07689 -0.00002 0.00010 -0.00015 -0.00008 2.07681 A9 2.18903 0.00000 -0.00001 -0.00004 -0.00004 2.18899 A10 2.01727 0.00002 -0.00009 0.00019 0.00012 2.01738 A11 1.23233 0.00003 -0.00006 0.00040 0.00030 1.23263 A12 1.34027 0.00000 -0.00032 -0.00025 -0.00056 1.33971 A13 1.90721 0.00000 0.00027 -0.00005 0.00021 1.90742 A14 1.91446 0.00001 0.00016 0.00003 0.00021 1.91468 A15 1.98326 0.00001 -0.00031 0.00012 -0.00017 1.98309 A16 1.69343 0.00001 -0.00056 0.00033 -0.00023 1.69319 A17 1.85874 -0.00001 -0.00007 -0.00016 -0.00024 1.85850 A18 1.63543 0.00000 0.00049 -0.00010 0.00039 1.63582 A19 2.40974 -0.00001 -0.00015 -0.00007 -0.00022 2.40953 A20 1.15135 0.00001 0.00044 -0.00012 0.00035 1.15170 A21 1.98358 -0.00001 0.00011 0.00007 0.00018 1.98376 A22 1.88180 0.00001 -0.00007 -0.00003 -0.00010 1.88169 A23 0.83678 0.00000 0.00000 -0.00004 -0.00006 0.83673 A24 2.48678 -0.00001 -0.00002 0.00007 0.00006 2.48684 A25 1.55529 0.00001 -0.00039 0.00017 -0.00023 1.55507 A26 1.65781 0.00000 0.00050 -0.00018 0.00031 1.65813 A27 1.63706 -0.00001 0.00025 -0.00031 -0.00007 1.63699 A28 2.40703 0.00001 0.00013 0.00004 0.00017 2.40720 A29 1.90846 -0.00001 -0.00015 -0.00010 -0.00027 1.90819 A30 1.91405 0.00001 -0.00002 0.00005 0.00004 1.91409 A31 1.85852 0.00001 0.00006 0.00000 0.00006 1.85858 A32 1.25066 0.00000 -0.00023 0.00017 -0.00007 1.25059 A33 2.68806 0.00002 0.00086 0.00055 0.00142 2.68948 A34 2.01807 -0.00001 0.00015 0.00004 0.00021 2.01828 A35 2.18837 0.00001 -0.00021 -0.00016 -0.00041 2.18796 A36 2.07674 0.00000 0.00007 0.00012 0.00020 2.07694 A37 0.92184 -0.00002 -0.00070 -0.00052 -0.00121 0.92063 A38 2.01362 0.00003 0.00087 0.00028 0.00115 2.01477 A39 0.79900 -0.00002 -0.00064 -0.00059 -0.00125 0.79775 A40 1.89774 0.00003 0.00078 0.00035 0.00113 1.89886 A41 1.99649 0.00001 -0.00032 0.00023 -0.00004 1.99645 A42 2.12650 0.00002 0.00018 0.00016 0.00034 2.12684 A43 2.12336 0.00000 -0.00012 -0.00007 -0.00018 2.12318 A44 2.03332 -0.00003 -0.00005 -0.00010 -0.00016 2.03317 A45 1.26182 0.00000 0.00023 -0.00007 0.00018 1.26201 D1 -0.00702 0.00002 -0.00001 0.00003 0.00001 -0.00701 D2 3.13221 0.00001 0.00065 -0.00010 0.00054 3.13275 D3 3.13617 0.00001 -0.00046 0.00019 -0.00028 3.13589 D4 -0.00778 0.00000 0.00020 0.00006 0.00025 -0.00753 D5 1.71264 0.00001 -0.00017 0.00028 0.00010 1.71274 D6 -1.43130 0.00001 0.00049 0.00015 0.00063 -1.43068 D7 1.19802 0.00001 0.00007 0.00051 0.00063 1.19864 D8 -3.13203 0.00002 -0.00034 0.00043 0.00009 -3.13194 D9 -3.13208 -0.00001 0.00007 0.00044 0.00056 -3.13152 D10 -1.17894 0.00000 -0.00033 0.00036 0.00002 -1.17893 D11 -1.99829 0.00001 0.00003 -0.00025 -0.00024 -1.99853 D12 0.03332 0.00000 0.00020 -0.00046 -0.00029 0.03303 D13 2.18386 0.00000 -0.00004 -0.00045 -0.00052 2.18334 D14 2.60182 0.00000 -0.00034 -0.00025 -0.00061 2.60121 D15 1.14101 0.00000 0.00067 -0.00038 0.00028 1.14129 D16 -3.11056 0.00000 0.00084 -0.00059 0.00023 -3.11033 D17 -0.96002 -0.00001 0.00060 -0.00058 -0.00001 -0.96002 D18 -0.54206 0.00000 0.00030 -0.00038 -0.00009 -0.54215 D19 2.19917 0.00003 0.00040 -0.00016 0.00020 2.19938 D20 -2.05240 0.00002 0.00057 -0.00037 0.00015 -2.05224 D21 0.09814 0.00002 0.00033 -0.00036 -0.00008 0.09806 D22 0.51610 0.00002 0.00003 -0.00017 -0.00017 0.51594 D23 -2.96513 0.00002 -0.00011 0.00077 0.00063 -2.96450 D24 1.16153 0.00000 -0.00028 0.00060 0.00032 1.16185 D25 1.71450 0.00000 0.00001 -0.00004 -0.00004 1.71446 D26 -2.50673 0.00000 0.00038 -0.00018 0.00019 -2.50654 D27 -0.49086 -0.00002 0.00102 -0.00065 0.00035 -0.49051 D28 -1.13583 0.00000 -0.00093 0.00047 -0.00047 -1.13630 D29 3.02894 0.00002 -0.00075 0.00058 -0.00018 3.02877 D30 -3.06336 0.00000 0.00005 0.00044 0.00050 -3.06286 D31 -0.98606 0.00001 0.00042 0.00152 0.00192 -0.98414 D32 -0.98239 -0.00001 0.00095 -0.00009 0.00085 -0.98153 D33 2.15654 0.00002 0.00150 0.00057 0.00207 2.15861 D34 -0.89454 0.00000 0.00182 -0.00039 0.00145 -0.89309 D35 2.24438 0.00003 0.00237 0.00027 0.00267 2.24705 D36 1.12107 -0.00001 0.00082 -0.00016 0.00065 1.12173 D37 -2.02319 0.00001 0.00136 0.00050 0.00187 -2.02132 D38 -3.13029 0.00000 0.00079 -0.00020 0.00059 -3.12969 D39 0.00864 0.00002 0.00133 0.00047 0.00181 0.01045 D40 -0.16508 0.00000 -0.00027 -0.00120 -0.00143 -0.16651 D41 -0.40474 0.00000 -0.00040 -0.00125 -0.00161 -0.40635 D42 -1.89864 0.00000 -0.00096 -0.00121 -0.00215 -1.90079 D43 1.24301 0.00000 -0.00104 -0.00116 -0.00218 1.24082 D44 -1.41207 0.00000 -0.00013 -0.00046 -0.00059 -1.41266 D45 -1.65172 -0.00001 -0.00026 -0.00050 -0.00077 -1.65249 D46 3.13756 -0.00001 -0.00082 -0.00046 -0.00131 3.13625 D47 -0.00398 -0.00001 -0.00090 -0.00042 -0.00134 -0.00532 D48 1.72678 0.00002 0.00043 0.00022 0.00067 1.72744 D49 1.48712 0.00001 0.00030 0.00018 0.00049 1.48761 D50 -0.00678 0.00001 -0.00026 0.00022 -0.00005 -0.00683 D51 3.13487 0.00001 -0.00034 0.00026 -0.00008 3.13478 D52 0.18600 0.00000 0.00002 -0.00029 -0.00027 0.18574 D53 -0.71598 0.00002 0.00095 0.00032 0.00124 -0.71474 D54 2.42566 0.00002 0.00087 0.00036 0.00121 2.42687 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003388 0.001800 NO RMS Displacement 0.000650 0.001200 YES Predicted change in Energy=-2.127429D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209847 0.096224 0.995078 2 6 0 0.388841 0.521116 0.034585 3 1 0 1.406443 0.688158 1.885061 4 1 0 1.720084 -0.862912 0.928067 5 1 0 -0.104398 