Entering Link 1 = C:\G09W\l1.exe PID= 3884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 08-Dec-2009 ****************************************** %mem=250MB %chk=D:\Module3\hexadiene\nm607_hexadiene_structure2_postopt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- hexadiene structure 2 optimization ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 5.15248 -1.8245 -1.63214 C 5.87167 -2.64461 -0.87832 C 5.88523 -2.56482 0.65955 C 4.50682 -2.77334 1.21387 C 3.95949 -4.15467 0.80896 C 4.55785 -5.28919 1.14497 H 4.5182 -1.03331 -1.21037 H 5.14279 -1.88141 -2.72889 H 6.50595 -3.43579 -1.3001 H 6.28205 -1.5627 0.9533 H 6.5877 -3.34423 1.04305 H 4.51675 -2.71534 2.32949 H 3.80463 -1.99372 0.83019 H 3.03344 -4.12395 0.21933 H 4.16752 -6.2743 0.85619 H 5.4839 -5.31992 1.73459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,7) 1.0983 estimate D2E/DX2 ! ! R3 R(1,8) 1.0983 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,9) 1.0983 estimate D2E/DX2 ! ! R6 R(3,4) 1.5003 estimate D2E/DX2 ! ! R7 R(3,10) 1.1171 estimate D2E/DX2 ! ! R8 R(3,11) 1.1171 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,12) 1.1172 estimate D2E/DX2 ! ! R11 R(4,13) 1.1172 estimate D2E/DX2 ! ! R12 R(5,6) 1.3259 estimate D2E/DX2 ! ! R13 R(5,14) 1.0983 estimate D2E/DX2 ! ! R14 R(6,15) 1.0983 estimate D2E/DX2 ! ! R15 R(6,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,7) 122.718 estimate D2E/DX2 ! ! A2 A(2,1,8) 122.7159 estimate D2E/DX2 ! ! A3 A(7,1,8) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.7159 estimate D2E/DX2 ! ! A5 A(1,2,9) 122.718 estimate D2E/DX2 ! ! A6 A(3,2,9) 114.5661 estimate D2E/DX2 ! ! A7 A(2,3,4) 110.7128 estimate D2E/DX2 ! ! A8 A(2,3,10) 108.191 estimate D2E/DX2 ! ! A9 A(2,3,11) 108.1922 estimate D2E/DX2 ! ! A10 A(4,3,10) 110.7248 estimate D2E/DX2 ! ! A11 A(4,3,11) 110.7282 estimate D2E/DX2 ! ! A12 A(10,3,11) 108.193 estimate D2E/DX2 ! ! A13 A(3,4,5) 110.7359 estimate D2E/DX2 ! ! A14 A(3,4,12) 110.7071 estimate D2E/DX2 ! ! A15 A(3,4,13) 110.7081 estimate D2E/DX2 ! ! A16 A(5,4,12) 108.1971 estimate D2E/DX2 ! ! A17 A(5,4,13) 108.1957 estimate D2E/DX2 ! ! A18 A(12,4,13) 108.1987 estimate D2E/DX2 ! ! A19 A(4,5,6) 122.7159 estimate D2E/DX2 ! ! A20 A(4,5,14) 114.5661 estimate D2E/DX2 ! ! A21 A(6,5,14) 122.718 estimate D2E/DX2 ! ! A22 A(5,6,15) 122.7159 estimate D2E/DX2 ! ! A23 A(5,6,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,6,16) 114.5661 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(7,1,2,9) -179.9998 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9988 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0016 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 60.0 estimate D2E/DX2 ! ! D6 D(1,2,3,10) -61.4996 estimate D2E/DX2 ! ! D7 D(1,2,3,11) -178.4955 estimate D2E/DX2 ! ! D8 D(9,2,3,4) -120.0004 estimate D2E/DX2 ! ! D9 D(9,2,3,10) 118.5 estimate D2E/DX2 ! ! D10 D(9,2,3,11) 1.5041 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 60.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -179.9942 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -60.0047 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 179.9945 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -59.9997 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 59.9899 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -59.9983 estimate D2E/DX2 ! ! D18 D(11,3,4,12) 60.0075 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 179.997 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 60.0 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -119.9987 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -61.4959 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 118.5054 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -178.5038 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 1.4975 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -179.9988 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.152478 -1.824501 -1.632143 2 6 0 5.871670 -2.644606 -0.878323 3 6 0 5.885227 -2.564825 0.659549 4 6 0 4.506821 -2.773338 1.213867 5 6 0 3.959494 -4.154672 0.808959 6 6 0 4.557846 -5.289189 1.144965 7 1 0 4.518200 -1.033311 -1.210370 8 1 0 5.142794 -1.881410 -2.728891 9 1 0 6.505950 -3.435793 -1.300096 10 1 0 6.282046 -1.562697 0.953302 11 1 0 6.587696 -3.344226 1.043050 12 1 0 4.516748 -2.715339 2.329490 13 1 0 3.804635 -1.993721 0.830192 14 1 0 3.033438 -4.123945 0.219334 15 1 0 4.167524 -6.274300 0.856185 16 1 0 5.483900 -5.319915 1.734594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 C 2.517311 1.540000 0.000000 4 C 3.068703 2.501328 1.500250 0.000000 5 C 3.579369 2.963720 2.501677 1.540000 0.000000 6 C 4.479953 3.579616 3.069158 2.517311 1.325916 7 H 1.098263 2.130353 2.776850 2.984083 3.759354 8 H 1.098267 2.130336 3.535505 4.092107 4.368559 9 H 2.130353 1.098263 2.232508 3.279539 3.383687 10 H 2.833548 2.166514 1.117146 2.164479 3.483305 11 H 3.395007 2.166526 1.117140 2.164517 2.760266 12 H 4.110022 3.482941 2.164276 1.117174 2.166616 13 H 2.812189 2.759585 2.164288 1.117173 2.166597 14 H 3.633970 3.383616 3.279840 2.232508 1.098263 15 H 5.192554 4.368903 4.092600 3.535505 2.130336 16 H 4.864430 3.759652 2.984512 2.776850 2.130353 6 7 8 9 10 6 C 0.000000 7 H 4.864327 0.000000 8 H 5.192484 1.848052 0.000000 9 H 3.634351 3.119474 2.513117 0.000000 10 H 4.110516 2.841281 3.867560 2.938779 0.000000 11 H 2.813105 3.834194 4.295942 2.346359 1.809785 12 H 2.833635 3.919162 5.164746 4.201175 2.517688 13 H 3.395072 2.365472 3.803992 3.730255 2.517639 14 H 2.130353 3.714915 4.262673 3.852345 4.201447 15 H 1.098267 5.644607 5.753383 4.263203 5.165253 16 H 1.098263 5.289647 5.644677 3.715353 3.919712 11 12 13 14 15 11 H 0.000000 12 H 2.517787 0.000000 13 H 3.100742 1.809899 0.000000 14 H 3.730848 2.938901 2.346433 0.000000 15 H 3.804929 3.867659 4.296012 2.513117 0.000000 16 H 2.366421 2.841320 3.834246 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.209603 -0.609899 0.366471 2 6 0 -1.351529 -0.340820 -0.607880 3 6 0 -0.448560 0.906656 -0.600817 4 6 0 0.448312 0.905698 0.601835 5 6 0 1.351554 -0.341589 0.607432 6 6 0 2.209883 -0.609191 -0.367101 7 1 0 -2.333949 0.038802 1.243914 8 1 0 -2.853551 -1.499559 0.361443 9 1 0 -1.227185 -0.989519 -1.485325 10 1 0 -1.103768 1.811478 -0.604640 11 1 0 0.152637 0.907382 -1.542392 12 1 0 1.103240 1.810751 0.606918 13 1 0 -0.153232 0.905026 1.543227 14 1 0 1.227155 -0.991489 1.483980 15 1 0 2.854025 -1.498715 -0.363119 16 1 0 2.334284 0.040712 -1.243647 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2969769 2.1697210 2.0623311 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 221.0277439421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.676389902 A.U. after 11 cycles Convg = 0.5639D-08 -V/T = 2.0036 ********************************************************************** 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 -- -11.17704 -11.17661 -11.17363 -11.17339 -11.16201 Alpha occ. eigenvalues -- -11.16198 -1.10007 -1.03708 -0.96712 -0.86329 Alpha occ. eigenvalues -- -0.76152 -0.71746 -0.66095 -0.62288 -0.60552 Alpha occ. eigenvalues -- -0.56352 -0.55912 -0.54308 -0.47732 -0.47481 Alpha occ. eigenvalues -- -0.44610 -0.35853 -0.35733 Alpha virt. eigenvalues -- 0.17859 0.18762 0.26173 0.26603 0.31362 Alpha virt. eigenvalues -- 0.31404 0.33878 0.34809 0.36469 0.36855 Alpha virt. eigenvalues -- 0.39077 0.39444 0.47909 0.50748 0.50943 Alpha virt. eigenvalues -- 0.57369 0.60075 0.85225 0.91210 0.93203 Alpha virt. eigenvalues -- 0.94430 0.96904 1.01173 1.01400 1.06292 Alpha virt. eigenvalues -- 1.09105 1.09626 1.11846 1.11928 1.16830 Alpha virt. eigenvalues -- 1.19419 1.20005 1.27673 1.29227 1.30888 Alpha virt. eigenvalues -- 1.32785 1.35770 1.38131 1.39042 1.39970 Alpha virt. eigenvalues -- 1.45260 1.53288 1.57938 1.60924 1.63358 Alpha virt. eigenvalues -- 1.69186 1.77503 1.94075 2.19435 2.26819 Alpha virt. eigenvalues -- 2.47138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217829 0.531883 -0.089787 -0.001715 0.000932 -0.000031 2 C 0.531883 5.292997 0.267289 -0.098441 -0.003012 0.000931 3 C -0.089787 0.267289 5.463277 0.239538 -0.098341 -0.001704 4 C -0.001715 -0.098441 0.239538 5.463256 0.267330 -0.089787 5 C 0.000932 -0.003012 -0.098341 0.267330 5.292826 0.531888 6 C -0.000031 0.000931 -0.001704 -0.089787 0.531888 5.217810 7 H 0.398057 -0.053332 -0.002331 0.000337 0.000051 0.000000 8 H 0.391896 -0.045264 0.002267 0.000014 -0.000017 0.000000 9 H -0.035392 0.399815 -0.037404 0.002066 0.000328 0.000089 10 H -0.000867 -0.044870 0.385128 -0.042137 0.004419 -0.000032 11 H 0.003021 -0.042744 0.388742 -0.042444 -0.003577 0.002055 12 H -0.000032 0.004425 -0.042170 0.385117 -0.044857 -0.000868 13 H 0.002056 -0.003587 -0.042479 0.388744 -0.042738 0.003021 14 H 0.000089 0.000329 0.002064 -0.037404 0.399814 -0.035393 15 H 0.000000 -0.000017 0.000014 0.002267 -0.045265 0.391893 16 H 0.000000 0.000051 0.000339 -0.002332 -0.053328 0.398056 7 8 9 10 11 12 1 C 0.398057 0.391896 -0.035392 -0.000867 0.003021 -0.000032 2 C -0.053332 -0.045264 0.399815 -0.044870 -0.042744 0.004425 3 C -0.002331 0.002267 -0.037404 0.385128 0.388742 -0.042170 4 C 0.000337 0.000014 0.002066 -0.042137 -0.042444 0.385117 5 C 0.000051 -0.000017 0.000328 0.004419 -0.003577 -0.044857 6 C 0.000000 0.000000 0.000089 -0.000032 0.002055 -0.000868 7 H 0.477985 -0.023318 0.001836 0.000658 0.000041 -0.000022 8 H -0.023318 0.469866 -0.001928 -0.000034 -0.000042 0.000001 9 H 0.001836 -0.001928 0.444892 0.001632 -0.002380 -0.000034 10 H 0.000658 -0.000034 0.001632 0.502369 -0.021413 -0.000966 11 H 0.000041 -0.000042 -0.002380 -0.021413 0.506676 -0.001797 12 H -0.000022 0.000001 -0.000034 -0.000966 -0.001797 0.502408 13 H 0.001625 -0.000019 0.000020 -0.001798 0.002878 -0.021401 14 H -0.000016 0.000000 -0.000003 -0.000034 0.000020 0.001631 15 H 0.000000 0.000000 0.000000 0.000001 -0.000019 -0.000034 16 H 0.000000 0.000000 -0.000016 -0.000022 0.001623 0.000658 13 14 15 16 1 C 0.002056 0.000089 0.000000 0.000000 2 C -0.003587 0.000329 -0.000017 0.000051 3 C -0.042479 0.002064 0.000014 0.000339 4 C 0.388744 -0.037404 0.002267 -0.002332 5 C -0.042738 0.399814 -0.045265 -0.053328 6 C 0.003021 -0.035393 0.391893 0.398056 7 H 0.001625 -0.000016 0.000000 0.000000 8 H -0.000019 0.000000 0.000000 0.000000 9 H 0.000020 -0.000003 0.000000 -0.000016 10 H -0.001798 -0.000034 0.000001 -0.000022 11 H 0.002878 0.000020 -0.000019 0.001623 12 H -0.021401 0.001631 -0.000034 0.000658 13 H 0.506694 -0.002379 -0.000042 0.000041 14 H -0.002379 0.444884 -0.001927 0.001836 15 H -0.000042 -0.001927 0.469869 -0.023318 16 H 0.000041 0.001836 -0.023318 0.477973 Mulliken atomic charges: 1 1 C -0.417940 2 C -0.206452 3 C -0.434441 4 C -0.434410 5 C -0.206452 6 C -0.417929 7 H 0.198430 8 H 0.206578 9 H 0.226480 10 H 0.217967 11 H 0.209360 12 H 0.217939 13 H 0.209363 14 H 0.226490 15 H 0.206578 16 H 0.198440 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012932 2 C 0.020028 3 C -0.007115 4 C -0.007108 5 C 0.020037 6 C -0.012911 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 692.9588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1992 Z= -0.0001 Tot= 0.1992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1531 YY= -38.6734 ZZ= -37.4915 XY= 0.0006 XZ= -2.2194 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0471 YY= 0.4326 ZZ= 1.6145 XY= 0.0006 XZ= -2.2194 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0063 YYY= 0.1960 ZZZ= -0.0038 XYY= 0.0008 XXY= -6.1889 XXZ= -0.0052 XZZ= -0.0039 YZZ= -0.9893 YYZ= 0.0009 XYZ= -1.7838 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -654.3110 YYYY= -184.0137 ZZZZ= -144.8027 XXXY= 0.0068 XXXZ= -25.6677 YYYX= -0.0014 YYYZ= -0.0016 ZZZX= -4.6636 ZZZY= -0.0075 XXYY= -120.7015 XXZZ= -128.3773 YYZZ= -56.2195 XXYZ= 0.0045 YYXZ= 1.1924 ZZXY= 0.0042 N-N= 2.210277439421D+02 E-N=-9.799771214282D+02 KE= 2.308496021162D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186473 0.000912452 -0.009273849 2 6 0.002915269 0.000181229 -0.001153302 3 6 0.037129262 0.010367499 -0.009850954 4 6 -0.034061096 -0.002378346 0.020431028 5 6 -0.002932945 -0.000324644 0.000928332 6 6 -0.003172021 -0.008694393 -0.001073973 7 1 0.010768505 -0.012179989 -0.004261260 8 1 0.001459464 -0.001087450 0.017341406 9 1 -0.012254822 0.014288705 0.000526790 10 1 -0.005764619 -0.019320082 -0.002548858 11 1 -0.014487020 0.017831158 -0.004881045 12 1 -0.000838983 0.002208201 -0.020193631 13 1 0.015992224 -0.013895769 0.010189543 14 1 0.014961573 -0.007228640 0.008861803 15 1 0.004473570 0.016544097 0.003210966 16 1 -0.014374835 0.002775972 -0.008252996 ------------------------------------------------------------------- Cartesian Forces: Max 0.037129262 RMS 0.012223940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025070119 RMS 0.009009392 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00763 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04409 Eigenvalues --- 0.04411 0.05513 0.05514 0.09072 0.09074 Eigenvalues --- 0.12594 0.12597 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21955 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.31852 Eigenvalues --- 0.31852 0.31855 0.31856 0.32351 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.604811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.76931594D-02 EMin= 2.36824068D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08870800 RMS(Int)= 0.00158733 Iteration 2 