Entering Link 1 = C:\G09W\l1.exe PID= 2440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 27-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\gauche hexadiene C1 3.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 opt gauche C1 3 ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.05309 1.55121 -0.03363 C 0.67167 0.79525 0.96254 C 0.4022 1.0573 2.30565 C -0.19956 2.26108 2.67444 C -0.33395 3.68899 -1.09102 C 0.38387 2.89664 -0.19472 H 0.2468 1.0641 -0.96642 H 0.42047 -0.22936 0.78375 H 0.66415 0.31557 3.0741 H -0.40628 2.46224 3.70483 H -0.08046 4.72119 -1.2143 H 1.2101 3.33305 0.38495 H -1.13797 3.26447 -1.65514 H -0.45426 2.98297 1.92685 H -1.0013 1.50369 0.14219 H 1.7281 0.8968 0.82637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,15) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,16) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.0997 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,13) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,15) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,15) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,15) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A9 A(1,2,16) 107.1857 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A11 A(3,2,16) 107.1857 estimate D2E/DX2 ! ! A12 A(8,2,16) 107.5417 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,13) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,13) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 68.55 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -169.0533 estimate D2E/DX2 ! ! D3 D(6,1,2,16) -53.8467 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -169.0554 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -46.6586 estimate D2E/DX2 ! ! D6 D(7,1,2,16) 68.5479 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -53.8446 estimate D2E/DX2 ! ! D8 D(15,1,2,8) 68.5521 estimate D2E/DX2 ! ! D9 D(15,1,2,16) -176.2414 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -173.1 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 6.8743 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 64.5054 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -115.5203 estimate D2E/DX2 ! ! D14 D(15,1,6,5) -50.7054 estimate D2E/DX2 ! ! D15 D(15,1,6,12) 129.2689 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -16.27 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 163.7487 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -138.6667 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 41.352 estimate D2E/DX2 ! ! D20 D(16,2,3,4) 106.1267 estimate D2E/DX2 ! ! D21 D(16,2,3,9) -73.8546 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.0036 estimate D2E/DX2 ! ! D24 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D25 D(9,3,4,14) 179.9849 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.0007 estimate D2E/DX2 ! ! D28 D(13,5,6,1) -0.025 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.9993 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 0.053087 1.551214 -0.033631 2 6 0 0.671668 0.795250 0.962537 3 6 0 0.402202 1.057298 2.305645 4 6 0 -0.199558 2.261079 2.674444 5 6 0 -0.333952 3.688987 -1.091017 6 6 0 0.383866 2.896644 -0.194725 7 1 0 0.246802 1.064098 -0.966418 8 1 0 0.420472 -0.229364 0.783748 9 1 0 0.664151 0.315572 3.074100 10 1 0 -0.406277 2.462238 3.704834 11 1 0 -0.080464 4.721190 -1.214301 12 1 0 1.210097 3.333046 0.384952 13 1 0 -1.137970 3.264469 -1.655145 14 1 0 -0.454262 2.982967 1.926846 15 1 0 -1.001298 1.503686 0.142193 16 1 0 1.728099 0.896796 0.826375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.810944 2.416260 1.395427 0.000000 5 C 2.416183 3.688098 4.359476 4.029353 0.000000 6 C 1.394829 2.416183 3.104091 2.996074 1.395138 7 H 1.070000 1.993403 3.275759 3.858481 2.691253 8 H 1.993374 1.070000 1.992989 3.187707 4.408784 9 H 3.399735 2.165375 1.099680 2.165806 5.452003 10 H 3.875190 3.385411 2.141313 1.070000 4.950791 11 H 3.385346 4.551629 5.103636 4.603116 1.070000 12 H 2.165365 2.657803 3.085577 2.894480 2.165471 13 H 2.642569 4.027913 4.788695 4.542329 1.070000 14 H 2.480079 2.642672 2.141313 1.070000 3.101683 15 H 1.070000 1.993403 2.617174 2.762015 2.596478 16 H 1.993374 1.070000 1.992989 2.998748 3.965448 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.275771 2.183183 0.000000 9 H 4.174411 4.130407 2.366865 0.000000 10 H 4.002448 4.919543 4.057213 2.480285 0.000000 11 H 2.141053 3.680065 5.362008 6.193086 5.422813 12 H 1.099604 2.811097 3.670601 4.078569 3.793756 13 H 2.141053 2.689530 4.536939 5.857422 5.468850 14 H 2.282756 3.541826 3.520072 3.111597 1.853294 15 H 1.993119 1.726270 2.331627 3.575110 3.737015 16 H 2.617059 2.331596 1.726252 2.553836 3.910460 11 12 13 14 15 11 H 0.000000 12 H 2.479940 0.000000 13 H 1.853294 3.111289 0.000000 14 H 3.609426 2.295666 3.657508 0.000000 15 H 3.611142 2.880235 2.519814 2.381703 0.000000 16 H 4.696940 2.529524 4.469695 3.213386 2.878546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.404484 -0.790022 -0.288536 2 6 0 -0.905676 -1.010269 0.137428 3 6 0 -1.851576 0.010054 0.040285 4 6 0 -1.437962 1.328604 -0.153532 5 6 0 2.486803 0.418902 -0.087567 6 6 0 1.228715 0.087303 0.416086 7 1 0 0.895519 -1.740549 -0.305343 8 1 0 -1.282338 -1.844392 -0.416887 9 1 0 -2.923270 -0.224310 0.116710 10 1 0 -2.163558 2.111459 -0.228014 11 1 0 3.118924 1.092227 0.452763 12 1 0 0.886867 0.517987 1.368336 13 1 0 2.819571 -0.000103 -1.014174 14 1 0 -0.395211 1.556800 -0.227667 15 1 0 0.353768 -0.435328 -1.296762 16 1 0 -0.858999 -1.301223 1.166052 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1972481 2.3419651 1.9035930 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4749926196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.629374283 A.U. after 12 cycles Convg = 0.4316D-08 -V/T = 1.9992 ********************************************************************** 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 -- -11.17717 -11.17668 -11.15936 -11.15797 -11.14525 Alpha occ. eigenvalues -- -11.14217 -1.15084 -1.04843 -0.96980 -0.88511 Alpha occ. eigenvalues -- -0.77375 -0.74384 -0.67875 -0.64262 -0.63308 Alpha occ. eigenvalues -- -0.57287 -0.55654 -0.54215 -0.50736 -0.48478 Alpha occ. eigenvalues -- -0.48086 -0.34074 -0.32850 Alpha virt. eigenvalues -- 0.16288 0.17682 0.26907 0.29643 0.31217 Alpha virt. eigenvalues -- 0.32573 0.34512 0.35128 0.38112 0.39298 Alpha virt. eigenvalues -- 0.39664 0.40739 0.47208 0.50972 0.55252 Alpha virt. eigenvalues -- 0.57380 0.62471 0.86700 0.89941 0.92365 Alpha virt. eigenvalues -- 0.99238 1.01840 1.03001 1.03969 1.07640 Alpha virt. eigenvalues -- 1.09346 1.10424 1.11106 1.14051 1.17359 Alpha virt. eigenvalues -- 1.19981 1.26287 1.31703 1.32623 1.35571 Alpha virt. eigenvalues -- 1.36849 1.38052 1.41305 1.42940 1.44228 Alpha virt. eigenvalues -- 1.46476 1.52551 1.57300 1.65375 1.69937 Alpha virt. eigenvalues -- 1.74187 1.77963 2.01067 2.06884 2.31399 Alpha virt. eigenvalues -- 2.70866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.671488 0.200220 -0.096798 -0.009231 -0.112597 0.193316 2 C 0.200220 5.620544 0.220092 -0.105508 0.004856 -0.098834 3 C -0.096798 0.220092 5.341352 0.546178 0.000016 0.006112 4 C -0.009231 -0.105508 0.546178 5.270678 -0.001175 -0.010548 5 C -0.112597 0.004856 0.000016 -0.001175 5.215724 0.565181 6 C 0.193316 -0.098834 0.006112 -0.010548 0.565181 5.408915 7 H 0.410036 -0.056173 0.006208 -0.000063 -0.006209 -0.062548 8 H -0.057161 0.410779 -0.064384 0.003475 -0.000099 0.006830 9 H 0.003200 -0.043271 0.405229 -0.030127 0.000001 -0.000113 10 H -0.000001 0.003259 -0.046711 0.392163 0.000009 0.000068 11 H 0.002992 -0.000094 0.000003 -0.000013 0.393113 -0.047134 12 H -0.044900 -0.003471 0.001662 -0.000517 -0.027161 0.398125 13 H 0.001756 0.000035 0.000001 -0.000012 0.400542 -0.056743 14 H -0.006796 -0.000125 -0.050516 0.392113 0.001614 -0.000903 15 H 0.397480 -0.063823 -0.000064 0.004838 -0.005964 -0.064438 16 H -0.063418 0.387260 -0.064951 -0.000496 -0.000011 -0.003139 7 8 9 10 11 12 1 C 0.410036 -0.057161 0.003200 -0.000001 0.002992 -0.044900 2 C -0.056173 0.410779 -0.043271 0.003259 -0.000094 -0.003471 3 C 0.006208 -0.064384 0.405229 -0.046711 0.000003 0.001662 4 C -0.000063 0.003475 -0.030127 0.392163 -0.000013 -0.000517 5 C -0.006209 -0.000099 0.000001 0.000009 0.393113 -0.027161 6 C -0.062548 0.006830 -0.000113 0.000068 -0.047134 0.398125 7 H 0.478636 -0.008116 -0.000044 0.000001 -0.000006 0.002234 8 H -0.008116 0.508437 -0.003240 -0.000077 0.000001 0.000032 9 H -0.000044 -0.003240 0.443439 -0.001358 0.000000 -0.000021 10 H 0.000001 -0.000077 -0.001358 0.461319 0.000000 0.000021 11 H -0.000006 0.000001 0.000000 0.000000 0.462701 -0.001177 12 H 0.002234 0.000032 -0.000021 0.000021 -0.001177 0.437482 13 H 0.000850 0.000002 0.000000 0.000000 -0.019575 0.001589 14 H 0.000370 -0.000123 0.001439 -0.017677 0.000028 -0.001897 15 H -0.016011 -0.004119 0.000014 -0.000054 0.000072 0.002811 16 H -0.002242 -0.022677 -0.000246 -0.000097 0.000001 0.001946 13 14 15 16 1 C 0.001756 -0.006796 0.397480 -0.063418 2 C 0.000035 -0.000125 -0.063823 0.387260 3 C 0.000001 -0.050516 -0.000064 -0.064951 4 C -0.000012 0.392113 0.004838 -0.000496 5 C 0.400542 0.001614 -0.005964 -0.000011 6 C -0.056743 -0.000903 -0.064438 -0.003139 7 H 0.000850 0.000370 -0.016011 -0.002242 8 H 0.000002 -0.000123 -0.004119 -0.022677 9 H 0.000000 0.001439 0.000014 -0.000246 10 H 0.000000 -0.017677 -0.000054 -0.000097 11 H -0.019575 0.000028 0.000072 0.000001 12 H 0.001589 -0.001897 0.002811 0.001946 13 H 0.465939 0.000016 0.001349 0.000004 14 H 0.000016 0.443226 -0.000543 0.000139 15 H 0.001349 -0.000543 0.495889 0.006721 16 H 0.000004 0.000139 0.006721 0.528520 Mulliken atomic charges: 1 1 C -0.489584 2 C -0.475744 3 C -0.203429 4 C -0.451756 5 C -0.427837 6 C -0.234147 7 H 0.253078 8 H 0.230441 9 H 0.225099 10 H 0.209136 11 H 0.209089 12 H 0.233244 13 H 0.204246 14 H 0.239635 15 H 0.245842 16 H 0.232687 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009336 2 C -0.012616 3 C 0.021670 4 C -0.002985 5 C -0.014502 6 C -0.000902 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 682.7386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3309 Y= -0.6623 Z= 0.0414 Tot= 0.7415 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3503 YY= -38.5278 ZZ= -40.0320 XY= 1.2288 XZ= -0.8697 YZ= 0.9092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6198 YY= 0.4422 ZZ= -1.0620 XY= 1.2288 XZ= -0.8697 YZ= 0.9092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.7517 YYY= -1.1787 ZZZ= 0.7962 XYY= -2.0481 XXY= 1.8860 XXZ= -2.3333 XZZ= 3.5653 YZZ= -1.6803 YYZ= -0.4508 XYZ= 2.6295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -612.8954 YYYY= -219.5412 ZZZZ= -76.4823 XXXY= 13.9371 XXXZ= -9.2599 YYYX= -5.9547 