1.488510 0.149565 6 6 0 0.068276 -0.225283 -1.231852 7 1 0 0.456151 0.338065 -2.093851 8 1 0 0.587470 -1.192871 -1.232830 9 6 0 -1.447760 -0.445985 -1.455064 10 6 0 -2.086411 -1.336716 -0.424484 11 1 0 -1.579879 -0.890550 -2.452920 12 1 0 -1.962424 0.523906 -1.475316 13 1 0 -1.640326 -2.327268 -0.314459 14 6 0 -3.127123 -1.007897 0.341054 15 1 0 -3.547142 -1.699859 1.066234 16 1 0 -3.600877 -0.030435 0.271729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333090 0.000000 3 H 1.086787 2.118414 0.000000 4 H 1.088473 2.118030 1.849331 0.000000 5 H 2.092987 1.091951 2.436216 3.076359 0.000000 6 C 2.523047 1.504572 3.512863 2.792900 2.207989 7 H 3.188734 2.137353 4.105771 3.488819 2.582761 8 H 2.648149 2.140922 3.732323 2.461943 3.095077 9 C 3.655141 2.554886 4.537531 3.986023 2.849865 10 C 3.864426 3.128763 4.651252 4.067344 3.498544 11 H 4.543676 3.472225 5.498047 4.724574 3.822291 12 H 4.043397 2.794326 4.761132 4.610898 2.650087 13 H 3.963797 3.514633 4.818038 3.870474 4.139391 14 C 4.522847 3.846272 5.080727 4.884775 3.924995 15 H 5.085265 4.635622 5.559776 5.335095 4.781053 16 H 4.866451 4.034637 5.309658 5.425534 3.814117 6 7 8 9 10 6 C 0.000000 7 H 1.100386 0.000000 8 H 1.098085 1.761354 0.000000 9 C 1.548192 2.155843 2.179309 0.000000 10 C 2.555348 3.472218 2.797098 1.504451 0.000000 11 H 2.156387 2.404963 2.505479 1.100368 2.137801 12 H 2.178142 2.503323 3.083518 1.098170 2.140452 13 H 2.859943 3.829550 2.663332 2.208458 1.091921 14 C 3.646518 4.536543 4.038506 2.522310 1.333136 15 H 4.530653 5.492324 4.757914 3.512343 2.118454 16 H 3.970063 4.710757 4.599696 2.791130 2.117708 11 12 13 14 15 11 H 0.000000 12 H 1.761459 0.000000 13 H 2.576980 3.095243 0.000000 14 C 3.195939 2.646156 2.093085 0.000000 15 H 4.112122 3.730407 2.436371 1.086791 0.000000 16 H 3.499706 2.458452 3.076169 1.088430 1.849622 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.258909 0.970577 0.196016 2 6 0 1.488368 0.108584 -0.467585 3 1 0 2.767534 1.789434 -0.305861 4 1 0 2.412628 0.890015 1.270563 5 1 0 1.360332 0.233775 -1.544753 6 6 0 0.757770 -1.056611 0.142565 7 1 0 1.175643 -1.994795 -0.252459 8 1 0 0.926896 -1.072612 1.227429 9 6 0 -0.762739 -1.056919 -0.148898 10 6 0 -1.496464 0.101289 0.470435 11 1 0 -1.179129 -1.999821 0.236286 12 1 0 -0.930035 -1.062667 -1.234235 13 1 0 -1.386608 0.206401 1.551718 14 6 0 -2.247287 0.981791 -0.191556 15 1 0 -2.757408 1.796534 0.315480 16 1 0 -2.381203 0.921475 -1.270030 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8334310 2.0831437 1.7249380 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6137688339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758559. SCF Done: E(RB3LYP) = -234.610683069 A.U. after 7 cycles Convg = 0.9888D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000451 -0.000026559 -0.000022421 2 6 0.000000743 -0.000007745 -0.000010813 3 1 -0.000026525 0.000003682 0.000004043 4 1 -0.000010197 0.000001229 -0.000001897 5 1 0.000050015 0.000015821 -0.000003824 6 6 -0.000041190 0.000034570 0.000057753 7 1 0.000024695 0.000014492 -0.000025411 8 1 -0.000002113 -0.000021771 -0.000004057 9 6 -0.000005847 -0.000012091 -0.000036184 10 6 0.000035620 0.000074380 0.000083284 11 1 -0.000009377 -0.000010025 0.000013963 12 1 0.000010372 -0.000010329 0.000000684 13 1 -0.000013422 -0.000004717 -0.000030167 14 6 0.000071610 -0.000047129 -0.000022073 15 1 -0.000015187 0.000013206 -0.000002948 16 1 -0.000068746 -0.000017014 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083284 RMS 0.000030064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031624 RMS 0.000009904 Search for a local minimum. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 32 33 34 35 36 37 DE= -3.80D-07 DEPred=-2.13D-07 R= 1.79D+00 Trust test= 1.79D+00 RLast= 9.16D-03 DXMaxT set to 2.50D+00 ITU= 0 0 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00029 0.00207 0.00480 0.01013 0.01559 Eigenvalues --- 0.01917 0.02242 0.02412 0.03024 0.03350 Eigenvalues --- 0.03651 0.03872 0.04739 0.04855 0.06091 Eigenvalues --- 0.06869 0.07530 0.08369 0.09063 0.09469 Eigenvalues --- 0.10200 0.10399 0.11584 0.11695 0.12929 Eigenvalues --- 0.13502 0.14247 0.15536 0.25451 0.27040 Eigenvalues --- 0.30270 0.31859 0.34216 0.36107 0.36552 Eigenvalues --- 0.36716 0.36895 0.36983 0.37999 0.40584 Eigenvalues --- 0.45113 0.51003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-4.05892737D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78809 -0.49267 -0.87550 0.71526 -0.13518 Iteration 1 RMS(Cart)= 0.00058721 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51918 -0.00001 -0.00005 -0.00001 -0.00006 2.51912 R2 2.05373 0.00000 0.00001 0.00001 0.00002 2.05375 R3 2.05692 0.00000 -0.00003 -0.00001 -0.00004 2.05688 R4 8.54694 -0.00002 0.00242 -0.00028 0.00214 8.54908 R5 9.19626 0.00001 0.00277 0.00019 0.00296 9.19922 R6 2.06349 -0.00001 -0.00002 0.00000 -0.00002 2.06347 R7 2.84323 -0.00003 -0.00017 0.00004 -0.00013 2.84309 R8 7.62436 0.00003 0.00260 0.00052 0.00312 7.62747 R9 9.23089 -0.00002 0.00209 -0.00032 0.00178 9.23266 R10 2.07943 0.00002 0.00012 -0.00002 0.00010 2.07953 R11 2.07508 0.00001 0.00009 0.00000 0.00008 2.07516 R12 2.92566 0.00000 -0.00004 -0.00006 -0.00010 2.92556 R13 4.11609 -0.00001 -0.00009 0.00002 -0.00008 4.11602 R14 4.07395 0.00002 0.00022 -0.00004 0.00018 4.07414 R15 4.11830 -0.00001 -0.00007 -0.00014 -0.00021 4.11809 R16 5.28575 -0.00001 0.00020 0.00007 0.00026 5.28601 R17 2.84300 0.00001 0.00021 -0.00005 0.00017 2.84317 R18 2.07940 -0.00001 -0.00001 0.00001 0.00000 2.07939 R19 2.07524 0.00000 -0.00008 0.00003 -0.00005 2.07519 R20 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R21 2.51926 -0.00003 -0.00007 0.00001 -0.00006 2.51920 R22 2.05374 0.00000 -0.00001 0.00001 0.00000 2.05374 R23 2.05683 0.00000 -0.00001 0.00001 0.00000 2.05683 A1 2.12685 -0.00001 -0.00019 -0.00002 -0.00021 2.12664 A2 2.12374 0.00001 0.00005 0.00006 0.00011 2.12385 A3 0.90595 0.00001 0.00000 0.00020 0.00020 0.90615 A4 2.03260 0.00000 0.00014 -0.00005 0.00010 2.03270 A5 2.00959 -0.00001 -0.00016 -0.00004 -0.00021 2.00938 A6 1.89096 -0.00001 -0.00004 0.00001 -0.00003 1.89093 A7 2.01674 0.00000 -0.00023 -0.00004 -0.00027 2.01647 A8 2.07681 -0.00001 -0.00005 -0.00005 -0.00011 2.07670 A9 2.18899 0.00000 -0.00008 0.00002 -0.00005 2.18894 A10 2.01738 0.00001 0.00013 0.00003 0.00016 2.01754 A11 1.23263 0.00002 0.00043 0.00020 0.00063 1.23326 A12 1.33971 0.00000 -0.00043 -0.00011 -0.00054 1.33918 A13 1.90742 0.00000 0.00018 -0.00002 0.00016 1.90757 A14 1.91468 0.00000 0.00010 -0.00004 0.00006 1.91474 A15 1.98309 0.00001 -0.00006 0.00005 -0.00001 1.98308 A16 1.69319 0.00001 0.00001 0.00015 0.00016 1.69335 A17 1.85850 -0.00001 -0.00029 0.00006 -0.00023 1.85828 A18 1.63582 0.00000 0.00016 -0.00009 0.00007 1.63589 A19 2.40953 -0.00001 -0.00008 -0.00007 -0.00015 2.40938 A20 1.15170 0.00000 0.00008 -0.00004 0.00004 1.15174 A21 1.98376 0.00000 0.00012 0.00004 0.00016 1.98393 A22 1.88169 0.00001 -0.00017 0.00008 -0.00009 1.88160 A23 0.83673 0.00001 -0.00007 0.00004 -0.00003 0.83669 A24 2.48684 0.00000 0.00007 0.00006 0.00013 2.48697 A25 1.55507 0.00001 -0.00013 0.00014 0.00002 1.55509 A26 1.65813 0.00000 0.00006 -0.00008 -0.00002 1.65811 A27 1.63699 0.00000 -0.00032 -0.00001 -0.00033 1.63666 A28 2.40720 0.00000 0.00004 0.00006 0.00010 2.40730 A29 1.90819 -0.00001 -0.00032 -0.00001 -0.00033 1.90786 A30 1.91409 0.00000 0.00015 -0.00004 0.00011 1.91420 A31 1.85858 0.00000 0.00021 -0.00011 0.00011 1.85869 A32 1.25059 -0.00001 -0.00003 0.00001 -0.00002 1.25057 A33 2.68948 0.00001 0.00123 0.00023 0.00146 2.69094 A34 2.01828 -0.00001 -0.00005 -0.00001 -0.00006 2.01822 A35 2.18796 0.00001 -0.00005 0.00000 -0.00006 2.18790 A36 2.07694 0.00000 0.00010 0.00001 0.00011 2.07706 A37 0.92063 -0.00001 -0.00107 -0.00017 -0.00124 0.91940 A38 2.01477 0.00001 0.00091 -0.00002 0.00089 2.01567 A39 0.79775 -0.00001 -0.00106 -0.00017 -0.00124 0.79651 A40 1.89886 0.00001 0.00090 -0.00003 0.00088 1.89974 A41 1.99645 0.00001 0.00016 0.00025 0.00041 1.99686 A42 2.12684 0.00001 0.00035 -0.00002 0.00033 2.12717 A43 2.12318 0.00001 -0.00011 0.00000 -0.00010 2.12308 A44 2.03317 -0.00002 -0.00024 0.00001 -0.00023 2.03294 A45 1.26201 -0.00001 -0.00007 -0.00015 -0.00022 1.26178 D1 -0.00701 0.00001 0.00050 -0.00001 0.00049 -0.00653 D2 3.13275 0.00001 0.00044 0.00012 0.00056 3.13332 D3 3.13589 0.00001 0.00018 0.00010 0.00028 3.13616 D4 -0.00753 0.00001 0.00012 0.00023 0.00035 -0.00718 D5 1.71274 0.00001 0.00042 0.00004 0.00046 1.71320 D6 -1.43068 0.00001 0.00036 0.00017 0.00053 -1.43015 D7 1.19864 0.00000 0.00044 0.00008 0.00052 1.19916 D8 -3.13194 0.00001 0.00009 0.00003 0.00012 -3.13183 D9 -3.13152 -0.00001 0.00030 0.00012 0.00042 -3.13110 D10 -1.17893 0.00000 -0.00005 0.00007 0.00002 -1.17891 D11 -1.99853 0.00000 0.00007 -0.00043 -0.00037 -1.99890 D12 0.03303 -0.00001 -0.00012 -0.00039 -0.00051 0.03252 D13 2.18334 -0.00001 -0.00017 -0.00047 -0.00065 2.18269 D14 2.60121 -0.00001 -0.00014 -0.00038 -0.00052 2.60069 D15 1.14129 0.00000 0.00001 -0.00030 -0.00029 1.14099 D16 -3.11033 -0.00001 -0.00017 -0.00027 -0.00044 -3.11077 D17 -0.96002 -0.00001 -0.00023 -0.00034 -0.00058 -0.96060 D18 -0.54215 -0.00001 -0.00019 -0.00026 -0.00045 -0.54260 D19 2.19938 0.00001 0.00018 -0.00015 0.00003 2.19940 D20 -2.05224 0.00001 -0.00001 -0.00011 -0.00012 -2.05236 D21 0.09806 0.00000 -0.00006 -0.00018 -0.00025 0.09781 D22 0.51594 0.00000 -0.00003 -0.00010 -0.00013 0.51581 D23 -2.96450 0.00001 0.00046 0.00029 0.00075 -2.96375 D24 1.16185 0.00000 0.00028 0.00030 0.00058 1.16243 D25 1.71446 0.00000 0.00000 -0.00006 -0.00006 1.71440 D26 -2.50654 0.00000 0.00010 -0.00007 0.00003 -2.50651 D27 -0.49051 -0.00001 -0.00008 -0.00021 -0.00029 -0.49080 D28 -1.13630 0.00000 -0.00012 0.00028 0.00016 -1.13614 D29 3.02877 0.00001 0.00032 0.00021 0.00054 3.02930 D30 -3.06286 0.00000 0.00003 0.00023 0.00026 -3.06259 D31 -0.98414 0.00000 0.00118 0.00044 0.00162 -0.98252 D32 -0.98153 -0.00001 0.00011 0.00003 0.00014 -0.98139 D33 2.15861 0.00001 0.00160 0.00020 0.00180 2.16041 D34 -0.89309 -0.00001 0.00043 -0.00018 0.00026 -0.89283 D35 2.24705 0.00001 0.00192 0.00000 0.00192 2.24897 D36 1.12173 -0.00001 -0.00025 0.00014 -0.00010 1.12162 D37 -2.02132 0.00001 0.00124 0.00032 0.00156 -2.01976 D38 -3.12969 -0.00001 -0.00009 -0.00002 -0.00010 -3.12980 D39 0.01045 0.00001 0.00140 0.00016 0.00156 0.01201 D40 -0.16651 0.00000 -0.00090 -0.00044 -0.00134 -0.16785 D41 -0.40635 0.00000 -0.00105 -0.00049 -0.00153 -0.40789 D42 -1.90079 0.00001 -0.00137 -0.00034 -0.00170 -1.90249 D43 1.24082 0.00001 -0.00129 -0.00021 -0.00149 1.23933 D44 -1.41266 -0.00001 -0.00068 -0.00029 -0.00097 -1.41363 D45 -1.65249 -0.00001 -0.00083 -0.00034 -0.00117 -1.65366 