Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64372/Gau-25130.inp -scrdir=/home/scan-user-1/run/64372/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25131. 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 23-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2797558.cx1b/rwf --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0741 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.8795 calculate D2E/DX2 analytically ! ! R5 R(1,16) 1.8095 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0757 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.3886 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.7981 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.9368 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0741 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.7265 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.7839 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.8321 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.8341 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.8061 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3886 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0741 calculate D2E/DX2 analytically ! ! R20 R(10,13) 1.0757 calculate D2E/DX2 analytically ! ! R21 R(10,14) 1.3886 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.0741 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4208 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1518 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 79.9842 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.4274 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 114.2798 calculate D2E/DX2 analytically ! ! A6 A(3,1,16) 93.7321 calculate D2E/DX2 analytically ! ! A7 A(4,1,16) 110.0159 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 117.8558 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 124.2884 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 117.8558 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 91.8245 calculate D2E/DX2 analytically ! ! A12 A(6,2,16) 110.3575 calculate D2E/DX2 analytically ! ! A13 A(2,6,7) 121.4208 calculate D2E/DX2 analytically ! ! A14 A(2,6,8) 121.1518 calculate D2E/DX2 analytically ! ! A15 A(2,6,9) 113.6565 calculate D2E/DX2 analytically ! ! A16 A(2,6,12) 95.9941 calculate D2E/DX2 analytically ! ! A17 A(7,6,8) 117.4274 calculate D2E/DX2 analytically ! ! A18 A(7,6,12) 59.6152 calculate D2E/DX2 analytically ! ! A19 A(8,6,12) 113.4901 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 87.9417 calculate D2E/DX2 analytically ! ! A21 A(6,9,10) 82.416 calculate D2E/DX2 analytically ! ! A22 A(6,9,11) 113.1359 calculate D2E/DX2 analytically ! ! A23 A(7,9,8) 60.0406 calculate D2E/DX2 analytically ! ! A24 A(7,9,10) 117.3234 calculate D2E/DX2 analytically ! ! A25 A(7,9,11) 93.4044 calculate D2E/DX2 analytically ! ! A26 A(7,9,12) 57.5247 calculate D2E/DX2 analytically ! ! A27 A(8,9,11) 94.1738 calculate D2E/DX2 analytically ! ! A28 A(8,9,12) 109.9749 calculate D2E/DX2 analytically ! ! A29 A(10,9,11) 121.4208 calculate D2E/DX2 analytically ! ! A30 A(10,9,12) 121.1518 calculate D2E/DX2 analytically ! ! A31 A(11,9,12) 117.4274 calculate D2E/DX2 analytically ! ! A32 A(8,10,13) 91.5873 calculate D2E/DX2 analytically ! ! A33 A(8,10,14) 109.7861 calculate D2E/DX2 analytically ! ! A34 A(9,10,13) 117.8558 calculate D2E/DX2 analytically ! ! A35 A(9,10,14) 124.2884 calculate D2E/DX2 analytically ! ! A36 A(13,10,14) 117.8558 calculate D2E/DX2 analytically ! ! A37 A(1,14,10) 113.0251 calculate D2E/DX2 analytically ! ! A38 A(1,14,15) 86.7365 calculate D2E/DX2 analytically ! ! A39 A(4,14,10) 100.3974 calculate D2E/DX2 analytically ! ! A40 A(4,14,15) 66.9425 calculate D2E/DX2 analytically ! ! A41 A(4,14,16) 101.8359 calculate D2E/DX2 analytically ! ! A42 A(10,14,15) 121.4208 calculate D2E/DX2 analytically ! ! A43 A(10,14,16) 121.1518 calculate D2E/DX2 analytically ! ! A44 A(15,14,16) 117.4274 calculate D2E/DX2 analytically ! ! A45 A(2,16,14) 92.4656 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0285 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -179.9504 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -179.9751 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 0.046 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,5) 112.45 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,6) -67.5289 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,10) 53.0393 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 175.9366 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,10) 173.1114 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,15) -63.9914 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,7) 179.9504 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,8) -0.046 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,9) 89.9399 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,12) 122.0799 calculate D2E/DX2 analytically ! ! D15 D(5,2,6,7) -0.0285 calculate D2E/DX2 analytically ! ! D16 D(5,2,6,8) 179.9751 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,9) -90.039 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,12) -57.899 calculate D2E/DX2 analytically ! ! D19 D(16,2,6,7) 103.534 calculate D2E/DX2 analytically ! ! D20 D(16,2,6,8) -76.4624 calculate D2E/DX2 analytically ! ! D21 D(16,2,6,9) 13.5235 calculate D2E/DX2 analytically ! ! D22 D(16,2,6,12) 45.6635 calculate D2E/DX2 analytically ! ! D23 D(5,2,16,14) 172.0735 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,14) 51.3798 calculate D2E/DX2 analytically ! ! D25 D(2,6,8,10) 69.5978 calculate D2E/DX2 analytically ! ! D26 D(7,6,8,10) -110.3987 calculate D2E/DX2 analytically ! ! D27 D(12,6,8,10) -43.7152 calculate D2E/DX2 analytically ! ! D28 D(2,6,9,10) -59.7247 calculate D2E/DX2 analytically ! ! D29 D(2,6,9,11) 179.2761 calculate D2E/DX2 analytically ! ! D30 D(6,8,10,13) 178.2553 calculate D2E/DX2 analytically ! ! D31 D(6,8,10,14) -61.2989 calculate D2E/DX2 analytically ! ! D32 D(6,9,10,13) -112.5007 calculate D2E/DX2 analytically ! ! D33 D(6,9,10,14) 67.5203 calculate D2E/DX2 analytically ! ! D34 D(7,9,10,13) -113.1721 calculate D2E/DX2 analytically ! ! D35 D(7,9,10,14) 66.849 calculate D2E/DX2 analytically ! ! D36 D(11,9,10,13) 0.0285 calculate D2E/DX2 analytically ! ! D37 D(11,9,10,14) -179.9504 calculate D2E/DX2 analytically ! ! D38 D(12,9,10,13) -179.9751 calculate D2E/DX2 analytically ! ! D39 D(12,9,10,14) 0.046 calculate D2E/DX2 analytically ! ! D40 D(8,10,14,1) -2.1522 calculate D2E/DX2 analytically ! ! D41 D(8,10,14,4) -33.7027 calculate D2E/DX2 analytically ! ! D42 D(8,10,14,15) -102.9384 calculate D2E/DX2 analytically ! ! D43 D(8,10,14,16) 77.0652 calculate D2E/DX2 analytically ! ! D44 D(9,10,14,1) -79.2634 calculate D2E/DX2 analytically ! ! D45 D(9,10,14,4) -110.8139 calculate D2E/DX2 analytically ! ! D46 D(9,10,14,15) 179.9504 calculate D2E/DX2 analytically ! ! D47 D(9,10,14,16) -0.046 calculate D2E/DX2 analytically ! ! D48 D(13,10,14,1) 100.7576 calculate D2E/DX2 analytically ! ! D49 D(13,10,14,4) 69.2072 calculate D2E/DX2 analytically ! ! D50 D(13,10,14,15) -0.0285 calculate D2E/DX2 analytically ! ! D51 D(13,10,14,16) 179.9751 calculate D2E/DX2 analytically ! ! D52 D(4,14,16,2) 47.5824 calculate D2E/DX2 analytically ! ! D53 D(10,14,16,2) -62.4249 calculate D2E/DX2 analytically ! ! D54 D(15,14,16,2) 117.5786 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 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= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687468. SCF Done: E(RHF) = -231.342870787 A.U. after 15 cycles Convg = 0.4543D-08 -V/T = 1.9962 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 9.15D-02 1.35D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.24D-03 2.02D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.54D-05 1.29D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.37D-07 9.44D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.70D-09 6.74D-06. 7 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.09D-11 4.98D-07. Inverted reduced A of dimension 232 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18675 -11.18421 -11.16116 -11.15017 -11.14957 Alpha occ. eigenvalues -- -11.14534 -1.18151 -1.05848 -0.98856 -0.85992 Alpha occ. eigenvalues -- -0.80091 -0.77361 -0.67918 -0.65969 -0.64950 Alpha occ. eigenvalues -- -0.59275 -0.54119 -0.53748 -0.51941 -0.49653 Alpha occ. eigenvalues -- -0.44414 -0.30029 -0.24016 Alpha virt. eigenvalues -- 0.12635 0.22958 0.25999 0.27985 0.28257 Alpha virt. eigenvalues -- 0.30678 0.32731 0.34237 0.34896 0.37303 Alpha virt. eigenvalues -- 0.39030 0.41713 0.42720 0.53137 0.55774 Alpha virt. eigenvalues -- 0.59164 0.60037 0.84789 0.87441 0.94373 Alpha virt. eigenvalues -- 0.95169 0.98480 1.00605 1.03066 1.03877 Alpha virt. eigenvalues -- 1.06787 1.09398 1.17198 1.18916 1.24538 Alpha virt. eigenvalues -- 1.27897 1.29959 1.30669 1.31627 1.32824 Alpha virt. eigenvalues -- 1.35526 1.37338 1.40422 1.43352 1.44765 Alpha virt. eigenvalues -- 1.47761 1.60485 1.67467 1.71637 1.76937 Alpha virt. eigenvalues -- 1.82107 2.13303 2.15509 2.24912 2.31678 Alpha virt. eigenvalues -- 2.51301 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.539860 0.481780 0.391713 0.411274 -0.037218 -0.099051 2 C 0.481780 5.748349 -0.050390 -0.043011 0.401726 0.431020 3 H 0.391713 -0.050390 0.442286 -0.019029 -0.000626 0.002312 4 H 0.411274 -0.043011 -0.019029 0.444163 0.001519 0.003695 5 H -0.037218 0.401726 -0.000626 0.001519 0.438268 -0.039374 6 C -0.099051 0.431020 0.002312 0.003695 -0.039374 5.913674 7 H 0.002594 -0.044628 -0.000019 -0.000119 0.000141 0.377885 8 H 0.004004 -0.037714 -0.000016 0.001362 0.001700 0.425270 9 C -0.000997 -0.083175 -0.000070 0.000270 0.000063 0.002371 10 C -0.060327 -0.146398 0.001928 -0.011719 0.002939 -0.297895 11 H -0.000074 0.003181 0.000000 0.000010 -0.000023 -0.009997 12 H 0.000201 -0.020015 0.000021 -0.000010 0.002830 -0.112114 13 H 0.000078 0.002313 -0.000010 0.000940 -0.000015 0.001643 14 C -0.090915 -0.257382 -0.002464 -0.058178 0.001899 -0.081919 15 H -0.012858 0.005360 -0.000890 -0.009756 -0.000200 0.003349 16 H -0.103153 -0.090214 -0.000822 0.005675 0.001604 0.000623 7 8 9 10 11 12 1 C 0.002594 0.004004 -0.000997 -0.060327 -0.000074 0.000201 2 C -0.044628 -0.037714 -0.083175 -0.146398 0.003181 -0.020015 3 H -0.000019 -0.000016 -0.000070 0.001928 0.000000 0.000021 4 H -0.000119 0.001362 0.000270 -0.011719 0.000010 -0.000010 5 H 0.000141 0.001700 0.000063 0.002939 -0.000023 0.002830 6 C 0.377885 0.425270 0.002371 -0.297895 -0.009997 -0.112114 7 H 0.499083 -0.010716 -0.056753 0.010658 -0.003924 -0.017401 8 H -0.010716 0.494735 -0.108448 -0.070698 -0.001677 0.011505 9 C -0.056753 -0.108448 5.643381 0.369393 0.397811 0.415189 10 C 0.010658 -0.070698 0.369393 5.766020 -0.048365 -0.034491 11 H -0.003924 -0.001677 0.397811 -0.048365 0.437017 -0.019152 12 H -0.017401 0.011505 0.415189 -0.034491 -0.019152 0.497174 13 H -0.000382 0.002162 -0.040153 0.403572 -0.000474 0.001411 14 C 0.004159 0.000153 -0.102080 0.521657 0.002064 0.003930 15 H -0.000047 -0.000199 0.002680 -0.046092 -0.000022 -0.000118 16 H -0.000385 0.000672 0.005238 -0.045021 -0.000037 0.001547 13 14 15 16 1 C 0.000078 -0.090915 -0.012858 -0.103153 2 C 0.002313 -0.257382 0.005360 -0.090214 3 H -0.000010 -0.002464 -0.000890 -0.000822 4 H 0.000940 -0.058178 -0.009756 0.005675 5 H -0.000015 0.001899 -0.000200 0.001604 6 C 0.001643 -0.081919 0.003349 0.000623 7 H -0.000382 0.004159 -0.000047 -0.000385 8 H 0.002162 0.000153 -0.000199 0.000672 9 C -0.040153 -0.102080 0.002680 0.005238 10 C 0.403572 0.521657 -0.046092 -0.045021 11 H -0.000474 0.002064 -0.000022 -0.000037 12 H 0.001411 0.003930 -0.000118 0.001547 13 H 0.438545 -0.034096 -0.000542 0.001725 14 C -0.034096 5.756608 0.381940 0.451468 15 H -0.000542 0.381940 0.470076 -0.018329 16 H 0.001725 0.451468 -0.018329 0.507070 Mulliken atomic charges: 1 1 C -0.426912 2 C -0.300802 3 H 0.236075 4 H 0.272914 5 H 0.224766 6 C -0.521493 7 H 0.239853 8 H 0.287905 9 C -0.444718 10 C -0.315161 11 H 0.243662 12 H 0.269490 13 H 0.223281 14 C -0.496846 15 H 0.225648 16 H 0.282340 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082076 2 C -0.076037 6 C 0.006265 9 C 0.068434 10 C -0.091880 14 C 0.011142 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.878693 2 C -0.482166 3 H 0.600056 4 H 0.324406 5 H 0.487330 6 C -0.740751 7 H 0.417657 8 H 0.295701 9 C -0.821895 10 C -0.519576 11 H 0.603057 12 H 0.257437 13 H 0.501876 14 C -0.811259 15 H 0.471057 16 H 0.295765 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.045769 2 C 0.005163 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.027394 7 H 0.000000 8 H 0.000000 9 C 0.038599 10 C -0.017701 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.044436 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 516.3716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0211 Y= -0.1540 Z= 0.1084 Tot= 0.1895 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5762 YY= -43.9035 ZZ= -40.7229 XY= 4.0009 XZ= -2.5006 YZ= 6.0419 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1580 YY= -4.1693 ZZ= -0.9887 XY= 4.0009 XZ= -2.5006 YZ= 6.0419 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1541 YYY= 0.8059 ZZZ= 0.6240 XYY= -0.1339 XXY= 0.0062 XXZ= 0.5768 XZZ= 0.7317 YZZ= -0.1688 YYZ= -0.0849 XYZ= -0.1169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.8416 YYYY= -258.4528 ZZZZ= -91.0853 XXXY= 13.0224 XXXZ= -15.5045 YYYX= 11.4998 YYYZ= 20.1034 ZZZX= -4.5887 ZZZY= 11.7942 XXYY= -104.4135 XXZZ= -81.4696 YYZZ= -57.2819 XXYZ= 8.5156 YYXZ= -0.7542 ZZXY= 0.5882 N-N= 2.453627400871D+02 E-N=-1.029042389001D+03 KE= 2.322322070050D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.296 -2.189 57.391 -1.826 8.148 38.073 Calling FoFJK, ICntrl= 100147 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 0.049560547 -0.012024253 -0.042002783 2 6 0.123629074 0.032696358 0.003253319 3 1 -0.006703273 0.000494512 -0.000606955 4 1 0.047891646 0.007730984 0.007319907 5 1 -0.002925232 0.001052306 0.000907875 6 6 0.068766910 -0.014678004 -0.034295129 7 1 0.067084037 0.002862860 0.001842117 8 1 0.088207243 0.011777389 0.000477441 9 6 -0.036057671 0.034092392 0.026867727 10 6 -0.129751077 -0.033622574 0.053599700 11 1 0.005264471 0.000610869 0.001029199 12 1 -0.081995117 0.000908326 -0.013309005 13 1 0.002906297 -0.000863636 -0.000621615 14 6 -0.078253863 -0.013388726 -0.003076020 15 1 -0.029154781 -0.000229875 -0.003489711 16 1 -0.088469212 -0.017418928 0.002103931 ------------------------------------------------------------------- Cartesian Forces: Max 0.129751077 RMS 0.042821299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073992862 RMS 0.017510252 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09263 0.00424 0.00523 0.00770 0.00908 Eigenvalues --- 0.01364 0.01984 0.02335 0.02460 0.02841 Eigenvalues --- 0.03302 0.03342 0.03713 0.04620 0.04892 Eigenvalues --- 0.05131 0.05691 0.06286 0.07063 0.07652 Eigenvalues --- 0.07717 0.08124 0.09063 0.09565 0.09962 Eigenvalues --- 0.11189 0.12142 0.14764 0.25885 0.27163 Eigenvalues --- 0.29042 0.31725 0.34542 0.35033 0.36188 Eigenvalues --- 0.39073 0.39410 0.39746 0.40223 0.40381 Eigenvalues --- 0.42955 0.50682 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 D11 1 0.40241 -0.32657 -0.22070 -0.20515 0.18774 R21 R7 R1 D26 A28 1 -0.17345 0.17243 -0.16203 -0.15827 0.15438 RFO step: Lambda0=4.157910542D-03 Lambda=-1.43788394D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.02360027 RMS(Int)= 0.00046973 Iteration 2 RMS(Cart)= 0.00036520 RMS(Int)= 0.00024733 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 -0.02165 0.00000 -0.00422 -0.00420 2.61994 R2 2.02632 -0.00026 0.00000 0.00074 0.00074 2.02706 R3 2.02969 -0.00453 0.00000 -0.00631 -0.00637 2.02332 R4 3.55173 0.04572 0.00000 0.02584 0.02628 3.57802 R5 3.41946 0.03532 0.00000 0.05117 0.05112 3.47058 R6 2.03279 0.00105 0.00000 -0.00071 -0.00071 2.03208 R7 2.62414 -0.00314 0.00000 -0.01363 -0.01350 2.61064 R8 3.39793 0.07340 0.00000 0.13244 0.13258 3.53051 R9 3.66011 0.03965 0.00000 0.07440 0.07417 3.73429 R10 2.02632 -0.01664 0.00000 -0.01014 -0.01052 2.01580 R11 2.02969 -0.01065 0.00000 -0.01216 -0.01249 2.01720 R12 3.26263 0.03121 0.00000 0.08381 0.08411 3.34674 R13 3.37112 0.04870 0.00000 0.09576 0.09576 3.46688 R14 3.46220 0.04782 0.00000 0.09517 0.09550 3.55770 R15 3.46594 0.03088 0.00000 0.06938 0.06954 3.53548 R16 3.41306 0.07399 0.00000 0.12598 0.12582 3.53887 R17 2.62414 0.01851 0.00000 -0.00350 -0.00380 2.62035 R18 2.02632 -0.00115 0.00000 0.00071 0.00071 2.02702 R19 2.02969 -0.00963 0.00000 -0.00887 -0.00917 2.02052 R20 2.03279 0.00070 0.00000 0.00032 0.00032 2.03311 R21 2.62414 -0.02933 0.00000 -0.00601 -0.00614 2.61800 R22 2.02632 -0.00038 0.00000 0.00067 0.00067 2.02699 R23 2.02969 -0.01263 0.00000 -0.01372 -0.01387 2.01582 A1 2.11919 -0.01260 0.00000 -0.01223 -0.01213 2.10707 A2 2.11450 0.01867 0.00000 0.02012 0.01941 2.13391 A3 1.39599 0.02626 0.00000 0.04519 0.04558 1.44157 A4 2.04949 -0.00607 0.00000 -0.00789 -0.00813 2.04137 A5 1.99456 -0.01604 0.00000 -0.03445 -0.03466 1.95990 A6 1.63593 -0.00704 0.00000 -0.02164 -0.02170 1.61423 A7 1.92014 -0.00998 0.00000 0.01901 0.01878 1.93892 A8 2.05697 0.00641 0.00000 0.01053 0.01057 2.06754 A9 2.16924 -0.01247 0.00000 -0.02513 -0.02534 2.14391 A10 2.05697 0.00606 0.00000 0.01459 0.01443 2.07140 A11 1.60264 0.00882 0.00000 0.00054 0.00048 1.60313 A12 1.92610 -0.01348 0.00000 -0.00817 -0.00800 1.91810 A13 2.11919 -0.00292 0.00000 0.00584 0.00617 2.12536 A14 2.11450 -0.00716 0.00000 -0.00166 -0.00189 2.11261 A15 1.98368 -0.01458 0.00000 -0.02570 -0.02530 1.95838 A16 1.67541 -0.00528 0.00000 -0.00961 -0.00981 1.66561 A17 2.04949 0.01009 0.00000 -0.00418 -0.00429 2.04520 A18 1.04048 0.01765 0.00000 0.02746 0.02730 1.06779 A19 1.98078 -0.00579 0.00000 -0.01747 -0.01727 1.96351 A20 1.53487 0.01419 0.00000 0.01359 0.01359 1.54846 A21 1.43843 0.02279 0.00000 0.03004 0.02995 1.46838 A22 1.97459 -0.01512 0.00000 -0.02025 -0.02001 1.95458 A23 1.04791 -0.01736 0.00000 -0.03527 -0.03461 1.01330 A24 2.04768 0.00977 0.00000 0.00993 0.01017 2.05785 A25 1.63021 -0.00636 0.00000 -0.01064 -0.01076 1.61945 A26 1.00400 0.01706 0.00000 0.02681 0.02654 1.03053 A27 1.64364 -0.00509 0.00000 -0.00730 -0.00722 1.63642 A28 1.91942 0.00511 0.00000 -0.00158 -0.00162 1.91781 A29 2.11919 -0.00917 0.00000 -0.00997 -0.01009 2.10910 A30 2.11450 0.01677 0.00000 0.01795 0.01759 2.13209 A31 2.04949 -0.00760 0.00000 -0.00798 -0.00781 2.04168 A32 1.59850 0.00916 0.00000 0.01025 0.01000 1.60850 A33 1.91613 -0.00404 0.00000 -0.01287 -0.01244 1.90369 A34 2.05697 0.00644 0.00000 0.00184 0.00207 2.05904 A35 2.16924 -0.01017 0.00000 -0.00396 -0.00425 2.16499 A36 2.05697 0.00373 0.00000 0.00212 0.00212 2.05909 A37 1.97266 -0.01860 0.00000 -0.02470 -0.02476 1.94790 A38 1.51384 0.02050 0.00000 0.03456 0.03478 1.54862 A39 1.75226 -0.01087 0.00000 -0.02280 -0.02246 1.72981 A40 1.16837 0.02224 0.00000 0.04426 0.04392 1.21228 A41 1.77737 -0.00836 0.00000 0.00676 0.00655 1.78392 A42 2.11919 -0.00384 0.00000 -0.00719 -0.00717 2.11203 A43 2.11450 -0.00132 0.00000 -0.00516 -0.00544 2.10905 A44 2.04949 0.00517 0.00000 0.01235 0.01227 2.06176 A45 1.61383 0.01607 0.00000 0.00791 0.00772 1.62155 D1 0.00050 -0.00834 0.00000 -0.02172 -0.02181 -0.02131 D2 -3.14073 0.00112 0.00000 0.00636 0.00620 -3.13452 D3 -3.14116 0.00009 0.00000 0.02332 0.02375 -3.11740 D4 0.00080 0.00955 0.00000 0.05141 0.05176 0.05257 D5 1.96262 -0.01249 0.00000 -0.03632 -0.03651 1.92611 D6 -1.17860 -0.00304 0.00000 -0.00823 -0.00850 -1.18711 D7 0.92571 0.00626 0.00000 0.00571 0.00639 0.93211 D8 3.07067 0.00778 0.00000 0.00886 0.00919 3.07986 D9 3.02136 0.00251 0.00000 0.00924 0.00927 3.03063 D10 -1.11686 0.00402 0.00000 0.01239 0.01206 -1.10480 D11 3.14073 -0.00324 0.00000 -0.02445 -0.02451 3.11622 D12 -0.00080 -0.00663 0.00000 -0.01904 -0.01902 -0.01982 D13 1.56975 -0.01227 0.00000 -0.03167 -0.03171 1.53804 D14 2.13070 -0.02172 0.00000 -0.04960 -0.04927 2.08142 D15 -0.00050 0.00621 0.00000 0.00364 0.00356 0.00306 D16 3.14116 0.00282 0.00000 0.00905 0.00905 -3.13298 D17 -1.57148 -0.00281 0.00000 -0.00358 -0.00364 -1.57512 D18 -1.01053 -0.01227 0.00000 -0.02151 -0.02120 -1.03173 D19 1.80701 0.01171 0.00000 0.00656 0.00635 1.81336 D20 -1.33452 0.00832 0.00000 0.01198 0.01184 -1.32268 D21 0.23603 0.00268 0.00000 -0.00065 -0.00085 0.23518 D22 0.79698 -0.00677 0.00000 -0.01858 -0.01841 0.77856 D23 3.00325 0.00638 0.00000 0.01355 0.01374 3.01699 D24 0.89675 -0.00078 0.00000 -0.00060 -0.00022 0.89653 D25 1.21471 0.00027 0.00000 0.00174 0.00144 1.21615 D26 -1.92682 -0.00299 0.00000 0.00694 0.00669 -1.92013 D27 -0.76297 0.01771 0.00000 0.03099 0.03048 -0.73249 D28 -1.04239 -0.00176 0.00000 0.00071 0.00007 -1.04232 D29 3.12896 0.00024 0.00000 0.00108 0.00089 3.12985 D30 3.11114 -0.00850 0.00000 -0.00771 -0.00784 3.10330 D31 -1.06987 -0.00145 0.00000 -0.00409 -0.00431 -1.07418 D32 -1.96351 0.01549 0.00000 0.01790 0.01774 -1.94577 D33 1.17845 0.00664 0.00000 0.00529 0.00506 1.18351 D34 -1.97523 0.01851 0.00000 0.02584 0.02588 -1.94935 D35 1.16673 0.00966 0.00000 0.01322 0.01320 1.17993 D36 0.00050 0.01050 0.00000 0.01119 0.01112 0.01162 D37 -3.14073 0.00166 0.00000 -0.00143 -0.00156 3.14090 D38 -3.14116 -0.01143 0.00000 -0.01630 -0.01656 3.12547 D39 0.00080 -0.02027 0.00000 -0.02892 -0.02924 -0.02844 D40 -0.03756 -0.00299 0.00000 -0.00245 -0.00222 -0.03979 D41 -0.58822 0.00553 0.00000 0.01296 0.01275 -0.57547 D42 -1.79661 -0.01434 0.00000 -0.02587 -0.02579 -1.82241 D43 1.34504 -0.01321 0.00000 0.00285 0.00277 1.34782 D44 -1.38341 0.01645 0.00000 0.01580 0.01602 -1.36739 D45 -1.93407 0.02497 0.00000 0.03121 0.03099 -1.90308 D46 3.14073 0.00511 0.00000 -0.00762 -0.00755 3.13317 D47 -0.00080 0.00623 0.00000 0.02110 0.02101 0.02021 D48 1.75855 0.00761 0.00000 0.00318 0.00334 1.76189 D49 1.20789 0.01613 0.00000 0.01860 0.01831 1.22620 D50 -0.00050 -0.00374 0.00000 -0.02024 -0.02024 -0.02073 D51 3.14116 -0.00261 0.00000 0.00849 0.00833 -3.13369 D52 0.83047 -0.02290 0.00000 -0.03695 -0.03661 0.79386 D53 -1.08952 -0.00272 0.00000 -0.01105 -0.01092 -1.10044 D54 2.05213 -0.00164 0.00000 0.01657 0.01684 2.06898 Item Value Threshold Converged? Maximum Force 0.073993 0.000450 NO RMS Force 0.017510 0.000300 NO Maximum Displacement 0.084013 0.001800 NO RMS Displacement 0.023718 0.001200 NO Predicted change in Energy=-5.338245D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002353 -0.204562 1.200586 2 6 0 0.031030 0.467452 -0.011732 3 1 0 -0.011274 0.336281 2.126833 4 1 0 0.033946 -1.272988 1.262720 5 1 0 0.019143 1.542672 -0.002058 6 6 0 0.041203 -0.184596 -1.229620 7 1 0 0.040343 0.349728 -2.152864 8 1 0 0.045216 -1.250697 -1.283226 9 6 0 -1.593344 -0.524860 -1.820376 10 6 0 -1.714727 -1.247617 -0.643252 11 1 0 -1.581550 -1.020753 -2.771449 12 1 0 -1.532808 0.542604 -1.829118 13 1 0 -1.785411 -2.318848 -0.713794 14 6 0 -1.736525 -0.676555 0.618774 15 1 0 -1.840272 -1.282464 1.497786 16 1 0 -1.676548 0.381403 0.741387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386412 0.000000 3 H 1.072674 2.143001 0.000000 4 H 1.070697 2.157166 1.827151 0.000000 5 H 2.121193 1.075330 2.447137 3.086717 0.000000 6 C 2.430599 1.381493 3.397035 2.719634 2.119163 7 H 3.399163 2.144386 4.280029 3.781463 2.459580 8 H 2.695470 2.137506 3.761674 2.546069 3.073269 9 C 3.431479 2.625731 4.338775 3.565564 3.190781 10 C 2.726915 2.527438 3.617161 2.586741 3.347110 11 H 4.353387 3.525792 5.319819 4.352927 4.099134 12 H 3.477655 2.398776 4.243487 3.912871 2.597467 13 H 3.366178 3.399384 4.273925 2.882792 4.321380 14 C 1.893404 2.197849 2.505309 1.976099 2.897028 15 H 2.155334 2.973654 2.522156 1.888925 3.699777 16 H 1.836553 1.868265 2.166711 2.436101 2.185549 6 7 8 9 10 6 C 0.000000 7 H 1.066715 0.000000 8 H 1.067455 1.821443 0.000000 9 C 1.771021 1.882653 1.870894 0.000000 10 C 2.134744 2.812598 1.872691 1.386627 0.000000 11 H 2.389503 2.211652 2.216766 1.072655 2.144395 12 H 1.834592 1.617657 2.450324 1.069215 2.155056 13 H 2.856156 3.539152 2.194628 2.116556 1.075876 14 C 2.611303 3.448549 2.668678 2.448053 1.385386 15 H 3.490560 4.419050 3.360074 3.412497 2.144998 16 H 2.675050 3.365324 3.118859 2.718614 2.138314 11 12 13 14 15 11 H 0.000000 12 H 1.826048 0.000000 13 H 2.441425 3.081504 0.000000 14 C 3.411173 2.742266 2.115479 0.000000 15 H 4.285067 3.807059 2.442987 1.072638 0.000000 16 H 3.783528 2.579562 3.069326 1.066727 1.835048 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 1.713260 -0.114598 0.268449 2 6 0 0.744967 -0.990854 -0.197087 3 1 0 2.666808 -0.042929 -0.217596 4 1 0 1.567394 0.486652 1.142299 5 1 0 0.964856 -1.581933 -1.068069 6 6 0 -0.499656 -1.112623 0.389945 7 1 0 -1.240340 -1.776081 0.003821 8 1 0 -0.760739 -0.538262 1.250995 9 6 0 -1.670826 0.034591 -0.279961 10 6 0 -0.776797 0.992899 0.172912 11 1 0 -2.638795 -0.070768 0.170066 12 1 0 -1.444535 -0.612089 -1.100825 13 1 0 -1.080085 1.617805 0.994507 14 6 0 0.488141 1.185993 -0.358069 15 1 0 1.138014 1.948294 0.025486 16 1 0 0.832885 0.596865 -1.177817 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1379343 3.9677575 2.7668763 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 244.0234900394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.396383193 A.U. after 14 cycles Convg = 0.5916D-08 -V/T = 1.9968 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 0.035559145 -0.008871250 -0.033671359 2 6 0.107713849 0.023559658 0.001964224 3 1 -0.005732285 -0.000333460 0.000109347 4 1 0.043610567 0.005341066 0.005305953 5 1 -0.002935412 0.000591024 0.000803653 6 6 0.053145644 -0.010252319 -0.027270485 7 1 0.057191822 0.004090252 -0.001789074 8 1 0.078083800 0.006940371 -0.000104836 9 6 -0.030176347 0.023436274 0.024729265 10 6 -0.112496598 -0.024770981 0.037921183 11 1 0.004663287 0.000593692 0.000478659 12 1 -0.071145844 0.001518940 -0.010175125 13 1 0.003033883 -0.000569264 -0.000845820 14 6 -0.056792281 -0.011758766 0.002344075 15 1 -0.025111201 0.000881728 -0.002747989 16 1 -0.078612028 -0.010396966 0.002948328 ------------------------------------------------------------------- Cartesian Forces: Max 0.112496598 RMS 0.035949015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062249716 RMS 0.014421577 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.09152 0.00435 0.00530 0.00773 0.00912 Eigenvalues --- 0.01364 0.01997 0.02328 0.02459 0.02838 Eigenvalues --- 0.03302 0.03341 0.03713 0.04623 0.04888 Eigenvalues --- 0.05126 0.05689 0.06282 0.06913 0.07628 Eigenvalues --- 0.07721 0.08069 0.09020 0.09525 0.09957 Eigenvalues --- 0.11179 0.12087 0.14526 0.25873 0.27150 Eigenvalues --- 0.29025 0.31733 0.34532 0.35004 0.36179 Eigenvalues --- 0.39073 0.39408 0.39745 0.40221 0.40380 Eigenvalues --- 0.42916 0.50688 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 D11 1 0.40346 -0.32478 -0.21881 -0.20223 0.18804 R21 R7 R1 D26 A28 1 -0.17264 0.17103 -0.16530 -0.15709 0.15480 RFO step: Lambda0=2.310341245D-03 Lambda=-1.16568953D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.02307596 RMS(Int)= 0.00042858 Iteration 2 RMS(Cart)= 0.00033921 RMS(Int)= 0.00022307 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61994 -0.01532 0.00000 -0.00328 -0.00334 2.61660 R2 2.02706 0.00000 0.00000 0.00080 0.00080 2.02786 R3 2.02332 -0.00333 0.00000 -0.00519 -0.00527 2.01806 R4 3.57802 0.03682 0.00000 0.02861 0.02894 3.60696 R5 3.47058 0.03000 0.00000 0.05690 0.05694 3.52752 R6 2.03208 0.00063 0.00000 -0.00068 -0.00068 2.03140 R7 2.61064 -0.00102 0.00000 -0.00854 -0.00843 2.60221 R8 3.53051 0.06189 0.00000 0.13422 0.13428 3.66478 R9 3.73429 0.03421 0.00000 0.07936 0.07920 3.81349 R10 2.01580 -0.01123 0.00000 -0.00580 -0.00612 2.00968 R11 2.01720 -0.00779 0.00000 -0.00906 -0.00933 2.00787 R12 3.34674 0.02664 0.00000 0.07524 0.07553 3.42227 R13 3.46688 0.04176 0.00000 0.09773 0.09772 3.56460 R14 3.55770 0.04160 0.00000 0.09749 0.09777 3.65547 R15 3.53548 0.02666 0.00000 0.06995 0.07010 3.60558 R16 3.53887 0.06225 0.00000 0.12941 0.12926 3.66813 R17 2.62035 0.01289 0.00000 -0.00392 -0.00419 2.61616 R18 2.02702 -0.00065 0.00000 0.00083 0.00083 2.02785 R19 2.02052 -0.00663 0.00000 -0.00631 -0.00658 2.01395 R20 2.03311 0.00042 0.00000 0.00008 0.00008 2.03319 R21 2.61800 -0.02017 0.00000 -0.00410 -0.00421 2.61379 R22 2.02699 -0.00032 0.00000 0.00045 0.00045 2.02744 R23 2.01582 -0.00914 0.00000 -0.01033 -0.01041 2.00542 A1 2.10707 -0.00897 0.00000 -0.00851 -0.00843 2.09864 A2 2.13391 0.01317 0.00000 0.01346 0.01267 2.14657 A3 1.44157 0.02121 0.00000 0.04209 0.04246 1.48403 A4 2.04137 -0.00454 0.00000 -0.00672 -0.00695 2.03441 A5 1.95990 -0.01332 0.00000 -0.03282 -0.03302 1.92688 A6 1.61423 -0.00621 0.00000 -0.02103 -0.02108 1.59315 A7 1.93892 -0.00643 0.00000 0.02086 0.02074 1.95966 A8 2.06754 0.00488 0.00000 0.00821 0.00821 2.07576 A9 2.14391 -0.00972 0.00000 -0.02012 -0.02030 2.12361 A10 2.07140 0.00463 0.00000 0.01123 0.01105 2.08244 A11 1.60313 0.00578 0.00000 -0.00258 -0.00256 1.60056 A12 1.91810 -0.00961 0.00000 -0.00657 -0.00640 1.91170 A13 2.12536 -0.00179 0.00000 0.00418 0.00448 2.12984 A14 2.11261 -0.00547 0.00000 -0.00272 -0.00294 2.10967 A15 1.95838 -0.01178 0.00000 -0.02427 -0.02398 1.93440 A16 1.66561 -0.00499 0.00000 -0.01142 -0.01150 1.65411 A17 2.04520 0.00728 0.00000 -0.00145 -0.00152 2.04368 A18 1.06779 0.01510 0.00000 0.03065 0.03046 1.09824 A19 1.96351 -0.00434 0.00000 -0.01210 -0.01195 1.95156 A20 1.54846 0.00994 0.00000 0.00775 0.00774 1.55620 A21 1.46838 0.01856 0.00000 0.03062 0.03062 1.49900 A22 1.95458 -0.01210 0.00000 -0.02019 -0.02004 1.93454 A23 1.01330 -0.01348 0.00000 -0.03083 -0.03026 0.98304 A24 2.05785 0.00871 0.00000 0.01304 0.01327 2.07112 A25 1.61945 -0.00581 0.00000 -0.01196 -0.01205 1.60740 A26 1.03053 0.01448 0.00000 0.03005 0.02974 1.06027 A27 1.63642 -0.00446 0.00000 -0.00868 -0.00862 1.62780 A28 1.91781 0.00472 0.00000 0.00458 0.00457 1.92238 A29 2.10910 -0.00709 0.00000 -0.00824 -0.00834 2.10077 A30 2.13209 0.01233 0.00000 0.01427 0.01376 2.14584 A31 2.04168 -0.00568 0.00000 -0.00682 -0.00672 2.03496 A32 1.60850 0.00629 0.00000 0.00660 0.00641 1.61491 A33 1.90369 -0.00292 0.00000 -0.01014 -0.00978 1.89390 A34 2.05904 0.00471 0.00000 0.00170 0.00188 2.06092 A35 2.16499 -0.00788 0.00000 -0.00481 -0.00509 2.15991 A36 2.05909 0.00309 0.00000 0.00296 0.00295 2.06204 A37 1.94790 -0.01441 0.00000 -0.02280 -0.02287 1.92502 A38 1.54862 0.01648 0.00000 0.03187 0.03208 1.58070 A39 1.72981 -0.00895 0.00000 -0.02141 -0.02107 1.70874 A40 1.21228 0.01845 0.00000 0.04262 0.04228 1.25456 A41 1.78392 -0.00594 0.00000 0.00780 0.00765 1.79157 A42 2.11203 -0.00263 0.00000 -0.00503 -0.00502 2.10701 A43 2.10905 -0.00123 0.00000 -0.00403 -0.00433 2.10473 A44 2.06176 0.00380 0.00000 0.00832 0.00822 2.06998 A45 1.62155 0.01106 0.00000 0.00168 0.00156 1.62311 D1 -0.02131 -0.00716 0.00000 -0.02162 -0.02171 -0.04302 D2 -3.13452 0.00144 0.00000 0.00682 0.00668 -3.12784 D3 -3.11740 0.00205 0.00000 0.02622 0.02651 -3.09090 D4 0.05257 0.01064 0.00000 0.05466 0.05491 0.10747 D5 1.92611 -0.01109 0.00000 -0.03599 -0.03613 1.88997 D6 -1.18711 -0.00249 0.00000 -0.00755 -0.00774 -1.19484 D7 0.93211 0.00487 0.00000 0.00474 0.00536 0.93747 D8 3.07986 0.00619 0.00000 0.00854 0.00884 3.08871 D9 3.03063 0.00242 0.00000 0.00939 0.00940 3.04003 D10 -1.10480 0.00375 0.00000 0.01319 0.01288 -1.09192 D11 3.11622 -0.00300 0.00000 -0.01992 -0.01999 3.09623 D12 -0.01982 -0.00659 0.00000 -0.02312 -0.02315 -0.04297 D13 1.53804 -0.01086 0.00000 -0.03146 -0.03154 1.50650 D14 2.08142 -0.01833 0.00000 -0.04818 -0.04789 2.03354 D15 0.00306 0.00561 0.00000 0.00862 0.00856 0.01162 D16 -3.13298 0.00202 0.00000 0.00543 0.00540 -3.12757 D17 -1.57512 -0.00225 0.00000 -0.00291 -0.00299 -1.57810 D18 -1.03173 -0.00973 0.00000 -0.01963 -0.01934 -1.05107 D19 1.81336 0.00890 0.00000 0.00681 0.00671 1.82007 D20 -1.32268 0.00531 0.00000 0.00362 0.00355 -1.31913 D21 0.23518 0.00104 0.00000 -0.00473 -0.00484 0.23034 D22 0.77856 -0.00644 0.00000 -0.02144 -0.02119 0.75738 D23 3.01699 0.00517 0.00000 0.01248 0.01268 3.02967 D24 0.89653 0.00003 0.00000 0.00304 0.00339 0.89992 D25 1.21615 0.00045 0.00000 0.00313 0.00289 1.21904 D26 -1.92013 -0.00296 0.00000 0.00006 -0.00014 -1.92027 D27 -0.73249 0.01447 0.00000 0.03027 0.02980 -0.70269 D28 -1.04232 -0.00156 0.00000 0.00171 0.00115 -1.04117 D29 3.12985 0.00002 0.00000 0.00059 0.00045 3.13030 D30 3.10330 -0.00693 0.00000 -0.00829 -0.00840 3.09490 D31 -1.07418 -0.00163 0.00000 -0.00480 -0.00495 -1.07913 D32 -1.94577 0.01259 0.00000 0.01965 0.01954 -1.92623 D33 1.18351 0.00502 0.00000 0.00445 0.00429 1.18780 D34 -1.94935 0.01521 0.00000 0.02586 0.02593 -1.92342 D35 1.17993 0.00764 0.00000 0.01066 0.01068 1.19062 D36 0.01162 0.00866 0.00000 0.01335 0.01332 0.02494 D37 3.14090 0.00110 0.00000 -0.00185 -0.00193 3.13897 D38 3.12547 -0.01070 0.00000 -0.02180 -0.02206 3.10341 D39 -0.02844 -0.01827 0.00000 -0.03700 -0.03730 -0.06574 D40 -0.03979 -0.00166 0.00000 -0.00151 -0.00132 -0.04111 D41 -0.57547 0.00511 0.00000 0.01372 0.01351 -0.56196 D42 -1.82241 -0.01132 0.00000 -0.02376 -0.02371 -1.84611 D43 1.34782 -0.00889 0.00000 0.00685 0.00678 1.35459 D44 -1.36739 0.01328 0.00000 0.01688 0.01707 -1.35032 D45 -1.90308 0.02005 0.00000 0.03211 0.03191 -1.87117 D46 3.13317 0.00362 0.00000 -0.00538 -0.00531 3.12786 D47 0.02021 0.00605 0.00000 0.02523 0.02517 0.04538 D48 1.76189 0.00572 0.00000 0.00167 0.00181 1.76370 D49 1.22620 0.01250 0.00000 0.01690 0.01665 1.24285 D50 -0.02073 -0.00394 0.00000 -0.02058 -0.02057 -0.04131 D51 -3.13369 -0.00150 0.00000 0.01002 0.00991 -3.12378 D52 0.79386 -0.01822 0.00000 -0.03545 -0.03506 0.75880 D53 -1.10044 -0.00242 0.00000 -0.01263 -0.01247 -1.11292 D54 2.06898 0.00005 0.00000 0.01733 0.01758 2.08656 Item Value Threshold Converged? Maximum Force 0.062250 0.000450 NO RMS Force 0.014422 0.000300 NO Maximum Displacement 0.085115 0.001800 NO RMS Displacement 0.023182 0.001200 NO Predicted change in Energy=-4.474193D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004407 -0.209503 1.175990 2 6 0 0.061108 0.481490 -0.022575 3 1 0 -0.021884 0.323983 2.106711 4 1 0 0.068350 -1.273737 1.237203 5 1 0 0.037757 1.556062 -0.004949 6 6 0 0.079870 -0.172691 -1.234147 7 1 0 0.082469 0.352625 -2.158818 8 1 0 0.090257 -1.234145 -1.280571 9 6 0 -1.603274 -0.526213 -1.801358 10 6 0 -1.738590 -1.252123 -0.630317 11 1 0 -1.589102 -1.026024 -2.750841 12 1 0 -1.565259 0.538641 -1.822117 13 1 0 -1.804376 -2.323545 -0.703323 14 6 0 -1.762455 -0.681277 0.629322 15 1 0 -1.882283 -1.289873 1.504717 16 1 0 -1.716220 0.372533 0.745667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384646 0.000000 3 H 1.073099 2.136716 0.000000 4 H 1.067909 2.160536 1.821235 0.000000 5 H 2.124370 1.074970 2.445544 3.090573 0.000000 6 C 2.411599 1.377030 3.379108 2.705551 2.121624 7 H 3.382754 2.140232 4.266901 3.765397 2.467673 8 H 2.663072 2.127630 3.730150 2.518180 3.068424 9 C 3.398462 2.636229 4.300771 3.547671 3.202489 10 C 2.718057 2.571707 3.594789 2.598678 3.381182 11 H 4.315782 3.526929 5.279631 4.325853 4.105333 12 H 3.465864 2.426249 4.226555 3.913161 2.628099 13 H 3.357482 3.436811 4.252408 2.893932 4.351153 14 C 1.908721 2.258845 2.494556 2.018012 2.940876 15 H 2.198831 3.040908 2.535352 1.968958 3.750332 16 H 1.866682 1.939321 2.173838 2.477197 2.245129 6 7 8 9 10 6 C 0.000000 7 H 1.063475 0.000000 8 H 1.062520 1.813620 0.000000 9 C 1.810988 1.934390 1.907992 0.000000 10 C 2.199222 2.868412 1.941091 1.384411 0.000000 11 H 2.411225 2.246178 2.241708 1.073093 2.137777 12 H 1.886305 1.692033 2.485311 1.065734 2.158070 13 H 2.908321 3.583370 2.260451 2.115780 1.075920 14 C 2.669333 3.499489 2.717700 2.440817 1.383157 15 H 3.549580 4.469848 3.413480 3.404579 2.140197 16 H 2.728163 3.416389 3.154427 2.703301 2.129163 11 12 13 14 15 11 H 0.000000 12 H 1.819690 0.000000 13 H 2.433564 3.082367 0.000000 14 C 3.402118 2.745294 2.115359 0.000000 15 H 4.273798 3.809435 2.439260 1.072876 0.000000 16 H 3.767982 2.577576 3.062055 