YYYZ= 1.8020 ZZZX= -3.3206 ZZZY= 1.9829 XXYY= -139.1852 XXZZ= -125.4845 YYZZ= -52.6793 XXYZ= 5.7149 YYXZ= 3.9647 ZZXY= 4.1536 N-N= 2.274749926196D+02 E-N=-9.934255995658D+02 KE= 2.318140673697D+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 -0.066002935 -0.023224892 -0.049811006 2 6 0.065930007 -0.073572071 -0.000398723 3 6 -0.058075433 0.095407935 0.103972128 4 6 0.033600978 -0.076245551 -0.005521687 5 6 0.053699144 -0.035908702 0.059471988 6 6 -0.011746116 0.136304195 -0.059544684 7 1 -0.002276920 -0.008276791 -0.012966686 8 1 0.004653608 -0.016746733 -0.004261201 9 1 -0.002863754 0.013468893 -0.012497421 10 1 -0.001358305 0.003808484 0.000699002 11 1 -0.002196042 0.001284112 -0.003608811 12 1 -0.011741648 -0.004467747 -0.011910140 13 1 -0.002910074 0.001716144 -0.001792636 14 1 -0.003181319 0.001327764 0.005950796 15 1 -0.016624709 -0.005341483 -0.005046309 16 1 0.021093519 -0.009533557 -0.002734610 ------------------------------------------------------------------- Cartesian Forces: Max 0.136304195 RMS 0.040709094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.120994174 RMS 0.027965679 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. ITU= 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 743119 trying DSYEV. Eigenvalues --- 0.02149 0.02149 0.02153 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02157 0.02159 0.04808 Eigenvalues --- 0.04808 0.06527 0.06527 0.11021 0.11023 Eigenvalues --- 0.13792 0.13793 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22146 0.22146 0.33718 0.33726 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.46387 0.46432 0.46436 Eigenvalues --- 0.46488 0.46508 RFO step: Lambda=-1.01169426D-01 EMin= 2.14924756D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.10236175 RMS(Int)= 0.00226040 Iteration 2 RMS(Cart)= 0.00277999 RMS(Int)= 0.00003476 Iteration 3 RMS(Cart)= 0.00000671 RMS(Int)= 0.00003453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.12099 0.00000 0.14496 0.14496 2.78143 R2 2.63584 0.10339 0.00000 0.12374 0.12374 2.75959 R3 2.02201 0.01466 0.00000 0.02098 0.02098 2.04298 R4 2.02201 0.01579 0.00000 0.02259 0.02259 2.04460 R5 2.63562 0.10243 0.00000 0.12256 0.12256 2.75818 R6 2.02201 0.01566 0.00000 0.02240 0.02240 2.04441 R7 2.02201 0.02027 0.00000 0.02900 0.02900 2.05101 R8 2.63697 -0.07358 0.00000 -0.08822 -0.08822 2.54875 R9 2.07809 -0.01850 0.00000 -0.02859 -0.02859 2.04950 R10 2.02201 0.00165 0.00000 0.00236 0.00236 2.02437 R11 2.02201 -0.00250 0.00000 -0.00358 -0.00358 2.01842 R12 2.63643 -0.07843 0.00000 -0.09396 -0.09396 2.54247 R13 2.02201 0.00113 0.00000 0.00162 0.00162 2.02363 R14 2.02201 0.00245 0.00000 0.00351 0.00351 2.02551 R15 2.07795 -0.01687 0.00000 -0.02608 -0.02608 2.05187 A1 2.09437 -0.01417 0.00000 -0.02851 -0.02845 2.06592 A2 1.87078 0.00436 0.00000 0.00705 0.00696 1.87774 A3 1.87078 0.00526 0.00000 0.01417 0.01431 1.88510 A4 1.87078 0.00294 0.00000 0.00303 0.00296 1.87375 A5 1.87078 0.00750 0.00000 0.02095 0.02109 1.89187 A6 1.87699 -0.00577 0.00000 -0.01734 -0.01739 1.85960 A7 2.09455 -0.00310 0.00000 -0.00404 -0.00405 2.09050 A8 1.87074 0.00361 0.00000 0.00947 0.00948 1.88022 A9 1.87074 0.00317 0.00000 0.00993 0.00991 1.88065 A10 1.87074 -0.00024 0.00000 -0.00182 -0.00181 1.86893 A11 1.87074 0.00217 0.00000 0.00688 0.00686 1.87761 A12 1.87696 -0.00640 0.00000 -0.02385 -0.02385 1.85311 A13 2.09429 0.04140 0.00000 0.08733 0.08732 2.18162 A14 2.09462 -0.02034 0.00000 -0.04272 -0.04272 2.05189 A15 2.09427 -0.02106 0.00000 -0.04460 -0.04460 2.04967 A16 2.09440 0.00087 0.00000 0.00226 0.00225 2.09665 A17 2.09440 0.00580 0.00000 0.01505 0.01504 2.10944 A18 2.09440 -0.00667 0.00000 -0.01731 -0.01731 2.07708 A19 2.09440 0.00375 0.00000 0.00974 0.00974 2.10413 A20 2.09440 0.00092 0.00000 0.00239 0.00239 2.09679 A21 2.09440 -0.00468 0.00000 -0.01213 -0.01213 2.08226 A22 2.09440 0.02181 0.00000 0.04602 0.04601 2.14041 A23 2.09453 -0.00764 0.00000 -0.01454 -0.01454 2.07999 A24 2.09426 -0.01417 0.00000 -0.03148 -0.03148 2.06278 D1 1.19642 0.00480 0.00000 0.02259 0.02257 1.21900 D2 -2.95054 0.00539 0.00000 0.02548 0.02546 -2.92508 D3 -0.93980 0.00131 0.00000 0.00740 0.00737 -0.93243 D4 -2.95057 0.00227 0.00000 0.01205 0.01205 -2.93852 D5 -0.81435 0.00286 0.00000 0.01494 0.01494 -0.79941 D6 1.19639 -0.00122 0.00000 -0.00314 -0.00315 1.19324 D7 -0.93977 0.00031 0.00000 0.00237 0.00240 -0.93737 D8 1.19646 0.00089 0.00000 0.00526 0.00528 1.20174 D9 -3.07599 -0.00319 0.00000 -0.01283 -0.01280 -3.08880 D10 -3.02116 -0.00120 0.00000 -0.00546 -0.00540 -3.02657 D11 0.11998 -0.00018 0.00000 0.00013 0.00021 0.12019 D12 1.12583 0.00064 0.00000 0.00312 0.00309 1.12892 D13 -2.01621 0.00165 0.00000 0.00871 0.00871 -2.00750 D14 -0.88498 0.00221 0.00000 0.01146 0.01140 -0.87357 D15 2.25617 0.00322 0.00000 0.01705 0.01701 2.27318 D16 -0.28397 0.00232 0.00000 0.01286 0.01286 -0.27111 D17 2.85795 0.00151 0.00000 0.00835 0.00835 2.86630 D18 -2.42019 -0.00014 0.00000 0.00446 0.00446 -2.41573 D19 0.72173 -0.00096 0.00000 -0.00004 -0.00004 0.72168 D20 1.85226 0.00630 0.00000 0.02953 0.02954 1.88180 D21 -1.28901 0.00549 0.00000 0.02503 0.02503 -1.26398 D22 -3.14153 -0.00002 0.00000 -0.00010 -0.00010 3.14156 D23 0.00006 0.00110 0.00000 0.00608 0.00608 0.00614 D24 -0.00026 0.00080 0.00000 0.00441 0.00441 0.00414 D25 3.14133 0.00192 0.00000 0.01058 0.01058 -3.13127 D26 3.14116 0.00130 0.00000 0.00720 0.00718 -3.13485 D27 0.00001 0.00029 0.00000 0.00160 0.00162 0.00163 D28 -0.00044 0.00136 0.00000 0.00751 0.00750 0.00706 D29 -3.14158 0.00035 0.00000 0.00192 0.00194 -3.13964 Item Value Threshold Converged? Maximum Force 0.120994 0.000450 NO RMS Force 0.027966 0.000300 NO Maximum Displacement 0.347488 0.001800 NO RMS Displacement 0.101705 0.001200 NO Predicted change in Energy=-5.009466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008979 1.531951 -0.097135 2 6 0 0.688461 0.784360 0.973292 3 6 0 0.401548 1.096297 2.369970 4 6 0 -0.217753 2.214043 2.801497 5 6 0 -0.292043 3.732889 -1.158777 6 6 0 0.362899 2.934670 -0.296196 7 1 0 0.199799 1.015962 -1.027792 8 1 0 0.470793 -0.265779 0.831027 9 1 0 0.705917 0.372927 3.118530 10 1 0 -0.389155 2.363779 3.848291 11 1 0 -0.000265 4.755716 -1.282997 12 1 0 1.189469 3.357092 0.267111 13 1 0 -1.113924 3.348755 -1.729591 14 1 0 -0.549054 2.958305 2.110729 15 1 0 -1.057161 1.470117 0.076506 16 1 0 1.758152 0.894083 0.825972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471870 0.000000 3 C 2.535845 1.459566 0.000000 4 C 2.986423 2.491495 1.348742 0.000000 5 C 2.462078 3.768412 4.459231 4.242190 0.000000 6 C 1.460310 2.518219 3.238758 3.232980 1.345418 7 H 1.081101 2.072864 3.404694 4.034005 2.764193 8 H 2.075232 1.081855 2.056305 3.241352 4.531069 9 H 3.488490 2.184406 1.084549 2.084079 5.529975 10 H 4.051769 3.452744 2.101702 1.071251 5.191784 11 H 3.434969 4.619182 5.186228 4.815650 1.070859 12 H 2.203945 2.714526 3.186539 3.116079 2.090277 13 H 2.688234 4.138875 4.916973 4.756201 1.071856 14 H 2.687108 2.747952 2.106637 1.068103 3.369823 15 H 1.081957 2.078866 2.743638 2.946796 2.689139 16 H 2.078126 1.085348 2.065235 3.090177 4.025090 6 7 8 9 10 6 C 0.000000 7 H 2.059921 0.000000 8 H 3.394871 2.274094 0.000000 9 H 4.282586 4.226302 2.386608 0.000000 10 H 4.250679 5.093099 4.093649 2.386467 0.000000 11 H 2.102824 3.753787 5.468674 6.251477 5.674743 12 H 1.085805 2.852562 3.736267 4.155677 4.037769 13 H 2.099308 2.767727 4.704567 5.972575 5.710362 14 H 2.574006 3.766137 3.615583 3.045454 1.843407 15 H 2.073740 1.733689 2.432546 3.683230 3.933348 16 H 2.714773 2.424822 1.732800 2.575776 3.988151 11 12 13 14 15 11 H 0.000000 12 H 2.403008 0.000000 13 H 1.849113 3.048361 0.000000 14 H 3.879334 2.565233 3.901229 0.000000 15 H 3.709506 2.940129 2.606624 2.571175 0.000000 16 H 4.738353 2.588849 4.561265 3.351837 2.969765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473241 -0.814467 -0.341027 2 6 0 -0.889855 -1.052605 0.160631 3 6 0 -1.890579 0.006078 0.070767 4 6 0 -1.621875 1.306482 -0.165564 5 6 0 2.540154 0.492877 -0.057212 6 6 0 1.330398 0.112799 0.392434 7 1 0 0.981429 -1.768199 -0.371335 8 1 0 -1.288122 -1.911607 -0.362732 9 1 0 -2.930357 -0.273877 0.200120 10 1 0 -2.419463 2.019861 -0.215786 11 1 0 3.144044 1.170372 0.511169 12 1 0 0.987240 0.512620 1.341833 13 1 0 2.908962 0.118694 -0.991472 14 1 0 -0.617919 1.640935 -0.310677 15 1 0 0.397933 -0.472763 -1.364843 16 1 0 -0.812652 -1.343023 1.203549 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9162400 2.1594033 1.7704689 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0558379767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.675336763 A.U. after 12 cycles Convg = 0.3939D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.033345734 -0.010681419 -0.017913937 2 6 0.034189883 -0.029405504 0.000197393 3 6 -0.029724297 0.045060826 0.044611442 4 6 0.018164402 -0.036989034 -0.010133675 5 6 0.021671738 -0.020339074 0.027112391 6 6 -0.002040392 0.058481302 -0.021401820 7 1 -0.000223831 -0.004163624 -0.003533862 8 1 0.001891979 -0.005074383 -0.002128521 9 1 0.001138502 0.002843034 -0.006954746 10 1 -0.001371944 0.003171554 0.000254397 11 1 -0.002196268 0.001053008 -0.003067640 12 1 -0.004158247 -0.004918461 -0.003231011 13 1 -0.002435823 0.003329815 -0.002615964 14 1 -0.002519918 0.003828123 0.001301121 15 1 -0.005169646 -0.001641740 -0.002176435 16 1 0.006129596 -0.004554422 -0.000319130 ------------------------------------------------------------------- Cartesian Forces: Max 0.058481302 RMS 0.018329282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.043117265 RMS 0.010843020 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= -4.60D-02 DEPred=-5.01D-02 R= 9.18D-01 SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2135D-01 Trust test= 9.18D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02149 0.02150 0.02153 0.02153 0.02154 Eigenvalues --- 0.02155 0.02156 0.02157 0.02173 0.04783 Eigenvalues --- 0.04923 0.06517 0.06578 0.10832 0.11055 Eigenvalues --- 0.13682 0.13803 0.15820 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.20868 0.22003 Eigenvalues --- 0.22074 0.23651 0.33720 0.33827 0.37155 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37481 0.45499 0.46428 0.46461 Eigenvalues --- 0.46485 0.53651 RFO step: Lambda=-9.58560125D-03 EMin= 2.14931288D-02 Quartic linear search produced a step of 0.71317. Iteration 1 RMS(Cart)= 0.14099874 RMS(Int)= 0.00641814 Iteration 2 RMS(Cart)= 0.00964417 RMS(Int)= 0.00037299 Iteration 3 RMS(Cart)= 0.00004492 RMS(Int)= 0.00037170 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78143 0.04312 0.10338 0.01048 0.11387 2.89530 R2 2.75959 0.03919 0.08825 0.01739 0.10564 2.86523 R3 2.04298 0.00499 0.01496 0.00098 0.01594 2.05892 R4 2.04460 