D46 3.13625 -0.00001 -0.00114 -0.00019 -0.00134 3.13492 D47 -0.00532 -0.00001 -0.00106 -0.00006 -0.00113 -0.00644 D48 1.72744 0.00001 0.00085 -0.00011 0.00074 1.72818 D49 1.48761 0.00000 0.00070 -0.00016 0.00055 1.48815 D50 -0.00683 0.00001 0.00039 -0.00001 0.00038 -0.00646 D51 3.13478 0.00001 0.00047 0.00012 0.00059 3.13537 D52 0.18574 0.00000 -0.00024 -0.00005 -0.00030 0.18544 D53 -0.71474 0.00001 0.00095 0.00004 0.00099 -0.71375 D54 2.42687 0.00001 0.00103 0.00017 0.00119 2.42806 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002805 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-1.329682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210265 0.096129 0.994797 2 6 0 0.389370 0.521350 0.034396 3 1 0 1.406696 0.687953 1.884903 4 1 0 1.720340 -0.863065 0.927732 5 1 0 -0.103404 1.488955 0.149520 6 6 0 0.068380 -0.224980 -1.231889 7 1 0 0.456057 0.338214 -2.094143 8 1 0 0.587556 -1.192624 -1.233128 9 6 0 -1.447677 -0.445812 -1.454475 10 6 0 -2.086112 -1.336512 -0.423602 11 1 0 -1.580024 -0.890848 -2.452089 12 1 0 -1.962402 0.524012 -1.474920 13 1 0 -1.639887 -2.327001 -0.313573 14 6 0 -3.127815 -1.008263 0.340771 15 1 0 -3.548626 -1.700281 1.065440 16 1 0 -3.601942 -0.031024 0.270856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333061 0.000000 3 H 1.086798 2.118274 0.000000 4 H 1.088452 2.118050 1.849380 0.000000 5 H 2.092888 1.091942 2.435890 3.076305 0.000000 6 C 2.522923 1.504500 3.512681 2.792863 2.208025 7 H 3.188884 2.137444 4.105952 3.489013 2.582872 8 H 2.648075 2.140935 3.732249 2.461935 3.095159 9 C 3.654762 2.554776 4.536994 3.985642 2.850122 10 C 3.863990 3.128806 4.650523 4.066858 3.498981 11 H 4.543222 3.472093 5.497510 4.724020 3.822597 12 H 4.043315 2.794436 4.760893 4.610781 2.650622 13 H 3.963175 3.514551 4.817148 3.869763 4.139656 14 C 4.523977 3.847618 5.081661 4.885715 3.926797 15 H 5.087152 4.637510 5.561511 5.336843 4.783272 16 H 4.868017 4.036285 5.311171 5.426828 3.816390 6 7 8 9 10 6 C 0.000000 7 H 1.100437 0.000000 8 H 1.098126 1.761279 0.000000 9 C 1.548141 2.155940 2.179197 0.000000 10 C 2.555517 3.472468 2.797237 1.504541 0.000000 11 H 2.156272 2.405067 2.505063 1.100367 2.137639 12 H 2.178102 2.503378 3.083438 1.098142 2.140589 13 H 2.860065 3.829723 2.663436 2.208501 1.091921 14 C 3.647253 4.537174 4.039199 2.522325 1.333102 15 H 4.531773 5.493260 4.759110 3.512499 2.118613 16 H 3.970784 4.711360 4.600345 2.790998 2.117619 11 12 13 14 15 11 H 0.000000 12 H 1.761505 0.000000 13 H 2.576697 3.095321 0.000000 14 C 3.195233 2.646278 2.093124 0.000000 15 H 4.111396 3.730551 2.436748 1.086791 0.000000 16 H 3.498839 2.458432 3.076154 1.088430 1.849493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.258853 0.970894 0.195890 2 6 0 1.488762 0.108531 -0.467691 3 1 0 2.767057 1.789891 -0.306210 4 1 0 2.412452 0.890683 1.270460 5 1 0 1.361179 0.233417 -1.544940 6 6 0 0.758165 -1.056478 0.142639 7 1 0 1.176020 -1.994882 -0.252025 8 1 0 0.927257 -1.072345 1.227552 9 6 0 -0.762323 -1.056681 -0.148665 10 6 0 -1.496103 0.101768 0.470372 11 1 0 -1.178761 -1.999285 0.237193 12 1 0 -0.929761 -1.062993 -1.233949 13 1 0 -1.386089 0.207230 1.551605 14 6 0 -2.248483 0.980867 -0.191648 15 1 0 -2.759655 1.795226 0.314946 16 1 0 -2.382926 0.919656 -1.270007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8354662 2.0824590 1.7246383 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6099846072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19758559. SCF Done: E(RB3LYP) = -234.610683307 A.U. after 7 cycles Convg = 0.7725D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002461 -0.000005463 0.000025461 2 6 0.000006631 0.000001114 -0.000014207 3 1 -0.000002326 -0.000004729 -0.000001928 4 1 -0.000012340 -0.000012058 0.000001141 5 1 0.000030680 0.000012180 -0.000009657 6 6 -0.000001088 0.000001082 -0.000001183 7 1 -0.000001836 0.000014113 0.000000942 8 1 -0.000008995 -0.000001773 0.000014517 9 6 0.000003844 -0.000049000 -0.000004121 10 6 0.000019073 0.000054655 -0.000019460 11 1 -0.000017443 0.000004612 0.000005150 12 1 -0.000006020 -0.000003322 0.000002763 13 1 0.000003475 0.000006555 -0.000005048 14 6 0.000034043 -0.000006985 0.000006026 15 1 0.000017406 -0.000000416 0.000002825 16 1 -0.000067565 -0.000010565 -0.000003221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067565 RMS 0.000018165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021636 RMS 0.000006737 Search for a local minimum. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 29 30 32 33 34 35 36 37 38 DE= -2.38D-07 DEPred=-1.33D-07 R= 1.79D+00 Trust test= 1.79D+00 RLast= 8.55D-03 DXMaxT set to 2.50D+00 ITU= 0 0 0 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00029 0.00206 0.00446 0.00923 0.01487 Eigenvalues --- 0.01869 0.02130 0.02293 0.02826 0.03089 Eigenvalues --- 0.03651 0.03890 0.04350 0.04806 0.05805 Eigenvalues --- 0.06892 0.07600 0.08399 0.09340 0.09511 Eigenvalues --- 0.10233 0.10872 0.11581 0.11847 0.12926 Eigenvalues --- 0.13090 0.14406 0.15549 0.25123 0.26808 Eigenvalues --- 0.30261 0.31786 0.34480 0.36276 0.36556 Eigenvalues --- 0.36771 0.36895 0.36982 0.37938 0.40633 Eigenvalues --- 0.45225 0.51064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.85937843D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.00241 -1.50128 0.34600 0.35660 -0.20373 Iteration 1 RMS(Cart)= 0.00033293 