1.061221 1.835028 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 1.692250 -0.094640 0.268700 2 6 0 0.766094 -1.005186 -0.211284 3 1 0 2.640954 0.019699 -0.219593 4 1 0 1.548937 0.460384 1.169721 5 1 0 0.997854 -1.562996 -1.100495 6 6 0 -0.466029 -1.164531 0.382596 7 1 0 -1.196915 -1.832664 -0.005198 8 1 0 -0.725905 -0.616222 1.254817 9 6 0 -1.659381 0.025333 -0.280587 10 6 0 -0.793739 1.001000 0.183450 11 1 0 -2.622479 -0.106120 0.174047 12 1 0 -1.442570 -0.587987 -1.124756 13 1 0 -1.107195 1.599515 1.020784 14 6 0 0.462912 1.229070 -0.347528 15 1 0 1.089560 2.007821 0.042243 16 1 0 0.805119 0.672299 -1.183644 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8693960 4.0130771 2.7396343 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 242.7012199582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.441444461 A.U. after 14 cycles Convg = 0.3929D-08 -V/T = 1.9974 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 0.024432390 -0.006413213 -0.026272073 2 6 0.093065357 0.015922431 0.001234051 3 1 -0.004664513 -0.000919949 0.000556525 4 1 0.039300975 0.003338727 0.003780698 5 1 -0.002833991 0.000309272 0.000658001 6 6 0.039111489 -0.006192875 -0.022582395 7 1 0.048652523 0.004890734 -0.004127366 8 1 0.068841567 0.002757255 -0.000521387 9 6 -0.023917512 0.015515739 0.022147546 10 6 -0.097367725 -0.018115328 0.026769317 11 1 0.004085901 0.000675252 0.000104650 12 1 -0.061263643 0.002111354 -0.007615007 13 1 0.003002033 -0.000366754 -0.000850505 14 6 -0.039230466 -0.010747548 0.005422311 15 1 -0.021308358 0.001778240 -0.002064875 16 1 -0.069906029 -0.004543337 0.003360510 ------------------------------------------------------------------- Cartesian Forces: Max 0.097367725 RMS 0.030212618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052019039 RMS 0.011835025 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.09095 0.00461 0.00550 0.00777 0.00916 Eigenvalues --- 0.01363 0.02015 0.02323 0.02455 0.02830 Eigenvalues --- 0.03301 0.03337 0.03710 0.04616 0.04879 Eigenvalues --- 0.05113 0.05682 0.06265 0.06532 0.07588 Eigenvalues --- 0.07721 0.07972 0.08947 0.09459 0.09941 Eigenvalues --- 0.11145 0.11993 0.14168 0.25848 0.27121 Eigenvalues --- 0.28983 0.31728 0.34500 0.34933 0.36142 Eigenvalues --- 0.39073 0.39403 0.39741 0.40215 0.40378 Eigenvalues --- 0.42785 0.50681 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 D11 1 0.40609 -0.32147 -0.21657 -0.19826 0.18789 R21 R7 R1 D26 A28 1 -0.17164 0.17024 -0.16823 -0.15747 0.15559 RFO step: Lambda0=1.687570902D-03 Lambda=-9.55763140D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.02266654 RMS(Int)= 0.00040640 Iteration 2 RMS(Cart)= 0.00031981 RMS(Int)= 0.00020997 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00020997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61660 -0.01035 0.00000 -0.00003 -0.00011 2.61649 R2 2.02786 0.00014 0.00000 0.00073 0.00073 2.02859 R3 2.01806 -0.00215 0.00000 -0.00360 -0.00367 2.01439 R4 3.60696 0.02922 0.00000 0.02429 0.02449 3.63145 R5 3.52752 0.02555 0.00000 0.06097 0.06105 3.58857 R6 2.03140 0.00038 0.00000 -0.00057 -0.00057 2.03083 R7 2.60221 0.00052 0.00000 -0.00590 -0.00581 2.59640 R8 3.66478 0.05175 0.00000 0.13502 0.13503 3.79981 R9 3.81349 0.02933 0.00000 0.08208 0.08202 3.89552 R10 2.00968 -0.00713 0.00000 -0.00207 -0.00235 2.00733 R11 2.00787 -0.00502 0.00000 -0.00495 -0.00516 2.00271 R12 3.42227 0.02210 0.00000 0.07028 0.07052 3.49279 R13 3.56460 0.03539 0.00000 0.09818 0.09822 3.66282 R14 3.65547 0.03575 0.00000 0.09976 0.09999 3.75546 R15 3.60558 0.02291 0.00000 0.07146 0.07161 3.67719 R16 3.66813 0.05202 0.00000 0.13089 0.13072 3.79885 R17 2.61616 0.00935 0.00000 -0.00433 -0.00460 2.61156 R18 2.02785 -0.00035 0.00000 0.00081 0.00081 2.02866 R19 2.01395 -0.00407 0.00000 -0.00327 -0.00352 2.01042 R20 2.03319 0.00024 0.00000 -0.00009 -0.00009 2.03311 R21 2.61379 -0.01334 0.00000 -0.00009 -0.00019 2.61360 R22 2.02744 -0.00031 0.00000 0.00024 0.00024 2.02769 R23 2.00542 -0.00595 0.00000 -0.00614 -0.00614 1.99928 A1 2.09864 -0.00612 0.00000 -0.00544 -0.00540 2.09324 A2 2.14657 0.00864 0.00000 0.00676 0.00585 2.15243 A3 1.48403 0.01692 0.00000 0.03978 0.04014 1.52417 A4 2.03441 -0.00322 0.00000 -0.00534 -0.00562 2.02880 A5 1.92688 -0.01084 0.00000 -0.03128 -0.03151 1.89537 A6 1.59315 -0.00537 0.00000 -0.02073 -0.02076 1.57239 A7 1.95966 -0.00356 0.00000 0.02575 0.02574 1.98540 A8 2.07576 0.00356 0.00000 0.00646 0.00641 2.08216 A9 2.12361 -0.00719 0.00000 -0.01622 -0.01634 2.10726 A10 2.08244 0.00325 0.00000 0.00834 0.00815 2.09059 A11 1.60056 0.00349 0.00000 -0.00603 -0.00593 1.59463 A12 1.91170 -0.00658 0.00000 -0.00356 -0.00346 1.90824 A13 2.12984 -0.00107 0.00000 0.00356 0.00381 2.13365 A14 2.10967 -0.00434 0.00000 -0.00384 -0.00407 2.10559 A15 1.93440 -0.00944 0.00000 -0.02345 -0.02322 1.91118 A16 1.65411 -0.00458 0.00000 -0.01281 -0.01280 1.64131 A17 2.04368 0.00542 0.00000 0.00030 0.00025 2.04392 A18 1.09824 0.01286 0.00000 0.03240 0.03219 1.13043 A19 1.95156 -0.00294 0.00000 -0.00813 -0.00802 1.94355 A20 1.55620 0.00662 0.00000 0.00298 0.00299 1.55919 A21 1.49900 0.01507 0.00000 0.03040 0.03044 1.52944 A22 1.93454 -0.00968 0.00000 -0.01980 -0.01972 1.91482 A23 0.98304 -0.01016 0.00000 -0.02712 -0.02663 0.95641 A24 2.07112 0.00770 0.00000 0.01468 0.01490 2.08602 A25 1.60740 -0.00521 0.00000 -0.01276 -0.01282 1.59458 A26 1.06027 0.01222 0.00000 0.03118 0.03089 1.09117 A27 1.62780 -0.00390 0.00000 -0.00932 -0.00930 1.61850 A28 1.92238 0.00455 0.00000 0.00824 0.00827 1.93065 A29 2.10077 -0.00526 0.00000 -0.00602 -0.00609 2.09468 A30 2.14584 0.00859 0.00000 0.00993 0.00932 2.15517 A31 2.03496 -0.00419 0.00000 -0.00591 -0.00585 2.02911 A32 1.61491 0.00413 0.00000 0.00404 0.00391 1.61882 A33 1.89390 -0.00198 0.00000 -0.00846 -0.00818 1.88572 A34 2.06092 0.00349 0.00000 0.00189 0.00204 2.06296 A35 2.15991 -0.00614 0.00000 -0.00521 -0.00548 2.15442 A36 2.06204 0.00250 0.00000 0.00293 0.00294 2.06498 A37 1.92502 -0.01102 0.00000 -0.02074 -0.02086 1.90416 A38 1.58070 0.01304 0.00000 0.02965 0.02988 1.61059 A39 1.70874 -0.00731 0.00000 -0.02078 -0.02038 1.68836 A40 1.25456 0.01510 0.00000 0.04151 0.04118 1.29574 A41 1.79157 -0.00386 0.00000 0.01174 0.01161 1.80318 A42 2.10701 -0.00162 0.00000 -0.00329 -0.00333 2.10367 A43 2.10473 -0.00108 0.00000 -0.00349 -0.00380 2.10093 A44 2.06998 0.00253 0.00000 0.00501 0.00483 2.07480 A45 1.62311 0.00708 0.00000 -0.00537 -0.00544 1.61767 D1 -0.04302 -0.00618 0.00000 -0.02287 -0.02297 -0.06600 D2 -3.12784 0.00146 0.00000 0.00597 0.00585 -3.12199 D3 -3.09090 0.00324 0.00000 0.03016 0.03027 -3.06062 D4 0.10747 0.01088 0.00000 0.05900 0.05909 0.16657 D5 1.88997 -0.00960 0.00000 -0.03651 -0.03664 1.85334 D6 -1.19484 -0.00196 0.00000 -0.00767 -0.00782 -1.20266 D7 0.93747 0.00367 0.00000 0.00451 0.00511 0.94258 D8 3.08871 0.00494 0.00000 0.00893 0.00922 3.09792 D9 3.04003 0.00225 0.00000 0.01012 0.01011 3.05014 D10 -1.09192 0.00352 0.00000 0.01453 0.01422 -1.07770 D11 3.09623 -0.00253 0.00000 -0.01764 -0.01772 3.07851 D12 -0.04297 -0.00641 0.00000 -0.02619 -0.02627 -0.06924 D13 1.50650 -0.00950 0.00000 -0.03202 -0.03211 1.47439 D14 2.03354 -0.01525 0.00000 -0.04726 -0.04702 1.98652 D15 0.01162 0.00513 0.00000 0.01137 0.01130 0.02293 D16 -3.12757 0.00125 0.00000 0.00282 0.00275 -3.12482 D17 -1.57810 -0.00184 0.00000 -0.00301 -0.00309 -1.58120 D18 -1.05107 -0.00759 0.00000 -0.01825 -0.01800 -1.06906 D19 1.82007 0.00676 0.00000 0.00564 0.00563 1.82569 D20 -1.31913 0.00288 0.00000 -0.00290 -0.00292 -1.32205 D21 0.23034 -0.00021 0.00000 -0.00874 -0.00877 0.22157 D22 0.75738 -0.00596 0.00000 -0.02397 -0.02367 0.73370 D23 3.02967 0.00418 0.00000 0.01280 0.01300 3.04267 D24 0.89992 0.00080 0.00000 0.00724 0.00757 0.90749 D25 1.21904 0.00050 0.00000 0.00340 0.00321 1.22225 D26 -1.92027 -0.00319 0.00000 -0.00474 -0.00492 -1.92519 D27 -0.70269 0.01170 0.00000 0.02931 0.02887 -0.67382 D28 -1.04117 -0.00118 0.00000 0.00301 0.00253 -1.03864 D29 3.13030 -0.00014 0.00000 0.00018 0.00009 3.13040 D30 3.09490 -0.00558 0.00000 -0.00795 -0.00804 3.08686 D31 -1.07913 -0.00165 0.00000 -0.00521 -0.00530 -1.08442 D32 -1.92623 0.01025 0.00000 0.01997 0.01990 -1.90634 D33 1.18780 0.00373 0.00000 0.00315 0.00304 1.19084 D34 -1.92342 0.01237 0.00000 0.02479 0.02486 -1.89856 D35 1.19062 0.00586 0.00000 0.00797 0.00800 1.19862 D36 0.02494 0.00718 0.00000 0.01417 0.01416 0.03910 D37 3.13897 0.00066 0.00000 -0.00265 -0.00269 3.13628 D38 3.10341 -0.00986 0.00000 -0.02508 -0.02525 3.07816 D39 -0.06574 -0.01638 0.00000 -0.04190 -0.04211 -0.10785 D40 -0.04111 -0.00083 0.00000 -0.00141 -0.00128 -0.04239 D41 -0.56196 0.00450 0.00000 0.01339 0.01320 -0.54875 D42 -1.84611 -0.00890 0.00000 -0.02299 -0.02297 -1.86908 D43 1.35459 -0.00555 0.00000 0.01232 0.01226 1.36685 D44 -1.35032 0.01068 0.00000 0.01645 0.01663 -1.33369 D45 -1.87117 0.01600 0.00000 0.03126 0.03111 -1.84006 D46 3.12786 0.00261 0.00000 -0.00513 -0.00506 3.12280 D47 0.04538 0.00596 0.00000 0.03019 0.03017 0.07555 D48 1.76370 0.00418 0.00000 -0.00039 -0.00026 1.76344 D49 1.24285 0.00950 0.00000 0.01441 0.01422 1.25707 D50 -0.04131 -0.00389 0.00000 -0.02197 -0.02195 -0.06325 D51 -3.12378 -0.00054 0.00000 0.01334 0.01328 -3.11051 D52 0.75880 -0.01435 0.00000 -0.03394 -0.03353 0.72527 D53 -1.11292 -0.00222 0.00000 -0.01491 -0.01476 -1.12767 D54 2.08656 0.00120 0.00000 0.01994 0.02016 2.10672 Item Value Threshold Converged? Maximum Force 0.052019 0.000450 NO RMS Force 0.011835 0.000300 NO Maximum Displacement 0.086428 0.001800 NO RMS Displacement 0.022756 0.001200 NO Predicted change in Energy=-3.715275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004660 -0.214857 1.153747 2 6 0 0.089733 0.492901 -0.033233 3 1 0 -0.033769 0.310509 2.089097 4 1 0 0.104083 -1.274573 1.212122 5 1 0 0.054812 1.566725 -0.008912 6 6 0 0.116781 -0.161850 -1.240843 7 1 0 0.125016 0.357760 -2.167274 8 1 0 0.135993 -1.220709 -1.280854 9 6 0 -1.611829 -0.528264 -1.782955 10 6 0 -1.761576 -1.256827 -0.618208 11 1 0 -1.595027 -1.030040 -2.731840 12 1 0 -1.599126 0.535119 -1.812536 13 1 0 -1.822039 -2.328390 -0.693058 14 6 0 -1.786682 -0.684703 0.640717 15 1 0 -1.922734 -1.293700 1.513616 16 1 0 -1.757521 0.367101 0.751012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384587 0.000000 3 H 1.073484 2.133730 0.000000 4 H 1.065969 2.162193 1.816748 0.000000 5 H 2.127986 1.074667 2.446951 3.092947 0.000000 6 C 2.397799 1.373956 3.366644 2.693576 2.123551 7 H 3.372173 2.138607 4.259594 3.753034 2.474884 8 H 2.637474 2.120179 3.705404 2.493762 3.064999 9 C 3.366820 2.645679 4.264575 3.531546 3.211526 10 C 2.710187 2.613636 3.573704 2.613639 3.412177 11 H 4.280340 3.527074 5.241759 4.301350 4.108466 12 H 3.454479 2.453558 4.209933 3.914647 2.655707 13 H 3.348811 3.471301 4.231086 2.906921 4.377505 14 C 1.921681 2.315577 2.482127 2.061418 2.980276 15 H 2.237913 3.103983 2.544180 2.049207 3.796157 16 H 1.898987 2.010774 2.182887 2.524536 2.302418 6 7 8 9 10 6 C 0.000000 7 H 1.062232 0.000000 8 H 1.059789 1.810366 0.000000 9 C 1.848307 1.987302 1.945884 0.000000 10 C 2.261609 2.926726 2.010267 1.381978 0.000000 11 H 2.430456 2.281068 2.266748 1.073520 2.132279 12 H 1.938282 1.769169 2.525125 1.063870 2.159602 13 H 2.958545 3.630391 2.325156 2.114833 1.075874 14 C 2.727053 3.553327 2.770635 2.435001 1.383058 15 H 3.609397 4.524328 3.471706 3.398519 2.138224 16 H 2.785728 3.472812 3.199221 2.691448 2.124128 11 12 13 14 15 11 H 0.000000 12 H 1.815175 0.000000 13 H 2.427731 3.082630 0.000000 14 C 3.395605 2.746196 2.117053 0.000000 15 H 4.266240 3.809539 2.439290 1.073005 0.000000 16 H 3.756150 2.573927 3.058623 1.057973 1.834971 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 1.672497 -0.071516 0.269055 2 6 0 0.788352 -1.016170 -0.223893 3 1 0 2.615477 0.085828 -0.219206 4 1 0 1.531873 0.434372 1.196736 5 1 0 1.030738 -1.541172 -1.129724 6 6 0 -0.432439 -1.215019 0.374339 7 1 0 -1.151420 -1.892411 -0.016230 8 1 0 -0.691596 -0.693057 1.259520 9 6 0 -1.648042 0.013574 -0.280723 10 6 0 -0.812679 1.007061 0.193635 11 1 0 -2.606190 -0.146036 0.176357 12 1 0 -1.438682 -0.564251 -1.149116 13 1 0 -1.135835 1.579212 1.045526 14 6 0 0.437124 1.269807 -0.337219 15 1 0 1.040551 2.064795 0.056747 16 1 0 0.776211 0.746294 -1.191771 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6302905 4.0525795 2.7112612 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 241.3935459327 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.478892104 A.U. after 14 cycles Convg = 0.4610D-08 -V/T = 1.9979 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 0.014964082 -0.004985533 -0.020537194 2 6 0.080073772 0.009732564 0.000615463 3 1 -0.003556513 -0.001289114 0.000798732 4 1 0.035189843 0.001888734 0.002712353 5 1 -0.002662031 0.000128377 0.000551203 6 6 0.027673609 -0.002968362 -0.018715115 7 1 0.041195058 0.005083414 -0.005156864 8 1 0.060492797 0.000048346 -0.000931932 9 6 -0.018874538 0.009767644 0.019467768 10 6 -0.083989008 -0.012707261 0.018743231 11 1 0.003560403 0.000747197 -0.000131205 12 1 -0.052354449 0.002146981 -0.005565744 13 1 0.002922593 -0.000229830 -0.000723998 14 6 -0.024205410 -0.009310971 0.007005534 15 1 -0.018074982 0.002360379 -0.001508604 16 1 -0.062355226 -0.000412565 0.003376374 ------------------------------------------------------------------- Cartesian Forces: Max 0.083989008 RMS 0.025469011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043223410 RMS 0.009701998 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09068 0.00482 0.00584 0.00781 0.00919 Eigenvalues --- 0.01362 0.02027 0.02323 0.02451 0.02814 Eigenvalues --- 0.03297 0.03329 0.03705 0.04594 0.04866 Eigenvalues --- 0.05090 0.05664 0.06029 0.06281 0.07556 Eigenvalues --- 0.07713 0.07908 0.08891 0.09392 0.09912 Eigenvalues --- 0.11097 0.11910 0.13916 0.25820 0.27080 Eigenvalues --- 0.28919 0.31707 0.34448 0.34847 0.36097 Eigenvalues --- 0.39072 0.39397 0.39737 0.40210 0.40375 Eigenvalues --- 0.42660 0.50675 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 D11 1 0.40845 -0.31867 -0.21495 -0.19510 0.18760 R1 R21 R7 D26 A28 1 -0.17058 -0.17038 0.16929 -0.15840 0.15590 RFO step: Lambda0=1.046218313D-03 Lambda=-7.85226483D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.02232781 RMS(Int)= 0.00039196 Iteration 2 RMS(Cart)= 0.00029997 RMS(Int)= 0.00020377 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61649 -0.00676 0.00000 0.00161 0.00150 2.61799 R2 2.02859 0.00019 0.00000 0.00062 0.00062 2.02921 R3 2.01439 -0.00126 0.00000 -0.00207 -0.00213 2.01226 R4 3.63145 0.02246 0.00000 0.02034 0.02043 3.65188 R5 3.58857 0.02168 0.00000 0.06583 0.06593 3.65450 R6 2.03083 0.00023 0.00000 -0.00041 -0.00041 2.03042 R7 2.59640 0.00112 0.00000 -0.00353 -0.00346 2.59294 R8 3.79981 0.04298 0.00000 0.13543 0.13541 3.93523 R9 3.89552 0.02499 0.00000 0.08394 0.08397 3.97948 R10 2.00733 -0.00441 0.00000 0.00020 -0.00003 2.00729 R11 2.00271 -0.00309 0.00000 -0.00220 -0.00236 2.00035 R12 3.49279 0.01813 0.00000 0.06338 0.06356 3.55636 R13 3.66282 0.02981 0.00000 0.09812 0.09822 3.76104 R14 3.75546 0.03038 0.00000 0.10078 0.10095 3.85640 R15 3.67719 0.01963 0.00000 0.07237 0.07251 3.74970 R16 3.79885 0.04322 0.00000 0.13261 0.13244 3.93130 R17 2.61156 0.00664 0.00000 -0.00391 -0.00417 2.60739 R18 2.02866 -0.00018 0.00000 0.00070 0.00070 2.02936 R19 2.01042 -0.00236 0.00000 -0.00116 -0.00139 2.00903 R20 2.03311 0.00012 0.00000 -0.00023 -0.00023 2.03287 R21 2.61360 -0.00864 0.00000 0.00181 0.00173 2.61533 R22 2.02769 -0.00028 0.00000 0.00011 0.00011 2.02780 R23 1.99928 -0.00369 0.00000 -0.00304 -0.00298 1.99630 A1 2.09324 -0.00401 0.00000 -0.00304 -0.00308 2.09016 A2 2.15243 0.00512 0.00000 0.00032 -0.00065 2.15177 A3 1.52417 0.01339 0.00000 0.03715 0.03749 1.56166 A4 2.02880 -0.00221 0.00000 -0.00409 -0.00443 2.02437 A5 1.89537 -0.00872 0.00000 -0.02855 -0.02878 1.86659 A6 1.57239 -0.00455 0.00000 -0.01917 -0.01915 1.55323 A7 1.98540 -0.00125 0.00000 0.02946 0.02955 2.01495 A8 2.08216 0.00249 0.00000 0.00469 0.00460 2.08677 A9 2.10726 -0.00513 0.00000 -0.01214 -0.01223 2.09503 A10 2.09059 0.00214 0.00000 0.00529 0.00510 2.09569 A11 1.59463 0.00184 0.00000 -0.00850 -0.00833 1.58630 A12 1.90824 -0.00434 0.00000 -0.00156 -0.00152 1.90671 A13 2.13365 -0.00063 0.00000 0.00218 0.00239 2.13604 A14 2.10559 -0.00344 0.00000 -0.00458 -0.00482 2.10078 A15 1.91118 -0.00755 0.00000 -0.02247 -0.02230 1.88889 A16 1.64131 -0.00406 0.00000 -0.01374 -0.01365 1.62766 A17 2.04392 0.00404 0.00000 0.00231 0.00224 2.04616 A18 1.13043 0.01090 0.00000 0.03450 0.03427 1.16469 A19 1.94355 -0.00185 0.00000 -0.00360 -0.00352 1.94002 A20 1.55919 0.00408 0.00000 -0.00224 -0.00221 1.55698 A21 1.52944 0.01212 0.00000 0.03011 0.03020 1.55964 A22 1.91482 -0.00775 0.00000 -0.01966 -0.01964 1.89517 A23 0.95641 -0.00769 0.00000 -0.02409 -0.02366 0.93274 A24 2.08602 0.00656 0.00000 0.01586 0.01607 2.10210 A25 1.59458 -0.00453 0.00000 -0.01318 -0.01321 1.58136 A26 1.09117 0.01029 0.00000 0.03290 0.03263 1.12380 A27 1.61850 -0.00337 0.00000 -0.01020 -0.01021 1.60830 A28 1.93065 0.00430 0.00000 0.01237 0.01245 1.94310 A29 2.09468 -0.00373 0.00000 -0.00383 -0.00390 2.09078 A30 2.15517 0.00558 0.00000 0.00535 0.00466 2.15983 A31 2.02911 -0.00306 0.00000 -0.00510 -0.00511 2.02399 A32 1.61882 0.00259 0.00000 0.00155 0.00149 1.62031 A33 1.88572 -0.00133 0.00000 -0.00681 -0.00662 1.87910 A34 2.06296 0.00255 0.00000 0.00213 0.00223 2.06519 A35 2.15442 -0.00471 0.00000 -0.00579 -0.00606 2.14836 A36 2.06498 0.00195 0.00000 0.00296 0.00297 2.06795 A37 1.90416 -0.00837 0.00000 -0.01871 -0.01884 1.88532 A38 1.61059 0.01023 0.00000 0.02723 0.02747 1.63806 A39 1.68836 -0.00591 0.00000 -0.01957 -0.01913 1.66922 A40 1.29574 0.01225 0.00000 0.03976 0.03945 1.33518 A41 1.80318 -0.00203 0.00000 0.01591 0.01579 1.81897 A42 2.10367 -0.00090 0.00000 -0.00174 -0.00183 2.10185 A43 2.10093 -0.00092 0.00000 -0.00290 -0.00324 2.09769 A44 2.07480 0.00148 0.00000 0.00141 0.00115 2.07595 A45 1.61767 0.00397 0.00000 -0.01223 -0.01224 1.60543 D1 -0.06600 -0.00545 0.00000 -0.02450 -0.02459 -0.09059 D2 -3.12199 0.00126 0.00000 0.00432 0.00424 -3.11776 D3 -3.06062 0.00394 0.00000 0.03291 0.03286 -3.02776 D4 0.16657 0.01065 0.00000 0.06173 0.06169 0.22825 D5 1.85334 -0.00827 0.00000 -0.03612 -0.03622 1.81711 D6 -1.20266 -0.00156 0.00000 -0.00730 -0.00740 -1.21006 D7 0.94258 0.00271 0.00000 0.00424 0.00481 0.94739 D8 3.09792 0.00393 0.00000 0.00919 0.00945 3.10738 D9 3.05014 0.00204 0.00000 0.01035 0.01034 3.06048 D10 -1.07770 0.00326 0.00000 0.01530 0.01498 -1.06272 D11 3.07851 -0.00206 0.00000 -0.01407 -0.01415 3.06436 D12 -0.06924 -0.00616 0.00000 -0.03003 -0.03014 -0.09937 D13 1.47439 -0.00821 0.00000 -0.03196 -0.03207 1.44231 D14 1.98652 -0.01265 0.00000 -0.04595 -0.04575 1.94077 D15 0.02293 0.00466 0.00000 0.01492 0.01485 0.03778 D16 -3.12482 0.00056 0.00000 -0.00104 -0.00113 -3.12595 D17 -1.58120 -0.00149 0.00000 -0.00297 -0.00307 -1.58427 D18 -1.06906 -0.00592 0.00000 -0.01696 -0.01675 -1.08581 D19 1.82569 0.00511 0.00000 0.00583 0.00589 1.83159 D20 -1.32205 0.00102 0.00000 -0.01012 -0.01010 -1.33215 D21 0.22157 -0.00103 0.00000 -0.01206 -0.01203 0.20954 D22 0.73370 -0.00547 0.00000 -0.02604 -0.02571 0.70799 D23 3.04267 0.00344 0.00000 0.01327 0.01348 3.05615 D24 0.90749 0.00141 0.00000 0.01156 0.01187 0.91935 D25 1.22225 0.00053 0.00000 0.00421 0.00405 1.22630 D26 -1.92519 -0.00337 0.00000 -0.01094 -0.01113 -1.93633 D27 -0.67382 0.00938 0.00000 0.02779 0.02740 -0.64642 D28 -1.03864 -0.00076 0.00000 0.00431 0.00391 -1.03473 D29 3.13040 -0.00022 0.00000 -0.00012 -0.00015 3.13025 D30 3.08686 -0.00437 0.00000 -0.00726 -0.00733 3.07953 D31 -1.08442 -0.00154 0.00000 -0.00514 -0.00518 -1.08961 D32 -1.90634 0.00833 0.00000 0.02096 0.02092 -1.88542 D33 1.19084 0.00272 0.00000 0.00206 0.00199 1.19283 D34 -1.89856 0.00995 0.00000 0.02411 0.02417 -1.87439 D35 1.19862 0.00434 0.00000 0.00522 0.00525 1.20386 D36 0.03910 0.00591 0.00000 0.01548 0.01550 0.05460 D37 3.13628 0.00030 0.00000 -0.00342 -0.00343 3.13285 D38 3.07816 -0.00885 0.00000 -0.02816 -0.02823 3.04993 D39 -0.10785 -0.01446 0.00000 -0.04706 -0.04716 -0.15501 D40 -0.04239 -0.00037 0.00000 -0.00166 -0.00158 -0.04397 D41 -0.54875 0.00381 0.00000 0.01268 0.01252 -0.53623 D42 -1.86908 -0.00703 0.00000 -0.02223 -0.02223 -1.89131 D43 1.36685 -0.00288 0.00000 0.01788 0.01783 1.38468 D44 -1.33369 0.00847 0.00000 0.01624 0.01640 -1.31729 D45 -1.84006 0.01264 0.00000 0.03058 0.03050 -1.80956 D46 3.12280 0.00181 0.00000 -0.00432 -0.00426 3.11855 D47 0.07555 0.00596 0.00000 0.03579 0.03580 0.11135 D48 1.76344 0.00287 0.00000 -0.00269 -0.00258 1.76086 D49 1.25707 0.00704 0.00000 0.01165 0.01153 1.26860 D50 -0.06325 -0.00379 0.00000 -0.02326 -0.02323 -0.08648 D51 -3.11051 0.00035 0.00000 0.01685 0.01683 -3.09368 D52 0.72527 -0.01126 0.00000 -0.03226 -0.03184 0.69343 D53 -1.12767 -0.00222 0.00000 -0.01775 -0.01758 -1.14525 D54 2.10672 0.00198 0.00000 0.02187 0.02204 2.12876 Item Value Threshold Converged? Maximum Force 0.043223 0.000450 NO RMS Force 0.009702 0.000300 NO Maximum Displacement 0.087801 0.001800 NO RMS Displacement 0.022402 0.001200 NO Predicted change in Energy=-3.098981D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003272 -0.220615 1.133505 2 6 0 0.116568 0.501199 -0.043534 3 1 0 -0.045579 0.296592 2.073280 4 1 0 0.140484 -1.275178 1.187881 5 1 0 0.070404 1.574249 -0.013877 6 6 0 0.151226 -0.152476 -1.249453 7 1 0 0.168054 0.365098 -2.176887 8 1 0 0.182455 -1.209984 -1.284189 9 6 0 -1.618770 -0.530567 -1.765079 10 6 0 -1.783757 -1.261535 -0.606530 11 1 0 -1.598970 -1.032360 -2.714317 12 1 0 -1.634618 0.531859 -1.800426 13 1 0 -1.838189 -2.333215 -0.682531 14 6 0 -1.809316 -0.686947 0.652272 15 1 0 -1.961381 -1.294169 1.523837 16 1 0 -1.801109 0.364249 0.756643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385379 0.000000 3 H 1.073809 2.132852 0.000000 4 H 1.064841 2.161590 1.813563 0.000000 5 H 2.131321 1.074452 2.449915 3.093278 0.000000 6 C 2.388519 1.372127 3.358713 2.683500 2.124797 7 H 3.365845 2.138310 4.256084 3.743385 2.479959 8 H 2.618435 2.114642 3.687054 2.473286 3.062385 9 C 3.335997 2.653235 4.229908 3.517015 3.217184 10 C 2.702722 2.652439 3.553928 2.631122 3.439596 11 H 4.246392 3.525330 5.205788 4.279231 4.107749 12 H 3.443378 2.480778 4.193566 3.917442 2.680566 13 H 3.339468 3.501899 4.209968 2.921136 4.399785 14 C 1.932492 2.367460 2.469288 2.105852 3.014981 15 H 2.272606 3.161941 2.550040 2.128630 3.836735 16 H 1.933877 2.082432 2.195449 2.577493 2.358042 6 7 8 9 10 6 C 0.000000 7 H 1.062215 0.000000 8 H 1.058539 1.810525 0.000000 9 C 1.881942 2.040721 1.984256 0.000000 10 C 2.321103 2.986892 2.080353 1.379771 0.000000 11 H 2.446059 2.316051 2.291351 1.073891 2.128247 12 H 1.990257 1.849096 2.569488 1.063133 2.159604 13 H 3.005793 3.679538 2.388858 2.114141 1.075750 14 C 2.783153 3.608453 2.826765 2.429886 1.383975 15 H 3.668475 4.580723 3.533855 3.393735 2.138008 16 H 2.846583 3.533158 3.252342 2.681982 2.121724 11 12 13 14 15 11 H 0.000000 12 H 1.811974 0.000000 13 H 2.424377 3.082171 0.000000 14 C 3.390794 2.744401 2.119607 0.000000 15 H 4.261671 3.806820 2.441896 1.073064 0.000000 16 H 3.746858 2.567959 3.057599 1.056397 1.834291 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 1.653689 -0.045181 0.269301 2 6 0 0.811816 -1.023086 -0.234908 3 1 0 2.590126 0.154347 -0.216848 4 1 0 1.516696 0.409221 1.222526 5 1 0 1.063566 -1.515978 -1.155845 6 6 0 -0.398513 -1.263504 0.365123 7 1 0 -1.101793 -1.954888 -0.029447 8 1 0 -0.657109 -0.769724 1.265019 9 6 0 -1.636434 -0.001487 -0.280298 10 6 0 -0.833347 1.010775 0.203589 11 1 0 -2.589179 -0.191639 0.177263 12 1 0 -1.433219 -0.540693 -1.173724 13 1 0 -1.165468 1.556196 1.069297 14 6 0 0.409774 1.308166 -0.327065 15 1 0 0.989998 2.119136 0.069337 16 1 0 0.744475 0.819918 -1.202030 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4199685 4.0876796 2.6833558 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 240.1484182638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.510133540 A.U. after 14 cycles Convg = 0.3729D-08 -V/T = 1.9985 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 0.007400640 -0.004321492 -0.016088098 2 6 0.068560642 0.005097054 0.000046092 3 1 -0.002479524 -0.001466475 0.000907671 4 1 0.031064382 0.000934142 0.002041410 5 1 -0.002442318 0.000019599 0.000473559 6 6 0.018335693 -0.000582990 -0.015336578 7 1 0.034771855 0.004826029 -0.005333406 8 1 0.052987598 -0.001578671 -0.001392218 9 6 -0.014839347 0.005813388 0.016839013 10 6 -0.072174306 -0.008460601 0.012924694 11 1 0.003069892 0.000773925 -0.000261400 12 1 -0.044360961 0.001848033 -0.003981788 13 1 0.002854935 -0.000151349 -0.000522508 14 6 -0.011874949 -0.007605112 0.007649223 15 1 -0.015283910 0.002629204 -0.001082965 16 1 -0.055590322 0.002225315 0.003117300 ------------------------------------------------------------------- Cartesian Forces: Max 0.072174306 RMS 0.021546394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035717363 RMS 0.007942830 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09043 0.00491 0.00636 0.00785 0.00920 Eigenvalues --- 0.01361 0.02034 0.02328 0.02447 0.02787 Eigenvalues --- 0.03289 0.03317 0.03698 0.04542 0.04847 Eigenvalues --- 0.05036 0.05551 0.05700 0.06258 0.07519 Eigenvalues --- 0.07699 0.07864 0.08845 0.09311 0.09872 Eigenvalues --- 0.11046 0.11832 0.13717 0.25789 0.27031 Eigenvalues --- 0.28828 0.31677 0.34374 0.34745 0.36039 Eigenvalues --- 0.39071 0.39390 0.39734 0.40205 0.40371 Eigenvalues --- 0.42529 0.50669 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 D11 1 0.40990 -0.31728 -0.21386 -0.19280 0.18718 R1 R21 R7 D26 A28 1 -0.17252 -0.16892 0.16805 -0.16014 0.15590 RFO step: Lambda0=5.069586348D-04 Lambda=-6.44488088D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.02202432 RMS(Int)= 0.00038344 Iteration 2 RMS(Cart)= 0.00028169 RMS(Int)= 0.00020257 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61799 -0.00413 0.00000 0.00212 0.00199 2.61998 R2 2.02921 0.00020 0.00000 0.00053 0.00053 2.02973 R3 2.01226 -0.00061 0.00000 -0.00063 -0.00069 2.01157 R4 3.65188 0.01666 0.00000 0.01724 0.01723 3.66911 R5 3.65450 0.01832 0.00000 0.07132 0.07144 3.72594 R6 2.03042 0.00014 0.00000 -0.00021 -0.00021 2.03021 R7 2.59294 0.00116 0.00000 -0.00128 -0.00122 2.59172 R8 3.93523 0.03549 0.00000 0.13557 0.13554 4.07076 R9 3.97948 0.02107 0.00000 0.08437 0.08446 4.06394 R10 2.00729 -0.00265 0.00000 0.00153 0.00135 2.00864 R11 2.00035 -0.00178 0.00000 -0.00038 -0.00051 1.99984 R12 3.55636 0.01469 0.00000 0.05467 0.05479 3.61114 R13 3.76104 0.02495 0.00000 0.09762 0.09776 3.85881 R14 3.85640 0.02552 0.00000 0.10060 0.10071 3.95712 R15 3.74970 0.01677 0.00000 0.07292 0.07307 3.82277 R16 3.93130 0.03572 0.00000 0.13465 0.13450 4.06579 R17 2.60739 0.00458 0.00000 -0.00275 -0.00301 2.60438 R18 2.02936 -0.00007 0.00000 0.00056 0.00056 2.02992 R19 2.00903 -0.00127 0.00000 0.00031 0.00010 2.00913 R20 2.03287 0.00004 0.00000 -0.00034 -0.00034 2.03253 R21 2.61533 -0.00539 0.00000 0.00235 0.00229 2.61762 R22 2.02780 -0.00020 0.00000 0.00008 0.00008 2.02787 R23 1.99630 -0.00213 0.00000 -0.00071 -0.00061 1.99569 A1 2.09016 -0.00253 0.00000 -0.00151 -0.00162 2.08854 A2 2.15177 0.00256 0.00000 -0.00524 -0.00621 2.14556 A3 1.56166 0.01053 0.00000 0.03427 0.03457 1.59623 A4 2.02437 -0.00151 0.00000 -0.00325 -0.00365 2.02072 A5 1.86659 -0.00690 0.00000 -0.02483 -0.02504 1.84155 A6 1.55323 -0.00374 0.00000 -0.01652 -0.01645 1.53678 A7 2.01495 0.00049 0.00000 0.03153 0.03169 2.04664 A8 2.08677 0.00168 0.00000 0.00298 0.00286 2.08963 A9 2.09503 -0.00355 0.00000 -0.00817 -0.00824 2.08679 A10 2.09569 0.00128 0.00000 0.00233 0.00215 2.09784 A11 1.58630 0.00073 0.00000 -0.00995 -0.00974 1.57657 A12 1.90671 -0.00274 0.00000 -0.00058 -0.00059 1.90613 A13 2.13604 -0.00036 0.00000 0.00034 0.00047 2.13651 A14 2.10078 -0.00266 0.00000 -0.00479 -0.00506 2.09572 A15 1.88889 -0.00601 0.00000 -0.02125 -0.02115 1.86774 A16 1.62766 -0.00349 0.00000 -0.01411 -0.01393 1.61373 A17 2.04616 0.00294 0.00000 0.00399 0.00386 2.05002 A18 1.16469 0.00919 0.00000 0.03693 0.03668 1.20137 A19 1.94002 -0.00100 0.00000 0.00152 0.00156 1.94158 A20 1.55698 0.00216 0.00000 -0.00793 -0.00788 1.54910 A21 1.55964 0.00964 0.00000 0.02985 0.02999 1.58962 A22 1.89517 -0.00618 0.00000 -0.01965 -0.01970 1.87547 A23 0.93274 -0.00587 0.00000 -0.02166 -0.02130 0.91144 A24 2.10210 0.00542 0.00000 0.01678 0.01698 2.11908 A25 1.58136 -0.00383 0.00000 -0.01333 -0.01335 1.56802 A26 1.12380 0.00867 0.00000 0.03521 0.03497 1.15877 A27 1.60830 -0.00290 0.00000 -0.01134 -0.01136 1.59694 A28 1.94310 0.00399 0.00000 0.01699 0.01713 1.96024 A29 2.09078 -0.00252 0.00000 -0.00200 -0.00208 2.08870 A30 2.15983 0.00326 0.00000 0.00084 0.00008 2.15991 A31 2.02399 -0.00221 0.00000 -0.00450 -0.00459 2.01940 A32 1.62031 0.00150 0.00000 -0.00089 -0.00089 1.61942 A33 1.87910 -0.00091 0.00000 -0.00526 -0.00516 1.87395 A34 2.06519 0.00184 0.00000 0.00241 0.00248 2.06767 A35 2.14836 -0.00356 0.00000 -0.00655 -0.00683 2.14153 A36 2.06795 0.00146 0.00000 0.00300 0.00300 2.07096 A37 1.88532 -0.00629 0.00000 -0.01673 -0.01687 1.86845 A38 1.63806 0.00795 0.00000 0.02477 0.02499 1.66305 A39 1.66922 -0.00468 0.00000 -0.01775 -0.01731 1.65191 A40 1.33518 0.00982 0.00000 0.03736 0.03708 1.37226 A41 1.81897 -0.00052 0.00000 0.02005 0.01995 1.83892 A42 2.10185 -0.00041 0.00000 -0.00046 -0.00059 2.10125 A43 2.09769 -0.00081 0.00000 -0.00250 -0.00289 2.09479 A44 2.07595 0.00067 0.00000 -0.00216 -0.00249 2.07346 A45 1.60543 0.00164 0.00000 -0.01856 -0.01853 1.58691 D1 -0.09059 -0.00487 0.00000 -0.02614 -0.02620 -0.11679 D2 -3.11776 0.00095 0.00000 0.00225 0.00222 -3.11553 D3 -3.02776 0.00420 0.00000 0.03406 0.03388 -2.99388 D4 0.22825 0.01002 0.00000 0.06245 0.06231 0.29056 D5 1.81711 -0.00706 0.00000 -0.03476 -0.03485 1.78227 D6 -1.21006 -0.00124 0.00000 -0.00637 -0.00642 -1.21648 D7 0.94739 0.00197 0.00000 0.00390 0.00443 0.95182 D8 3.10738 0.00311 0.00000 0.00920 0.00943 3.11681 D9 3.06048 0.00178 0.00000 0.01001 0.01000 3.07048 D10 -1.06272 0.00292 0.00000 0.01531 0.01500 -1.04772 D11 3.06436 -0.00161 0.00000 -0.00919 -0.00927 3.05509 D12 -0.09937 -0.00588 0.00000 -0.03463 -0.03475 -0.13413 D13 1.44231 -0.00702 0.00000 -0.03132 -0.03144 1.41087 D14 1.94077 -0.01045 0.00000 -0.04420 -0.04406 1.89671 D15 0.03778 0.00422 0.00000 0.01930 0.01924 0.05702 D16 -3.12595 -0.00005 0.00000 -0.00614 -0.00624 -3.13219 D17 -1.58427 -0.00119 0.00000 -0.00282 -0.00292 -1.58719 D18 -1.08581 -0.00462 0.00000 -0.01570 -0.01554 -1.10135 D19 1.83159 0.00391 0.00000 0.00756 0.00768 1.83926 D20 -1.33215 -0.00036 0.00000 -0.01788 -0.01780 -1.34995 D21 0.20954 -0.00150 0.00000 -0.01457 -0.01449 0.19505 D22 0.70799 -0.00493 0.00000 -0.02745 -0.02710 0.68089 D23 3.05615 0.00289 0.00000 0.01393 0.01414 3.07029 D24 0.91935 0.00185 0.00000 0.01575 0.01603 0.93539 D25 1.22630 0.00057 0.00000 0.00569 0.00555 1.23185 D26 -1.93633 -0.00352 0.00000 -0.01850 -0.01873 -1.95505 D27 -0.64642 0.00740 0.00000 0.02574 0.02539 -0.62103 D28 -1.03473 -0.00039 0.00000 0.00536 0.00503 -1.02970 D29 3.13025 -0.00023 0.00000 -0.00027 -0.00024 3.13001 D30 3.07953 -0.00330 0.00000 -0.00631 -0.00639 3.07314 D31 -1.08961 -0.00135 0.00000 -0.00475 -0.00478 -1.09439 D32 -1.88542 0.00675 0.00000 0.02253 0.02252 -1.86290 D33 1.19283 0.00192 0.00000 0.00116 0.00113 1.19396 D34 -1.87439 0.00793 0.00000 0.02406 0.02410 -1.85029 D35 1.20386 0.00310 0.00000 0.00270 0.00271 1.20657 D36 0.05460 0.00486 0.00000 0.01729 0.01733 0.07193 D37 3.13285 0.00002 0.00000 -0.00407 -0.00406 3.12879 D38 3.04993 -0.00773 0.00000 -0.03097 -0.03094 3.01899 D39 -0.15501 -0.01257 0.00000 -0.05234 -0.05233 -0.20734 D40 -0.04397 -0.00014 0.00000 -0.00205 -0.00201 -0.04598 D41 -0.53623 0.00312 0.00000 0.01168 0.01156 -0.52467 D42 -1.89131 -0.00557 0.00000 -0.02138 -0.02141 -1.91272 D43 1.38468 -0.00083 0.00000 0.02331 0.02326 1.40794 D44 -1.31729 0.00662 0.00000 0.01631 0.01644 -1.30086 D45 -1.80956 0.00988 0.00000 0.03004 0.03001 -1.77954 D46 3.11855 0.00120 0.00000 -0.00302 -0.00296 3.11559 D47 0.11135 0.00593 0.00000 0.04167 0.04171 0.15306 D48 1.76086 0.00179 0.00000 -0.00511 -0.00502 1.75585 D49 1.26860 0.00505 0.00000 0.00862 0.00856 1.27716 D50 -0.08648 -0.00364 0.00000 -0.02444 -0.02441 -0.11089 D51 -3.09368 0.00110 0.00000 0.02025 0.02026 -3.07342 D52 0.69343 -0.00875 0.00000 -0.03020 -0.02975 0.66368 D53 -1.14525 -0.00229 0.00000 -0.02077 -0.02056 -1.16581 D54 2.12876 0.00246 0.00000 0.02313 0.02325 2.15201 Item Value Threshold Converged? Maximum Force 0.035717 0.000450 NO RMS Force 0.007943 0.000300 NO Maximum Displacement 0.089253 0.001800 NO RMS Displacement 0.022084 0.001200 NO Predicted change in Energy=-2.587595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000607 -0.226694 1.115069 2 6 0 0.141391 0.506212 -0.053357 3 1 0 -0.055976 0.283078 2.058784 4 1 0 0.176610 -1.275321 1.165177 5 1 0 0.084756 1.578528 -0.019687 6 6 0 0.182506 -0.144861 -1.259745 7 1 0 0.211644 0.374436 -2.186728 8 1 0 0.229686 -1.201625 -1.290740 9 6 0 -1.623930 -0.532648 -1.747679 10 6 0 -1.805246 -1.266139 -0.595074 11 1 0 -1.600750 -1.032686 -2.698104 12 1 0 -1.671921 0.528756 -1.786120 13 1 0 -1.852689 -2.337935 -0.671564 14 6 0 -1.830505 -0.688218 0.663537 15 1 0 -1.998050 -1.291805 1.534838 16 1 0 -1.847358 0.363124 0.761990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386431 0.000000 3 H 1.074089 2.133045 0.000000 4 H 1.064475 2.158687 1.811419 0.000000 5 H 2.133912 1.074338 2.453169 3.091407 0.000000 6 C 2.383175 1.371480 3.354495 2.675485 2.125410 7 H 3.362701 2.138591 4.254919 3.736067 2.482339 8 H 2.605933 2.110835 3.674950 2.457596 3.060366 9 C 3.305761 2.658255 4.196790 3.504032 3.219105 10 C 2.695578 2.687766 3.535956 2.650721 3.463425 11 H 4.213580 3.521072 5.171609 4.259439 4.102839 12 H 3.432922 2.508202 4.177908 3.921978 2.703372 13 H 3.329279 3.528131 4.189592 2.936123 4.417841 14 C 1.941612 2.414328 2.457454 2.150545 3.045187 15 H 2.303323 3.214411 2.554687 2.205916 3.872137 16 H 1.971680 2.154156 2.212945 2.635053 2.412736 6 7 8 9 10 6 C 0.000000 7 H 1.062928 0.000000 8 H 1.058271 1.813033 0.000000 9 C 1.910935 2.094015 2.022923 0.000000 10 C 2.377017 3.048392 2.151525 1.378181 0.000000 11 H 2.457054 2.350803 2.315104 1.074189 2.125806 12 H 2.041992 1.931869 2.618345 1.063184 2.158243 13 H 3.049188 3.730167 2.451706 2.114099 1.075568 14 C 2.836629 3.663826 2.885685 2.425045 1.385184 15 H 3.725587 4.637797 3.599282 3.389868 2.138775 16 H 2.909606 3.596464 3.313043 2.674092 2.120824 11 12 13 14 15 11 H 0.000000 12 H 1.809663 0.000000 13 H 2.423636 3.081043 0.000000 14 C 3.387046 2.739890 2.122393 0.000000 15 H 4.259435 3.801258 2.446166 1.073104 0.000000 16 H 3.739165 2.559507 3.057912 1.056076 1.832701 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 1.635717 -0.015201 0.269310 2 6 0 0.836851 -1.025225 -0.244358 3 1 0 2.564858 0.224933 -0.213079 4 1 0 1.503884 0.386618 1.246177 5 1 0 1.096950 -1.486926 -1.178908 6 6 0 -0.363536 -1.309483 0.354996 7 1 0 -1.045795 -2.019870 -0.044615 8 1 0 -0.621468 -0.847086 1.271292 9 6 0 -1.624193 -0.021055 -0.279331 10 6 0 -0.855988 1.011648 0.213384 11 1 0 -2.570609 -0.244459 0.177034 12 1 0 -1.426693 -0.517868 -1.198315 13 1 0 -1.196275 1.529568 1.092480 14 6 0 0.379613 1.344295 -0.317061 15 1 0 0.936247 2.171198 0.080360 16 1 0 0.708120 0.894013 -1.214070 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2370117 4.1188754 2.6568418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.9897981586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.536213202 A.U. after 13 cycles Convg = 0.7651D-08 -V/T = 1.9989 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 0.001877037 -0.004103733 -0.012606722 2 6 0.058317404 0.001907785 -0.000515481 3 1 -0.001530288 -0.001491902 0.000929556 4 1 0.026801157 0.000366538 0.001675389 5 1 -0.002197630 -0.000040160 0.000414749 6 6 0.010705901 0.001055542 -0.012254195 7 1 0.029253723 0.004240220 -0.004995186 8 1 0.046228552 -0.002439317 -0.001887265 9 6 -0.011605365 0.003271132 0.014366735 10 6 -0.061662860 -0.005225429 0.008653017 11 1 0.002595144 0.000740363 -0.000318469 12 1 -0.037186056 0.001380697 -0.002800054 13 1 0.002820205 -0.000115611 -0.000293443 14 6 -0.002320519 -0.005791716 0.007704130 15 1 -0.012821734 0.002614627 -0.000782027 16 1 -0.049274669 0.003630964 0.002709268 ------------------------------------------------------------------- Cartesian Forces: Max 0.061662860 RMS 0.018263067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029324771 RMS 0.006484353 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09021 0.00494 0.00698 0.00795 0.00921 Eigenvalues --- 0.01359 0.02038 0.02337 0.02443 0.02744 Eigenvalues --- 0.03272 0.03304 0.03690 0.04416 0.04813 Eigenvalues --- 0.04933 0.05323 0.05648 0.06241 0.07470 Eigenvalues --- 0.07679 0.07831 0.08798 0.09212 0.09821 Eigenvalues --- 0.10994 0.11749 0.13544 0.25754 0.26975 Eigenvalues --- 0.28711 0.31639 0.34277 0.34625 0.35966 Eigenvalues --- 0.39070 0.39382 0.39730 0.40199 0.40366 Eigenvalues --- 0.42391 0.50663 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 D11 1 0.40991 -0.31811 -0.21295 -0.19129 0.18647 R1 R21 R7 D26 R17 1 -0.17438 -0.16735 0.16667 -0.16278 0.15589 RFO step: Lambda0=1.575349452D-04 Lambda=-5.25921787D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.02173346 RMS(Int)= 0.00037890 Iteration 2 RMS(Cart)= 0.00026802 RMS(Int)= 0.00020407 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61998 -0.00221 0.00000 0.00193 0.00177 2.62175 R2 2.02973 0.00019 0.00000 0.00050 0.00050 2.03023 R3 2.01157 -0.00017 0.00000 0.00067 0.00061 2.01218 R4 3.66911 0.01187 0.00000 0.01533 0.01528 3.68440 R5 3.72594 0.01541 0.00000 0.07710 0.07722 3.80315 R6 2.03021 0.00009 0.00000 -0.00003 -0.00003 2.03017 R7 2.59172 0.00089 0.00000 0.00083 0.00086 2.59258 R8 4.07076 0.02910 0.00000 0.13559 0.13554 4.20630 R9 4.06394 0.01748 0.00000 0.08283 0.08293 4.14688 R10 2.00864 -0.00155 0.00000 0.00228 0.00214 2.01079 R11 1.99984 -0.00090 0.00000 0.00084 0.00076 2.00060 R12 3.61114 0.01172 0.00000 0.04462 0.04468 3.65583 R13 3.85881 0.02070 0.00000 0.09664 0.09682 3.95563 R14 3.95712 0.02115 0.00000 0.09923 0.09928 4.05640 R15 3.82277 0.01427 0.00000 0.07347 0.07364 3.89641 R16 4.06579 0.02932 0.00000 0.13703 0.13689 4.20269 R17 2.60438 0.00304 0.00000 -0.00113 -0.00138 2.60300 R18 2.02992 -0.00001 0.00000 0.00044 0.00044 2.03037 R19 2.00913 -0.00061 0.00000 0.00134 0.00115 2.01028 R20 2.03253 0.00001 0.00000 -0.00040 -0.00040 2.03213 R21 2.61762 -0.00314 0.00000 0.00205 0.00201 2.61963 R22 2.02787 -0.00010 0.00000 0.00012 0.00012 2.02800 R23 1.99569 -0.00109 0.00000 0.00107 0.00122 1.99691 A1 2.08854 -0.00156 0.00000 -0.00083 -0.00100 2.08754 A2 2.14556 0.00084 0.00000 -0.00930 -0.01022 2.13535 A3 1.59623 0.00821 0.00000 0.03127 0.03152 1.62775 A4 2.02072 -0.00109 0.00000 -0.00305 -0.00349 2.01723 A5 1.84155 -0.00535 0.00000 -0.02058 -0.02076 1.82079 A6 1.53678 -0.00296 0.00000 -0.01324 -0.01312 1.52366 A7 2.04664 0.00165 0.00000 0.03154 0.03172 2.07836 A8 2.08963 0.00108 0.00000 0.00138 0.00125 2.09088 A9 2.08679 -0.00239 0.00000 -0.00459 -0.00465 2.08214 A10 2.09784 0.00068 0.00000 -0.00027 -0.00043 2.09741 A11 1.57657 0.00003 0.00000 -0.01047 -0.01023 1.56633 A12 1.90613 -0.00165 0.00000 -0.00059 -0.00063 1.90550 A13 2.13651 -0.00017 0.00000 -0.00161 -0.00161 2.13490 A14 2.09572 -0.00198 0.00000 -0.00448 -0.00480 2.09092 A15 1.86774 -0.00472 0.00000 -0.01969 -0.01966 1.84807 A16 1.61373 -0.00288 0.00000 -0.01375 -0.01349 1.60024 A17 2.05002 0.00198 0.00000 0.00465 0.00440 2.05442 A18 1.20137 0.00771 0.00000 0.03956 0.03930 1.24067 A19 1.94158 -0.00036 0.00000 0.00714 0.00715 1.94874 A20 1.54910 0.00075 0.00000 -0.01405 -0.01397 1.53514 A21 1.58962 0.00758 0.00000 0.02959 0.02978 1.61940 A22 1.87547 -0.00489 0.00000 -0.01962 -0.01973 1.85574 A23 0.91144 -0.00454 0.00000 -0.01985 -0.01955 0.89190 A24 2.11908 0.00435 0.00000 0.01745 0.01763 2.13671 A25 1.56802 -0.00315 0.00000 -0.01326 -0.01323 1.55479 A26 1.15877 0.00731 0.00000 0.03799 0.03779 1.19656 A27 1.59694 -0.00247 0.00000 -0.01260 -0.01262 1.58432 A28 1.96024 0.00365 0.00000 0.02190 0.02209 1.98233 A29 2.08870 -0.00162 0.00000 -0.00073 -0.00083 2.08786 A30 2.15991 0.00155 0.00000 -0.00339 -0.00422 2.15570 A31 2.01940 -0.00157 0.00000 -0.00415 -0.00435 2.01505 A32 1.61942 0.00076 0.00000 -0.00332 -0.00324 1.61618 A33 1.87395 -0.00065 0.00000 -0.00385 -0.00384 1.87010 A34 2.06767 0.00130 0.00000 0.00263 0.00266 2.07033 A35 2.14153 -0.00265 0.00000 -0.00731 -0.00760 2.13394 A36 2.07096 0.00104 0.00000 0.00294 0.00294 2.07389 A37 1.86845 -0.00469 0.00000 -0.01490 -0.01501 1.85344 A38 1.66305 0.00612 0.00000 0.02242 0.02262 1.68567 A39 1.65191 -0.00361 0.00000 -0.01542 -0.01502 1.63689 A40 1.37226 0.00774 0.00000 0.03433 0.03409 1.40635 A41 1.83892 0.00064 0.00000 0.02394 0.02388 1.86280 A42 2.10125 -0.00011 0.00000 0.00043 0.00026 2.10152 A43 2.09479 -0.00077 0.00000 -0.00246 -0.00291 2.09188 A44 2.07346 0.00010 0.00000 -0.00539 -0.00578 2.06768 A45 1.58691 0.00001 0.00000 -0.02407 -0.02400 1.56290 D1 -0.11679 -0.00436 0.00000 -0.02734 -0.02737 -0.14416 D2 -3.11553 0.00063 0.00000 0.00036 0.00039 -3.11514 D3 -2.99388 0.00409 0.00000 0.03334 0.03309 -2.96079 D4 0.29056 0.00908 0.00000 0.06104 0.06084 0.35141 D5 1.78227 -0.00596 0.00000 -0.03256 -0.03263 1.74964 D6 -1.21648 -0.00098 0.00000 -0.00486 -0.00487 -1.22135 D7 0.95182 0.00141 0.00000 0.00337 0.00385 0.95567 D8 3.11681 0.00244 0.00000 0.00879 0.00897 3.12578 D9 3.07048 0.00149 0.00000 0.00905 0.00904 3.07952 D10 -1.04772 0.00252 0.00000 0.01447 0.01416 -1.03356 D11 3.05509 -0.00117 0.00000 -0.00327 -0.00335 3.05174 D12 -0.13413 -0.00555 0.00000 -0.04001 -0.04012 -0.17425 D13 1.41087 -0.00591 0.00000 -0.03022 -0.03034 1.38054 D14 1.89671 -0.00857 0.00000 -0.04211 -0.04201 1.85470 D15 0.05702 0.00381 0.00000 0.02443 0.02437 0.08140 D16 -3.13219 -0.00058 0.00000 -0.01232 -0.01240 3.13860 D17 -1.58719 -0.00094 0.00000 -0.00252 -0.00261 -1.58980 D18 -1.10135 -0.00360 0.00000 -0.01441 -0.01429 -1.11564 D19 1.83926 0.00306 0.00000 0.01080 0.01095 1.85021 D20 -1.34995 -0.00132 0.00000 -0.02595 -0.02582 -1.37577 D21 0.19505 -0.00168 0.00000 -0.01615 -0.01604 0.17901 D22 0.68089 -0.00434 0.00000 -0.02805 -0.02771 0.65318 D23 3.07029 0.00249 0.00000 0.01468 0.01488 3.08517 D24 0.93539 0.00212 0.00000 0.01946 0.01970 0.95508 D25 1.23185 0.00063 0.00000 0.00798 0.00784 1.23968 D26 -1.95505 -0.00359 0.00000 -0.02714 -0.02740 -1.98246 D27 -0.62103 0.00573 0.00000 0.02317 0.02287 -0.59816 D28 -1.02970 -0.00011 0.00000 0.00607 0.00579 -1.02391 D29 3.13001 -0.00020 0.00000 -0.00019 -0.00008 3.12993 D30 3.07314 -0.00238 0.00000 -0.00525 -0.00534 3.06780 D31 -1.09439 -0.00112 0.00000 -0.00434 -0.00439 -1.09878 D32 -1.86290 0.00545 0.00000 0.02456 0.02459 -1.83831 D33 1.19396 0.00128 0.00000 0.00045 0.00045 1.19441 D34 -1.85029 0.00629 0.00000 0.02476 0.02477 -1.82552 D35 1.20657 0.00212 0.00000 0.00065 0.00063 1.20720 D36 0.07193 0.00399 0.00000 0.01959 0.01964 0.09158 D37 3.12879 -0.00018 0.00000 -0.00452 -0.00450 3.12430 D38 3.01899 -0.00658 0.00000 -0.03329 -0.03316 2.98583 D39 -0.20734 -0.01075 0.00000 -0.05740 -0.05730 -0.26464 D40 -0.04598 -0.00006 0.00000 -0.00234 -0.00235 -0.04833 D41 -0.52467 0.00247 0.00000 0.01050 0.01040 -0.51427 D42 -1.91272 -0.00441 0.00000 -0.02033 -0.02038 -1.93310 D43 1.40794 0.00066 0.00000 0.02834 0.02830 1.43624 D44 -1.30086 0.00510 0.00000 0.01664 0.01674 -1.28412 D45 -1.77954 0.00762 0.00000 0.02949 0.02949 -1.75005 D46 3.11559 0.00075 0.00000 -0.00135 -0.00129 3.11430 D47 0.15306 0.00582 0.00000 0.04733 0.04739 0.20045 D48 1.75585 0.00093 0.00000 -0.00753 -0.00746 1.74839 D49 1.27716 0.00345 0.00000 0.00532 0.00529 1.28245 D50 -0.11089 -0.00342 0.00000 -0.02552 -0.02548 -0.13638 D51 -3.07342 0.00165 0.00000 0.02316 0.02319 -3.05023 D52 0.66368 -0.00669 0.00000 -0.02759 -0.02715 0.63653 D53 -1.16581 -0.00233 0.00000 -0.02352 -0.02327 -1.18908 D54 2.15201 0.00268 0.00000 0.02379 0.02386 2.17587 Item Value Threshold Converged? Maximum Force 0.029325 0.000450 NO RMS Force 0.006484 0.000300 NO Maximum Displacement 0.092474 0.001800 NO RMS Displacement 0.021781 0.001200 NO Predicted change in Energy=-2.151128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002781 -0.232929 1.098295 2 6 0 0.164175 0.508091 -0.062655 3 1 0 -0.063901 0.270746 2.045295 4 1 0 0.211266 -1.274957 1.144778 5 1 0 0.098190 1.579760 -0.026117 6 6 0 0.210030 -0.139124 -1.271462 7 1 0 0.255759 0.385297 -2.196190 8 1 0 0.277778 -1.195224 -1.300588 9 6 0 -1.627276 -0.534061 -1.730738 10 6 0 -1.826159 -1.270476 -0.583781 11 1 0 -1.600445 -1.030956 -2.682978 12 1 0 -1.711132 0.525688 -1.770227 13 1 0 -1.865418 -2.342394 -0.660192 14 6 0 -1.850414 -0.688757 0.674272 15 1 0 -2.032606 -1.287411 1.546117 16 1 0 -1.896293 0.362909 0.766766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387368 0.000000 3 H 1.074353 2.133496 0.000000 4 H 1.064799 2.153920 1.809930 0.000000 5 H 2.135495 1.074320 2.455715 3.087586 0.000000 6 C 2.381142 1.371935 3.353194 2.669894 2.125548 7 H 3.361946 2.139027 4.255056 3.731017 2.482093 8 H 2.599878 2.108712 3.668889 2.447570 3.058932 9 C 3.276140 2.660428 4.165367 3.492528 3.217328 10 C 2.688976 2.719614 3.520364 2.671898 3.483956 11 H 4.181795 3.514064 5.139258 4.241881 4.093911 12 H 3.423797 2.536314 4.163721 3.928764 2.725185 13 H 3.318363 3.549868 4.170567 2.951263 4.431828 14 C 1.949698 2.456435 2.447852 2.194432 3.071444 15 H 2.330808 3.261567 2.559850 2.279515 3.902932 16 H 2.012541 2.225881 2.236245 2.695793 2.467256 6 7 8 9 10 6 C 0.000000 7 H 1.064063 0.000000 8 H 1.058671 1.816764 0.000000 9 C 1.934580 2.146552 2.061891 0.000000 10 C 2.428770 3.110599 2.223966 1.377451 0.000000 11 H 2.462836 2.385001 2.337886 1.074424 2.124840 12 H 2.093227 2.017378 2.671677 1.063794 2.155710 13 H 3.087966 3.781399 2.513841 2.114911 1.075355 14 C 2.886764 3.718751 2.947166 2.420288 1.386248 15 H 3.779779 4.694616 3.667438 3.386680 2.139947 16 H 2.973719 3.662094 3.380579 2.667292 2.120575 11 12 13 14 15 11 H 0.000000 12 H 1.807901 0.000000 13 H 2.425231 3.079265 0.000000 14 C 3.383891 2.733103 2.124979 0.000000 15 H 4.258847 3.793258 2.451273 1.073170 0.000000 16 H 3.732441 2.548944 3.058729 1.056721 1.830170 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 1.618529 0.019697 0.269018 2 6 0 0.864433 -1.021615 -0.252326 3 1 0 2.539431 0.299094 -0.208592 4 1 0 1.493533 0.369669 1.266862 5 1 0 1.132419 -1.453019 -1.199024 6 6 0 -0.325924 -1.352641 0.344062 7 1 0 -0.980277 -2.087411 -0.061109 8 1 0 -0.582870 -0.926099 1.278314 9 6 0 -1.610948 -0.047082 -0.277893 10 6 0 -0.881574 1.008613 0.222998 11 1 0 -2.549444 -0.307041 0.176014 12 1 0 -1.419629 -0.497438 -1.222475 13 1 0 -1.229432 1.497695 1.115289 14 6 0 0.344670 1.378574 -0.307226 15 1 0 0.876187 2.221887 0.090274 16 1 0 0.664963 0.969384 -1.227354 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0798472 4.1457942 2.6321299 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.9255525399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.557881088 A.U. after 12 cycles Convg = 0.7179D-08 -V/T = 1.9994 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 -0.001621989 -0.004022721 -0.009819456 2 6 0.049137851 -0.000072432 -0.001031657 3 1 -0.000791924 -0.001407358 0.000886681 4 1 0.022393157 0.000061697 0.001498307 5 1 -0.001946294 -0.000067379 0.000363957 6 6 0.004518023 0.002046459 -0.009427269 7 1 0.024460478 0.003442719 -0.004377391 8 1 0.040075787 -0.002761246 -0.002350591 9 6 -0.008983415 0.001798795 0.012054655 10 6 -0.052177797 -0.002865732 0.005526944 11 1 0.002116247 0.000648265 -0.000330307 12 1 -0.030704121 0.000868747 -0.001949890 13 1 0.002813584 -0.000106449 -0.000073418 14 6 0.004443218 -0.004003706 0.007348332 15 1 -0.010589660 0.002368570 -0.000586125 16 1 -0.043143147 0.004071771 0.002267228 ------------------------------------------------------------------- Cartesian Forces: Max 0.052177797 RMS 0.015441803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023864504 RMS 0.005261289 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09019 0.00495 0.00747 0.00833 0.00929 Eigenvalues --- 0.01357 0.02041 0.02351 0.02439 0.02674 Eigenvalues --- 0.03247 0.03291 0.03681 0.04188 0.04754 Eigenvalues --- 0.04867 0.05233 0.05612 0.06224 0.07407 Eigenvalues --- 0.07653 0.07804 0.08746 0.09096 0.09761 Eigenvalues --- 0.10941 0.11656 0.13388 0.25715 0.26902 Eigenvalues --- 0.28576 0.31589 0.34156 0.34485 0.35873 Eigenvalues --- 0.39069 0.39374 0.39726 0.40192 0.40361 Eigenvalues --- 0.42248 0.50654 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 D11 1 0.40876 -0.32075 -0.21218 -0.19067 0.18521 R1 D26 R21 R7 R17 1 -0.17638 -0.16624 -0.16583 0.16531 0.15665 RFO step: Lambda0=1.426793720D-05 Lambda=-4.23603855D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.02143045 RMS(Int)= 0.00037929 Iteration 2 RMS(Cart)= 0.00026255 RMS(Int)= 0.00020838 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62175 -0.00083 0.00000 0.00142 0.00124 2.62299 R2 2.03023 0.00017 0.00000 0.00053 0.00053 2.03076 R3 2.01218 0.00011 0.00000 0.00177 0.00171 2.01389 R4 3.68440 0.00809 0.00000 0.01455 0.01448 3.69887 R5 3.80315 0.01287 0.00000 0.08272 0.08284 3.88599 R6 2.03017 0.00006 0.00000 0.00011 0.00011 2.03028 R7 2.59258 0.00051 0.00000 0.00265 0.00267 2.59525 R8 4.20630 0.02366 0.00000 0.13572 0.13567 4.34197 R9 4.14688 0.01415 0.00000 0.07899 0.07909 4.22597 R10 2.01079 -0.00087 0.00000 0.00268 0.00260 2.01339 R11 2.00060 -0.00032 0.00000 0.00173 0.00169 2.00229 R12 3.65583 0.00917 0.00000 0.03416 0.03417 3.68999 R13 3.95563 0.01696 0.00000 0.09504 0.09524 4.05086 R14 4.05640 0.01721 0.00000 0.09670 0.09670 4.15309 R15 3.89641 0.01206 0.00000 0.07452 0.07471 3.97112 R16 4.20269 0.02386 0.00000 0.13964 0.13953 4.34222 R17 2.60300 0.00191 0.00000 0.00065 0.00039 2.60339 R18 2.03037 0.00005 0.00000 0.00038 0.00038 2.03075 R19 2.01028 -0.00022 0.00000 0.00209 0.00193 2.01221 R20 2.03213 0.00001 0.00000 -0.00040 -0.00040 2.03173 R21 2.61963 -0.00157 0.00000 0.00142 0.00140 2.62103 R22 2.02800 0.00000 0.00000 0.00024 0.00024 2.02823 R23 1.99691 -0.00041 0.00000 0.00245 0.00263 1.99954 A1 2.08754 -0.00095 0.00000 -0.00080 -0.00100 2.08654 A2 2.13535 -0.00016 0.00000 -0.01152 -0.01233 2.12301 A3 1.62775 0.00632 0.00000 0.02833 0.02852 1.65627 A4 2.01723 -0.00090 0.00000 -0.00352 -0.00396 2.01327 A5 1.82079 -0.00408 0.00000 -0.01648 -0.01664 1.80415 A6 1.52366 -0.00226 0.00000 -0.00997 -0.00979 1.51387 A7 2.07836 0.00224 0.00000 0.02941 0.02957 2.10794 A8 2.09088 0.00066 0.00000 -0.00007 -0.00021 2.09067 A9 2.08214 -0.00158 0.00000 -0.00169 -0.00174 2.08041 A10 2.09741 0.00028 0.00000 -0.00228 -0.00243 2.09498 A11 1.56633 -0.00035 0.00000 -0.01025 -0.01003 1.55630 A12 1.90550 -0.00096 0.00000 -0.00143 -0.00149 1.90401 A13 2.13490 -0.00003 0.00000 -0.00337 -0.00354 2.13135 A14 2.09092 -0.00138 0.00000 -0.00379 -0.00421 2.08671 A15 1.84807 -0.00362 0.00000 -0.01773 -0.01778 1.83030 A16 1.60024 -0.00226 0.00000 -0.01251 -0.01217 1.58806 A17 2.05442 0.00110 0.00000 0.00370 0.00325 2.05768 A18 1.24067 0.00640 0.00000 0.04205 0.04179 1.28246 A19 1.94874 0.00012 0.00000 0.01308 0.01308 1.96182 A20 1.53514 -0.00027 0.00000 -0.02044 -0.02032 1.51482 A21 1.61940 0.00587 0.00000 0.02918 0.02941 1.64882 A22 1.85574 -0.00380 0.00000 -0.01933 -0.01951 1.83623 A23 0.89190 -0.00354 0.00000 -0.01871 -0.01846 0.87344 A24 2.13671 0.00339 0.00000 0.01773 0.01788 2.15459 A25 1.55479 -0.00251 0.00000 -0.01281 -0.01274 1.54205 A26 1.19656 0.00613 0.00000 0.04085 0.04068 1.23723 A27 1.58432 -0.00208 0.00000 -0.01373 -0.01373 1.57059 A28 1.98233 0.00327 0.00000 0.02654 0.02677 2.00910 A29 2.08786 -0.00100 0.00000 -0.00011 -0.00025 2.08762 A30 2.15570 0.00038 0.00000 -0.00722 -0.00809 2.14761 A31 2.01505 -0.00111 0.00000 -0.00407 -0.00439 2.01067 A32 1.61618 0.00027 0.00000 -0.00572 -0.00557 1.61061 A33 1.87010 -0.00049 0.00000 -0.00266 -0.00275 1.86735 A34 2.07033 0.00089 0.00000 0.00266 0.00265 2.07298 A35 2.13394 -0.00191 0.00000 -0.00782 -0.00811 2.12583 A36 2.07389 0.00068 0.00000 0.00264 0.00262 2.07651 A37 1.85344 -0.00346 0.00000 -0.01328 -0.01336 1.84008 A38 1.68567 0.00466 0.00000 0.02032 0.02048 1.70615 A39 1.63689 -0.00268 0.00000 -0.01284 -0.01251 1.62438 A40 1.40635 0.00596 0.00000 0.03076 0.03057 1.43692 A41 1.86280 0.00144 0.00000 0.02752 0.02752 1.89032 A42 2.10152 0.00003 0.00000 0.00080 0.00060 2.10212 A43 2.09188 -0.00078 0.00000 -0.00278 -0.00328 2.08860 A44 2.06768 -0.00025 0.00000 -0.00803 -0.00846 2.05922 A45 1.56290 -0.00104 0.00000 -0.02864 -0.02855 1.53436 D1 -0.14416 -0.00383 0.00000 -0.02778 -0.02776 -0.17192 D2 -3.11514 0.00037 0.00000 -0.00076 -0.00068 -3.11583 D3 -2.96079 0.00369 0.00000 0.03083 0.03056 -2.93022 D4 0.35141 0.00790 0.00000 0.05784 0.05765 0.40905 D5 1.74964 -0.00496 0.00000 -0.02985 -0.02992 1.71972 D6 -1.22135 -0.00075 0.00000 -0.00284 -0.00283 -1.22418 D7 0.95567 0.00099 0.00000 0.00264 0.00307 0.95875 D8 3.12578 0.00186 0.00000 0.00777 0.00790 3.13368 D9 3.07952 0.00119 0.00000 0.00760 0.00761 3.08713 D10 -1.03356 0.00206 0.00000 0.01273 0.01244 -1.02112 D11 3.05174 -0.00075 0.00000 0.00310 0.00301 3.05474 D12 -0.17425 -0.00519 0.00000 -0.04613 -0.04621 -0.22046 D13 1.38054 -0.00489 0.00000 -0.02887 -0.02897 1.35156 D14 1.85470 -0.00695 0.00000 -0.03986 -0.03981 1.81490 D15 0.08140 0.00343 0.00000 0.03000 0.02993 0.11133 D16 3.13860 -0.00101 0.00000 -0.01923 -0.01928 3.11932 D17 -1.58980 -0.00071 0.00000 -0.00197 -0.00205 -1.59185 D18 -1.11564 -0.00277 0.00000 -0.01296 -0.01288 -1.12851 D19 1.85021 0.00249 0.00000 0.01516 0.01533 1.86554 D20 -1.37577 -0.00195 0.00000 -0.03407 -0.03389 -1.40966 D21 0.17901 -0.00165 0.00000 -0.01681 -0.01665 0.16236 D22 0.65318 -0.00371 0.00000 -0.02780 -0.02749 0.62569 D23 3.08517 0.00217 0.00000 0.01539 0.01556 3.10074 D24 0.95508 0.00221 0.00000 0.02234 0.02252 0.97760 D25 1.23968 0.00071 0.00000 0.01110 0.01096 1.25064 D26 -1.98246 -0.00357 0.00000 -0.03620 -0.03650 -2.01896 D27 -0.59816 0.00432 0.00000 0.02014 0.01987 -0.57830 D28 -1.02391 0.00008 0.00000 0.00645 0.00620 -1.01771 D29 3.12993 -0.00014 0.00000 0.00025 0.00041 3.13034 D30 3.06780 -0.00163 0.00000 -0.00417 -0.00428 3.06352 D31 -1.09878 -0.00091 0.00000 -0.00419 -0.00427 -1.10305 D32 -1.83831 0.00436 0.00000 0.02687 0.02694 -1.81137 D33 1.19441 0.00077 0.00000 -0.00008 -0.00004 1.19437 D34 -1.82552 0.00497 0.00000 0.02615 0.02613 -1.79939 D35 1.20720 0.00138 0.00000 -0.00081 -0.00086 1.20635 D36 0.09158 0.00328 0.00000 0.02227 0.02231 0.11389 D37 3.12430 -0.00031 0.00000 -0.00468 -0.00467 3.11963 D38 2.98583 -0.00544 0.00000 -0.03469 -0.03448 2.95135 D39 -0.26464 -0.00903 0.00000 -0.06164 -0.06146 -0.32610 D40 -0.04833 -0.00004 0.00000 -0.00243 -0.00249 -0.05083 D41 -0.51427 0.00188 0.00000 0.00916 0.00906 -0.50521 D42 -1.93310 -0.00346 0.00000 -0.01900 -0.01907 -1.95217 D43 1.43624 0.00164 0.00000 0.03284 0.03278 1.46902 D44 -1.28412 0.00386 0.00000 0.01706 0.01713 -1.26699 D45 -1.75005 0.00578 0.00000 0.02865 0.02868 -1.72138 D46 3.11430 0.00044 0.00000 0.00049 0.00055 3.11485 D47 0.20045 0.00554 0.00000 0.05233 0.05240 0.25285 D48 1.74839 0.00028 0.00000 -0.00995 -0.00991 1.73848 D49 1.28245 0.00220 0.00000 0.00164 0.00164 1.28410 D50 -0.13638 -0.00314 0.00000 -0.02652 -0.02648 -0.16286 D51 -3.05023 0.00196 0.00000 0.02532 0.02537 -3.02486 D52 0.63653 -0.00499 0.00000 -0.02444 -0.02401 0.61252 D53 -1.18908 -0.00228 0.00000 -0.02569 -0.02539 -1.21447 D54 2.17587 0.00269 0.00000 0.02402 0.02405 2.19992 Item Value Threshold Converged? Maximum Force 0.023865 0.000450 NO RMS Force 0.005261 0.000300 NO Maximum Displacement 0.097034 0.001800 NO RMS Displacement 0.021467 0.001200 NO Predicted change in Energy=-1.767478D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006282 -0.239136 1.083043 2 6 0 0.185119 0.507273 -0.071449 3 1 0 -0.068836 0.260083 2.032621 4 1 0 0.243193 -1.274284 1.127281 5 1 0 0.111080 1.578402 -0.032887 6 6 0 0.233419 -0.135180 -1.284299 7 1 0 0.300207 0.396948 -2.204917 8 1 0 0.326892 -1.190207 -1.313613 9 6 0 -1.628980 -0.534468 -1.714320 10 6 0 -1.846554 -1.274247 -0.572686 11 1 0 -1.598490 -1.027433 -2.668719 12 1 0 -1.752113 0.522470 -1.753645 13 1 0 -1.876193 -2.346304 -0.648523 14 6 0 -1.869145 -0.688711 0.684444 15 1 0 -2.064901 -1.281928 1.557218 16 1 0 -1.947641 0.362925 0.771047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388025 0.000000 3 H 1.074630 2.133707 0.000000 4 H 1.065704 2.148085 1.808668 0.000000 5 H 2.136005 1.074376 2.456961 3.082411 0.000000 6 C 2.381716 1.373348 3.354034 2.667090 2.125408 7 H 3.362918 2.139417 4.255778 3.728245 2.479781 8 H 2.599904 2.108202 3.668409 2.443776 3.058109 9 C 3.247401 2.659927 4.135811 3.482393 3.212359 10 C 2.683187 2.748226 3.507431 2.693870 3.501616 11 H 4.151175 3.504625 5.108829 4.226388 4.081742 12 H 3.416836 2.565713 4.151876 3.938186 2.747269 13 H 3.306817 3.567201 4.153110 2.965554 4.442024 14 C 1.957359 2.494344 2.441086 2.236285 3.094456 15 H 2.355880 3.303996 2.566726 2.347809 3.929990 16 H 2.056378 2.297673 2.265403 2.758099 2.522306 6 7 8 9 10 6 C 0.000000 7 H 1.065439 0.000000 8 H 1.059565 1.820493 0.000000 9 C 1.952660 2.197723 2.101428 0.000000 10 C 2.475914 3.172641 2.297804 1.377657 0.000000 11 H 2.463458 2.418476 2.360065 1.074626 2.125043 12 H 2.143625 2.105094 2.729314 1.064813 2.152156 13 H 3.121497 3.832037 2.575362 2.116550 1.075145 14 C 2.933107 3.772684 3.011031 2.415686 1.386989 15 H 3.830343 4.750371 3.737748 3.384034 2.141081 16 H 3.038022 3.729656 3.454204 2.661561 2.120417 11 12 13 14 15 11 H 0.000000 12 H 1.806422 0.000000 13 H 2.428525 3.076777 0.000000 14 C 3.381078 2.724873 2.127078 0.000000 15 H 4.259208 3.783583 2.456379 1.073295 0.000000 16 H 3.726525 2.537273 3.059444 1.058111 1.826843 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 1.601855 0.062387 0.268407 2 6 0 0.896583 -1.010499 -0.258962 3 1 0 2.512750 0.381513 -0.204096 4 1 0 1.484965 0.363242 1.284059 5 1 0 1.172899 -1.411986 -1.216429 6 6 0 -0.282422 -1.392936 0.332454 7 1 0 -0.900020 -2.157929 -0.078057 8 1 0 -0.537881 -1.007938 1.285972 9 6 0 -1.596280 -0.082839 -0.276072 10 6 0 -0.912119 0.999470 0.232329 11 1 0 -2.524197 -0.383891 0.174657 12 1 0 -1.412324 -0.482868 -1.245590 13 1 0 -1.267447 1.457477 1.137816 14 6 0 0.301595 1.411534 -0.297614 15 1 0 0.804150 2.272674 0.099674 16 1 0 0.611838 1.047002 -1.241259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9472148 4.1671158 2.6092482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.9524223305 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.575670470 A.U. after 13 cycles Convg = 0.1747D-08 -V/T = 1.9998 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 -0.003298498 -0.003837846 -0.007500725 2 6 0.040821547 -0.001142308 -0.001397277 3 1 -0.000298481 -0.001245363 0.000788760 4 1 0.017945025 -0.000092101 0.001389729 5 1 -0.001698856 -0.000072379 0.000312025 6 6 -0.000343837 0.002475712 -0.006917359 7 1 0.020190251 0.002560473 -0.003631706 8 1 0.034351169 -0.002702923 -0.002692930 9 6 -0.006830378 0.001090760 0.009828834 10 6 -0.043470928 -0.001271129 0.003331970 11 1 0.001619700 0.000510187 -0.000315892 12 1 -0.024779107 0.000404825 -0.001359251 13 1 0.002812148 -0.000109660 0.000112774 14 6 0.008521146 -0.002350879 0.006637872 15 1 -0.008511207 0.001959545 -0.000463963 16 1 -0.037029693 0.003823086 0.001877140 ------------------------------------------------------------------- Cartesian Forces: Max 0.043470928 RMS 0.012924978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019163031 RMS 0.004217495 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09027 0.00494 0.00760 0.00876 0.00986 Eigenvalues --- 0.01355 0.02042 0.02366 0.02435 0.02567 Eigenvalues --- 0.03216 0.03277 0.03670 0.03956 0.04708 Eigenvalues --- 0.04841 0.05192 0.05570 0.06205 0.07330 Eigenvalues --- 0.07621 0.07779 0.08686 0.08970 0.09692 Eigenvalues --- 0.10884 0.11552 0.13245 0.25670 0.26808 Eigenvalues --- 0.28429 0.31523 0.34013 0.34325 0.35759 Eigenvalues --- 0.39068 0.39364 0.39721 0.40184 0.40356 Eigenvalues --- 0.42100 0.50644 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 D11 1 0.40754 -0.32370 -0.21177 -0.19113 0.18312 R1 D26 R21 R7 R17 1 -0.17834 -0.17034 -0.16433 0.16381 0.15719 RFO step: Lambda0=6.408304099D-06 Lambda=-3.33360242D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.02107479 RMS(Int)= 0.00038628 Iteration 2 RMS(Cart)= 0.00026616 RMS(Int)= 0.00021731 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62299 0.00009 0.00000 0.00095 0.00074 2.62372 R2 2.03076 0.00014 0.00000 0.00058 0.00058 2.03133 R3 2.01389 0.00025 0.00000 0.00259 0.00252 2.01641 R4 3.69887 0.00528 0.00000 0.01441 0.01434 3.71321 R5 3.88599 0.01063 0.00000 0.08787 0.08798 3.97398 R6 2.03028 0.00006 0.00000 0.00020 0.00020 2.03048 R7 2.59525 0.00020 0.00000 0.00409 0.00410 2.59935 R8 4.34197 0.01900 0.00000 0.13634 0.13628 4.47825 R9 4.22597 0.01108 0.00000 0.07290 0.07299 4.29896 R10 2.01339 -0.00045 0.00000 0.00292 0.00289 2.01627 R11 2.00229 0.00007 0.00000 0.00246 0.00248 2.00477 R12 3.68999 0.00699 0.00000 0.02453 0.02450 3.71449 R13 4.05086 0.01362 0.00000 0.09256 0.09274 4.14361 R14 4.15309 0.01366 0.00000 0.09322 0.09318 4.24627 R15 3.97112 0.01009 0.00000 0.07662 0.07682 4.04794 R16 4.34222 0.01916 0.00000 0.14229 0.14221 4.48443 R17 2.60339 0.00116 0.00000 0.00230 0.00204 2.60544 R18 2.03075 0.00009 0.00000 0.00040 0.00040 2.03115 R19 2.01221 -0.00001 0.00000 0.00265 0.00252 2.01472 R20 2.03173 0.00002 0.00000 -0.00032 -0.00032 2.03140 R21 2.62103 -0.00052 0.00000 0.00087 0.00085 2.62188 R22 2.02823 0.00009 0.00000 0.00039 0.00039 2.02863 R23 1.99954 0.00001 0.00000 0.00349 0.00369 2.00323 A1 2.08654 -0.00058 0.00000 -0.00112 -0.00131 2.08522 A2 2.12301 -0.00063 0.00000 -0.01197 -0.01266 2.11036 A3 1.65627 0.00478 0.00000 0.02565 0.02577 1.68205 A4 2.01327 -0.00082 0.00000 -0.00443 -0.00482 2.00845 A5 1.80415 -0.00304 0.00000 -0.01306 -0.01319 1.79096 A6 1.51387 -0.00167 0.00000 -0.00723 -0.00701 1.50685 A7 2.10794 0.00234 0.00000 0.02546 0.02557 2.13351 A8 2.09067 0.00038 0.00000 -0.00134 -0.00149 2.08918 A9 2.08041 -0.00102 0.00000 0.00039 0.00035 2.08076 A10 2.09498 0.00004 0.00000 -0.00364 -0.00377 2.09121 A11 1.55630 -0.00051 0.00000 -0.00959 -0.00939 1.54692 A12 1.90401 -0.00055 0.00000 -0.00289 -0.00296 1.90105 A13 2.13135 0.00008 0.00000 -0.00475 -0.00515 2.12620 A14 2.08671 -0.00091 0.00000 -0.00298 -0.00353 2.08319 A15 1.83030 -0.00267 0.00000 -0.01532 -0.01543 1.81487 A16 1.58806 -0.00165 0.00000 -0.01028 -0.00991 1.57815 A17 2.05768 0.00033 0.00000 0.00079 0.00009 2.05777 A18 1.28246 0.00523 0.00000 0.04390 0.04367 1.32614 A19 1.96182 0.00048 0.00000 0.01908 0.01908 1.98090 A20 1.51482 -0.00094 0.00000 -0.02684 -0.02667 1.48815 A21 1.64882 0.00443 0.00000 0.02831 0.02857 1.67738 A22 1.83623 -0.00287 0.00000 -0.01852 -0.01874 1.81749 A23 0.87344 -0.00277 0.00000 -0.01824 -0.01805 0.85538 A24 2.15459 0.00255 0.00000 0.01732 0.01743 2.17203 A25 1.54205 -0.00192 0.00000 -0.01175 -0.01163 1.53042 A26 1.23723 0.00508 0.00000 0.04310 0.04296 1.28019 A27 1.57059 -0.00169 0.00000 -0.01438 -0.01435 1.55624 A28 2.00910 0.00286 0.00000 0.03012 0.03036 2.03946 A29 2.08762 -0.00060 0.00000 -0.00014 -0.00031 2.08730 A30 2.14761 -0.00035 0.00000 -0.01048 -0.01136 2.13625 A31 2.01067 -0.00078 0.00000 -0.00422 -0.00464 2.00602 A32 1.61061 -0.00005 0.00000 -0.00811 -0.00790 1.60271 A33 1.86735 -0.00038 0.00000 -0.00180 -0.00197 1.86538 A34 2.07298 0.00058 0.00000 0.00233 0.00228 2.07526 A35 2.12583 -0.00133 0.00000 -0.00781 -0.00810 2.11773 A36 2.07651 0.00040 0.00000 0.00199 0.00194 2.07845 A37 1.84008 -0.00252 0.00000 -0.01191 -0.01196 1.82812 A38 1.70615 0.00348 0.00000 0.01847 0.01858 1.72473 A39 1.62438 -0.00191 0.00000 -0.01032 -0.01007 1.61431 A40 1.43692 0.00444 0.00000 0.02676 0.02661 1.46353 A41 1.89032 0.00190 0.00000 0.03093 0.03098 1.92130 A42 2.10212 0.00007 0.00000 0.00048 0.00027 2.10239 A43 2.08860 -0.00078 0.00000 -0.00330 -0.00385 2.08474 A44 2.05922 -0.00045 0.00000 -0.00997 -0.01042 2.04880 A45 1.53436 -0.00161 0.00000 -0.03241 -0.03231 1.50204 D1 -0.17192 -0.00325 0.00000 -0.02737 -0.02733 -0.19925 D2 -3.11583 0.00022 0.00000 -0.00076 -0.00064 -3.11647 D3 -2.93022 0.00310 0.00000 0.02693 0.02670 -2.90353 D4 0.40905 0.00658 0.00000 0.05354 0.05339 0.46244 D5 1.71972 -0.00402 0.00000 -0.02707 -0.02714 1.69259 D6 -1.22418 -0.00055 0.00000 -0.00046 -0.00045 -1.22463 D7 0.95875 0.00069 0.00000 0.00179 0.00216 0.96091 D8 3.13368 0.00136 0.00000 0.00600 0.00607 3.13976 D9 3.08713 0.00091 0.00000 0.00591 0.00594 3.09307 D10 -1.02112 0.00158 0.00000 0.01012 0.00985 -1.01127 D11 3.05474 -0.00037 0.00000 0.00905 0.00894 3.06368 D12 -0.22046 -0.00476 0.00000 -0.05286 -0.05291 -0.27337 D13 1.35156 -0.00395 0.00000 -0.02755 -0.02763 1.32393 D14 1.81490 -0.00553 0.00000 -0.03768 -0.03767 1.77722 D15 0.11133 0.00307 0.00000 0.03547 0.03540 0.14673 D16 3.11932 -0.00132 0.00000 -0.02644 -0.02645 3.09286 D17 -1.59185 -0.00051 0.00000 -0.00114 -0.00118 -1.59302 D18 -1.12851 -0.00208 0.00000 -0.01127 -0.01121 -1.13973 D19 1.86554 0.00210 0.00000 0.01998 0.02015 1.88569 D20 -1.40966 -0.00229 0.00000 -0.04193 -0.04170 -1.45136 D21 0.16236 -0.00148 0.00000 -0.01662 -0.01642 0.14594 D22 0.62569 -0.00306 0.00000 -0.02675 -0.02646 0.59923 D23 3.10074 0.00187 0.00000 0.01590 0.01604 3.11677 D24 0.97760 0.00214 0.00000 0.02420 0.02432 1.00193 D25 1.25064 0.00081 0.00000 0.01496 0.01479 1.26543 D26 -2.01896 -0.00341 0.00000 -0.04476 -0.04504 -2.06400 D27 -0.57830 0.00311 0.00000 0.01663 0.01637 -0.56192 D28 -1.01771 0.00020 0.00000 0.00665 0.00643 -1.01128 D29 3.13034 -0.00004 0.00000 0.00118 0.00139 3.13173 D30 3.06352 -0.00103 0.00000 -0.00305 -0.00319 3.06033 D31 -1.10305 -0.00072 0.00000 -0.00443 -0.00455 -1.10760 D32 -1.81137 0.00345 0.00000 0.02926 0.02937 -1.78200 D33 1.19437 0.00040 0.00000 -0.00047 -0.00039 1.19397 D34 -1.79939 0.00390 0.00000 0.02800 0.02794 -1.77145 D35 1.20635 0.00084 0.00000 -0.00173 -0.00182 1.20453 D36 0.11389 0.00269 0.00000 0.02522 0.02523 0.13912 D37 3.11963 -0.00037 0.00000 -0.00452 -0.00453 3.11510 D38 2.95135 -0.00434 0.00000 -0.03444 -0.03417 2.91717 D39 -0.32610 -0.00739 0.00000 -0.06417 -0.06394 -0.39004 D40 -0.05083 -0.00005 0.00000 -0.00234 -0.00246 -0.05328 D41 -0.50521 0.00137 0.00000 0.00767 0.00754 -0.49767 D42 -1.95217 -0.00266 0.00000 -0.01733 -0.01742 -1.96959 D43 1.46902 0.00217 0.00000 0.03685 0.03675 1.50577 D44 -1.26699 0.00287 0.00000 0.01723 0.01727 -1.24972 D45 -1.72138 0.00428 0.00000 0.02724 0.02727 -1.69410 D46 3.11485 0.00025 0.00000 0.00224 0.00231 3.11716 D47 0.25285 0.00508 0.00000 0.05641 0.05648 0.30933 D48 1.73848 -0.00018 0.00000 -0.01254 -0.01252 1.72596 D49 1.28410 0.00124 0.00000 -0.00253 -0.00252 1.28157 D50 -0.16286 -0.00279 0.00000 -0.02753 -0.02749 -0.19035 D51 -3.02486 0.00203 0.00000 0.02664 0.02669 -2.99818 D52 0.61252 -0.00360 0.00000 -0.02083 -0.02043 0.59208 D53 -1.21447 -0.00211 0.00000 -0.02720 -0.02684 -1.24131 D54 2.19992 0.00252 0.00000 0.02403 0.02403 2.22395 Item Value Threshold Converged? Maximum Force 0.019163 0.000450 NO RMS Force 0.004217 0.000300 NO Maximum Displacement 0.100820 0.001800 NO RMS Displacement 0.021104 0.001200 NO Predicted change in Energy=-1.422719D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009402 -0.245170 1.069185 2 6 0 0.204628 0.504368 -0.079763 3 1 0 -0.070855 0.251179 2.020682 4 1 0 0.271274 -1.273700 1.112948 5 1 0 0.123841 1.575058 -0.039667 6 6 0 0.252594 -0.132776 -1.297874 7 1 0 0.344585 0.408559 -2.212701 8 1 0 0.377218 -1.185837 -1.329473 9 6 0 -1.629506 -0.533711 -1.698658 10 6 0 -1.866414 -1.277035 -0.561882 11 1 0 -1.595760 -1.022764 -2.655194 12 1 0 -1.794342 0.518897 -1.737548 13 1 0 -1.884684 -2.349250 -0.636630 14 6 0 -1.886700 -0.688048 0.694170 15 1 0 -2.094711 -1.276283 1.567738 16 1 0 -2.000993 0.362714 0.775263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388415 0.000000 3 H 1.074935 2.133510 0.000000 4 H 1.067038 2.142086 1.807288 0.000000 5 H 2.135541 1.074482 2.456746 3.076635 0.000000 6 C 2.384164 1.375517 3.356315 2.667231 2.125173 7 H 3.365032 2.139671 4.256629 3.727642 2.476192 8 H 2.605357 2.109112 3.672781 2.446296 3.057832 9 C 3.220084 2.657532 4.108397 3.473568 3.205212 10 C 2.678361 2.773996 3.497014 2.715655 3.516854 11 H 4.122157 3.493762 5.080559 4.212800 4.067762 12 H 3.412851 2.596987 4.143232 3.950380 2.770866 13 H 3.294487 3.580289 4.136848 2.977581 4.448678 14 C 1.964949 2.528731 2.437021 2.274910 3.114874 15 H 2.379130 3.342445 2.575711 2.409300 3.954222 16 H 2.102937 2.369789 2.299769 2.820475 2.578529 6 7 8 9 10 6 C 0.000000 7 H 1.066965 0.000000 8 H 1.060880 1.822980 0.000000 9 C 1.965623 2.247031 2.142080 0.000000 10 C 2.518176 3.233412 2.373057 1.378737 0.000000 11 H 2.459839 2.451413 2.382598 1.074836 2.125997 12 H 2.192701 2.193845 2.790756 1.066146 2.147733 13 H 3.149279 3.880613 2.636241 2.118774 1.074973 14 C 2.975423 3.825059 3.077052 2.411555 1.387439 15 H 3.876748 4.804225 3.809520 3.381889 2.141822 16 H 3.101945 3.798917 3.533243 2.657417 2.120105 11 12 13 14 15 11 H 0.000000 12 H 1.805057 0.000000 13 H 2.432621 3.073508 0.000000 14 C 3.378598 2.716339 2.128527 0.000000 15 H 4.259857 3.773302 2.460611 1.073503 0.000000 16 H 3.721800 2.526127 3.059692 1.060065 1.822939 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 1.584710 0.118894 0.267471 2 6 0 0.937206 -0.988120 -0.264465 3 1 0 2.481782 0.482260 -0.200194 4 1 0 1.476149 0.374941 1.297629 5 1 0 1.223677 -1.358730 -1.231467 6 6 0 -0.226548 -1.430555 0.320322 7 1 0 -0.795173 -2.232385 -0.094586 8 1 0 -0.479942 -1.094092 1.294001 9 6 0 -1.579416 -0.134306 -0.273951 10 6 0 -0.951403 0.979744 0.241227 11 1 0 -2.492087 -0.483668 0.173543 12 1 0 -1.404214 -0.480872 -1.266859 13 1 0 -1.315010 1.402807 1.160125 14 6 0 0.244149 1.443667 -0.288315 15 1 0 0.709557 2.325553 0.109280 16 1 0 0.543075 1.128241 -1.255211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8384799 4.1804603 2.5879292 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0589016017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.589978444 A.U. after 13 cycles Convg = 0.2041D-08 -V/T = 2.0002 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 -0.003522831 -0.003415497 -0.005487751 2 6 0.033169463 -0.001599475 -0.001508359 3 1 -0.000025434 -0.001027111 0.000645890 4 1 0.013627715 -0.000177395 0.001252475 5 1 -0.001456570 -0.000060365 0.000253862 6 6 -0.003841247 0.002433089 -0.004809995 7 1 0.016249066 0.001726834 -0.002849908 8 1 0.028848801 -0.002382636 -0.002831913 9 6 -0.005061983 0.000859976 0.007611720 10 6 -0.035351819 -0.000335038 0.001930413 11 1 0.001110214 0.000345984 -0.000283204 12 1 -0.019295550 0.000054920 -0.000958120 13 1 0.002778637 -0.000113326 0.000251596 14 6 0.010178380 -0.000928375 0.005579616 15 1 -0.006539645 0.001464248 -0.000378767 16 1 -0.030867196 0.003154168 0.001582443 ------------------------------------------------------------------- Cartesian Forces: Max 0.035351819 RMS 0.010588277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015063643 RMS 0.003307619 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09019 0.00492 0.00760 0.00882 0.01094 Eigenvalues --- 0.01352 0.02040 0.02373 0.02401 0.02449 Eigenvalues --- 0.03183 0.03262 0.03650 0.03806 0.04675 Eigenvalues --- 0.04823 0.05164 0.05521 0.06177 0.07241 Eigenvalues --- 0.07578 0.07754 0.08618 0.08841 0.09616 Eigenvalues --- 0.10820 0.11439 0.13112 0.25615 0.26692 Eigenvalues --- 0.28278 0.31436 0.33853 0.34142 0.35619 Eigenvalues --- 0.39066 0.39354 0.39715 0.40175 0.40351 Eigenvalues --- 0.41945 0.50631 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 D11 1 0.40686 -0.32597 -0.21143 -0.19221 0.18019 R1 D26 R21 R7 R17 1 -0.18005 -0.17524 -0.16271 0.16204 0.15750 RFO step: Lambda0=3.249307515D-05 Lambda=-2.52580477D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.02062002 