RMS(Cart)= 0.00313521 RMS(Int)= 0.00023638 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00023635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.01654 0.00000 -0.02657 -0.02657 2.47905 R2 2.07542 -0.01663 0.00000 -0.04666 -0.04666 2.02876 R3 2.07542 -0.01727 0.00000 -0.04846 -0.04846 2.02696 R4 2.91018 -0.00331 0.00000 -0.01094 -0.01094 2.89924 R5 2.07542 -0.01757 0.00000 -0.04930 -0.04930 2.02611 R6 2.83506 0.02507 0.00000 0.07348 0.07348 2.90854 R7 2.11110 -0.02005 0.00000 -0.05963 -0.05963 2.05147 R8 2.11109 -0.02323 0.00000 -0.06907 -0.06907 2.04202 R9 2.91018 -0.00335 0.00000 -0.01106 -0.01106 2.89912 R10 2.11115 -0.02006 0.00000 -0.05966 -0.05966 2.05149 R11 2.11115 -0.02325 0.00000 -0.06915 -0.06915 2.04200 R12 2.50562 -0.01654 0.00000 -0.02657 -0.02657 2.47905 R13 2.07542 -0.01758 0.00000 -0.04931 -0.04931 2.02611 R14 2.07542 -0.01727 0.00000 -0.04846 -0.04846 2.02696 R15 2.07542 -0.01663 0.00000 -0.04665 -0.04665 2.02876 A1 2.14183 -0.00159 0.00000 -0.00897 -0.00898 2.13285 A2 2.14180 -0.00165 0.00000 -0.00931 -0.00931 2.13248 A3 1.99956 0.00325 0.00000 0.01828 0.01827 2.01783 A4 2.14180 0.00662 0.00000 0.02784 0.02782 2.16962 A5 2.14183 -0.01032 0.00000 -0.05340 -0.05341 2.08842 A6 1.99956 0.00371 0.00000 0.02555 0.02553 2.02509 A7 1.93230 0.00928 0.00000 0.04677 0.04658 1.97888 A8 1.88829 -0.00219 0.00000 0.00234 0.00212 1.89041 A9 1.88831 -0.00059 0.00000 0.00934 0.00970 1.89801 A10 1.93251 -0.00184 0.00000 -0.00561 -0.00628 1.92623 A11 1.93257 -0.00460 0.00000 -0.02854 -0.02901 1.90356 A12 1.88832 -0.00019 0.00000 -0.02487 -0.02530 1.86303 A13 1.93271 0.00917 0.00000 0.04627 0.04607 1.97878 A14 1.93220 -0.00178 0.00000 -0.00525 -0.00591 1.92629 A15 1.93222 -0.00454 0.00000 -0.02818 -0.02865 1.90357 A16 1.88840 -0.00218 0.00000 0.00224 0.00202 1.89041 A17 1.88837 -0.00056 0.00000 0.00933 0.00968 1.89805 A18 1.88842 -0.00023 0.00000 -0.02499 -0.02541 1.86301 A19 2.14180 0.00661 0.00000 0.02780 0.02778 2.16957 A20 1.99956 0.00371 0.00000 0.02555 0.02552 2.02508 A21 2.14183 -0.01031 0.00000 -0.05335 -0.05336 2.08847 A22 2.14180 -0.00165 0.00000 -0.00930 -0.00931 2.13249 A23 2.14183 -0.00160 0.00000 -0.00899 -0.00900 2.13283 A24 1.99956 0.00325 0.00000 0.01829 0.01828 2.01784 D1 0.00000 0.00039 0.00000 0.00587 0.00603 0.00603 D2 -3.14159 0.00081 0.00000 0.01879 0.01863 -3.12296 D3 -3.14157 0.00002 0.00000 -0.00172 -0.00156 3.14006 D4 0.00003 0.00044 0.00000 0.01121 0.01104 0.01107 D5 1.04720 0.00184 0.00000 0.05639 0.05643 1.10363 D6 -1.07337 -0.00021 0.00000 0.03294 0.03285 -1.04052 D7 -3.11533 0.00151 0.00000 0.05605 0.05643 -3.05890 D8 -2.09440 0.00145 0.00000 0.04443 0.04425 -2.05016 D9 2.06822 -0.00060 0.00000 0.02098 0.02067 2.08888 D10 0.02625 0.00112 0.00000 0.04409 0.04425 0.07050 D11 1.04720 0.00052 0.00000 0.01097 0.01062 1.05782 D12 -3.14149 0.00263 0.00000 0.04065 0.04034 -3.10115 D13 -1.04728 -0.00180 0.00000 -0.01257 -0.01245 -1.05972 D14 3.14150 0.00265 0.00000 0.04088 0.04057 -3.10112 D15 -1.04719 0.00476 0.00000 0.07055 0.07029 -0.97691 D16 1.04702 0.00033 0.00000 0.01733 0.01750 1.06452 D17 -1.04717 -0.00181 0.00000 -0.01269 -0.01256 -1.05972 D18 1.04733 0.00030 0.00000 0.01698 0.01717 1.06449 D19 3.14154 -0.00413 0.00000 -0.03624 -0.03562 3.10592 D20 1.04720 0.00183 0.00000 0.05625 0.05629 1.10349 D21 -2.09437 0.00144 0.00000 0.04429 0.04411 -2.05026 D22 -1.07331 -0.00022 0.00000 0.03272 0.03264 -1.04066 D23 2.06831 -0.00061 0.00000 0.02076 0.02046 2.08877 D24 -3.11548 0.00152 0.00000 0.05605 0.05642 -3.05906 D25 0.02614 0.00113 0.00000 0.04409 0.04424 0.07037 D26 -3.14157 0.00002 0.00000 -0.00174 -0.00158 3.14004 D27 0.00003 0.00038 0.00000 0.00580 0.00597 0.00600 D28 0.00000 0.00044 0.00000 0.01119 0.01103 0.01102 D29 -3.14159 0.00080 0.00000 0.01873 0.01857 -3.12302 Item Value Threshold Converged? Maximum Force 0.025070 0.000450 NO RMS Force 0.009009 0.000300 NO Maximum Displacement 0.200303 0.001800 NO RMS Displacement 0.088316 0.001200 NO Predicted change in Energy=-9.635222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.204558 -1.755779 -1.684723 2 6 0 5.885764 -2.578073 -0.922648 3 6 0 5.881463 -2.539876 0.611084 4 6 0 4.499577 -2.826243 1.225341 5 6 0 3.948820 -4.212135 0.865377 6 6 0 4.511084 -5.344780 1.214571 7 1 0 4.586738 -0.977758 -1.277853 8 1 0 5.233756 -1.812481 -2.755446 9 1 0 6.503660 -3.329798 -1.372836 10 1 0 6.241855 -1.566467 0.929056 11 1 0 6.589113 -3.269125 0.978643 12 1 0 4.543186 -2.746975 2.307168 13 1 0 3.800110 -2.075670 0.886163 14 1 0 3.037787 -4.224110 0.300201 15 1 0 4.095147 -6.296037 0.945081 16 1 0 5.413849 -5.380485 1.794488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311856 0.000000 3 C 2.518678 1.534213 0.000000 4 C 3.179837 2.568454 1.539132 0.000000 5 C 3.756803 3.101442 2.568311 1.534146 0.000000 6 C 4.665592 3.756610 3.179564 2.518587 1.311854 7 H 1.073574 2.091565 2.772113 3.112953 3.932120 8 H 1.072621 2.090549 3.504590 4.172937 4.529874 9 H 2.064576 1.072173 2.224196 3.319705 3.509319 10 H 2.818450 2.139849 1.085593 2.170335 3.501660 11 H 3.361655 2.141765 1.080589 2.150155 2.805930 12 H 4.165942 3.501822 2.170386 1.085603 2.139796 13 H 2.946907 2.806093 2.150159 1.080582 2.141735 14 H 3.837640 3.509383 3.319606 2.224129 1.072170 15 H 5.362891 4.529677 4.172676 3.504508 2.090552 16 H 5.028638 3.931799 3.112582 2.771998 2.091554 6 7 8 9 10 6 C 0.000000 7 H 5.028796 0.000000 8 H 5.362875 1.816226 0.000000 9 H 3.837342 3.035737 2.413818 0.000000 10 H 4.165662 2.820716 3.827838 2.911457 0.000000 11 H 2.946560 3.788356 4.231102 2.353813 1.738416 12 H 2.818403 3.998050 5.194250 4.210175 2.485612 13 H 3.361610 2.550913 3.922490 3.739665 2.494643 14 H 2.064601 3.927888 4.469364 3.951092 4.210057 15 H 1.072622 5.785083 5.923901 4.469032 5.193981 16 H 1.073575 5.432071 5.784893 3.927461 3.997661 11 12 13 14 15 11 H 0.000000 12 H 2.494682 0.000000 13 H 3.035033 1.738409 0.000000 14 H 3.739546 2.911370 2.353781 0.000000 15 H 3.922141 3.827775 4.231077 2.413868 0.000000 16 H 2.550430 2.820687 3.788273 3.035748 1.816233 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301997 -0.597220 -0.378472 2 6 0 1.440282 -0.332527 0.574603 3 6 0 0.504534 0.883262 0.581234 4 6 0 -0.504700 0.883614 -0.580821 5 6 0 -1.440300 -0.332208 -0.574828 6 6 0 -2.301820 -0.597548 0.378241 7 1 0 2.418051 0.036685 -1.237108 8 1 0 2.941637 -1.457697 -0.347526 9 1 0 1.370288 -0.984746 1.422699 10 1 0 1.112809 1.782012 0.553594 11 1 0 -0.034986 0.901173 1.517327 12 1 0 -1.113059 1.782302 -0.552651 13 1 0 0.034803 0.902133 -1.516904 14 1 0 -1.370361 -0.983880 -1.423345 15 1 0 -2.941424 -1.458036 0.346880 16 1 0 -2.417723 0.035817 1.237298 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6229657 2.0158063 1.9227029 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.7528153230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.684893459 A.U. after 12 cycles Convg = 0.9679D-08 -V/T = 2.0018 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 -0.002171017 0.004193319 -0.002957898 2 6 0.000009544 -0.002795946 0.009903969 3 6 0.006213572 0.000277439 -0.008790318 4 6 -0.008576911 -0.006457909 0.000547246 5 6 0.002706311 0.009892999 -0.000439558 6 6 0.002016041 -0.004592450 0.002431534 7 1 -0.000961217 0.000676550 0.000925166 8 1 0.000667709 -0.000744110 -0.000604927 9 1 -0.000028057 -0.002058536 -0.000966455 10 1 -0.002469443 0.000365101 0.002152269 11 1 0.000880356 -0.001404177 0.000861168 12 1 0.003077972 0.001201630 -0.000081157 13 1 -0.000863184 0.001461980 -0.000793544 14 1 -0.000858892 -0.000250012 -0.002091963 15 1 -0.001006237 -0.000142296 -0.000574716 16 1 0.001363451 0.000376418 0.000479186 ------------------------------------------------------------------- Cartesian Forces: Max 0.009903969 RMS 0.003388907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006286694 RMS 0.001873651 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.50D-03 DEPred=-9.64D-03 R= 8.83D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9873D-01 Trust test= 8.83D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00239 0.00763 0.01416 0.01419 Eigenvalues --- 0.03069 0.03069 0.03069 0.03076 0.04091 Eigenvalues --- 0.04102 0.05491 0.05663 0.09253 0.09456 Eigenvalues --- 0.12907 0.12970 0.15801 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.21883 0.21959 Eigenvalues --- 0.22000 0.22817 0.27034 0.28519 0.31771 Eigenvalues --- 0.31854 0.31854 0.32160 0.32617 0.33847 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.36696 Eigenvalues --- 0.60481 0.629721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.81227506D-03 EMin= 2.36824098D-03 Quartic linear search produced a step of -0.04370. Iteration 1 RMS(Cart)= 0.10669997 RMS(Int)= 0.00446199 Iteration 2 RMS(Cart)= 0.00611848 RMS(Int)= 0.00008740 Iteration 3 RMS(Cart)= 0.00001159 RMS(Int)= 0.00008681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47905 0.00540 0.00116 0.00639 0.00755 2.48660 R2 2.02876 0.00139 0.00204 0.00021 0.00225 2.03101 R3 2.02696 0.00066 0.00212 -0.00197 0.00015 2.02711 R4 2.89924 -0.00629 0.00048 -0.02165 -0.02117 2.87807 R5 2.02611 0.00183 0.00215 0.00123 0.00338 2.02950 R6 2.90854 0.00144 -0.00321 0.00998 0.00677 2.91531 R7 2.05147 0.00014 0.00261 -0.00429 -0.00169 2.04979 R8 2.04202 0.00182 0.00302 -0.00007 0.00295 2.04497 R9 2.89912 -0.00624 0.00048 -0.02152 -0.02104 2.87808 R10 2.05149 0.00013 0.00261 -0.00432 -0.00171 2.04978 R11 2.04200 0.00182 0.00302 -0.00005 0.00297 2.04497 R12 2.47905 0.00540 0.00116 0.00639 0.00755 2.48660 R13 2.02611 0.00184 0.00215 0.00123 0.00339 2.02950 R14 2.02696 0.00066 0.00212 -0.00197 0.00014 2.02711 R15 2.02876 0.00139 0.00204 0.00021 0.00225 2.03101 A1 2.13285 0.00008 0.00039 -0.00026 0.00013 2.13298 A2 2.13248 -0.00101 0.00041 -0.00670 -0.00629 2.12619 A3 2.01783 0.00094 -0.00080 0.00699 0.00619 2.02402 A4 2.16962 -0.00046 -0.00122 0.00027 -0.00096 2.16866 A5 2.08842 0.00000 0.00233 -0.00470 -0.00238 2.08604 A6 2.02509 0.00047 -0.00112 0.00452 0.00340 2.02848 A7 1.97888 -0.00389 -0.00204 -0.01520 -0.01723 1.96165 A8 1.89041 0.00299 -0.00009 0.01790 0.01755 1.90796 A9 1.89801 0.00155 -0.00042 0.01225 0.01172 1.90972 A10 1.92623 -0.00130 0.00027 -0.01874 -0.01838 1.90785 A11 1.90356 0.00082 0.00127 -0.00158 -0.00021 1.90335 A12 1.86303 0.00010 0.00111 0.00715 0.00809 1.87111 A13 1.97878 -0.00386 -0.00201 -0.01510 -0.01712 1.96166 A14 1.92629 -0.00132 0.00026 -0.01881 -0.01846 1.90783 A15 1.90357 0.00081 0.00125 -0.00159 -0.00024 1.90334 A16 1.89041 0.00299 -0.00009 0.01791 0.01756 1.90798 A17 1.89805 0.00154 -0.00042 0.01221 0.01168 1.90974 A18 1.86301 0.00011 0.00111 0.00715 0.00809 1.87110 A19 2.16957 -0.00045 -0.00121 0.00032 -0.00091 2.16867 A20 2.02508 0.00047 -0.00112 0.00454 0.00341 2.02849 A21 2.08847 -0.00002 0.00233 -0.00477 -0.00245 2.08602 A22 2.13249 -0.00101 0.00041 -0.00670 -0.00630 2.12619 A23 2.13283 0.00008 0.00039 -0.00025 0.00014 2.13297 A24 2.01784 0.00093 -0.00080 0.00698 0.00618 2.02402 D1 0.00603 -0.00020 -0.00026 -0.00288 -0.00316 0.00287 D2 -3.12296 -0.00038 -0.00081 -0.01142 -0.01222 -3.13518 D3 3.14006 0.00004 0.00007 0.00329 0.00335 -3.13978 D4 0.01107 -0.00014 -0.00048 -0.00525 -0.00571 0.00536 D5 1.10363 -0.00010 -0.00247 0.12647 0.12395 1.22758 D6 -1.04052 0.00201 -0.00144 0.14766 0.14639 -0.89412 D7 -3.05890 -0.00053 -0.00247 0.12314 0.12053 -2.93837 D8 -2.05016 0.00007 -0.00193 0.13467 0.13270 -1.91745 D9 2.08888 0.00218 -0.00090 0.15586 0.15514 2.24403 D10 0.07050 -0.00036 -0.00193 0.13134 0.12928 0.19978 D11 1.05782 0.00009 -0.00046 0.03006 0.02949 1.08731 D12 -3.10115 0.00027 -0.00176 0.02880 0.02706 -3.07409 D13 -1.05972 0.00012 0.00054 0.02568 0.02614 -1.03358 D14 -3.10112 0.00027 -0.00177 0.02876 0.02702 -3.07411 D15 -0.97691 0.00045 -0.00307 0.02749 0.02459 -0.95232 D16 1.06452 0.00030 -0.00076 0.02438 0.02367 1.08819 D17 -1.05972 0.00013 0.00055 0.02569 0.02616 -1.03357 D18 1.06449 0.00031 -0.00075 0.02443 0.02373 1.08822 D19 3.10592 0.00016 0.00156 0.02131 0.02281 3.12873 D20 1.10349 -0.00010 -0.00246 0.12653 0.12402 1.22752 D21 -2.05026 0.00007 -0.00193 0.13467 0.13272 -1.91755 D22 -1.04066 0.00201 -0.00143 0.14774 0.14648 -0.89419 D23 2.08877 0.00218 -0.00089 0.15588 0.15517 2.24393 D24 -3.05906 -0.00053 -0.00247 0.12323 0.12062 -2.93844 D25 0.07037 -0.00036 -0.00193 0.13137 0.12931 0.19969 D26 3.14004 0.00004 0.00007 0.00331 0.00336 -3.13979 D27 0.00600 -0.00020 -0.00026 -0.00284 -0.00312 0.00288 D28 0.01102 -0.00014 -0.00048 -0.00517 -0.00564 0.00538 D29 -3.12302 -0.00037 -0.00081 -0.01132 -0.01212 -3.13514 Item Value Threshold Converged? Maximum Force 0.006287 0.000450 NO RMS Force 0.001874 0.000300 NO Maximum Displacement 0.365993 0.001800 NO RMS Displacement 0.105105 0.001200 NO Predicted change in Energy=-1.126277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.232307 -1.661800 -1.684502 2 6 0 5.831967 -2.572082 -0.947443 3 6 0 5.870202 -2.553405 0.574970 4 6 0 4.493597 -2.857887 1.201244 5 6 0 3.990106 -4.250845 0.846651 6 6 0 4.510845 -5.366871 1.310096 7 1 0 4.718841 -0.822201 -1.252590 8 1 0 5.228339 -1.714322 -2.755906 9 1 0 6.337576 -3.390524 -1.424841 10 1 0 6.211086 -1.580881 0.913450 11 1 0 6.587318 -3.283937 0.925853 12 1 0 4.561682 -2.764699 2.279784 13 1 0 3.779446 -2.119642 0.860601 14 1 0 3.152935 -4.296264 0.175473 15 1 0 4.125516 -6.328762 1.032663 16 1 0 5.344704 -5.371670 1.988163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315850 