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51912 0.00001 -0.00002 0.00001 -0.00001 2.51911 R2 2.05375 0.00000 0.00001 0.00000 0.00001 2.05376 R3 2.05688 0.00001 -0.00001 0.00001 0.00000 2.05687 R4 8.54908 -0.00001 0.00026 -0.00055 -0.00029 8.54879 R5 9.19922 0.00002 0.00085 -0.00029 0.00056 9.19978 R6 2.06347 0.00000 -0.00001 0.00000 -0.00001 2.06347 R7 2.84309 0.00000 -0.00004 0.00001 -0.00004 2.84306 R8 7.62747 0.00002 0.00118 0.00024 0.00143 7.62890 R9 9.23266 -0.00002 0.00005 -0.00089 -0.00085 9.23182 R10 2.07953 0.00000 0.00003 -0.00001 0.00002 2.07955 R11 2.07516 0.00000 0.00002 -0.00001 0.00001 2.07516 R12 2.92556 0.00000 -0.00002 0.00000 -0.00001 2.92555 R13 4.11602 0.00000 -0.00001 0.00004 0.00003 4.11605 R14 4.07414 0.00001 0.00011 0.00004 0.00015 4.07429 R15 4.11809 0.00000 -0.00013 -0.00004 -0.00016 4.11792 R16 5.28601 -0.00001 0.00017 -0.00016 0.00001 5.28602 R17 2.84317 -0.00002 0.00005 -0.00003 0.00001 2.84318 R18 2.07939 0.00000 0.00000 0.00000 -0.00001 2.07939 R19 2.07519 0.00000 0.00000 -0.00002 -0.00002 2.07517 R20 2.06343 0.00000 0.00000 0.00000 0.00000 2.06343 R21 2.51920 0.00000 -0.00006 0.00007 0.00001 2.51920 R22 2.05374 0.00000 0.00000 0.00000 0.00000 2.05374 R23 2.05683 0.00000 0.00000 0.00002 0.00002 2.05685 A1 2.12664 0.00000 -0.00009 -0.00005 -0.00015 2.12649 A2 2.12385 0.00000 0.00010 0.00003 0.00013 2.12398 A3 0.90615 0.00000 0.00022 0.00024 0.00046 0.90662 A4 2.03270 0.00000 -0.00001 0.00003 0.00002 2.03272 A5 2.00938 0.00000 -0.00008 -0.00010 -0.00017 2.00921 A6 1.89093 0.00000 0.00000 -0.00010 -0.00010 1.89083 A7 2.01647 0.00000 -0.00015 -0.00018 -0.00033 2.01614 A8 2.07670 0.00000 -0.00009 0.00001 -0.00007 2.07663 A9 2.18894 0.00000 -0.00002 0.00001 -0.00001 2.18893 A10 2.01754 0.00001 0.00011 -0.00002 0.00008 2.01763 A11 1.23326 0.00001 0.00047 0.00022 0.00069 1.23395 A12 1.33918 0.00000 -0.00022 0.00001 -0.00020 1.33897 A13 1.90757 0.00000 0.00001 0.00002 0.00003 1.90761 A14 1.91474 0.00000 -0.00003 -0.00003 -0.00006 1.91468 A15 1.98308 0.00000 0.00009 -0.00004 0.00004 1.98312 A16 1.69335 0.00000 0.00023 -0.00003 0.00020 1.69355 A17 1.85828 0.00000 -0.00005 0.00004 -0.00001 1.85827 A18 1.63589 0.00000 -0.00005 0.00005 0.00000 1.63589 A19 2.40938 0.00000 -0.00010 -0.00004 -0.00013 2.40924 A20 1.15174 0.00000 -0.00002 0.00004 0.00001 1.15176 A21 1.98393 0.00000 0.00005 -0.00002 0.00003 1.98395 A22 1.88160 0.00001 0.00002 0.00004 0.00006 1.88166 A23 0.83669 0.00000 0.00000 0.00001 0.00001 0.83670 A24 2.48697 0.00000 0.00004 -0.00004 0.00001 2.48698 A25 1.55509 0.00001 0.00014 0.00004 0.00018 1.55527 A26 1.65811 0.00000 -0.00010 0.00006 -0.00005 1.65806 A27 1.63666 0.00001 -0.00015 0.00005 -0.00009 1.63656 A28 2.40730 0.00000 0.00004 0.00004 0.00008 2.40738 A29 1.90786 0.00000 -0.00013 -0.00001 -0.00014 1.90772 A30 1.91420 0.00000 0.00005 -0.00003 0.00002 1.91422 A31 1.85869 0.00000 0.00000 -0.00001 -0.00001 1.85868 A32 1.25057 -0.00001 0.00005 -0.00006 0.00000 1.25057 A33 2.69094 0.00000 0.00052 0.00008 0.00060 2.69154 A34 2.01822 -0.00001 -0.00006 0.00001 -0.00005 2.01817 A35 2.18790 0.00000 0.00001 0.00001 0.00003 2.18794 A36 2.07706 0.00000 0.00004 -0.00002 0.00002 2.07708 A37 0.91940 0.00000 -0.00043 -0.00003 -0.00046 0.91893 A38 2.01567 -0.00001 0.00024 -0.00008 0.00016 2.01583 A39 0.79651 0.00000 -0.00043 0.00000 -0.00042 0.79609 A40 1.89974 -0.00001 0.00022 -0.00014 0.00008 1.89982 A41 1.99686 0.00002 0.00032 0.00017 0.00048 1.99734 A42 2.12717 -0.00001 0.00009 -0.00002 0.00007 2.12724 A43 2.12308 0.00001 -0.00001 0.00004 0.00004 2.12312 A44 2.03294 0.00000 -0.00008 -0.00003 -0.00011 2.03283 A45 1.26178 -0.00001 -0.00018 -0.00010 -0.00028 1.26151 D1 -0.00653 0.00000 0.00025 0.00006 0.00031 -0.00622 D2 3.13332 0.00000 0.00022 0.00013 0.00036 3.13367 D3 3.13616 0.00000 0.00024 -0.00004 0.00020 3.13636 D4 -0.00718 0.00000 0.00021 0.00003 0.00024 -0.00694 D5 1.71320 0.00001 0.00032 0.00009 0.00041 1.71361 D6 -1.43015 0.00001 0.00030 0.00016 0.00046 -1.42969 D7 1.19916 0.00000 0.00020 -0.00011 0.00009 1.19925 D8 -3.13183 -0.00001 0.00007 -0.00009 -0.00002 -3.13185 D9 -3.13110 0.00000 0.00017 -0.00007 0.00010 -3.13100 D10 -1.17891 0.00000 0.00004 -0.00005 -0.00001 -1.17891 D11 -1.99890 -0.00001 -0.00039 -0.00033 -0.00072 -1.99962 D12 0.03252 -0.00001 -0.00047 -0.00028 -0.00074 0.03178 D13 2.18269 -0.00001 -0.00055 -0.00035 -0.00090 2.18179 D14 2.60069 -0.00001 -0.00043 -0.00037 -0.00080 2.59989 D15 1.14099 -0.00001 -0.00042 -0.00026 -0.00067 1.14032 D16 -3.11077 -0.00001 -0.00049 -0.00021 -0.00070 -3.11147 D17 -0.96060 -0.00001 -0.00058 -0.00028 -0.00086 -0.96146 D18 -0.54260 -0.00001 -0.00045 -0.00030 -0.00075 -0.54336 D19 2.19940 0.00000 -0.00004 0.00003 -0.00001 2.19940 D20 -2.05236 0.00000 -0.00011 0.00008 -0.00003 -2.05239 D21 0.09781 0.00000 -0.00020 0.00001 -0.00019 0.09762 D22 0.51581 0.00000 -0.00007 -0.00001 -0.00008 0.51572 D23 -2.96375 0.00000 0.00036 -0.00012 0.00024 -2.96350 D24 1.16243 0.00000 0.00036 0.00003 0.00038 1.16282 D25 1.71440 0.00000 -0.00005 -0.00007 -0.00011 1.71429 D26 -2.50651 0.00000 -0.00008 -0.00003 -0.00011 -2.50662 D27 -0.49080 0.00000 -0.00032 0.00008 -0.00023 -0.49104 D28 -1.13614 0.00000 0.00030 0.00001 0.00031 -1.13583 D29 3.02930 0.00000 0.00042 0.00002 0.00043 3.02974 D30 -3.06259 0.00000 0.00008 0.00004 0.00012 -3.06247 D31 -0.98252 -0.00001 