RMS(Int)= 0.00039708 Iteration 2 RMS(Cart)= 0.00027441 RMS(Int)= 0.00023085 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00023085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62372 0.00060 0.00000 0.00073 0.00049 2.62421 R2 2.03133 0.00010 0.00000 0.00061 0.00061 2.03195 R3 2.01641 0.00028 0.00000 0.00309 0.00299 2.01940 R4 3.71321 0.00334 0.00000 0.01433 0.01428 3.72749 R5 3.97398 0.00862 0.00000 0.09247 0.09258 4.06655 R6 2.03048 0.00006 0.00000 0.00026 0.00026 2.03073 R7 2.59935 0.00005 0.00000 0.00505 0.00507 2.60442 R8 4.47825 0.01496 0.00000 0.13786 0.13780 4.61605 R9 4.29896 0.00830 0.00000 0.06489 0.06497 4.36393 R10 2.01627 -0.00018 0.00000 0.00310 0.00310 2.01937 R11 2.00477 0.00032 0.00000 0.00319 0.00327 2.00804 R12 3.71449 0.00515 0.00000 0.01712 0.01706 3.73155 R13 4.14361 0.01060 0.00000 0.08880 0.08895 4.23255 R14 4.24627 0.01048 0.00000 0.08916 0.08911 4.33538 R15 4.04794 0.00829 0.00000 0.08018 0.08038 4.12833 R16 4.48443 0.01506 0.00000 0.14474 0.14468 4.62911 R17 2.60544 0.00077 0.00000 0.00361 0.00336 2.60879 R18 2.03115 0.00013 0.00000 0.00049 0.00049 2.03163 R19 2.01472 0.00009 0.00000 0.00309 0.00298 2.01770 R20 2.03140 0.00005 0.00000 -0.00019 -0.00019 2.03122 R21 2.62188 0.00014 0.00000 0.00063 0.00061 2.62249 R22 2.02863 0.00016 0.00000 0.00058 0.00058 2.02920 R23 2.00323 0.00022 0.00000 0.00425 0.00448 2.00772 A1 2.08522 -0.00036 0.00000 -0.00156 -0.00171 2.08351 A2 2.11036 -0.00075 0.00000 -0.01114 -0.01171 2.09865 A3 1.68205 0.00350 0.00000 0.02334 0.02342 1.70546 A4 2.00845 -0.00075 0.00000 -0.00534 -0.00565 2.00280 A5 1.79096 -0.00220 0.00000 -0.01048 -0.01060 1.78036 A6 1.50685 -0.00118 0.00000 -0.00526 -0.00501 1.50184 A7 2.13351 0.00206 0.00000 0.02021 0.02025 2.15375 A8 2.08918 0.00018 0.00000 -0.00248 -0.00263 2.08655 A9 2.08076 -0.00064 0.00000 0.00168 0.00164 2.08240 A10 2.09121 -0.00009 0.00000 -0.00442 -0.00455 2.08666 A11 1.54692 -0.00052 0.00000 -0.00875 -0.00856 1.53836 A12 1.90105 -0.00035 0.00000 -0.00468 -0.00475 1.89630 A13 2.12620 0.00016 0.00000 -0.00583 -0.00647 2.11974 A14 2.08319 -0.00057 0.00000 -0.00233 -0.00304 2.08015 A15 1.81487 -0.00185 0.00000 -0.01248 -0.01264 1.80222 A16 1.57815 -0.00107 0.00000 -0.00710 -0.00676 1.57139 A17 2.05777 -0.00027 0.00000 -0.00397 -0.00494 2.05283 A18 1.32614 0.00413 0.00000 0.04452 0.04434 1.37048 A19 1.98090 0.00071 0.00000 0.02481 0.02482 2.00571 A20 1.48815 -0.00130 0.00000 -0.03290 -0.03269 1.45546 A21 1.67738 0.00323 0.00000 0.02665 0.02689 1.70428 A22 1.81749 -0.00205 0.00000 -0.01692 -0.01717 1.80032 A23 0.85538 -0.00213 0.00000 -0.01840 -0.01826 0.83713 A24 2.17203 0.00182 0.00000 0.01593 0.01598 2.18801 A25 1.53042 -0.00137 0.00000 -0.00976 -0.00959 1.52082 A26 1.28019 0.00409 0.00000 0.04380 0.04370 1.32390 A27 1.55624 -0.00131 0.00000 -0.01429 -0.01420 1.54204 A28 2.03946 0.00241 0.00000 0.03164 0.03185 2.07131 A29 2.08730 -0.00036 0.00000 -0.00073 -0.00094 2.08637 A30 2.13625 -0.00073 0.00000 -0.01288 -0.01372 2.12253 A31 2.00602 -0.00055 0.00000 -0.00446 -0.00495 2.00107 A32 1.60271 -0.00024 0.00000 -0.01061 -0.01035 1.59237 A33 1.86538 -0.00031 0.00000 -0.00133 -0.00156 1.86382 A34 2.07526 0.00034 0.00000 0.00151 0.00141 2.07667 A35 2.11773 -0.00088 0.00000 -0.00709 -0.00738 2.11034 A36 2.07845 0.00017 0.00000 0.00094 0.00084 2.07929 A37 1.82812 -0.00179 0.00000 -0.01071 -0.01075 1.81737 A38 1.72473 0.00251 0.00000 0.01666 0.01672 1.74145 A39 1.61431 -0.00129 0.00000 -0.00808 -0.00792 1.60639 A40 1.46353 0.00315 0.00000 0.02235 0.02223 1.48576 A41 1.92130 0.00205 0.00000 0.03441 0.03452 1.95583 A42 2.10239 0.00003 0.00000 -0.00062 -0.00082 2.10157 A43 2.08474 -0.00072 0.00000 -0.00377 -0.00438 2.08036 A44 2.04880 -0.00054 0.00000 -0.01128 -0.01176 2.03704 A45 1.50204 -0.00182 0.00000 -0.03575 -0.03565 1.46639 D1 -0.19925 -0.00263 0.00000 -0.02640 -0.02635 -0.22560 D2 -3.11647 0.00017 0.00000 0.00030 0.00043 -3.11604 D3 -2.90353 0.00241 0.00000 0.02213 0.02195 -2.88157 D4 0.46244 0.00520 0.00000 0.04883 0.04873 0.51117 D5 1.69259 -0.00314 0.00000 -0.02457 -0.02463 1.66795 D6 -1.22463 -0.00034 0.00000 0.00213 0.00214 -1.22249 D7 0.96091 0.00047 0.00000 0.00090 0.00121 0.96212 D8 3.13976 0.00092 0.00000 0.00337 0.00339 -3.14004 D9 3.09307 0.00067 0.00000 0.00420 0.00425 3.09732 D10 -1.01127 0.00111 0.00000 0.00667 0.00643 -1.00484 D11 3.06368 -0.00007 0.00000 0.01363 0.01350 3.07718 D12 -0.27337 -0.00425 0.00000 -0.05996 -0.05999 -0.33336 D13 1.32393 -0.00309 0.00000 -0.02653 -0.02658 1.29735 D14 1.77722 -0.00426 0.00000 -0.03576 -0.03579 1.74144 D15 0.14673 0.00270 0.00000 0.04011 0.04003 0.18676 D16 3.09286 -0.00148 0.00000 -0.03348 -0.03346 3.05941 D17 -1.59302 -0.00032 0.00000 -0.00006 -0.00006 -1.59308 D18 -1.13973 -0.00150 0.00000 -0.00929 -0.00926 -1.14899 D19 1.88569 0.00180 0.00000 0.02435 0.02451 1.91019 D20 -1.45136 -0.00239 0.00000 -0.04924 -0.04898 -1.50035 D21 0.14594 -0.00122 0.00000 -0.01582 -0.01558 0.13036 D22 0.59923 -0.00240 0.00000 -0.02505 -0.02478 0.57445 D23 3.11677 0.00156 0.00000 0.01610 0.01621 3.13298 D24 1.00193 0.00191 0.00000 0.02505 0.02513 1.02706 D25 1.26543 0.00088 0.00000 0.01924 0.01901 1.28444 D26 -2.06400 -0.00309 0.00000 -0.05170 -0.05186 -2.11586 D27 -0.56192 0.00211 0.00000 0.01256 0.01231 -0.54961 D28 -1.01128 0.00028 0.00000 0.00693 0.00673 -1.00455 D29 3.13173 0.00007 0.00000 0.00280 0.00303 3.13476 D30 3.06033 -0.00059 0.00000 -0.00171 -0.00187 3.05846 D31 -1.10760 -0.00056 0.00000 -0.00497 -0.00513 -1.11273 D32 -1.78200 0.00269 0.00000 0.03161 0.03176 -1.75024 D33 1.19397 0.00013 0.00000 -0.00078 -0.00067 1.19331 D34 -1.77145 0.00302 0.00000 0.02997 0.02988 -1.74157 D35 1.20453 0.00046 0.00000 -0.00242 -0.00255 1.20198 D36 0.13912 0.00220 0.00000 0.02832 0.02830 0.16742 D37 3.11510 -0.00036 0.00000 -0.00407 -0.00413 3.11097 D38 2.91717 -0.00328 0.00000 -0.03164 -0.03136 2.88581 D39 -0.39004 -0.00584 0.00000 -0.06403 -0.06379 -0.45383 D40 -0.05328 -0.00007 0.00000 -0.00224 -0.00241 -0.05569 D41 -0.49767 0.00094 0.00000 0.00598 0.00583 -0.49184 D42 -1.96959 -0.00196 0.00000 -0.01521 -0.01532 -1.98491 D43 1.50577 0.00232 0.00000 0.04055 0.04042 1.54619 D44 -1.24972 0.00206 0.00000 0.01675 0.01677 -1.23295 D45 -1.69410 0.00307 0.00000 0.02498 0.02501 -1.66910 D46 3.11716 0.00017 0.00000 0.00378 0.00386 3.12102 D47 0.30933 0.00445 0.00000 0.05954 0.05960 0.36893 D48 1.72596 -0.00049 0.00000 -0.01564 -0.01566 1.71030 D49 1.28157 0.00053 0.00000 -0.00742 -0.00742 1.27415 D50 -0.19035 -0.00237 0.00000 -0.02862 -0.02857 -0.21892 D51 -2.99818 0.00191 0.00000 0.02714 0.02717 -2.97100 D52 0.59208 -0.00246 0.00000 -0.01693 -0.01655 0.57554 D53 -1.24131 -0.00185 0.00000 -0.02820 -0.02780 -1.26911 D54 2.22395 0.00220 0.00000 0.02391 0.02391 2.24786 Item Value Threshold Converged? Maximum Force 0.015064 0.000450 NO RMS Force 0.003308 0.000300 NO Maximum Displacement 0.103970 0.001800 NO RMS Displacement 0.020649 0.001200 NO Predicted change in Energy=-1.108861D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011873 -0.250960 1.056669 2 6 0 0.223255 0.499961 -0.087554 3 1 0 -0.070411 0.243847 2.009519 4 1 0 0.294623 -1.273696 1.101691 5 1 0 0.136932 1.570302 -0.046074 6 6 0 0.267804 -0.131568 -1.311736 7 1 0 0.388238 0.419471 -2.219354 8 1 0 0.428900 -1.181282 -1.347683 9 6 0 -1.629639 -0.531871 -1.684183 10 6 0 -1.885681 -1.278384 -0.551496 11 1 0 -1.593546 -1.017975 -2.642424 12 1 0 -1.836803 0.514831 -1.723284 13 1 0 -1.890339 -2.350767 -0.624498 14 6 0 -1.903010 -0.686529 0.703611 15 1 0 -2.121662 -1.271231 1.577327 16 1 0 -2.056011 0.362051 0.780065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388673 0.000000 3 H 1.075260 2.132967 0.000000 4 H 1.068623 2.136646 1.805640 0.000000 5 H 2.134287 1.074618 2.455185 3.070921 0.000000 6 C 2.387848 1.378200 3.359474 2.670170 2.124946 7 H 3.367773 2.139689 4.257296 3.728931 2.471986 8 H 2.615471 2.111111 3.681183 2.454793 3.057883 9 C 3.195051 2.654641 4.083670 3.466148 3.197391 10 C 2.674501 2.797385 3.488723 2.736197 3.530075 11 H 4.095521 3.483139 5.054969 4.201069 4.053982 12 H 3.412469 2.630526 4.138525 3.965134 2.796906 13 H 3.280876 3.589183 4.120947 2.985611 4.451875 14 C 1.972504 2.560215 2.435039 2.309291 3.133158 15 H 2.400677 3.377511 2.586481 2.462655 3.976303 16 H 2.151928 2.442710 2.338404 2.881769 2.636546 6 7 8 9 10 6 C 0.000000 7 H 1.068606 0.000000 8 H 1.062611 1.823150 0.000000 9 C 1.974652 2.294186 2.184616 0.000000 10 C 2.555514 3.291683 2.449618 1.380514 0.000000 11 H 2.453787 2.484494 2.406930 1.075093 2.127238 12 H 2.239771 2.281663 2.855045 1.067722 2.142685 13 H 3.170918 3.925519 2.696213 2.121150 1.074875 14 C 3.013643 3.875149 3.144899 2.408363 1.387763 15 H 3.918554 4.855189 3.881899 3.380264 2.141874 16 H 3.165346 3.869647 3.617177 2.655826 2.119693 11 12 13 14 15 11 H 0.000000 12 H 1.803742 0.000000 13 H 2.436483 3.069503 0.000000 14 C 3.376622 2.708776 2.129254 0.000000 15 H 4.260205 3.763667 2.463116 1.073808 0.000000 16 H 3.719110 2.517568 3.059351 1.062438 1.818666 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 1.564040 0.201711 0.266178 2 6 0 0.993682 -0.945754 -0.269011 3 1 0 2.438780 0.621442 -0.197331 4 1 0 1.462204 0.417925 1.307733 5 1 0 1.294368 -1.281633 -1.244499 6 6 0 -0.145057 -1.465343 0.307822 7 1 0 -0.645286 -2.312074 -0.110193 8 1 0 -0.395946 -1.186211 1.301946 9 6 0 -1.557948 -0.213435 -0.271587 10 6 0 -1.006518 0.939890 0.249554 11 1 0 -2.446258 -0.624233 0.173356 12 1 0 -1.392106 -0.504543 -1.285384 13 1 0 -1.380844 1.320827 1.182357 14 6 0 0.159637 1.474775 -0.279470 15 1 0 0.571269 2.382595 0.119887 16 1 0 0.446800 1.214847 -1.268788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7534783 4.1826430 2.5676708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.2274225315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.601123230 A.U. after 13 cycles Convg = 0.2993D-08 -V/T = 2.0005 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 -0.002775248 -0.002741443 -0.003692000 2 6 0.025988105 -0.001678101 -0.001347124 3 1 0.000091327 -0.000772242 0.000475817 4 1 0.009621328 -0.000245459 0.001038339 5 1 -0.001211683 -0.000033161 0.000189289 6 6 -0.005807700 0.002034874 -0.003140814 7 1 0.012479789 0.001061590 -0.002090953 8 1 0.023358741 -0.001904444 -0.002717551 9 6 -0.003653753 0.000830993 0.005394115 10 6 -0.027690554 0.000066719 0.001164557 11 1 0.000622436 0.000182960 -0.000231443 12 1 -0.014196896 -0.000141285 -0.000681890 13 1 0.002661626 -0.000108907 0.000339709 14 6 0.009839705 0.000191593 0.004215569 15 1 -0.004663662 0.000956519 -0.000295793 16 1 -0.024663561 0.002299794 0.001380175 ------------------------------------------------------------------- Cartesian Forces: Max 0.027690554 RMS 0.008347129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011436523 RMS 0.002498800 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08987 0.00491 0.00759 0.00880 0.01206 Eigenvalues --- 0.01348 0.02034 0.02222 0.02377 0.02442 Eigenvalues --- 0.03155 0.03245 0.03612 0.03751 0.04644 Eigenvalues --- 0.04807 0.05138 0.05465 0.06139 0.07142 Eigenvalues --- 0.07520 0.07726 0.08544 0.08712 0.09534 Eigenvalues --- 0.10744 0.11321 0.12985 0.25543 0.26557 Eigenvalues --- 0.28126 0.31328 0.33681 0.33937 0.35451 Eigenvalues --- 0.39065 0.39344 0.39709 0.40163 0.40346 Eigenvalues --- 0.41782 0.50614 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 R1 1 0.40681 -0.32735 -0.21072 -0.19322 -0.18143 D26 D11 R21 R7 R17 1 -0.18116 0.17664 -0.16092 0.16002 0.15766 RFO step: Lambda0=3.576696853D-05 Lambda=-1.79907028D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.02005936 RMS(Int)= 0.00040519 Iteration 2 RMS(Cart)= 0.00028079 RMS(Int)= 0.00024493 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00024493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62421 0.00077 0.00000 0.00078 0.00050 2.62472 R2 2.03195 0.00006 0.00000 0.00062 0.00062 2.03257 R3 2.01940 0.00024 0.00000 0.00326 0.00314 2.02254 R4 3.72749 0.00209 0.00000 0.01418 0.01415 3.74164 R5 4.06655 0.00679 0.00000 0.09681 0.09690 4.16346 R6 2.03073 0.00007 0.00000 0.00032 0.00032 2.03105 R7 2.60442 0.00009 0.00000 0.00555 0.00557 2.61000 R8 4.61605 0.01142 0.00000 0.14057 0.14052 4.75658 R9 4.36393 0.00585 0.00000 0.05531 0.05540 4.41933 R10 2.01937 0.00001 0.00000 0.00327 0.00329 2.02266 R11 2.00804 0.00048 0.00000 0.00398 0.00413 2.01217 R12 3.73155 0.00361 0.00000 0.01319 0.01311 3.74466 R13 4.23255 0.00784 0.00000 0.08337 0.08347 4.31603 R14 4.33538 0.00765 0.00000 0.08500 0.08496 4.42034 R15 4.12833 0.00659 0.00000 0.08521 0.08540 4.21373 R16 4.62911 0.01144 0.00000 0.14681 0.14676 4.77587 R17 2.60879 0.00066 0.00000 0.00442 0.00417 2.61297 R18 2.03163 0.00014 0.00000 0.00060 0.00060 2.03223 R19 2.01770 0.00012 0.00000 0.00336 0.00327 2.02097 R20 2.03122 0.00007 0.00000 0.00001 0.00001 2.03123 R21 2.62249 0.00048 0.00000 0.00075 0.00072 2.62321 R22 2.02920 0.00019 0.00000 0.00076 0.00076 2.02996 R23 2.00772 0.00030 0.00000 0.00483 0.00509 2.01281 A1 2.08351 -0.00021 0.00000 -0.00200 -0.00211 2.08140 A2 2.09865 -0.00067 0.00000 -0.00964 -0.01010 2.08855 A3 1.70546 0.00244 0.00000 0.02133 0.02137 1.72683 A4 2.00280 -0.00063 0.00000 -0.00578 -0.00599 1.99682 A5 1.78036 -0.00150 0.00000 -0.00845 -0.00856 1.77180 A6 1.50184 -0.00078 0.00000 -0.00386 -0.00358 1.49826 A7 2.15375 0.00154 0.00000 0.01391 0.01388 2.16764 A8 2.08655 0.00003 0.00000 -0.00361 -0.00377 2.08277 A9 2.08240 -0.00037 0.00000 0.00255 0.00252 2.08492 A10 2.08666 -0.00014 0.00000 -0.00486 -0.00499 2.08167 A11 1.53836 -0.00044 0.00000 -0.00786 -0.00768 1.53067 A12 1.89630 -0.00027 0.00000 -0.00649 -0.00656 1.88974 A13 2.11974 0.00017 0.00000 -0.00689 -0.00774 2.11199 A14 2.08015 -0.00037 0.00000 -0.00204 -0.00292 2.07724 A15 1.80222 -0.00116 0.00000 -0.00935 -0.00955 1.79268 A16 1.57139 -0.00056 0.00000 -0.00323 -0.00297 1.56842 A17 2.05283 -0.00064 0.00000 -0.00985 -0.01103 2.04181 A18 1.37048 0.00308 0.00000 0.04324 0.04314 1.41362 A19 2.00571 0.00082 0.00000 0.02981 0.02986 2.03558 A20 1.45546 -0.00140 0.00000 -0.03820 -0.03796 1.41750 A21 1.70428 0.00221 0.00000 0.02398 0.02419 1.72847 A22 1.80032 -0.00136 0.00000 -0.01452 -0.01478 1.78554 A23 0.83713 -0.00158 0.00000 -0.01896 -0.01885 0.81828 A24 2.18801 0.00121 0.00000 0.01342 0.01342 2.20143 A25 1.52082 -0.00088 0.00000 -0.00666 -0.00647 1.51435 A26 1.32390 0.00311 0.00000 0.04192 0.04188 1.36577 A27 1.54204 -0.00093 0.00000 -0.01339 -0.01324 1.52880 A28 2.07131 0.00190 0.00000 0.03017 0.03032 2.10163 A29 2.08637 -0.00022 0.00000 -0.00168 -0.00188 2.08449 A30 2.12253 -0.00083 0.00000 -0.01407 -0.01479 2.10774 A31 2.00107 -0.00039 0.00000 -0.00459 -0.00507 1.99600 A32 1.59237 -0.00034 0.00000 -0.01344 -0.01315 1.57921 A33 1.86382 -0.00024 0.00000 -0.00121 -0.00146 1.86236 A34 2.07667 0.00017 0.00000 0.00010 -0.00005 2.07662 A35 2.11034 -0.00055 0.00000 -0.00566 -0.00594 2.10440 A36 2.07929 0.00002 0.00000 -0.00048 -0.00061 2.07868 A37 1.81737 -0.00120 0.00000 -0.00958 -0.00960 1.80777 A38 1.74145 0.00169 0.00000 0.01437 0.01438 1.75582 A39 1.60639 -0.00082 0.00000 -0.00625 -0.00617 1.60022 A40 1.48576 0.00207 0.00000 0.01725 0.01715 1.50292 A41 1.95583 0.00193 0.00000 0.03816 0.03832 1.99415 A42 2.10157 -0.00004 0.00000 -0.00241 -0.00260 2.09897 A43 2.08036 -0.00057 0.00000 -0.00394 -0.00459 2.07577 A44 2.03704 -0.00055 0.00000 -0.01217 -0.01266 2.02438 A45 1.46639 -0.00176 0.00000 -0.03903 -0.03892 1.42747 D1 -0.22560 -0.00200 0.00000 -0.02524 -0.02518 -0.25078 D2 -3.11604 0.00017 0.00000 0.00191 0.00205 -3.11399 D3 -2.88157 0.00168 0.00000 0.01662 0.01650 -2.86507 D4 0.51117 0.00385 0.00000 0.04377 0.04373 0.55490 D5 1.66795 -0.00231 0.00000 -0.02237 -0.02244 1.64551 D6 -1.22249 -0.00014 0.00000 0.00478 0.00480 -1.21769 D7 0.96212 0.00032 0.00000 0.00003 0.00028 0.96240 D8 -3.14004 0.00053 0.00000 -0.00018 -0.00022 -3.14026 D9 3.09732 0.00047 0.00000 0.00260 0.00268 3.10000 D10 -1.00484 0.00068 0.00000 0.00239 0.00218 -1.00266 D11 3.07718 0.00013 0.00000 0.01591 0.01575 3.09293 D12 -0.33336 -0.00362 0.00000 -0.06680 -0.06683 -0.40018 D13 1.29735 -0.00230 0.00000 -0.02597 -0.02600 1.27135 D14 1.74144 -0.00313 0.00000 -0.03414 -0.03419 1.70725 D15 0.18676 0.00226 0.00000 0.04289 0.04279 0.22955 D16 3.05941 -0.00149 0.00000 -0.03983 -0.03979 3.01962 D17 -1.59308 -0.00016 0.00000 0.00100 0.00104 -1.59203 D18 -1.14899 -0.00099 0.00000 -0.00716 -0.00715 -1.15614 D19 1.91019 0.00149 0.00000 0.02709 0.02724 1.93744 D20 -1.50035 -0.00226 0.00000 -0.05562 -0.05533 -1.55568 D21 0.13036 -0.00093 0.00000 -0.01479 -0.01450 0.11585 D22 0.57445 -0.00176 0.00000 -0.02296 -0.02269 0.55175 D23 3.13298 0.00121 0.00000 0.01594 0.01603 -3.13417 D24 1.02706 0.00158 0.00000 0.02512 0.02517 1.05223 D25 1.28444 0.00089 0.00000 0.02335 0.02305 1.30749 D26 -2.11586 -0.00260 0.00000 -0.05582 -0.05581 -2.17166 D27 -0.54961 0.00128 0.00000 0.00789 0.00762 -0.54200 D28 -1.00455 0.00033 0.00000 0.00765 0.00748 -0.99706 D29 3.13476 0.00018 0.00000 0.00522 0.00544 3.14020 D30 3.05846 -0.00027 0.00000 0.00027 0.00011 3.05857 D31 -1.11273 -0.00041 0.00000 -0.00540 -0.00555 -1.11828 D32 -1.75024 0.00203 0.00000 0.03399 0.03417 -1.71606 D33 1.19331 -0.00003 0.00000 -0.00108 -0.00094 1.19236 D34 -1.74157 0.00226 0.00000 0.03170 0.03158 -1.70999 D35 1.20198 0.00019 0.00000 -0.00337 -0.00354 1.19844 D36 0.16742 0.00176 0.00000 0.03158 0.03152 0.19894 D37 3.11097 -0.00030 0.00000 -0.00349 -0.00360 3.10737 D38 2.88581 -0.00228 0.00000 -0.02538 -0.02513 2.86068 D39 -0.45383 -0.00435 0.00000 -0.06045 -0.06024 -0.51408 D40 -0.05569 -0.00010 0.00000 -0.00239 -0.00263 -0.05832 D41 -0.49184 0.00059 0.00000 0.00398 0.00378 -0.48806 D42 -1.98491 -0.00133 0.00000 -0.01239 -0.01251 -1.99742 D43 1.54619 0.00218 0.00000 0.04409 0.04392 1.59011 D44 -1.23295 0.00140 0.00000 0.01532 0.01531 -1.21765 D45 -1.66910 0.00209 0.00000 0.02169 0.02171 -1.64738 D46 3.12102 0.00017 0.00000 0.00532 0.00542 3.12644 D47 0.36893 0.00368 0.00000 0.06180 0.06185 0.43078 D48 1.71030 -0.00065 0.00000 -0.01974 -0.01979 1.69051 D49 1.27415 0.00004 0.00000 -0.01337 -0.01338 1.26077 D50 -0.21892 -0.00189 0.00000 -0.02973 -0.02967 -0.24859 D51 -2.97100 0.00163 0.00000 0.02675 0.02676 -2.94425 D52 0.57554 -0.00156 0.00000 -0.01278 -0.01239 0.56314 D53 -1.26911 -0.00152 0.00000 -0.02899 -0.02855 -1.29765 D54 2.24786 0.00175 0.00000 0.02338 0.02341 2.27127 Item Value Threshold Converged? Maximum Force 0.011437 0.000450 NO RMS Force 0.002499 0.000300 NO Maximum Displacement 0.106889 0.001800 NO RMS Displacement 0.020091 0.001200 NO Predicted change in Energy=-8.206048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013608 -0.256474 1.045607 2 6 0 0.241584 0.494388 -0.094672 3 1 0 -0.067926 0.237931 1.999286 4 1 0 0.312404 -1.274782 1.093252 5 1 0 0.150882 1.564476 -0.051692 6 6 0 0.279645 -0.131212 -1.325425 7 1 0 0.430184 0.429562 -2.224600 8 1 0 0.481893 -1.175763 -1.367831 9 6 0 -1.630444 -0.529331 -1.671491 10 6 0 -1.904354 -1.277942 -0.541677 11 1 0 -1.593327 -1.014340 -2.630604 12 1 0 -1.877974 0.510287 -1.712144 13 1 0 -1.892362 -2.350451 -0.612017 14 6 0 -1.918081 -0.683782 0.712807 15 1 0 -2.145167 -1.267240 1.585697 16 1 0 -2.112574 0.360874 0.786100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388940 0.000000 3 H 1.075588 2.132188 0.000000 4 H 1.070282 2.132168 1.803842 0.000000 5 H 2.132365 1.074784 2.452368 3.065676 0.000000 6 C 2.392380 1.381151 3.363149 2.675598 2.124696 7 H 3.370734 2.139244 4.257469 3.731863 2.467299 8 H 2.629695 2.113784 3.693007 2.468898 3.057891 9 C 3.173520 2.653083 4.062605 3.460370 3.190751 10 C 2.671664 2.818868 3.482360 2.754454 3.541668 11 H 4.072395 3.474783 5.032983 4.191270 4.042690 12 H 3.415987 2.666270 4.138256 3.981767 2.825715 13 H 3.265298 3.593672 4.104533 2.987640 4.451455 14 C 1.979991 2.589259 2.434678 2.338606 3.149560 15 H 2.420101 3.409334 2.598371 2.506434 3.996436 16 H 2.203207 2.517071 2.380656 2.941127 2.696996 6 7 8 9 10 6 C 0.000000 7 H 1.070348 0.000000 8 H 1.064795 1.820383 0.000000 9 C 1.981590 2.339143 2.229810 0.000000 10 C 2.588262 3.346321 2.527280 1.382724 0.000000 11 H 2.447740 2.518788 2.434583 1.075412 2.128342 12 H 2.283942 2.365739 2.920666 1.069453 2.137393 13 H 3.186155 3.965238 2.754674 2.123103 1.074880 14 C 3.047905 3.922020 3.214183 2.406547 1.388145 15 H 3.955364 4.902034 3.953876 3.379160 2.140987 16 H 3.228529 3.941402 3.705661 2.657944 2.119449 11 12 13 14 15 11 H 0.000000 12 H 1.802521 0.000000 13 H 2.439120 3.065013 0.000000 14 C 3.375372 2.703294 2.129226 0.000000 15 H 4.259775 3.755895 2.463169 1.074210 0.000000 16 H 3.719502 2.513679 3.058513 1.065132 1.814159 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 1.530101 0.336629 0.264462 2 6 0 1.079112 -0.862231 -0.272659 3 1 0 2.362539 0.838693 -0.195831 4 1 0 1.430301 0.517364 1.314643 5 1 0 1.401678 -1.153144 -1.255757 6 6 0 -0.010105 -1.493756 0.295109 7 1 0 -0.405776 -2.395111 -0.125186 8 1 0 -0.258104 -1.283945 1.309143 9 6 0 -1.523081 -0.345100 -0.268975 10 6 0 -1.090171 0.858077 0.257217 11 1 0 -2.366681 -0.842974 0.174840 12 1 0 -1.364869 -0.579647 -1.300326 13 1 0 -1.480273 1.182560 1.204792 14 6 0 0.020862 1.500896 -0.271303 15 1 0 0.344551 2.442310 0.132297 16 1 0 0.296326 1.306797 -1.281725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6913801 4.1707416 2.5477342 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.4352508762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.609369951 A.U. after 14 cycles Convg = 0.2454D-08 -V/T = 2.0008 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 -0.001566281 -0.001915444 -0.002106931 2 6 0.019118926 -0.001497969 -0.001024150 3 1 0.000116940 -0.000514877 0.000302425 4 1 0.006082693 -0.000314413 0.000758523 5 1 -0.000948990 0.000007128 0.000121851 6 6 -0.006060407 0.001419505 -0.001856888 7 1 0.008796375 0.000637514 -0.001404461 8 1 0.017717671 -0.001368947 -0.002349337 9 6 -0.002603707 0.000773913 0.003268910 10 6 -0.020390392 0.000080712 0.000817477 11 1 0.000219096 0.000054749 -0.000157309 12 1 -0.009520657 -0.000173041 -0.000478581 13 1 0.002393365 -0.000093805 0.000381412 14 6 0.008026254 0.000975792 0.002690622 15 1 -0.002910739 0.000495550 -0.000189591 16 1 -0.018470147 0.001433633 0.001226028 ------------------------------------------------------------------- Cartesian Forces: Max 0.020390392 RMS 0.006156028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008255515 RMS 0.001771824 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08938 0.00490 0.00757 0.00878 0.01310 Eigenvalues --- 0.01345 0.01978 0.02073 0.02371 0.02443 Eigenvalues --- 0.03132 0.03228 0.03574 0.03744 0.04612 Eigenvalues --- 0.04791 0.05110 0.05406 0.06087 0.07036 Eigenvalues --- 0.07441 0.07698 0.08466 0.08586 0.09449 Eigenvalues --- 0.10657 0.11202 0.12860 0.25447 0.26407 Eigenvalues --- 0.27975 0.31203 0.33503 0.33712 0.35259 Eigenvalues --- 0.39063 0.39333 0.39700 0.40149 0.40341 Eigenvalues --- 0.41615 0.50594 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 D26 1 0.40726 -0.32800 -0.20948 -0.19382 -0.18797 R1 D11 R21 R7 R17 1 -0.18254 0.17270 -0.15897 0.15790 0.15780 RFO step: Lambda0=1.995895665D-05 Lambda=-1.15220124D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.593 Iteration 1 RMS(Cart)= 0.01945594 RMS(Int)= 0.00040378 Iteration 2 RMS(Cart)= 0.00028294 RMS(Int)= 0.00025046 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00025046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62472 0.00073 0.00000 0.00089 0.00058 2.62529 R2 2.03257 0.00003 0.00000 0.00058 0.00058 2.03315 R3 2.02254 0.00018 0.00000 0.00314 0.00299 2.02553 R4 3.74164 0.00134 0.00000 0.01488 0.01488 3.75652 R5 4.16346 0.00507 0.00000 0.10144 0.10150 4.26496 R6 2.03105 0.00009 0.00000 0.00043 0.00043 2.03148 R7 2.61000 0.00022 0.00000 0.00561 0.00564 2.61563 R8 4.75658 0.00826 0.00000 0.14441 0.14436 4.90094 R9 4.41933 0.00377 0.00000 0.04444 0.04454 4.46386 R10 2.02266 0.00014 0.00000 0.00344 0.00345 2.02612 R11 2.01217 0.00055 0.00000 0.00484 0.00505 2.01722 R12 3.74466 0.00240 0.00000 0.01364 0.01356 3.75822 R13 4.31603 0.00536 0.00000 0.07616 0.07624 4.39226 R14 4.42034 0.00517 0.00000 0.08089 0.08088 4.50122 R15 4.21373 0.00495 0.00000 0.09106 0.09123 4.30496 R16 4.77587 0.00819 0.00000 0.14834 0.14829 4.92416 R17 2.61297 0.00070 0.00000 0.00463 0.00440 2.61737 R18 2.03223 0.00012 0.00000 0.00067 0.00067 2.03290 R19 2.02097 0.00012 0.00000 0.00340 0.00330 2.02427 R20 2.03123 0.00010 0.00000 0.00025 0.00025 2.03147 R21 2.62321 0.00059 0.00000 0.00100 0.00097 2.62418 R22 2.02996 0.00019 0.00000 0.00091 0.00091 2.03087 R23 2.01281 0.00028 0.00000 0.00529 0.00558 2.01839 A1 2.08140 -0.00011 0.00000 -0.00239 -0.00245 2.07895 A2 2.08855 -0.00050 0.00000 -0.00776 -0.00812 2.08043 A3 1.72683 0.00156 0.00000 0.01926 0.01927 1.74611 A4 1.99682 -0.00046 0.00000 -0.00535 -0.00544 1.99138 A5 1.77180 -0.00093 0.00000 -0.00643 -0.00652 1.76529 A6 1.49826 -0.00046 0.00000 -0.00260 -0.00230 1.49596 A7 2.16764 0.00092 0.00000 0.00615 0.00606 2.17370 A8 2.08277 -0.00007 0.00000 -0.00493 -0.00510 2.07768 A9 2.08492 -0.00016 0.00000 0.00366 0.00362 2.08854 A10 2.08167 -0.00015 0.00000 -0.00530 -0.00543 2.07623 A11 1.53067 -0.00032 0.00000 -0.00690 -0.00672 1.52395 A12 1.88974 -0.00024 0.00000 -0.00790 -0.00796 1.88178 A13 2.11199 0.00012 0.00000 -0.00830 -0.00927 2.10272 A14 2.07724 -0.00027 0.00000 -0.00204 -0.00302 2.07421 A15 1.79268 -0.00061 0.00000 -0.00631 -0.00651 1.78617 A16 1.56842 -0.00017 0.00000 0.00080 0.00093 1.56936 A17 2.04181 -0.00073 0.00000 -0.01549 -0.01672 2.02508 A18 1.41362 0.00207 0.00000 0.03932 0.03932 1.45294 A19 2.03558 0.00078 0.00000 0.03340 0.03351 2.06909 A20 1.41750 -0.00126 0.00000 -0.04217 -0.04191 1.37558 A21 1.72847 0.00136 0.00000 0.02040 0.02057 1.74904 A22 1.78554 -0.00080 0.00000 -0.01169 -0.01193 1.77360 A23 0.81828 -0.00107 0.00000 -0.01950 -0.01940 0.79887 A24 2.20143 0.00072 0.00000 0.01004 0.01001 2.21144 A25 1.51435 -0.00047 0.00000 -0.00266 -0.00249 1.51187 A26 1.36577 0.00212 0.00000 0.03660 0.03662 1.40239 A27 1.52880 -0.00059 0.00000 -0.01204 -0.01183 1.51697 A28 2.10163 0.00134 0.00000 0.02517 0.02523 2.12686 A29 2.08449 -0.00014 0.00000 -0.00255 -0.00272 2.08177 A30 2.10774 -0.00072 0.00000 -0.01377 -0.01433 2.09341 A31 1.99600 -0.00026 0.00000 -0.00432 -0.00472 1.99128 A32 1.57921 -0.00035 0.00000 -0.01695 -0.01666 1.56255 A33 1.86236 -0.00018 0.00000 -0.00114 -0.00139 1.86097 A34 2.07662 0.00007 0.00000 -0.00192 -0.00214 2.07448 A35 2.10440 -0.00032 0.00000 -0.00363 -0.00390 2.10051 A36 2.07868 -0.00007 0.00000 -0.00217 -0.00235 2.07633 A37 1.80777 -0.00073 0.00000 -0.00846 -0.00850 1.79927 A38 1.75582 0.00099 0.00000 0.01064 0.01059 1.76641 A39 1.60022 -0.00048 0.00000 -0.00491 -0.00492 1.59529 A40 1.50292 0.00118 0.00000 0.01073 0.01065 1.51357 A41 1.99415 0.00163 0.00000 0.04203 0.04223 2.03638 A42 2.09897 -0.00011 0.00000 -0.00456 -0.00473 2.09424 A43 2.07577 -0.00036 0.00000 -0.00349 -0.00416 2.07161 A44 2.02438 -0.00051 0.00000 -0.01276 -0.01320 2.01119 A45 1.42747 -0.00150 0.00000 -0.04232 -0.04220 1.38527 D1 -0.25078 -0.00139 0.00000 -0.02391 -0.02385 -0.27463 D2 -3.11399 0.00018 0.00000 0.00336 0.00350 -3.11049 D3 -2.86507 0.00100 0.00000 0.01009 0.01002 -2.85506 D4 0.55490 0.00257 0.00000 0.03736 0.03737 0.59227 D5 1.64551 -0.00154 0.00000 -0.02006 -0.02012 1.62539 D6 -1.21769 0.00002 0.00000 0.00721 0.00723 -1.21046 D7 0.96240 0.00021 0.00000 -0.00083 -0.00061 0.96179 D8 -3.14026 0.00022 0.00000 -0.00469 -0.00474 3.13818 D9 3.10000 0.00032 0.00000 0.00117 0.00127 3.10127 D10 -1.00266 0.00033 0.00000 -0.00269 -0.00286 -1.00552 D11 3.09293 0.00017 0.00000 0.01498 0.01476 3.10770 D12 -0.40018 -0.00287 0.00000 -0.07214 -0.07217 -0.47235 D13 1.27135 -0.00159 0.00000 -0.02574 -0.02574 1.24561 D14 1.70725 -0.00213 0.00000 -0.03256 -0.03263 1.67462 D15 0.22955 0.00173 0.00000 0.04216 0.04204 0.27159 D16 3.01962 -0.00131 0.00000 -0.04495 -0.04489 2.97473 D17 -1.59203 -0.00004 0.00000 0.00145 0.00153 -1.59050 D18 -1.15614 -0.00058 0.00000 -0.00537 -0.00535 -1.16149 D19 1.93744 0.00113 0.00000 0.02676 0.02689 1.96433 D20 -1.55568 -0.00191 0.00000 -0.06036 -0.06003 -1.61572 D21 0.11585 -0.00063 0.00000 -0.01396 -0.01361 0.10224 D22 0.55175 -0.00118 0.00000 -0.02078 -0.02050 0.53126 D23 -3.13417 0.00085 0.00000 0.01533 0.01539 -3.11878 D24 1.05223 0.00116 0.00000 0.02458 0.02460 1.07684 D25 1.30749 0.00080 0.00000 0.02632 0.02596 1.33345 D26 -2.17166 -0.00196 0.00000 -0.05603 -0.05585 -2.22751 D27 -0.54200 0.00064 0.00000 0.00258 0.00228 -0.53972 D28 -0.99706 0.00034 0.00000 0.00917 0.00904 -0.98802 D29 3.14020 0.00026 0.00000 0.00839 0.00857 -3.13442 D30 3.05857 -0.00004 0.00000 0.00359 0.00347 3.06204 D31 -1.11828 -0.00028 0.00000 -0.00492 -0.00505 -1.12333 D32 -1.71606 0.00146 0.00000 0.03674 0.03692 -1.67914 D33 1.19236 -0.00011 0.00000 -0.00129 -0.00116 1.19121 D34 -1.70999 0.00157 0.00000 0.03296 0.03283 -1.67716 D35 1.19844 -0.00001 0.00000 -0.00507 -0.00525 1.19319 D36 0.19894 0.00135 0.00000 0.03507 0.03499 0.23393 D37 3.10737 -0.00023 0.00000 -0.00296 -0.00309 3.10428 D38 2.86068 -0.00137 0.00000 -0.01496 -0.01477 2.84591 D39 -0.51408 -0.00295 0.00000 -0.05299 -0.05285 -0.56692 D40 -0.05832 -0.00013 0.00000 -0.00312 -0.00341 -0.06174 D41 -0.48806 0.00031 0.00000 0.00140 0.00117 -0.48689 D42 -1.99742 -0.00079 0.00000 -0.00819 -0.00832 -2.00575 D43 1.59011 0.00181 0.00000 0.04714 0.04694 1.63704 D44 -1.21765 0.00087 0.00000 0.01275 0.01271 -1.20493 D45 -1.64738 0.00130 0.00000 0.01727 0.01730 -1.63009 D46 3.12644 0.00021 0.00000 0.00768 0.00780 3.13424 D47 0.43078 0.00281 0.00000 0.06302 0.06306 0.49385 D48 1.69051 -0.00069 0.00000 -0.02529 -0.02538 1.66513 D49 1.26077 -0.00026 0.00000 -0.02077 -0.02079 1.23998 D50 -0.24859 -0.00135 0.00000 -0.03035 -0.03029 -0.27888 D51 -2.94425 0.00125 0.00000 0.02498 0.02497 -2.91927 D52 0.56314 -0.00087 0.00000 -0.00830 -0.00786 0.55528 D53 -1.29765 -0.00117 0.00000 -0.02957 -0.02912 -1.32677 D54 2.27127 0.00122 0.00000 0.02152 0.02159 2.29286 Item Value Threshold Converged? Maximum Force 0.008256 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.109977 0.001800 NO RMS Displacement 0.019492 0.001200 NO Predicted change in Energy=-5.548718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014505 -0.261604 1.036324 2 6 0 0.260084 0.487604 -0.100905 3 1 0 -0.063425 0.233577 1.990240 4 1 0 0.323419 -1.277523 1.087425 5 1 0 0.166323 1.557584 -0.056158 6 6 0 0.289113 -0.131429 -1.338556 7 1 0 0.468979 0.439513 -2.228069 8 1 0 0.535788 -1.168733 -1.389862 9 6 0 -1.633067 -0.526783 -1.661218 10 6 0 -1.922583 -1.275600 -0.532581 11 1 0 -1.596266 -1.013140 -2.620058 12 1 0 -1.915958 0.505456 -1.705080 13 1 0 -1.889707 -2.348056 -0.598947 14 6 0 -1.932302 -0.679419 0.721550 15 1 0 -2.164348 -1.264437 1.592680 16 1 0 -2.170771 0.359194 0.793811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389245 0.000000 3 H 1.075896 2.131214 0.000000 4 H 1.071865 2.128806 1.802262 0.000000 5 H 2.129709 1.075011 2.448167 3.061093 0.000000 6 C 2.397746 1.384133 3.367253 2.683299 2.124237 7 H 3.373661 2.137938 4.256759 3.736563 2.461479 8 H 2.648034 2.116808 3.708182 2.488752 3.057462 9 C 3.157024 2.654728 4.046612 3.456369 3.187257 10 C 2.670283 2.838886 3.478319 2.769286 3.552103 11 H 4.054122 3.470505 5.015850 4.183362 4.035954 12 H 3.423333 2.703490 4.142606 3.998989 2.856889 13 H 3.247118 3.593135 4.087055 2.981244 4.447010 14 C 1.987863 2.616282 2.436357 2.362176 3.164370 15 H 2.436602 3.437404 2.610742 2.538590 4.014286 16 H 2.256920 2.593466 2.426547 2.997672 2.760543 6 7 8 9 10 6 C 0.000000 7 H 1.072176 0.000000 8 H 1.067465 1.814803 0.000000 9 C 1.988766 2.381942 2.278085 0.000000 10 C 2.617312 3.396449 2.605751 1.385052 0.000000 11 H 2.444241 2.555210 2.466424 1.075766 2.129067 12 H 2.324285 2.442498 2.985521 1.071199 2.132360 13 H 3.194951 3.998498 2.810583 2.123987 1.075010 14 C 3.078800 3.964645 3.284655 2.406329 1.388657 15 H 3.986893 4.943276 4.024357 3.378497 2.138996 16 H 3.292222 4.013290 3.798480 2.664816 2.119779 11 12 13 14 15 11 H 0.000000 12 H 1.801533 0.000000 13 H 2.439876 3.060515 0.000000 14 C 3.375001 2.700505 2.128350 0.000000 15 H 4.258289 3.750925 2.460261 1.074690 0.000000 16 H 3.723957 2.516104 3.057446 1.068085 1.809533 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 1.451748 0.567245 0.262253 2 6 0 1.207312 -0.690251 -0.275294 3 1 0 2.193926 1.197172 -0.195913 4 1 0 1.344707 0.714199 1.318587 5 1 0 1.562580 -0.912688 -1.265221 6 6 0 0.229172 -1.495299 0.282348 7 1 0 0.008339 -2.455252 -0.141072 8 1 0 -0.012566 -1.371869 1.314729 9 6 0 -1.444766 -0.572030 -0.266009 10 6 0 -1.215854 0.686877 0.264202 11 1 0 -2.195152 -1.201665 0.178684 12 1 0 -1.289214 -0.748426 -1.311071 13 1 0 -1.627566 0.926740 1.227844 14 6 0 -0.222480 1.500754 -0.264173 15 1 0 -0.054310 2.479209 0.147293 16 1 0 0.038467 1.388802 -1.293823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6488446 4.1437373 2.5271092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.6542068108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.614953487 A.U. after 14 cycles Convg = 0.3640D-08 -V/T = 2.0011 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 -0.000365000 -0.001125715 -0.000815447 2 6 0.012507446 -0.001061046 -0.000722955 3 1 0.000085022 -0.000308094 0.000147352 4 1 0.003154154 -0.000360270 0.000469709 5 1 -0.000653670 0.000051676 0.000056327 6 6 -0.004625053 0.000724205 -0.000846937 7 1 0.005229132 0.000446183 -0.000835798 8 1 0.011888217 -0.000868710 -0.001770565 9 6 -0.001864202 0.000578064 0.001414729 10 6 -0.013357259 -0.000137409 0.000646283 11 1 -0.000033566 -0.000008873 -0.000062891 12 1 -0.005407566 -0.000062767 -0.000320570 13 1 0.001888736 -0.000075200 0.000384013 14 6 0.005282833 0.001423342 0.001265067 15 1 -0.001358093 0.000122379 -0.000054862 16 1 -0.012371131 0.000662236 0.001046544 ------------------------------------------------------------------- Cartesian Forces: Max 0.013357259 RMS 0.004012515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005428016 RMS 0.001121088 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08884 0.00491 0.00757 0.00876 0.01339 Eigenvalues --- 0.01403 0.01790 0.02050 0.02363 0.02444 Eigenvalues --- 0.03113 0.03210 0.03545 0.03750 0.04577 Eigenvalues --- 0.04773 0.05080 0.05345 0.06023 0.06926 Eigenvalues --- 0.07347 0.07669 0.08388 0.08469 0.09363 Eigenvalues --- 0.10556 0.11086 0.12739 0.25324 0.26249 Eigenvalues --- 0.27828 0.31070 0.33326 0.33472 0.35052 Eigenvalues --- 0.39061 0.39322 0.39690 0.40130 0.40336 Eigenvalues --- 0.41446 0.50573 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D26 D4 1 0.40791 -0.32833 -0.20776 -0.19498 -0.19412 R1 D11 R17 R21 R7 1 -0.18343 0.16855 0.15794 -0.15697 0.15579 RFO step: Lambda0=6.696016412D-06 Lambda=-6.02028472D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.01898924 RMS(Int)= 0.00038533 Iteration 2 RMS(Cart)= 0.00028000 RMS(Int)= 0.00023442 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00023442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62529 0.00061 0.00000 0.00068 0.00034 2.62563 R2 2.03315 -0.00002 0.00000 0.00047 0.00047 2.03362 R3 2.02553 0.00010 0.00000 0.00277 0.00260 2.02813 R4 3.75652 0.00087 0.00000 0.01861 0.01865 3.77517 R5 4.26496 0.00343 0.00000 0.10699 0.10702 4.37198 R6 2.03148 0.00011 0.00000 0.00062 0.00062 2.03210 R7 2.61563 0.00032 0.00000 0.00529 0.00530 2.62093 R8 4.90094 0.00543 0.00000 0.14881 0.14875 5.04969 R9 4.46386 0.00208 0.00000 0.03286 0.03298 4.49685 R10 2.02612 0.00021 0.00000 0.00355 0.00355 2.02966 R11 2.01722 0.00053 0.00000 0.00566 0.00589 2.02311 R12 3.75822 0.00148 0.00000 0.01902 0.01893 3.77716 R13 4.39226 0.00319 0.00000 0.06789 0.06795 4.46022 R14 4.50122 0.00306 0.00000 0.07614 0.07616 4.57738 R15 4.30496 0.00334 0.00000 0.09635 0.09650 4.40145 R16 4.92416 0.00527 0.00000 0.14900 0.14895 5.07310 R17 2.61737 0.00076 0.00000 0.00433 0.00411 2.62148 R18 2.03290 0.00006 0.00000 0.00059 0.00059 