0.00484 0.01611 -0.00134 0.01477 2.05937 R5 2.75818 0.03447 0.08740 0.00151 0.08892 2.84710 R6 2.04441 0.00482 0.01598 -0.00121 0.01477 2.05918 R7 2.05101 0.00562 0.02068 -0.00436 0.01633 2.06734 R8 2.54875 -0.03415 -0.06292 -0.03504 -0.09796 2.45080 R9 2.04950 -0.00638 -0.02039 -0.00207 -0.02246 2.02704 R10 2.02437 0.00091 0.00169 0.00167 0.00336 2.02773 R11 2.01842 0.00261 -0.00256 0.01533 0.01277 2.03120 R12 2.54247 -0.03150 -0.06701 -0.01961 -0.08662 2.45585 R13 2.02363 0.00076 0.00116 0.00176 0.00292 2.02655 R14 2.02551 0.00207 0.00250 0.00569 0.00819 2.03370 R15 2.05187 -0.00676 -0.01860 -0.00651 -0.02511 2.02677 A1 2.06592 -0.01467 -0.02029 -0.07934 -0.09922 1.96670 A2 1.87774 0.00300 0.00496 0.00392 0.00896 1.88670 A3 1.88510 0.00510 0.01021 0.02594 0.03681 1.92190 A4 1.87375 0.00533 0.00211 0.03667 0.03783 1.91157 A5 1.89187 0.00501 0.01504 0.01856 0.03402 1.92590 A6 1.85960 -0.00304 -0.01240 0.00053 -0.01284 1.84676 A7 2.09050 -0.01632 -0.00289 -0.11553 -0.11752 1.97297 A8 1.88022 0.00493 0.00676 0.02627 0.03336 1.91358 A9 1.88065 0.00601 0.00707 0.03837 0.04554 1.92619 A10 1.86893 0.00556 -0.00129 0.04417 0.04315 1.91208 A11 1.87761 0.00493 0.00489 0.02712 0.03262 1.91023 A12 1.85311 -0.00434 -0.01701 -0.01193 -0.03031 1.82280 A13 2.18162 0.00789 0.06228 -0.03536 0.02692 2.20853 A14 2.05189 -0.00778 -0.03047 -0.02207 -0.05254 1.99935 A15 2.04967 -0.00011 -0.03181 0.05745 0.02563 2.07530 A16 2.09665 0.00183 0.00161 0.01588 0.01748 2.11412 A17 2.10944 0.00309 0.01073 0.01419 0.02491 2.13435 A18 2.07708 -0.00492 -0.01235 -0.03002 -0.04238 2.03471 A19 2.10413 0.00216 0.00694 0.01077 0.01771 2.12184 A20 2.09679 0.00337 0.00171 0.03128 0.03299 2.12978 A21 2.08226 -0.00553 -0.00865 -0.04205 -0.05070 2.03156 A22 2.14041 0.00815 0.03281 0.01108 0.04387 2.18428 A23 2.07999 -0.00643 -0.01037 -0.03884 -0.04922 2.03077 A24 2.06278 -0.00172 -0.02245 0.02773 0.00526 2.06804 D1 1.21900 0.00061 0.01610 -0.00843 0.00710 1.22610 D2 -2.92508 0.00043 0.01816 -0.01066 0.00683 -2.91825 D3 -0.93243 0.00081 0.00526 0.00745 0.01276 -0.91967 D4 -2.93852 -0.00015 0.00860 -0.01222 -0.00360 -2.94212 D5 -0.79941 -0.00032 0.01065 -0.01445 -0.00387 -0.80328 D6 1.19324 0.00005 -0.00225 0.00366 0.00206 1.19530 D7 -0.93737 0.00036 0.00171 0.00328 0.00501 -0.93236 D8 1.20174 0.00019 0.00377 0.00105 0.00474 1.20648 D9 -3.08880 0.00056 -0.00913 0.01916 0.01067 -3.07813 D10 -3.02657 -0.00021 -0.00385 0.01734 0.01343 -3.01314 D11 0.12019 0.00010 0.00015 0.02342 0.02341 0.14360 D12 1.12892 0.00169 0.00221 0.03753 0.04038 1.16930 D13 -2.00750 0.00201 0.00621 0.04361 0.05036 -1.95714 D14 -0.87357 0.00003 0.00813 0.00897 0.01667 -0.85690 D15 2.27318 0.00034 0.01213 0.01506 0.02666 2.29984 D16 -0.27111 0.00106 0.00917 0.03980 0.04875 -0.22235 D17 2.86630 0.00102 0.00595 0.04646 0.05214 2.91844 D18 -2.41573 0.00144 0.00318 0.05001 0.05370 -2.36203 D19 0.72168 0.00140 -0.00003 0.05667 0.05708 0.77876 D20 1.88180 0.00141 0.02107 0.02958 0.05045 1.93225 D21 -1.26398 0.00137 0.01785 0.03624 0.05384 -1.21014 D22 3.14156 0.00021 -0.00007 0.01228 0.01226 -3.12937 D23 0.00614 0.00027 0.00433 0.00301 0.00738 0.01352 D24 0.00414 0.00027 0.00314 0.00581 0.00891 0.01305 D25 -3.13127 0.00033 0.00755 -0.00347 0.00404 -3.12724 D26 -3.13485 0.00065 0.00512 0.02118 0.02637 -3.10848 D27 0.00163 0.00033 0.00115 0.01496 0.01604 0.01767 D28 0.00706 0.00062 0.00535 0.01889 0.02431 0.03137 D29 -3.13964 0.00030 0.00138 0.01267 0.01398 -3.12567 Item Value Threshold Converged? Maximum Force 0.043117 0.000450 NO RMS Force 0.010843 0.000300 NO Maximum Displacement 0.344389 0.001800 NO RMS Displacement 0.141752 0.001200 NO Predicted change in Energy=-1.108961D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052680 1.452891 -0.120596 2 6 0 0.755119 0.727027 0.960141 3 6 0 0.417650 1.184222 2.355488 4 6 0 -0.271438 2.234367 2.678465 5 6 0 -0.260599 3.777543 -1.020272 6 6 0 0.352021 2.905786 -0.276198 7 1 0 0.098004 0.929824 -1.064410 8 1 0 0.592705 -0.347420 0.879117 9 1 0 0.800428 0.555170 3.135478 10 1 0 -0.451199 2.485451 3.706100 11 1 0 0.093662 4.785620 -1.111569 12 1 0 1.222254 3.218442 0.267159 13 1 0 -1.146820 3.529412 -1.578147 14 1 0 -0.691272 2.894642 1.941509 15 1 0 -1.118457 1.377325 0.093905 16 1 0 1.827285 0.854868 0.784270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532126 0.000000 3 C 2.534637 1.506620 0.000000 4 C 2.914327 2.505700 1.296905 0.000000 5 C 2.501331 3.776158 4.310579 4.007764 0.000000 6 C 1.516212 2.537324 3.145450 3.093467 1.299581 7 H 1.089536 2.138162 3.444211 3.980883 2.870548 8 H 2.158023 1.089669 2.134535 3.263436 4.620728 9 H 3.483635 2.182585 1.072665 2.043883 5.364674 10 H 3.983541 3.476715 2.066942 1.073029 4.903512 11 H 3.480018 4.604529 5.009543 4.583290 1.072405 12 H 2.212008 2.627848 3.024327 3.002319 2.041795 13 H 2.762886 4.232451 4.839522 4.534554 1.076189 14 H 2.595906 2.784545 2.080055 1.074862 3.120439 15 H 1.089772 2.164149 2.740743 2.851651 2.781791 16 H 2.170410 1.093989 2.136415 3.145732 4.019660 6 7 8 9 10 6 C 0.000000 7 H 2.142481 0.000000 8 H 3.460639 2.377683 0.000000 9 H 4.167253 4.274673 2.439053 0.000000 10 H 4.084181 5.047709 4.136027 2.370266 0.000000 11 H 2.073251 3.856086 5.528107 6.036027 5.366338 12 H 1.072519 2.876592 3.672355 3.936776 3.894102 13 H 2.080987 2.927690 4.908555 5.903910 5.431115 14 H 2.450879 3.676821 3.645304 3.020573 1.827253 15 H 2.153015 1.738312 2.553307 3.689068 3.836812 16 H 2.739938 2.532518 1.725885 2.583105 4.048132 11 12 13 14 15 11 H 0.000000 12 H 2.372901 0.000000 13 H 1.826075 3.019002 0.000000 14 H 3.676030 2.563177 3.605334 0.000000 15 H 3.812987 2.983062 2.725444 2.428658 0.000000 16 H 4.695792 2.493982 4.645374 3.441368 3.070336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423048 -0.882410 -0.435701 2 6 0 -0.960424 -1.088234 0.189642 3 6 0 -1.831481 0.138556 0.111214 4 6 0 -1.449295 1.338343 -0.199279 5 6 0 2.463141 0.494809 0.009211 6 6 0 1.301109 0.046338 0.379978 7 1 0 0.904020 -1.856265 -0.521492 8 1 0 -1.462182 -1.923573 -0.298031 9 1 0 -2.865193 -0.033332 0.340349 10 1 0 -2.145228 2.154874 -0.217831 11 1 0 3.050381 1.126881 0.646146 12 1 0 0.924234 0.335367 1.341603 13 1 0 2.889099 0.252780 -0.948998 14 1 0 -0.430131 1.569239 -0.450918 15 1 0 0.322050 -0.510294 -1.454982 16 1 0 -0.863642 -1.400092 1.233764 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4063600 2.2971923 1.8465437 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4656898213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685160991 A.U. after 13 cycles Convg = 0.4823D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002099337 -0.003996152 -0.008045432 2 6 0.001704603 -0.004665946 -0.000819564 3 6 0.015972584 -0.023364548 -0.002066529 4 6 -0.017193278 0.022446414 0.005381721 5 6 -0.013347646 0.014025066 -0.013841459 6 6 0.011340415 -0.012595627 0.008263229 7 1 0.001496205 0.003298965 0.000436817 8 1 -0.003362716 0.002436142 0.001747184 9 1 0.002945341 -0.001222043 0.002602268 10 1 -0.000862815 0.000560091 0.000255076 11 1 -0.000758444 0.001106558 -0.000190219 12 1 0.003267994 -0.001917535 0.001350268 13 1 0.000454827 0.000809478 -0.000437238 14 1 0.000553830 -0.000333151 0.003731470 15 1 0.003857782 0.000439328 0.001636821 16 1 -0.003969346 0.002972959 -0.000004414 ------------------------------------------------------------------- Cartesian Forces: Max 0.023364548 RMS 0.007628862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029991914 RMS 0.005882057 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.82D-03 DEPred=-1.11D-02 R= 8.86D-01 SS= 1.41D+00 RLast= 3.56D-01 DXNew= 8.4853D-01 1.0675D+00 Trust test= 8.86D-01 RLast= 3.56D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02069 0.02149 0.02150 0.02153 0.02154 Eigenvalues --- 0.02155 0.02157 0.02157 0.02168 0.05265 Eigenvalues --- 0.05345 0.06566 0.06646 0.10079 0.10216 Eigenvalues --- 0.13219 0.13270 0.14908 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16069 0.21341 0.21996 Eigenvalues --- 0.22336 0.26701 0.33705 0.33858 0.36983 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37291 0.37461 0.41359 0.46450 0.46463 Eigenvalues --- 0.46820 0.59233 RFO step: Lambda=-3.71538913D-03 EMin= 2.06933695D-02 Quartic linear search produced a step of -0.20582. Iteration 1 RMS(Cart)= 0.07680284 RMS(Int)= 0.00107753 Iteration 2 RMS(Cart)= 0.00176946 RMS(Int)= 0.00007016 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00007016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89530 0.00597 -0.02344 0.03905 0.01562 2.91092 R2 2.86523 0.00212 -0.02174 0.03097 0.00922 2.87445 R3 2.05892 -0.00176 -0.00328 0.00029 -0.00299 2.05594 R4 2.05937 -0.00348 -0.00304 -0.00378 -0.00682 2.05255 R5 2.84710 0.00827 -0.01830 0.03613 0.01783 2.86493 R6 2.05918 -0.00203 -0.00304 -0.00073 -0.00377 2.05541 R7 2.06734 -0.00354 -0.00336 -0.00374 -0.00710 2.06024 R8 2.45080 0.02999 0.02016 0.02406 0.04422 2.49501 R9 2.02704 0.00366 0.00462 0.00286 0.00748 2.03452 R10 2.02773 0.00052 -0.00069 0.00203 0.00134 2.02907 R11 2.03120 -0.00298 -0.00263 -0.00206 -0.00469 2.02650 R12 2.45585 0.02541 0.01783 0.02011 0.03794 2.49379 R13 2.02655 0.00081 -0.00060 0.00253 0.00193 2.02849 R14 2.03370 -0.00033 -0.00169 0.00170 0.00002 2.03372 R15 2.02677 0.00278 0.00517 -0.00016 0.00501 2.03178 A1 1.96670 0.00532 0.02042 -0.01237 0.00798 1.97468 A2 1.88670 0.00065 -0.00184 0.00850 0.00665 1.89335 A3 1.92190 -0.00362 -0.00758 -0.00394 -0.01164 1.91026 A4 1.91157 -0.00462 -0.00779 -0.01500 -0.02258 1.88900 A5 1.92590 0.00010 -0.00700 0.01481 0.00777 1.93367 A6 1.84676 0.00193 0.00264 0.00906 0.01195 1.85871 A7 1.97297 0.01732 0.02419 0.02400 0.04818 2.02116 A8 1.91358 -0.00384 -0.00687 -0.00142 -0.00818 1.90540 A9 1.92619 -0.00751 -0.00937 -0.01670 -0.02615 1.90004 A10 1.91208 -0.00764 -0.00888 -0.01856 -0.02747 1.88461 A11 1.91023 -0.00400 -0.00671 0.00126 -0.00539 1.90483 A12 1.82280 0.00449 0.00624 0.01004 0.01637 1.83917 A13 2.20853 0.00542 -0.00554 0.02273 0.01719 2.22572 A14 1.99935 -0.00287 0.01081 -0.02454 -0.01373 1.98562 A15 2.07530 -0.00255 -0.00528 0.00180 -0.00348 2.07182 A16 2.11412 -0.00045 -0.00360 0.00320 -0.00039 2.11373 A17 2.13435 0.00258 -0.00513 0.01938 0.01425 2.14860 A18 2.03471 -0.00213 0.00872 -0.02258 -0.01386 2.02085 A19 2.12184 0.00064 -0.00365 0.00810 0.00445 2.12629 A20 2.12978 0.00059 -0.00679 0.01311 0.00631 2.13609 A21 2.03156 -0.00123 0.01044 -0.02120 -0.01077 2.02080 A22 2.18428 -0.00130 -0.00903 0.00665 -0.00237 2.18191 A23 2.03077 -0.00198 0.01013 -0.02521 -0.01507 2.01570 A24 2.06804 0.00329 -0.00108 0.01853 0.01745 2.08549 D1 1.22610 0.00254 -0.00146 0.03671 0.03524 1.26133 D2 -2.91825 0.00191 -0.00141 0.02840 0.02711 -2.89114 D3 -0.91967 0.00092 -0.00263 0.03032 0.02778 -0.89189 D4 -2.94212 0.00056 0.00074 0.01585 0.01647 -2.92565 D5 -0.80328 -0.00006 0.00080 0.00753 0.00835 -0.79493 D6 1.19530 -0.00106 -0.00042 0.00945 0.00902 1.20432 D7 -0.93236 0.00129 -0.00103 0.02928 0.02814 -0.90422 D8 1.20648 0.00066 -0.00098 0.02097 0.02001 1.22650 D9 -3.07813 -0.00033 -0.00220 0.02289 0.02069 -3.05744 D10 -3.01314 0.00117 -0.00276 0.02184 0.01907 -2.99407 D11 0.14360 0.00114 -0.00482 0.02379 0.01899 0.16259 D12 1.16930 0.00005 -0.00831 0.02957 0.02112 1.19042 D13 -1.95714 0.00003 -0.01037 0.03152 0.02104 -1.93610 D14 -0.85690 0.00037 -0.00343 0.01885 0.01553 -0.84137 D15 2.29984 0.00035 -0.00549 0.02080 0.01545 2.31529 D16 -0.22235 0.00195 -0.01003 0.05563 0.04544 -0.17691 D17 2.91844 0.00168 -0.01073 0.04932 0.03846 2.95690 D18 -2.36203 0.00047 -0.01105 0.05441 0.04339 -2.31864 D19 0.77876 0.00021 -0.01175 0.04809 0.03641 0.81517 D20 1.93225 0.00145 -0.01038 0.05185 0.04155 1.97380 D21 -1.21014 0.00119 -0.01108 0.04553 0.03456 -1.17558 D22 -3.12937 -0.00049 -0.00252 -0.01148 -0.01402 3.13980 D23 0.01352 -0.00042 -0.00152 -0.01182 -0.01336 0.00017 D24 0.01305 -0.00022 -0.00183 -0.00491 -0.00672 0.00633 D25 -3.12724 -0.00015 -0.00083 -0.00525 -0.00606 -3.13330 D26 -3.10848 -0.00049 -0.00543 -0.00840 -0.01384 -3.12232 D27 0.01767 -0.00051 -0.00330 -0.01074 -0.01402 0.00365 D28 0.03137 -0.00032 -0.00500 -0.00376 -0.00878 0.02259 D29 -3.12567 -0.00034 -0.00288 -0.00610 -0.00896 -3.13462 Item Value Threshold Converged? Maximum Force 0.029992 0.000450 NO RMS Force 0.005882 0.000300 NO Maximum Displacement 0.292507 0.001800 NO RMS Displacement 0.077573 0.001200 NO Predicted change in Energy=-2.631684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052682 1.469570 -0.136199 2 6 0 0.742774 0.749603 0.969106 3 6 0 0.426750 1.170997 2.390718 4 6 0 -0.305485 2.197931 2.781158 5 6 0 -0.245214 3.790201 -1.103846 6 6 0 0.377353 2.914659 -0.337467 7 1 0 0.097623 0.936170 -1.072435 8 1 0 0.573198 -0.321928 0.890971 9 1 0 0.861295 0.531217 3.139695 10 1 0 -0.464551 2.401494 3.823356 11 1 0 0.113820 4.794814 -1.222568 12 1 0 1.267616 3.209983 0.188086 13 1 0 -1.142706 3.546759 -1.645553 14 1 0 -0.776953 2.875191 2.096297 15 1 0 -1.114363 1.410549 0.085374 16 1 0 1.808187 0.887958 0.783745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540390 0.000000 3 C 2.589268 1.516055 0.000000 4 C 3.017514 2.545590 1.320305 0.000000 5 C 2.521653 3.810313 4.418568 4.199072 0.000000 6 C 1.521092 2.555021 3.238177 3.271970 1.319659 7 H 1.087955 2.149166 3.486674 4.074888 2.874720 8 H 2.157839 1.087676 2.121205 3.270256 4.643134 9 H 3.528079 2.184765 1.076622 2.065880 5.463788 10 H 4.088544 3.511854 2.088299 1.073739 5.123859 11 H 3.502166 4.643571 5.126969 4.790557 1.073428 12 H 2.208481 2.634184 3.117067 3.197330 2.072292 13 H 2.789447 4.267969 4.939527 4.702770 1.076198 14 H 2.735759 2.845743 2.107098 1.072380 3.370594 15 H 1.086161 2.160276 2.783348 2.922585 2.798643 16 H 2.155784 1.090233 2.137952 3.189561 4.025229 6 7 8 9 10 6 C 0.000000 7 H 2.129048 0.000000 8 H 3.467407 2.379904 0.000000 9 H 4.243307 4.299910 2.422316 0.000000 10 H 4.276048 5.141204 4.134348 2.392321 0.000000 11 H 2.094716 3.861598 5.555099 6.145431 5.614610 12 H 1.075170 2.850969 3.667514 4.006605 4.107218 13 H 2.102670 2.946533 4.934067 6.000676 5.628542 14 H 2.693917 3.816484 3.673865 3.044134 1.817887 15 H 2.160176 1.741973 2.549182 3.742370 3.921318 16 H 2.722485 2.524631 1.732201 2.564053 4.085996 11 12 13 14 15 11 H 0.000000 12 H 2.415136 0.000000 13 H 1.820828 3.047180 0.000000 14 H 3.936153 2.816668 3.819191 0.000000 15 H 3.830456 2.987029 2.749601 2.510544 0.000000 16 H 4.707409 2.457403 4.656016 3.514945 3.049939 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469646 -0.853329 -0.453496 2 6 0 -0.916772 -1.098273 0.171523 3 6 0 -1.873584 0.077178 0.136196 4 6 0 -1.601526 1.325888 -0.195337 5 6 0 2.518639 0.541848 0.008935 6 6 0 1.354485 0.051316 0.390541 7 1 0 0.971637 -1.812014 -0.565636 8 1 0 -1.393796 -1.934812 -0.334136 9 1 0 -2.882656 -0.176240 0.413085 10 1 0 -2.364634 2.081199 -0.185930 11 1 0 3.110251 1.162852 0.654379 12 1 0 0.980654 0.278672 1.372656 13 1 0 2.933902 0.349466 -0.965102 14 1 0 -0.623880 1.654117 -0.489397 15 1 0 0.348859 -0.449483 -1.454528 16 1 0 -0.785661 -1.421525 1.204443 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3947624 2.1568708 1.7596393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4271101294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687248715 A.U. after 12 cycles Convg = 0.1726D-08 -V/T = 2.0020 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 -0.001520730 -0.000215214 -0.002048477 2 6 0.000604753 -0.001113871 -0.000712035 3 6 -0.001639441 0.003034261 0.000716625 4 6 0.001005302 -0.003634372 -0.002176940 5 6 0.000311895 -0.002325968 0.002377170 6 6 -0.002631901 0.002258242 -0.001394559 7 1 0.001124504 -0.000204671 0.001436151 8 1 -0.001691808 0.000896884 -0.000031115 9 1 0.001044001 0.000898868 0.000619535 10 1 0.000409020 -0.000648637 0.000128447 11 1 0.000723464 -0.000271695 0.000345070 12 1 0.000723706 0.000582494 -0.000349448 13 1 0.000596600 -0.000827435 0.000769903 14 1 0.000874502 -0.000470544 -0.001221236 15 1 0.001023663 0.001410387 0.000241806 16 1 -0.000957531 0.000631272 0.001299103 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634372 RMS 0.001346279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005933611 RMS 0.001388241 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 2 3 4 DE= -2.09D-03 DEPred=-2.63D-03 R= 7.93D-01 SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.4270D+00 5.0658D-01 Trust test= 7.93D-01 RLast= 1.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01874 0.02149 0.02150 0.02153 0.02153 Eigenvalues --- 0.02155 0.02156 0.02158 0.02198 0.05080 Eigenvalues --- 0.05374 0.06501 0.06589 0.10127 0.10551 Eigenvalues --- 0.13338 0.13626 0.15874 0.16000 0.16000 Eigenvalues --- 0.16004 0.16043 0.16085 0.21648 0.21999 Eigenvalues --- 0.22242 0.27519 0.33716 0.33800 0.36644 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37235 Eigenvalues --- 0.37245 0.37294 0.42841 0.46450 0.46460 Eigenvalues --- 0.47001 0.68167 RFO step: Lambda=-3.38806646D-04 EMin= 1.87404672D-02 Quartic linear search produced a step of -0.13914. Iteration 1 RMS(Cart)= 0.02347679 RMS(Int)= 0.00016721 Iteration 2 RMS(Cart)= 0.00022257 RMS(Int)= 0.00001400 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91092 -0.00098 -0.00217 0.00303 0.00086 2.91177 R2 2.87445 -0.00086 -0.00128 0.00138 0.00010 2.87454 R3 2.05594 -0.00098 0.00042 -0.00274 -0.00232 2.05361 R4 2.05255 -0.00103 0.00095 -0.00370 -0.00275 2.04980 R5 2.86493 -0.00239 -0.00248 0.00098 -0.00150 2.86343 R6 2.05541 -0.00062 0.00052 -0.00204 -0.00152 2.05389 R7 2.06024 -0.00108 0.00099 -0.00374 -0.00276 2.05749 R8 2.49501 -0.00593 -0.00615 -0.00030 -0.00645 2.48856 R9 2.03452 0.00032 -0.00104 0.00231 0.00127 2.03579 R10 2.02907 -0.00006 -0.00019 0.00017 -0.00001 2.02906 R11 2.02650 0.00010 0.00065 -0.00125 -0.00059 2.02591 R12 2.49379 -0.00507 -0.00528 -0.00059 -0.00587 2.48793 R13 2.02849 -0.00005 -0.00027 0.00032 0.00006 2.02854 R14 2.03372 -0.00070 0.00000 -0.00166 -0.00166 2.03206 R15 2.03178 0.00059 -0.00070 0.00252 0.00182 2.03360 A1 1.97468 -0.00014 -0.00111 0.00114 0.00001 1.97469 A2 1.89335 -0.00072 -0.00092 -0.00108 -0.00201 1.89134 A3 1.91026 0.00031 0.00162 -0.00405 -0.00245 1.90781 A4 1.88900 0.00097 0.00314 0.00263 0.00578 1.89477 A5 1.93367 -0.00101 -0.00108 -0.00808 -0.00918 1.92449 A6 1.85871 0.00066 -0.00166 0.01029 0.00864 1.86735 A7 2.02116 -0.00252 -0.00670 0.00172 -0.00503 2.01613 A8 1.90540 0.00030 0.00114 -0.00104 0.00007 1.90548 A9 1.90004 0.00108 0.00364 -0.00315 0.00046 1.90050 A10 1.88461 0.00107 0.00382 -0.00257 0.00126 1.88587 A11 1.90483 -0.00012 0.00075 -0.00744 -0.00674 1.89810 A12 1.83917 0.00046 -0.00228 0.01382 0.01157 1.85074 A13 2.22572 -0.00398 -0.00239 -0.00927 -0.01166 2.21405 A14 1.98562 0.00253 0.00191 0.00716 0.00906 1.99468 A15 2.07182 0.00145 0.00048 0.00214 0.00262 2.07445 A16 2.11373 -0.00003 0.00005 -0.00052 -0.00048 2.11325 A17 2.14860 -0.00152 -0.00198 -0.00477 -0.00677 2.14184 A18 2.02085 0.00154 0.00193 0.00530 0.00721 2.02806 A19 2.12629 -0.00038 -0.00062 -0.00104 -0.00166 2.12463 A20 2.13609 -0.00090 -0.00088 -0.00390 -0.00478 2.13131 A21 2.02080 0.00128 0.00150 0.00495 0.00644 2.02724 A22 2.18191 -0.00146 0.00033 -0.00573 -0.00540 2.17650 A23 2.01570 0.00135 0.00210 0.00327 0.00537 2.02106 A24 2.08549 0.00011 -0.00243 0.00250 0.00007 2.08556 D1 1.26133 -0.00105 -0.00490 -0.00885 -0.01373 1.24760 D2 -2.89114 -0.00120 -0.00377 -0.01182 -0.01559 -2.90673 D3 -0.89189 0.00008 -0.00387 0.00232 -0.00156 -0.89345 D4 -2.92565 -0.00041 -0.00229 -0.00556 -0.00783 -2.93348 D5 -0.79493 -0.00057 -0.00116 -0.00854 -0.00970 -0.80463 D6 1.20432 0.00072 -0.00126 0.00561 0.00434 1.20866 D7 -0.90422 0.00014 -0.00392 0.00391 0.00001 -0.90421 D8 1.22650 -0.00001 -0.00278 0.00093 -0.00186 1.22464 D9 -3.05744 0.00127 -0.00288 0.01507 0.01218 -3.04526 D10 -2.99407 0.00055 -0.00265 0.02546 0.02280 -2.97127 D11 0.16259 0.00047 -0.00264 0.02262 0.01997 0.18256 D12 1.19042 0.00088 -0.00294 0.02429 0.02135 1.21177 D13 -1.93610 0.00080 -0.00293 0.02145 0.01852 -1.91759 D14 -0.84137 0.00007 -0.00216 0.01483 0.01268 -0.82869 D15 2.31529 -0.00001 -0.00215 0.01199 0.00985 2.32514 D16 -0.17691 0.00051 -0.00632 0.02849 0.02218 -0.15473 D17 2.95690 0.00065 -0.00535 0.03251 0.02717 2.98407 D18 -2.31864 0.00104 -0.00604 0.03066 0.02460 -2.29404 D19 0.81517 0.00118 -0.00507 0.03468 0.02959 0.84476 D20 1.97380 0.00001 -0.00578 0.01957 0.01380 1.98759 D21 -1.17558 0.00015 -0.00481 0.02359 0.01879 -1.15679 D22 3.13980 0.00004 0.00195 -0.00060 0.00134 3.14114 D23 0.00017 -0.00029 0.00186 -0.01236 -0.01051 -0.01034 D24 0.00633 -0.00011 0.00094 -0.00481 -0.00387 0.00246 D25 -3.13330 -0.00044 0.00084 -0.01657 -0.01572 3.13416 D26 -3.12232 0.00013 0.00193 0.00364 0.00557 -3.11675 D27 0.00365 0.00022 0.00195 0.00659 0.00854 0.01219 D28 0.02259 -0.00002 0.00122 -0.00143 -0.00021 0.02239 D29 -3.13462 0.00007 0.00125 0.00152 0.00276 -3.13186 Item Value Threshold Converged? Maximum Force 0.005934 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 0.090209 0.001800 NO RMS Displacement 0.023455 0.001200 NO Predicted change in Energy=-2.439846D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047808 1.466487 -0.137694 2 6 0 0.742465 0.740604 0.968091 3 6 0 0.429419 1.174082 2.385876 4 6 0 -0.311850 2.198709 2.753114 5 6 0 -0.250894 3.791264 -1.076722 6 6 0 0.384679 2.911999 -0.330897 7 1 0 0.102067 0.932678 -1.072337 8 1 0 0.559648 -0.328256 0.894561 9 1 0 0.874371 0.554964 3.146972 10 1 0 -0.473607 2.422175 3.790804 11 1 0 0.109861 4.795061 -1.197381 