0.000000 3 C 2.511391 1.523008 0.000000 4 C 3.209960 2.547504 1.542715 0.000000 5 C 3.827917 3.070745 2.547523 1.523014 0.000000 6 C 4.818265 3.827884 3.209962 2.511404 1.315851 7 H 1.074765 2.096246 2.768154 3.196256 4.085763 8 H 1.072699 2.090612 3.494394 4.184092 4.576635 9 H 2.068219 1.073963 2.217759 3.252735 3.377935 10 H 2.777393 2.142227 1.084700 2.159476 3.473604 11 H 3.358770 2.141619 1.082151 2.154304 2.772489 12 H 4.169135 3.473575 2.159458 1.084697 2.142242 13 H 2.966137 2.772466 2.154297 1.082152 2.141634 14 H 3.837147 3.378012 3.252799 2.217772 1.073963 15 H 5.512577 4.576619 4.184105 3.494407 2.090616 16 H 5.221516 4.085695 3.196229 2.768164 2.096243 6 7 8 9 10 6 C 0.000000 7 H 5.221556 0.000000 8 H 5.512557 1.820832 0.000000 9 H 3.837027 3.040766 2.410766 0.000000 10 H 4.169157 2.737539 3.801023 2.959462 0.000000 11 H 2.966142 3.781132 4.226803 2.366325 1.744163 12 H 2.777441 4.034311 5.187090 4.155684 2.447208 13 H 3.358792 2.651677 3.916976 3.658198 2.491170 14 H 2.068209 4.069464 4.423428 3.677406 4.155744 15 H 1.072698 5.991379 6.071452 4.423323 5.187118 16 H 1.074765 5.620663 5.991321 4.069316 4.034316 11 12 13 14 15 11 H 0.000000 12 H 2.491173 0.000000 13 H 3.040392 1.744154 0.000000 14 H 3.658260 2.959457 2.366347 0.000000 15 H 3.916994 3.801065 4.226826 2.410754 0.000000 16 H 2.651645 2.737602 3.781152 3.040756 1.820831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385119 -0.534839 -0.339333 2 6 0 1.432843 -0.359214 0.551615 3 6 0 0.502225 0.845923 0.585485 4 6 0 -0.502211 0.845957 -0.585445 5 6 0 -1.432866 -0.359162 -0.551646 6 6 0 -2.385112 -0.534854 0.339323 7 1 0 2.577303 0.177865 -1.120511 8 1 0 3.018000 -1.400867 -0.327529 9 1 0 1.282305 -1.096716 1.317660 10 1 0 1.091932 1.755712 0.552268 11 1 0 -0.044106 0.852478 1.519578 12 1 0 -1.091877 1.755768 -0.552180 13 1 0 0.044131 0.852559 -1.519533 14 1 0 -1.282411 -1.096589 -1.317780 15 1 0 -3.018019 -1.400861 0.327461 16 1 0 -2.577247 0.177782 1.120574 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1170486 1.9502439 1.8673783 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.5528859147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.686517005 A.U. after 12 cycles Convg = 0.3854D-08 -V/T = 2.0018 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 0.000184226 0.000489132 -0.000200724 2 6 0.000420774 -0.000064456 0.002357233 3 6 0.002776972 0.002125613 -0.004534967 4 6 -0.003522694 -0.004069809 0.001946694 5 6 0.000429301 0.002280770 0.000592319 6 6 -0.000105576 -0.000284368 0.000469345 7 1 0.000249444 0.000478318 0.000528924 8 1 -0.000116722 -0.000336684 -0.000540126 9 1 -0.000833049 -0.001011927 -0.000485599 10 1 -0.000682798 0.000805302 0.000429925 11 1 -0.000042473 -0.000537486 0.000412301 12 1 0.000974199 -0.000043271 0.000589750 13 1 0.000040515 0.000531079 -0.000418268 14 1 0.000313318 -0.000341993 -0.001319367 15 1 -0.000173630 -0.000417528 -0.000463110 16 1 0.000088193 0.000397307 0.000635671 ------------------------------------------------------------------- Cartesian Forces: Max 0.004534967 RMS 0.001346787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002955480 RMS 0.000707210 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.62D-03 DEPred=-1.13D-03 R= 1.44D+00 SS= 1.41D+00 RLast= 4.79D-01 DXNew= 8.4853D-01 1.4370D+00 Trust test= 1.44D+00 RLast= 4.79D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Linear search step of 0.958 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.15967116 RMS(Int)= 0.03288266 Iteration 2 RMS(Cart)= 0.04727692 RMS(Int)= 0.00124281 Iteration 3 RMS(Cart)= 0.00169693 RMS(Int)= 0.00051009 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00051009 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48660 0.00041 0.01509 0.00000 0.01509 2.50169 R2 2.03101 0.00047 0.00450 0.00000 0.00450 2.03552 R3 2.02711 0.00056 0.00029 0.00000 0.00029 2.02740 R4 2.87807 -0.00165 -0.04235 0.00000 -0.04235 2.83572 R5 2.02950 0.00059 0.00676 0.00000 0.00676 2.03626 R6 2.91531 0.00296 0.01354 0.00000 0.01354 2.92885 R7 2.04979 0.00064 -0.00338 0.00000 -0.00338 2.04641 R8 2.04497 0.00047 0.00590 0.00000 0.00590 2.05087 R9 2.87808 -0.00166 -0.04207 0.00000 -0.04207 2.83601 R10 2.04978 0.00064 -0.00342 0.00000 -0.00342 2.04636 R11 2.04497 0.00047 0.00594 0.00000 0.00594 2.05091 R12 2.48660 0.00041 0.01511 0.00000 0.01511 2.50171 R13 2.02950 0.00059 0.00678 0.00000 0.00678 2.03627 R14 2.02711 0.00056 0.00029 0.00000 0.00029 2.02740 R15 2.03101 0.00047 0.00450 0.00000 0.00450 2.03551 A1 2.13298 -0.00039 0.00026 0.00000 0.00022 2.13320 A2 2.12619 -0.00001 -0.01259 0.00000 -0.01262 2.11356 A3 2.02402 0.00040 0.01238 0.00000 0.01234 2.03636 A4 2.16866 -0.00052 -0.00192 0.00000 -0.00198 2.16667 A5 2.08604 -0.00003 -0.00476 0.00000 -0.00482 2.08122 A6 2.02848 0.00055 0.00679 0.00000 0.00673 2.03521 A7 1.96165 -0.00096 -0.03447 0.00000 -0.03447 1.92718 A8 1.90796 0.00047 0.03509 0.00000 0.03343 1.94139 A9 1.90972 0.00068 0.02344 0.00000 0.02285 1.93258 A10 1.90785 0.00032 -0.03676 0.00000 -0.03639 1.87145 A11 1.90335 -0.00067 -0.00042 0.00000 0.00005 1.90340 A12 1.87111 0.00021 0.01617 0.00000 0.01503 1.88614 A13 1.96166 -0.00097 -0.03423 0.00000 -0.03423 1.92743 A14 1.90783 0.00032 -0.03693 0.00000 -0.03656 1.87127 A15 1.90334 -0.00067 -0.00047 0.00000 -0.00001 1.90333 A16 1.90798 0.00047 0.03513 0.00000 0.03347 1.94144 A17 1.90974 0.00068 0.02337 0.00000 0.02279 1.93252 A18 1.87110 0.00021 0.01617 0.00000 0.01502 1.88613 A19 2.16867 -0.00052 -0.00181 0.00000 -0.00188 2.16679 A20 2.02849 0.00055 0.00683 0.00000 0.00676 2.03525 A21 2.08602 -0.00003 -0.00490 0.00000 -0.00496 2.08106 A22 2.12619 -0.00001 -0.01259 0.00000 -0.01263 2.11357 A23 2.13297 -0.00039 0.00028 0.00000 0.00025 2.13322 A24 2.02402 0.00040 0.01236 0.00000 0.01232 2.03634 D1 0.00287 0.00053 -0.00632 0.00000 -0.00636 -0.00350 D2 -3.13518 0.00025 -0.02444 0.00000 -0.02439 3.12362 D3 -3.13978 0.00037 0.00670 0.00000 0.00665 -3.13314 D4 0.00536 0.00009 -0.01143 0.00000 -0.01138 -0.00602 D5 1.22758 0.00096 0.24791 0.00000 0.24762 1.47521 D6 -0.89412 0.00087 0.29278 0.00000 0.29370 -0.60042 D7 -2.93837 -0.00006 0.24106 0.00000 0.24032 -2.69805 D8 -1.91745 0.00123 0.26541 0.00000 0.26519 -1.65226 D9 2.24403 0.00114 0.31029 0.00000 0.31127 2.55530 D10 0.19978 0.00022 0.25856 0.00000 0.25789 0.45767 D11 1.08731 -0.00023 0.05898 0.00000 0.05821 1.14552 D12 -3.07409 -0.00004 0.05412 0.00000 0.05420 -3.01989 D13 -1.03358 0.00001 0.05228 0.00000 0.05182 -0.98176 D14 -3.07411 -0.00004 0.05403 0.00000 0.05411 -3.01999 D15 -0.95232 0.00014 0.04918 0.00000 0.05010 -0.90221 D16 1.08819 0.00020 0.04734 0.00000 0.04772 1.13591 D17 -1.03357 0.00001 0.05232 0.00000 0.05185 -0.98171 D18 1.08822 0.00019 0.04746 0.00000 0.04784 1.13606 D19 3.12873 0.00025 0.04562 0.00000 0.04546 -3.10900 D20 1.22752 0.00096 0.24805 0.00000 0.24777 1.47528 D21 -1.91755 0.00123 0.26543 0.00000 0.26522 -1.65233 D22 -0.89419 0.00087 0.29295 0.00000 0.29387 -0.60032 D23 2.24393 0.00114 0.31034 0.00000 0.31132 2.55525 D24 -2.93844 -0.00006 0.24124 0.00000 0.24051 -2.69793 D25 0.19969 0.00022 0.25863 0.00000 0.25796 0.45764 D26 -3.13979 0.00037 0.00672 0.00000 0.00667 -3.13311 D27 0.00288 0.00053 -0.00624 0.00000 -0.00629 -0.00341 D28 0.00538 0.00009 -0.01128 0.00000 -0.01123 -0.00584 D29 -3.13514 0.00025 -0.02424 0.00000 -0.02419 3.12386 Item Value Threshold Converged? Maximum Force 0.002955 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.683002 0.001800 NO RMS Displacement 0.199558 0.001200 NO Predicted change in Energy=-1.874174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.294329 -1.506070 -1.683840 2 6 0 5.716322 -2.550468 -0.988354 3 6 0 5.846292 -2.570042 0.506477 4 6 0 4.486950 -2.921414 1.162879 5 6 0 4.085506 -4.325515 0.817050 6 6 0 4.496073 -5.398988 1.474056 7 1 0 5.006635 -0.580876 -1.213206 8 1 0 5.212811 -1.548414 -2.752754 9 1 0 5.976147 -3.458355 -1.507323 10 1 0 6.145206 -1.601206 0.886879 11 1 0 6.588813 -3.297669 0.817995 12 1 0 4.606450 -2.799725 2.232249 13 1 0 3.736954 -2.213322 0.825276 14 1 0 3.431223 -4.445558 -0.030662 15 1 0 4.183899 -6.382180 1.179282 16 1 0 5.162856 -5.335989 2.317662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323838 0.000000 3 C 2.496835 1.500598 0.000000 4 C 3.280071 2.505347 1.549882 0.000000 5 C 3.957900 3.011617 2.505695 1.500751 0.000000 6 C 5.075858 3.958098 3.280585 2.497056 1.323845 7 H 1.077148 2.105590 2.760274 3.375496 4.358066 8 H 1.072854 2.090631 3.473845 4.212384 4.661180 9 H 2.075440 1.077542 2.204847 3.104189 3.119167 10 H 2.709546 2.145120 1.082912 2.137507 3.416006 11 H 3.338367 2.140665 1.085275 2.162947 2.706106 12 H 4.181204 3.415586 2.137346 1.082885 2.145275 13 H 3.036657 2.705702 2.162912 1.085294 2.140774 14 H 3.852889 3.119330 3.104615 2.205020 1.077549 15 H 5.762549 4.661436 4.212910 3.474048 2.090637 16 H 5.540539 4.358348 3.376083 2.760533 2.105606 6 7 8 9 10 6 C 0.000000 7 H 5.540420 0.000000 8 H 5.762513 1.829986 0.000000 9 H 3.852960 3.050631 2.404507 0.000000 10 H 4.181813 2.597648 3.757536 3.034763 0.000000 11 H 3.037353 3.742998 4.207555 2.410038 1.754856 12 H 2.709836 4.117596 5.175297 4.036615 2.369437 13 H 3.338509 2.903856 3.927156 3.464839 2.485590 14 H 2.075358 4.337753 4.356292 3.103504 4.037069 15 H 1.072852 6.328983 6.315446 4.356461 5.175899 16 H 1.077144 5.924739 6.329086 4.337910 4.118343 11 12 13 14 15 11 H 0.000000 12 H 2.485522 0.000000 13 H 3.051059 1.754840 0.000000 14 H 3.465291 3.034912 2.410182 0.000000 15 H 3.927893 3.757828 4.207666 2.404369 0.000000 16 H 2.904668 2.597984 3.743188 3.050581 1.829967 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.523246 -0.427629 0.271405 2 6 0 -1.429350 -0.402552 -0.473785 3 6 0 -0.511211 0.779404 -0.582393 4 6 0 0.510897 0.778995 0.582695 5 6 0 1.429414 -0.402805 0.473476 6 6 0 2.523497 -0.427290 -0.271474 7 1 0 -2.833090 0.415887 0.865311 8 1 0 -3.141359 -1.303235 0.319017 9 1 0 -1.155306 -1.279849 -1.036231 10 1 0 -1.061760 1.710200 -0.525703 11 1 0 0.026127 0.763051 -1.525167 12 1 0 1.061170 1.709961 0.526630 13 1 0 -0.026513 0.761913 1.525437 14 1 0 1.155568 -1.280516 1.035387 15 1 0 3.141727 -1.302788 -0.319479 16 1 0 2.833428 0.416635 -0.864747 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2372417 1.8472911 1.7658480 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.3332090512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.688013807 A.U. after 13 cycles Convg = 0.2241D-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 0.002334156 -0.008018802 0.004274938 2 6 0.001944523 0.008767543 -0.012580282 3 6 -0.003276657 0.004010948 0.004145977 4 6 0.005432178 0.001629352 0.003414737 5 6 -0.003815143 -0.013657343 0.006004375 6 6 -0.002699687 0.007058224 -0.005575108 7 1 0.002245917 -0.000949169 -0.000649560 8 1 -0.001298161 0.000943802 -0.000349615 9 1 -0.000868000 0.001177911 0.001030740 10 1 0.002949780 0.002237859 -0.003223836 11 1 -0.001790165 0.001014409 -0.000253945 12 1 -0.003212942 -0.002883282 0.002415871 13 1 0.001793785 -0.001035612 0.000249703 14 1 0.001461108 0.000362490 0.000985416 15 1 0.001285807 -0.000956521 0.000332585 16 1 -0.002486499 0.000298190 -0.000221995 ------------------------------------------------------------------- Cartesian Forces: Max 0.013657343 RMS 0.004137801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009111111 RMS 0.003072343 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00237 0.00770 0.01397 0.01403 Eigenvalues --- 0.03067 0.03069 0.03069 0.03154 0.04446 Eigenvalues --- 0.04532 0.05678 0.05862 0.08739 0.08826 Eigenvalues --- 0.12547 0.13515 0.15778 0.15999 0.16000 Eigenvalues --- 0.16000 0.16053 0.16132 0.21863 0.21949 Eigenvalues --- 0.22000 0.24204 0.26369 0.28519 0.31765 Eigenvalues --- 0.31854 0.31854 0.32166 0.33454 0.33867 Eigenvalues --- 0.33875 0.33875 0.33875 0.33929 0.38914 Eigenvalues --- 0.60481 0.668291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.81679441D-03 EMin= 9.03462520D-04 Quartic linear search produced a step of -0.02015. Iteration 1 RMS(Cart)= 0.10340958 RMS(Int)= 0.00463625 Iteration 2 RMS(Cart)= 0.00614368 RMS(Int)= 0.00005469 Iteration 3 RMS(Cart)= 0.00000957 RMS(Int)= 0.00005437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50169 -0.00910 -0.00030 -0.00476 -0.00506 2.49663 R2 2.03552 -0.00170 -0.00009 0.00083 0.00074 2.03625 R3 2.02740 0.00041 -0.00001 0.00383 0.00383 2.03123 R4 2.83572 0.00789 0.00085 0.00827 0.00913 2.84484 R5 2.03626 -0.00170 -0.00014 0.00132 0.00118 2.03744 R6 2.92885 0.00727 -0.00027 0.01304 0.01277 2.94162 R7 2.04641 0.00168 0.00007 0.00633 0.00640 2.05280 R8 2.05087 -0.00198 -0.00012 0.00151 0.00139 2.05227 R9 2.83601 0.00777 0.00085 0.00808 0.00893 2.84494 R10 2.04636 0.00171 0.00007 0.00637 0.00644 2.05279 R11 2.05091 -0.00199 -0.00012 0.00149 0.00137 2.05228 R12 2.50171 -0.00911 -0.00030 -0.00477 -0.00508 2.49663 R13 2.03627 -0.00170 -0.00014 0.00131 0.00118 2.03745 R14 2.02740 0.00041 -0.00001 0.00383 0.00383 2.03122 R15 2.03551 -0.00170 -0.00009 0.00083 0.00074 2.03625 A1 2.13320 -0.00124 0.00000 -0.00447 -0.00450 2.12870 A2 2.11356 0.00196 0.00025 0.00560 0.00583 2.11940 A3 2.03636 -0.00072 -0.00025 -0.00100 -0.00128 2.03509 A4 2.16667 0.00092 0.00004 -0.00068 -0.00070 2.16597 A5 2.08122 -0.00025 0.00010 0.00165 0.00168 2.08290 A6 2.03521 -0.00068 -0.00014 -0.00122 -0.00142 2.03379 A7 1.92718 0.00663 0.00069 