2.03349 R19 2.02427 0.00010 0.00000 0.00311 0.00300 2.02728 R20 2.03147 0.00011 0.00000 0.00052 0.00052 2.03200 R21 2.62418 0.00057 0.00000 0.00098 0.00097 2.62515 R22 2.03087 0.00018 0.00000 0.00099 0.00099 2.03186 R23 2.01839 0.00017 0.00000 0.00557 0.00590 2.02429 A1 2.07895 -0.00004 0.00000 -0.00239 -0.00243 2.07652 A2 2.08043 -0.00029 0.00000 -0.00537 -0.00563 2.07480 A3 1.74611 0.00086 0.00000 0.01659 0.01659 1.76270 A4 1.99138 -0.00027 0.00000 -0.00385 -0.00380 1.98758 A5 1.76529 -0.00050 0.00000 -0.00420 -0.00428 1.76101 A6 1.49596 -0.00023 0.00000 -0.00122 -0.00090 1.49506 A7 2.17370 0.00034 0.00000 -0.00394 -0.00407 2.16963 A8 2.07768 -0.00011 0.00000 -0.00640 -0.00656 2.07112 A9 2.08854 -0.00004 0.00000 0.00565 0.00563 2.09417 A10 2.07623 -0.00012 0.00000 -0.00595 -0.00607 2.07017 A11 1.52395 -0.00018 0.00000 -0.00548 -0.00531 1.51864 A12 1.88178 -0.00020 0.00000 -0.00826 -0.00829 1.87348 A13 2.10272 0.00002 0.00000 -0.01014 -0.01101 2.09171 A14 2.07421 -0.00020 0.00000 -0.00163 -0.00259 2.07163 A15 1.78617 -0.00022 0.00000 -0.00404 -0.00422 1.78194 A16 1.56936 0.00007 0.00000 0.00410 0.00410 1.57345 A17 2.02508 -0.00057 0.00000 -0.01913 -0.02019 2.00489 A18 1.45294 0.00112 0.00000 0.03177 0.03185 1.48478 A19 2.06909 0.00061 0.00000 0.03455 0.03468 2.10377 A20 1.37558 -0.00092 0.00000 -0.04407 -0.04383 1.33175 A21 1.74904 0.00070 0.00000 0.01626 0.01639 1.76543 A22 1.77360 -0.00038 0.00000 -0.00918 -0.00938 1.76422 A23 0.79887 -0.00061 0.00000 -0.01943 -0.01933 0.77954 A24 2.21144 0.00035 0.00000 0.00644 0.00640 2.21784 A25 1.51187 -0.00017 0.00000 0.00151 0.00162 1.51349 A26 1.40239 0.00118 0.00000 0.02754 0.02760 1.43000 A27 1.51697 -0.00031 0.00000 -0.01100 -0.01074 1.50623 A28 2.12686 0.00076 0.00000 0.01685 0.01681 2.14367 A29 2.08177 -0.00007 0.00000 -0.00281 -0.00291 2.07886 A30 2.09341 -0.00047 0.00000 -0.01196 -0.01234 2.08107 A31 1.99128 -0.00016 0.00000 -0.00343 -0.00367 1.98761 A32 1.56255 -0.00029 0.00000 -0.02137 -0.02112 1.54143 A33 1.86097 -0.00012 0.00000 -0.00036 -0.00058 1.86039 A34 2.07448 0.00003 0.00000 -0.00439 -0.00470 2.06979 A35 2.10051 -0.00016 0.00000 -0.00120 -0.00144 2.09907 A36 2.07633 -0.00012 0.00000 -0.00414 -0.00437 2.07196 A37 1.79927 -0.00038 0.00000 -0.00774 -0.00781 1.79146 A38 1.76641 0.00041 0.00000 0.00411 0.00398 1.77039 A39 1.59529 -0.00025 0.00000 -0.00451 -0.00463 1.59067 A40 1.51357 0.00048 0.00000 0.00161 0.00156 1.51513 A41 2.03638 0.00119 0.00000 0.04528 0.04548 2.08185 A42 2.09424 -0.00014 0.00000 -0.00645 -0.00658 2.08766 A43 2.07161 -0.00014 0.00000 -0.00191 -0.00256 2.06905 A44 2.01119 -0.00040 0.00000 -0.01271 -0.01300 1.99819 A45 1.38527 -0.00110 0.00000 -0.04509 -0.04495 1.34032 D1 -0.27463 -0.00084 0.00000 -0.02161 -0.02156 -0.29619 D2 -3.11049 0.00017 0.00000 0.00389 0.00405 -3.10644 D3 -2.85506 0.00042 0.00000 0.00206 0.00201 -2.85305 D4 0.59227 0.00143 0.00000 0.02756 0.02761 0.61989 D5 1.62539 -0.00089 0.00000 -0.01681 -0.01686 1.60853 D6 -1.21046 0.00011 0.00000 0.00870 0.00874 -1.20172 D7 0.96179 0.00014 0.00000 -0.00157 -0.00138 0.96041 D8 3.13818 0.00001 0.00000 -0.01007 -0.01009 3.12809 D9 3.10127 0.00023 0.00000 0.00021 0.00033 3.10160 D10 -1.00552 0.00010 0.00000 -0.00829 -0.00838 -1.01390 D11 3.10770 0.00007 0.00000 0.00979 0.00952 3.11722 D12 -0.47235 -0.00197 0.00000 -0.07388 -0.07393 -0.54628 D13 1.24561 -0.00097 0.00000 -0.02523 -0.02524 1.22037 D14 1.67462 -0.00127 0.00000 -0.03045 -0.03053 1.64410 D15 0.27159 0.00108 0.00000 0.03536 0.03520 0.30679 D16 2.97473 -0.00097 0.00000 -0.04831 -0.04825 2.92648 D17 -1.59050 0.00003 0.00000 0.00034 0.00044 -1.59006 D18 -1.16149 -0.00027 0.00000 -0.00488 -0.00484 -1.16633 D19 1.96433 0.00070 0.00000 0.02148 0.02160 1.98594 D20 -1.61572 -0.00135 0.00000 -0.06219 -0.06185 -1.67756 D21 0.10224 -0.00035 0.00000 -0.01354 -0.01316 0.08908 D22 0.53126 -0.00065 0.00000 -0.01876 -0.01845 0.51281 D23 -3.11878 0.00051 0.00000 0.01400 0.01403 -3.10475 D24 1.07684 0.00072 0.00000 0.02324 0.02323 1.10007 D25 1.33345 0.00059 0.00000 0.02686 0.02649 1.35993 D26 -2.22751 -0.00122 0.00000 -0.05119 -0.05095 -2.27846 D27 -0.53972 0.00020 0.00000 -0.00331 -0.00367 -0.54338 D28 -0.98802 0.00030 0.00000 0.01161 0.01153 -0.97649 D29 -3.13442 0.00026 0.00000 0.01194 0.01207 -3.12235 D30 3.06204 0.00011 0.00000 0.00926 0.00922 3.07126 D31 -1.12333 -0.00013 0.00000 -0.00245 -0.00251 -1.12584 D32 -1.67914 0.00095 0.00000 0.04025 0.04040 -1.63874 D33 1.19121 -0.00012 0.00000 -0.00093 -0.00082 1.19038 D34 -1.67716 0.00095 0.00000 0.03372 0.03361 -1.64355 D35 1.19319 -0.00013 0.00000 -0.00746 -0.00761 1.18558 D36 0.23393 0.00092 0.00000 0.03876 0.03868 0.27261 D37 3.10428 -0.00015 0.00000 -0.00242 -0.00254 3.10174 D38 2.84591 -0.00060 0.00000 -0.00037 -0.00025 2.84566 D39 -0.56692 -0.00168 0.00000 -0.04155 -0.04148 -0.60840 D40 -0.06174 -0.00015 0.00000 -0.00472 -0.00504 -0.06678 D41 -0.48689 0.00009 0.00000 -0.00198 -0.00222 -0.48911 D42 -2.00575 -0.00033 0.00000 -0.00127 -0.00141 -2.00716 D43 1.63704 0.00130 0.00000 0.04858 0.04838 1.68542 D44 -1.20493 0.00044 0.00000 0.00891 0.00887 -1.19607 D45 -1.63009 0.00068 0.00000 0.01165 0.01169 -1.61840 D46 3.13424 0.00026 0.00000 0.01236 0.01249 -3.13645 D47 0.49385 0.00188 0.00000 0.06221 0.06228 0.55613 D48 1.66513 -0.00061 0.00000 -0.03235 -0.03246 1.63267 D49 1.23998 -0.00038 0.00000 -0.02961 -0.02964 1.21034 D50 -0.27888 -0.00079 0.00000 -0.02890 -0.02883 -0.30771 D51 -2.91927 0.00083 0.00000 0.02095 0.02096 -2.89832 D52 0.55528 -0.00036 0.00000 -0.00336 -0.00282 0.55246 D53 -1.32677 -0.00081 0.00000 -0.02933 -0.02893 -1.35570 D54 2.29286 0.00067 0.00000 0.01664 0.01678 2.30964 Item Value Threshold Converged? Maximum Force 0.005428 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.113397 0.001800 NO RMS Displacement 0.019027 0.001200 NO Predicted change in Energy=-3.140691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014222 -0.266091 1.029292 2 6 0 0.278904 0.479287 -0.106046 3 1 0 -0.056592 0.231090 1.982759 4 1 0 0.325846 -1.282557 1.084059 5 1 0 0.184075 1.549417 -0.059263 6 6 0 0.297767 -0.132025 -1.350851 7 1 0 0.502512 0.450753 -2.229508 8 1 0 0.589680 -1.160084 -1.414296 9 6 0 -1.638409 -0.525141 -1.653877 10 6 0 -1.940617 -1.271552 -0.524302 11 1 0 -1.602596 -1.015363 -2.611136 12 1 0 -1.948742 0.500625 -1.702570 13 1 0 -1.881169 -2.343489 -0.584786 14 6 0 -1.946912 -0.673134 0.729354 15 1 0 -2.177971 -1.262653 1.598355 16 1 0 -2.230778 0.357119 0.803413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389425 0.000000 3 H 1.076143 2.130086 0.000000 4 H 1.073242 2.126651 1.801401 0.000000 5 H 2.126109 1.075341 2.442491 3.057345 0.000000 6 C 2.404245 1.386939 3.372000 2.693195 2.123293 7 H 3.376486 2.135394 4.254885 3.743701 2.453248 8 H 2.671151 2.120292 3.727334 2.515231 3.056473 9 C 3.147139 2.660968 4.037221 3.453733 3.188735 10 C 2.671255 2.857735 3.477477 2.779173 3.562084 11 H 4.041912 3.471238 5.004762 4.176690 4.035138 12 H 3.434136 2.740758 4.151450 4.014822 2.889521 13 H 3.225883 3.586526 4.068148 2.963366 4.438031 14 C 1.997732 2.642011 2.441711 2.379630 3.178483 15 H 2.449240 3.460574 2.622839 2.556169 4.029230 16 H 2.313554 2.672180 2.476657 3.050185 2.827950 6 7 8 9 10 6 C 0.000000 7 H 1.074052 0.000000 8 H 1.070581 1.807475 0.000000 9 C 1.998785 2.422244 2.329148 0.000000 10 C 2.644252 3.441357 2.684570 1.387226 0.000000 11 H 2.445399 2.593571 2.501887 1.076078 2.129499 12 H 2.360245 2.507748 3.047072 1.072788 2.128143 13 H 3.197685 4.024280 2.862451 2.123270 1.075286 14 C 3.107834 4.002207 3.356584 2.407668 1.389172 15 H 4.013156 4.977277 4.092246 3.378174 2.135905 16 H 3.357627 4.083901 3.895526 2.677229 2.121224 11 12 13 14 15 11 H 0.000000 12 H 1.800980 0.000000 13 H 2.438773 3.056631 0.000000 14 C 3.375581 2.700365 2.126352 0.000000 15 H 4.255822 3.749374 2.454058 1.075214 0.000000 16 H 3.733291 2.525884 3.056568 1.071208 1.805100 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 1.270289 0.894195 0.259578 2 6 0 1.346111 -0.385298 -0.276753 3 1 0 1.838505 1.685580 -0.197504 4 1 0 1.145595 1.005245 1.319752 5 1 0 1.733721 -0.505055 -1.272633 6 6 0 0.590484 -1.411917 0.269763 7 1 0 0.633733 -2.395010 -0.160641 8 1 0 0.372932 -1.388366 1.317742 9 6 0 -1.265525 -0.895105 -0.262475 10 6 0 -1.351517 0.382712 0.270616 11 1 0 -1.837726 -1.688786 0.185409 12 1 0 -1.110381 -1.013403 -1.317373 13 1 0 -1.774197 0.503494 1.251939 14 6 0 -0.587408 1.415092 -0.258655 15 1 0 -0.658761 2.400428 0.165732 16 1 0 -0.358026 1.397799 -1.304872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6194988 4.1028568 2.5045277 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8498189384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.618133729 A.U. after 14 cycles Convg = 0.6731D-08 -V/T = 2.0014 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 0.000461778 -0.000582988 0.000009356 2 6 0.006311738 -0.000329125 -0.000565868 3 1 -0.000002136 -0.000198361 0.000020915 4 1 0.000984279 -0.000316453 0.000241874 5 1 -0.000336523 0.000077466 -0.000002533 6 6 -0.002031528 0.000071052 -0.000040479 7 1 0.001980876 0.000380736 -0.000396153 8 1 0.006042067 -0.000457916 -0.001031763 9 6 -0.001284984 0.000301511 0.000055022 10 6 -0.006531253 -0.000422496 0.000453298 11 1 -0.000103944 -0.000002403 0.000038418 12 1 -0.002063635 0.000123584 -0.000207908 13 1 0.001060865 -0.000070867 0.000344459 14 6 0.002187795 0.001506071 0.000251769 15 1 -0.000162789 -0.000126102 0.000074662 16 1 -0.006512608 0.000046290 0.000754930 ------------------------------------------------------------------- Cartesian Forces: Max 0.006531253 RMS 0.001983072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002906883 RMS 0.000554881 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08830 0.00496 0.00757 0.00874 0.01334 Eigenvalues --- 0.01469 0.01592 0.02043 0.02354 0.02441 Eigenvalues --- 0.03096 0.03193 0.03520 0.03756 0.04539 Eigenvalues --- 0.04755 0.05048 0.05287 0.05948 0.06819 Eigenvalues --- 0.07249 0.07638 0.08317 0.08365 0.09279 Eigenvalues --- 0.10443 0.10979 0.12626 0.25178 0.26093 Eigenvalues --- 0.27693 0.30943 0.33167 0.33228 0.34847 Eigenvalues --- 0.39060 0.39311 0.39677 0.40105 0.40332 Eigenvalues --- 0.41280 0.50553 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D26 D4 1 0.40840 -0.32864 -0.20555 -0.20117 -0.19444 R1 D11 R17 R21 R7 1 -0.18410 0.16451 0.15796 -0.15509 0.15378 RFO step: Lambda0=1.825737979D-06 Lambda=-1.93389149D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01782760 RMS(Int)= 0.00030800 Iteration 2 RMS(Cart)= 0.00024058 RMS(Int)= 0.00017093 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62563 0.00052 0.00000 -0.00020 -0.00048 2.62515 R2 2.03362 -0.00007 0.00000 0.00017 0.00017 2.03378 R3 2.02813 0.00002 0.00000 0.00201 0.00187 2.03001 R4 3.77517 0.00051 0.00000 0.02692 0.02701 3.80218 R5 4.37198 0.00183 0.00000 0.10787 0.10788 4.47986 R6 2.03210 0.00011 0.00000 0.00081 0.00081 2.03291 R7 2.62093 0.00027 0.00000 0.00440 0.00437 2.62531 R8 5.04969 0.00291 0.00000 0.14467 0.14458 5.19427 R9 4.49685 0.00080 0.00000 0.02094 0.02104 4.51789 R10 2.02966 0.00020 0.00000 0.00333 0.00331 2.03297 R11 2.02311 0.00038 0.00000 0.00583 0.00600 2.02911 R12 3.77716 0.00079 0.00000 0.02785 0.02777 3.80493 R13 4.46022 0.00140 0.00000 0.05654 0.05660 4.51681 R14 4.57738 0.00130 0.00000 0.06453 0.06457 4.64195 R15 4.40145 0.00177 0.00000 0.09392 0.09403 4.49549 R16 5.07310 0.00265 0.00000 0.13934 0.13928 5.21238 R17 2.62148 0.00071 0.00000 0.00370 0.00353 2.62501 R18 2.03349 -0.00004 0.00000 0.00026 0.00026 2.03375 R19 2.02728 0.00008 0.00000 0.00248 0.00238 2.02966 R20 2.03200 0.00011 0.00000 0.00080 0.00080 2.03279 R21 2.62515 0.00044 0.00000 0.00029 0.00031 2.62547 R22 2.03186 0.00016 0.00000 0.00097 0.00097 2.03282 R23 2.02429 -0.00002 0.00000 0.00497 0.00527 2.02956 A1 2.07652 0.00001 0.00000 -0.00105 -0.00108 2.07543 A2 2.07480 -0.00006 0.00000 -0.00189 -0.00204 2.07276 A3 1.76270 0.00037 0.00000 0.01208 0.01208 1.77478 A4 1.98758 -0.00014 0.00000 -0.00131 -0.00116 1.98643 A5 1.76101 -0.00024 0.00000 -0.00255 -0.00261 1.75840 A6 1.49506 -0.00010 0.00000 -0.00031 -0.00006 1.49500 A7 2.16963 -0.00005 0.00000 -0.01618 -0.01627 2.15337 A8 2.07112 -0.00006 0.00000 -0.00709 -0.00721 2.06391 A9 2.09417 -0.00004 0.00000 0.00809 0.00811 2.10228 A10 2.07017 -0.00004 0.00000 -0.00627 -0.00632 2.06384 A11 1.51864 -0.00004 0.00000 -0.00306 -0.00292 1.51572 A12 1.87348 -0.00013 0.00000 -0.00627 -0.00625 1.86723 A13 2.09171 -0.00006 0.00000 -0.01112 -0.01161 2.08010 A14 2.07163 -0.00011 0.00000 0.00049 -0.00017 2.07146 A15 1.78194 0.00001 0.00000 -0.00323 -0.00339 1.77856 A16 1.57345 0.00015 0.00000 0.00536 0.00525 1.57871 A17 2.00489 -0.00023 0.00000 -0.01768 -0.01824 1.98665 A18 1.48478 0.00031 0.00000 0.01787 0.01796 1.50274 A19 2.10377 0.00033 0.00000 0.03022 0.03029 2.13406 A20 1.33175 -0.00046 0.00000 -0.04062 -0.04044 1.29132 A21 1.76543 0.00022 0.00000 0.01113 0.01121 1.77664 A22 1.76422 -0.00012 0.00000 -0.00732 -0.00746 1.75676 A23 0.77954 -0.00022 0.00000 -0.01698 -0.01685 0.76269 A24 2.21784 0.00010 0.00000 0.00311 0.00308 2.22092 A25 1.51349 0.00000 0.00000 0.00455 0.00457 1.51805 A26 1.43000 0.00037 0.00000 0.01399 0.01408 1.44407 A27 1.50623 -0.00012 0.00000 -0.01052 -0.01027 1.49595 A28 2.14367 0.00025 0.00000 0.00568 0.00559 2.14927 A29 2.07886 -0.00002 0.00000 -0.00196 -0.00198 2.07688 A30 2.08107 -0.00017 0.00000 -0.00805 -0.00823 2.07284 A31 1.98761 -0.00008 0.00000 -0.00178 -0.00185 1.98576 A32 1.54143 -0.00014 0.00000 -0.02368 -0.02351 1.51792 A33 1.86039 -0.00006 0.00000 0.00225 0.00210 1.86249 A34 2.06979 0.00006 0.00000 -0.00595 -0.00631 2.06348 A35 2.09907 -0.00007 0.00000 0.00152 0.00139 2.10046 A36 2.07196 -0.00013 0.00000 -0.00626 -0.00646 2.06549 A37 1.79146 -0.00017 0.00000 -0.00808 -0.00818 1.78328 A38 1.77039 0.00001 0.00000 -0.00647 -0.00666 1.76372 A39 1.59067 -0.00013 0.00000 -0.00580 -0.00599 1.58468 A40 1.51513 0.00001 0.00000 -0.01089 -0.01093 1.50420 A41 2.08185 0.00069 0.00000 0.04403 0.04413 2.12598 A42 2.08766 -0.00013 0.00000 -0.00709 -0.00718 2.08048 A43 2.06905 0.00002 0.00000 0.00181 0.00135 2.07041 A44 1.99819 -0.00021 0.00000 -0.01046 -0.01044 1.98775 A45 1.34032 -0.00059 0.00000 -0.04381 -0.04365 1.29667 D1 -0.29619 -0.00036 0.00000 -0.01595 -0.01593 -0.31212 D2 -3.10644 0.00013 0.00000 0.00297 0.00309 -3.10335 D3 -2.85305 0.00003 0.00000 -0.00772 -0.00776 -2.86081 D4 0.61989 0.00052 0.00000 0.01120 0.01126 0.63114 D5 1.60853 -0.00042 0.00000 -0.01156 -0.01161 1.59692 D6 -1.20172 0.00008 0.00000 0.00736 0.00741 -1.19431 D7 0.96041 0.00014 0.00000 -0.00162 -0.00149 0.95892 D8 3.12809 -0.00007 0.00000 -0.01527 -0.01517 3.11292 D9 3.10160 0.00019 0.00000 0.00062 0.00070 3.10230 D10 -1.01390 -0.00002 0.00000 -0.01303 -0.01298 -1.02687 D11 3.11722 -0.00011 0.00000 -0.00072 -0.00096 3.11626 D12 -0.54628 -0.00101 0.00000 -0.06528 -0.06537 -0.61165 D13 1.22037 -0.00044 0.00000 -0.02176 -0.02178 1.19859 D14 1.64410 -0.00055 0.00000 -0.02503 -0.02510 1.61900 D15 0.30679 0.00039 0.00000 0.01834 0.01821 0.32501 D16 2.92648 -0.00051 0.00000 -0.04622 -0.04619 2.88029 D17 -1.59006 0.00005 0.00000 -0.00270 -0.00260 -1.59266 D18 -1.16633 -0.00005 0.00000 -0.00596 -0.00592 -1.17225 D19 1.98594 0.00025 0.00000 0.00868 0.00880 1.99474 D20 -1.67756 -0.00065 0.00000 -0.05588 -0.05560 -1.73317 D21 0.08908 -0.00009 0.00000 -0.01236 -0.01201 0.07707 D22 0.51281 -0.00019 0.00000 -0.01563 -0.01533 0.49748 D23 -3.10475 0.00022 0.00000 0.01047 0.01048 -3.09427 D24 1.10007 0.00029 0.00000 0.01880 0.01876 1.11882 D25 1.35993 0.00032 0.00000 0.02239 0.02218 1.38211 D26 -2.27846 -0.00049 0.00000 -0.03749 -0.03736 -2.31582 D27 -0.54338 -0.00006 0.00000 -0.00916 -0.00950 -0.55288 D28 -0.97649 0.00018 0.00000 0.01363 0.01362 -0.96287 D29 -3.12235 0.00017 0.00000 0.01438 0.01446 -3.10788 D30 3.07126 0.00018 0.00000 0.01678 0.01685 3.08812 D31 -1.12584 -0.00001 0.00000 0.00278 0.00280 -1.12304 D32 -1.63874 0.00047 0.00000 0.04057 0.04066 -1.59808 D33 1.19038 -0.00008 0.00000 0.00112 0.00119 1.19157 D34 -1.64355 0.00040 0.00000 0.03058 0.03055 -1.61300 D35 1.18558 -0.00015 0.00000 -0.00887 -0.00892 1.17665 D36 0.27261 0.00047 0.00000 0.03823 0.03818 0.31079 D37 3.10174 -0.00008 0.00000 -0.00122 -0.00129 3.10045 D38 2.84566 -0.00007 0.00000 0.01512 0.01516 2.86082 D39 -0.60840 -0.00062 0.00000 -0.02433 -0.02431 -0.63271 D40 -0.06678 -0.00015 0.00000 -0.00679 -0.00705 -0.07382 D41 -0.48911 -0.00006 0.00000 -0.00563 -0.00581 -0.49491 D42 -2.00716 0.00001 0.00000 0.01013 0.00999 -1.99717 D43 1.68542 0.00070 0.00000 0.04430 0.04418 1.72960 D44 -1.19607 0.00011 0.00000 0.00326 0.00322 -1.19285 D45 -1.61840 0.00021 0.00000 0.00442 0.00447 -1.61393 D46 -3.13645 0.00027 0.00000 0.02017 0.02026 -3.11619 D47 0.55613 0.00096 0.00000 0.05435 0.05445 0.61058 D48 1.63267 -0.00040 0.00000 -0.03618 -0.03626 1.59641 D49 1.21034 -0.00031 0.00000 -0.03502 -0.03502 1.17532 D50 -0.30771 -0.00024 0.00000 -0.01927 -0.01922 -0.32694 D51 -2.89832 0.00044 0.00000 0.01491 0.01496 -2.88336 D52 0.55246 -0.00005 0.00000 0.00195 0.00256 0.55502 D53 -1.35570 -0.00042 0.00000 -0.02549 -0.02528 -1.38098 D54 2.30964 0.00022 0.00000 0.00621 0.00641 2.31605 Item Value Threshold Converged? Maximum Force 0.002907 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.110551 0.001800 NO RMS Displacement 0.017862 0.001200 NO Predicted change in Energy=-1.072393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012004 -0.269291 1.025119 2 6 0 0.296725 0.470000 -0.109750 3 1 0 -0.047916 0.230257 1.977715 4 1 0 0.318141 -1.289908 1.082752 5 1 0 0.203581 1.540621 -0.061003 6 6 0 0.307449 -0.132792 -1.361369 7 1 0 0.526284 0.464148 -2.229196 8 1 0 0.639358 -1.150912 -1.440275 9 6 0 -1.646194 -0.525260 -1.650084 10 6 0 -1.957317 -1.266505 -0.517237 11 1 0 -1.610587 -1.021232 -2.604536 12 1 0 -1.972676 0.496494 -1.704961 13 1 0 -1.867785 -2.337212 -0.569348 14 6 0 -1.963267 -0.665272 0.735257 15 1 0 -2.183739 -1.261893 1.602794 16 1 0 -2.289280 0.354960 0.814718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389170 0.000000 3 H 1.076232 2.129263 0.000000 4 H 1.074233 2.125981 1.801627 0.000000 5 H 2.121773 1.075770 2.436529 3.055028 0.000000 6 C 2.411640 1.389253 3.377509 2.704211 2.121804 7 H 3.379091 2.131850 4.252354 3.753537 2.442129 8 H 2.698091 2.124865 3.750017 2.547187 3.055592 9 C 3.145284 2.671723 4.035619 3.451332 3.196046 10 C 2.675358 2.874404 3.480071 2.781765 3.571776 11 H 4.036742 3.476431 5.000519 4.169924 4.040280 12 H 3.447318 2.774091 4.163854 4.026216 2.920427 13 H 3.203521 3.574462 4.048623 2.933352 4.425671 14 C 2.012026 2.666541 2.452395 2.390763 3.192997 15 H 2.456705 3.476342 2.632264 2.555510 4.040000 16 H 2.370642 2.748689 2.528205 3.094524 2.896038 6 7 8 9 10 6 C 0.000000 7 H 1.075803 0.000000 8 H 1.073758 1.801000 0.000000 9 C 2.013482 2.456412 2.378909 0.000000 10 C 2.669649 3.477677 2.758275 1.389094 0.000000 11 H 2.452275 2.629345 2.536646 1.076214 2.130070 12 H 2.390194 2.553560 3.099472 1.074050 2.125815 13 H 3.196625 4.041570 2.907162 2.121383 1.075707 14 C 3.136165 4.032548 3.426725 2.410392 1.389338 15 H 4.033255 5.000759 4.152404 3.378283 2.132093 16 H 3.422902 4.147859 3.991185 2.695106 2.124489 11 12 13 14 15 11 H 0.000000 12 H 1.801066 0.000000 13 H 2.437200 3.054588 0.000000 14 C 3.377175 2.702676 2.122850 0.000000 15 H 4.253004 3.752028 2.444245 1.075725 0.000000 16 H 3.747777 2.543434 3.056319 1.073998 1.801781 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 1.040416 1.151609 0.256884 2 6 0 1.406825 -0.077332 -0.277196 3 1 0 1.417010 2.050496 -0.199685 4 1 0 0.896747 1.231686 1.318451 5 1 0 1.801523 -0.100495 -1.277675 6 6 0 0.903371 -1.256134 0.258515 7 1 0 1.182205 -2.195348 -0.185872 8 1 0 0.735056 -1.310364 1.317611 9 6 0 -1.039776 -1.150595 -0.258351 10 6 0 -1.409541 0.076961 0.276404 11 1 0 -1.415450 -2.051539 0.194865 12 1 0 -0.891846 -1.228734 -1.319291 13 1 0 -1.808119 0.097495 1.275333 14 6 0 -0.902403 1.255878 -0.255784 15 1 0 -1.182592 2.195079 0.187588 16 1 0 -0.727882 1.309403 -1.314155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5970272 4.0526020 2.4800052 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0269331743 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.619255340 A.U. after 14 cycles Convg = 0.6264D-08 -V/T = 2.0016 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 0.000660514 -0.000392940 0.000121488 2 6 0.001265845 0.000520381 -0.000450645 3 1 -0.000111613 -0.000156548 -0.000073744 4 1 -0.000195805 -0.000108673 0.000115929 5 1 -0.000070985 0.000046037 -0.000047469 6 6 0.000294581 -0.000366116 0.000427178 7 1 -0.000372359 0.000231553 -0.000030986 8 1 0.000910056 -0.000099844 -0.000208273 9 6 -0.000581017 0.000080392 -0.000483341 10 6 -0.000521307 -0.000465070 0.000170541 11 1 -0.000037015 0.000031024 0.000107443 12 1 0.000176633 0.000218509 -0.000119364 13 1 0.000016929 -0.000074184 0.000190521 14 6 -0.000349451 0.000998624 -0.000107037 15 1 0.000353055 -0.000180024 0.000104539 16 1 -0.001438062 -0.000283123 0.000283219 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438062 RMS 0.000434125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000782544 RMS 0.000142884 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08789 0.00507 0.00758 0.00873 0.01329 Eigenvalues --- 0.01374 0.01530 0.02038 0.02347 0.02433 Eigenvalues --- 0.03084 0.03181 0.03500 0.03758 0.04499 Eigenvalues --- 0.04734 0.05016 0.05240 0.05871 0.06734 Eigenvalues --- 0.07172 0.07607 0.08266 0.08285 0.09210 Eigenvalues --- 0.10336 0.10899 0.12525 0.25030 0.25955 Eigenvalues --- 0.27589 0.30843 0.33011 0.33054 0.34680 Eigenvalues --- 0.39058 0.39302 0.39661 0.40074 0.40329 Eigenvalues --- 0.41138 0.50539 Eigenvectors required to have negative eigenvalues: R4 R12 D26 A7 D4 1 0.40820 -0.32914 -0.20552 -0.20278 -0.19477 R1 D11 R17 R21 R7 1 -0.18442 0.16152 0.15766 -0.15364 0.15214 RFO step: Lambda0=6.113050470D-07 Lambda=-1.01777755D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451487 RMS(Int)= 0.00001899 Iteration 2 RMS(Cart)= 0.00001512 RMS(Int)= 0.00000985 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62515 0.00035 0.00000 -0.00058 -0.00059 2.62456 R2 2.03378 -0.00013 0.00000 -0.00026 -0.00026 2.03352 R3 2.03001 -0.00006 0.00000 0.00010 0.00010 2.03011 R4 3.80218 0.00018 0.00000 0.01335 0.01336 3.81554 R5 4.47986 0.00043 0.00000 0.03094 0.03094 4.51080 R6 2.03291 0.00005 0.00000 0.00020 0.00020 2.03311 R7 2.62531 -0.00002 0.00000 0.00087 0.00086 2.62617 R8 5.19427 0.00078 0.00000 0.03902 0.03902 5.23329 R9 4.51789 0.00003 0.00000 0.00292 0.00292 4.52081 R10 2.03297 0.00006 0.00000 0.00071 0.00072 2.03369 R11 2.02911 0.00010 0.00000 0.00126 0.00126 2.03037 R12 3.80493 0.00023 0.00000 0.01130 0.01130 3.81623 R13 4.51681 0.00009 0.00000 0.01053 0.01053 4.52734 R14 4.64195 0.00000 0.00000 0.00937 0.00936 4.65131 R15 4.49549 0.00033 0.00000 0.02331 0.02331 4.51880 R16 5.21238 0.00046 0.00000 0.03182 0.03182 5.24421 R17 2.62501 0.00038 0.00000 0.00135 0.00134 2.62635 R18 2.03375 -0.00011 0.00000 -0.00021 -0.00021 2.03354 R19 2.02966 0.00006 0.00000 0.00068 0.00068 2.03034 R20 2.03279 0.00007 0.00000 0.00029 0.00029 2.03308 R21 2.62547 0.00016 0.00000 -0.00050 -0.00049 2.62498 R22 2.03282 0.00011 0.00000 0.00035 0.00035 2.03317 R23 2.02956 -0.00019 0.00000 0.00018 0.00020 2.02976 A1 2.07543 0.00001 0.00000 0.00153 0.00152 2.07695 A2 2.07276 0.00016 0.00000 0.00146 0.00145 2.07421 A3 1.77478 0.00009 0.00000 0.00143 0.00144 1.77622 A4 1.98643 -0.00010 0.00000 0.00035 0.00035 1.98677 A5 1.75840 -0.00016 0.00000 -0.00224 -0.00225 1.75615 A6 1.49500 -0.00007 0.00000 -0.00161 -0.00161 1.49339 A7 2.15337 -0.00017 0.00000 -0.00971 -0.00971 2.14365 A8 2.06391 0.00007 0.00000 -0.00163 -0.00164 2.06228 A9 2.10228 -0.00016 0.00000 0.00200 0.00200 2.10428 A10 2.06384 0.00006 0.00000 -0.00122 -0.00122 2.06262 A11 1.51572 0.00007 0.00000 -0.00113 -0.00112 1.51460 A12 1.86723 -0.00007 0.00000 -0.00016 -0.00015 1.86708 A13 2.08010 -0.00010 0.00000 -0.00315 -0.00316 2.07694 A14 2.07146 0.00001 0.00000 0.00187 0.00185 2.07331 A15 1.77856 0.00009 0.00000 -0.00122 -0.00123 1.77733 A16 1.57871 0.00010 0.00000 0.00097 0.00097 1.57967 A17 1.98665 0.00010 0.00000 -0.00149 -0.00148 1.98516 A18 1.50274 -0.00021 0.00000 -0.00320 -0.00320 1.49954 A19 2.13406 0.00005 0.00000 0.00581 0.00580 2.13986 A20 1.29132 -0.00002 0.00000 -0.00853 -0.00852 1.28280 A21 1.77664 -0.00003 0.00000 0.00086 0.00087 1.77751 A22 1.75676 0.00001 0.00000 -0.00163 -0.00164 1.75512 A23 0.76269 0.00003 0.00000 -0.00275 -0.00274 0.75995 A24 2.22092 0.00000 0.00000 0.00003 0.00003 2.22095 A25 1.51805 0.00005 0.00000 0.00175 0.00174 1.51980 A26 1.44407 -0.00016 0.00000 -0.00258 -0.00257 1.44150 A27 1.49595 -0.00001 0.00000 -0.00287 -0.00286 1.49310 A28 2.14927 -0.00011 0.00000 -0.00316 -0.00317 2.14609 A29 2.07688 -0.00002 0.00000 -0.00025 -0.00025 2.07663 A30 2.07284 0.00009 0.00000 0.00063 0.00062 2.07347 A31 1.98576 -0.00001 0.00000 0.00002 0.00002 1.98578 A32 1.51792 0.00005 0.00000 -0.00257 -0.00256 1.51536 A33 1.86249 0.00000 0.00000 0.00243 0.00243 1.86493 A34 2.06348 0.00010 0.00000 -0.00004 -0.00005 2.06343 A35 2.10046 -0.00002 0.00000 0.00174 0.00175 2.10220 A36 2.06549 -0.00009 0.00000 -0.00269 -0.00269 2.06280 A37 1.78328 -0.00011 0.00000 -0.00357 -0.00359 1.77969 A38 1.76372 -0.00010 0.00000 -0.00708 -0.00710 1.75662 A39 1.58468 -0.00009 0.00000 -0.00322 -0.00324 1.58144 A40 1.50420 -0.00015 0.00000 -0.00904 -0.00904 1.49516 A41 2.12598 0.00020 0.00000 0.01062 0.01060 2.13659 A42 2.08048 -0.00009 0.00000 -0.00229 -0.00232 2.07816 A43 2.07041 0.00006 0.00000 0.00354 0.00353 2.07394 A44 1.98775 0.00003 0.00000 -0.00113 -0.00110 1.98665 A45 1.29667 -0.00007 0.00000 -0.01098 -0.01097 1.28570 D1 -0.31212 -0.00002 0.00000 -0.00225 -0.00225 -0.31437 D2 -3.10335 0.00007 0.00000 0.00073 0.00073 -3.10263 D3 -2.86081 -0.00011 0.00000 -0.00838 -0.00839 -2.86919 D4 0.63114 -0.00001 0.00000 -0.00541 -0.00541 0.62573 D5 1.59692 -0.00015 0.00000 -0.00339 -0.00340 1.59352 D6 -1.19431 -0.00006 0.00000 -0.00042 -0.00042 -1.19474 D7 0.95892 0.00017 0.00000 0.00012 0.00012 0.95904 D8 3.11292 0.00000 0.00000 -0.00646 -0.00643 3.10649 D9 3.10230 0.00015 0.00000 0.00147 0.00146 3.10376 D10 -1.02687 -0.00002 0.00000 -0.00512 -0.00510 -1.03197 D11 3.11626 -0.00021 0.00000 -0.00565 -0.00565 3.11060 D12 -0.61165 -0.00016 0.00000 -0.01121 -0.01121 -0.62286 D13 1.19859 -0.00004 0.00000 -0.00255 -0.00255 1.19603 D14 1.61900 -0.00003 0.00000 -0.00263 -0.00263 1.61636 D15 0.32501 -0.00012 0.00000 -0.00260 -0.00260 0.32241 D16 2.88029 -0.00006 0.00000 -0.00815 -0.00816 2.87213 D17 -1.59266 0.00005 0.00000 0.00050 0.00050 -1.59216 D18 -1.17225 0.00007 0.00000 0.00043 0.00042 -1.17183 D19 1.99474 -0.00006 0.00000 -0.00447 -0.00446 1.99028 D20 -1.73317 0.00000 0.00000 -0.01003 -0.01002 -1.74318 D21 0.07707 0.00011 0.00000 -0.00137 -0.00136 0.07571 D22 0.49748 0.00013 0.00000 -0.00145 -0.00144 0.49604 D23 -3.09427 0.00004 0.00000 -0.00068 -0.00068 -3.09495 D24 1.11882 -0.00003 0.00000 0.00097 0.00097 1.11979 D25 1.38211 0.00009 0.00000 0.00359 0.00360 1.38571 D26 -2.31582 0.00007 0.00000 -0.00230 -0.00230 -2.31812 D27 -0.55288 -0.00010 0.00000 -0.00427 -0.00429 -0.55717 D28 -0.96287 -0.00002 0.00000 0.00321 0.00322 -0.95964 D29 -3.10788 0.00002 0.00000 0.00378 0.00379 -3.10409 D30 3.08812 0.00012 0.00000 0.00581 0.00581 3.09393 D31 -1.12304 0.00004 0.00000 0.00243 0.00243 -1.12061 D32 -1.59808 0.00005 0.00000 0.00589 0.00590 -1.59218 D33 1.19157 0.00000 0.00000 0.00221 0.00222 1.19379 D34 -1.61300 -0.00001 0.00000 0.00193 0.00193 -1.61107 D35 1.17665 -0.00006 0.00000 -0.00175 -0.00175 1.17491 D36 0.31079 0.00003 0.00000 0.00437 0.00437 0.31516 D37 3.10045 -0.00001 0.00000 0.00069 0.00069 3.10114 D38 2.86082 0.00014 0.00000 0.00510 0.00511 2.86593 D39 -0.63271 0.00009 0.00000 0.00143 0.00143 -0.63128 D40 -0.07382 -0.00010 0.00000 -0.00193 -0.00194 -0.07576 D41 -0.49491 -0.00009 0.00000 -0.00196 -0.00196 -0.49687 D42 -1.99717 0.00013 0.00000 0.01015 0.01014 -1.98703 D43 1.72960 0.00012 0.00000 0.01028 0.01029 1.73988 D44 -1.19285 -0.00007 0.00000 -0.00140 -0.00140 -1.19425 D45 -1.61393 -0.00006 0.00000 -0.00142 -0.00142 -1.61535 D46 -3.11619 0.00016 0.00000 0.01068 0.01068 -3.10551 D47 0.61058 0.00015 0.00000 0.01082 0.01082 0.62140 D48 1.59641 -0.00008 0.00000 -0.00456 -0.00456 1.59185 D49 1.17532 -0.00007 0.00000 -0.00458 -0.00457 1.17075 D50 -0.32694 0.00015 0.00000 0.00752 0.00752 -0.31941 D51 -2.88336 0.00014 0.00000 0.00766 0.00767 -2.87569 D52 0.55502 0.00004 0.00000 0.00261 0.00266 0.55768 D53 -1.38098 -0.00005 0.00000 -0.00457 -0.00459 -1.38558 D54 2.31605 -0.00002 0.00000 -0.00396 -0.00395 2.31209 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.029161 0.001800 NO RMS Displacement 0.004517 0.001200 NO Predicted change in Energy=-5.092569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009628 -0.269231 1.024589 2 6 0 0.301251 0.468311 -0.110452 3 1 0 -0.045733 0.229753 1.977315 4 1 0 0.313021 -1.292292 1.082326 5 1 0 0.207475 1.538983 -0.061702 6 6 0 0.311692 -0.133196 -1.363197 7 1 0 0.527811 0.468329 -2.229006 8 1 0 0.651203 -1.149151 -1.446607 9 6 0 -1.648318 -0.525699 -1.650477 10 6 0 -1.960543 -1.264786 -0.515655 11 1 0 -1.612050 -1.023971 -2.603582 12 1 0 -1.973932 0.496553 -1.708210 13 1 0 -1.867070 -2.335482 -0.564109 14 6 0 -1.968879 -0.662809 0.736180 15 1 0 -2.180814 -1.263130 1.603518 16 1 0 -2.304711 0.354019 0.819666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388860 0.000000 3 H 1.076093 2.129807 0.000000 4 H 1.074286 2.126636 1.801758 0.000000 5 H 2.120566 1.075876 2.436347 3.055497 0.000000 6 C 2.413146 1.389709 3.379128 2.706305 2.121540 7 H 3.379159 2.130635 4.251942 3.756440 2.438467 8 H 2.705137 2.126961 3.756373 2.555457 3.056293 9 C 3.147548 2.675922 4.037309 3.450034 3.198607 10 C 2.677601 2.878112 3.480667 2.779100 3.573163 11 H 4.037451 3.478983 5.000979 4.166990 4.042345 12 H 3.451537 2.780303 4.168001 4.027060 2.925096 13 H 3.200538 3.573329 4.044321 2.924344 4.423531 14 C 2.019095 2.673894 2.456740 2.392307 3.197033 15 H 2.457039 3.477963 2.631919 2.547883 4.040881 16 H 2.387015 2.769335 2.541373 3.103523 2.914108 6 7 8 9 10 6 C 0.000000 7 H 1.076181 0.000000 8 H 1.074425 1.801005 0.000000 9 C 2.019463 2.461367 2.391245 0.000000 10 C 2.676168 3.482983 2.775115 1.389804 0.000000 11 H 2.456179 2.635578 2.544911 1.076103 2.130464 12 H 2.395766 2.555532 3.109359 1.074410 2.127130 13 H 3.199314 4.045824 2.920253 2.122113 1.075861 14 C 3.144658 4.037978 3.444694 2.411989 1.389077 15 H 4.036178 5.002284 4.163721 3.378734 2.130590 16 H 3.442068 4.163010 4.016583 2.703028 2.126514 11 12 13 14 15 11 H 0.000000 12 H 1.801290 0.000000 13 H 2.438144 3.056274 0.000000 14 C 3.378132 2.705400 2.121073 0.000000 15 H 4.252103 3.755906 2.438643 1.075907 0.000000 16 H 3.754632 2.553407 3.056106 1.074101 1.801374 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 0.994386 1.192801 0.256436 2 6 0 1.411087 -0.019650 -0.277655 3 1 0 1.331586 2.107244 -0.199707 4 1 0 0.842920 1.267043 1.317396 5 1 0 1.802952 -0.025220 -1.279613 6 6 0 0.958731 -1.220081 0.256789 7 1 0 1.274961 -2.144318 -0.194821 8 1 0 0.802861 -1.288099 1.317670 9 6 0 -0.994047 -1.192452 -0.257141 10 6 0 -1.412649 0.020078 0.277741 11 1 0 -1.330851 -2.107338 0.198432 12 1 0 -0.845559 -1.266206 -1.318681 13 1 0 -1.804746 0.025985 1.279590 14 6 0 -0.958368 1.219273 -0.256203 15 1 0 -1.270124 2.144331 0.196182 16 1 0 -0.798847 1.286772 -1.316246 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905191 4.0363057 2.4724798 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7810911025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687468. SCF Done: E(RHF) = -231.619314473 A.U. after 12 cycles Convg = 0.2146D-08 -V/T = 2.0017 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 0.000360621 -0.000257511 -0.000085094 2 6 0.000311434 0.000368396 -0.000181303 3 1 -0.000059468 -0.000048715 -0.000072347 4 1 -0.000102503 -0.000004770 0.000053435 5 1 0.000035032 0.000015215 -0.000060285 6 6 0.000057301 -0.000194813 0.000252769 7 1 -0.000443455 0.000008925 0.000060948 8 1 -0.000008512 0.000081005 -0.000004582 9 6 0.000025921 -0.000087866 -0.000076781 10 6 0.000189601 -0.000025722 0.000047395 11 1 -0.000044262 0.000007790 0.000053444 12 1 0.000357685 0.000019803 0.000025676 13 1 -0.000009187 0.000017310 -0.000046477 14 6 -0.000416770 0.000174651 -0.000052329 15 1 0.000093146 -0.000069375 0.000025921 16 1 -0.000346584 -0.000004323 0.000059609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443455 RMS 0.000167418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000234093 RMS 0.000062463 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08784 0.00492 0.00757 0.00872 0.01188 Eigenvalues --- 0.01329 0.01560 0.02033 0.02348 0.02429 Eigenvalues --- 0.03083 0.03181 0.03497 0.03756 0.04465 Eigenvalues --- 0.04721 0.05009 0.05233 0.05834 0.06724 Eigenvalues --- 0.07162 0.07599 0.08262 0.08274 0.09196 Eigenvalues --- 0.10303 0.10892 0.12452 0.24999 0.25931 Eigenvalues --- 0.27575 0.30834 0.32974 0.33047 0.34663 Eigenvalues --- 0.39058 0.39300 0.39657 0.40063 0.40328 Eigenvalues --- 0.41113 0.50529 Eigenvectors required to have negative eigenvalues: R4 R12 D26 A7 D4 1 0.40660 -0.33039 -0.20589 -0.20099 -0.19439 R1 D11 R17 R21 R7 1 -0.18420 0.16191 0.15748 -0.15341 0.15191 RFO step: Lambda0=8.250620630D-08 Lambda=-1.10045631D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154652 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62456 0.00010 0.00000 -0.00012 -0.00013 2.62444 R2 2.03352 -0.00008 0.00000 -0.00018 -0.00018 2.03334 R3 2.03011 -0.00004 0.00000 -0.00017 -0.00017 2.02994 R4 3.81554 0.00010 0.00000 0.00588 0.00588 3.82142 R5 4.51080 0.00016 0.00000 0.00771 0.00771 4.51852 R6 2.03311 0.00001 0.00000 -0.00007 -0.00007 2.03304 R7 2.62617 -0.00014 0.00000 0.00006 0.00006 2.62623 R8 5.23329 0.00023 0.00000 0.01020 0.01020 5.24349 R9 4.52081 0.00000 0.00000 0.00062 0.00062 4.52142 R10 2.03369 -0.00005 0.00000 -0.00010 -0.00010 2.03359 R11 2.03037 -0.00004 0.00000 -0.00010 -0.00010 2.03027 R12 3.81623 0.00001 0.00000 0.00264 0.00264 3.81887 R13 4.52734 -0.00016 0.00000 -0.00048 -0.00048 4.52686 R14 4.65131 -0.00017 0.00000 -0.00319 -0.00319 4.64812 R15 4.51880 -0.00004 0.00000 0.00569 0.00569 4.52449 R16 5.24421 0.00000 0.00000 0.00616 0.00616 5.25037 R17 2.62635 -0.00008 0.00000 -0.00054 -0.00054 2.62581 R18 2.03354 -0.00005 0.00000 -0.00020 -0.00020 2.03334 R19 2.03034 -0.00002 0.00000 -0.00024 -0.00024 2.03010 R20 2.03308 -0.00002 0.00000 0.00006 0.00006 2.03314 R21 2.62498 -0.00006 0.00000 -0.00085 -0.00085 2.62412 R22 2.03317 0.00004 0.00000 0.00004 0.00004 2.03321 R23 2.02976 -0.00001 0.00000 0.00013 0.00012 2.02988 A1 2.07695 -0.00004 0.00000 0.00019 0.00018 2.07714 A2 2.07421 0.00013 0.00000 0.00130 0.00129 2.07550 A3 1.77622 0.00005 0.00000 0.00094 0.00094 1.77716 A4 1.98677 -0.00005 0.00000 -0.00008 -0.00008 1.98669 A5 1.75615 -0.00008 0.00000 -0.00089 -0.00089 1.75526 A6 1.49339 -0.00004 0.00000 -0.00055 -0.00055 1.49284 A7 2.14365 -0.00007 0.00000 -0.00367 -0.00367 2.13999 A8 2.06228 0.00010 0.00000 0.00090 0.00090 2.06318 A9 2.10428 -0.00016 0.00000 -0.00080 -0.00080 2.10348 A10 2.06262 0.00005 0.00000 0.00013 0.00013 2.06275 A11 1.51460 0.00005 0.00000 0.00202 0.00202 1.51662 A12 1.86708 -0.00006 0.00000 -0.00091 -0.00091 1.86617 A13 2.07694 -0.00006 0.00000 -0.00058 -0.00058 2.07637 A14 2.07331 0.00005 0.00000 0.00112 0.00112 2.07443 A15 1.77733 0.00005 0.00000 0.00048 0.00048 1.77781 A16 1.57967 0.00002 0.00000 0.00020 0.00020 1.57988 A17 1.98516 0.00004 0.00000 -0.00002 -0.00002 1.98515 A18 1.49954 -0.00011 0.00000 -0.00362 -0.00362 1.49592 A19 2.13986 0.00001 0.00000 0.00197 0.00197 2.14182 A20 1.28280 0.00000 0.00000 -0.00240 -0.00240 1.28040 A21 1.77751 0.00003 0.00000 -0.00055 -0.00055 1.77696 A22 1.75512 0.00002 0.00000 0.00019 0.00019 1.75531 A23 0.75995 0.00001 0.00000 -0.00019 -0.00019 