12 1 0 1.284039 3.204396 0.182638 13 1 0 -1.157445 3.547198 -1.601038 14 1 0 -0.778167 2.858616 2.048560 15 1 0 -1.107609 1.418425 0.088364 16 1 0 1.807493 0.876766 0.787526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540843 0.000000 3 C 2.584889 1.515261 0.000000 4 C 2.993767 2.534553 1.316892 0.000000 5 C 2.515473 3.804543 4.393410 4.148203 0.000000 6 C 1.521144 2.555452 3.225400 3.241151 1.316555 7 H 1.086725 2.147172 3.482050 4.050708 2.880297 8 H 2.157696 1.086872 2.120849 3.255653 4.638252 9 H 3.531334 2.190750 1.077291 2.064979 5.438699 10 H 4.065433 3.503458 2.084950 1.073733 5.061305 11 H 3.496742 4.639836 5.104247 4.746083 1.073458 12 H 2.212862 2.642065 3.115575 3.188357 2.070367 13 H 2.775253 4.252887 4.903600 4.635956 1.075318 14 H 2.692798 2.822359 2.099929 1.072066 3.303821 15 H 1.084708 2.157807 2.775017 2.888419 2.778804 16 H 2.155445 1.088774 2.131246 3.178473 4.025752 6 7 8 9 10 6 C 0.000000 7 H 2.132443 0.000000 8 H 3.468661 2.380761 0.000000 9 H 4.229773 4.306006 2.439772 0.000000 10 H 4.238513 5.118607 4.125616 2.391242 0.000000 11 H 2.090991 3.864414 5.552198 6.118521 5.554549 12 H 1.076133 2.851792 3.675759 3.996823 4.089016 13 H 2.096398 2.949849 4.918898 5.968696 5.550249 14 H 2.648939 3.771478 3.643846 3.040427 1.821716 15 H 2.152549 1.745421 2.545700 3.745516 3.888127 16 H 2.723498 2.524023 1.738002 2.557589 4.075707 11 12 13 14 15 11 H 0.000000 12 H 2.411091 0.000000 13 H 1.823778 3.043001 0.000000 14 H 3.882596 2.802486 3.733304 0.000000 15 H 3.812748 2.986396 2.718131 2.454598 0.000000 16 H 4.709017 2.461251 4.650516 3.493362 3.046316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461672 -0.859993 -0.452184 2 6 0 -0.929885 -1.097066 0.165523 3 6 0 -1.866930 0.093435 0.139630 4 6 0 -1.564634 1.329334 -0.200039 5 6 0 2.501990 0.537533 0.007845 6 6 0 1.347684 0.038386 0.397390 7 1 0 0.953640 -1.822124 -0.567260 8 1 0 -1.415517 -1.919279 -0.353533 9 1 0 -2.878486 -0.132402 0.433410 10 1 0 -2.306450 2.105473 -0.185239 11 1 0 3.100125 1.149364 0.656081 12 1 0 0.983626 0.254904 1.386654 13 1 0 2.901374 0.355634 -0.973844 14 1 0 -0.577179 1.623965 -0.495760 15 1 0 0.346271 -0.442056 -1.446469 16 1 0 -0.806784 -1.423251 1.196968 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3773130 2.1862752 1.7792388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9950661732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687571423 A.U. after 10 cycles Convg = 0.9808D-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 -0.000275031 0.000414003 0.000113017 2 6 0.000197647 -0.000165270 0.000148794 3 6 0.000094184 0.000381882 -0.000158719 4 6 -0.000341566 -0.000390455 -0.000081654 5 6 -0.000370320 0.000125268 0.000314895 6 6 0.000002530 -0.000315420 0.000444183 7 1 0.000744055 -0.000036321 0.000588053 8 1 -0.000826878 0.000385297 -0.000321527 9 1 0.000558507 0.000572652 -0.000257960 10 1 0.000016260 -0.000142741 -0.000049719 11 1 0.000000604 -0.000087637 0.000237052 12 1 0.000318783 -0.000163363 -0.000738929 13 1 0.000038943 -0.000215462 0.000104450 14 1 -0.000043169 -0.000236816 -0.000271665 15 1 -0.000034902 0.000280405 -0.000398271 16 1 -0.000079648 -0.000406021 0.000328000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826878 RMS 0.000334311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001027423 RMS 0.000364981 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.23D-04 DEPred=-2.44D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 8.63D-02 DXNew= 1.4270D+00 2.5881D-01 Trust test= 1.32D+00 RLast= 8.63D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01027 0.02146 0.02150 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.02163 0.02286 0.05139 Eigenvalues --- 0.05486 0.06594 0.06712 0.10113 0.10510 Eigenvalues --- 0.13265 0.13441 0.15665 0.15969 0.16000 Eigenvalues --- 0.16011 0.16047 0.16099 0.21568 0.21957 Eigenvalues --- 0.23268 0.26849 0.33709 0.34175 0.36996 Eigenvalues --- 0.37175 0.37230 0.37230 0.37230 0.37237 Eigenvalues --- 0.37276 0.37638 0.41865 0.46446 0.46474 Eigenvalues --- 0.46879 0.68658 RFO step: Lambda=-2.47246184D-04 EMin= 1.02667260D-02 Quartic linear search produced a step of 0.57163. Iteration 1 RMS(Cart)= 0.03974463 RMS(Int)= 0.00067792 Iteration 2 RMS(Cart)= 0.00092857 RMS(Int)= 0.00001329 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91177 -0.00069 0.00049 0.00168 0.00217 2.91394 R2 2.87454 -0.00067 0.00006 0.00082 0.00088 2.87542 R3 2.05361 -0.00039 -0.00133 -0.00145 -0.00277 2.05084 R4 2.04980 -0.00006 -0.00157 -0.00036 -0.00193 2.04787 R5 2.86343 -0.00077 -0.00086 0.00141 0.00055 2.86398 R6 2.05389 -0.00022 -0.00087 -0.00085 -0.00172 2.05217 R7 2.05749 -0.00018 -0.00158 -0.00084 -0.00242 2.05507 R8 2.48856 -0.00050 -0.00369 0.00186 -0.00183 2.48673 R9 2.03579 -0.00028 0.00072 -0.00125 -0.00053 2.03526 R10 2.02906 -0.00008 -0.00001 -0.00016 -0.00016 2.02890 R11 2.02591 0.00005 -0.00034 -0.00016 -0.00050 2.02541 R12 2.48793 -0.00033 -0.00335 0.00177 -0.00159 2.48634 R13 2.02854 -0.00011 0.00003 -0.00024 -0.00021 2.02834 R14 2.03206 -0.00003 -0.00095 0.00011 -0.00084 2.03122 R15 2.03360 -0.00013 0.00104 -0.00081 0.00023 2.03382 A1 1.97469 -0.00011 0.00001 -0.00192 -0.00194 1.97275 A2 1.89134 -0.00025 -0.00115 -0.00217 -0.00333 1.88801 A3 1.90781 0.00021 -0.00140 0.00176 0.00032 1.90813 A4 1.89477 0.00024 0.00330 0.00027 0.00357 1.89835 A5 1.92449 -0.00023 -0.00525 -0.00132 -0.00658 1.91791 A6 1.86735 0.00016 0.00494 0.00369 0.00864 1.87599 A7 2.01613 -0.00103 -0.00288 -0.00408 -0.00699 2.00914 A8 1.90548 -0.00002 0.00004 -0.00241 -0.00238 1.90310 A9 1.90050 0.00040 0.00026 0.00094 0.00115 1.90165 A10 1.88587 0.00055 0.00072 0.00235 0.00306 1.88892 A11 1.89810 0.00016 -0.00385 0.00044 -0.00344 1.89466 A12 1.85074 0.00002 0.00661 0.00343 0.01005 1.86079 A13 2.21405 -0.00067 -0.00667 -0.00057 -0.00724 2.20681 A14 1.99468 0.00025 0.00518 -0.00173 0.00345 1.99813 A15 2.07445 0.00042 0.00150 0.00229 0.00378 2.07823 A16 2.11325 0.00007 -0.00028 0.00091 0.00061 2.11385 A17 2.14184 -0.00035 -0.00387 -0.00101 -0.00491 2.13693 A18 2.02806 0.00029 0.00412 0.00025 0.00434 2.03240 A19 2.12463 -0.00005 -0.00095 0.00039 -0.00058 2.12405 A20 2.13131 -0.00022 -0.00273 -0.00085 -0.00360 2.12772 A21 2.02724 0.00027 0.00368 0.00049 0.00416 2.03140 A22 2.17650 -0.00049 -0.00309 -0.00235 -0.00544 2.17106 A23 2.02106 0.00034 0.00307 0.00026 0.00333 2.02439 A24 2.08556 0.00015 0.00004 0.00210 0.00214 2.08769 D1 1.24760 -0.00021 -0.00785 -0.00232 -0.01017 1.23743 D2 -2.90673 -0.00023 -0.00891 -0.00400 -0.01291 -2.91965 D3 -0.89345 0.00000 -0.00089 -0.00072 -0.00161 -0.89506 D4 -2.93348 -0.00016 -0.00448 -0.00471 -0.00919 -2.94267 D5 -0.80463 -0.00018 -0.00554 -0.00639 -0.01193 -0.81656 D6 1.20866 0.00005 0.00248 -0.00311 -0.00063 1.20802 D7 -0.90421 0.00001 0.00000 -0.00057 -0.00057 -0.90478 D8 1.22464 -0.00001 -0.00106 -0.00225 -0.00331 1.22133 D9 -3.04526 0.00022 0.00696 0.00103 0.00799 -3.03727 D10 -2.97127 0.00040 0.01303 0.03353 0.04655 -2.92472 D11 0.18256 0.00037 0.01141 0.03250 0.04390 0.22646 D12 1.21177 0.00062 0.01220 0.03732 0.04952 1.26129 D13 -1.91759 0.00059 0.01059 0.03628 0.04686 -1.87072 D14 -0.82869 0.00042 0.00725 0.03346 0.04074 -0.78795 D15 2.32514 0.00040 0.00563 0.03243 0.03808 2.36322 D16 -0.15473 0.00048 0.01268 0.04168 0.05434 -0.10039 D17 2.98407 0.00045 0.01553 0.03803 0.05354 3.03761 D18 -2.29404 0.00079 0.01406 0.04584 0.05990 -2.23414 D19 0.84476 0.00076 0.01692 0.04218 0.05910 0.90386 D20 1.98759 0.00041 0.00789 0.04036 0.04827 2.03586 D21 -1.15679 0.00038 0.01074 0.03670 0.04746 -1.10933 D22 3.14114 -0.00008 0.00077 -0.00630 -0.00554 3.13561 D23 -0.01034 0.00013 -0.00601 0.01198 0.00598 -0.00436 D24 0.00246 -0.00004 -0.00221 -0.00249 -0.00470 -0.00224 D25 3.13416 0.00017 -0.00899 0.01580 0.00681 3.14097 D26 -3.11675 -0.00015 0.00318 -0.01200 -0.00881 -3.12556 D27 0.01219 -0.00013 0.00488 -0.01094 -0.00606 0.00612 D28 0.02239 -0.00001 -0.00012 -0.00034 -0.00046 0.02193 D29 -3.13186 0.00001 0.00158 0.00072 0.00229 -3.12957 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.139849 0.001800 NO RMS Displacement 0.039692 0.001200 NO Predicted change in Energy=-1.837401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040996 1.462420 -0.140198 2 6 0 0.743709 0.731967 0.968137 3 6 0 0.438506 1.189165 2.380483 4 6 0 -0.333174 2.197490 2.726088 5 6 0 -0.250680 3.796462 -1.043747 6 6 0 0.406866 2.903412 -0.335792 7 1 0 0.104521 0.922276 -1.070172 8 1 0 0.539285 -0.332658 0.904098 9 1 0 0.914579 0.606397 3.150997 10 1 0 -0.494967 2.443878 3.758479 11 1 0 0.113018 4.798999 -1.165077 12 1 0 1.331209 3.178933 0.141698 13 1 0 -1.182320 3.564432 -1.527032 14 1 0 -0.832417 2.812992 2.004513 15 1 0 -1.099335 1.433464 0.091014 16 1 0 1.808859 0.855538 0.786948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541989 0.000000 3 C 2.580392 1.515552 0.000000 4 C 2.973431 2.529392 1.315923 0.000000 5 C 2.511597 3.798370 4.358707 4.095750 0.000000 6 C 1.521609 2.555164 3.212131 3.228171 1.315715 7 H 1.085257 2.144641 3.477038 4.028565 2.896172 8 H 2.156290 1.085964 2.122690 3.237666 4.633333 9 H 3.532402 2.193135 1.077013 2.066159 5.397242 10 H 4.045866 3.500138 2.084359 1.073646 4.995051 11 H 3.493831 4.635636 5.070289 4.701925 1.073349 12 H 2.215587 2.648735 3.125420 3.226836 2.070989 13 H 2.764848 4.237725 4.851561 4.547374 1.074875 14 H 2.655217 2.808721 2.096047 1.071800 3.255383 15 H 1.083687 2.158298 2.768809 2.848570 2.755296 16 H 2.156356 1.087495 2.128034 3.185814 4.030159 6 7 8 9 10 6 C 0.000000 7 H 2.134391 0.000000 8 H 3.467997 2.379416 0.000000 9 H 4.206155 4.309784 2.463985 0.000000 10 H 4.217526 5.098091 4.114161 2.394199 0.000000 11 H 2.089811 3.877894 5.549512 6.070330 5.491598 12 H 1.076252 2.840051 3.679628 3.980879 4.117807 13 H 2.093207 2.974167 4.905266 5.918692 5.446534 14 H 2.649722 3.729122 3.603830 3.038994 1.823874 15 H 2.147452 1.748981 2.542708 3.755447 3.851818 16 H 2.723952 2.521531 1.742800 2.539791 4.081720 11 12 13 14 15 11 H 0.000000 12 H 2.411693 0.000000 13 H 1.825669 3.041562 0.000000 14 H 3.858027 2.878415 3.627521 0.000000 15 H 3.791357 2.992787 2.676936 2.373989 0.000000 16 H 4.715630 2.458183 4.651856 3.505772 3.045638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453474 -0.862685 -0.461525 2 6 0 -0.942190 -1.098527 0.150220 3 6 0 -1.854438 0.111703 0.156970 4 6 0 -1.532045 1.335578 -0.203370 5 6 0 2.480472 0.542769 0.011860 6 6 0 1.346034 0.008421 0.410143 7 1 0 0.931512 -1.827634 -0.596187 8 1 0 -1.438531 -1.894985 -0.396239 9 1 0 -2.858213 -0.087815 0.492505 10 1 0 -2.251664 2.131644 -0.169528 11 1 0 3.084126 1.139553 0.668768 12 1 0 1.004881 0.173862 1.417397 13 1 0 2.850448 0.410522 -0.988632 14 1 0 -0.549651 1.594336 -0.544987 15 1 0 0.344225 -0.413783 -1.441795 16 1 0 -0.824974 -1.449258 1.172909 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3111341 2.2164158 1.7999179 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3832654453 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687812298 A.U. after 10 cycles Convg = 0.8733D-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 0.001779095 0.001164334 0.001665758 2 6 -0.001487939 0.001664708 0.000741848 3 6 0.000690760 -0.000428266 -0.000881808 4 6 -0.001480309 -0.000558569 0.000619247 5 6 -0.000502072 0.001011343 0.000614781 6 6 0.000178961 -0.001520637 0.000502196 7 1 0.000230663 -0.000175380 -0.000475619 8 1 -0.000021692 -0.000360030 -0.000128816 9 1 0.000532923 0.000447975 -0.000181790 10 1 0.000078361 0.000250229 -0.000121324 11 1 -0.000057314 -0.000080898 -0.000325007 12 1 0.000147797 -0.000362454 -0.000736970 13 1 -0.000210476 0.000170502 -0.000299094 14 1 0.000246898 0.000587041 0.000404167 15 1 -0.000640070 -0.000741662 -0.001084567 16 1 0.000514412 -0.001068237 -0.000313001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001779095 RMS 0.000758931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001533103 RMS 0.000471572 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 Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.41D-04 DEPred=-1.84D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.4270D+00 5.2581D-01 Trust test= 1.31D+00 RLast= 1.