0.00820 0.00882 1.93599 A8 1.94139 -0.00483 -0.00067 -0.00617 -0.00702 1.93437 A9 1.93258 -0.00140 -0.00046 -0.00630 -0.00677 1.92581 A10 1.87145 0.00292 0.00073 0.01991 0.02064 1.89210 A11 1.90340 -0.00410 0.00000 -0.01888 -0.01883 1.88456 A12 1.88614 0.00075 -0.00030 0.00356 0.00336 1.88950 A13 1.92743 0.00656 0.00069 0.00806 0.00867 1.93611 A14 1.87127 0.00297 0.00074 0.02004 0.02079 1.89205 A15 1.90333 -0.00408 0.00000 -0.01884 -0.01879 1.88454 A16 1.94144 -0.00483 -0.00067 -0.00623 -0.00708 1.93436 A17 1.93252 -0.00138 -0.00046 -0.00630 -0.00677 1.92575 A18 1.88613 0.00074 -0.00030 0.00360 0.00339 1.88952 A19 2.16679 0.00089 0.00004 -0.00075 -0.00077 2.16602 A20 2.03525 -0.00068 -0.00014 -0.00125 -0.00145 2.03380 A21 2.08106 -0.00021 0.00010 0.00174 0.00178 2.08284 A22 2.11357 0.00196 0.00025 0.00559 0.00582 2.11938 A23 2.13322 -0.00124 -0.00001 -0.00446 -0.00449 2.12873 A24 2.03634 -0.00071 -0.00025 -0.00099 -0.00127 2.03507 D1 -0.00350 0.00178 0.00013 0.03844 0.03858 0.03509 D2 3.12362 0.00141 0.00049 0.01658 0.01706 3.14068 D3 -3.13314 0.00095 -0.00013 0.02521 0.02509 -3.10805 D4 -0.00602 0.00058 0.00023 0.00335 0.00357 -0.00245 D5 1.47521 0.00282 -0.00499 0.15721 0.15220 1.62741 D6 -0.60042 -0.00204 -0.00592 0.13096 0.12508 -0.47534 D7 -2.69805 0.00115 -0.00484 0.13477 0.12993 -2.56812 D8 -1.65226 0.00318 -0.00534 0.17852 0.17314 -1.47911 D9 2.55530 -0.00169 -0.00627 0.15227 0.14602 2.70132 D10 0.45767 0.00151 -0.00520 0.15608 0.15088 0.60854 D11 1.14552 -0.00029 -0.00117 -0.02585 -0.02713 1.11839 D12 -3.01989 -0.00046 -0.00109 -0.01617 -0.01723 -3.03711 D13 -0.98176 -0.00010 -0.00104 -0.01086 -0.01199 -0.99375 D14 -3.01999 -0.00044 -0.00109 -0.01610 -0.01716 -3.03715 D15 -0.90221 -0.00061 -0.00101 -0.00642 -0.00725 -0.90947 D16 1.13591 -0.00025 -0.00096 -0.00111 -0.00202 1.13389 D17 -0.98171 -0.00010 -0.00104 -0.01093 -0.01206 -0.99377 D18 1.13606 -0.00027 -0.00096 -0.00124 -0.00215 1.13391 D19 -3.10900 0.00009 -0.00092 0.00407 0.00308 -3.10592 D20 1.47528 0.00283 -0.00499 0.15708 0.15207 1.62736 D21 -1.65233 0.00319 -0.00534 0.17849 0.17311 -1.47922 D22 -0.60032 -0.00205 -0.00592 0.13079 0.12491 -0.47541 D23 2.55525 -0.00169 -0.00627 0.15219 0.14594 2.70120 D24 -2.69793 0.00115 -0.00485 0.13460 0.12976 -2.56817 D25 0.45764 0.00151 -0.00520 0.15601 0.15080 0.60844 D26 -3.13311 0.00095 -0.00013 0.02518 0.02506 -3.10805 D27 -0.00341 0.00177 0.00013 0.03836 0.03850 0.03509 D28 -0.00584 0.00058 0.00023 0.00323 0.00344 -0.00240 D29 3.12386 0.00140 0.00049 0.01641 0.01688 3.14074 Item Value Threshold Converged? Maximum Force 0.009111 0.000450 NO RMS Force 0.003072 0.000300 NO Maximum Displacement 0.337640 0.001800 NO RMS Displacement 0.102388 0.001200 NO Predicted change in Energy=-1.804258D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.331850 -1.447949 -1.712823 2 6 0 5.663030 -2.520793 -1.016560 3 6 0 5.827443 -2.538324 0.479759 4 6 0 4.502746 -2.960727 1.179675 5 6 0 4.131294 -4.374513 0.819542 6 6 0 4.467680 -5.433694 1.533993 7 1 0 5.185306 -0.487829 -1.246150 8 1 0 5.196262 -1.490968 -2.778247 9 1 0 5.798281 -3.460845 -1.526908 10 1 0 6.112566 -1.557142 0.848581 11 1 0 6.598797 -3.246998 0.766496 12 1 0 4.633813 -2.857234 2.253053 13 1 0 3.723123 -2.273617 0.864221 14 1 0 3.583494 -4.509329 -0.099259 15 1 0 4.205208 -6.427743 1.220411 16 1 0 5.015574 -5.348083 2.457882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321157 0.000000 3 C 2.498388 1.505427 0.000000 4 C 3.367857 2.522549 1.556641 0.000000 5 C 4.052035 3.025519 2.522690 1.505478 0.000000 6 C 5.212942 4.052058 3.368016 2.498467 1.321159 7 H 1.077539 2.100923 2.756017 3.530686 4.525963 8 H 1.074878 2.093311 3.479935 4.278587 4.732132 9 H 2.074578 1.078168 2.208757 3.042060 3.019846 10 H 2.679968 2.146964 1.086298 2.161295 3.444396 11 H 3.314929 2.140636 1.086013 2.155481 2.713426 12 H 4.266323 3.444249 2.161256 1.086291 2.147001 13 H 3.148156 2.713240 2.155468 1.086022 2.140646 14 H 3.877162 3.019965 3.042274 2.208815 1.078172 15 H 5.888254 4.732182 4.278761 3.479999 2.093302 16 H 5.718903 4.525983 3.530843 2.756134 2.100940 6 7 8 9 10 6 C 0.000000 7 H 5.718895 0.000000 8 H 5.888237 1.831319 0.000000 9 H 3.877080 3.048506 2.410123 0.000000 10 H 4.266508 2.528070 3.741373 3.060361 0.000000 11 H 3.148388 3.696176 4.197136 2.438496 1.760333 12 H 2.680073 4.261765 5.243759 4.001055 2.418573 13 H 3.314973 3.127408 4.006276 3.381315 2.494597 14 H 2.074548 4.478127 4.346090 2.835980 4.001251 15 H 1.074877 6.505928 6.429868 4.346048 5.243952 16 H 1.077537 6.113160 6.505923 4.478041 4.261980 11 12 13 14 15 11 H 0.000000 12 H 2.494581 0.000000 13 H 3.037519 1.760346 0.000000 14 H 3.381577 3.060385 2.438483 0.000000 15 H 4.006551 3.741469 4.197147 2.410056 0.000000 16 H 3.127609 2.528246 3.696286 3.048496 1.831309 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594831 -0.406922 0.245689 2 6 0 -1.453415 -0.418517 -0.419512 3 6 0 -0.544188 0.773482 -0.556469 4 6 0 0.544077 0.773366 0.556548 5 6 0 1.453460 -0.418561 0.419441 6 6 0 2.594898 -0.406818 -0.245723 7 1 0 -2.971208 0.485838 0.717293 8 1 0 -3.196655 -1.292327 0.341752 9 1 0 -1.116308 -1.336076 -0.874362 10 1 0 -1.107741 1.699421 -0.485140 11 1 0 -0.040040 0.755187 -1.518199 12 1 0 1.107547 1.699364 0.485424 13 1 0 0.039901 0.754808 1.518268 14 1 0 1.116472 -1.336214 0.874202 15 1 0 3.196770 -1.292182 -0.341854 16 1 0 2.971258 0.486002 -0.717223 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7233725 1.7806021 1.6858907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.1679819056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.690180634 A.U. after 12 cycles Convg = 0.3506D-08 -V/T = 2.0019 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 0.001806472 -0.004162930 0.001945082 2 6 -0.000439742 0.005349677 -0.007104860 3 6 -0.000730497 -0.000147006 0.004004504 4 6 0.002008134 0.003495033 0.000472372 5 6 -0.000671292 -0.008257758 0.003210094 6 6 -0.002035725 0.003562818 -0.002747738 7 1 0.000726240 -0.001681277 -0.000968824 8 1 -0.000179543 0.000884449 0.001108141 9 1 -0.000504783 0.001413346 0.001599868 10 1 0.000214321 -0.000516814 -0.002504677 11 1 -0.000375487 0.001829707 -0.000478926 12 1 -0.001211917 -0.002068604 -0.000923223 13 1 0.000656348 -0.001112336 0.001440999 14 1 0.001389636 0.000889011 0.001453115 15 1 0.000780059 0.000684932 0.000980386 16 1 -0.001432222 -0.000162247 -0.001486313 ------------------------------------------------------------------- Cartesian Forces: Max 0.008257758 RMS 0.002428216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005719253 RMS 0.001647674 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.17D-03 DEPred=-1.80D-03 R= 1.20D+00 SS= 1.41D+00 RLast= 5.18D-01 DXNew= 1.4270D+00 1.5542D+00 Trust test= 1.20D+00 RLast= 5.18D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00237 0.00745 0.01407 0.01446 Eigenvalues --- 0.03064 0.03069 0.03069 0.03186 0.04405 Eigenvalues --- 0.05009 0.05666 0.05789 0.07769 0.08910 Eigenvalues --- 0.12599 0.12941 0.15482 0.15947 0.15994 Eigenvalues --- 0.16000 0.16000 0.16158 0.21851 0.21971 Eigenvalues --- 0.22002 0.22644 0.25727 0.28519 0.31551 Eigenvalues --- 0.31854 0.31854 0.32292 0.33192 0.33841 Eigenvalues --- 0.33873 0.33875 0.33875 0.33875 0.35789 Eigenvalues --- 0.58463 0.604811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.61574328D-04 EMin= 9.22088467D-04 Quartic linear search produced a step of 0.83216. Iteration 1 RMS(Cart)= 0.13203163 RMS(Int)= 0.01403613 Iteration 2 RMS(Cart)= 0.01938740 RMS(Int)= 0.00016724 Iteration 3 RMS(Cart)= 0.00032980 RMS(Int)= 0.00006923 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49663 -0.00572 -0.00421 -0.00442 -0.00863 2.48799 R2 2.03625 -0.00202 0.00061 -0.00514 -0.00452 2.03173 R3 2.03123 -0.00111 0.00318 -0.00480 -0.00162 2.02961 R4 2.84484 0.00327 0.00759 -0.00229 0.00530 2.85015 R5 2.03744 -0.00205 0.00098 -0.00495 -0.00397 2.03347 R6 2.94162 0.00232 0.01063 -0.00154 0.00909 2.95072 R7 2.05280 -0.00126 0.00532 -0.00851 -0.00319 2.04961 R8 2.05227 -0.00159 0.00116 -0.00191 -0.00075 2.05152 R9 2.84494 0.00323 0.00743 -0.00222 0.00522 2.85016 R10 2.05279 -0.00126 0.00536 -0.00854 -0.00318 2.04961 R11 2.05228 -0.00159 0.00114 -0.00191 -0.00076 2.05152 R12 2.49663 -0.00572 -0.00422 -0.00441 -0.00864 2.48799 R13 2.03745 -0.00206 0.00098 -0.00496 -0.00398 2.03347 R14 2.03122 -0.00111 0.00318 -0.00480 -0.00161 2.02961 R15 2.03625 -0.00202 0.00062 -0.00514 -0.00452 2.03173 A1 2.12870 -0.00055 -0.00375 -0.00092 -0.00469 2.12401 A2 2.11940 0.00118 0.00485 0.00389 0.00871 2.12811 A3 2.03509 -0.00063 -0.00106 -0.00297 -0.00406 2.03103 A4 2.16597 0.00096 -0.00058 0.00392 0.00323 2.16921 A5 2.08290 0.00022 0.00140 0.00584 0.00714 2.09004 A6 2.03379 -0.00117 -0.00118 -0.00870 -0.00997 2.02382 A7 1.93599 0.00333 0.00734 0.00298 0.01026 1.94625 A8 1.93437 -0.00262 -0.00584 -0.01359 -0.01964 1.91473 A9 1.92581 -0.00090 -0.00564 0.00341 -0.00230 1.92350 A10 1.89210 0.00094 0.01718 -0.00763 0.00961 1.90170 A11 1.88456 -0.00097 -0.01567 0.01710 0.00147 1.88603 A12 1.88950 0.00022 0.00280 -0.00178 0.00100 1.89050 A13 1.93611 0.00330 0.00722 0.00300 0.01017 1.94627 A14 1.89205 0.00096 0.01730 -0.00771 0.00965 1.90170 A15 1.88454 -0.00096 -0.01564 0.01707 0.00147 1.88601 A16 1.93436 -0.00262 -0.00589 -0.01354 -0.01963 1.91473 A17 1.92575 -0.00089 -0.00564 0.00347 -0.00224 1.92350 A18 1.88952 0.00021 0.00282 -0.00182 0.00098 1.89050 A19 2.16602 0.00095 -0.00064 0.00393 0.00319 2.16921 A20 2.03380 -0.00117 -0.00121 -0.00868 -0.00998 2.02382 A21 2.08284 0.00024 0.00148 0.00581 0.00719 2.09003 A22 2.11938 0.00118 0.00484 0.00391 0.00872 2.12810 A23 2.12873 -0.00056 -0.00374 -0.00095 -0.00472 2.12401 A24 2.03507 -0.00062 -0.00105 -0.00296 -0.00405 2.03103 D1 0.03509 0.00031 0.03211 -0.03005 0.00201 0.03710 D2 3.14068 0.00051 0.01420 0.00616 0.02040 -3.12210 D3 -3.10805 0.00002 0.02088 -0.02762 -0.00679 -3.11484 D4 -0.00245 0.00021 0.00297 0.00859 0.01160 0.00915 D5 1.62741 0.00113 0.12666 0.10937 0.23594 1.86335 D6 -0.47534 -0.00053 0.10409 0.12608 0.23024 -0.24510 D7 -2.56812 0.00148 0.10813 0.13487 0.24292 -2.32521 D8 -1.47911 0.00092 0.14408 0.07382 0.21788 -1.26123 D9 2.70132 -0.00074 0.12151 0.09053 0.21218 2.91350 D10 0.60854 0.00127 0.12555 0.09932 0.22485 0.83339 D11 1.11839 0.00037 -0.02258 0.01240 -0.01028 1.10811 D12 -3.03711 -0.00017 -0.01433 -0.00759 -0.02189 -3.05901 D13 -0.99375 0.00008 -0.00998 -0.00465 -0.01471 -1.00846 D14 -3.03715 -0.00016 -0.01428 -0.00762 -0.02187 -3.05902 D15 -0.90947 -0.00070 -0.00604 -0.02762 -0.03348 -0.94295 D16 1.13389 -0.00046 -0.00168 -0.02467 -0.02630 1.10759 D17 -0.99377 0.00008 -0.01003 -0.00457 -0.01469 -1.00847 D18 1.13391 -0.00046 -0.00179 -0.02457 -0.02631 1.10760 D19 -3.10592 -0.00022 0.00256 -0.02163 -0.01913 -3.12504 D20 1.62736 0.00113 0.12655 0.10962 0.23609 1.86345 D21 -1.47922 0.00092 0.14406 0.07401 0.21805 -1.26117 D22 -0.47541 -0.00053 0.10394 0.12638 0.23040 -0.24502 D23 2.70120 -0.00074 0.12145 0.09077 0.21235 2.91355 D24 -2.56817 0.00148 0.10798 0.13514 0.24305 -2.32512 D25 0.60844 0.00126 0.12549 0.09953 0.22500 0.83344 D26 -3.10805 0.00001 0.02085 -0.02764 -0.00682 -3.11488 D27 0.03509 0.00031 0.03204 -0.03000 0.00200 0.03708 D28 -0.00240 0.00021 0.00287 0.00863 0.01154 0.00914 D29 3.14074 0.00051 0.01405 0.00627 0.02036 -3.12209 Item Value Threshold Converged? Maximum Force 0.005719 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.479909 0.001800 NO RMS Displacement 0.147809 0.001200 NO Predicted change in Energy=-1.450203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.393355 -1.368377 -1.755211 2 6 0 5.570029 -2.468879 -1.054434 3 6 0 5.792261 -2.499938 0.437012 4 6 0 4.529511 -3.021057 1.193338 5 6 0 4.215347 -4.449812 0.826263 6 6 0 4.418469 -5.481102 1.619097 7 1 0 5.430429 -0.395768 -1.298489 8 1 0 5.213926 -1.391725 -2.813882 9 1 0 5.544324 -3.425350 -1.546801 10 1 0 6.029366 -1.502973 0.792284 11 1 0 6.623566 -3.154970 0.678741 12 1 0 4.703182 -2.947589 2.261428 13 1 0 3.694379 -2.376018 0.938292 14 1 0 3.814344 -4.605405 -0.160099 15 1 0 4.202977 -6.486721 1.309549 16 1 0 4.801002 -5.360105 2.616577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316589 0.000000 3 C 2.499080 1.508232 0.000000 4 C 3.488770 2.537727 1.561451 0.000000 5 C 4.188908 3.048981 2.537751 1.508239 0.000000 6 C 5.408407 4.188956 3.488835 2.499085 1.316588 7 H 1.075146 2.092090 2.751439 3.730012 4.735638 8 H 1.074022 2.093496 3.482947 4.379607 4.857953 9 H 2.073009 1.076068 2.203037 2.949858 2.906396 10 H 2.629137 2.134088 1.084609 2.171402 3.460589 11 H 3.260285 2.141158 1.085619 2.160512 2.738229 12 H 4.370771 3.460568 2.171400 1.084609 2.134094 13 H 3.340183 2.738183 2.160497 1.085619 2.141163 14 H 3.939036 2.906374 2.949862 2.203047 1.076068 15 H 6.083355 4.858015 4.379678 3.482953 2.093495 16 H 5.949564 4.735706 3.730101 2.751448 2.092092 6 7 8 9 10 6 C 0.000000 7 H 5.949537 0.000000 8 H 6.083343 1.826259 0.000000 9 H 3.939109 3.041874 2.418737 0.000000 10 H 4.370826 2.440483 3.698885 3.066287 0.000000 11 H 3.340302 3.598084 4.158669 2.488153 1.759278 12 H 2.629134 4.440009 5.332949 3.929171 2.450319 13 H 3.260268 3.455206 4.166133 3.270945 2.497136 14 H 2.073006 4.650667 4.396491 2.511634 3.929178 15 H 1.074023 6.738561 6.632020 4.396583 5.333011 16 H 1.075145 6.353626 6.738578 4.650755 4.440089 11 12 13 14 15 11 H 0.000000 12 H 2.497155 0.000000 13 H 