0.75976 A24 2.22095 0.00004 0.00000 0.00002 0.00002 2.22097 A25 1.51980 0.00003 0.00000 0.00050 0.00050 1.52030 A26 1.44150 -0.00011 0.00000 -0.00226 -0.00226 1.43924 A27 1.49310 0.00000 0.00000 -0.00013 -0.00013 1.49296 A28 2.14609 -0.00010 0.00000 -0.00245 -0.00245 2.14365 A29 2.07663 -0.00003 0.00000 0.00017 0.00017 2.07680 A30 2.07347 0.00003 0.00000 0.00003 0.00002 2.07349 A31 1.98578 0.00003 0.00000 0.00091 0.00091 1.98669 A32 1.51536 -0.00001 0.00000 -0.00319 -0.00319 1.51217 A33 1.86493 0.00002 0.00000 0.00199 0.00199 1.86692 A34 2.06343 -0.00005 0.00000 -0.00175 -0.00175 2.06168 A35 2.10220 0.00002 0.00000 0.00138 0.00138 2.10359 A36 2.06280 0.00003 0.00000 0.00003 0.00003 2.06283 A37 1.77969 -0.00008 0.00000 -0.00236 -0.00236 1.77733 A38 1.75662 0.00001 0.00000 -0.00277 -0.00277 1.75385 A39 1.58144 -0.00006 0.00000 -0.00191 -0.00191 1.57953 A40 1.49516 -0.00003 0.00000 -0.00353 -0.00353 1.49163 A41 2.13659 0.00003 0.00000 0.00133 0.00132 2.13791 A42 2.07816 -0.00003 0.00000 0.00000 0.00000 2.07816 A43 2.07394 0.00000 0.00000 0.00105 0.00105 2.07499 A44 1.98665 0.00005 0.00000 0.00112 0.00112 1.98777 A45 1.28570 0.00002 0.00000 -0.00131 -0.00131 1.28439 D1 -0.31437 0.00000 0.00000 0.00150 0.00150 -0.31286 D2 -3.10263 0.00003 0.00000 0.00073 0.00073 -3.10190 D3 -2.86919 -0.00005 0.00000 -0.00104 -0.00104 -2.87024 D4 0.62573 -0.00002 0.00000 -0.00182 -0.00182 0.62391 D5 1.59352 -0.00008 0.00000 0.00111 0.00111 1.59463 D6 -1.19474 -0.00005 0.00000 0.00033 0.00033 -1.19441 D7 0.95904 0.00010 0.00000 0.00011 0.00010 0.95914 D8 3.10649 0.00004 0.00000 -0.00178 -0.00178 3.10471 D9 3.10376 0.00004 0.00000 0.00031 0.00031 3.10407 D10 -1.03197 -0.00002 0.00000 -0.00158 -0.00158 -1.03355 D11 3.11060 -0.00012 0.00000 -0.00476 -0.00476 3.10584 D12 -0.62286 -0.00005 0.00000 -0.00381 -0.00381 -0.62667 D13 1.19603 -0.00001 0.00000 -0.00074 -0.00074 1.19530 D14 1.61636 0.00000 0.00000 -0.00075 -0.00075 1.61561 D15 0.32241 -0.00010 0.00000 -0.00569 -0.00569 0.31672 D16 2.87213 -0.00003 0.00000 -0.00474 -0.00474 2.86739 D17 -1.59216 0.00000 0.00000 -0.00167 -0.00167 -1.59382 D18 -1.17183 0.00001 0.00000 -0.00168 -0.00168 -1.17351 D19 1.99028 -0.00006 0.00000 -0.00376 -0.00376 1.98652 D20 -1.74318 0.00001 0.00000 -0.00281 -0.00281 -1.74599 D21 0.07571 0.00004 0.00000 0.00026 0.00026 0.07597 D22 0.49604 0.00005 0.00000 0.00025 0.00025 0.49629 D23 -3.09495 -0.00001 0.00000 -0.00011 -0.00011 -3.09506 D24 1.11979 -0.00006 0.00000 -0.00079 -0.00079 1.11900 D25 1.38571 0.00008 0.00000 0.00191 0.00191 1.38762 D26 -2.31812 0.00011 0.00000 0.00261 0.00261 -2.31551 D27 -0.55717 0.00000 0.00000 -0.00105 -0.00105 -0.55822 D28 -0.95964 -0.00005 0.00000 0.00014 0.00014 -0.95950 D29 -3.10409 -0.00003 0.00000 0.00008 0.00009 -3.10401 D30 3.09393 -0.00003 0.00000 0.00137 0.00138 3.09530 D31 -1.12061 0.00000 0.00000 0.00060 0.00060 -1.12001 D32 -1.59218 -0.00001 0.00000 0.00320 0.00320 -1.58898 D33 1.19379 0.00001 0.00000 0.00214 0.00214 1.19593 D34 -1.61107 -0.00003 0.00000 0.00218 0.00218 -1.60889 D35 1.17491 -0.00001 0.00000 0.00111 0.00112 1.17602 D36 0.31516 0.00001 0.00000 0.00314 0.00314 0.31830 D37 3.10114 0.00003 0.00000 0.00208 0.00208 3.10322 D38 2.86593 0.00007 0.00000 0.00545 0.00545 2.87137 D39 -0.63128 0.00009 0.00000 0.00438 0.00438 -0.62690 D40 -0.07576 -0.00001 0.00000 -0.00010 -0.00010 -0.07586 D41 -0.49687 -0.00002 0.00000 -0.00026 -0.00026 -0.49713 D42 -1.98703 0.00005 0.00000 0.00484 0.00484 -1.98219 D43 1.73988 -0.00001 0.00000 0.00048 0.00048 1.74036 D44 -1.19425 -0.00001 0.00000 -0.00134 -0.00134 -1.19559 D45 -1.61535 -0.00001 0.00000 -0.00150 -0.00150 -1.61685 D46 -3.10551 0.00005 0.00000 0.00361 0.00361 -3.10191 D47 0.62140 -0.00001 0.00000 -0.00076 -0.00076 0.62064 D48 1.59185 0.00000 0.00000 -0.00275 -0.00275 1.58910 D49 1.17075 0.00000 0.00000 -0.00291 -0.00291 1.16783 D50 -0.31941 0.00006 0.00000 0.00219 0.00219 -0.31722 D51 -2.87569 0.00000 0.00000 -0.00217 -0.00218 -2.87786 D52 0.55768 -0.00002 0.00000 0.00014 0.00014 0.55783 D53 -1.38558 0.00003 0.00000 0.00086 0.00086 -1.38472 D54 2.31209 0.00000 0.00000 -0.00292 -0.00292 2.30917 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007433 0.001800 NO RMS Displacement 0.001547 0.001200 NO Predicted change in Energy=-5.460922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009132 -0.269019 1.024220 2 6 0 0.302727 0.468462 -0.110511 3 1 0 -0.045570 0.229662 1.976984 4 1 0 0.310323 -1.292971 1.082258 5 1 0 0.211094 1.539301 -0.062188 6 6 0 0.312453 -0.133692 -1.362987 7 1 0 0.524959 0.468511 -2.229153 8 1 0 0.653901 -1.148842 -1.447615 9 6 0 -1.649003 -0.525997 -1.650486 10 6 0 -1.960825 -1.264098 -0.515263 11 1 0 -1.612987 -1.024757 -2.603223 12 1 0 -1.972721 0.496738 -1.707959 13 1 0 -1.863977 -2.334519 -0.563837 14 6 0 -1.971669 -0.662508 0.736239 15 1 0 -2.180156 -1.264015 1.603617 16 1 0 -2.308644 0.353948 0.820499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388794 0.000000 3 H 1.075997 2.129782 0.000000 4 H 1.074197 2.127299 1.801557 0.000000 5 H 2.121038 1.075838 2.437058 3.056365 0.000000 6 C 2.412569 1.389742 3.378701 2.706133 2.121617 7 H 3.378408 2.130266 4.251370 3.756904 2.437384 8 H 2.706228 2.127638 3.757315 2.557161 3.056403 9 C 3.147899 2.677634 4.037395 3.448927 3.201267 10 C 2.677554 2.879107 3.480060 2.776872 3.575131 11 H 4.037553 3.480413 5.000866 4.165793 4.044568 12 H 3.450633 2.780342 4.167019 4.025004 2.926525 13 H 3.198228 3.571668 4.041955 2.919252 4.423127 14 C 2.022206 2.677490 2.458714 2.392635 3.201547 15 H 2.457450 3.479141 2.631907 2.544630 4.043707 16 H 2.391098 2.774735 2.544487 3.104811 2.921178 6 7 8 9 10 6 C 0.000000 7 H 1.076127 0.000000 8 H 1.074374 1.800906 0.000000 9 C 2.020858 2.459677 2.394256 0.000000 10 C 2.676611 3.481160 2.778374 1.389518 0.000000 11 H 2.457539 2.634500 2.547471 1.075996 2.130224 12 H 2.395510 2.551636 3.110444 1.074283 2.126784 13 H 3.196737 4.041939 2.920035 2.120795 1.075890 14 C 3.147000 4.038056 3.449544 2.412302 1.388626 15 H 4.036269 5.000942 4.165952 3.378755 2.130201 16 H 3.446093 4.164470 4.022362 2.704663 2.126808 11 12 13 14 15 11 H 0.000000 12 H 1.801626 0.000000 13 H 2.436713 3.055627 0.000000 14 C 3.378148 2.705171 2.120711 0.000000 15 H 4.251639 3.756303 2.437992 1.075929 0.000000 16 H 3.755881 2.554669 3.056464 1.074167 1.802107 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 0.983842 1.201507 0.256429 2 6 0 1.412476 -0.006597 -0.277899 3 1 0 1.311741 2.119354 -0.199433 4 1 0 0.829154 1.274704 1.316907 5 1 0 1.805678 -0.008827 -1.279305 6 6 0 0.970861 -1.211027 0.256617 7 1 0 1.292519 -2.131972 -0.197748 8 1 0 0.818170 -1.282433 1.317685 9 6 0 -0.983631 -1.201569 -0.256937 10 6 0 -1.412429 0.007054 0.277968 11 1 0 -1.311933 -2.119326 0.198811 12 1 0 -0.833171 -1.273547 -1.318193 13 1 0 -1.800858 0.008291 1.281293 14 6 0 -0.972198 1.210707 -0.256541 15 1 0 -1.289804 2.132255 0.198978 16 1 0 -0.815023 1.281057 -1.316816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903642 4.0316068 2.4708576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7360725392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687468. SCF Done: E(RHF) = -231.619320164 A.U. after 11 cycles Convg = 0.3258D-08 -V/T = 2.0017 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 0.000411744 0.000105365 -0.000017539 2 6 0.000077758 -0.000064839 0.000036602 3 1 -0.000043075 -0.000018349 -0.000002198 4 1 -0.000012659 -0.000010940 -0.000037414 5 1 -0.000077761 -0.000005637 -0.000000730 6 6 -0.000234406 0.000008235 -0.000152599 7 1 -0.000179267 -0.000000447 0.000037423 8 1 -0.000183358 -0.000006411 0.000060575 9 6 0.000463948 0.000194362 -0.000005481 10 6 0.000180737 -0.000324041 0.000091368 11 1 -0.000000883 0.000021749 0.000001534 12 1 0.000186074 0.000061416 -0.000065634 13 1 -0.000162333 -0.000021048 0.000058650 14 6 -0.000175889 0.000101091 -0.000047810 15 1 -0.000043037 0.000013934 -0.000009130 16 1 -0.000207594 -0.000054440 0.000052383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463948 RMS 0.000138332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202917 RMS 0.000048252 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08958 0.00624 0.00707 0.00844 0.01125 Eigenvalues --- 0.01447 0.01594 0.02059 0.02349 0.02437 Eigenvalues --- 0.03084 0.03182 0.03519 0.03560 0.04370 Eigenvalues --- 0.04742 0.05008 0.05241 0.05758 0.06721 Eigenvalues --- 0.07144 0.07612 0.08259 0.08268 0.09178 Eigenvalues --- 0.10305 0.10940 0.12341 0.24992 0.25940 Eigenvalues --- 0.27577 0.30839 0.32975 0.33057 0.34669 Eigenvalues --- 0.39058 0.39302 0.39657 0.40055 0.40327 Eigenvalues --- 0.41111 0.50521 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 D26 1 0.42385 -0.31854 -0.21188 -0.19841 -0.19743 R1 R5 R17 R21 R7 1 -0.18492 0.17364 0.15726 -0.15422 0.15151 RFO step: Lambda0=8.241838023D-07 Lambda=-6.41686735D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00136138 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62444 -0.00008 0.00000 -0.00037 -0.00038 2.62406 R2 2.03334 -0.00001 0.00000 -0.00010 -0.00010 2.03324 R3 2.02994 -0.00001 0.00000 -0.00011 -0.00011 2.02983 R4 3.82142 0.00013 0.00000 -0.00011 -0.00011 3.82130 R5 4.51852 0.00010 0.00000 0.00881 0.00881 4.52733 R6 2.03304 0.00000 0.00000 0.00006 0.00006 2.03310 R7 2.62623 0.00000 0.00000 -0.00046 -0.00046 2.62577 R8 5.24349 0.00008 0.00000 0.00803 0.00803 5.25152 R9 4.52142 0.00005 0.00000 0.00076 0.00076 4.52218 R10 2.03359 0.00000 0.00000 -0.00010 -0.00010 2.03349 R11 2.03027 0.00004 0.00000 0.00003 0.00003 2.03030 R12 3.81887 -0.00015 0.00000 0.00082 0.00082 3.81969 R13 4.52686 -0.00015 0.00000 -0.00165 -0.00165 4.52521 R14 4.64812 -0.00015 0.00000 -0.00315 -0.00315 4.64497 R15 4.52449 -0.00012 0.00000 0.00025 0.00025 4.52474 R16 5.25037 -0.00002 0.00000 0.00252 0.00252 5.25289 R17 2.62581 0.00020 0.00000 0.00049 0.00049 2.62630 R18 2.03334 -0.00001 0.00000 0.00001 0.00001 2.03335 R19 2.03010 0.00005 0.00000 0.00024 0.00024 2.03034 R20 2.03314 0.00000 0.00000 -0.00012 -0.00012 2.03302 R21 2.62412 0.00000 0.00000 0.00067 0.00067 2.62479 R22 2.03321 -0.00001 0.00000 0.00014 0.00014 2.03335 R23 2.02988 -0.00004 0.00000 0.00011 0.00012 2.03000 A1 2.07714 0.00001 0.00000 0.00085 0.00085 2.07799 A2 2.07550 0.00001 0.00000 -0.00005 -0.00006 2.07545 A3 1.77716 0.00000 0.00000 -0.00058 -0.00058 1.77657 A4 1.98669 0.00001 0.00000 0.00033 0.00033 1.98703 A5 1.75526 -0.00002 0.00000 -0.00198 -0.00198 1.75328 A6 1.49284 -0.00001 0.00000 -0.00138 -0.00137 1.49147 A7 2.13999 -0.00006 0.00000 -0.00072 -0.00072 2.13927 A8 2.06318 -0.00002 0.00000 -0.00091 -0.00091 2.06227 A9 2.10348 0.00004 0.00000 0.00066 0.00066 2.10414 A10 2.06275 -0.00002 0.00000 -0.00045 -0.00045 2.06230 A11 1.51662 0.00000 0.00000 -0.00320 -0.00319 1.51342 A12 1.86617 -0.00001 0.00000 0.00067 0.00067 1.86684 A13 2.07637 -0.00002 0.00000 0.00091 0.00091 2.07728 A14 2.07443 -0.00006 0.00000 -0.00003 -0.00003 2.07440 A15 1.77781 0.00001 0.00000 -0.00103 -0.00103 1.77678 A16 1.57988 0.00002 0.00000 -0.00043 -0.00043 1.57945 A17 1.98515 0.00008 0.00000 0.00118 0.00118 1.98633 A18 1.49592 -0.00005 0.00000 -0.00304 -0.00304 1.49288 A19 2.14182 0.00003 0.00000 -0.00006 -0.00006 2.14176 A20 1.28040 0.00004 0.00000 0.00019 0.00019 1.28060 A21 1.77696 0.00004 0.00000 0.00087 0.00087 1.77783 A22 1.75531 -0.00002 0.00000 0.00018 0.00018 1.75549 A23 0.75976 0.00005 0.00000 0.00057 0.00057 0.76033 A24 2.22097 0.00005 0.00000 0.00136 0.00136 2.22233 A25 1.52030 -0.00002 0.00000 0.00020 0.00020 1.52050 A26 1.43924 -0.00006 0.00000 -0.00234 -0.00234 1.43690 A27 1.49296 -0.00001 0.00000 0.00010 0.00010 1.49306 A28 2.14365 0.00000 0.00000 -0.00157 -0.00157 2.14208 A29 2.07680 -0.00002 0.00000 -0.00027 -0.00027 2.07654 A30 2.07349 0.00007 0.00000 0.00113 0.00113 2.07463 A31 1.98669 -0.00004 0.00000 -0.00067 -0.00067 1.98602 A32 1.51217 0.00007 0.00000 0.00374 0.00374 1.51591 A33 1.86692 0.00000 0.00000 -0.00038 -0.00038 1.86654 A34 2.06168 0.00009 0.00000 0.00184 0.00184 2.06352 A35 2.10359 -0.00009 0.00000 -0.00099 -0.00099 2.10260 A36 2.06283 0.00000 0.00000 0.00003 0.00003 2.06286 A37 1.77733 -0.00002 0.00000 -0.00019 -0.00019 1.77714 A38 1.75385 0.00003 0.00000 -0.00030 -0.00030 1.75355 A39 1.57953 -0.00003 0.00000 -0.00069 -0.00069 1.57884 A40 1.49163 0.00004 0.00000 -0.00040 -0.00040 1.49123 A41 2.13791 0.00000 0.00000 0.00499 0.00499 2.14291 A42 2.07816 -0.00002 0.00000 -0.00168 -0.00169 2.07647 A43 2.07499 0.00005 0.00000 0.00044 0.00044 2.07542 A44 1.98777 -0.00003 0.00000 -0.00127 -0.00127 1.98650 A45 1.28439 -0.00001 0.00000 -0.00441 -0.00441 1.27998 D1 -0.31286 0.00002 0.00000 -0.00172 -0.00172 -0.31459 D2 -3.10190 0.00003 0.00000 0.00057 0.00057 -3.10133 D3 -2.87024 -0.00004 0.00000 -0.00390 -0.00391 -2.87414 D4 0.62391 -0.00003 0.00000 -0.00161 -0.00161 0.62230 D5 1.59463 0.00001 0.00000 -0.00417 -0.00417 1.59046 D6 -1.19441 0.00001 0.00000 -0.00187 -0.00187 -1.19628 D7 0.95914 0.00003 0.00000 0.00141 0.00142 0.96056 D8 3.10471 0.00001 0.00000 -0.00058 -0.00059 3.10413 D9 3.10407 0.00003 0.00000 0.00139 0.00139 3.10546 D10 -1.03355 0.00001 0.00000 -0.00061 -0.00061 -1.03416 D11 3.10584 0.00000 0.00000 -0.00269 -0.00269 3.10315 D12 -0.62667 0.00003 0.00000 0.00145 0.00145 -0.62522 D13 1.19530 0.00001 0.00000 0.00045 0.00045 1.19574 D14 1.61561 0.00005 0.00000 0.00106 0.00106 1.61667 D15 0.31672 0.00001 0.00000 -0.00031 -0.00031 0.31641 D16 2.86739 0.00004 0.00000 0.00384 0.00384 2.87123 D17 -1.59382 0.00002 0.00000 0.00283 0.00283 -1.59099 D18 -1.17351 0.00006 0.00000 0.00344 0.00344 -1.17007 D19 1.98652 -0.00001 0.00000 -0.00389 -0.00389 1.98263 D20 -1.74599 0.00002 0.00000 0.00025 0.00026 -1.74574 D21 0.07597 0.00000 0.00000 -0.00075 -0.00075 0.07523 D22 0.49629 0.00004 0.00000 -0.00014 -0.00014 0.49615 D23 -3.09506 0.00000 0.00000 0.00014 0.00014 -3.09492 D24 1.11900 0.00002 0.00000 0.00155 0.00155 1.12055 D25 1.38762 -0.00002 0.00000 -0.00119 -0.00119 1.38643 D26 -2.31551 -0.00002 0.00000 0.00269 0.00269 -2.31282 D27 -0.55822 -0.00001 0.00000 -0.00048 -0.00048 -0.55870 D28 -0.95950 -0.00002 0.00000 0.00068 0.00068 -0.95882 D29 -3.10401 0.00000 0.00000 0.00059 0.00059 -3.10342 D30 3.09530 -0.00001 0.00000 -0.00007 -0.00007 3.09523 D31 -1.12001 0.00002 0.00000 0.00111 0.00111 -1.11890 D32 -1.58898 0.00001 0.00000 -0.00319 -0.00319 -1.59217 D33 1.19593 0.00003 0.00000 -0.00041 -0.00041 1.19553 D34 -1.60889 0.00001 0.00000 -0.00374 -0.00374 -1.61263 D35 1.17602 0.00003 0.00000 -0.00095 -0.00095 1.17507 D36 0.31830 0.00000 0.00000 -0.00251 -0.00251 0.31580 D37 3.10322 0.00002 0.00000 0.00028 0.00028 3.10349 D38 2.87137 -0.00001 0.00000 -0.00237 -0.00237 2.86900 D39 -0.62690 0.00001 0.00000 0.00042 0.00042 -0.62648 D40 -0.07586 -0.00003 0.00000 -0.00132 -0.00132 -0.07718 D41 -0.49713 -0.00002 0.00000 -0.00091 -0.00091 -0.49803 D42 -1.98219 -0.00004 0.00000 -0.00013 -0.00013 -1.98232 D43 1.74036 -0.00002 0.00000 0.00492 0.00493 1.74529 D44 -1.19559 0.00002 0.00000 -0.00022 -0.00022 -1.19581 D45 -1.61685 0.00003 0.00000 0.00019 0.00019 -1.61665 D46 -3.10191 0.00001 0.00000 0.00097 0.00097 -3.10094 D47 0.62064 0.00003 0.00000 0.00602 0.00603 0.62667 D48 1.58910 0.00006 0.00000 0.00293 0.00293 1.59202 D49 1.16783 0.00007 0.00000 0.00334 0.00334 1.17117 D50 -0.31722 0.00004 0.00000 0.00411 0.00411 -0.31311 D51 -2.87786 0.00006 0.00000 0.00917 0.00917 -2.86869 D52 0.55783 -0.00001 0.00000 0.00052 0.00053 0.55836 D53 -1.38472 -0.00001 0.00000 -0.00307 -0.00307 -1.38779 D54 2.30917 0.00001 0.00000 0.00191 0.00191 2.31108 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.007030 0.001800 NO RMS Displacement 0.001362 0.001200 NO Predicted change in Energy=-2.796751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008013 -0.269467 1.023926 2 6 0 0.303258 0.468063 -0.110691 3 1 0 -0.045824 0.228596 1.976899 4 1 0 0.311143 -1.293479 1.081450 5 1 0 0.208207 1.538633 -0.062253 6 6 0 0.314002 -0.133340 -1.363252 7 1 0 0.523557 0.469206 -2.229835 8 1 0 0.655283 -1.148548 -1.448056 9 6 0 -1.647916 -0.526024 -1.650140 10 6 0 -1.960526 -1.264098 -0.514798 11 1 0 -1.612324 -1.024976 -2.602798 12 1 0 -1.970156 0.497254 -1.708596 13 1 0 -1.867462 -2.334837 -0.562305 14 6 0 -1.970920 -0.661185 0.736464 15 1 0 -2.179168 -1.263410 1.603493 16 1 0 -2.312365 0.353814 0.821089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388595 0.000000 3 H 1.075943 2.130078 0.000000 4 H 1.074137 2.127038 1.801657 0.000000 5 H 2.120321 1.075872 2.436979 3.056061 0.000000 6 C 2.412643 1.389500 3.378917 2.706011 2.121152 7 H 3.378634 2.130565 4.251905 3.757231 2.437526 8 H 2.706186 2.127416 3.757445 2.556920 3.056349 9 C 3.147338 2.676788 4.036281 3.447967 3.198341 10 C 2.677549 2.878958 3.478904 2.776571 3.572604 11 H 4.037046 3.479831 4.999899 4.164793 4.042375 12 H 3.450296 2.778950 4.166305 4.024351 2.922358 13 H 3.199912 3.573826 4.041920 2.921075 4.422920 14 C 2.022147 2.676706 2.456905 2.393035 3.197771 15 H 2.457180 3.478342 2.629956 2.544618 4.040509 16 H 2.395758 2.778983 2.547309 3.108722 2.921878 6 7 8 9 10 6 C 0.000000 7 H 1.076077 0.000000 8 H 1.074389 1.801570 0.000000 9 C 2.021294 2.458012 2.394389 0.000000 10 C 2.678053 3.480857 2.779709 1.389777 0.000000 11 H 2.458093 2.633186 2.547694 1.076001 2.130298 12 H 2.394637 2.547760 3.109578 1.074409 2.127818 13 H 3.201076 4.044785 2.925078 2.122119 1.075825 14 C 3.147744 4.037218 3.450593 2.412152 1.388981 15 H 4.036648 5.000108 4.166444 3.378179 2.129544 16 H 3.450575 4.167002 4.026542 2.706026 2.127445 11 12 13 14 15 11 H 0.000000 12 H 1.801341 0.000000 13 H 2.438123 3.057003 0.000000 14 C 3.378107 2.705606 2.120994 0.000000 15 H 4.251005 3.756801 2.436349 1.076002 0.000000 16 H 3.756877 2.556753 3.056233 1.074230 1.801475 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 0.974366 1.209048 0.256921 2 6 0 1.412092 0.004709 -0.278017 3 1 0 1.293181 2.129997 -0.198999 4 1 0 0.819124 1.280395 1.317383 5 1 0 1.801783 0.006361 -1.280833 6 6 0 0.981678 -1.203584 0.256289 7 1 0 1.308087 -2.121882 -0.199919 8 1 0 0.829772 -1.276502 1.317382 9 6 0 -0.973510 -1.209221 -0.256386 10 6 0 -1.412560 -0.003959 0.278458 11 1 0 -1.294641 -2.129520 0.199359 12 1 0 -0.821460 -1.281048 -1.317554 13 1 0 -1.803959 -0.004422 1.280559 14 6 0 -0.981360 1.202918 -0.257061 15 1 0 -1.306405 2.121469 0.199437 16 1 0 -0.829715 1.275692 -1.318040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898509 4.0314814 2.4709064 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7290073004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687468. SCF Done: E(RHF) = -231.619320165 A.U. after 11 cycles Convg = 0.2559D-08 -V/T = 2.0017 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 -0.000141245 -0.000014638 0.000113027 2 6 0.000092785 0.000349501 -0.000149282 3 1 0.000102792 0.000034432 -0.000009476 4 1 0.000024468 -0.000049472 0.000007250 5 1 0.000058173 0.000014556 -0.000009747 6 6 -0.000383616 -0.000161549 -0.000028895 7 1 -0.000016532 -0.000007924 0.000085770 8 1 -0.000110686 0.000054738 -0.000008584 9 6 0.000176193 -0.000193233 0.000054317 10 6 0.000050296 0.000333412 -0.000097669 11 1 0.000023395 0.000002000 -0.000018747 12 1 0.000157364 -0.000059478 0.000080938 13 1 0.000080968 0.000015400 -0.000060215 14 6 -0.000315507 -0.000434290 0.000025735 15 1 -0.000057122 0.000036732 0.000032359 16 1 0.000258273 0.000079812 -0.000016780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434290 RMS 0.000145079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163013 RMS 0.000048038 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08950 0.00652 0.00727 0.00909 0.01089 Eigenvalues --- 0.01499 0.01677 0.02064 0.02352 0.02510 Eigenvalues --- 0.03011 0.03084 0.03378 0.03553 0.04275 Eigenvalues --- 0.04745 0.05029 0.05237 0.05638 0.06702 Eigenvalues --- 0.07128 0.07610 0.08245 0.08271 0.09209 Eigenvalues --- 0.10328 0.11054 0.12267 0.24997 0.25971 Eigenvalues --- 0.27598 0.30847 0.33001 0.33092 0.34673 Eigenvalues --- 0.39057 0.39306 0.39656 0.40051 0.40327 Eigenvalues --- 0.41104 0.50518 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 R1 1 0.42684 -0.31940 -0.21434 -0.20495 -0.18637 D26 R5 R17 R21 D54 1 -0.18501 0.17997 0.15763 -0.15451 -0.15108 RFO step: Lambda0=7.331561046D-08 Lambda=-4.19098314D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069824 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62406 0.00016 0.00000 0.00080 0.00080 2.62486 R2 2.03324 0.00000 0.00000 0.00004 0.00004 2.03328 R3 2.02983 0.00006 0.00000 0.00011 0.00011 2.02994 R4 3.82130 0.00008 0.00000 -0.00075 -0.00075 3.82055 R5 4.52733 -0.00003 0.00000 -0.00556 -0.00556 4.52177 R6 2.03310 0.00001 0.00000 -0.00007 -0.00007 2.03303 R7 2.62577 0.00003 0.00000 0.00000 0.00000 2.62577 R8 5.25152 0.00000 0.00000 -0.00372 -0.00372 5.24780 R9 4.52218 0.00003 0.00000 -0.00055 -0.00055 4.52163 R10 2.03349 -0.00005 0.00000 -0.00011 -0.00011 2.03338 R11 2.03030 -0.00002 0.00000 -0.00020 -0.00020 2.03010 R12 3.81969 -0.00008 0.00000 -0.00102 -0.00102 3.81867 R13 4.52521 -0.00013 0.00000 -0.00212 -0.00212 4.52308 R14 4.64497 -0.00006 0.00000 -0.00054 -0.00054 4.64443 R15 4.52474 -0.00011 0.00000 -0.00140 -0.00140 4.52334 R16 5.25289 -0.00007 0.00000 -0.00321 -0.00321 5.24968 R17 2.62630 -0.00016 0.00000 -0.00053 -0.00053 2.62576 R18 2.03335 0.00002 0.00000 0.00000 0.00000 2.03335 R19 2.03034 -0.00003 0.00000 -0.00017 -0.00017 2.03017 R20 2.03302 -0.00001 0.00000 0.00007 0.00007 2.03308 R21 2.62479 -0.00002 0.00000 -0.00003 -0.00003 2.62476 R22 2.03335 0.00002 0.00000 -0.00003 -0.00003 2.03332 R23 2.03000 0.00007 0.00000 -0.00020 -0.00020 2.02980 A1 2.07799 -0.00005 0.00000 -0.00064 -0.00064 2.07735 A2 2.07545 0.00003 0.00000 -0.00012 -0.00012 2.07532 A3 1.77657 0.00000 0.00000 0.00078 0.00078 1.77736 A4 1.98703 0.00000 0.00000 -0.00032 -0.00032 1.98670 A5 1.75328 0.00007 0.00000 0.00112 0.00112 1.75440 A6 1.49147 0.00006 0.00000 0.00071 0.00071 1.49218 A7 2.13927 -0.00002 0.00000 0.00076 0.00076 2.14003 A8 2.06227 0.00004 0.00000 0.00062 0.00062 2.06289 A9 2.10414 -0.00009 0.00000 -0.00109 -0.00109 2.10305 A10 2.06230 0.00005 0.00000 0.00059 0.00059 2.06289 A11 1.51342 0.00004 0.00000 0.00163 0.00163 1.51505 A12 1.86684 -0.00005 0.00000 -0.00053 -0.00053 1.86631 A13 2.07728 -0.00008 0.00000 -0.00049 -0.00049 2.07678 A14 2.07440 0.00006 0.00000 0.00040 0.00040 2.07481 A15 1.77678 0.00004 0.00000 0.00095 0.00095 1.77772 A16 1.57945 0.00000 0.00000 0.00033 0.00033 1.57977 A17 1.98633 -0.00001 0.00000 -0.00049 -0.00049 1.98584 A18 1.49288 0.00002 0.00000 0.00049 0.00049 1.49337 A19 2.14176 -0.00001 0.00000 0.00004 0.00004 2.14180 A20 1.28060 -0.00002 0.00000 0.00016 0.00016 1.28075 A21 1.77783 0.00004 0.00000 -0.00074 -0.00074 1.77709 A22 1.75549 -0.00001 0.00000 0.00002 0.00002 1.75551 A23 0.76033 0.00000 0.00000 -0.00003 -0.00003 0.76031 A24 2.22233 0.00003 0.00000 -0.00072 -0.00072 2.22161 A25 1.52050 0.00000 0.00000 -0.00024 -0.00024 1.52026 A26 1.43690 -0.00002 0.00000 -0.00026 -0.00026 1.43665 A27 1.49306 -0.00002 0.00000 0.00002 0.00002 1.49308 A28 2.14208 -0.00002 0.00000 -0.00050 -0.00050 2.14157 A29 2.07654 0.00002 0.00000 0.00033 0.00033 2.07687 A30 2.07463 -0.00005 0.00000 0.00000 0.00000 2.07462 A31 1.98602 0.00004 0.00000 0.00045 0.00045 1.98647 A32 1.51591 -0.00004 0.00000 -0.00078 -0.00078 1.51513 A33 1.86654 0.00004 0.00000 0.00046 0.00046 1.86700 A34 2.06352 -0.00008 0.00000 -0.00070 -0.00070 2.06282 A35 2.10260 0.00008 0.00000 0.00096 0.00096 2.10356 A36 2.06286 0.00000 0.00000 -0.00017 -0.00017 2.06269 A37 1.77714 -0.00001 0.00000 -0.00020 -0.00020 1.77694 A38 1.75355 0.00003 0.00000 0.00111 0.00111 1.75466 A39 1.57884 0.00000 0.00000 0.00017 0.00016 1.57900 A40 1.49123 0.00003 0.00000 0.00103 0.00103 1.49226 A41 2.14291 -0.00007 0.00000 -0.00270 -0.00270 2.14020 A42 2.07647 0.00006 0.00000 0.00069 0.00069 2.07716 A43 2.07542 -0.00004 0.00000 -0.00015 -0.00015 2.07527 A44 1.98650 0.00001 0.00000 0.00047 0.00047 1.98697 A45 1.27998 0.00009 0.00000 0.00241 0.00241 1.28239 D1 -0.31459 -0.00003 0.00000 0.00004 0.00004 -0.31455 D2 -3.10133 -0.00004 0.00000 -0.00045 -0.00045 -3.10177 D3 -2.87414 -0.00001 0.00000 0.00214 0.00214 -2.87200 D4 0.62230 -0.00001 0.00000 0.00166 0.00166 0.62396 D5 1.59046 0.00003 0.00000 0.00166 0.00166 1.59212 D6 -1.19628 0.00003 0.00000 0.00117 0.00117 -1.19511 D7 0.96056 -0.00003 0.00000 -0.00087 -0.00087 0.95968 D8 3.10413 0.00004 0.00000 0.00022 0.00022 3.10434 D9 3.10546 -0.00006 0.00000 -0.00087 -0.00087 3.10459 D10 -1.03416 0.00001 0.00000 0.00022 0.00022 -1.03394 D11 3.10315 0.00001 0.00000 0.00039 0.00039 3.10354 D12 -0.62522 -0.00004 0.00000 -0.00082 -0.00082 -0.62604 D13 1.19574 -0.00002 0.00000 -0.00036 -0.00036 1.19539 D14 1.61667 -0.00002 0.00000 -0.00036 -0.00036 1.61630 D15 0.31641 0.00001 0.00000 -0.00010 -0.00010 0.31632 D16 2.87123 -0.00004 0.00000 -0.00132 -0.00132 2.86991 D17 -1.59099 -0.00002 0.00000 -0.00085 -0.00085 -1.59184 D18 -1.17007 -0.00002 0.00000 -0.00086 -0.00086 -1.17092 D19 1.98263 0.00005 0.00000 0.00175 0.00175 1.98438 D20 -1.74574 0.00000 0.00000 0.00053 0.00053 -1.74520 D21 0.07523 0.00002 0.00000 0.00100 0.00100 0.07623 D22 0.49615 0.00002 0.00000 0.00099 0.00099 0.49715 D23 -3.09492 -0.00001 0.00000 -0.00045 -0.00045 -3.09538 D24 1.12055 -0.00008 0.00000 -0.00153 -0.00153 1.11902 D25 1.38643 0.00007 0.00000 0.00085 0.00085 1.38728 D26 -2.31282 0.00000 0.00000 -0.00033 -0.00033 -2.31315 D27 -0.55870 0.00002 0.00000 -0.00003 -0.00003 -0.55873 D28 -0.95882 -0.00002 0.00000 -0.00070 -0.00069 -0.95951 D29 -3.10342 -0.00005 0.00000 -0.00079 -0.00079 -3.10421 D30 3.09523 -0.00003 0.00000 -0.00038 -0.00038 3.09486 D31 -1.11890 -0.00004 0.00000 -0.00075 -0.00075 -1.11966 D32 -1.59217 -0.00001 0.00000 -0.00001 -0.00001 -1.59218 D33 1.19553 -0.00002 0.00000 0.00026 0.00026 1.19579 D34 -1.61263 -0.00004 0.00000 0.00032 0.00032 -1.61230 D35 1.17507 -0.00004 0.00000 0.00060 0.00060 1.17567 D36 0.31580 0.00000 0.00000 -0.00034 -0.00034 0.31546 D37 3.10349 0.00000 0.00000 -0.00007 -0.00007 3.10343 D38 2.86900 0.00002 0.00000 0.00124 0.00124 2.87024 D39 -0.62648 0.00001 0.00000 0.00151 0.00151 -0.62498 D40 -0.07718 0.00004 0.00000 0.00107 0.00107 -0.07612 D41 -0.49803 0.00002 0.00000 0.00080 0.00080 -0.49723 D42 -1.98232 -0.00001 0.00000 -0.00044 -0.00044 -1.98276 D43 1.74529 -0.00008 0.00000 -0.00247 -0.00247 1.74282 D44 -1.19581 0.00004 0.00000 0.00018 0.00018 -1.19563 D45 -1.61665 0.00002 0.00000 -0.00009 -0.00009 -1.61674 D46 -3.10094 -0.00001 0.00000 -0.00133 -0.00133 -3.10227 D47 0.62667 -0.00008 0.00000 -0.00336 -0.00336 0.62331 D48 1.59202 0.00002 0.00000 0.00034 0.00034 1.59237 D49 1.17117 0.00000 0.00000 0.00008 0.00008 1.17125 D50 -0.31311 -0.00003 0.00000 -0.00117 -0.00117 -0.31428 D51 -2.86869 -0.00010 0.00000 -0.00319 -0.00319 -2.87188 D52 0.55836 0.00000 0.00000 -0.00017 -0.00016 0.55820 D53 -1.38779 0.00009 0.00000 0.00202 0.00202 -1.38577 D54 2.31108 0.00000 0.00000 0.00001 0.00001 2.31109 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.003950 0.001800 NO RMS Displacement 0.000698 0.001200 YES Predicted change in Energy=-2.058774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008811 -0.269143 1.023947 2 6 0 0.303098 0.468761 -0.110767 3 1 0 -0.045721 0.229156 1.976856 4 1 0 0.311029 -1.292993 1.081688 5 1 0 0.209443 1.539421 -0.062478 6 6 0 0.313053 -0.133564 -1.362890 7 1 0 0.523316 0.468495 -2.229568 8 1 0 0.654086 -1.148754 -1.447564 9 6 0 -1.648248 -0.526123 -1.650369 10 6 0 -1.960204 -1.264014 -0.515074 11 1 0 -1.612376 -1.024936 -2.603091 12 1 0 -1.969835 0.497296 -1.708352 13 1 0 -1.866558 -2.334711 -0.563195 14 6 0 -1.971089 -0.662054 0.736622 15 1 0 -2.180136 -1.264218 1.603483 16 1 0 -2.310274 0.353584 0.821347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389016 0.000000 3 H 1.075965 2.130083 0.000000 4 H 1.074198 2.127390 1.801537 0.000000 5 H 2.121051 1.075833 2.437373 3.056470 0.000000 6 C 2.412254 1.389499 3.378489 2.705595 2.121482 7 H 3.378258 2.130215 4.251481 3.756638 2.437555 8 H 2.705830 2.127575 3.756996 2.556484 3.056543 9 C 3.147341 2.677297 4.036744 3.448332 3.199826 10 C 2.676992 2.878977 3.479155 2.776506 3.573718 11 H 4.037083 3.480208 5.000307 4.165205 4.043472 12 H 3.449420 2.778366 4.165918 4.023903 2.923043 13 H 3.199502 3.573731 4.042366 2.921078 4.423731 14 C 2.021749 2.677450 2.457536 2.392743 3.199965 15 H 2.457781 3.479701 2.631597 2.545388 4.043007 16 H 2.392816 2.777016 2.545365 3.106481 2.921700 6 7 8 9 10 6 C 0.000000 7 H 1.076019 0.000000 8 H 1.074283 1.801146 0.000000 9 C 2.020754 2.457728 2.393646 0.000000 10 C 2.676640 3.479791 2.778009 1.389495 0.000000 11 H 2.457624 2.632685 2.547042 1.076002 2.130248 12 H 2.393513 2.547213 3.108448 1.074321 2.127491 13 H 3.199259 4.043051 2.922713 2.121461 1.075861 14 C 3.147150 4.037138 3.449506 2.412556 1.388963 15 H 4.036550 5.000323 4.165937 3.378645 2.129942 16 H 3.448195 4.165396 4.023980 2.705835 2.127251 11 12 13 14 15 11 H 0.000000 12 H 1.801533 0.000000 13 H 2.437477 3.056520 0.000000 14 C 3.378467 2.705918 2.120904 0.000000 15 H 4.251455 3.757048 2.436961 1.075988 0.000000 16 H 3.756881 2.556547 3.056268 1.074125 1.801654 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 0.978002 1.205817 0.256764 2 6 0 1.412590 -0.000241 -0.277951 3 1 0 1.301065 2.125450 -0.198874 4 1 0 0.823209 1.277872 1.317305 5 1 0 1.804019 -0.000317 -1.280049 6 6 0 0.976765 -1.206436 0.256705 7 1 0 1.300661 -2.126031 -0.198546 8 1 0 0.823913 -1.278612 1.317606 9 6 0 -0.977670 -1.206114 -0.256747 10 6 0 -1.412209 0.000525 0.277942 11 1 0 -1.301851 -2.125393 0.198897 12 1 0 -0.824651 -1.278150 -1.317672 13 1 0 -1.803638 0.000770 1.280070 14 6 0 -0.977432 1.206442 -0.256801 15 1 0 -1.300267 2.126061 0.199082 16 1 0 -0.822735 1.278396 -1.317290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902025 4.0323190 2.4711460 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7409295647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687468. SCF Done: E(RHF) = -231.619322269 A.U. after 11 cycles Convg = 0.2191D-08 -V/T = 2.0017 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 0.000124815 0.000120342 0.000024583 2 6 -0.000032013 -0.000100535 0.000067563 3 1 0.000027446 0.000006346 0.000012364 4 1 0.000009781 -0.000007296 -0.000023024 5 1 0.000000287 0.000006350 -0.000008706 6 6 -0.000169226 0.000040662 -0.000143583 7 1 -0.000034685 0.000017644 0.000004886 8 1 -0.000090090 -0.000017691 0.000046882 9 6 0.000305312 0.000028432 0.000075961 10 6 -0.000118598 -0.000019669 0.000014672 11 1 0.000001224 0.000006694 0.000005210 12 1 0.000063380 -0.000033194 0.000016486 13 1 0.000014516 0.000009454 -0.000017956 14 6 -0.000070189 -0.000140325 -0.000078476 15 1 -0.000011492 0.000024192 0.000000629 16 1 -0.000020468 0.000058594 0.000002508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305312 RMS 0.000074593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088349 RMS 0.000023199 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08456 0.00684 0.00800 0.01045 0.01075 Eigenvalues --- 0.01532 0.01924 0.02081 0.02349 0.02442 Eigenvalues --- 0.02650 0.03092 0.03359 0.03608 0.04290 Eigenvalues --- 0.04764 0.05020 0.05204 0.05556 0.06700 Eigenvalues --- 0.07104 0.07685 0.08241 0.08274 0.09322 Eigenvalues --- 0.10385 0.11206 0.12304 0.25010 0.25976 Eigenvalues --- 0.27624 0.30850 0.33008 0.33129 0.34673 Eigenvalues --- 0.39057 0.39308 0.39657 0.40053 0.40331 Eigenvalues --- 0.41113 0.50516 Eigenvectors required to have negative eigenvalues: R4 R12 A7 D4 R1 1 0.42214 -0.33223 -0.21199 -0.19171 -0.17970 D26 R17 R21 R14 R7 1 -0.17008 0.15566 -0.15437 -0.15411 0.15073 RFO step: Lambda0=4.153622498D-07 Lambda=-8.76284313D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040626 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62486 -0.00005 0.00000 0.00018 0.00018 2.62504 R2 2.03328 0.00001 0.00000 0.00002 0.00002 2.03330 R3 2.02994 0.00001 0.00000 0.00001 0.00001 2.02995 R4 3.82055 0.00008 0.00000 -0.00155 -0.00155 3.81900 R5 4.52177 0.00004 0.00000 -0.00109 -0.00109 4.52068 R6 2.03303 0.00001 0.00000 0.00004 0.00004 2.03306 R7 2.62577 0.00001 0.00000 -0.00035 -0.00035 2.62542 R8 5.24780 -0.00001 0.00000 -0.00178 -0.00178 5.24601 R9 4.52163 0.00003 0.00000 -0.00003 -0.00003 4.52160 R10 2.03338 0.00001 0.00000 -0.00003 -0.00003 2.03335 R11 2.03010 0.00003 0.00000 -0.00004 -0.00004 2.03006 R12 3.81867 -0.00009 0.00000 -0.00035 -0.00035 3.81832 R13 4.52308 -0.00008 0.00000 -0.00146 -0.00146 4.52163 R14 4.64443 -0.00004 0.00000 -0.00145 -0.00145 4.64298 R15 4.52334 -0.00007 0.00000 -0.00251 -0.00251 4.52083 R16 5.24968 -0.00002 0.00000 -0.00217 -0.00217 5.24751 R17 2.62576 0.00000 0.00000 -0.00040 -0.00040 2.62536 R18 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R19 2.03017 0.00000 0.00000 -0.00021 -0.00021 2.02996 R20 2.03308 -0.00001 0.00000 -0.00004 -0.00004 2.03304 R21 2.62476 -0.00003 0.00000 0.00028 0.00028 2.62503 R22 2.03332 -0.00001 0.00000 -0.00002 -0.00002 2.03331 R23 2.02980 0.00004 0.00000 0.00022 0.00022 2.03002 A1 2.07735 0.00000 0.00000 -0.00020 -0.00020 2.07715 A2 2.07532 -0.00001 0.00000 -0.00036 -0.00036 2.07497 A3 1.77736 -0.00002 0.00000 -0.00011 -0.00011 1.77724 A4 1.98670 0.00001 0.00000 -0.00007 -0.00007 1.98664 A5 1.75440 0.00004 0.00000 0.00047 0.00047 1.75487 A6 1.49218 0.00002 0.00000 0.00052 0.00052 1.49271 A7 2.14003 -0.00002 0.00000 0.00101 0.00101 2.14104 A8 2.06289 -0.00001 0.00000 -0.00002 -0.00002 2.06287 A9 2.10305 0.00003 0.00000 0.00018 0.00018 2.10323 A10 2.06289 -0.00002 0.00000 -0.00012 -0.00012 2.06277 A11 1.51505 0.00000 0.00000 -0.00010 -0.00010 1.51496 A12 1.86631 -0.00001 0.00000 0.00004 0.00004 1.86635 A13 2.07678 -0.00002 0.00000 0.00056 0.00056 2.07735 A14 2.07481 -0.00002 0.00000 -0.00016 -0.00016 2.07465 A15 1.77772 -0.00001 0.00000 -0.00004 -0.00004 1.77768 A16 1.57977 -0.00001 0.00000 -0.00013 -0.00013 1.57964 A17 1.98584 0.00004 0.00000 0.00069 0.00069 1.98653 A18 1.49337 0.00001 0.00000 -0.00056 -0.00056 1.49281 A19 2.14180 0.00001 0.00000 -0.00109 -0.00109 2.14071 A20 1.28075 0.00001 0.00000 0.00111 0.00111 1.28186 A21 1.77709 0.00004 0.00000 0.00041 0.00041 1.77750 A22 1.75551 -0.00002 0.00000 0.00010 0.00010 1.75560 A23 0.76031 0.00003 0.00000 0.00050 0.00050 0.76081 A24 2.22161 0.00005 0.00000 0.00062 0.00062 2.22222 A25 1.52026 -0.00001 0.00000 -0.00017 -0.00017 1.52009 A26 1.43665 -0.00001 0.00000 -0.00052 -0.00052 1.43612 A27 1.49308 -0.00001 0.00000 0.00014 0.00014 1.49322 A28 2.14157 0.00001 0.00000 -0.00022 -0.00022 2.14135 A29 2.07687 -0.00001 0.00000 0.00013 0.00013 2.07699 A30 2.07462 0.00000 0.00000 -0.00023 -0.00023 2.07440 A31 1.98647 0.00000 0.00000 0.00014 0.00014 1.98661 A32 1.51513 0.00000 0.00000 -0.00017 -0.00017 1.51496 A33 1.86700 0.00000 0.00000 -0.00047 -0.00047 1.86653 A34 2.06282 0.00000 0.00000 -0.00022 -0.00022 2.06260 A35 2.10356 -0.00003 0.00000 -0.00048 -0.00048 2.10309 A36 2.06269 0.00003 0.00000 0.00044 0.00044 2.06314 A37 1.77694 0.00001 0.00000 0.00054 0.00054 1.77749 A38 1.75466 0.00001 0.00000 0.00053 0.00053 1.75519 A39 1.57900 0.00001 0.00000 0.00035 0.00035 1.57935 A40 1.49226 0.00002 0.00000 0.00082 0.00082 1.49308 A41 2.14020 -0.00003 0.00000 0.00012 0.00012 2.14033 A42 2.07716 0.00001 0.00000 0.00005 0.00005 2.07721 A43 2.07527 0.00001 0.00000 -0.00048 -0.00048 2.07479 A44 1.98697 -0.00002 0.00000 -0.00024 -0.00024 1.98674 A45 1.28239 0.00000 0.00000 0.00009 0.00009 1.28248 D1 -0.31455 0.00000 0.00000 -0.00035 -0.00035 -0.31490 D2 -3.10177 0.00000 0.00000 -0.00043 -0.00043 -3.10220 D3 -2.87200 -0.00002 0.00000 0.00081 0.00081 -2.87119 D4 0.62396 -0.00002 0.00000 0.00074 0.00074 0.62469 D5 1.59212 0.00003 0.00000 0.00006 0.00006 1.59218 D6 -1.19511 0.00003 0.00000 -0.00002 -0.00002 -1.19512 D7 0.95968 -0.00002 0.00000 0.00025 0.00025 0.95994 D8 3.10434 0.00000 0.00000 0.00069 0.00069 3.10503 D9 3.10459 -0.00001 0.00000 0.00017 0.00017 3.10476 D10 -1.03394 0.00001 0.00000 0.00061 0.00061 -1.03333 D11 3.10354 0.00001 0.00000 -0.00096 -0.00096 3.10258 D12 -0.62604 0.00001 