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00378 0.02148 0.02152 0.02153 0.02155 Eigenvalues --- 0.02156 0.02166 0.02235 0.02674 0.05192 Eigenvalues --- 0.05520 0.06614 0.07773 0.10110 0.10450 Eigenvalues --- 0.13284 0.13456 0.15833 0.15995 0.16002 Eigenvalues --- 0.16025 0.16081 0.16368 0.21719 0.22005 Eigenvalues --- 0.24202 0.30327 0.33729 0.34304 0.37076 Eigenvalues --- 0.37226 0.37230 0.37230 0.37237 0.37249 Eigenvalues --- 0.37390 0.40943 0.42844 0.46440 0.46633 Eigenvalues --- 0.47052 0.68256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.49325864D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57471 -0.57471 Iteration 1 RMS(Cart)= 0.05449767 RMS(Int)= 0.00145283 Iteration 2 RMS(Cart)= 0.00189556 RMS(Int)= 0.00006213 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00006212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006212 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91394 -0.00063 0.00124 0.00214 0.00338 2.91732 R2 2.87542 -0.00084 0.00051 0.00003 0.00053 2.87596 R3 2.05084 0.00053 -0.00159 -0.00031 -0.00190 2.04894 R4 2.04787 0.00041 -0.00111 -0.00119 -0.00230 2.04558 R5 2.86398 -0.00007 0.00032 0.00149 0.00181 2.86579 R6 2.05217 0.00036 -0.00099 -0.00021 -0.00120 2.05097 R7 2.05507 0.00043 -0.00139 -0.00132 -0.00270 2.05236 R8 2.48673 0.00113 -0.00105 0.00022 -0.00083 2.48590 R9 2.03526 -0.00014 -0.00030 0.00039 0.00008 2.03534 R10 2.02890 -0.00007 -0.00009 -0.00017 -0.00026 2.02864 R11 2.02541 -0.00005 -0.00029 -0.00068 -0.00096 2.02444 R12 2.48634 0.00114 -0.00091 0.00068 -0.00023 2.48612 R13 2.02834 -0.00006 -0.00012 -0.00003 -0.00015 2.02818 R14 2.03122 0.00028 -0.00048 -0.00004 -0.00052 2.03069 R15 2.03382 -0.00029 0.00013 -0.00003 0.00010 2.03392 A1 1.97275 0.00010 -0.00111 -0.00050 -0.00163 1.97113 A2 1.88801 0.00014 -0.00191 -0.00124 -0.00315 1.88486 A3 1.90813 0.00008 0.00019 0.00157 0.00174 1.90987 A4 1.89835 -0.00023 0.00205 0.00074 0.00279 1.90114 A5 1.91791 0.00024 -0.00378 -0.00167 -0.00546 1.91245 A6 1.87599 -0.00036 0.00497 0.00120 0.00618 1.88217 A7 2.00914 0.00118 -0.00402 0.00459 0.00056 2.00969 A8 1.90310 -0.00028 -0.00137 -0.00256 -0.00393 1.89917 A9 1.90165 -0.00030 0.00066 -0.00106 -0.00042 1.90124 A10 1.88892 -0.00034 0.00176 -0.00068 0.00107 1.89000 A11 1.89466 -0.00015 -0.00198 -0.00323 -0.00522 1.88944 A12 1.86079 -0.00021 0.00577 0.00291 0.00869 1.86948 A13 2.20681 0.00153 -0.00416 0.00126 -0.00290 2.20391 A14 1.99813 -0.00086 0.00198 -0.00103 0.00095 1.99909 A15 2.07823 -0.00067 0.00217 -0.00022 0.00195 2.08018 A16 2.11385 -0.00011 0.00035 -0.00070 -0.00065 2.11321 A17 2.13693 0.00058 -0.00282 0.00110 -0.00201 2.13491 A18 2.03240 -0.00047 0.00249 -0.00032 0.00188 2.03428 A19 2.12405 0.00010 -0.00033 0.00042 0.00003 2.12408 A20 2.12772 0.00023 -0.00207 -0.00063 -0.00275 2.12497 A21 2.03140 -0.00033 0.00239 0.00033 0.00267 2.03407 A22 2.17106 0.00049 -0.00313 -0.00143 -0.00456 2.16650 A23 2.02439 -0.00033 0.00191 -0.00040 0.00151 2.02590 A24 2.08769 -0.00016 0.00123 0.00181 0.00303 2.09073 D1 1.23743 0.00014 -0.00585 -0.01279 -0.01864 1.21879 D2 -2.91965 0.00031 -0.00742 -0.01244 -0.01986 -2.93951 D3 -0.89506 -0.00026 -0.00093 -0.01096 -0.01189 -0.90695 D4 -2.94267 0.00002 -0.00528 -0.01303 -0.01831 -2.96098 D5 -0.81656 0.00019 -0.00686 -0.01268 -0.01953 -0.83609 D6 1.20802 -0.00038 -0.00036 -0.01120 -0.01156 1.19646 D7 -0.90478 -0.00029 -0.00033 -0.01144 -0.01177 -0.91655 D8 1.22133 -0.00012 -0.00190 -0.01109 -0.01299 1.20834 D9 -3.03727 -0.00069 0.00459 -0.00961 -0.00502 -3.04229 D10 -2.92472 0.00031 0.02675 0.05612 0.08286 -2.84185 D11 0.22646 0.00041 0.02523 0.05999 0.08520 0.31166 D12 1.26129 0.00023 0.02846 0.05750 0.08595 1.34724 D13 -1.87072 0.00032 0.02693 0.06136 0.08829 -1.78243 D14 -0.78795 0.00066 0.02341 0.05657 0.07999 -0.70796 D15 2.36322 0.00075 0.02189 0.06044 0.08234 2.44556 D16 -0.10039 0.00025 0.03123 0.05409 0.08531 -0.01508 D17 3.03761 0.00028 0.03077 0.05967 0.09043 3.12804 D18 -2.23414 0.00006 0.03443 0.05479 0.08922 -2.14492 D19 0.90386 0.00009 0.03397 0.06038 0.09434 0.99821 D20 2.03586 0.00056 0.02774 0.05341 0.08116 2.11702 D21 -1.10933 0.00060 0.02728 0.05900 0.08628 -1.02304 D22 3.13561 0.00021 -0.00318 0.01380 0.01061 -3.13697 D23 -0.00436 -0.00045 0.00343 -0.03838 -0.03494 -0.03930 D24 -0.00224 0.00017 -0.00270 0.00798 0.00528 0.00303 D25 3.14097 -0.00048 0.00391 -0.04419 -0.04027 3.10070 D26 -3.12556 0.00027 -0.00507 0.02060 0.01554 -3.11003 D27 0.00612 0.00018 -0.00349 0.01659 0.01310 0.01922 D28 0.02193 -0.00003 -0.00026 -0.00261 -0.00288 0.01906 D29 -3.12957 -0.00013 0.00132 -0.00663 -0.00531 -3.13488 Item Value Threshold Converged? Maximum Force 0.001533 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.204358 0.001800 NO RMS Displacement 0.054398 0.001200 NO Predicted change in Energy=-2.023340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028260 1.455344 -0.151869 2 6 0 0.739946 0.724626 0.970255 3 6 0 0.443828 1.210515 2.375966 4 6 0 -0.376406 2.184513 2.706182 5 6 0 -0.253648 3.806954 -0.996204 6 6 0 0.435614 2.891150 -0.350439 7 1 0 0.123419 0.905991 -1.074260 8 1 0 0.508801 -0.334625 0.920269 9 1 0 0.974982 0.685371 3.151950 10 1 0 -0.520696 2.463401 3.732741 11 1 0 0.124035 4.801542 -1.137824 12 1 0 1.396575 3.139699 0.065739 13 1 0 -1.218619 3.594998 -1.418891 14 1 0 -0.901671 2.763984 1.974081 15 1 0 -1.087571 1.443923 0.070562 16 1 0 1.806334 0.827783 0.792179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543779 0.000000 3 C 2.583168 1.516508 0.000000 4 C 2.970075 2.528034 1.315484 0.000000 5 C 2.508739 3.788792 4.312714 4.044138 0.000000 6 C 1.521890 2.555520 3.202794 3.240625 1.315596 7 H 1.084251 2.143138 3.478427 4.021963 2.926408 8 H 2.154508 1.085329 2.123849 3.212341 4.626757 9 H 3.537593 2.194669 1.077057 2.066975 5.334885 10 H 4.043373 3.499126 2.083475 1.073509 4.923350 11 H 3.491753 4.630830 5.034328 4.677143 1.073268 12 H 2.216881 2.661182 3.156997 3.320811 2.072725 13 H 2.756885 4.216993 4.780212 4.440159 1.074597 14 H 2.644815 2.803847 2.094074 1.071290 3.214081 15 H 1.082473 2.160245 2.777508 2.828554 2.723479 16 H 2.156570 1.086064 2.123979 3.204447 4.039468 6 7 8 9 10 6 C 0.000000 7 H 2.135940 0.000000 8 H 3.467806 2.380293 0.000000 9 H 4.174100 4.316790 2.497622 0.000000 10 H 4.215431 5.093885 4.098635 2.394945 0.000000 11 H 2.089654 3.896070 5.546530 6.005758 5.441046 12 H 1.076303 2.812468 3.686366 3.965623 4.192876 13 H 2.091286 3.024995 4.888515 5.845544 5.320425 14 H 2.684752 3.714206 3.563893 3.038064 1.824384 15 H 2.142849 1.751139 2.536462 3.784769 3.843466 16 H 2.727991 2.514342 1.746765 2.505981 4.091114 11 12 13 14 15 11 H 0.000000 12 H 2.414466 0.000000 13 H 1.826873 3.041490 0.000000 14 H 3.858453 3.010791 3.507605 0.000000 15 H 3.768526 3.007767 2.619688 2.323898 0.000000 16 H 4.727135 2.457758 4.657966 3.532571 3.045496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452345 -0.869931 -0.473835 2 6 0 -0.950973 -1.100278 0.126906 3 6 0 -1.837878 0.128593 0.182356 4 6 0 -1.513672 1.340886 -0.212277 5 6 0 2.449233 0.567443 0.016236 6 6 0 1.351720 -0.032557 0.423983 7 1 0 0.913693 -1.838879 -0.628430 8 1 0 -1.460169 -1.861819 -0.455085 9 1 0 -2.819016 -0.045935 0.590961 10 1 0 -2.208910 2.154752 -0.130500 11 1 0 3.070518 1.125671 0.690246 12 1 0 1.050404 0.046271 1.454237 13 1 0 2.776120 0.514702 -1.006076 14 1 0 -0.540448 1.578643 -0.591708 15 1 0 0.356308 -0.390481 -1.439574 16 1 0 -0.843153 -1.487861 1.135712 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1942198 2.2457899 1.8180500 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5464211676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688046741 A.U. after 11 cycles Convg = 0.3621D-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 0.003239342 0.002224986 0.003905295 2 6 -0.002655710 0.003332618 0.001152663 3 6 0.000598225 -0.000758743 -0.001758768 4 6 0.001459297 0.001738098 0.000841270 5 6 0.000688841 0.000769326 -0.000438744 6 6 -0.000403869 -0.002419881 0.000444501 7 1 0.000012238 -0.000292595 -0.001222845 8 1 0.000782462 -0.001062739 0.000057268 9 1 -0.000484720 -0.000368678 -0.000200340 10 1 -0.000728164 -0.000129801 -0.000034923 11 1 -0.000555085 0.000215361 0.000184595 12 1 0.000107196 -0.000405553 -0.000895038 13 1 -0.000565657 0.000554438 -0.000121707 14 1 -0.001271391 -0.000160456 0.000595125 15 1 -0.001416953 -0.001544114 -0.001551695 16 1 0.001193946 -0.001692266 -0.000956656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003905295 RMS 0.001352754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002440552 RMS 0.000775537 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 4 5 6 7 DE= -2.34D-04 DEPred=-2.02D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 3.08D-01 DXNew= 1.4270D+00 9.2295D-01 Trust test= 1.16D+00 RLast= 3.08D-01 DXMaxT set to 9.23D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.02150 0.02154 0.02155 0.02155 Eigenvalues --- 0.02165 0.02187 0.02350 0.03707 0.05211 Eigenvalues --- 0.05577 0.06624 0.08230 0.10103 0.10455 Eigenvalues --- 0.13293 0.13629 0.15851 0.16001 0.16004 Eigenvalues --- 0.16024 0.16084 0.16590 0.21716 0.22119 Eigenvalues --- 0.24556 0.31402 0.33730 0.34282 0.37068 Eigenvalues --- 0.37229 0.37230 0.37231 0.37241 0.37255 Eigenvalues --- 0.37417 0.42396 0.44156 0.46436 0.46670 