3.042084 1.759280 0.000000 14 H 3.270955 3.066298 2.488176 0.000000 15 H 4.166262 3.698884 4.158652 2.418730 0.000000 16 H 3.455368 2.440478 3.598059 3.041874 1.826258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.696375 -0.377006 -0.205426 2 6 0 1.490566 -0.436063 0.319877 3 6 0 0.588558 0.757192 0.512978 4 6 0 -0.588533 0.757152 -0.512978 5 6 0 -1.490555 -0.436091 -0.319814 6 6 0 -2.696408 -0.376979 0.205378 7 1 0 3.136081 0.556622 -0.506982 8 1 0 3.297718 -1.255472 -0.347576 9 1 0 1.087973 -1.385442 0.627320 10 1 0 1.160330 1.671042 0.393261 11 1 0 0.164151 0.748686 1.512166 12 1 0 -1.160302 1.671012 -0.393332 13 1 0 -0.164105 0.748574 -1.512156 14 1 0 -1.087948 -1.385502 -0.627140 15 1 0 -3.297772 -1.255429 0.347545 16 1 0 -3.136144 0.556678 0.506802 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6466151 1.6886181 1.5832107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 216.9628793487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691414466 A.U. after 12 cycles Convg = 0.7942D-08 -V/T = 2.0018 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 0.000664100 -0.000160509 -0.000401038 2 6 0.000753995 0.000344424 -0.000981507 3 6 -0.002237031 -0.001177436 0.001927184 4 6 0.002377390 0.001537278 -0.001445963 5 6 -0.000930485 -0.000800320 0.000370109 6 6 -0.000780989 -0.000142450 0.000001333 7 1 -0.000605353 -0.000134214 -0.000237199 8 1 0.000270654 0.000064652 0.000442837 9 1 -0.000417118 0.000523212 -0.000082855 10 1 0.000033267 -0.000216375 0.000042609 11 1 -0.000103667 0.000804977 -0.000275261 12 1 -0.000072888 0.000115006 -0.000176538 13 1 0.000207383 -0.000531866 0.000640127 14 1 0.000484350 -0.000348859 0.000313329 15 1 -0.000070062 0.000455692 0.000247944 16 1 0.000426453 -0.000333211 -0.000385110 ------------------------------------------------------------------- Cartesian Forces: Max 0.002377390 RMS 0.000772854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002447305 RMS 0.000634760 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.23D-03 DEPred=-1.45D-03 R= 8.51D-01 SS= 1.41D+00 RLast= 7.93D-01 DXNew= 2.4000D+00 2.3804D+00 Trust test= 8.51D-01 RLast= 7.93D-01 DXMaxT set to 2.38D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00734 0.01418 0.01431 Eigenvalues --- 0.03068 0.03069 0.03069 0.03278 0.04347 Eigenvalues --- 0.04837 0.05589 0.05638 0.07013 0.09027 Eigenvalues --- 0.12665 0.13020 0.15162 0.15999 0.16000 Eigenvalues --- 0.16000 0.16017 0.16159 0.20495 0.21986 Eigenvalues --- 0.22000 0.22028 0.25580 0.28519 0.31499 Eigenvalues --- 0.31854 0.31854 0.31978 0.32930 0.33825 Eigenvalues --- 0.33875 0.33875 0.33875 0.33876 0.35594 Eigenvalues --- 0.57740 0.604811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.04450538D-04 EMin= 1.68200712D-03 Quartic linear search produced a step of 0.08817. Iteration 1 RMS(Cart)= 0.02253264 RMS(Int)= 0.00014435 Iteration 2 RMS(Cart)= 0.00022727 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48799 -0.00013 -0.00076 -0.00164 -0.00241 2.48559 R2 2.03173 -0.00024 -0.00040 -0.00077 -0.00117 2.03056 R3 2.02961 -0.00048 -0.00014 -0.00109 -0.00124 2.02837 R4 2.85015 0.00116 0.00047 0.00823 0.00870 2.85884 R5 2.03347 -0.00042 -0.00035 -0.00153 -0.00188 2.03159 R6 2.95072 -0.00152 0.00080 -0.00698 -0.00617 2.94454 R7 2.04961 -0.00018 -0.00028 0.00020 -0.00008 2.04953 R8 2.05152 -0.00063 -0.00007 -0.00184 -0.00190 2.04962 R9 2.85016 0.00116 0.00046 0.00819 0.00865 2.85881 R10 2.04961 -0.00018 -0.00028 0.00020 -0.00008 2.04954 R11 2.05152 -0.00063 -0.00007 -0.00184 -0.00191 2.04961 R12 2.48799 -0.00013 -0.00076 -0.00164 -0.00241 2.48559 R13 2.03347 -0.00042 -0.00035 -0.00153 -0.00188 2.03159 R14 2.02961 -0.00048 -0.00014 -0.00110 -0.00124 2.02837 R15 2.03173 -0.00024 -0.00040 -0.00077 -0.00117 2.03056 A1 2.12401 0.00033 -0.00041 0.00211 0.00168 2.12569 A2 2.12811 -0.00012 0.00077 0.00083 0.00159 2.12970 A3 2.03103 -0.00021 -0.00036 -0.00286 -0.00323 2.02780 A4 2.16921 0.00046 0.00029 0.00191 0.00218 2.17139 A5 2.09004 -0.00062 0.00063 -0.00223 -0.00161 2.08842 A6 2.02382 0.00016 -0.00088 0.00041 -0.00048 2.02334 A7 1.94625 0.00245 0.00090 0.01603 0.01692 1.96317 A8 1.91473 -0.00069 -0.00173 -0.00753 -0.00931 1.90542 A9 1.92350 -0.00086 -0.00020 -0.00507 -0.00538 1.91813 A10 1.90170 -0.00080 0.00085 -0.00097 -0.00008 1.90163 A11 1.88603 -0.00028 0.00013 0.00298 0.00310 1.88913 A12 1.89050 0.00013 0.00009 -0.00584 -0.00580 1.88469 A13 1.94627 0.00244 0.00090 0.01599 0.01687 1.96314 A14 1.90170 -0.00079 0.00085 -0.00095 -0.00005 1.90165 A15 1.88601 -0.00027 0.00013 0.00300 0.00312 1.88913 A16 1.91473 -0.00069 -0.00173 -0.00754 -0.00931 1.90542 A17 1.92350 -0.00086 -0.00020 -0.00507 -0.00537 1.91814 A18 1.89050 0.00013 0.00009 -0.00584 -0.00581 1.88469 A19 2.16921 0.00046 0.00028 0.00190 0.00217 2.17137 A20 2.02382 0.00016 -0.00088 0.00040 -0.00049 2.02333 A21 2.09003 -0.00062 0.00063 -0.00221 -0.00159 2.08845 A22 2.12810 -0.00012 0.00077 0.00084 0.00159 2.12970 A23 2.12401 0.00033 -0.00042 0.00210 0.00167 2.12568 A24 2.03103 -0.00021 -0.00036 -0.00285 -0.00322 2.02780 D1 0.03710 -0.00052 0.00018 -0.01910 -0.01892 0.01818 D2 -3.12210 -0.00045 0.00180 -0.01268 -0.01088 -3.13298 D3 -3.11484 -0.00020 -0.00060 -0.00916 -0.00976 -3.12460 D4 0.00915 -0.00013 0.00102 -0.00274 -0.00172 0.00743 D5 1.86335 -0.00010 0.02080 -0.00653 0.01426 1.87761 D6 -0.24510 -0.00023 0.02030 -0.01070 0.00965 -0.23545 D7 -2.32521 0.00057 0.02142 0.00429 0.02566 -2.29954 D8 -1.26123 -0.00016 0.01921 -0.01270 0.00650 -1.25474 D9 2.91350 -0.00029 0.01871 -0.01687 0.00189 2.91538 D10 0.83339 0.00052 0.01982 -0.00188 0.01790 0.85129 D11 1.10811 0.00008 -0.00091 0.00051 -0.00037 1.10774 D12 -3.05901 0.00025 -0.00193 0.00069 -0.00121 -3.06022 D13 -1.00846 -0.00019 -0.00130 -0.00511 -0.00642 -1.01488 D14 -3.05902 0.00025 -0.00193 0.00071 -0.00119 -3.06021 D15 -0.94295 0.00042 -0.00295 0.00089 -0.00203 -0.94499 D16 1.10759 -0.00002 -0.00232 -0.00491 -0.00724 1.10035 D17 -1.00847 -0.00019 -0.00130 -0.00511 -0.00642 -1.01488 D18 1.10760 -0.00002 -0.00232 -0.00493 -0.00726 1.10034 D19 -3.12504 -0.00045 -0.00169 -0.01072 -0.01246 -3.13750 D20 1.86345 -0.00010 0.02082 -0.00658 0.01422 1.87767 D21 -1.26117 -0.00016 0.01922 -0.01268 0.00653 -1.25464 D22 -0.24502 -0.00023 0.02031 -0.01075 0.00962 -0.23540 D23 2.91355 -0.00029 0.01872 -0.01685 0.00193 2.91547 D24 -2.32512 0.00057 0.02143 0.00425 0.02563 -2.29949 D25 0.83344 0.00052 0.01984 -0.00186 0.01794 0.85138 D26 -3.11488 -0.00020 -0.00060 -0.00910 -0.00970 -3.12458 D27 0.03708 -0.00052 0.00018 -0.01909 -0.01892 0.01817 D28 0.00914 -0.00013 0.00102 -0.00275 -0.00173 0.00741 D29 -3.12209 -0.00045 0.00180 -0.01274 -0.01094 -3.13303 Item Value Threshold Converged? Maximum Force 0.002447 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.058156 0.001800 NO RMS Displacement 0.022546 0.001200 NO Predicted change in Energy=-1.116900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.407010 -1.351382 -1.765525 2 6 0 5.572740 -2.454770 -1.069015 3 6 0 5.783759 -2.496972 0.428436 4 6 0 4.534885 -3.032050 1.191287 5 6 0 4.211489 -4.466799 0.837001 6 6 0 4.407094 -5.492230 1.637179 7 1 0 5.427664 -0.381607 -1.303228 8 1 0 5.244701 -1.366982 -2.826435 9 1 0 5.553618 -3.406806 -1.568058 10 1 0 6.012729 -1.498316 0.784162 11 1 0 6.626208 -3.137964 0.664636 12 1 0 4.716495 -2.960868 2.258171 13 1 0 3.691491 -2.393525 0.951809 14 1 0 3.803416 -4.628117 -0.144444 15 1 0 4.177530 -6.497824 1.340194 16 1 0 4.805638 -5.369577 2.627496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315316 0.000000 3 C 2.503553 1.512834 0.000000 4 C 3.511122 2.553304 1.558184 0.000000 5 C 4.231812 3.087744 2.553268 1.512815 0.000000 6 C 5.452049 4.231829 3.511102 2.503525 1.315316 7 H 1.074527 2.091389 2.756852 3.747601 4.769534 8 H 1.073368 2.092706 3.487355 4.406629 4.908885 9 H 2.070085 1.075074 2.206071 2.965172 2.951136 10 H 2.624764 2.131351 1.084565 2.168435 3.472628 11 H 3.253306 2.140582 1.084611 2.159215 2.761590 12 H 4.388323 3.472672 2.168452 1.084568 2.131333 13 H 3.378308 2.761626 2.159214 1.084609 2.140571 14 H 3.992043 2.951064 2.965084 2.206050 1.075072 15 H 6.135388 4.908889 4.406597 3.487330 2.092707 16 H 5.983826 4.769564 3.747593 2.756817 2.091386 6 7 8 9 10 6 C 0.000000 7 H 5.983814 0.000000 8 H 6.135397 1.823349 0.000000 9 H 3.992124 3.039380 2.416573 0.000000 10 H 4.388285 2.438553 3.693715 3.063667 0.000000 11 H 3.378294 3.592562 4.151207 2.491515 1.754734 12 H 2.624720 4.454426 5.354689 3.942038 2.447852 13 H 3.253274 3.485298 4.212052 3.293021 2.493522 14 H 2.070096 4.691888 4.461544 2.565440 3.941957 15 H 1.073368 6.779280 6.695162 4.461608 5.354644 16 H 1.074528 6.381016 6.779300 4.691975 4.454393 11 12 13 14 15 11 H 0.000000 12 H 2.493536 0.000000 13 H 3.041254 1.754734 0.000000 14 H 3.292919 3.063656 2.491525 0.000000 15 H 4.212014 3.693674 4.151187 2.416592 0.000000 16 H 3.485311 2.438489 3.592512 3.039385 1.823351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718402 -0.371048 -0.203762 2 6 0 1.511450 -0.437606 0.314788 3 6 0 0.595013 0.751264 0.502930 4 6 0 -0.595039 0.751273 -0.502910 5 6 0 -1.511429 -0.437611 -0.314782 6 6 0 -2.718398 -0.371065 0.203729 7 1 0 3.147716 0.561585 -0.520772 8 1 0 3.330922 -1.242862 -0.333675 9 1 0 1.118631 -1.388123 0.627829 10 1 0 1.165418 1.664639 0.373827 11 1 0 0.189313 0.749142 1.508805 12 1 0 -1.165473 1.664630 -0.373788 13 1 0 -0.189340 0.749185 -1.508784 14 1 0 -1.118549 -1.388120 -0.627763 15 1 0 -3.330900 -1.242891 0.333657 16 1 0 -3.147733 0.561567 0.520711 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7855864 1.6612051 1.5590430 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 216.3952440858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691482610 A.U. after 10 cycles Convg = 0.6527D-08 -V/T = 2.0018 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 -0.000331126 0.001291732 -0.000465280 2 6 0.000175490 -0.001766018 0.002295554 3 6 -0.000988841 -0.000082167 -0.000844825 4 6 0.000573341 -0.001000588 -0.000602754 5 6 0.000180422 0.002688174 -0.001060282 6 6 0.000475343 -0.000920438 0.000961039 7 1 0.000033331 0.000265763 0.000105986 8 1 0.000157586 -0.000272785 -0.000054532 9 1 -0.000297116 -0.000404607 -0.000319377 10 1 -0.000332657 -0.000136482 0.000677179 11 1 0.000293764 -0.000109148 -0.000105101 12 1 0.000501905 0.000574888 -0.000099444 13 1 -0.000330815 0.000016879 -0.000019612 14 1 0.000046489 -0.000244564 -0.000540634 15 1 -0.000232542 0.000077532 -0.000204924 16 1 0.000075425 0.000021828 0.000277006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688174 RMS 0.000745306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002081725 RMS 0.000544072 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -6.81D-05 DEPred=-1.12D-04 R= 6.10D-01 SS= 1.41D+00 RLast= 7.28D-02 DXNew= 4.0033D+00 2.1832D-01 Trust test= 6.10D-01 RLast= 7.28D-02 DXMaxT set to 2.38D+00 Eigenvalues --- 0.00148 0.00237 0.00736 0.01417 0.01464 Eigenvalues --- 0.03038 0.03069 0.03069 0.03155 0.04237 Eigenvalues --- 0.05072 0.05598 0.05673 0.08087 0.09204 Eigenvalues --- 0.12777 0.12803 0.15613 0.15850 0.16000 Eigenvalues --- 0.16000 0.16000 0.16160 0.21899 0.21994 Eigenvalues --- 0.22000 0.22735 0.25998 0.28519 0.31701 Eigenvalues --- 0.31854 0.31854 0.32386 0.33793 0.33854 Eigenvalues --- 0.33875 0.33875 0.33875 0.34909 0.37651 Eigenvalues --- 0.58586 0.604811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.81567211D-05. DIIS coeffs: 0.72703 0.27297 Iteration 1 RMS(Cart)= 0.03793065 RMS(Int)= 0.00064469 Iteration 2 RMS(Cart)= 0.00103590 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48559 0.00131 0.00066 0.00280 0.00345 2.48904 R2 2.03056 0.00029 0.00032 0.00085 0.00117 2.03173 R3 2.02837 0.00003 0.00034 -0.00047 -0.00013 2.02824 R4 2.85884 -0.00153 -0.00237 -0.00352 -0.00589 2.85295 R5 2.03159 0.00051 0.00051 0.00119 0.00171 2.03330 R6 2.94454 -0.00208 0.00169 -0.00704 -0.00536 2.93918 R7 2.04953 0.00003 0.00002 0.00028 0.00030 2.04984 R8 2.04962 0.00027 0.00052 0.00005 0.00057 2.05019 R9 2.85881 -0.00152 -0.00236 -0.00349 -0.00585 2.85295 R10 2.04954 0.00002 0.00002 0.00028 0.00030 2.04983 R11 2.04961 0.00027 0.00052 0.00006 0.00058 2.05020 R12 2.48559 0.00132 0.00066 0.00280 0.00346 2.48904 R13 2.03159 0.00051 0.00051 0.00120 0.00171 2.03330 R14 2.02837 0.00003 0.00034 -0.00047 -0.00013 2.02824 R15 2.03056 0.00029 0.00032 0.00085 0.00117 2.03173 A1 2.12569 0.00021 -0.00046 0.00259 0.00214 2.12782 A2 2.12970 -0.00039 -0.00043 -0.00327 -0.00371 2.12599 A3 2.02780 0.00018 0.00088 0.00068 0.00157 2.02937 A4 2.17139 -0.00025 -0.00060 0.00081 0.00021 2.17160 A5 2.08842 -0.00001 0.00044 -0.00339 -0.00295 2.08548 A6 2.02334 0.00026 0.00013 0.00256 0.00269 2.02603 A7 1.96317 -0.00114 -0.00462 0.00453 -0.00008 1.96309 A8 1.90542 0.00095 0.00254 0.00494 0.00749 1.91291 A9 1.91813 0.00008 0.00147 -0.00173 -0.00024 1.91789 A10 1.90163 -0.00026 0.00002 -0.00775 -0.00774 1.89388 A11 1.88913 0.00051 -0.00085 0.00156 0.00071 1.88984 A12 1.88469 -0.00012 0.00158 -0.00190 -0.00031 1.88438 A13 1.96314 -0.00113 -0.00461 0.00455 -0.00004 1.96310 A14 1.90165 -0.00027 0.00001 -0.00778 -0.00777 1.89388 A15 1.88913 0.00051 -0.00085 0.00157 0.00071 1.88984 A16 1.90542 0.00095 0.00254 0.00494 0.00749 1.91291 A17 1.91814 0.00008 0.00147 -0.00174 -0.00025 1.91788 A18 1.88469 -0.00011 0.00159 -0.00190 -0.00031 1.88438 A19 2.17137 -0.00025 -0.00059 0.00083 