0.00000 0.00128 0.00128 -0.62477 D13 1.19539 -0.00001 0.00000 -0.00034 -0.00034 1.19505 D14 1.61630 0.00000 0.00000 -0.00022 -0.00022 1.61608 D15 0.31632 0.00000 0.00000 -0.00106 -0.00106 0.31526 D16 2.86991 0.00001 0.00000 0.00118 0.00118 2.87109 D17 -1.59184 -0.00001 0.00000 -0.00043 -0.00043 -1.59228 D18 -1.17092 0.00000 0.00000 -0.00032 -0.00032 -1.17124 D19 1.98438 -0.00001 0.00000 -0.00119 -0.00119 1.98319 D20 -1.74520 -0.00001 0.00000 0.00104 0.00104 -1.74416 D21 0.07623 -0.00002 0.00000 -0.00057 -0.00057 0.07566 D22 0.49715 -0.00002 0.00000 -0.00046 -0.00046 0.49669 D23 -3.09538 -0.00002 0.00000 0.00060 0.00060 -3.09478 D24 1.11902 0.00001 0.00000 0.00075 0.00075 1.11978 D25 1.38728 0.00000 0.00000 -0.00072 -0.00072 1.38656 D26 -2.31315 -0.00002 0.00000 0.00138 0.00138 -2.31177 D27 -0.55873 0.00002 0.00000 0.00054 0.00054 -0.55819 D28 -0.95951 0.00000 0.00000 0.00024 0.00024 -0.95927 D29 -3.10421 0.00000 0.00000 -0.00008 -0.00008 -3.10429 D30 3.09486 -0.00003 0.00000 0.00002 0.00002 3.09488 D31 -1.11966 0.00000 0.00000 0.00039 0.00039 -1.11927 D32 -1.59218 0.00002 0.00000 0.00001 0.00001 -1.59218 D33 1.19579 0.00000 0.00000 -0.00071 -0.00071 1.19507 D34 -1.61230 0.00001 0.00000 0.00004 0.00004 -1.61226 D35 1.17567 0.00000 0.00000 -0.00068 -0.00068 1.17499 D36 0.31546 0.00002 0.00000 0.00045 0.00045 0.31591 D37 3.10343 0.00001 0.00000 -0.00027 -0.00027 3.10316 D38 2.87024 -0.00001 0.00000 0.00055 0.00055 2.87079 D39 -0.62498 -0.00002 0.00000 -0.00017 -0.00017 -0.62514 D40 -0.07612 0.00001 0.00000 -0.00029 -0.00029 -0.07641 D41 -0.49723 0.00001 0.00000 -0.00018 -0.00018 -0.49741 D42 -1.98276 -0.00001 0.00000 -0.00131 -0.00131 -1.98407 D43 1.74282 -0.00002 0.00000 0.00000 0.00000 1.74283 D44 -1.19563 0.00003 0.00000 0.00025 0.00025 -1.19538 D45 -1.61674 0.00003 0.00000 0.00037 0.00037 -1.61638 D46 -3.10227 0.00001 0.00000 -0.00077 -0.00077 -3.10304 D47 0.62331 0.00001 0.00000 0.00055 0.00055 0.62386 D48 1.59237 0.00001 0.00000 -0.00060 -0.00060 1.59177 D49 1.17125 0.00001 0.00000 -0.00049 -0.00049 1.17077 D50 -0.31428 -0.00001 0.00000 -0.00162 -0.00162 -0.31590 D51 -2.87188 -0.00001 0.00000 -0.00030 -0.00030 -2.87219 D52 0.55820 0.00000 0.00000 -0.00031 -0.00031 0.55789 D53 -1.38577 0.00000 0.00000 -0.00048 -0.00048 -1.38625 D54 2.31109 -0.00001 0.00000 0.00067 0.00067 2.31175 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002011 0.001800 NO RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-2.304661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009099 -0.269339 1.024042 2 6 0 0.302915 0.468681 -0.110686 3 1 0 -0.045651 0.229019 1.976949 4 1 0 0.311505 -1.292962 1.081705 5 1 0 0.209303 1.539360 -0.062303 6 6 0 0.313043 -0.133282 -1.362774 7 1 0 0.522448 0.468656 -2.229723 8 1 0 0.653022 -1.148816 -1.447285 9 6 0 -1.647973 -0.526367 -1.650188 10 6 0 -1.960195 -1.264262 -0.515227 11 1 0 -1.612112 -1.024898 -2.603045 12 1 0 -1.969255 0.497054 -1.707752 13 1 0 -1.866366 -2.334908 -0.563628 14 6 0 -1.970553 -0.661955 0.736468 15 1 0 -2.180495 -1.263626 1.603444 16 1 0 -2.309765 0.353848 0.820598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389113 0.000000 3 H 1.075978 2.130060 0.000000 4 H 1.074205 2.127265 1.801513 0.000000 5 H 2.121140 1.075851 2.437323 3.056345 0.000000 6 C 2.412297 1.389311 3.378412 2.705612 2.121253 7 H 3.378485 2.130378 4.251617 3.756773 2.437657 8 H 2.705428 2.127292 3.756587 2.556013 3.056362 9 C 3.146979 2.676966 4.036603 3.448254 3.199699 10 C 2.676937 2.878960 3.479412 2.776983 3.573815 11 H 4.036865 3.479937 5.000245 4.165278 4.043308 12 H 3.448516 2.777441 4.165227 4.023318 2.922331 13 H 3.199486 3.573660 4.042679 2.921625 4.423763 14 C 2.020927 2.676689 2.457209 2.392728 3.199311 15 H 2.457493 3.479433 2.631550 2.546200 4.042595 16 H 2.392240 2.776071 2.545376 3.106641 2.920729 6 7 8 9 10 6 C 0.000000 7 H 1.076002 0.000000 8 H 1.074262 1.801520 0.000000 9 C 2.020570 2.456961 2.392319 0.000000 10 C 2.676763 3.479370 2.776862 1.389283 0.000000 11 H 2.457534 2.631810 2.545971 1.075991 2.130126 12 H 2.392742 2.545946 3.106938 1.074209 2.127071 13 H 3.199314 4.042558 2.921468 2.121115 1.075839 14 C 3.146604 4.036288 3.448036 2.412171 1.389108 15 H 4.036564 4.999986 4.165206 3.378350 2.130093 16 H 3.447249 4.164021 4.022362 2.705094 2.127183 11 12 13 14 15 11 H 0.000000 12 H 1.801510 0.000000 13 H 2.437210 3.056078 0.000000 14 C 3.378247 2.705091 2.121291 0.000000 15 H 4.251423 3.756146 2.437729 1.075979 0.000000 16 H 3.756194 2.555193 3.056484 1.074243 1.801605 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 0.980297 1.203765 0.256924 2 6 0 1.412437 -0.003305 -0.277744 3 1 0 1.305843 2.122611 -0.198565 4 1 0 0.826229 1.275991 1.317567 5 1 0 1.804116 -0.004188 -1.279763 6 6 0 0.974135 -1.208524 0.256603 7 1 0 1.295211 -2.128992 -0.198840 8 1 0 0.819858 -1.280013 1.317323 9 6 0 -0.980163 -1.203794 -0.256624 10 6 0 -1.412397 0.003529 0.277843 11 1 0 -1.306390 -2.122486 0.198717 12 1 0 -0.826770 -1.275818 -1.317382 13 1 0 -1.803872 0.004362 1.279929 14 6 0 -0.974208 1.208370 -0.256918 15 1 0 -1.295640 2.128922 0.198050 16 1 0 -0.819189 1.279363 -1.317543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909396 4.0333336 2.4716558 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7600273952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687468. SCF Done: E(RHF) = -231.619322369 A.U. after 10 cycles Convg = 0.4723D-08 -V/T = 2.0017 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 0.000016255 0.000030214 0.000032462 2 6 0.000039870 0.000053134 -0.000043155 3 1 0.000018238 -0.000000584 0.000008624 4 1 -0.000010180 -0.000022890 -0.000005978 5 1 -0.000007528 -0.000000536 0.000003963 6 6 -0.000120319 -0.000063149 -0.000061986 7 1 0.000030047 0.000008720 0.000031247 8 1 0.000008689 0.000015808 -0.000005559 9 6 0.000058955 0.000020228 0.000007125 10 6 -0.000006599 -0.000035560 -0.000023340 11 1 0.000023567 0.000010813 -0.000004416 12 1 0.000025159 0.000039003 -0.000025690 13 1 -0.000019998 -0.000012517 0.000038778 14 6 -0.000038867 -0.000027287 0.000029636 15 1 0.000007901 0.000006571 0.000010748 16 1 -0.000025191 -0.000021967 0.000007542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120319 RMS 0.000032324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058642 RMS 0.000013436 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07612 0.00681 0.00725 0.00949 0.01097 Eigenvalues --- 0.01505 0.01927 0.02024 0.02136 0.02403 Eigenvalues --- 0.02657 0.03106 0.03355 0.03630 0.04342 Eigenvalues --- 0.04766 0.05011 0.05133 0.05542 0.06692 Eigenvalues --- 0.07139 0.07668 0.08237 0.08274 0.09375 Eigenvalues --- 0.10414 0.11300 0.12322 0.25020 0.26015 Eigenvalues --- 0.27625 0.30854 0.33016 0.33145 0.34667 Eigenvalues --- 0.39057 0.39312 0.39658 0.40058 0.40334 Eigenvalues --- 0.41143 0.50524 Eigenvectors required to have negative eigenvalues: R4 R12 A7 R14 D4 1 0.42098 -0.34316 -0.21176 -0.20957 -0.18464 R1 R15 R13 R21 R17 1 -0.17860 -0.17616 -0.16589 -0.15618 0.14972 RFO step: Lambda0=5.647638183D-08 Lambda=-2.71276440D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023979 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62504 0.00003 0.00000 0.00032 0.00032 2.62536 R2 2.03330 0.00001 0.00000 0.00002 0.00002 2.03332 R3 2.02995 0.00002 0.00000 0.00007 0.00007 2.03002 R4 3.81900 0.00002 0.00000 -0.00105 -0.00105 3.81795 R5 4.52068 0.00001 0.00000 -0.00034 -0.00034 4.52033 R6 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03305 R7 2.62542 0.00002 0.00000 -0.00005 -0.00005 2.62537 R8 5.24601 0.00003 0.00000 0.00052 0.00052 5.24654 R9 4.52160 0.00000 0.00000 -0.00042 -0.00042 4.52118 R10 2.03335 -0.00001 0.00000 -0.00005 -0.00005 2.03329 R11 2.03006 0.00000 0.00000 -0.00011 -0.00011 2.02995 R12 3.81832 -0.00003 0.00000 -0.00037 -0.00037 3.81796 R13 4.52163 -0.00002 0.00000 -0.00128 -0.00128 4.52035 R14 4.64298 -0.00001 0.00000 0.00021 0.00021 4.64319 R15 4.52083 -0.00002 0.00000 -0.00049 -0.00049 4.52033 R16 5.24751 0.00002 0.00000 -0.00030 -0.00030 5.24721 R17 2.62536 0.00006 0.00000 0.00007 0.00007 2.62543 R18 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R19 2.02996 0.00003 0.00000 0.00014 0.00014 2.03010 R20 2.03304 0.00001 0.00000 0.00001 0.00001 2.03306 R21 2.62503 0.00003 0.00000 0.00031 0.00031 2.62534 R22 2.03331 0.00000 0.00000 0.00003 0.00003 2.03333 R23 2.03002 -0.00001 0.00000 -0.00009 -0.00009 2.02993 A1 2.07715 0.00000 0.00000 -0.00008 -0.00008 2.07707 A2 2.07497 0.00000 0.00000 -0.00022 -0.00022 2.07475 A3 1.77724 0.00000 0.00000 0.00026 0.00026 1.77750 A4 1.98664 0.00000 0.00000 -0.00016 -0.00016 1.98648 A5 1.75487 0.00001 0.00000 0.00027 0.00027 1.75514 A6 1.49271 0.00001 0.00000 0.00024 0.00024 1.49295 A7 2.14104 -0.00002 0.00000 0.00027 0.00027 2.14131 A8 2.06287 0.00000 0.00000 0.00003 0.00003 2.06290 A9 2.10323 0.00000 0.00000 -0.00020 -0.00020 2.10303 A10 2.06277 0.00000 0.00000 0.00015 0.00015 2.06291 A11 1.51496 0.00001 0.00000 0.00021 0.00021 1.51516 A12 1.86635 0.00000 0.00000 0.00000 0.00000 1.86635 A13 2.07735 -0.00003 0.00000 -0.00039 -0.00039 2.07696 A14 2.07465 -0.00001 0.00000 0.00018 0.00018 2.07483 A15 1.77768 0.00000 0.00000 0.00007 0.00007 1.77775 A16 1.57964 0.00000 0.00000 0.00014 0.00014 1.57978 A17 1.98653 0.00002 0.00000 0.00001 0.00001 1.98655 A18 1.49281 0.00000 0.00000 -0.00004 -0.00004 1.49277 A19 2.14071 0.00002 0.00000 0.00010 0.00010 2.14082 A20 1.28186 0.00000 0.00000 0.00002 0.00002 1.28188 A21 1.77750 0.00001 0.00000 0.00002 0.00002 1.77752 A22 1.75560 -0.00002 0.00000 -0.00032 -0.00032 1.75529 A23 0.76081 0.00000 0.00000 -0.00001 -0.00001 0.76080 A24 2.22222 0.00000 0.00000 -0.00005 -0.00005 2.22217 A25 1.52009 -0.00001 0.00000 -0.00017 -0.00017 1.51991 A26 1.43612 -0.00001 0.00000 -0.00077 -0.00077 1.43535 A27 1.49322 -0.00001 0.00000 -0.00037 -0.00037 1.49285 A28 2.14135 0.00000 0.00000 -0.00061 -0.00061 2.14074 A29 2.07699 0.00000 0.00000 0.00006 0.00005 2.07705 A30 2.07440 0.00002 0.00000 0.00065 0.00065 2.07505 A31 1.98661 -0.00002 0.00000 -0.00022 -0.00022 1.98639 A32 1.51496 0.00002 0.00000 0.00049 0.00049 1.51545 A33 1.86653 0.00001 0.00000 -0.00010 -0.00010 1.86643 A34 2.06260 0.00003 0.00000 0.00028 0.00028 2.06288 A35 2.10309 -0.00001 0.00000 0.00007 0.00007 2.10316 A36 2.06314 -0.00002 0.00000 -0.00029 -0.00029 2.06285 A37 1.77749 -0.00001 0.00000 0.00010 0.00010 1.77758 A38 1.75519 0.00000 0.00000 0.00044 0.00044 1.75563 A39 1.57935 -0.00001 0.00000 0.00008 0.00008 1.57944 A40 1.49308 0.00000 0.00000 0.00038 0.00038 1.49346 A41 2.14033 0.00000 0.00000 0.00042 0.00042 2.14074 A42 2.07721 0.00001 0.00000 -0.00015 -0.00015 2.07706 A43 2.07479 0.00000 0.00000 -0.00012 -0.00012 2.07467 A44 1.98674 0.00000 0.00000 -0.00024 -0.00024 1.98650 A45 1.28248 0.00001 0.00000 -0.00033 -0.00033 1.28215 D1 -0.31490 -0.00001 0.00000 -0.00043 -0.00043 -0.31533 D2 -3.10220 -0.00001 0.00000 -0.00038 -0.00038 -3.10259 D3 -2.87119 -0.00001 0.00000 0.00046 0.00046 -2.87073 D4 0.62469 -0.00001 0.00000 0.00050 0.00050 0.62520 D5 1.59218 0.00001 0.00000 0.00004 0.00004 1.59222 D6 -1.19512 0.00001 0.00000 0.00008 0.00008 -1.19504 D7 0.95994 -0.00001 0.00000 -0.00012 -0.00012 0.95982 D8 3.10503 0.00000 0.00000 -0.00009 -0.00009 3.10495 D9 3.10476 0.00000 0.00000 -0.00001 -0.00001 3.10475 D10 -1.03333 0.00001 0.00000 0.00002 0.00002 -1.03330 D11 3.10258 0.00001 0.00000 0.00020 0.00020 3.10278 D12 -0.62477 -0.00001 0.00000 -0.00016 -0.00016 -0.62492 D13 1.19505 0.00000 0.00000 -0.00012 -0.00012 1.19493 D14 1.61608 0.00001 0.00000 0.00015 0.00015 1.61623 D15 0.31526 0.00001 0.00000 0.00026 0.00026 0.31552 D16 2.87109 -0.00001 0.00000 -0.00009 -0.00009 2.87100 D17 -1.59228 0.00000 0.00000 -0.00005 -0.00005 -1.59233 D18 -1.17124 0.00001 0.00000 0.00022 0.00022 -1.17103 D19 1.98319 0.00002 0.00000 0.00056 0.00056 1.98375 D20 -1.74416 0.00000 0.00000 0.00021 0.00021 -1.74395 D21 0.07566 0.00001 0.00000 0.00025 0.00025 0.07590 D22 0.49669 0.00002 0.00000 0.00052 0.00052 0.49720 D23 -3.09478 0.00001 0.00000 0.00014 0.00014 -3.09464 D24 1.11978 0.00000 0.00000 -0.00008 -0.00008 1.11969 D25 1.38656 0.00000 0.00000 0.00004 0.00004 1.38660 D26 -2.31177 -0.00003 0.00000 -0.00043 -0.00043 -2.31220 D27 -0.55819 -0.00001 0.00000 -0.00042 -0.00042 -0.55861 D28 -0.95927 -0.00001 0.00000 -0.00009 -0.00009 -0.95935 D29 -3.10429 -0.00001 0.00000 -0.00003 -0.00003 -3.10432 D30 3.09488 0.00001 0.00000 0.00010 0.00010 3.09498 D31 -1.11927 -0.00001 0.00000 -0.00006 -0.00006 -1.11933 D32 -1.59218 0.00001 0.00000 -0.00042 -0.00042 -1.59260 D33 1.19507 0.00000 0.00000 -0.00026 -0.00026 1.19481 D34 -1.61226 0.00001 0.00000 -0.00052 -0.00052 -1.61278 D35 1.17499 0.00000 0.00000 -0.00036 -0.00036 1.17463 D36 0.31591 0.00000 0.00000 -0.00078 -0.00078 0.31513 D37 3.10316 -0.00001 0.00000 -0.00062 -0.00062 3.10254 D38 2.87079 0.00000 0.00000 0.00005 0.00005 2.87085 D39 -0.62514 0.00000 0.00000 0.00021 0.00021 -0.62493 D40 -0.07641 0.00000 0.00000 0.00013 0.00013 -0.07628 D41 -0.49741 -0.00001 0.00000 0.00008 0.00008 -0.49733 D42 -1.98407 0.00000 0.00000 -0.00040 -0.00040 -1.98448 D43 1.74283 -0.00001 0.00000 0.00060 0.00060 1.74343 D44 -1.19538 0.00001 0.00000 0.00028 0.00028 -1.19509 D45 -1.61638 0.00001 0.00000 0.00023 0.00023 -1.61615 D46 -3.10304 0.00001 0.00000 -0.00025 -0.00025 -3.10329 D47 0.62386 0.00000 0.00000 0.00075 0.00075 0.62461 D48 1.59177 0.00001 0.00000 0.00056 0.00056 1.59232 D49 1.17077 0.00001 0.00000 0.00050 0.00050 1.17127 D50 -0.31590 0.00001 0.00000 0.00002 0.00002 -0.31588 D51 -2.87219 0.00000 0.00000 0.00102 0.00102 -2.87116 D52 0.55789 0.00000 0.00000 0.00013 0.00013 0.55801 D53 -1.38625 0.00001 0.00000 -0.00024 -0.00024 -1.38650 D54 2.31175 0.00000 0.00000 0.00069 0.00069 2.31244 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001236 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.073980D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0209 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3922 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(2,16) 2.7761 -DE/DX = 0.0 ! ! R9 R(4,14) 2.3927 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R12 R(6,9) 2.0206 -DE/DX = 0.0 ! ! R13 R(6,12) 2.3927 -DE/DX = 0.0 ! ! R14 R(7,9) 2.457 -DE/DX = 0.0 ! ! R15 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R16 R(8,10) 2.7769 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3893 -DE/DX = 0.0001 ! ! R18 R(9,11) 1.076 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0758 -DE/DX = 0.0 ! ! R21 R(10,14) 1.3891 -DE/DX = 0.0 ! ! R22 R(14,15) 1.076 -DE/DX = 0.0 ! ! R23 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.012 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.887 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.8284 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8258 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5465 -DE/DX = 0.0 ! ! A6 A(3,1,16) 85.5257 -DE/DX = 0.0 ! ! A7 A(4,1,16) 122.6724 -DE/DX = 0.0 ! ! A8 A(1,2,5) 118.1937 -DE/DX = 0.0 ! ! A9 A(1,2,6) 120.506 -DE/DX = 0.0 ! ! A10 A(5,2,6) 118.1877 -DE/DX = 0.0 ! ! A11 A(5,2,16) 86.8006 -DE/DX = 0.0 ! ! A12 A(6,2,16) 106.9341 -DE/DX = 0.0 ! ! A13 A(2,6,7) 119.0232 -DE/DX = 0.0 ! ! A14 A(2,6,8) 118.8685 -DE/DX = 0.0 ! ! A15 A(2,6,9) 101.8536 -DE/DX = 0.0 ! ! A16 A(2,6,12) 90.5066 -DE/DX = 0.0 ! ! A17 A(7,6,8) 113.8199 -DE/DX = 0.0 ! ! A18 A(7,6,12) 85.5318 -DE/DX = 0.0 ! ! A19 A(8,6,12) 122.6538 -DE/DX = 0.0 ! ! A20 A(6,8,10) 73.4453 -DE/DX = 0.0 ! ! A21 A(6,9,10) 101.8432 -DE/DX = 0.0 ! ! A22 A(6,9,11) 100.5886 -DE/DX = 0.0 ! ! A23 A(7,9,8) 43.5912 -DE/DX = 0.0 ! ! A24 A(7,9,10) 127.324 -DE/DX = 0.0 ! ! A25 A(7,9,11) 87.0947 -DE/DX = 0.0 ! ! A26 A(7,9,12) 82.2838 -DE/DX = 0.0 ! ! A27 A(8,9,11) 85.5553 -DE/DX = 0.0 ! ! A28 A(8,9,12) 122.6904 -DE/DX = 0.0 ! ! A29 A(10,9,11) 119.0029 -DE/DX = 0.0 ! ! A30 A(10,9,12) 118.8543 -DE/DX = 0.0 ! ! A31 A(11,9,12) 113.8241 -DE/DX = 0.0 ! ! A32 A(8,10,13) 86.8011 -DE/DX = 0.0 ! ! A33 A(8,10,14) 106.9441 -DE/DX = 0.0 ! ! A34 A(9,10,13) 118.1783 -DE/DX = 0.0 ! ! A35 A(9,10,14) 120.4979 -DE/DX = 0.0 ! ! A36 A(13,10,14) 118.209 -DE/DX = 0.0 ! ! A37 A(1,14,10) 101.8424 -DE/DX = 0.0 ! ! A38 A(1,14,15) 100.5652 -DE/DX = 0.0 ! ! A39 A(4,14,10) 90.4902 -DE/DX = 0.0 ! ! A40 A(4,14,15) 85.5474 -DE/DX = 0.0 ! ! A41 A(4,14,16) 122.6316 -DE/DX = 0.0 ! ! A42 A(10,14,15) 119.0154 -DE/DX = 0.0 ! ! A43 A(10,14,16) 118.8768 -DE/DX = 0.0 ! ! A44 A(15,14,16) 113.8316 -DE/DX = 0.0 ! ! A45 A(2,16,14) 73.4806 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.0425 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.7432 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -164.5069 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 35.7923 -DE/DX = 0.0 ! ! D5 D(14,1,2,5) 91.2252 -DE/DX = 0.0 ! ! D6 D(14,1,2,6) -68.4756 -DE/DX = 0.0 ! ! D7 D(2,1,14,10) 55.0003 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 177.9054 -DE/DX = 0.0 ! ! D9 D(3,1,14,10) 177.8897 -DE/DX = 0.0 ! ! D10 D(3,1,14,15) -59.2052 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) 177.765 -DE/DX = 0.0 ! ! D12 D(1,2,6,8) -35.7966 -DE/DX = 0.0 ! ! D13 D(1,2,6,9) 68.4712 -DE/DX = 0.0 ! ! D14 D(1,2,6,12) 92.5946 -DE/DX = 0.0 ! ! D15 D(5,2,6,7) 18.0631 -DE/DX = 0.0 ! ! D16 D(5,2,6,8) 164.5015 -DE/DX = 0.0 ! ! D17 D(5,2,6,9) -91.2307 -DE/DX = 0.0 ! ! D18 D(5,2,6,12) -67.1074 -DE/DX = 0.0 ! ! D19 D(16,2,6,7) 113.6286 -DE/DX = 0.0 ! ! D20 D(16,2,6,8) -99.933 -DE/DX = 0.0 ! ! D21 D(16,2,6,9) 4.3348 -DE/DX = 0.0 ! ! D22 D(16,2,6,12) 28.4581 -DE/DX = 0.0 ! ! D23 D(5,2,16,14) -177.3178 -DE/DX = 0.0 ! ! D24 D(6,2,16,14) 64.1584 -DE/DX = 0.0 ! ! D25 D(2,6,8,10) 79.444 -DE/DX = 0.0 ! ! D26 D(7,6,8,10) -132.4549 -DE/DX = 0.0 ! ! D27 D(12,6,8,10) -31.9821 -DE/DX = 0.0 ! ! D28 D(2,6,9,10) -54.9621 -DE/DX = 0.0 ! ! D29 D(2,6,9,11) -177.8626 -DE/DX = 0.0 ! ! D30 D(6,8,10,13) 177.3233 -DE/DX = 0.0 ! ! D31 D(6,8,10,14) -64.1294 -DE/DX = 0.0 ! ! D32 D(6,9,10,13) -91.2249 -DE/DX = 0.0 ! ! D33 D(6,9,10,14) 68.4727 -DE/DX = 0.0 ! ! D34 D(7,9,10,13) -92.3757 -DE/DX = 0.0 ! ! D35 D(7,9,10,14) 67.322 -DE/DX = 0.0 ! ! D36 D(11,9,10,13) 18.1001 -DE/DX = 0.0 ! ! D37 D(11,9,10,14) 177.7977 -DE/DX = 0.0 ! ! D38 D(12,9,10,13) 164.4844 -DE/DX = 0.0 ! ! D39 D(12,9,10,14) -35.818 -DE/DX = 0.0 ! ! D40 D(8,10,14,1) -4.3778 -DE/DX = 0.0 ! ! D41 D(8,10,14,4) -28.4994 -DE/DX = 0.0 ! ! D42 D(8,10,14,15) -113.6789 -DE/DX = 0.0 ! ! D43 D(8,10,14,16) 99.8566 -DE/DX = 0.0 ! ! D44 D(9,10,14,1) -68.49 -DE/DX = 0.0 ! ! D45 D(9,10,14,4) -92.6116 -DE/DX = 0.0 ! ! D46 D(9,10,14,15) -177.7911 -DE/DX = 0.0 ! ! D47 D(9,10,14,16) 35.7444 -DE/DX = 0.0 ! ! D48 D(13,10,14,1) 91.2015 -DE/DX = 0.0 ! ! D49 D(13,10,14,4) 67.0799 -DE/DX = 0.0 ! ! D50 D(13,10,14,15) -18.0996 -DE/DX = 0.0 ! ! D51 D(13,10,14,16) -164.5641 -DE/DX = 0.0 ! ! D52 D(4,14,16,2) 31.9645 -DE/DX = 0.0 ! ! D53 D(10,14,16,2) -79.4264 -DE/DX = 0.0 ! ! D54 D(15,14,16,2) 132.4538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009099 -0.269339 1.024042 2 6 0 0.302915 0.468681 -0.110686 3 1 0 -0.045651 0.229019 1.976949 4 1 0 0.311505 -1.292962 1.081705 5 1 0 0.209303 1.539360 -0.062303 6 6 0 0.313043 -0.133282 -1.362774 7 1 0 0.522448 0.468656 -2.229723 8 1 0 0.653022 -1.148816 -1.447285 9 6 0 -1.647973 -0.526367 -1.650188 10 6 0 -1.960195 -1.264262 -0.515227 11 1 0 -1.612112 -1.024898 -2.603045 12 1 0 -1.969255 0.497054 -1.707752 13 1 0 -1.866366 -2.334908 -0.563628 14 6 0 -1.970553 -0.661955 0.736468 15 1 0 -2.180495 -1.263626 1.603444 16 1 0 -2.309765 0.353848 0.820598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389113 0.000000 3 H 1.075978 2.130060 0.000000 4 H 1.074205 2.127265 1.801513 0.000000 5 H 2.121140 1.075851 2.437323 3.056345 0.000000 6 C 2.412297 1.389311 3.378412 2.705612 2.121253 7 H 3.378485 2.130378 4.251617 3.756773 2.437657 8 H 2.705428 2.127292 3.756587 2.556013 3.056362 9 C 3.146979 2.676966 4.036603 3.448254 3.199699 10 C 2.676937 2.878960 3.479412 2.776983 3.573815 11 H 4.036865 3.479937 5.000245 4.165278 4.043308 12 H 3.448516 2.777441 4.165227 4.023318 2.922331 13 H 3.199486 3.573660 4.042679 2.921625 4.423763 14 C 2.020927 2.676689 2.457209 2.392728 3.199311 15 H 2.457493 3.479433 2.631550 2.546200 4.042595 16 H 2.392240 2.776071 2.545376 3.106641 2.920729 6 7 8 9 10 6 C 0.000000 7 H 1.076002 0.000000 8 H 1.074262 1.801520 0.000000 9 C 2.020570 2.456961 2.392319 0.000000 10 C 2.676763 3.479370 2.776862 1.389283 0.000000 11 H 2.457534 2.631810 2.545971 1.075991 2.130126 12 H 2.392742 2.545946 3.106938 1.074209 2.127071 13 H 3.199314 4.042558 2.921468 2.121115 1.075839 14 C 3.146604 4.036288 3.448036 2.412171 1.389108 15 H 4.036564 4.999986 4.165206 3.378350 2.130093 16 H 3.447249 4.164021 4.022362 2.705094 2.127183 11 12 13 14 15 11 H 0.000000 12 H 1.801510 0.000000 13 H 2.437210 3.056078 0.000000 14 C 3.378247 2.705091 2.121291 0.000000 15 H 4.251423 3.756146 2.437729 1.075979 0.000000 16 H 3.756194 2.555193 3.056484 1.074243 1.801605 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 0.980297 1.203765 0.256924 2 6 0 1.412437 -0.003305 -0.277744 3 1 0 1.305843 2.122611 -0.198565 4 1 0 0.826229 1.275991 1.317567 5 1 0 1.804116 -0.004188 -1.279763 6 6 0 0.974135 -1.208524 0.256603 7 1 0 1.295211 -2.128992 -0.198840 8 1 0 0.819858 -1.280013 1.317323 9 6 0 -0.980163 -1.203794 -0.256624 10 6 0 -1.412397 0.003529 0.277843 11 1 0 -1.306390 -2.122486 0.198717 12 1 0 -0.826770 -1.275818 -1.317382 13 1 0 -1.803872 0.004362 1.279929 14 6 0 -0.974208 1.208370 -0.256918 15 1 0 -1.295640 2.128922 0.198050 16 1 0 -0.819189 1.279363 -1.317543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909396 4.0333336 2.4716558 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10055 -1.03228 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74766 -0.65471 -0.63085 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50791 -0.50753 -0.50301 Alpha occ. eigenvalues -- -0.47903 -0.33704 -0.28110 Alpha virt. eigenvalues -- 0.14422 0.20668 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34104 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41868 0.53033 0.53983 Alpha virt. eigenvalues -- 0.57316 0.57359 0.88004 0.88843 0.89363 Alpha virt. eigenvalues -- 0.93598 0.97943 0.98265 1.06962 1.07135 Alpha virt. eigenvalues -- 1.07492 1.09164 1.12129 1.14688 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28957 1.29576 1.31548 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45979 1.48868 1.61261 1.62758 1.67685 Alpha virt. eigenvalues -- 1.77712 1.95823 2.00066 2.28234 2.30808 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373051 0.438619 0.387655 0.397101 -0.042376 -0.112855 2 C 0.438619 5.303742 -0.044501 -0.049730 0.407690 0.438331 3 H 0.387655 -0.044501 0.471736 -0.024071 -0.002379 0.003386 4 H 0.397101 -0.049730 -0.024071 0.474321 0.002274 0.000555 5 H -0.042376 0.407690 -0.002379 0.002274 0.468715 -0.042369 6 C -0.112855 0.438331 0.003386 0.000555 -0.042369 5.372936 7 H 0.003383 -0.044453 -0.000062 -0.000042 -0.002375 0.387643 8 H 0.000560 -0.049750 -0.000042 0.001855 0.002274 0.397075 9 C -0.018448 -0.055774 0.000187 0.000459 0.000217 0.093550 10 C -0.055757 -0.052652 0.001082 -0.006385 0.000010 -0.055801 11 H 0.000187 0.001081 0.000000 -0.000011 -0.000016 -0.010548 12 H 0.000460 -0.006371 -0.000011 -0.000005 0.000397 -0.020971 13 H 0.000213 0.000010 -0.000016 0.000398 0.000004 0.000220 14 C 0.093086 -0.055810 -0.010539 -0.020960 0.000215 -0.018461 15 H -0.010528 0.001081 -0.000292 -0.000562 -0.000016 0.000187 16 H -0.020994 -0.006393 -0.000562 0.000958 0.000398 0.000462 7 8 9 10 11 12 1 C 0.003383 0.000560 -0.018448 -0.055757 0.000187 0.000460 2 C -0.044453 -0.049750 -0.055774 -0.052652 0.001081 -0.006371 3 H -0.000062 -0.000042 0.000187 0.001082 0.000000 -0.000011 4 H -0.000042 0.001855 0.000459 -0.006385 -0.000011 -0.000005 5 H -0.002375 0.002274 0.000217 0.000010 -0.000016 0.000397 6 C 0.387643 0.397075 0.093550 -0.055801 -0.010548 -0.020971 7 H 0.471730 -0.024070 -0.010568 0.001083 -0.000291 -0.000563 8 H -0.024070 0.474429 -0.020998 -0.006382 -0.000562 0.000958 9 C -0.010568 -0.020998 5.373092 0.438272 0.387661 0.397078 10 C 0.001083 -0.006382 0.438272 5.303759 -0.044488 -0.049773 11 H -0.000291 -0.000562 0.387661 -0.044488 0.471769 -0.024071 12 H -0.000563 0.000958 0.397078 -0.049773 -0.024071 0.474430 13 H -0.000016 0.000398 -0.042394 0.407686 -0.002380 0.002276 14 C 0.000187 0.000461 -0.112889 0.438628 0.003387 0.000551 15 H 0.000000 -0.000011 0.003386 -0.044488 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000554 -0.049752 -0.000042 0.001858 13 14 15 16 1 C 0.000213 0.093086 -0.010528 -0.020994 2 C 0.000010 -0.055810 0.001081 -0.006393 3 H -0.000016 -0.010539 -0.000292 -0.000562 4 H 0.000398 -0.020960 -0.000562 0.000958 5 H 0.000004 0.000215 -0.000016 0.000398 6 C 0.000220 -0.018461 0.000187 0.000462 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042394 -0.112889 0.003386 0.000554 10 C 0.407686 0.438628 -0.044488 -0.049752 11 H -0.002380 0.003387 -0.000062 -0.000042 12 H 0.002276 0.000551 -0.000042 0.001858 13 H 0.468726 -0.042352 -0.002376 0.002274 14 C -0.042352 5.373100 0.387663 0.397112 15 H -0.002376 0.387663 0.471694 -0.024061 16 H 0.002274 0.397112 -0.024061 0.474360 Mulliken atomic charges: 1 1 C -0.433357 2 C -0.225122 3 H 0.218430 4 H 0.223844 5 H 0.207336 6 C -0.433339 7 H 0.218426 8 H 0.223809 9 C -0.433385 10 C -0.225043 11 H 0.218386 12 H 0.223797 13 H 0.207328 14 C -0.433380 15 H 0.218427 16 H 0.223843 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008917 2 C -0.017786 6 C 0.008895 9 C 0.008798 10 C -0.017715 14 C 0.008890 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0006 Z= -0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3757 YY= -35.6418 ZZ= -36.8752 XY= 0.0232 XZ= -2.0241 YZ= 0.0048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3224 ZZ= 2.0890 XY= 0.0232 XZ= -2.0241 YZ= 0.0048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0047 YYY= 0.0057 ZZZ= 0.0008 XYY= -0.0026 XXY= -0.0035 XXZ= -0.0006 XZZ= 0.0003 YZZ= 0.0007 YYZ= -0.0002 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6769 YYYY= -308.1831 ZZZZ= -86.5027 XXXY= 0.1580 XXXZ= -13.2287 YYYX= 0.0456 YYYZ= 0.0302 ZZZX= -2.6533 ZZZY= 0.0077 XXYY= -111.4806 XXZZ= -73.4671 YYZZ= -68.8238 XXYZ= 0.0141 YYXZ= -4.0261 ZZXY= 0.0104 N-N= 2.317600273952D+02 E-N=-1.001861307375D+03 KE= 2.312271802063D+02 1\1\GINC-CX1-14-33-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\23-Oct-2012\0\\# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Title Card Re quired\\0,1\C,-0.0090993319,-0.2693390877,1.0240420299\C,0.3029151415, 0.4686811673,-0.1106857912\H,-0.0456507927,0.2290192911,1.9769486697\H ,0.3115050079,-1.2929622943,1.0817047826\H,0.209303303,1.5393596204,-0 .0623030608\C,0.3130426252,-0.1332819338,-1.362773681\H,0.522448023,0. 468655816,-2.2297226339\H,0.6530220081,-1.1488164018,-1.4472847618\C,- 1.6479725563,-0.5263666091,-1.6501878739\C,-1.9601947543,-1.2642617192 ,-0.5152269722\H,-1.612112327,-1.0248984601,-2.6030446555\H,-1.9692545 538,0.497053575,-1.7077520838\H,-1.8663656097,-2.3349080365,-0.5636279 272\C,-1.9705526184,-0.6619548303,0.7364681706\H,-2.1804947542,-1.2636 262173,1.6034436699\H,-2.3097646903,0.3538479203,0.8205983187\\Version =EM64L-G09RevC.01\State=1-A\HF=-231.6193224\RMSD=4.723e-09\RMSF=3.232e -05\Dipole=-0.0002254,-0.0000864,0.0001989\Quadrupole=-4.0026542,1.672 0303,2.3306239,-1.2463693,-0.9444387,-0.2131512\PG=C01 [X(C6H10)]\\@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 3 minutes 48.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 18:35:47 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0090993319,-0.2693390877,1.0240420299 C,0,0.3029151415,0.4686811673,-0.1106857912 H,0,-0.0456507927,0.2290192911,1.9769486697 H,0,0.3115050079,-1.2929622943,1.0817047826 H,0,0.209303303,1.5393596204,-0.0623030608 C,0,0.3130426252,-0.1332819338,-1.362773681 H,0,0.522448023,0.468655816,-2.2297226339 H,0,0.6530220081,-1.1488164018,-1.4472847618 C,0,-1.6479725563,-0.5263666091,-1.6501878739 C,0,-1.9601947543,-1.2642617192,-0.5152269722 H,0,-1.612112327,-1.0248984601,-2.6030446555 H,0,-1.9692545538,0.497053575,-1.7077520838 H,0,-1.8663656097,-2.3349080365,-0.5636279272 C,0,-1.9705526184,-0.6619548303,0.7364681706 H,0,-2.1804947542,-1.2636262173,1.6034436699 H,0,-2.3097646903,0.3538479203,0.8205983187 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0209 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.3922 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.7761 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.3927 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(6,9) 2.0206 calculate D2E/DX2 analytically ! ! R13 R(6,12) 2.3927 calculate D2E/DX2 analytically ! ! R14 R(7,9) 2.457 calculate D2E/DX2 analytically ! ! R15 R(8,9) 2.3923 calculate D2E/DX2 analytically ! ! R16 R(8,10) 2.7769 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R18 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(10,13) 1.0758 calculate D2E/DX2 analytically ! ! R21 R(10,14) 1.3891 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R23 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.012 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.887 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 101.8284 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8258 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5465 calculate D2E/DX2 analytically ! ! A6 A(3,1,16) 85.5257 calculate D2E/DX2 analytically ! ! A7 A(4,1,16) 122.6724 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 118.1937 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 120.506 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 118.1877 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 86.8006 calculate D2E/DX2 analytically ! ! A12 A(6,2,16) 106.9341 calculate D2E/DX2 analytically ! ! A13 A(2,6,7) 119.0232 calculate D2E/DX2 analytically ! ! A14 A(2,6,8) 118.8685 calculate D2E/DX2 analytically ! ! A15 A(2,6,9) 101.8536 calculate D2E/DX2 analytically ! ! A16 A(2,6,12) 90.5066 calculate D2E/DX2 analytically ! ! A17 A(7,6,8) 113.8199 calculate D2E/DX2 analytically ! ! A18 A(7,6,12) 85.5318 calculate D2E/DX2 analytically ! ! A19 A(8,6,12) 122.6538 calculate D2E/DX2 analytically ! ! A20 A(6,8,10) 73.4453 calculate D2E/DX2 analytically ! ! A21 A(6,9,10) 101.8432 calculate D2E/DX2 analytically ! ! A22 A(6,9,11) 100.5886 calculate D2E/DX2 analytically ! ! A23 A(7,9,8) 43.5912 calculate D2E/DX2 analytically ! ! A24 A(7,9,10) 127.324 calculate D2E/DX2 analytically ! ! A25 A(7,9,11) 87.0947 calculate D2E/DX2 analytically ! ! A26 A(7,9,12) 82.2838 calculate D2E/DX2 analytically ! ! A27 A(8,9,11) 85.5553 calculate D2E/DX2 analytically ! ! A28 A(8,9,12) 122.6904 calculate D2E/DX2 analytically ! ! A29 A(10,9,11) 119.0029 calculate D2E/DX2 analytically ! ! A30 A(10,9,12) 118.8543 calculate D2E/DX2 analytically ! ! A31 A(11,9,12) 113.8241 calculate D2E/DX2 analytically ! ! A32 A(8,10,13) 86.8011 calculate D2E/DX2 analytically ! ! A33 A(8,10,14) 106.9441 calculate D2E/DX2 analytically ! ! A34 A(9,10,13) 118.1783 calculate D2E/DX2 analytically ! ! A35 A(9,10,14) 120.4979 calculate D2E/DX2 analytically ! ! A36 A(13,10,14) 118.209 calculate D2E/DX2 analytically ! ! A37 A(1,14,10) 101.8424 calculate D2E/DX2 analytically ! ! A38 A(1,14,15) 100.5652 calculate D2E/DX2 analytically ! ! A39 A(4,14,10) 90.4902 calculate D2E/DX2 analytically ! ! A40 A(4,14,15) 85.5474 calculate D2E/DX2 analytically ! ! A41 A(4,14,16) 122.6316 calculate D2E/DX2 analytically ! ! A42 A(10,14,15) 119.0154 calculate D2E/DX2 analytically ! ! A43 A(10,14,16) 118.8768 calculate D2E/DX2 analytically ! ! A44 A(15,14,16) 113.8316 calculate D2E/DX2 analytically ! ! A45 A(2,16,14) 73.4806 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -18.0425 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -177.7432 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -164.5069 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 35.7923 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,5) 91.2252 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,6) -68.4756 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,10) 55.