Eigenvalues --- 0.47434 0.73884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.39786895D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96620 0.62381 -0.59001 Iteration 1 RMS(Cart)= 0.04619428 RMS(Int)= 0.00100245 Iteration 2 RMS(Cart)= 0.00140791 RMS(Int)= 0.00000958 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000957 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91732 -0.00120 0.00116 -0.00054 0.00062 2.91794 R2 2.87596 -0.00133 0.00050 -0.00197 -0.00146 2.87449 R3 2.04894 0.00119 -0.00157 0.00121 -0.00036 2.04858 R4 2.04558 0.00108 -0.00106 0.00010 -0.00096 2.04462 R5 2.86579 -0.00033 0.00026 -0.00055 -0.00029 2.86550 R6 2.05097 0.00087 -0.00097 0.00086 -0.00012 2.05086 R7 2.05236 0.00117 -0.00134 0.00021 -0.00113 2.05123 R8 2.48590 0.00176 -0.00105 0.00027 -0.00079 2.48512 R9 2.03534 -0.00020 -0.00031 0.00071 0.00040 2.03574 R10 2.02864 0.00003 -0.00009 0.00003 -0.00006 2.02858 R11 2.02444 0.00013 -0.00026 -0.00020 -0.00046 2.02398 R12 2.48612 0.00148 -0.00093 0.00045 -0.00047 2.48564 R13 2.02818 -0.00002 -0.00012 0.00006 -0.00005 2.02813 R14 2.03069 0.00045 -0.00048 0.00016 -0.00032 2.03037 R15 2.03392 -0.00034 0.00013 0.00026 0.00039 2.03430 A1 1.97113 0.00017 -0.00109 0.00116 0.00006 1.97118 A2 1.88486 0.00038 -0.00186 -0.00008 -0.00193 1.88293 A3 1.90987 0.00001 0.00013 0.00155 0.00165 1.91152 A4 1.90114 -0.00052 0.00201 -0.00110 0.00092 1.90206 A5 1.91245 0.00063 -0.00370 0.00152 -0.00219 1.91026 A6 1.88217 -0.00072 0.00489 -0.00331 0.00159 1.88376 A7 2.00969 0.00114 -0.00414 0.00563 0.00147 2.01116 A8 1.89917 0.00002 -0.00127 -0.00047 -0.00174 1.89743 A9 1.90124 -0.00034 0.00069 -0.00073 -0.00006 1.90117 A10 1.89000 -0.00046 0.00177 -0.00164 0.00011 1.89011 A11 1.88944 0.00021 -0.00185 -0.00068 -0.00255 1.88689 A12 1.86948 -0.00070 0.00563 -0.00269 0.00295 1.87243 A13 2.20391 0.00244 -0.00417 0.00305 -0.00112 2.20279 A14 1.99909 -0.00136 0.00200 -0.00130 0.00070 1.99979 A15 2.08018 -0.00108 0.00217 -0.00175 0.00041 2.08060 A16 2.11321 -0.00006 0.00038 -0.00069 -0.00029 2.11292 A17 2.13491 0.00096 -0.00283 0.00253 -0.00027 2.13464 A18 2.03428 -0.00085 0.00250 -0.00138 0.00114 2.03542 A19 2.12408 0.00017 -0.00034 0.00038 0.00004 2.12412 A20 2.12497 0.00052 -0.00203 0.00060 -0.00142 2.12355 A21 2.03407 -0.00069 0.00237 -0.00093 0.00145 2.03552 A22 2.16650 0.00139 -0.00306 0.00166 -0.00139 2.16511 A23 2.02590 -0.00079 0.00191 -0.00137 0.00054 2.02643 A24 2.09073 -0.00060 0.00116 -0.00032 0.00084 2.09157 D1 1.21879 0.00040 -0.00537 -0.01083 -0.01621 1.20258 D2 -2.93951 0.00060 -0.00695 -0.00943 -0.01638 -2.95588 D3 -0.90695 -0.00041 -0.00055 -0.01330 -0.01385 -0.92080 D4 -2.96098 0.00012 -0.00480 -0.01153 -0.01634 -2.97732 D5 -0.83609 0.00032 -0.00638 -0.01014 -0.01651 -0.85261 D6 1.19646 -0.00069 0.00002 -0.01400 -0.01399 1.18247 D7 -0.91655 -0.00052 0.00006 -0.01469 -0.01463 -0.93118 D8 1.20834 -0.00032 -0.00151 -0.01329 -0.01480 1.19354 D9 -3.04229 -0.00133 0.00488 -0.01716 -0.01227 -3.05457 D10 -2.84185 0.00032 0.02467 0.04485 0.06950 -2.77235 D11 0.31166 0.00038 0.02302 0.04768 0.07069 0.38235 D12 1.34724 0.00008 0.02631 0.04496 0.07127 1.41851 D13 -1.78243 0.00014 0.02467 0.04779 0.07246 -1.70997 D14 -0.70796 0.00090 0.02133 0.04873 0.07008 -0.63788 D15 2.44556 0.00096 0.01969 0.05156 0.07127 2.51682 D16 -0.01508 0.00012 0.02918 0.03569 0.06485 0.04977 D17 3.12804 -0.00015 0.02853 0.03246 0.06098 -3.09416 D18 -2.14492 -0.00034 0.03233 0.03370 0.06603 -2.07889 D19 0.99821 -0.00061 0.03168 0.03047 0.06216 1.06036 D20 2.11702 0.00062 0.02573 0.03808 0.06383 2.18085 D21 -1.02304 0.00035 0.02509 0.03486 0.05996 -0.96308 D22 -3.13697 -0.00070 -0.00363 -0.01428 -0.01790 3.12831 D23 -0.03930 0.00081 0.00471 -0.00120 0.00351 -0.03579 D24 0.00303 -0.00042 -0.00295 -0.01092 -0.01387 -0.01084 D25 3.10070 0.00109 0.00538 0.00216 0.00754 3.10824 D26 -3.11003 -0.00037 -0.00573 0.00264 -0.00309 -3.11311 D27 0.01922 -0.00043 -0.00402 -0.00030 -0.00432 0.01490 D28 0.01906 0.00029 -0.00017 0.00749 0.00732 0.02638 D29 -3.13488 0.00023 0.00153 0.00456 0.00609 -3.12879 Item Value Threshold Converged? Maximum Force 0.002441 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.179969 0.001800 NO RMS Displacement 0.046100 0.001200 NO Predicted change in Energy=-1.524497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016862 1.449226 -0.161848 2 6 0 0.736907 0.721637 0.972487 3 6 0 0.451300 1.233997 2.370789 4 6 0 -0.400812 2.182911 2.691522 5 6 0 -0.251431 3.813620 -0.961339 6 6 0 0.459128 2.879161 -0.368025 7 1 0 0.139339 0.890163 -1.077403 8 1 0 0.484062 -0.333199 0.937911 9 1 0 1.016876 0.750090 3.149548 10 1 0 -0.546939 2.473495 3.714540 11 1 0 0.132112 4.804939 -1.109737 12 1 0 1.447018 3.106465 -0.005706 13 1 0 -1.244677 3.622349 -1.323655 14 1 0 -0.966318 2.717187 1.955392 15 1 0 -1.077637 1.449810 0.051239 16 1 0 1.804598 0.803317 0.794723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544108 0.000000 3 C 2.584522 1.516355 0.000000 4 C 2.971100 2.526818 1.315068 0.000000 5 C 2.506904 3.778472 4.272161 4.003114 0.000000 6 C 1.521115 2.555199 3.194953 3.253473 1.315344 7 H 1.084062 2.141853 3.479306 4.020915 2.951741 8 H 2.153470 1.085267 2.123750 3.192015 4.619979 9 H 3.538749 2.195173 1.077268 2.067028 5.281402 10 H 4.044316 3.498016 2.082907 1.073479 4.873100 11 H 3.490201 4.623288 4.996756 4.648506 1.073239 12 H 2.216702 2.673672 3.185172 3.397421 2.073170 13 H 2.753141 4.196793 4.714815 4.348073 1.074427 14 H 2.644220 2.801660 2.093335 1.071044 3.196959 15 H 1.081965 2.161366 2.786492 2.822521 2.701023 16 H 2.156373 1.085466 2.121529 3.219466 4.046348 6 7 8 9 10 6 C 0.000000 7 H 2.135789 0.000000 8 H 3.467758 2.382633 0.000000 9 H 4.149378 4.319352 2.519671 0.000000 10 H 4.224224 5.093195 4.080460 2.394756 0.000000 11 H 2.089426 3.914917 5.542310 5.946941 5.400962 12 H 1.076507 2.787571 3.694453 3.961458 4.268109 13 H 2.090098 3.072617 4.873354 5.777026 5.214414 14 H 2.730641 3.709223 3.527566 3.037851 1.824792 15 H 2.140204 1.751590 2.530654 3.804748 3.840488 16 H 2.733386 2.507087 1.748138 2.483654 4.104211 11 12 13 14 15 11 H 0.000000 12 H 2.415094 0.000000 13 H 1.827520 3.041109 0.000000 14 H 3.867851 3.133949 3.413056 0.000000 15 H 3.750766 3.020204 2.576463 2.290073 0.000000 16 H 4.736788 2.464354 4.661817 3.562026 3.045981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452456 -0.876324 -0.483854 2 6 0 -0.955649 -1.100801 0.108699 3 6 0 -1.821777 0.140122 0.204952 4 6 0 -1.501306 1.345465 -0.212001 5 6 0 2.422762 0.589037 0.021300 6 6 0 1.358473 -0.066387 0.430982 7 1 0 0.901044 -1.848501 -0.653647 8 1 0 -1.476535 -1.833500 -0.499276 9 1 0 -2.784213 -0.019514 0.661832 10 1 0 -2.186124 2.166156 -0.112762 11 1 0 3.050774 1.128188 0.704498 12 1 0 1.092870 -0.057935 1.474175 13 1 0 2.708362 0.610063 -1.014260 14 1 0 -0.547202 1.566299 -0.645651 15 1 0 0.367002 -0.377302 -1.440057 16 1 0 -0.855728 -1.520634 1.104687 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0964256 2.2711923 1.8325394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6763070286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688219867 A.U. after 11 cycles Convg = 0.2776D-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 0.003581986 0.002490036 0.004388576 2 6 -0.002397093 0.003966220 0.001224974 3 6 0.000718214 -0.000834899 -0.001828484 4 6 0.000080797 0.000788527 0.001203148 5 6 0.000478165 0.001168714 0.000211825 6 6 -0.000276783 -0.002796266 0.000516768 7 1 -0.000068655 -0.000367962 -0.001454555 8 1 0.001112860 -0.001304877 0.000149820 9 1 -0.000735667 -0.000507753 -0.000309187 10 1 -0.000230336 0.000487234 -0.000128629 11 1 -0.000533421 0.000170183 -0.000080630 12 1 -0.000005921 -0.000525568 -0.001022518 13 1 -0.000541808 0.000627060 -0.000469713 14 1 -0.000834271 0.000378741 0.000692767 15 1 -0.001738143 -0.001828772 -0.001775649 16 1 0.001390076 -0.001910618 -0.001318513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388576 RMS 0.001477834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002969985 RMS 0.000899698 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= -1.73D-04 DEPred=-1.52D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 2.38D-01 DXNew= 1.5522D+00 7.1472D-01 Trust test= 1.14D+00 RLast= 2.38D-01 DXMaxT set to 9.23D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.02151 0.02153 0.02155 0.02157 Eigenvalues --- 0.02169 0.02278 0.02563 0.04421 0.05213 Eigenvalues --- 0.05577 0.06626 0.08163 0.10095 0.10459 Eigenvalues --- 0.13296 0.13691 0.15879 0.16002 0.16016 Eigenvalues --- 0.16028 0.16084 0.16622 0.21746 0.22165 Eigenvalues --- 0.24981 0.30962 0.33729 0.34294 0.37063 Eigenvalues --- 0.37229 0.37230 0.37232 0.37242 0.37256 Eigenvalues --- 0.37408 0.42446 0.43994 0.46434 0.46643 Eigenvalues --- 0.47591 0.73401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-9.10752651D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.688046740632 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.74698 0.00000 0.00359 0.24944 RFO step: Lambda=-3.70601523D-04 EMin= 1.10896484D-03 Iteration 1 RMS(Cart)= 0.03802299 RMS(Int)= 0.00069119 Iteration 2 RMS(Cart)= 0.00091701 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91794 -0.00117 -0.00155 -0.00046 -0.00202 2.91592 R2 2.87449 -0.00144 0.00002 -0.00441 -0.00440 2.87009 R3 2.04858 0.00141 0.00126 0.00112 0.00239 2.05097 R4 2.04462 0.00135 0.00130 0.00020 0.00150 2.04612 R5 2.86550 -0.00005 -0.00052 -0.00081 -0.00134 2.86416 R6 2.05086 0.00100 0.00076 0.00098 0.00174 2.05259 R7 2.05123 0.00144 0.00157 -0.00003 0.00155 2.05278 R8 2.48512 0.00226 0.00087 0.00073 0.00160 2.48672 R9 2.03574 -0.00038 0.00001 -0.00003 -0.00002 2.03572 R10 2.02858 0.00004 0.00012 0.00003 0.00015 2.02874 R11 2.02398 0.00015 0.00049 -0.00046 0.00003 2.02401 R12 2.48564 0.00187 0.00057 0.00077 0.00134 2.48698 R13 2.02813 -0.00002 0.00010 -0.00009 0.00002 2.02815 R14 2.03037 0.00055 0.00042 0.00004 0.00046 2.03083 R15 2.03430 -0.00046 -0.00018 0.00022 0.00004 2.03434 A1 1.97118 -0.00001 0.00088 0.00026 0.00114 1.97232 A2 1.88293 0.00047 0.00212 -0.00291 -0.00080 1.88213 A3 1.91152 0.00011 -0.00094 0.00513 0.00419 1.91572 A4 1.90206 -0.00053 -0.00183 -0.00077 -0.00260 1.89946 A5 1.91026 0.00080 0.00358 0.00098 0.00454 1.91479 A6 1.88376 -0.00090 -0.00412 -0.00295 -0.00707 1.87668 A7 2.01116 0.00116 0.00123 0.00415 0.00538 2.01654 A8 1.89743 0.00009 0.00203 -0.00206 -0.00003 1.89739 A9 1.90117 -0.00043 -0.00017 -0.00038 -0.00055 1.90062 A10 1.89011 -0.00052 -0.00106 -0.00101 -0.00206 1.88804 A11 1.88689 0.00043 0.00282 0.00089 0.00371 1.89060 A12 1.87243 -0.00087 -0.00545 -0.00199 -0.00745 1.86498 A13 2.20279 0.00297 0.00282 0.00311 0.00593 2.20872 A14 1.99979 -0.00166 -0.00128 -0.00162 -0.00291 1.99688 A15 