0.00023 2.17160 A20 2.02333 0.00026 0.00013 0.00256 0.00269 2.02602 A21 2.08845 -0.00002 0.00043 -0.00341 -0.00297 2.08547 A22 2.12970 -0.00039 -0.00043 -0.00327 -0.00371 2.12599 A23 2.12568 0.00021 -0.00046 0.00260 0.00214 2.12782 A24 2.02780 0.00018 0.00088 0.00068 0.00156 2.02937 D1 0.01818 0.00005 0.00516 -0.01139 -0.00623 0.01195 D2 -3.13298 0.00000 0.00297 -0.01438 -0.01141 3.13880 D3 -3.12460 -0.00010 0.00266 -0.00542 -0.00276 -3.12736 D4 0.00743 -0.00015 0.00047 -0.00841 -0.00794 -0.00051 D5 1.87761 -0.00006 -0.00389 0.06273 0.05884 1.93645 D6 -0.23545 0.00036 -0.00263 0.06615 0.06350 -0.17195 D7 -2.29954 -0.00011 -0.00701 0.06652 0.05952 -2.24002 D8 -1.25474 -0.00001 -0.00177 0.06565 0.06388 -1.19086 D9 2.91538 0.00041 -0.00052 0.06907 0.06855 2.98393 D10 0.85129 -0.00007 -0.00489 0.06944 0.06457 0.91586 D11 1.10774 -0.00039 0.00010 0.00237 0.00247 1.11021 D12 -3.06022 -0.00011 0.00033 0.00620 0.00652 -3.05370 D13 -1.01488 -0.00011 0.00175 0.00056 0.00232 -1.01256 D14 -3.06021 -0.00011 0.00033 0.00620 0.00652 -3.05369 D15 -0.94499 0.00017 0.00056 0.01003 0.01058 -0.93441 D16 1.10035 0.00016 0.00198 0.00439 0.00637 1.10672 D17 -1.01488 -0.00011 0.00175 0.00056 0.00232 -1.01256 D18 1.10034 0.00017 0.00198 0.00440 0.00638 1.10672 D19 -3.13750 0.00016 0.00340 -0.00124 0.00218 -3.13533 D20 1.87767 -0.00006 -0.00388 0.06263 0.05875 1.93642 D21 -1.25464 -0.00001 -0.00178 0.06555 0.06377 -1.19087 D22 -0.23540 0.00036 -0.00263 0.06606 0.06343 -0.17197 D23 2.91547 0.00041 -0.00053 0.06898 0.06845 2.98392 D24 -2.29949 -0.00011 -0.00700 0.06644 0.05945 -2.24004 D25 0.85138 -0.00007 -0.00490 0.06936 0.06447 0.91585 D26 -3.12458 -0.00010 0.00265 -0.00540 -0.00275 -3.12733 D27 0.01817 0.00005 0.00516 -0.01137 -0.00621 0.01195 D28 0.00741 -0.00015 0.00047 -0.00838 -0.00791 -0.00050 D29 -3.13303 0.00000 0.00299 -0.01436 -0.01137 3.13879 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.152299 0.001800 NO RMS Displacement 0.037776 0.001200 NO Predicted change in Energy=-7.086873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.422029 -1.335460 -1.772209 2 6 0 5.546643 -2.444242 -1.072250 3 6 0 5.773770 -2.490784 0.419557 4 6 0 4.542370 -3.044708 1.191522 5 6 0 4.236565 -4.479942 0.836788 6 6 0 4.395485 -5.499398 1.655521 7 1 0 5.486297 -0.364456 -1.315086 8 1 0 5.248470 -1.351472 -2.831261 9 1 0 5.473025 -3.395595 -1.569475 10 1 0 5.989687 -1.492953 0.786087 11 1 0 6.627627 -3.121561 0.643361 12 1 0 4.739278 -2.966818 2.255378 13 1 0 3.687058 -2.417712 0.962695 14 1 0 3.878209 -4.654178 -0.162686 15 1 0 4.176570 -6.506127 1.354620 16 1 0 4.753387 -5.370382 2.661106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317144 0.000000 3 C 2.502466 1.509716 0.000000 4 C 3.532567 2.548291 1.555348 0.000000 5 C 4.254404 3.082986 2.548299 1.509718 0.000000 6 C 5.490128 4.254395 3.532568 2.502474 1.317145 7 H 1.075147 2.094785 2.759149 3.789174 4.809326 8 H 1.073299 2.092169 3.484507 4.421358 4.926039 9 H 2.070714 1.075976 2.205761 2.934680 2.914574 10 H 2.625246 2.134164 1.084727 2.160335 3.463829 11 H 3.237066 2.137898 1.084914 2.157472 2.756771 12 H 4.398742 3.463818 2.160329 1.084726 2.134165 13 H 3.414834 2.756767 2.157477 1.084917 2.137897 14 H 3.998478 2.914583 2.934694 2.205761 1.075977 15 H 6.169604 4.926023 4.421353 3.484513 2.092170 16 H 6.031746 4.809314 3.789170 2.759160 2.094785 6 7 8 9 10 6 C 0.000000 7 H 6.031751 0.000000 8 H 6.169610 1.824705 0.000000 9 H 3.998460 3.041825 2.412668 0.000000 10 H 4.398750 2.437588 3.695217 3.071753 0.000000 11 H 3.414826 3.569283 4.136216 2.510945 1.754909 12 H 2.625259 4.480909 5.361205 3.918129 2.427883 13 H 3.237077 3.555476 4.238983 3.249280 2.487664 14 H 2.070712 4.723948 4.461700 2.471138 3.918144 15 H 1.073298 6.823697 6.726145 4.461674 5.361207 16 H 1.075147 6.434793 6.823697 4.723926 4.480914 11 12 13 14 15 11 H 0.000000 12 H 2.487651 0.000000 13 H 3.040448 1.754911 0.000000 14 H 3.249295 3.071751 2.510936 0.000000 15 H 4.238968 3.695228 4.136225 2.412665 0.000000 16 H 3.555456 2.437608 3.569302 3.041823 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738385 -0.363510 0.191368 2 6 0 -1.514214 -0.439775 -0.288690 3 6 0 -0.601961 0.745786 -0.492362 4 6 0 0.601957 0.745789 0.492366 5 6 0 1.514221 -0.439767 0.288703 6 6 0 2.738384 -0.363509 -0.191380 7 1 0 -3.183309 0.575613 0.467108 8 1 0 -3.346751 -1.236651 0.330963 9 1 0 -1.106547 -1.400720 -0.549681 10 1 0 -1.161852 1.664154 -0.351810 11 1 0 -0.213143 0.742560 -1.505204 12 1 0 1.161840 1.664159 0.351806 13 1 0 0.213142 0.742562 1.505212 14 1 0 1.106563 -1.400712 0.549713 15 1 0 3.346743 -1.236652 -0.330986 16 1 0 3.183301 0.575608 -0.467147 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0441859 1.6474674 1.5428832 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 216.3244760582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691501533 A.U. after 12 cycles Convg = 0.6682D-08 -V/T = 2.0018 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 -0.000348688 -0.000620025 0.000590972 2 6 -0.000556050 0.001071457 -0.000310959 3 6 -0.000428352 -0.000061061 0.000186604 4 6 0.000431970 0.000077233 -0.000164057 5 6 0.000675058 -0.000767219 0.000715044 6 6 0.000358570 0.000644403 -0.000562157 7 1 0.000370936 -0.000350774 -0.000087624 8 1 0.000002357 0.000043348 -0.000120287 9 1 0.000598282 0.000234457 0.000079836 10 1 0.000350948 0.000020263 -0.000534283 11 1 0.000250250 -0.000164716 -0.000005332 12 1 -0.000497942 -0.000401470 0.000028770 13 1 -0.000268398 0.000112420 -0.000063262 14 1 -0.000448316 0.000156874 0.000440397 15 1 -0.000034076 -0.000123203 0.000014669 16 1 -0.000456550 0.000128013 -0.000208332 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071457 RMS 0.000399788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000988233 RMS 0.000270125 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.89D-05 DEPred=-7.09D-05 R= 2.67D-01 Trust test= 2.67D-01 RLast= 2.22D-01 DXMaxT set to 2.38D+00 Eigenvalues --- 0.00211 0.00237 0.00737 0.01413 0.01567 Eigenvalues --- 0.02948 0.03069 0.03069 0.03526 0.04238 Eigenvalues --- 0.05070 0.05504 0.05607 0.08357 0.09191 Eigenvalues --- 0.12776 0.13255 0.15551 0.15916 0.15999 Eigenvalues --- 0.16000 0.16000 0.16202 0.21147 0.21994 Eigenvalues --- 0.22000 0.22078 0.26111 0.28519 0.31853 Eigenvalues --- 0.31854 0.31864 0.32436 0.33826 0.33875 Eigenvalues --- 0.33875 0.33875 0.34044 0.34867 0.37621 Eigenvalues --- 0.60446 0.604811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.23981952D-05. DIIS coeffs: 0.54257 0.35766 0.09977 Iteration 1 RMS(Cart)= 0.01547419 RMS(Int)= 0.00012560 Iteration 2 RMS(Cart)= 0.00015483 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48904 -0.00099 -0.00134 -0.00005 -0.00139 2.48765 R2 2.03173 -0.00033 -0.00042 -0.00021 -0.00063 2.03110 R3 2.02824 0.00012 0.00018 0.00009 0.00028 2.02852 R4 2.85295 -0.00015 0.00183 -0.00135 0.00048 2.85343 R5 2.03330 -0.00029 -0.00059 0.00003 -0.00057 2.03274 R6 2.93918 0.00035 0.00307 -0.00293 0.00014 2.93932 R7 2.04984 -0.00009 -0.00013 0.00001 -0.00012 2.04972 R8 2.05019 0.00029 -0.00007 0.00055 0.00047 2.05066 R9 2.85295 -0.00015 0.00181 -0.00134 0.00047 2.85343 R10 2.04983 -0.00009 -0.00013 0.00001 -0.00012 2.04972 R11 2.05020 0.00029 -0.00008 0.00055 0.00047 2.05067 R12 2.48904 -0.00099 -0.00134 -0.00005 -0.00139 2.48765 R13 2.03330 -0.00029 -0.00059 0.00003 -0.00057 2.03274 R14 2.02824 0.00012 0.00018 0.00009 0.00028 2.02852 R15 2.03173 -0.00033 -0.00042 -0.00021 -0.00063 2.03110 A1 2.12782 -0.00020 -0.00115 0.00024 -0.00092 2.12691 A2 2.12599 0.00015 0.00154 -0.00055 0.00098 2.12697 A3 2.02937 0.00006 -0.00039 0.00032 -0.00008 2.02929 A4 2.17160 0.00009 -0.00031 0.00015 -0.00017 2.17143 A5 2.08548 0.00000 0.00151 -0.00067 0.00083 2.08631 A6 2.02603 -0.00009 -0.00118 0.00060 -0.00059 2.02543 A7 1.96309 0.00015 -0.00165 0.00090 -0.00075 1.96234 A8 1.91291 -0.00049 -0.00250 -0.00028 -0.00278 1.91013 A9 1.91789 -0.00001 0.00064 -0.00127 -0.00061 1.91728 A10 1.89388 0.00043 0.00355 0.00043 0.00398 1.89786 A11 1.88984 -0.00003 -0.00063 0.00118 0.00054 1.89038 A12 1.88438 -0.00005 0.00072 -0.00100 -0.00028 1.88410 A13 1.96310 0.00015 -0.00166 0.00090 -0.00076 1.96234 A14 1.89388 0.00043 0.00356 0.00043 0.00399 1.89786 A15 1.88984 -0.00003 -0.00064 0.00118 0.00054 1.89038 A16 1.91291 -0.00049 -0.00250 -0.00028 -0.00278 1.91013 A17 1.91788 -0.00001 0.00065 -0.00127 -0.00061 1.91728 A18 1.88438 -0.00005 0.00072 -0.00100 -0.00028 1.88410 A19 2.17160 0.00009 -0.00032 0.00015 -0.00018 2.17143 A20 2.02602 -0.00009 -0.00118 0.00060 -0.00059 2.02543 A21 2.08547 0.00000 0.00152 -0.00068 0.00084 2.08631 A22 2.12599 0.00015 0.00154 -0.00055 0.00098 2.12697 A23 2.12782 -0.00020 -0.00115 0.00024 -0.00092 2.12691 A24 2.02937 0.00006 -0.00039 0.00032 -0.00008 2.02929 D1 0.01195 0.00022 0.00474 -0.00011 0.00463 0.01658 D2 3.13880 0.00043 0.00630 0.00648 0.01278 -3.13160 D3 -3.12736 -0.00012 0.00224 -0.00614 -0.00390 -3.13126 D4 -0.00051 0.00008 0.00380 0.00045 0.00426 0.00375 D5 1.93645 0.00011 -0.02834 0.00567 -0.02266 1.91378 D6 -0.17195 -0.00020 -0.03001 0.00473 -0.02528 -0.19723 D7 -2.24002 0.00016 -0.02979 0.00689 -0.02290 -2.26292 D8 -1.19086 -0.00009 -0.02987 -0.00070 -0.03057 -1.22143 D9 2.98393 -0.00040 -0.03154 -0.00165 -0.03319 2.95074 D10 0.91586 -0.00004 -0.03132 0.00051 -0.03081 0.88505 D11 1.11021 0.00022 -0.00109 0.00064 -0.00045 1.10975 D12 -3.05370 0.00000 -0.00286 0.00117 -0.00170 -3.05540 D13 -1.01256 0.00016 -0.00042 0.00085 0.00043 -1.01214 D14 -3.05369 0.00000 -0.00286 0.00116 -0.00170 -3.05540 D15 -0.93441 -0.00023 -0.00463 0.00169 -0.00295 -0.93736 D16 1.10672 -0.00007 -0.00219 0.00137 -0.00082 1.10590 D17 -1.01256 0.00016 -0.00042 0.00085 0.00043 -1.01213 D18 1.10672 -0.00007 -0.00219 0.00137 -0.00082 1.10590 D19 -3.13533 0.00009 0.00025 0.00105 0.00131 -3.13402 D20 1.93642 0.00011 -0.02829 0.00566 -0.02263 1.91378 D21 -1.19087 -0.00009 -0.02982 -0.00075 -0.03057 -1.22144 D22 -0.17197 -0.00020 -0.02997 0.00471 -0.02526 -0.19723 D23 2.98392 -0.00040 -0.03150 -0.00169 -0.03319 2.95073 D24 -2.24004 0.00016 -0.02975 0.00687 -0.02288 -2.26292 D25 0.91585 -0.00004 -0.03128 0.00047 -0.03081 0.88504 D26 -3.12733 -0.00012 0.00223 -0.00616 -0.00394 -3.13127 D27 0.01195 0.00022 0.00473 -0.00011 0.00462 0.01657 D28 -0.00050 0.00008 0.00379 0.00046 0.00425 0.00375 D29 3.13879 0.00043 0.00629 0.00651 0.01280 -3.13159 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.065361 0.001800 NO RMS Displacement 0.015485 0.001200 NO Predicted change in Energy=-2.891482D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.413952 -1.341747 -1.768308 2 6 0 5.555021 -2.448718 -1.069992 3 6 0 5.777102 -2.493495 0.422885 4 6 0 4.539833 -3.039948 1.190926 5 6 0 4.228663 -4.474272 0.836111 6 6 0 4.402452 -5.495988 1.647791 7 1 0 5.463824 -0.371134 -1.309347 8 1 0 5.248310 -1.357898 -2.828772 9 1 0 5.507612 -3.400329 -1.569260 10 1 0 5.999137 -1.495449 0.784963 11 1 0 6.627213 -3.128528 0.650104 12 1 0 4.729732 -2.964581 2.256174 13 1 0 3.687968 -2.409484 0.957634 14 1 0 3.845969 -4.643388 -0.154862 15 1 0 4.175867 -6.501875 1.349242 16 1 0 4.773814 -5.368956 2.648378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316408 0.000000 3 C 2.501945 1.509970 0.000000 4 C 3.522078 2.547923 1.555420 0.000000 5 C 4.242714 3.081448 2.547920 1.509969 0.000000 6 C 5.472712 4.242713 3.522075 2.501945 1.316408 7 H 1.074812 2.093314 2.757388 3.771962 4.792114 8 H 1.073444 2.092192 3.484606 4.414658 4.917604 9 H 2.070303 1.075677 2.205361 2.947049 2.928288 10 H 2.623977 2.132327 1.084664 2.163297 3.465628 11 H 3.242423 2.137866 1.085165 2.158122 2.756568 12 H 4.392972 3.465631 2.163297 1.084664 2.132327 13 H 3.398505 2.756572 2.158123 1.085165 2.137866 14 H 3.995324 2.928293 2.947050 2.205359 1.075677 15 H 6.154583 4.917606 4.414657 3.484605 2.092192 16 H 6.011264 4.792113 3.771959 2.757388 2.093313 6 7 8 9 10 6 C 0.000000 7 H 6.011264 0.000000 8 H 6.154582 1.824500 0.000000 9 H 3.995320 3.040641 2.413531 0.000000 10 H 4.392970 2.436550 3.693472 3.067985 0.000000 11 H 3.398500 3.577170 4.139938 2.500592 1.754883 12 H 2.623978 4.469653 5.357894 3.927967 2.436022 13 H 3.242423 3.528135 4.228163 3.267732 2.491340 14 H 2.070303 4.711947 4.462152 2.511329 3.927966 15 H 1.073444 6.805359 6.713154 4.462150 5.357894 16 H 1.074812 6.412326 6.805358 4.711945 4.469652 11 12 13 14 15 11 H 0.000000 12 H 2.491339 0.000000 13 H 3.041506 1.754883 0.000000 14 H 3.267734 3.067984 2.500587 0.000000 15 H 4.228163 3.693473 4.139936 2.413532 0.000000 16 H 3.528130 2.436552 3.577171 3.040641 1.824500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.729266 -0.366035 0.196869 2 6 0 -1.511617 -0.438821 -0.298069 3 6 0 -0.598711 0.747472 -0.496363 4 6 0 0.598713 0.747473 0.496364 5 6 0 1.511616 -0.438820 0.298069 6 6 0 2.729264 -0.366036 -0.196872 7 1 0 -3.169107 0.571054 0.486049 8 1 0 -3.340421 -1.238578 0.328934 9 1 0 -1.111673 -1.395619 -0.583840 10 1 0 -1.163103 1.663873 -0.361580 11 1 0 -0.203652 0.743571 -1.507054 12 1 0 1.163104 1.663874 0.361579 13 1 0 0.203654 0.743574 1.507056 14 1 0 1.111675 -1.395615 0.583851 15 1 0 3.340421 -1.238579 -0.328927 16 1 0 3.169106 0.571052 -0.486054 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9510887 1.6545353 1.5507851 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 216.4283900783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691529079 A.U. after 