0.00070 -0.00007 0.00063 -0.98189 D32 -0.98139 0.00000 -0.00018 0.00010 -0.00008 -0.98147 D33 2.16041 0.00000 0.00055 0.00012 0.00066 2.16108 D34 -0.89283 -0.00001 -0.00033 0.00011 -0.00022 -0.89305 D35 2.24897 0.00000 0.00040 0.00012 0.00052 2.24950 D36 1.12162 0.00001 -0.00021 0.00013 -0.00009 1.12153 D37 -2.01976 0.00001 0.00052 0.00014 0.00065 -2.01911 D38 -3.12980 0.00000 -0.00026 0.00009 -0.00017 -3.12996 D39 0.01201 0.00000 0.00047 0.00010 0.00058 0.01259 D40 -0.16785 0.00000 -0.00065 -0.00004 -0.00069 -0.16854 D41 -0.40789 0.00000 -0.00075 -0.00012 -0.00087 -0.40876 D42 -1.90249 0.00001 -0.00070 0.00008 -0.00062 -1.90311 D43 1.23933 0.00001 -0.00050 0.00009 -0.00041 1.23892 D44 -1.41363 -0.00001 -0.00050 -0.00015 -0.00064 -1.41427 D45 -1.65366 -0.00001 -0.00060 -0.00023 -0.00083 -1.65449 D46 3.13492 0.00000 -0.00055 -0.00003 -0.00058 3.13434 D47 -0.00644 0.00000 -0.00035 -0.00002 -0.00037 -0.00681 D48 1.72818 -0.00001 0.00026 -0.00013 0.00012 1.72831 D49 1.48815 -0.00001 0.00015 -0.00022 -0.00006 1.48809 D50 -0.00646 0.00000 0.00020 -0.00002 0.00019 -0.00627 D51 3.13537 0.00001 0.00040 -0.00001 0.00039 3.13576 D52 0.18544 0.00000 -0.00010 0.00010 0.00000 0.18544 D53 -0.71375 0.00000 0.00027 0.00002 0.00030 -0.71345 D54 2.42806 0.00000 0.00046 0.00003 0.00049 2.42856 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001604 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-4.861040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3331 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0885 -DE/DX = 0.0 ! ! R4 R(1,14) 4.524 -DE/DX = 0.0 ! ! R5 R(1,16) 4.868 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0919 -DE/DX = 0.0 ! ! R7 R(2,6) 1.5045 -DE/DX = 0.0 ! ! R8 R(2,16) 4.0363 -DE/DX = 0.0 ! ! R9 R(4,14) 4.8857 -DE/DX = 0.0 ! ! R10 R(6,7) 1.1004 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0981 -DE/DX = 0.0 ! ! R12 R(6,9) 1.5481 -DE/DX = 0.0 ! ! R13 R(6,12) 2.1781 -DE/DX = 0.0 ! ! R14 R(7,9) 2.1559 -DE/DX = 0.0 ! ! R15 R(8,9) 2.1792 -DE/DX = 0.0 ! ! R16 R(8,10) 2.7972 -DE/DX = 0.0 ! ! R17 R(9,10) 1.5045 -DE/DX = 0.0 ! ! R18 R(9,11) 1.1004 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0981 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0919 -DE/DX = 0.0 ! ! R21 R(10,14) 1.3331 -DE/DX = 0.0 ! ! R22 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R23 R(14,16) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8473 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6876 -DE/DX = 0.0 ! ! A3 A(2,1,14) 51.9188 -DE/DX = 0.0 ! ! A4 A(3,1,4) 116.4651 -DE/DX = 0.0 ! ! A5 A(3,1,14) 115.129 -DE/DX = 0.0 ! ! A6 A(3,1,16) 108.3424 -DE/DX = 0.0 ! ! A7 A(4,1,16) 115.5355 -DE/DX = 0.0 ! ! A8 A(1,2,5) 118.9863 -DE/DX = 0.0 ! ! A9 A(1,2,6) 125.417 -DE/DX = 0.0 ! ! A10 A(5,2,6) 115.5967 -DE/DX = 0.0 ! ! A11 A(5,2,16) 70.6608 -DE/DX = 0.0 ! ! A12 A(6,2,16) 76.7291 -DE/DX = 0.0 ! ! A13 A(2,6,7) 109.2959 -DE/DX = 0.0 ! ! A14 A(2,6,8) 109.7065 -DE/DX = 0.0 ! ! A15 A(2,6,9) 113.6221 -DE/DX = 0.0 ! ! A16 A(2,6,12) 97.022 -DE/DX = 0.0 ! ! A17 A(7,6,8) 106.4714 -DE/DX = 0.0 ! ! A18 A(7,6,12) 93.7295 -DE/DX = 0.0 ! ! A19 A(8,6,12) 138.047 -DE/DX = 0.0 ! ! A20 A(6,8,10) 65.9899 -DE/DX = 0.0 ! ! A21 A(6,9,10) 113.6706 -DE/DX = 0.0 ! ! A22 A(6,9,11) 107.8077 -DE/DX = 0.0 ! ! A23 A(7,9,8) 47.939 -DE/DX = 0.0 ! ! A24 A(7,9,10) 142.493 -DE/DX = 0.0 ! ! A25 A(7,9,11) 89.0999 -DE/DX = 0.0 ! ! A26 A(7,9,12) 95.0027 -DE/DX = 0.0 ! ! A27 A(8,9,11) 93.7736 -DE/DX = 0.0 ! ! A28 A(8,9,12) 137.9281 -DE/DX = 0.0 ! ! A29 A(10,9,11) 109.3125 -DE/DX = 0.0 ! ! A30 A(10,9,12) 109.6754 -DE/DX = 0.0 ! ! A31 A(11,9,12) 106.4948 -DE/DX = 0.0 ! ! A32 A(8,10,13) 71.6522 -DE/DX = 0.0 ! ! A33 A(8,10,14) 154.1798 -DE/DX = 0.0 ! ! A34 A(9,10,13) 115.6357 -DE/DX = 0.0 ! ! A35 A(9,10,14) 125.3576 -DE/DX = 0.0 ! ! A36 A(13,10,14) 119.0067 -DE/DX = 0.0 ! ! A37 A(1,14,10) 52.6775 -DE/DX = 0.0 ! ! A38 A(1,14,15) 115.4892 -DE/DX = 0.0 ! ! A39 A(4,14,10) 45.6369 -DE/DX = 0.0 ! ! A40 A(4,14,15) 108.8471 -DE/DX = 0.0 ! ! A41 A(4,14,16) 114.4118 -DE/DX = 0.0 ! ! A42 A(10,14,15) 121.8776 -DE/DX = 0.0 ! ! A43 A(10,14,16) 121.6436 -DE/DX = 0.0 ! ! A44 A(15,14,16) 116.4788 -DE/DX = 0.0 ! ! A45 A(2,16,14) 72.2949 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.3739 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.5257 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.689 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.4114 -DE/DX = 0.0 ! ! D5 D(14,1,2,5) 98.159 -DE/DX = 0.0 ! ! D6 D(14,1,2,6) -81.9414 -DE/DX = 0.0 ! ! D7 D(2,1,14,10) 68.707 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -179.4404 -DE/DX = 0.0 ! ! D9 D(3,1,14,10) -179.3988 -DE/DX = 0.0 ! ! D10 D(3,1,14,15) -67.5463 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) -114.5285 -DE/DX = 0.0 ! ! D12 D(1,2,6,8) 1.8632 -DE/DX = 0.0 ! ! D13 D(1,2,6,9) 125.059 -DE/DX = 0.0 ! ! D14 D(1,2,6,12) 149.0084 -DE/DX = 0.0 ! ! D15 D(5,2,6,7) 65.3742 -DE/DX = 0.0 ! ! D16 D(5,2,6,8) -178.2342 -DE/DX = 0.0 ! ! D17 D(5,2,6,9) -55.0383 -DE/DX = 0.0 ! ! D18 D(5,2,6,12) -31.0889 -DE/DX = 0.0 ! ! D19 D(16,2,6,7) 126.0166 -DE/DX = 0.0 ! ! D20 D(16,2,6,8) -117.5917 -DE/DX = 0.0 ! ! D21 D(16,2,6,9) 5.6041 -DE/DX = 0.0 ! ! D22 D(16,2,6,12) 29.5535 -DE/DX = 0.0 ! ! D23 D(5,2,16,14) -169.8102 -DE/DX = 0.0 ! ! D24 D(6,2,16,14) 66.6024 -DE/DX = 0.0 ! ! D25 D(2,6,8,10) 98.2279 -DE/DX = 0.0 ! ! D26 D(7,6,8,10) -143.6125 -DE/DX = 0.0 ! ! D27 D(12,6,8,10) -28.1209 -DE/DX = 0.0 ! ! D28 D(2,6,9,10) -65.0963 -DE/DX = 0.0 ! ! D29 D(2,6,9,11) 173.5662 -DE/DX = 0.0 ! ! D30 D(6,8,10,13) -175.4737 -DE/DX = 0.0 ! ! D31 D(6,8,10,14) -56.2944 -DE/DX = 0.0 ! ! D32 D(6,9,10,13) -56.2297 -DE/DX = 0.0 ! ! D33 D(6,9,10,14) 123.7825 -DE/DX = 0.0 ! ! D34 D(7,9,10,13) -51.1555 -DE/DX = 0.0 ! ! D35 D(7,9,10,14) 128.8566 -DE/DX = 0.0 ! ! D36 D(11,9,10,13) 64.2642 -DE/DX = 0.0 ! ! D37 D(11,9,10,14) -115.7237 -DE/DX = 0.0 ! ! D38 D(12,9,10,13) -179.324 -DE/DX = 0.0 ! ! D39 D(12,9,10,14) 0.6881 -DE/DX = 0.0 ! ! D40 D(8,10,14,1) -9.6172 -DE/DX = 0.0 ! ! D41 D(8,10,14,4) -23.3701 -DE/DX = 0.0 ! ! D42 D(8,10,14,15) -109.0048 -DE/DX = 0.0 ! ! D43 D(8,10,14,16) 71.0085 -DE/DX = 0.0 ! ! D44 D(9,10,14,1) -80.9949 -DE/DX = 0.0 ! ! D45 D(9,10,14,4) -94.7477 -DE/DX = 0.0 ! ! D46 D(9,10,14,15) 179.6176 -DE/DX = 0.0 ! ! D47 D(9,10,14,16) -0.3692 -DE/DX = 0.0 ! ! D48 D(13,10,14,1) 99.0177 -DE/DX = 0.0 ! ! D49 D(13,10,14,4) 85.2648 -DE/DX = 0.0 ! ! D50 D(13,10,14,15) -0.3699 -DE/DX = 0.0 ! ! D51 D(13,10,14,16) 179.6433 -DE/DX = 0.0 ! ! D52 D(4,14,16,2) 10.6249 -DE/DX = 0.0 ! ! D53 D(10,14,16,2) -40.8948 -DE/DX = 0.0 ! ! D54 D(15,14,16,2) 139.1178 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210265 0.096129 0.994797 2 6 0 0.389370 0.521350 0.034396 3 1 0 1.406696 0.687953 1.884903 4 1 0 1.720340 -0.863065 0.927732 5 1 0 -0.103404 1.488955 0.149520 6 6 0 0.068380 -0.224980 -1.231889 7 1 0 0.456057 0.338214 -2.094143 8 1 0 0.587556 -1.192624 -1.233128 9 6 0 -1.447677 -0.445812 -1.454475 10 6 0 -2.086112 -1.336512 -0.423602 11 1 0 -1.580024 -0.890848 -2.452089 12 1 0 -1.962402 0.524012 -1.474920 13 1 0 -1.639887 -2.327001 -0.313573 14 6 0 -3.127815 -1.008263 0.340771 15 1 0 -3.548626 -1.700281 1.065440 16 1 0 -3.601942 -0.031024 0.270856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333061 0.000000 3 H 1.086798 2.118274 0.000000 4 H 1.088452 2.118050 1.849380 0.000000 5 H 2.092888 1.091942 2.435890 3.076305 0.000000 6 C 2.522923 1.504500 3.512681 2.792863 2.208025 7 H 3.188884 2.137444 4.105952 3.489013 2.582872 8 H 2.648075 2.140935 3.732249 2.461935 3.095159 9 C 3.654762 2.554776 4.536994 3.985642 2.850122 10 C 3.863990 3.128806 4.650523 4.066858 3.498981 11 H 4.543222 3.472093 5.497510 4.724020 3.822597 12 H 4.043315 2.794436 4.760893 4.610781 2.650622 13 H 3.963175 3.514551 4.817148 3.869763 4.139656 14 C 4.523977 3.847618 5.081661 4.885715 3.926797 15 H 5.087152 4.637510 5.561511 5.336843 4.783272 16 H 4.868017 4.036285 5.311171 5.426828 3.816390 6 7 8 9 10 6 C 0.000000 7 H 1.100437 0.000000 8 H 1.098126 1.761279 0.000000 9 C 1.548141 2.155940 2.179197 0.000000 10 C 2.555517 3.472468 2.797237 1.504541 0.000000 11 H 2.156272 2.405067 2.505063 1.100367 2.137639 12 H 2.178102 2.503378 3.083438 1.098142 2.140589 13 H 2.860065 3.829723 2.663436 2.208501 1.091921 14 C 3.647253 4.537174 4.039199 2.522325 1.333102 15 H 4.531773 5.493260 4.759110 3.512499 2.118613 16 H 3.970784 4.711360 4.600345 2.790998 2.117619 11 12 13 14 15 11 H 0.000000 12 H 1.761505 0.000000 13 H 2.576697 3.095321 0.000000 14 C 3.195233 2.646278 2.093124 0.000000 15 H 4.111396 3.730551 2.436748 1.086791 0.000000 16 H 3.498839 2.458432 3.076154 1.088430 1.849493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.258853 0.970894 0.195890 2 6 0 1.488762 0.108531 -0.467691 3 1 0 2.767057 1.789891 -0.306210 4 1 0 2.412452 0.890683 1.270460 5 1 0 1.361179 0.233417 -1.544940 6 6 0 0.758165 -1.056478 0.142639 7 1 0 1.176020 -1.994882 -0.252025 8 1 0 0.927257 -1.072345 1.227552 9 6 0 -0.762323 -1.056681 -0.148665 10 6 0 -1.496103 0.101768 0.470372 11 1 0 -1.178761 -1.999285 0.237193 12 1 0 -0.929761 -1.062993 -1.233949 13 1 0 -1.386089 0.207230 1.551605 14 6 0 -2.248483 0.980867 -0.191648 15 1 0 -2.759655 1.795226 0.314946 16 1 0 -2.382926 0.919656 -1.270007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8354662 2.0824590 1.7246383 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18772 -10.18454 -10.18449 -10.17338 Alpha occ. eigenvalues -- -10.17329 -0.80810 -0.76349 -0.70969 -0.62940 Alpha occ. eigenvalues -- -0.55324 -0.54878 -0.46607 -0.45438 -0.42910 Alpha occ. eigenvalues -- -0.42862 -0.39365 -0.36683 -0.35613 -0.33413 Alpha occ. eigenvalues -- -0.32993 -0.25127 -0.24809 Alpha virt. eigenvalues -- 0.02482 0.02691 0.11237 0.11330 0.12984 Alpha virt. eigenvalues -- 0.14313 0.15285 0.17492 0.17974 0.18988 Alpha virt. eigenvalues -- 0.19559 0.19991 0.23965 0.29284 0.31371 Alpha virt. eigenvalues -- 0.36521 0.38772 0.48949 0.49565 0.51479 Alpha virt. eigenvalues -- 0.53734 0.53906 0.58332 0.62149 0.63029 Alpha virt. eigenvalues -- 0.65128 0.66088 0.68122 0.68277 0.71039 Alpha virt. eigenvalues -- 0.75281 0.77519 0.80867 0.85484 0.85724 Alpha virt. eigenvalues -- 0.85976 0.87867 0.89500 0.91404 0.92698 Alpha virt. eigenvalues -- 0.93923 0.95232 0.98135 0.98423 1.10926 Alpha virt. eigenvalues -- 1.12627 1.16423 1.24005 1.33585 1.34219 Alpha virt. eigenvalues -- 1.38475 1.48458 1.49232 1.61370 1.62629 Alpha virt. eigenvalues -- 1.66839 1.71033 1.75794 1.86763 1.88717 Alpha virt. eigenvalues -- 1.89297 1.95131 1.98596 1.98740 2.02347 Alpha virt. eigenvalues -- 2.12200 2.16634 2.20066 2.22302 2.25629 Alpha virt. eigenvalues -- 2.32553 2.36182 2.44907 2.46321 2.50932 