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 177.9054 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,10) 177.8897 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,15) -59.2052 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,7) 177.765 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,8) -35.7966 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,9) 68.4712 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,12) 92.5946 calculate D2E/DX2 analytically ! ! D15 D(5,2,6,7) 18.0631 calculate D2E/DX2 analytically ! ! D16 D(5,2,6,8) 164.5015 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,9) -91.2307 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,12) -67.1074 calculate D2E/DX2 analytically ! ! D19 D(16,2,6,7) 113.6286 calculate D2E/DX2 analytically ! ! D20 D(16,2,6,8) -99.933 calculate D2E/DX2 analytically ! ! D21 D(16,2,6,9) 4.3348 calculate D2E/DX2 analytically ! ! D22 D(16,2,6,12) 28.4581 calculate D2E/DX2 analytically ! ! D23 D(5,2,16,14) -177.3178 calculate D2E/DX2 analytically ! ! D24 D(6,2,16,14) 64.1584 calculate D2E/DX2 analytically ! ! D25 D(2,6,8,10) 79.444 calculate D2E/DX2 analytically ! ! D26 D(7,6,8,10) -132.4549 calculate D2E/DX2 analytically ! ! D27 D(12,6,8,10) -31.9821 calculate D2E/DX2 analytically ! ! D28 D(2,6,9,10) -54.9621 calculate D2E/DX2 analytically ! ! D29 D(2,6,9,11) -177.8626 calculate D2E/DX2 analytically ! ! D30 D(6,8,10,13) 177.3233 calculate D2E/DX2 analytically ! ! D31 D(6,8,10,14) -64.1294 calculate D2E/DX2 analytically ! ! D32 D(6,9,10,13) -91.2249 calculate D2E/DX2 analytically ! ! D33 D(6,9,10,14) 68.4727 calculate D2E/DX2 analytically ! ! D34 D(7,9,10,13) -92.3757 calculate D2E/DX2 analytically ! ! D35 D(7,9,10,14) 67.322 calculate D2E/DX2 analytically ! ! D36 D(11,9,10,13) 18.1001 calculate D2E/DX2 analytically ! ! D37 D(11,9,10,14) 177.7977 calculate D2E/DX2 analytically ! ! D38 D(12,9,10,13) 164.4844 calculate D2E/DX2 analytically ! ! D39 D(12,9,10,14) -35.818 calculate D2E/DX2 analytically ! ! D40 D(8,10,14,1) -4.3778 calculate D2E/DX2 analytically ! ! D41 D(8,10,14,4) -28.4994 calculate D2E/DX2 analytically ! ! D42 D(8,10,14,15) -113.6789 calculate D2E/DX2 analytically ! ! D43 D(8,10,14,16) 99.8566 calculate D2E/DX2 analytically ! ! D44 D(9,10,14,1) -68.49 calculate D2E/DX2 analytically ! ! D45 D(9,10,14,4) -92.6116 calculate D2E/DX2 analytically ! ! D46 D(9,10,14,15) -177.7911 calculate D2E/DX2 analytically ! ! D47 D(9,10,14,16) 35.7444 calculate D2E/DX2 analytically ! ! D48 D(13,10,14,1) 91.2015 calculate D2E/DX2 analytically ! ! D49 D(13,10,14,4) 67.0799 calculate D2E/DX2 analytically ! ! D50 D(13,10,14,15) -18.0996 calculate D2E/DX2 analytically ! ! D51 D(13,10,14,16) -164.5641 calculate D2E/DX2 analytically ! ! D52 D(4,14,16,2) 31.9645 calculate D2E/DX2 analytically ! ! D53 D(10,14,16,2) -79.4264 calculate D2E/DX2 analytically ! ! D54 D(15,14,16,2) 132.4538 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009099 -0.269339 1.024042 2 6 0 0.302915 0.468681 -0.110686 3 1 0 -0.045651 0.229019 1.976949 4 1 0 0.311505 -1.292962 1.081705 5 1 0 0.209303 1.539360 -0.062303 6 6 0 0.313043 -0.133282 -1.362774 7 1 0 0.522448 0.468656 -2.229723 8 1 0 0.653022 -1.148816 -1.447285 9 6 0 -1.647973 -0.526367 -1.650188 10 6 0 -1.960195 -1.264262 -0.515227 11 1 0 -1.612112 -1.024898 -2.603045 12 1 0 -1.969255 0.497054 -1.707752 13 1 0 -1.866366 -2.334908 -0.563628 14 6 0 -1.970553 -0.661955 0.736468 15 1 0 -2.180495 -1.263626 1.603444 16 1 0 -2.309765 0.353848 0.820598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389113 0.000000 3 H 1.075978 2.130060 0.000000 4 H 1.074205 2.127265 1.801513 0.000000 5 H 2.121140 1.075851 2.437323 3.056345 0.000000 6 C 2.412297 1.389311 3.378412 2.705612 2.121253 7 H 3.378485 2.130378 4.251617 3.756773 2.437657 8 H 2.705428 2.127292 3.756587 2.556013 3.056362 9 C 3.146979 2.676966 4.036603 3.448254 3.199699 10 C 2.676937 2.878960 3.479412 2.776983 3.573815 11 H 4.036865 3.479937 5.000245 4.165278 4.043308 12 H 3.448516 2.777441 4.165227 4.023318 2.922331 13 H 3.199486 3.573660 4.042679 2.921625 4.423763 14 C 2.020927 2.676689 2.457209 2.392728 3.199311 15 H 2.457493 3.479433 2.631550 2.546200 4.042595 16 H 2.392240 2.776071 2.545376 3.106641 2.920729 6 7 8 9 10 6 C 0.000000 7 H 1.076002 0.000000 8 H 1.074262 1.801520 0.000000 9 C 2.020570 2.456961 2.392319 0.000000 10 C 2.676763 3.479370 2.776862 1.389283 0.000000 11 H 2.457534 2.631810 2.545971 1.075991 2.130126 12 H 2.392742 2.545946 3.106938 1.074209 2.127071 13 H 3.199314 4.042558 2.921468 2.121115 1.075839 14 C 3.146604 4.036288 3.448036 2.412171 1.389108 15 H 4.036564 4.999986 4.165206 3.378350 2.130093 16 H 3.447249 4.164021 4.022362 2.705094 2.127183 11 12 13 14 15 11 H 0.000000 12 H 1.801510 0.000000 13 H 2.437210 3.056078 0.000000 14 C 3.378247 2.705091 2.121291 0.000000 15 H 4.251423 3.756146 2.437729 1.075979 0.000000 16 H 3.756194 2.555193 3.056484 1.074243 1.801605 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 0.980297 1.203765 0.256924 2 6 0 1.412437 -0.003305 -0.277744 3 1 0 1.305843 2.122611 -0.198565 4 1 0 0.826229 1.275991 1.317567 5 1 0 1.804116 -0.004188 -1.279763 6 6 0 0.974135 -1.208524 0.256603 7 1 0 1.295211 -2.128992 -0.198840 8 1 0 0.819858 -1.280013 1.317323 9 6 0 -0.980163 -1.203794 -0.256624 10 6 0 -1.412397 0.003529 0.277843 11 1 0 -1.306390 -2.122486 0.198717 12 1 0 -0.826770 -1.275818 -1.317382 13 1 0 -1.803872 0.004362 1.279929 14 6 0 -0.974208 1.208370 -0.256918 15 1 0 -1.295640 2.128922 0.198050 16 1 0 -0.819189 1.279363 -1.317543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909396 4.0333336 2.4716558 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7600273952 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.chk 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) 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=4687468. SCF Done: E(RHF) = -231.619322369 A.U. after 1 cycles Convg = 0.7056D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.17D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.85D-08 6.76D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.32D-09 1.18D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.68D-10 3.27D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.60D-12 5.41D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.86D-14 8.03D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.30D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.58D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 298 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15032 -1.10055 -1.03228 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74766 -0.65471 -0.63085 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52888 -0.50791 -0.50753 -0.50301 Alpha occ. eigenvalues -- -0.47903 -0.33704 -0.28110 Alpha virt. eigenvalues -- 0.14422 0.20668 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34104 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41868 0.53033 0.53983 Alpha virt. eigenvalues -- 0.57316 0.57359 0.88004 0.88843 0.89363 Alpha virt. eigenvalues -- 0.93598 0.97943 0.98265 1.06962 1.07135 Alpha virt. eigenvalues -- 1.07492 1.09164 1.12129 1.14688 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28957 1.29576 1.31548 1.33179 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45979 1.48868 1.61261 1.62758 1.67685 Alpha virt. eigenvalues -- 1.77712 1.95823 2.00066 2.28234 2.30808 Alpha virt. eigenvalues -- 2.75423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373051 0.438619 0.387655 0.397101 -0.042376 -0.112855 2 C 0.438619 5.303742 -0.044501 -0.049730 0.407690 0.438331 3 H 0.387655 -0.044501 0.471736 -0.024071 -0.002379 0.003386 4 H 0.397101 -0.049730 -0.024071 0.474321 0.002274 0.000555 5 H -0.042376 0.407690 -0.002379 0.002274 0.468715 -0.042369 6 C -0.112855 0.438331 0.003386 0.000555 -0.042369 5.372936 7 H 0.003383 -0.044453 -0.000062 -0.000042 -0.002375 0.387643 8 H 0.000560 -0.049750 -0.000042 0.001855 0.002274 0.397075 9 C -0.018448 -0.055774 0.000187 0.000459 0.000217 0.093550 10 C -0.055757 -0.052652 0.001082 -0.006385 0.000010 -0.055801 11 H 0.000187 0.001081 0.000000 -0.000011 -0.000016 -0.010548 12 H 0.000460 -0.006371 -0.000011 -0.000005 0.000397 -0.020971 13 H 0.000213 0.000010 -0.000016 0.000398 0.000004 0.000220 14 C 0.093086 -0.055810 -0.010539 -0.020960 0.000215 -0.018461 15 H -0.010528 0.001081 -0.000292 -0.000562 -0.000016 0.000187 16 H -0.020994 -0.006393 -0.000562 0.000958 0.000398 0.000462 7 8 9 10 11 12 1 C 0.003383 0.000560 -0.018448 -0.055757 0.000187 0.000460 2 C -0.044453 -0.049750 -0.055774 -0.052652 0.001081 -0.006371 3 H -0.000062 -0.000042 0.000187 0.001082 0.000000 -0.000011 4 H -0.000042 0.001855 0.000459 -0.006385 -0.000011 -0.000005 5 H -0.002375 0.002274 0.000217 0.000010 -0.000016 0.000397 6 C 0.387643 0.397075 0.093550 -0.055801 -0.010548 -0.020971 7 H 0.471730 -0.024070 -0.010568 0.001083 -0.000291 -0.000563 8 H -0.024070 0.474429 -0.020998 -0.006382 -0.000562 0.000958 9 C -0.010568 -0.020998 5.373092 0.438272 0.387661 0.397078 10 C 0.001083 -0.006382 0.438272 5.303759 -0.044488 -0.049773 11 H -0.000291 -0.000562 0.387661 -0.044488 0.471769 -0.024071 12 H -0.000563 0.000958 0.397078 -0.049773 -0.024071 0.474430 13 H -0.000016 0.000398 -0.042394 0.407686 -0.002380 0.002276 14 C 0.000187 0.000461 -0.112889 0.438628 0.003387 0.000551 15 H 0.000000 -0.000011 0.003386 -0.044488 -0.000062 -0.000042 16 H -0.000011 -0.000005 0.000554 -0.049752 -0.000042 0.001858 13 14 15 16 1 C 0.000213 0.093086 -0.010528 -0.020994 2 C 0.000010 -0.055810 0.001081 -0.006393 3 H -0.000016 -0.010539 -0.000292 -0.000562 4 H 0.000398 -0.020960 -0.000562 0.000958 5 H 0.000004 0.000215 -0.000016 0.000398 6 C 0.000220 -0.018461 0.000187 0.000462 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000398 0.000461 -0.000011 -0.000005 9 C -0.042394 -0.112889 0.003386 0.000554 10 C 0.407686 0.438628 -0.044488 -0.049752 11 H -0.002380 0.003387 -0.000062 -0.000042 12 H 0.002276 0.000551 -0.000042 0.001858 13 H 0.468726 -0.042352 -0.002376 0.002274 14 C -0.042352 5.373100 0.387663 0.397112 15 H -0.002376 0.387663 0.471694 -0.024061 16 H 0.002274 0.397112 -0.024061 0.474360 Mulliken atomic charges: 1 1 C -0.433357 2 C -0.225122 3 H 0.218430 4 H 0.223844 5 H 0.207336 6 C -0.433339 7 H 0.218426 8 H 0.223809 9 C -0.433385 10 C -0.225043 11 H 0.218386 12 H 0.223797 13 H 0.207328 14 C -0.433380 15 H 0.218427 16 H 0.223843 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008917 2 C -0.017786 6 C 0.008895 9 C 0.008798 10 C -0.017715 14 C 0.008890 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084224 2 C -0.212397 3 H 0.018048 4 H -0.009674 5 H 0.027433 6 C 0.084179 7 H 0.017996 8 H -0.009734 9 C 0.084219 10 C -0.212354 11 H 0.017947 12 H -0.009765 13 H 0.027445 14 C 0.083998 15 H 0.018105 16 H -0.009671 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092598 2 C -0.184964 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092441 7 H 0.000000 8 H 0.000000 9 C 0.092401 10 C -0.184909 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092432 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0006 Z= -0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3757 YY= -35.6418 ZZ= -36.8752 XY= 0.0232 XZ= -2.0241 YZ= 0.0048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4114 YY= 3.3224 ZZ= 2.0890 XY= 0.0232 XZ= -2.0241 YZ= 0.0048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0047 YYY= 0.0057 ZZZ= 0.0008 XYY= -0.0026 XXY= -0.0035 XXZ= -0.0006 XZZ= 0.0003 YZZ= 0.0007 YYZ= -0.0002 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6769 YYYY= -308.1831 ZZZZ= -86.5027 XXXY= 0.1580 XXXZ= -13.2287 YYYX= 0.0456 YYYZ= 0.0302 ZZZX= -2.6533 ZZZY= 0.0077 XXYY= -111.4806 XXZZ= -73.4671 YYZZ= -68.8238 XXYZ= 0.0141 YYXZ= -4.0261 ZZXY= 0.0104 N-N= 2.317600273952D+02 E-N=-1.001861307327D+03 KE= 2.312271801900D+02 Exact polarizability: 64.152 0.023 70.942 -5.794 0.014 49.768 Approx polarizability: 63.853 0.019 69.196 -7.392 0.018 45.881 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8616 -6.0057 -3.8971 -0.0001 0.0003 0.0003 Low frequencies --- 1.7908 209.4834 395.9000 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8616 209.4833 395.9000 Red. masses -- 9.8880 2.2192 6.7652 Frc consts -- 3.8969 0.0574 0.6247 IR Inten -- 5.8375 1.5770 0.0000 Raman Activ -- 0.0005 0.0000 16.9674 Depolar (P) -- 0.2440 0.7211 0.3828 Depolar (U) -- 0.3922 0.8380 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 6 6 -0.43 -0.06 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.24 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 10 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 -0.16 0.01 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 -0.06 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.24 0.01 -0.02 16 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.15 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.1352 422.0095 497.1170 Red. masses -- 4.3758 1.9980 1.8039 Frc consts -- 0.4529 0.2096 0.2626 IR Inten -- 0.0003 6.3596 0.0000 Raman Activ -- 17.2302 0.0013 3.8796 Depolar (P) -- 0.7500 0.7224 0.5429 Depolar (U) -- 0.8571 0.8388 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 4 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.03 -0.36 0.08 5 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 12 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 0.03 0.36 -0.08 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.03 -0.28 16 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0128 574.6934 876.1708 Red. masses -- 1.5777 2.6367 1.5999 Frc consts -- 0.2592 0.5131 0.7237 IR Inten -- 1.2902 0.0000 169.6786 Raman Activ -- 0.0000 36.1758 0.1059 Depolar (P) -- 0.5873 0.7495 0.7217 Depolar (U) -- 0.7400 0.8568 0.8383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.00 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.33 0.03 -0.10 4 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.13 0.03 0.03 5 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.28 0.00 -0.16 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.00 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.32 -0.03 -0.10 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.12 -0.03 0.03 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.16 0.00 0.02 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.39 0.03 -0.13 12 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.16 0.04 0.04 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.37 0.00 -0.19 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.39 -0.02 -0.13 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.16 -0.04 0.04 10 11 12 A A A Frequencies -- 876.6706 905.1358 909.6066 Red. masses -- 1.3932 1.1813 1.1446 Frc consts -- 0.6309 0.5702 0.5580 IR Inten -- 1.8648 30.1880 0.0076 Raman Activ -- 9.6464 0.0003 0.7404 Depolar (P) -- 0.7225 0.6686 0.7500 Depolar (U) -- 0.8389 0.8014 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 6 -0.12 0.00 -0.05 0.00 0.06 0.00 0.00 0.01 0.00 3 1 0.34 0.01 0.17 -0.42 0.02 -0.16 0.21 0.11 0.26 4 1 -0.15 -0.06 -0.04 -0.18 0.03 -0.05 -0.28 -0.19 -0.07 5 1 0.45 0.00 0.18 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.34 -0.02 0.17 0.42 0.02 0.16 -0.21 0.11 -0.26 8 1 -0.15 0.06 -0.04 0.18 0.02 0.05 0.28 -0.20 0.07 9 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 6 0.09 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 11 1 -0.27 -0.02 -0.14 -0.42 0.02 -0.17 -0.20 -0.11 -0.25 12 1 0.12 0.05 0.03 -0.17 0.03 -0.05 0.29 0.19 0.07 13 1 -0.38 0.00 -0.14 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.00 0.03 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 -0.27 0.02 -0.14 0.42 0.02 0.17 0.20 -0.11 0.25 16 1 0.12 -0.05 0.03 0.17 0.03 0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1303 1087.2675 1097.1597 Red. masses -- 1.2971 1.9454 1.2729 Frc consts -- 0.7938 1.3550 0.9028 IR Inten -- 3.4872 0.0002 38.4748 Raman Activ -- 0.0000 36.2951 0.0002 Depolar (P) -- 0.3543 0.1283 0.2270 Depolar (U) -- 0.5232 0.2274 0.3700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 3 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 4 1 0.24 0.29 0.10 -0.03 0.09 -0.01 0.25 0.08 0.05 5 1 0.00 0.20 0.00 0.33 0.00 0.18 0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 7 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 8 1 -0.24 0.29 -0.10 -0.03 -0.09 -0.01 0.25 -0.08 0.05 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 11 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 12 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.3762 1135.4253 1137.1893 Red. masses -- 1.0525 1.7025 1.0262 Frc consts -- 0.7604 1.2931 0.7819 IR Inten -- 0.0007 4.2690 2.7741 Raman Activ -- 3.5543 0.0000 0.0000 Depolar (P) -- 0.7500 0.7035 0.3539 Depolar (U) -- 0.8571 0.8259 0.5228 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 3 1 -0.26 0.16 0.10 -0.32 0.27 0.10 -0.23 0.12 0.05 4 1 0.23 -0.25 0.02 0.05 -0.02 0.04 0.35 -0.18 0.08 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 8 1 -0.23 -0.25 -0.02 0.03 0.02 0.04 -0.35 -0.18 -0.08 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 11 1 0.25 -0.16 -0.10 -0.32 0.27 0.10 -0.23 0.12 0.06 12 1 -0.22 0.25 -0.02 0.05 -0.02 0.04 0.35 -0.18 0.08 13 1 0.00 0.26 0.00 0.32 0.00 0.06 -0.01 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.02 0.01 -0.01 15 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 16 1 0.23 0.25 0.02 0.03 0.02 0.04 -0.36 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.8817 1221.9118 1247.2015 Red. masses -- 1.2574 1.1709 1.2331 Frc consts -- 1.0053 1.0300 1.1301 IR Inten -- 0.0001 0.0000 0.0003 Raman Activ -- 20.9594 12.5378 7.7166 Depolar (P) -- 0.6637 0.0856 0.7500 Depolar (U) -- 0.7979 0.1578 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 1 0.40 -0.20 0.00 -0.03 0.02 0.01 0.34 -0.07 0.09 4 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 5 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 8 1 0.16 0.00 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 11 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 -0.34 0.07 -0.09 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 13 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 16 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.0015 1367.9197 1391.6287 Red. masses -- 1.3424 1.4595 1.8729 Frc consts -- 1.2697 1.6090 2.1370 IR Inten -- 6.1964 2.9350 0.0001 Raman Activ -- 0.0002 0.0001 23.8777 Depolar (P) -- 0.7051 0.7005 0.2103 Depolar (U) -- 0.8270 0.8239 0.3475 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.07 -0.20 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9510 1414.4800 1575.2548 Red. masses -- 1.3652 1.9622 1.4004 Frc consts -- 1.6035 2.3131 2.0474 IR Inten -- 0.0004 1.1756 4.9184 Raman Activ -- 26.1124 0.0097 0.0000 Depolar (P) -- 0.7500 0.7389 0.0967 Depolar (U) -- 0.8571 0.8499 0.1763 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 7 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.08 -0.20 0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 9 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 1 -0.08 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9570 1677.7499 1679.4557 Red. masses -- 1.2437 1.4329 1.2233 Frc consts -- 1.8899 2.3764 2.0329 IR Inten -- 0.0000 0.1967 11.5251 Raman Activ -- 18.3358 0.0045 0.0013 Depolar (P) -- 0.7500 0.7458 0.7470 Depolar (U) -- 0.8571 0.8544 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 -0.07 0.15 0.32 4 1 0.08 0.26 -0.02 -0.11 -0.33 0.03 0.07 0.32 -0.05 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 8 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.30 -0.07 0.15 0.32 12 1 -0.08 -0.26 0.02 -0.11 -0.35 0.03 0.07 0.33 -0.05 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 0.10 -0.33 -0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6985 1732.1479 3299.2454 Red. masses -- 1.2188 2.5196 1.0604 Frc consts -- 2.0284 4.4541 6.8007 IR Inten -- 0.0007 0.0000 18.6433 Raman Activ -- 18.7338 3.3492 0.9409 Depolar (P) -- 0.7470 0.7500 0.7426 Depolar (U) -- 0.8552 0.8571 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.04 -0.02 0.12 0.03 0.00 0.02 0.01 2 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 3 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.09 -0.27 0.14 4 1 -0.08 -0.33 0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.21 5 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 -0.26 6 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 7 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.12 0.37 0.19 8 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.05 0.01 -0.30 9 6 0.01 -0.05 -0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 10 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 11 1 -0.06 0.15 0.32 -0.03 0.02 0.22 -0.12 -0.36 0.18 12 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.05 -0.01 -0.29 13 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 -0.25 14 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 0.00 -0.03 0.01 15 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.09 0.28 0.14 16 1 0.07 -0.33 -0.05 -0.04 0.32 0.06 0.04 0.01 -0.21 34 35 36 A A A Frequencies -- 3299.7581 3304.0473 3306.1140 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7931 6.8398 6.8077 IR Inten -- 0.3562 0.0396 42.0905 Raman Activ -- 47.7896 148.6937 0.1130 Depolar (P) -- 0.7488 0.2695 0.3727 Depolar (U) -- 0.8564 0.4246 0.5430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 1 0.12 0.36 -0.19 0.10 0.29 -0.15 -0.11 -0.32 0.17 4 1 -0.06 0.01 0.35 -0.04 0.01 0.22 0.06 -0.02 -0.34 5 1 -0.01 0.00 0.03 -0.14 0.00 0.36 0.01 0.00 -0.02 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 -0.09 0.28 0.15 0.10 -0.29 -0.15 0.10 -0.30 -0.16 8 1 0.05 0.01 -0.29 -0.04 -0.01 0.23 -0.05 -0.01 0.33 9 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 10 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.09 -0.27 0.14 -0.11 -0.31 0.16 -0.11 -0.31 0.16 12 1 0.05 -0.01 -0.28 0.04 -0.01 -0.25 0.05 -0.02 -0.33 13 1 -0.02 0.00 0.04 0.14 0.00 -0.36 0.00 0.00 0.01 14 6 0.00 0.03 -0.02 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.12 -0.37 -0.19 -0.10 0.28 0.15 0.11 -0.32 -0.16 16 1 -0.06 -0.02 0.36 0.04 0.01 -0.22 -0.06 -0.02 0.34 37 38 39 A A A Frequencies -- 3316.9383 3319.5280 3372.6005 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4698 IR Inten -- 26.5817 0.0106 6.2279 Raman Activ -- 0.1336 320.1169 0.0333 Depolar (P) -- 0.1219 0.1412 0.6627 Depolar (U) -- 0.2173 0.2475 0.7972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 1 -0.03 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.28 -0.14 4 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.35 5 1 -0.23 0.00 0.59 -0.20 0.00 0.51 0.00 0.00 0.01 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.30 0.14 8 1 0.04 0.01 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.37 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 12 1 0.04 -0.01 -0.21 -0.04 0.02 0.27 0.06 -0.03 -0.36 13 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.02 0.27 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.1866 3378.6343 3383.1103 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4935 7.4902 7.5000 IR Inten -- 0.0095 0.0080 43.2635 Raman Activ -- 121.4431 96.4244 0.0338 Depolar (P) -- 0.6516 0.7355 0.7184 Depolar (U) -- 0.7891 0.8476 0.8361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.02 0.03 -0.05 0.01 0.02 -0.04 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 3 1 0.06 0.19 -0.09 -0.12 -0.35 0.17 -0.09 -0.27 0.13 4 1 0.04 -0.02 -0.22 -0.07 0.03 0.46 -0.06 0.03 0.37 5 1 0.06 0.00 -0.15 -0.02 0.00 0.05 -0.06 0.00 0.16 6 6 -0.02 0.03 0.05 -0.01 0.01 0.03 0.01 -0.02 -0.04 7 1 0.12 -0.36 -0.17 0.06 -0.17 -0.08 -0.09 0.26 0.12 8 1 0.07 0.03 -0.45 0.03 0.02 -0.24 -0.05 -0.03 0.35 9 6 0.01 0.01 -0.02 -0.02 -0.03 0.05 0.01 0.02 -0.04 10 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 11 1 -0.06 -0.17 0.08 0.12 0.36 -0.17 -0.09 -0.27 0.13 12 1 -0.03 0.02 0.20 0.07 -0.03 -0.47 -0.06 0.03 0.37 13 1 -0.06 0.00 0.15 0.02 0.00 -0.05 -0.06 0.00 0.16 14 6 0.02 -0.03 -0.05 0.01 -0.01 -0.03 0.01 -0.02 -0.04 15 1 -0.12 0.36 0.17 -0.06 0.17 0.08 -0.09 0.27 0.13 16 1 -0.07 -0.03 0.45 -0.03 -0.02 0.24 -0.06 -0.03 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.10933 447.45647 730.17496 X 0.99990 0.00163 -0.01381 Y -0.00163 1.00000 0.00003 Z 0.01381 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19357 0.11862 Rotational constants (GHZ): 4.59094 4.03333 2.47166 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.4 (Joules/Mol) 95.77257 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.40 569.61 603.04 607.18 715.24 (Kelvin) 759.69 826.85 1260.61 1261.33 1302.29 1308.72 1466.30 1564.33 1578.57 1593.27 1633.62 1636.16 1676.00 1758.06 1794.44 1822.93 1968.13 2002.24 2031.48 2035.12 2266.44 2310.61 2413.90 2416.36 2418.15 2492.17 4746.87 4747.61 4753.78 4756.75 4772.33 4776.05 4852.41 4860.45 4861.10 4867.53 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.888 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813293D-57 -57.089753 -131.454014 Total V=0 0.129403D+14 13.111943 30.191364 Vib (Bot) 0.216899D-69 -69.663742 -160.406694 Vib (Bot) 1 0.948321D+00 -0.023045 -0.053062 Vib (Bot) 2 0.451553D+00 -0.345292 -0.795064 Vib (Bot) 3 0.419209D+00 -0.377569 -0.869385 Vib (Bot) 4 0.415439D+00 -0.381492 -0.878418 Vib (Bot) 5 0.331458D+00 -0.479572 -1.104255 Vib (Bot) 6 0.303449D+00 -0.517915 -1.192542 Vib (Bot) 7 0.266562D+00 -0.574202 -1.322150 Vib (V=0) 0.345107D+01 0.537953 1.238684 Vib (V=0) 1 0.157206D+01 0.196469 0.452387 Vib (V=0) 2 0.117372D+01 0.069565 0.160179 Vib (V=0) 3 0.115248D+01 0.061635 0.141920 Vib (V=0) 4 0.115007D+01 0.060724 0.139822 Vib (V=0) 5 0.109989D+01 0.041348 0.095207 Vib (V=0) 6 0.108488D+01 0.035381 0.081467 Vib (V=0) 7 0.106662D+01 0.028009 0.064492 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128290D+06 5.108192 11.762047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016251 0.000030213 0.000032463 2 6 0.000039875 0.000053132 -0.000043154 3 1 0.000018239 -0.000000583 0.000008623 4 1 -0.000010179 -0.000022890 -0.000005978 5 1 -0.000007528 -0.000000534 0.000003963 6 6 -0.000120322 -0.000063150 -0.000061987 7 1 0.000030047 0.000008722 0.000031246 8 1 0.000008691 0.000015807 -0.000005558 9 6 0.000058949 0.000020225 0.000007126 10 6 -0.000006594 -0.000035561 -0.000023341 11 1 0.000023567 0.000010814 -0.000004417 12 1 0.000025162 0.000039003 -0.000025691 13 1 -0.000019999 -0.000012514 0.000038778 14 6 -0.000038871 -0.000027288 0.000029636 15 1 0.000007902 0.000006572 0.000010749 16 1 -0.000025190 -0.000021968 0.000007543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120322 RMS 0.000032324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058640 RMS 0.000013436 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04633 0.00450 0.00853 0.01073 0.01126 Eigenvalues --- 0.01177 0.01496 0.01894 0.02012 0.02060 Eigenvalues --- 0.02463 0.02532 0.03130 0.03224 0.03654 Eigenvalues --- 0.04625 0.04938 0.05305 0.06314 0.07333 Eigenvalues --- 0.07852 0.09114 0.09414 0.09566 0.10369 Eigenvalues --- 0.11740 0.12935 0.13741 0.27663 0.28185 Eigenvalues --- 0.29212 0.31298 0.35237 0.37112 0.38517 Eigenvalues --- 0.38920 0.39298 0.39349 0.39408 0.42312 Eigenvalues --- 0.43062 0.53153 Eigenvectors required to have negative eigenvalues: R4 R12 R14 R5 A7 1 0.43554 -0.36631 -0.22820 0.18747 -0.16886 R15 D43 A28 D4 D26 1 -0.16306 -0.13884 0.13710 -0.13323 -0.13210 Angle between quadratic step and forces= 68.92 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026990 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62504 0.00003 0.00000 0.00029 0.00029 2.62534 R2 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R3 2.02995 0.00002 0.00000 0.00007 0.00007 2.03002 R4 3.81900 0.00002 0.00000 -0.00094 -0.00094 3.81806 R5 4.52068 0.00001 0.00000 0.00002 0.00002 4.52070 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.62542 0.00002 0.00000 -0.00008 -0.00008 2.62534 R8 5.24601 0.00003 0.00000 0.00152 0.00152 5.24753 R9 4.52160 0.00000 0.00000 -0.00090 -0.00090 4.52070 R10 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R11 2.03006 0.00000 0.00000 -0.00004 -0.00004 2.03002 R12 3.81832 -0.00003 0.00000 -0.00026 -0.00026 3.81806 R13 4.52163 -0.00002 0.00000 -0.00093 -0.00093 4.52070 R14 4.64298 -0.00001 0.00000 0.00033 0.00033 4.64331 R15 4.52083 -0.00002 0.00000 -0.00013 -0.00013 4.52070 R16 5.24751 0.00002 0.00000 0.00002 0.00002 5.24753 R17 2.62536 0.00006 0.00000 -0.00003 -0.00003 2.62534 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.02996 0.00003 0.00000 0.00006 0.00006 2.03002 R20 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R21 2.62503 0.00003 0.00000 0.00030 0.00030 2.62534 R22 2.03331 0.00000 0.00000 0.00003 0.00003 2.03333 R23 2.03002 -0.00001 0.00000 -0.00001 0.00000 2.03002 A1 2.07715 0.00000 0.00000 -0.00008 -0.00008 2.07707 A2 2.07497 0.00000 0.00000 -0.00022 -0.00022 2.07474 A3 1.77724 0.00000 0.00000 0.00038 0.00038 1.77762 A4 1.98664 0.00000 0.00000 -0.00012 -0.00012 1.98651 A5 1.75487 0.00001 0.00000 0.00042 0.00042 1.75528 A6 1.49271 0.00001 0.00000 0.00027 0.00027 1.49297 A7 2.14104 -0.00002 0.00000 -0.00012 -0.00012 2.14092 A8 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A9 2.10323 0.00000 0.00000 -0.00008 -0.00008 2.10314 A10 2.06277 0.00000 0.00000 0.00006 0.00006 2.06283 A11 1.51496 0.00001 0.00000 0.00024 0.00024 1.51520 A12 1.86635 0.00000 0.00000 0.00005 0.00005 1.86640 A13 2.07735 -0.00003 0.00000 -0.00027 -0.00027 2.07707 A14 2.07465 -0.00001 0.00000 0.00010 0.00010 2.07474 A15 1.77768 0.00000 0.00000 -0.00006 -0.00006 1.77762 A16 1.57964 0.00000 0.00000 -0.00010 -0.00010 1.57954 A17 1.98653 0.00002 0.00000 -0.00002 -0.00002 1.98651 A18 1.49281 0.00000 0.00000 0.00016 0.00016 1.49297 A19 2.14071 0.00002 0.00000 0.00020 0.00020 2.14092 A20 1.28186 0.00000 0.00000 -0.00001 -0.00001 1.28185 A21 1.77750 0.00001 0.00000 0.00012 0.00012 1.77762 A22 1.75560 -0.00002 0.00000 -0.00032 -0.00032 1.75528 A23 0.76081 0.00000 0.00000 -0.00004 -0.00004 0.76077 A24 2.22222 0.00000 0.00000 0.00005 0.00005 2.22228 A25 1.52009 -0.00001 0.00000 -0.00028 -0.00028 1.51981 A26 1.43612 -0.00001 0.00000 -0.00044 -0.00044 1.43568 A27 1.49322 -0.00001 0.00000 -0.00025 -0.00025 1.49297 A28 2.14135 0.00000 0.00000 -0.00044 -0.00044 2.14092 A29 2.07699 0.00000 0.00000 0.00008 0.00008 2.07708 A30 2.07440 0.00002 0.00000 0.00035 0.00035 2.07474 A31 1.98661 -0.00002 0.00000 -0.00009 -0.00009 1.98651 A32 1.51496 0.00002 0.00000 0.00024 0.00024 1.51520 A33 1.86653 0.00001 0.00000 -0.00012 -0.00012 1.86640 A34 2.06260 0.00003 0.00000 0.00023 0.00023 2.06283 A35 2.10309 -0.00001 0.00000 0.00006 0.00006 2.10314 A36 2.06314 -0.00002 0.00000 -0.00031 -0.00031 2.06283 A37 1.77749 -0.00001 0.00000 0.00014 0.00014 1.77762 A38 1.75519 0.00000 0.00000 0.00009 0.00009 1.75528 A39 1.57935 -0.00001 0.00000 0.00018 0.00018 1.57954 A40 1.49308 0.00000 0.00000 -0.00011 -0.00011 1.49297 A41 2.14033 0.00000 0.00000 0.00059 0.00059 2.14092 A42 2.07721 0.00001 0.00000 -0.00014 -0.00014 2.07708 A43 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A44 1.98674 0.00000 0.00000 -0.00022 -0.00022 1.98651 A45 1.28248 0.00001 0.00000 -0.00063 -0.00063 1.28185 D1 -0.31490 -0.00001 0.00000 -0.00066 -0.00066 -0.31556 D2 -3.10220 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D3 -2.87119 -0.00001 0.00000 0.00015 0.00015 -2.87103 D4 0.62469 -0.00001 0.00000 0.00034 0.00034 0.62503 D5 1.59218 0.00001 0.00000 0.00006 0.00006 1.59224 D6 -1.19512 0.00001 0.00000 0.00025 0.00025 -1.19487 D7 0.95994 -0.00001 0.00000 -0.00044 -0.00044 0.95950 D8 3.10503 0.00000 0.00000 -0.00050 -0.00050 3.10453 D9 3.10476 0.00000 0.00000 -0.00023 -0.00023 3.10453 D10 -1.03333 0.00001 0.00000 -0.00029 -0.00029 -1.03362 D11 3.10258 0.00001 0.00000 0.00010 0.00010 3.10268 D12 -0.62477 -0.00001 0.00000 -0.00026 -0.00026 -0.62503 D13 1.19505 0.00000 0.00000 -0.00017 -0.00017 1.19487 D14 1.61608 0.00001 0.00000 -0.00004 -0.00004 1.61604 D15 0.31526 0.00001 0.00000 0.00030 0.00030 0.31556 D16 2.87109 -0.00001 0.00000 -0.00006 -0.00006 2.87103 D17 -1.59228 0.00000 0.00000 0.00003 0.00003 -1.59224 D18 -1.17124 0.00001 0.00000 0.00016 0.00016 -1.17108 D19 1.98319 0.00002 0.00000 0.00065 0.00065 1.98384 D20 -1.74416 0.00000 0.00000 0.00028 0.00028 -1.74388 D21 0.07566 0.00001 0.00000 0.00037 0.00037 0.07603 D22 0.49669 0.00002 0.00000 0.00051 0.00051 0.49719 D23 -3.09478 0.00001 0.00000 -0.00008 -0.00008 -3.09485 D24 1.11978 0.00000 0.00000 -0.00022 -0.00022 1.11955 D25 1.38656 0.00000 0.00000 0.00005 0.00005 1.38661 D26 -2.31177 -0.00003 0.00000 -0.00037 -0.00037 -2.31215 D27 -0.55819 -0.00001 0.00000 -0.00006 -0.00006 -0.55825 D28 -0.95927 -0.00001 0.00000 -0.00023 -0.00023 -0.95950 D29 -3.10429 -0.00001 0.00000 -0.00025 -0.00025 -3.10453 D30 3.09488 0.00001 0.00000 -0.00002 -0.00002 3.09486 D31 -1.11927 -0.00001 0.00000 -0.00028 -0.00028 -1.11955 D32 -1.59218 0.00001 0.00000 -0.00007 -0.00007 -1.59224 D33 1.19507 0.00000 0.00000 -0.00020 -0.00020 1.19487 D34 -1.61226 0.00001 0.00000 -0.00004 -0.00004 -1.61230 D35 1.17499 0.00000 0.00000 -0.00017 -0.00017 1.17482 D36 0.31591 0.00000 0.00000 -0.00034 -0.00034 0.31556 D37 3.10316 -0.00001 0.00000 -0.00047 -0.00047 3.10268 D38 2.87079 0.00000 0.00000 0.00024 0.00024 2.87104 D39 -0.62514 0.00000 0.00000 0.00011 0.00011 -0.62503 D40 -0.07641 0.00000 0.00000 0.00038 0.00038 -0.07603 D41 -0.49741 -0.00001 0.00000 0.00021 0.00021 -0.49719 D42 -1.98407 0.00000 0.00000 0.00023 0.00023 -1.98384 D43 1.74283 -0.00001 0.00000 0.00105 0.00105 1.74388 D44 -1.19538 0.00001 0.00000 0.00050 0.00050 -1.19487 D45 -1.61638 0.00001 0.00000 0.00034 0.00034 -1.61604 D46 -3.10304 0.00001 0.00000 0.00036 0.00036 -3.10268 D47 0.62386 0.00000 0.00000 0.00117 0.00117 0.62503 D48 1.59177 0.00001 0.00000 0.00048 0.00048 1.59224 D49 1.17077 0.00001 0.00000 0.00031 0.00031 1.17108 D50 -0.31590 0.00001 0.00000 0.00033 0.00033 -0.31557 D51 -2.87219 0.00000 0.00000 0.00115 0.00115 -2.87104 D52 0.55789 0.00000 0.00000 0.00036 0.00037 0.55825 D53 -1.38625 0.00001 0.00000 -0.00036 -0.00036 -1.38661 D54 2.31175 0.00000 0.00000 0.00039 0.00039 2.31215 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.090032D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3891 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0209 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3922 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R8 R(2,16) 2.7761 -DE/DX = 0.0 ! ! R9 R(4,14) 2.3927 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R12 R(6,9) 2.0206 -DE/DX = 0.0 ! ! R13 R(6,12) 2.3927 -DE/DX = 0.0 ! ! R14 R(7,9) 2.457 -DE/DX = 0.0 ! ! R15 R(8,9) 2.3923 -DE/DX = 0.0 ! ! R16 R(8,10) 2.7769 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3893 -DE/DX = 0.0001 ! ! R18 R(9,11) 1.076 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0758 -DE/DX = 0.0 ! ! R21 R(10,14) 1.3891 -DE/DX = 0.0 ! ! R22 R(14,15) 1.076 -DE/DX = 0.0 ! ! R23 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.012 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.887 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.8284 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8258 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5465 -DE/DX = 0.0 ! ! A6 A(3,1,16) 85.5257 -DE/DX = 0.0 ! ! A7 A(4,1,16) 122.6724 -DE/DX = 0.0 ! ! A8 A(1,2,5) 118.1937 -DE/DX = 0.0 ! ! A9 A(1,2,6) 120.506 -DE/DX = 0.0 ! ! A10 A(5,2,6) 118.1877 -DE/DX = 0.0 ! ! A11 A(5,2,16) 86.8006 -DE/DX = 0.0 ! ! A12 A(6,2,16) 106.9341 -DE/DX = 0.0 ! ! A13 A(2,6,7) 119.0232 -DE/DX = 0.0 ! ! A14 A(2,6,8) 118.8685 -DE/DX = 0.0 ! ! A15 A(2,6,9) 101.8536 -DE/DX = 0.0 ! ! A16 A(2,6,12) 90.5066 -DE/DX = 0.0 ! ! A17 A(7,6,8) 113.8199 -DE/DX = 0.0 ! ! A18 A(7,6,12) 85.5318 -DE/DX = 0.0 ! ! A19 A(8,6,12) 122.6538 -DE/DX = 0.0 ! ! A20 A(6,8,10) 73.4453 -DE/DX = 0.0 ! ! A21 A(6,9,10) 101.8432 -DE/DX = 0.0 ! ! A22 A(6,9,11) 100.5886 -DE/DX = 0.0 ! ! A23 A(7,9,8) 43.5912 -DE/DX = 0.0 ! ! A24 A(7,9,10) 127.324 -DE/DX = 0.0 ! ! A25 A(7,9,11) 87.0947 -DE/DX = 0.0 ! ! A26 A(7,9,12) 82.2838 -DE/DX = 0.0 ! ! A27 A(8,9,11) 85.5553 -DE/DX = 0.0 ! ! A28 A(8,9,12) 122.6904 -DE/DX = 0.0 ! ! A29 A(10,9,11) 119.0029 -DE/DX = 0.0 ! ! A30 A(10,9,12) 118.8543 -DE/DX = 0.0 ! ! A31 A(11,9,12) 113.8241 -DE/DX = 0.0 ! ! A32 A(8,10,13) 86.8011 -DE/DX = 0.0 ! ! A33 A(8,10,14) 106.9441 -DE/DX = 0.0 ! ! A34 A(9,10,13) 118.1783 -DE/DX = 0.0 ! ! A35 A(9,10,14) 120.4979 -DE/DX = 0.0 ! ! A36 A(13,10,14) 118.209 -DE/DX = 0.0 ! ! A37 A(1,14,10) 101.8424 -DE/DX = 0.0 ! ! A38 A(1,14,15) 100.5652 -DE/DX = 0.0 ! ! A39 A(4,14,10) 90.4902 -DE/DX = 0.0 ! ! A40 A(4,14,15) 85.5474 -DE/DX = 0.0 ! ! A41 A(4,14,16) 122.6316 -DE/DX = 0.0 ! ! A42 A(10,14,15) 119.0154 -DE/DX = 0.0 ! ! A43 A(10,14,16) 118.8768 -DE/DX = 0.0 ! ! A44 A(15,14,16) 113.8316 -DE/DX = 0.0 ! ! A45 A(2,16,14) 73.4806 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.0425 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.7432 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -164.5069 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 35.7923 -DE/DX = 0.0 ! ! D5 D(14,1,2,5) 91.2252 -DE/DX = 0.0 ! ! D6 D(14,1,2,6) -68.4756 -DE/DX = 0.0 ! ! D7 D(2,1,14,10) 55.0003 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 177.9054 -DE/DX = 0.0 ! ! D9 D(3,1,14,10) 177.8897 -DE/DX = 0.0 ! ! D10 D(3,1,14,15) -59.2052 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) 177.765 -DE/DX = 0.0 ! ! D12 D(1,2,6,8) -35.7966 -DE/DX = 0.0 ! ! D13 D(1,2,6,9) 68.4712 -DE/DX = 0.0 ! ! D14 D(1,2,6,12) 92.5946 -DE/DX = 0.0 ! ! D15 D(5,2,6,7) 18.0631 -DE/DX = 0.0 ! ! D16 D(5,2,6,8) 164.5015 -DE/DX = 0.0 ! ! D17 D(5,2,6,9) -91.2307 -DE/DX = 0.0 ! ! D18 D(5,2,6,12) -67.1074 -DE/DX = 0.0 ! ! D19 D(16,2,6,7) 113.6286 -DE/DX = 0.0 ! ! D20 D(16,2,6,8) -99.933 -DE/DX = 0.0 ! ! D21 D(16,2,6,9) 4.3348 -DE/DX = 0.0 ! ! D22 D(16,2,6,12) 28.4581 -DE/DX = 0.0 ! ! D23 D(5,2,16,14) -177.3178 -DE/DX = 0.0 ! ! D24 D(6,2,16,14) 64.1584 -DE/DX = 0.0 ! ! D25 D(2,6,8,10) 79.444 -DE/DX = 0.0 ! ! D26 D(7,6,8,10) -132.4549 -DE/DX = 0.0 ! ! D27 D(12,6,8,10) -31.9821 -DE/DX = 0.0 ! ! D28 D(2,6,9,10) -54.9621 -DE/DX = 0.0 ! ! D29 D(2,6,9,11) -177.8626 -DE/DX = 0.0 ! ! D30 D(6,8,10,13) 177.3233 -DE/DX = 0.0 ! ! D31 D(6,8,10,14) -64.1294 -DE/DX = 0.0 ! ! D32 D(6,9,10,13) -91.2249 -DE/DX = 0.0 ! ! D33 D(6,9,10,14) 68.4727 -DE/DX = 0.0 ! ! D34 D(7,9,10,13) -92.3757 -DE/DX = 0.0 ! ! D35 D(7,9,10,14) 67.322 -DE/DX = 0.0 ! ! D36 D(11,9,10,13) 18.1001 -DE/DX = 0.0 ! ! D37 D(11,9,10,14) 177.7977 -DE/DX = 0.0 ! ! D38 D(12,9,10,13) 164.4844 -DE/DX = 0.0 ! ! D39 D(12,9,10,14) -35.818 -DE/DX = 0.0 ! ! D40 D(8,10,14,1) -4.3778 -DE/DX = 0.0 ! ! D41 D(8,10,14,4) -28.4994 -DE/DX = 0.0 ! ! D42 D(8,10,14,15) -113.6789 -DE/DX = 0.0 ! ! D43 D(8,10,14,16) 99.8566 -DE/DX = 0.0 ! ! D44 D(9,10,14,1) -68.49 -DE/DX = 0.0 ! ! D45 D(9,10,14,4) -92.6116 -DE/DX = 0.0 ! ! D46 D(9,10,14,15) -177.7911 -DE/DX = 0.0 ! ! D47 D(9,10,14,16) 35.7444 -DE/DX = 0.0 ! ! D48 D(13,10,14,1) 91.2015 -DE/DX = 0.0 ! ! D49 D(13,10,14,4) 67.0799 -DE/DX = 0.0 ! ! D50 D(13,10,14,15) -18.0996 -DE/DX = 0.0 ! ! D51 D(13,10,14,16) -164.5641 -DE/DX = 0.0 ! ! D52 D(4,14,16,2) 31.9645 -DE/DX = 0.0 ! ! D53 D(10,14,16,2) -79.4264 -DE/DX = 0.0 ! ! 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3,0.00000053,-0.00000396,0.00012032,0.00006315,0.00006199,-0.00003005, -0.00000872,-0.00003125,-0.00000869,-0.00001581,0.00000556,-0.00005895 ,-0.00002023,-0.00000713,0.00000659,0.00003556,0.00002334,-0.00002357, -0.00001081,0.00000442,-0.00002516,-0.00003900,0.00002569,0.00002000,0 .00001251,-0.00003878,0.00003887,0.00002729,-0.00002964,-0.00000790,-0 .00000657,-0.00001075,0.00002519,0.00002197,-0.00000754\\\@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 34.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 18:35:52 2012.