10 cycles Convg = 0.5721D-08 -V/T = 2.0018 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 0.000121737 0.000034362 -0.000078879 2 6 0.000177418 0.000045936 0.000079178 3 6 -0.000190696 0.000006321 0.000010250 4 6 0.000177280 -0.000042414 -0.000059138 5 6 -0.000121165 0.000104030 0.000121040 6 6 -0.000128582 -0.000050376 0.000057443 7 1 -0.000057677 -0.000042816 0.000025742 8 1 -0.000100167 -0.000012810 0.000018278 9 1 -0.000081659 -0.000010122 0.000025025 10 1 0.000031485 -0.000029511 -0.000033383 11 1 0.000027453 -0.000036940 0.000009275 12 1 -0.000047689 -0.000012906 -0.000023168 13 1 -0.000031051 0.000027074 -0.000022142 14 1 0.000079960 0.000004323 -0.000032614 15 1 0.000093451 -0.000005798 -0.000043037 16 1 0.000049901 0.000021645 -0.000053872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190696 RMS 0.000073014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000128239 RMS 0.000048634 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.75D-05 DEPred=-2.89D-05 R= 9.53D-01 SS= 1.41D+00 RLast= 9.92D-02 DXNew= 4.0033D+00 2.9758D-01 Trust test= 9.53D-01 RLast= 9.92D-02 DXMaxT set to 2.38D+00 Eigenvalues --- 0.00211 0.00237 0.00735 0.01414 0.01832 Eigenvalues --- 0.03069 0.03069 0.03120 0.04045 0.04240 Eigenvalues --- 0.05072 0.05602 0.05607 0.08254 0.09192 Eigenvalues --- 0.12773 0.13277 0.15477 0.15925 0.16000 Eigenvalues --- 0.16000 0.16000 0.16154 0.21960 0.21992 Eigenvalues --- 0.22000 0.22111 0.26153 0.28519 0.31853 Eigenvalues --- 0.31854 0.31862 0.32349 0.33681 0.33852 Eigenvalues --- 0.33875 0.33875 0.33875 0.34725 0.36568 Eigenvalues --- 0.60334 0.604811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-6.07732628D-07. DIIS coeffs: 0.68216 0.15644 0.10175 0.05966 Iteration 1 RMS(Cart)= 0.00281332 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48765 0.00000 0.00003 -0.00008 -0.00005 2.48760 R2 2.03110 -0.00003 0.00008 -0.00020 -0.00012 2.03098 R3 2.02852 0.00000 0.00001 -0.00002 -0.00002 2.02850 R4 2.85343 -0.00008 0.00028 -0.00057 -0.00029 2.85314 R5 2.03274 0.00000 0.00002 -0.00007 -0.00005 2.03268 R6 2.93932 -0.00010 0.00119 -0.00117 0.00002 2.93934 R7 2.04972 -0.00003 -0.00001 -0.00014 -0.00015 2.04957 R8 2.05066 0.00005 -0.00013 0.00023 0.00010 2.05077 R9 2.85343 -0.00008 0.00028 -0.00057 -0.00029 2.85314 R10 2.04972 -0.00003 -0.00001 -0.00014 -0.00015 2.04957 R11 2.05067 0.00004 -0.00013 0.00023 0.00010 2.05077 R12 2.48765 0.00000 0.00003 -0.00008 -0.00005 2.48760 R13 2.03274 0.00000 0.00002 -0.00007 -0.00005 2.03268 R14 2.02852 0.00000 0.00001 -0.00002 -0.00002 2.02850 R15 2.03110 -0.00003 0.00008 -0.00020 -0.00012 2.03098 A1 2.12691 -0.00004 -0.00015 -0.00010 -0.00025 2.12666 A2 2.12697 0.00001 0.00019 -0.00012 0.00008 2.12705 A3 2.02929 0.00003 -0.00004 0.00022 0.00018 2.02948 A4 2.17143 0.00005 -0.00011 0.00026 0.00015 2.17158 A5 2.08631 -0.00001 0.00031 -0.00029 0.00002 2.08632 A6 2.02543 -0.00004 -0.00022 0.00002 -0.00019 2.02524 A7 1.96234 -0.00011 -0.00076 0.00008 -0.00068 1.96167 A8 1.91013 0.00001 0.00023 -0.00027 -0.00004 1.91009 A9 1.91728 0.00004 0.00055 -0.00040 0.00016 1.91744 A10 1.89786 0.00007 -0.00001 0.00056 0.00054 1.89841 A11 1.89038 0.00002 -0.00047 0.00044 -0.00003 1.89035 A12 1.88410 -0.00002 0.00049 -0.00043 0.00006 1.88416 A13 1.96234 -0.00011 -0.00076 0.00008 -0.00067 1.96167 A14 1.89786 0.00007 -0.00001 0.00056 0.00054 1.89841 A15 1.89038 0.00002 -0.00047 0.00044 -0.00003 1.89035 A16 1.91013 0.00001 0.00023 -0.00027 -0.00004 1.91009 A17 1.91728 0.00004 0.00055 -0.00040 0.00016 1.91744 A18 1.88410 -0.00002 0.00049 -0.00043 0.00006 1.88416 A19 2.17143 0.00005 -0.00011 0.00026 0.00015 2.17158 A20 2.02543 -0.00004 -0.00022 0.00003 -0.00019 2.02524 A21 2.08631 -0.00001 0.00031 -0.00029 0.00002 2.08632 A22 2.12697 0.00001 0.00019 -0.00012 0.00008 2.12705 A23 2.12691 -0.00004 -0.00015 -0.00010 -0.00025 2.12666 A24 2.02929 0.00003 -0.00004 0.00022 0.00018 2.02948 D1 0.01658 -0.00001 0.00066 0.00043 0.00109 0.01767 D2 -3.13160 -0.00009 -0.00157 -0.00079 -0.00236 -3.13397 D3 -3.13126 0.00013 0.00227 0.00161 0.00387 -3.12738 D4 0.00375 0.00005 0.00003 0.00038 0.00041 0.00416 D5 1.91378 -0.00002 -0.00314 -0.00145 -0.00460 1.90919 D6 -0.19723 -0.00005 -0.00279 -0.00203 -0.00482 -0.20205 D7 -2.26292 -0.00005 -0.00386 -0.00111 -0.00497 -2.26789 D8 -1.22143 0.00005 -0.00098 -0.00027 -0.00125 -1.22268 D9 2.95074 0.00003 -0.00063 -0.00084 -0.00147 2.94927 D10 0.88505 0.00002 -0.00170 0.00008 -0.00162 0.88343 D11 1.10975 0.00000 -0.00023 0.00055 0.00031 1.11007 D12 -3.05540 -0.00001 -0.00044 0.00065 0.00021 -3.05519 D13 -1.01214 0.00001 -0.00013 0.00069 0.00056 -1.01157 D14 -3.05540 -0.00001 -0.00044 0.00065 0.00021 -3.05519 D15 -0.93736 -0.00002 -0.00065 0.00075 0.00010 -0.93726 D16 1.10590 0.00001 -0.00034 0.00079 0.00045 1.10636 D17 -1.01213 0.00001 -0.00013 0.00069 0.00056 -1.01157 D18 1.10590 0.00001 -0.00034 0.00079 0.00045 1.10636 D19 -3.13402 0.00003 -0.00002 0.00083 0.00081 -3.13321 D20 1.91378 -0.00002 -0.00314 -0.00146 -0.00460 1.90919 D21 -1.22144 0.00005 -0.00097 -0.00027 -0.00123 -1.22268 D22 -0.19723 -0.00005 -0.00278 -0.00203 -0.00482 -0.20205 D23 2.95073 0.00003 -0.00061 -0.00084 -0.00145 2.94927 D24 -2.26292 -0.00005 -0.00385 -0.00112 -0.00497 -2.26789 D25 0.88504 0.00002 -0.00168 0.00008 -0.00160 0.88344 D26 -3.13127 0.00013 0.00227 0.00161 0.00389 -3.12738 D27 0.01657 -0.00001 0.00066 0.00043 0.00110 0.01767 D28 0.00375 0.00005 0.00003 0.00038 0.00041 0.00416 D29 -3.13159 -0.00009 -0.00158 -0.00080 -0.00238 -3.13397 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.006399 0.001800 NO RMS Displacement 0.002816 0.001200 NO Predicted change in Energy=-1.541326D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.413261 -1.343598 -1.767351 2 6 0 5.557031 -2.450087 -1.068873 3 6 0 5.778176 -2.494343 0.424003 4 6 0 4.539037 -3.038379 1.190767 5 6 0 4.226882 -4.472292 0.835805 6 6 0 4.402914 -5.494715 1.646066 7 1 0 5.461033 -0.372959 -1.308372 8 1 0 5.244923 -1.360324 -2.827373 9 1 0 5.509527 -3.401953 -1.567584 10 1 0 6.001885 -1.496550 0.785515 11 1 0 6.626879 -3.130966 0.652289 12 1 0 4.727169 -2.963008 2.256249 13 1 0 3.688395 -2.406811 0.955759 14 1 0 3.844413 -4.640846 -0.155318 15 1 0 4.178764 -6.500730 1.346139 16 1 0 4.776178 -5.368228 2.645945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316381 0.000000 3 C 2.501881 1.509815 0.000000 4 C 3.519519 2.547229 1.555432 0.000000 5 C 4.239415 3.080002 2.547229 1.509816 0.000000 6 C 5.468454 4.239415 3.519519 2.501881 1.316381 7 H 1.074749 2.093092 2.757167 3.768320 4.788022 8 H 1.073436 2.092204 3.484509 4.411303 4.913209 9 H 2.070266 1.075648 2.205073 2.946615 2.926958 10 H 2.624309 2.132107 1.084586 2.163652 3.465285 11 H 3.243795 2.137889 1.085219 2.158151 2.755506 12 H 4.391192 3.465285 2.163652 1.084586 2.132108 13 H 3.394247 2.755506 2.158150 1.085219 2.137889 14 H 3.991463 2.926956 2.946613 2.205073 1.075648 15 H 6.149294 4.913208 4.411303 3.484509 2.092204 16 H 6.006722 4.788022 3.768321 2.757168 2.093092 6 7 8 9 10 6 C 0.000000 7 H 6.006721 0.000000 8 H 6.149295 1.824543 0.000000 9 H 3.991465 3.040452 2.413573 0.000000 10 H 4.391193 2.437076 3.693847 3.067581 0.000000 11 H 3.394248 3.579104 4.141620 2.499948 1.754902 12 H 2.624310 4.466926 5.355360 3.927653 2.436895 13 H 3.243796 3.522086 4.222559 3.267123 2.491946 14 H 2.070266 4.707213 4.456807 2.510369 3.927652 15 H 1.073436 6.800016 6.706614 4.456807 5.355360 16 H 1.074749 6.407680 6.800017 4.707214 4.466928 11 12 13 14 15 11 H 0.000000 12 H 2.491946 0.000000 13 H 3.041576 1.754902 0.000000 14 H 3.267121 3.067581 2.499950 0.000000 15 H 4.222558 3.693849 4.141621 2.413573 0.000000 16 H 3.522087 2.437077 3.579105 3.040452 1.824543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727101 -0.366670 -0.197270 2 6 0 1.510456 -0.438439 0.300206 3 6 0 0.597725 0.747948 0.497562 4 6 0 -0.597724 0.747949 -0.497561 5 6 0 -1.510457 -0.438438 -0.300207 6 6 0 -2.727101 -0.366670 0.197269 7 1 0 3.166380 0.569977 -0.488495 8 1 0 3.336855 -1.239811 -0.331763 9 1 0 1.109988 -1.394973 0.586017 10 1 0 1.162691 1.664136 0.364373 11 1 0 0.200602 0.743631 1.507500 12 1 0 -1.162689 1.664137 -0.364371 13 1 0 -0.200601 0.743633 -1.507499 14 1 0 -1.109987 -1.394972 -0.586016 15 1 0 -3.336855 -1.239812 0.331764 16 1 0 -3.166381 0.569976 0.488494 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9305216 1.6567434 1.5530144 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 216.4717815048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691530288 A.U. after 13 cycles Convg = 0.5645D-08 -V/T = 2.0018 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 -0.000033265 0.000021723 -0.000039598 2 6 -0.000046784 -0.000020549 0.000016385 3 6 -0.000032919 -0.000043282 0.000029406 4 6 0.000028465 0.000031816 -0.000044628 5 6 0.000042714 0.000009138 -0.000031841 6 6 0.000021907 -0.000051684 -0.000000163 7 1 0.000010501 0.000021089 0.000010741 8 1 0.000018984 -0.000005223 -0.000000665 9 1 0.000007007 -0.000020036 -0.000014775 10 1 0.000008958 0.000011528 0.000028250 11 1 -0.000005068 -0.000000967 0.000017951 12 1 0.000004802 0.000024366 0.000019720 13 1 0.000010526 0.000015366 0.000001131 14 1 -0.000016869 -0.000005266 -0.000018902 15 1 -0.000018765 0.000006065 0.000001779 16 1 -0.000000194 0.000005916 0.000025208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051684 RMS 0.000023233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000093832 RMS 0.000020227 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.21D-06 DEPred=-1.54D-06 R= 7.84D-01 SS= 1.41D+00 RLast= 1.41D-02 DXNew= 4.0033D+00 4.2301D-02 Trust test= 7.84D-01 RLast= 1.41D-02 DXMaxT set to 2.38D+00 Eigenvalues --- 0.00216 0.00237 0.00724 0.01414 0.01912 Eigenvalues --- 0.03069 0.03069 0.03237 0.04244 0.04659 Eigenvalues --- 0.05088 0.05560 0.05603 0.08408 0.09187 Eigenvalues --- 0.12769 0.13147 0.15361 0.15922 0.16000 Eigenvalues --- 0.16000 0.16000 0.16143 0.21687 0.21808 Eigenvalues --- 0.21992 0.22000 0.26633 0.28519 0.31842 Eigenvalues --- 0.31854 0.31854 0.32277 0.33713 0.33875 Eigenvalues --- 0.33875 0.33875 0.33911 0.34679 0.35827 Eigenvalues --- 0.60481 0.609041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.51967525D-08. DIIS coeffs: 0.87728 0.12169 0.00340 -0.00926 0.00690 Iteration 1 RMS(Cart)= 0.00028483 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48760 0.00005 0.00003 0.00004 0.00007 2.48767 R2 2.03098 0.00002 0.00003 0.00003 0.00006 2.03104 R3 2.02850 0.00000 0.00001 -0.00001 0.00000 2.02850 R4 2.85314 0.00003 -0.00004 0.00015 0.00011 2.85325 R5 2.03268 0.00002 0.00002 0.00004 0.00006 2.03274 R6 2.93934 -0.00009 0.00003 -0.00031 -0.00028 2.93906 R7 2.04957 0.00002 0.00002 0.00004 0.00006 2.04963 R8 2.05077 0.00000 0.00000 0.00001 0.00001 2.05078 R9 2.85314 0.00003 -0.00004 0.00015 0.00011 2.85325 R10 2.04957 0.00002 0.00002 0.00004 0.00006 2.04963 R11 2.05077 0.00000 0.00000 0.00001 0.00001 2.05078 R12 2.48760 0.00005 0.00003 0.00004 0.00007 2.48767 R13 2.03268 0.00002 0.00002 0.00004 0.00006 2.03274 R14 2.02850 0.00000 0.00001 -0.00001 0.00000 2.02850 R15 2.03098 0.00002 0.00003 0.00003 0.00006 2.03104 A1 2.12666 0.00000 0.00003 -0.00003 -0.00001 2.12665 A2 2.12705 -0.00001 -0.00003 -0.00001 -0.00004 2.12701 A3 2.02948 0.00001 0.00000 0.00004 0.00004 2.02952 A4 2.17158 0.00001 -0.00003 0.00010 0.00007 2.17165 A5 2.08632 -0.00001 0.00000 -0.00006 -0.00006 2.08627 A6 2.02524 0.00000 0.00003 -0.00005 -0.00001 2.02523 A7 1.96167 -0.00004 -0.00003 -0.00009 -0.00012 1.96154 A8 1.91009 0.00002 0.00009 0.00006 0.00015 1.91024 A9 1.91744 0.00002 0.00002 0.00013 0.00015 1.91759 A10 1.89841 0.00000 -0.00009 0.00009 0.00001 1.89841 A11 1.89035 0.00000 -0.00002 -0.00009 -0.00010 1.89025 A12 1.88416 -0.00001 0.00003 -0.00011 -0.00008 1.88408 A13 1.96167 -0.00004 -0.00003 -0.00009 -0.00012 1.96154 A14 1.89841 0.00000 -0.00009 0.00010 0.00001 1.89841 A15 1.89035 0.00000 -0.00002 -0.00009 -0.00010 1.89025 A16 1.91009 0.00002 0.00009 0.00006 0.00015 1.91024 A17 1.91744 0.00002 0.00002 0.00013 0.00015 1.91759 A18 1.88416 -0.00001 0.00003 -0.00011 -0.00008 1.88408 A19 2.17158 0.00001 -0.00003 0.00010 0.00007 2.17165 A20 2.02524 0.00000 0.00003 -0.00004 -0.00001 2.02523 A21 2.08632 -0.00001 0.00000 -0.00006 -0.00006 2.08627 A22 2.12705 -0.00001 -0.00003 -0.00001 -0.00004 2.12701 A23 2.12666 0.00000 0.00003 -0.00003 -0.00001 2.12665 A24 2.02948 0.00001 0.00000 0.00004 0.00004 2.02952 D1 0.01767 0.00000 -0.00002 -0.00006 -0.00008 0.01759 D2 -3.13397 0.00001 0.00033 -0.00005 0.00027 -3.13370 D3 -3.12738 -0.00002 -0.00041 -0.00005 -0.00046 -3.12785 D4 0.00416 -0.00001 -0.00006 -0.00005 -0.00011 0.00405 D5 1.90919 0.00001 0.00063 -0.00027 0.00036 1.90955 D6 -0.20205 0.00001 0.00070 -0.00037 0.00033 -0.20172 D7 -2.26789 0.00000 0.00060 -0.00035 0.00025 -2.26764 D8 -1.22268 0.00000 0.00029 -0.00027 0.00002 -1.22266 D9 2.94927 0.00000 0.00036 -0.00037 -0.00001 2.94926 D10 0.88343 -0.00001 0.00026 -0.00035 -0.00009 0.88334 D11 1.11007 0.00000 -0.00003 0.00034 0.00031 1.11037 D12 -3.05519 0.00001 0.00000 0.00042 0.00042 -3.05477 D13 -1.01157 0.00000 -0.00002 0.00029 0.00027 -1.01130 D14 -3.05519 0.00001 0.00000 0.00042 0.00042 -3.05477 D15 -0.93726 0.00001 0.00003 0.00050 0.00053 -0.93673 D16 1.10636 0.00000 0.00001 0.00037 0.00038 1.10674 D17 -1.01157 0.00000 -0.00002 0.00029 0.00027 -1.01130 D18 1.10636 0.00000 0.00001 0.00037 0.00038 