Alpha virt. eigenvalues -- 2.59507 2.60950 2.76745 2.80219 2.87474 Alpha virt. eigenvalues -- 2.89974 4.08551 4.14640 4.18873 4.35771 Alpha virt. eigenvalues -- 4.38741 4.51016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006517 0.686319 0.364627 0.368443 -0.046697 -0.032934 2 C 0.686319 4.751573 -0.023735 -0.035069 0.367118 0.398077 3 H 0.364627 -0.023735 0.569687 -0.044180 -0.008370 0.005051 4 H 0.368443 -0.035069 -0.044180 0.577645 0.006194 -0.012895 5 H -0.046697 0.367118 -0.008370 0.006194 0.613543 -0.059435 6 C -0.032934 0.398077 0.005051 -0.012895 -0.059435 5.065896 7 H 0.000161 -0.035628 -0.000210 0.000184 -0.001248 0.361429 8 H -0.006520 -0.039730 0.000049 0.007128 0.005462 0.367722 9 C -0.000507 -0.046487 -0.000135 0.000212 -0.001815 0.338130 10 C 0.001366 0.002768 -0.000024 -0.000008 -0.000467 -0.046794 11 H -0.000109 0.004953 0.000003 -0.000007 -0.000049 -0.037184 12 H 0.000157 -0.005657 0.000004 0.000014 0.004056 -0.037312 13 H 0.000204 -0.000457 0.000001 0.000013 0.000040 -0.001725 14 C -0.000161 0.001473 0.000010 0.000006 0.000233 -0.000697 15 H 0.000010 -0.000024 0.000000 0.000000 0.000001 -0.000134 16 H 0.000006 -0.000007 0.000000 0.000000 0.000020 0.000214 7 8 9 10 11 12 1 C 0.000161 -0.006520 -0.000507 0.001366 -0.000109 0.000157 2 C -0.035628 -0.039730 -0.046487 0.002768 0.004953 -0.005657 3 H -0.000210 0.000049 -0.000135 -0.000024 0.000003 0.000004 4 H 0.000184 0.007128 0.000212 -0.000008 -0.000007 0.000014 5 H -0.001248 0.005462 -0.001815 -0.000467 -0.000049 0.004056 6 C 0.361429 0.367722 0.338130 -0.046794 -0.037184 -0.037312 7 H 0.603526 -0.034708 -0.037189 0.004966 -0.003285 -0.002650 8 H -0.034708 0.598295 -0.037195 -0.005581 -0.002610 0.005247 9 C -0.037189 -0.037195 5.065422 0.398268 0.361443 0.367842 10 C 0.004966 -0.005581 0.398268 4.751998 -0.035473 -0.039834 11 H -0.003285 -0.002610 0.361443 -0.035473 0.603646 -0.034736 12 H -0.002650 0.005247 0.367842 -0.039834 -0.034736 0.598502 13 H -0.000057 0.003970 -0.059151 0.367074 -0.001400 0.005462 14 C -0.000104 0.000155 -0.032968 0.686448 0.000345 -0.006572 15 H 0.000003 0.000004 0.005051 -0.023833 -0.000211 0.000051 16 H -0.000008 0.000015 -0.012917 -0.035121 0.000178 0.007180 13 14 15 16 1 C 0.000204 -0.000161 0.000010 0.000006 2 C -0.000457 0.001473 -0.000024 -0.000007 3 H 0.000001 0.000010 0.000000 0.000000 4 H 0.000013 0.000006 0.000000 0.000000 5 H 0.000040 0.000233 0.000001 0.000020 6 C -0.001725 -0.000697 -0.000134 0.000214 7 H -0.000057 -0.000104 0.000003 -0.000008 8 H 0.003970 0.000155 0.000004 0.000015 9 C -0.059151 -0.032968 0.005051 -0.012917 10 C 0.367074 0.686448 -0.023833 -0.035121 11 H -0.001400 0.000345 -0.000211 0.000178 12 H 0.005462 -0.006572 0.000051 0.007180 13 H 0.613331 -0.046726 -0.008347 0.006193 14 C -0.046726 5.005889 0.364686 0.368460 15 H -0.008347 0.364686 0.569601 -0.044144 16 H 0.006193 0.368460 -0.044144 0.577589 Mulliken atomic charges: 1 1 C -0.340883 2 C -0.025487 3 H 0.137223 4 H 0.132320 5 H 0.121414 6 C -0.307410 7 H 0.144818 8 H 0.138296 9 C -0.308003 10 C -0.025754 11 H 0.144496 12 H 0.138245 13 H 0.121575 14 C -0.340477 15 H 0.137287 16 H 0.132341 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071340 2 C 0.095927 6 C -0.024296 9 C -0.025262 10 C 0.095821 14 C -0.070849 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 755.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= -0.4398 Z= -0.0003 Tot= 0.4398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4076 YY= -37.5950 ZZ= -35.8840 XY= -0.0059 XZ= 0.3505 YZ= -0.0377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4454 YY= 0.3672 ZZ= 2.0782 XY= -0.0059 XZ= 0.3505 YZ= -0.0377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1313 YYY= -1.7147 ZZZ= 0.0180 XYY= -0.0348 XXY= 6.9729 XXZ= 0.1789 XZZ= -0.0375 YZZ= 0.6347 YYZ= -0.0469 XYZ= -0.5362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -725.2614 YYYY= -246.8436 ZZZZ= -99.6165 XXXY= 0.0971 XXXZ= 5.1750 YYYX= -0.0437 YYYZ= -0.0388 ZZZX= 2.0830 ZZZY= -0.1068 XXYY= -142.1086 XXZZ= -125.6712 YYZZ= -59.4341 XXYZ= -0.0096 YYXZ= -3.9852 ZZXY= -0.0542 N-N= 2.166099846072D+02 E-N=-9.752498532910D+02 KE= 2.322190768185D+02 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\29-Oct-2012 \0\\# opt=noeigen b3lyp/6-31g(d) geom=connectivity\\Title Card Require d\\0,1\C,1.2102645899,0.09612924,0.9947969899\C,0.3893695628,0.5213499 958,0.0343964376\H,1.406696087,0.6879532574,1.8849029646\H,1.720339787 2,-0.863065077,0.9277319338\H,-0.1034035105,1.4889549216,0.1495202194\ C,0.0683801805,-0.2249802439,-1.2318889221\H,0.4560569733,0.3382135242 ,-2.0941429727\H,0.5875561059,-1.1926243576,-1.2331282167\C,-1.4476774 464,-0.445811505,-1.454474703\C,-2.0861118709,-1.336512428,-0.42360223 53\H,-1.5800244732,-0.8908483938,-2.4520891805\H,-1.9624019449,0.52401 15804,-1.4749197206\H,-1.6398868311,-2.3270008894,-0.3135730516\C,-3.1 278150298,-1.0082626079,0.3407714034\H,-3.5486259818,-1.7002808595,1.0 654395181\H,-3.6019420778,-0.0310243573,0.2708557359\\Version=EM64L-G0 9RevC.01\State=1-A\HF=-234.6106833\RMSD=7.725e-09\RMSF=1.817e-05\Dipol e=0.0229108,0.0099507,-0.1712035\Quadrupole=-1.2458379,1.0200916,0.225 7463,-1.2379732,-0.2961153,-0.101742\PG=C01 [X(C6H10)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 37 minutes 42.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 14:30:18 2012.