1.10674 D19 -3.13321 -0.00001 -0.00001 0.00025 0.00024 -3.13298 D20 1.90919 0.00001 0.00063 -0.00027 0.00036 1.90955 D21 -1.22268 0.00000 0.00029 -0.00027 0.00002 -1.22266 D22 -0.20205 0.00001 0.00070 -0.00037 0.00033 -0.20172 D23 2.94927 0.00000 0.00036 -0.00037 -0.00001 2.94926 D24 -2.26789 0.00000 0.00060 -0.00035 0.00025 -2.26764 D25 0.88344 -0.00001 0.00026 -0.00035 -0.00010 0.88334 D26 -3.12738 -0.00002 -0.00041 -0.00005 -0.00047 -3.12785 D27 0.01767 0.00000 -0.00002 -0.00006 -0.00008 0.01759 D28 0.00416 -0.00001 -0.00006 -0.00005 -0.00011 0.00405 D29 -3.13397 0.00001 0.00033 -0.00005 0.00027 -3.13370 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000982 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-6.756842D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0747 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5098 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0756 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5554 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.0846 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0852 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5098 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0846 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0852 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0756 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8486 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8707 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.2804 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.4222 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5376 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.0379 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.3953 -DE/DX = 0.0 ! ! A8 A(2,3,10) 109.4402 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.8612 -DE/DX = 0.0 ! ! A10 A(4,3,10) 108.7708 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.3092 -DE/DX = 0.0 ! ! A12 A(10,3,11) 107.9545 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3953 -DE/DX = 0.0 ! ! A14 A(3,4,12) 108.7707 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.3092 -DE/DX = 0.0 ! ! A16 A(5,4,12) 109.4403 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.8612 -DE/DX = 0.0 ! ! A18 A(12,4,13) 107.9545 -DE/DX = 0.0 ! ! A19 A(4,5,6) 124.4223 -DE/DX = 0.0 ! ! A20 A(4,5,14) 116.0379 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.5376 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.8707 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8486 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2804 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 1.0124 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) -179.5632 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1859 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2385 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 109.3882 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -11.5766 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -129.9404 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) -70.0544 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) 168.9807 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) 50.617 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 63.6021 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -175.0494 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -57.9589 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -175.0495 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -53.701 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 63.3895 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -57.9589 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) 63.3895 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) -179.52 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 109.3882 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -70.0542 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -11.5766 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 168.9809 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) -129.9404 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 50.6172 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -179.1857 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 1.0125 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) 0.2385 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -179.5633 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.413261 -1.343598 -1.767351 2 6 0 5.557031 -2.450087 -1.068873 3 6 0 5.778176 -2.494343 0.424003 4 6 0 4.539037 -3.038379 1.190767 5 6 0 4.226882 -4.472292 0.835805 6 6 0 4.402914 -5.494715 1.646066 7 1 0 5.461033 -0.372959 -1.308372 8 1 0 5.244923 -1.360324 -2.827373 9 1 0 5.509527 -3.401953 -1.567584 10 1 0 6.001885 -1.496550 0.785515 11 1 0 6.626879 -3.130966 0.652289 12 1 0 4.727169 -2.963008 2.256249 13 1 0 3.688395 -2.406811 0.955759 14 1 0 3.844413 -4.640846 -0.155318 15 1 0 4.178764 -6.500730 1.346139 16 1 0 4.776178 -5.368228 2.645945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316381 0.000000 3 C 2.501881 1.509815 0.000000 4 C 3.519519 2.547229 1.555432 0.000000 5 C 4.239415 3.080002 2.547229 1.509816 0.000000 6 C 5.468454 4.239415 3.519519 2.501881 1.316381 7 H 1.074749 2.093092 2.757167 3.768320 4.788022 8 H 1.073436 2.092204 3.484509 4.411303 4.913209 9 H 2.070266 1.075648 2.205073 2.946615 2.926958 10 H 2.624309 2.132107 1.084586 2.163652 3.465285 11 H 3.243795 2.137889 1.085219 2.158151 2.755506 12 H 4.391192 3.465285 2.163652 1.084586 2.132108 13 H 3.394247 2.755506 2.158150 1.085219 2.137889 14 H 3.991463 2.926956 2.946613 2.205073 1.075648 15 H 6.149294 4.913208 4.411303 3.484509 2.092204 16 H 6.006722 4.788022 3.768321 2.757168 2.093092 6 7 8 9 10 6 C 0.000000 7 H 6.006721 0.000000 8 H 6.149295 1.824543 0.000000 9 H 3.991465 3.040452 2.413573 0.000000 10 H 4.391193 2.437076 3.693847 3.067581 0.000000 11 H 3.394248 3.579104 4.141620 2.499948 1.754902 12 H 2.624310 4.466926 5.355360 3.927653 2.436895 13 H 3.243796 3.522086 4.222559 3.267123 2.491946 14 H 2.070266 4.707213 4.456807 2.510369 3.927652 15 H 1.073436 6.800016 6.706614 4.456807 5.355360 16 H 1.074749 6.407680 6.800017 4.707214 4.466928 11 12 13 14 15 11 H 0.000000 12 H 2.491946 0.000000 13 H 3.041576 1.754902 0.000000 14 H 3.267121 3.067581 2.499950 0.000000 15 H 4.222558 3.693849 4.141621 2.413573 0.000000 16 H 3.522087 2.437077 3.579105 3.040452 1.824543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727101 -0.366670 -0.197270 2 6 0 1.510456 -0.438439 0.300206 3 6 0 0.597725 0.747948 0.497562 4 6 0 -0.597724 0.747949 -0.497561 5 6 0 -1.510457 -0.438438 -0.300207 6 6 0 -2.727101 -0.366670 0.197269 7 1 0 3.166380 0.569977 -0.488495 8 1 0 3.336855 -1.239811 -0.331763 9 1 0 1.109988 -1.394973 0.586017 10 1 0 1.162691 1.664136 0.364373 11 1 0 0.200602 0.743631 1.507500 12 1 0 -1.162689 1.664137 -0.364371 13 1 0 -0.200601 0.743633 -1.507499 14 1 0 -1.109987 -1.394972 -0.586016 15 1 0 -3.336855 -1.239812 0.331764 16 1 0 -3.166381 0.569976 0.488494 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9305216 1.6567434 1.5530144 ********************************************************************** 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 -- -11.17194 -11.17193 -11.16802 -11.16785 -11.15785 Alpha occ. eigenvalues -- -11.15784 -1.09950 -1.05165 -0.97616 -0.86655 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65880 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56498 -0.55841 -0.53463 -0.50900 -0.47435 Alpha occ. eigenvalues -- -0.45905 -0.37323 -0.35203 Alpha virt. eigenvalues -- 0.18514 0.18928 0.28329 0.29461 0.31107 Alpha virt. eigenvalues -- 0.31999 0.33536 0.34626 0.36235 0.37540 Alpha virt. eigenvalues -- 0.38046 0.39769 0.45087 0.49781 0.52818 Alpha virt. eigenvalues -- 0.58404 0.61657 0.85089 0.89111 0.94302 Alpha virt. eigenvalues -- 0.94644 0.98751 1.01038 1.02237 1.03411 Alpha virt. eigenvalues -- 1.09215 1.09382 1.11381 1.11964 1.13218 Alpha virt. eigenvalues -- 1.19804 1.20952 1.28282 1.30805 1.33162 Alpha virt. eigenvalues -- 1.34870 1.37785 1.39421 1.41409 1.43198 Alpha virt. eigenvalues -- 1.43669 1.45674 1.63143 1.64854 1.67821 Alpha virt. eigenvalues -- 1.72746 1.76910 1.99125 2.09008 2.35743 Alpha virt. eigenvalues -- 2.49763 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196589 0.541299 -0.081066 0.000616 0.000114 0.000000 2 C 0.541299 5.292939 0.269564 -0.089654 0.000217 0.000114 3 C -0.081066 0.269564 5.452787 0.249769 -0.089654 0.000616 4 C 0.000616 -0.089654 0.249769 5.452787 0.269564 -0.081066 5 C 0.000114 0.000217 -0.089654 0.269564 5.292938 0.541299 6 C 0.000000 0.000114 0.000616 -0.081066 0.541299 5.196589 7 H 0.399748 -0.054872 -0.001879 0.000052 0.000000 0.000000 8 H 0.396482 -0.051302 0.002589 -0.000067 0.000002 0.000000 9 H -0.041778 0.398323 -0.038320 -0.000600 0.001728 0.000110 10 H 0.001127 -0.050758 0.391606 -0.039383 0.003774 -0.000035 11 H 0.001480 -0.046045 0.382231 -0.048008 -0.000131 0.001359 12 H -0.000035 0.003774 -0.039383 0.391606 -0.050757 0.001127 13 H 0.001359 -0.000131 -0.048008 0.382231 -0.046045 0.001480 14 H 0.000110 0.001728 -0.000600 -0.038320 0.398323 -0.041778 15 H 0.000000 0.000002 -0.000067 0.002589 -0.051302 0.396482 16 H 0.000000 0.000000 0.000052 -0.001879 -0.054872 0.399748 7 8 9 10 11 12 1 C 0.399748 0.396482 -0.041778 0.001127 0.001480 -0.000035 2 C -0.054872 -0.051302 0.398323 -0.050758 -0.046045 0.003774 3 C -0.001879 0.002589 -0.038320 0.391606 0.382231 -0.039383 4 C 0.000052 -0.000067 -0.000600 -0.039383 -0.048008 0.391606 5 C 0.000000 0.000002 0.001728 0.003774 -0.000131 -0.050757 6 C 0.000000 0.000000 0.000110 -0.000035 0.001359 0.001127 7 H 0.469892 -0.021696 0.002280 0.002310 0.000056 -0.000002 8 H -0.021696 0.466164 -0.001997 0.000060 -0.000060 0.000001 9 H 0.002280 -0.001997 0.454036 0.002161 -0.000705 -0.000032 10 H 0.002310 0.000060 0.002161 0.496417 -0.022051 -0.002233 11 H 0.000056 -0.000060 -0.000705 -0.022051 0.503050 -0.000595 12 H -0.000002 0.000001 -0.000032 -0.002233 -0.000595 0.496417 13 H 0.000085 -0.000012 0.000241 -0.000595 0.003399 -0.022051 14 H 0.000000 -0.000002 0.000274 -0.000032 0.000241 0.002161 15 H 0.000000 0.000000 -0.000002 0.000001 -0.000012 0.000060 16 H 0.000000 0.000000 0.000000 -0.000002 0.000085 0.002310 13 14 15 16 1 C 0.001359 0.000110 0.000000 0.000000 2 C -0.000131 0.001728 0.000002 0.000000 3 C -0.048008 -0.000600 -0.000067 0.000052 4 C 0.382231 -0.038320 0.002589 -0.001879 5 C -0.046045 0.398323 -0.051302 -0.054872 6 C 0.001480 -0.041778 0.396482 0.399748 7 H 0.000085 0.000000 0.000000 0.000000 8 H -0.000012 -0.000002 0.000000 0.000000 9 H 0.000241 0.000274 -0.000002 0.000000 10 H -0.000595 -0.000032 0.000001 -0.000002 11 H 0.003399 0.000241 -0.000012 0.000085 12 H -0.022051 0.002161 0.000060 0.002310 13 H 0.503050 -0.000705 -0.000060 0.000056 14 H -0.000705 0.454036 -0.001997 0.002280 15 H -0.000060 -0.001997 0.466164 -0.021696 16 H 0.000056 0.002280 -0.021696 0.469892 Mulliken atomic charges: 1 1 C -0.416045 2 C -0.215199 3 C -0.450237 4 C -0.450237 5 C -0.215199 6 C -0.416045 7 H 0.204025 8 H 0.209838 9 H 0.224281 10 H 0.217632 11 H 0.225705 12 H 0.217632 13 H 0.225705 14 H 0.224281 15 H 0.209838 16 H 0.204025 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002182 2 C 0.009082 3 C -0.006901 4 C -0.006901 5 C 0.009082 6 C -0.002182 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.7440 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1280 Z= 0.0000 Tot= 0.1280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8419 YY= -36.5672 ZZ= -41.5208 XY= 0.0000 XZ= -2.1828 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1347 YY= 2.4094 ZZ= -2.5442 XY= 0.0000 XZ= -2.1828 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6830 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.4925 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.2939 YYZ= 0.0000 XYZ= -0.7512 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.2523 YYYY= -147.3611 ZZZZ= -92.3981 XXXY= 0.0000 XXXZ= -35.2574 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.2451 ZZZY= 0.0000 XXYY= -156.3450 XXZZ= -180.3578 YYZZ= -42.7124 XXYZ= 0.0000 YYXZ= -1.9412 ZZXY= 0.0000 N-N= 2.164717815048D+02 E-N=-9.711309561628D+02 KE= 2.312819322361D+02 1|1|UNPC-CH-LAPTOP-09|FOpt|RHF|3-21G|C6H10|NM607|08-Dec-2009|0||# opt hf/3-21g geom=connectivity||hexadiene structure 2 optimization||0,1|C, 5.4132609866,-1.3435980293,-1.7673509716|C,5.5570313303,-2.4500866449, -1.0688732265|C,5.7781760978,-2.4943427738,0.4240029215|C,4.5390368537 ,-3.0383794737,1.1907670001|C,4.2268823775,-4.4722919541,0.8358052218| C,4.4029139104,-5.4947150041,1.6460656754|H,5.4610327115,-0.3729589715 ,-1.3083716355|H,5.2449232862,-1.3603240168,-2.8273731122|H,5.50952739 87,-3.4019532908,-1.5675839506|H,6.0018848653,-1.4965501824,0.78551472 35|H,6.6268785207,-3.1309662714,0.6522885115|H,4.7271689951,-2.9630081 794,2.2562489857|H,3.6883945719,-2.406811251,0.9557591339|H,3.84441344 59,-4.6408463272,-0.1553184723|H,4.1787641211,-6.500729657,1.346139492 4|H,4.7761780073,-5.3682278327,2.6459453328||Version=IA32W-G09RevA.02| State=1-A|HF=-231.6915303|RMSD=5.645e-009|RMSF=2.323e-005|Dipole=0.011 3193,0.0294911,0.0392139|Quadrupole=-2.3512719,1.2610443,1.0902275,-0. 1293413,1.2928567,0.4361554|PG=C01 [X(C6H10)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 16:21:12 2009.