2.08060 -0.00131 -0.00154 -0.00150 -0.00305 2.07755 A16 2.11292 -0.00001 0.00009 -0.00034 -0.00026 2.11265 A17 2.13464 0.00109 0.00180 0.00146 0.00326 2.13790 A18 2.03542 -0.00107 -0.00185 -0.00135 -0.00320 2.03222 A19 2.12412 0.00020 0.00013 0.00041 0.00054 2.12466 A20 2.12355 0.00069 0.00195 -0.00015 0.00181 2.12535 A21 2.03552 -0.00089 -0.00208 -0.00027 -0.00235 2.03317 A22 2.16511 0.00176 0.00286 0.00187 0.00473 2.16984 A23 2.02643 -0.00106 -0.00135 -0.00194 -0.00330 2.02314 A24 2.09157 -0.00071 -0.00151 -0.00001 -0.00153 2.09004 D1 1.20258 0.00052 0.01135 -0.02645 -0.01508 1.18750 D2 -2.95588 0.00072 0.01239 -0.02647 -0.01408 -2.96996 D3 -0.92080 -0.00051 0.00692 -0.03020 -0.02327 -0.94408 D4 -2.97732 0.00018 0.01106 -0.02923 -0.01817 -2.99549 D5 -0.85261 0.00037 0.01210 -0.02926 -0.01717 -0.86977 D6 1.18247 -0.00086 0.00662 -0.03298 -0.02636 1.15611 D7 -0.93118 -0.00057 0.00682 -0.03160 -0.02478 -0.95596 D8 1.19354 -0.00038 0.00786 -0.03162 -0.02377 1.16977 D9 -3.05457 -0.00161 0.00238 -0.03535 -0.03297 -3.08754 D10 -2.77235 0.00023 -0.05016 0.11949 0.06934 -2.70302 D11 0.38235 0.00036 -0.05039 0.12621 0.07582 0.45817 D12 1.41851 0.00000 -0.05213 0.12353 0.07139 1.48990 D13 -1.70997 0.00013 -0.05236 0.13024 0.07788 -1.63209 D14 -0.63788 0.00094 -0.04813 0.12697 0.07884 -0.55905 D15 2.51682 0.00107 -0.04836 0.13369 0.08532 2.60214 D16 0.04977 -0.00013 -0.05155 0.09423 0.04268 0.09246 D17 -3.09416 -0.00030 -0.05167 0.08824 0.03658 -3.05759 D18 -2.07889 -0.00065 -0.05422 0.09484 0.04062 -2.03827 D19 1.06036 -0.00082 -0.05434 0.08885 0.03451 1.09487 D20 2.18085 0.00043 -0.04873 0.09725 0.04852 2.22938 D21 -0.96308 0.00026 -0.04884 0.09126 0.04241 -0.92067 D22 3.12831 0.00005 0.00323 0.00322 0.00644 3.13476 D23 -0.03579 0.00026 0.00646 -0.00947 -0.00301 -0.03880 D24 -0.01084 0.00023 0.00335 0.00946 0.01280 0.00196 D25 3.10824 0.00044 0.00658 -0.00323 0.00335 3.11159 D26 -3.11311 -0.00008 -0.00095 0.00218 0.00123 -3.11188 D27 0.01490 -0.00022 -0.00071 -0.00479 -0.00550 0.00941 D28 0.02638 0.00004 -0.00101 0.00108 0.00007 0.02645 D29 -3.12879 -0.00010 -0.00077 -0.00588 -0.00665 -3.13544 Item Value Threshold Converged? Maximum Force 0.002970 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.151866 0.001800 NO RMS Displacement 0.038032 0.001200 NO Predicted change in Energy=-1.331505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003703 1.441000 -0.174015 2 6 0 0.733710 0.722366 0.975227 3 6 0 0.450034 1.252913 2.366356 4 6 0 -0.422722 2.184077 2.687072 5 6 0 -0.253494 3.820349 -0.928393 6 6 0 0.473674 2.867226 -0.385458 7 1 0 0.168128 0.875483 -1.084287 8 1 0 0.469556 -0.330996 0.953923 9 1 0 1.034616 0.793467 3.145881 10 1 0 -0.556420 2.489749 3.707475 11 1 0 0.135438 4.808687 -1.082601 12 1 0 1.483563 3.076059 -0.076548 13 1 0 -1.266665 3.649352 -1.243291 14 1 0 -1.013228 2.695967 1.954654 15 1 0 -1.069659 1.437091 0.015961 16 1 0 1.803837 0.782377 0.798483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543040 0.000000 3 C 2.587419 1.515649 0.000000 4 C 2.985558 2.530681 1.315914 0.000000 5 C 2.508541 3.767737 4.235805 3.972103 0.000000 6 C 1.518788 2.553333 3.190461 3.272714 1.316052 7 H 1.085325 2.141244 3.482651 4.035427 2.978977 8 H 2.153181 1.086186 2.122290 3.182068 4.615146 9 H 3.538236 2.192564 1.077259 2.065947 5.236501 10 H 4.058489 3.500465 2.083581 1.073561 4.832549 11 H 3.490875 4.614175 4.963649 4.627154 1.073248 12 H 2.212437 2.684843 3.218668 3.473780 2.072915 13 H 2.759572 4.182173 4.660421 4.278670 1.074670 14 H 2.669328 2.811792 2.095958 1.071058 3.186438 15 H 1.082759 2.164062 2.804950 2.848043 2.690325 16 H 2.155629 1.086283 2.124244 3.238688 4.055118 6 7 8 9 10 6 C 0.000000 7 H 2.132783 0.000000 8 H 3.467359 2.387625 0.000000 9 H 4.133459 4.318779 2.527526 0.000000 10 H 4.237414 5.108014 4.073238 2.392521 0.000000 11 H 2.090379 3.933341 5.538539 5.900049 5.366654 12 H 1.076528 2.754713 3.701094 3.974396 4.338677 13 H 2.091979 3.127021 4.866763 5.719860 5.134122 14 H 2.777828 3.734291 3.516051 3.038453 1.823069 15 H 2.142032 1.748732 2.524894 3.826046 3.872825 16 H 2.741832 2.495803 1.744725 2.470243 4.116815 11 12 13 14 15 11 H 0.000000 12 H 2.414868 0.000000 13 H 1.826409 3.041991 0.000000 14 H 3.874008 3.241021 3.346644 0.000000 15 H 3.745232 3.035411 2.553160 2.312247 0.000000 16 H 4.746916 2.475728 4.670799 3.596445 3.049257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456099 -0.887830 -0.488536 2 6 0 -0.955615 -1.101012 0.096775 3 6 0 -1.807864 0.146430 0.218230 4 6 0 -1.498993 1.351403 -0.211034 5 6 0 2.397353 0.616009 0.024088 6 6 0 1.366415 -0.093266 0.431632 7 1 0 0.896545 -1.865073 -0.658634 8 1 0 -1.486864 -1.815022 -0.525934 9 1 0 -2.757241 -0.008429 0.703192 10 1 0 -2.175544 2.175068 -0.083018 11 1 0 3.029788 1.140811 0.714356 12 1 0 1.137570 -0.148236 1.482118 13 1 0 2.651987 0.697820 -1.016769 14 1 0 -0.560092 1.573360 -0.676184 15 1 0 0.383472 -0.391426 -1.448055 16 1 0 -0.863989 -1.549272 1.082005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9910136 2.2926950 1.8398988 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6236168680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688529887 A.U. after 11 cycles Convg = 0.2402D-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 0.001939830 0.001768284 0.002861283 2 6 -0.001652589 0.002475581 0.000900533 3 6 0.000041754 -0.000201285 -0.000990935 4 6 0.001226805 0.000775311 0.000391844 5 6 0.000550424 0.000412897 0.000361471 6 6 -0.000462728 -0.001600257 0.000146519 7 1 0.000251936 -0.000266641 -0.000835642 8 1 0.000791226 -0.000874316 0.000060999 9 1 -0.000522461 -0.000387448 -0.000242748 10 1 -0.000508305 -0.000098991 -0.000038681 11 1 -0.000302305 0.000077280 -0.000065134 12 1 -0.000046798 -0.000371711 -0.000736805 13 1 -0.000414430 0.000440313 -0.000081752 14 1 -0.000578111 0.000153397 0.000267912 15 1 -0.001109037 -0.001192620 -0.001253032 16 1 0.000794791 -0.001109795 -0.000745832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002861283 RMS 0.000942504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001323997 RMS 0.000509330 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 7 8 9 DE= -3.10D-04 DEPred=-1.33D-04 R= 2.33D+00 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 1.5522D+00 6.7473D-01 Trust test= 2.33D+00 RLast= 2.25D-01 DXMaxT set to 9.23D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.01758 0.02151 0.02153 0.02155 Eigenvalues --- 0.02160 0.02201 0.02564 0.04448 0.05169 Eigenvalues --- 0.05431 0.06616 0.06645 0.10080 0.10500 Eigenvalues --- 0.13235 0.13524 0.15681 0.15972 0.16002 Eigenvalues --- 0.16021 0.16091 0.16128 0.21631 0.21774 Eigenvalues --- 0.23587 0.28106 0.33728 0.34279 0.36801 Eigenvalues --- 0.37102 0.37230 0.37232 0.37234 0.37243 Eigenvalues --- 0.37275 0.37705 0.42554 0.46441 0.46538 Eigenvalues --- 0.47027 0.67055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.70379002D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.688046740632 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.85449 0.00000 0.00000 0.00135 0.14416 Point # 5 is marked for removal RFO step: Lambda=-6.71018187D-04 EMin= 9.74725668D-04 Iteration 1 RMS(Cart)= 0.06727256 RMS(Int)= 0.00236401 Iteration 2 RMS(Cart)= 0.00313557 RMS(Int)= 0.00004208 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00004181 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004181 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91592 -0.00083 -0.00060 -0.00556 -0.00616 2.90976 R2 2.87009 -0.00114 0.00065 -0.01174 -0.01109 2.85901 R3 2.05097 0.00088 0.00038 0.00555 0.00593 2.05690 R4 2.04612 0.00088 0.00053 0.00377 0.00431 2.05043 R5 2.86416 -0.00041 -0.00011 -0.00506 -0.00517 2.85899 R6 2.05259 0.00065 0.00019 0.00421 0.00439 2.05699 R7 2.05278 0.00084 0.00068 0.00335 0.00403 2.05681 R8 2.48672 0.00065 0.00027 0.00113 0.00139 2.48811 R9 2.03572 -0.00029 0.00001 -0.00044 -0.00043 2.03530 R10 2.02874 0.00000 0.00005 0.00012 0.00017 2.02890 R11 2.02401 0.00021 0.00028 0.00053 0.00081 2.02481 R12 2.48698 0.00068 0.00014 0.00169 0.00183 2.48881 R13 2.02815 -0.00003 0.00006 -0.00010 -0.00004 2.02811 R14 2.03083 0.00034 0.00018 0.00111 0.00128 2.03211 R15 2.03434 -0.00033 -0.00011 -0.00021 -0.00032 2.03402 A1 1.97232 -0.00006 0.00034 0.00318 0.00345 1.97577 A2 1.88213 0.00026 0.00133 -0.00247 -0.00112 1.88101 A3 1.91572 0.00006 -0.00115 0.00882 0.00756 1.92327 A4 1.89946 -0.00029 -0.00068 -0.00670 -0.00735 1.89211 A5 1.91479 0.00051 0.00140 0.01078 0.01208 1.92688 A6 1.87668 -0.00052 -0.00135 -0.01506 -0.01637 1.86032 A7 2.01654 0.00021 -0.00007 0.00927 0.00915 2.02569 A8 1.89739 0.00008 0.00117 -0.00104 0.00012 1.89752 A9 1.90062 0.00000 -0.00002 0.00127 0.00116 1.90179 A10 1.88804 -0.00004 -0.00031 -0.00165 -0.00196 1.88608 A11 1.89060 0.00029 0.00109 0.00693 0.00795 1.89855 A12 1.86498 -0.00061 -0.00206 -0.01701 -0.01906 1.84592 A13 2.20872 0.00132 0.00077 0.00936 0.01010 2.21882 A14 1.99688 -0.00082 -0.00032 -0.00479 -0.00514 1.99174 A15 2.07755 -0.00051 -0.00045 -0.00467 -0.00515 2.07240 A16 2.11265 0.00006 0.00009 0.00042 0.00037 2.11302 A17 2.13790 0.00051 0.00057 0.00567 0.00609 2.14399 A18 2.03222 -0.00055 -0.00060 -0.00531 -0.00605 2.02617 A19 2.12466 0.00010 -0.00001 0.00087 0.00085 2.12551 A20 2.12535 0.00043 0.00086 0.00391 0.00477 2.13012 A21 2.03317 -0.00053 -0.00086 -0.00476 -0.00563 2.02755 A22 2.16984 0.00113 0.00096 0.01126 0.01221 2.18205 A23 2.02314 -0.00070 -0.00030 -0.00783 -0.00814 2.01500 A24 2.09004 -0.00043 -0.00065 -0.00361 -0.00428 2.08576 D1 1.18750 0.00023 0.00873 -0.03631 -0.02755 1.15995 D2 -2.96996 0.00039 0.00918 -0.03283 -0.02363 -2.99359 D3 -0.94408 -0.00029 0.00736 -0.05293 -0.04555 -0.98963 D4 -2.99549 0.00001 0.00901 -0.04439 -0.03538 -3.03087 D5 -0.86977 0.00016 0.00946 -0.04091 -0.03145 -0.90122 D6 1.15611 -0.00052 0.00764 -0.06102 -0.05337 1.10274 D7 -0.95596 -0.00043 0.00753 -0.05897 -0.05146 -1.00742 D8 1.16977 -0.00027 0.00798 -0.05549 -0.04753 1.12223 D9 -3.08754 -0.00096 0.00616 -0.07560 -0.06946 3.12619 D10 -2.70302 0.00032 -0.03897 0.16854 0.12954 -2.57348 D11 0.45817 0.00036 -0.04005 0.17974 0.13966 0.59783 D12 1.48990 0.00022 -0.04040 0.17421 0.13380 1.62370 D13 -1.63209 0.00027 -0.04148 0.18541 0.14392 -1.48818 D14 -0.55905 0.00073 -0.03918 0.19011 0.15097 -0.40808 D15 2.60214 0.00078 -0.04026 0.20131 0.16109 2.76323 D16 0.09246 -0.00028 -0.03590 0.07247 0.03654 0.12900 D17 -3.05759 -0.00041 -0.03507 0.05715 0.02205 -3.03554 D18 -2.03827 -0.00050 -0.03714 0.06872 0.03158 -2.00669 D19 1.09487 -0.00063 -0.03631 0.05341 0.01708 1.11196 D20 2.22938 0.00009 -0.03512 0.08597 0.05089 2.28026 D21 -0.92067 -0.00004 -0.03429 0.07065 0.03639 -0.88428 D22 3.13476 -0.00044 0.00092 -0.03535 -0.03442 3.10033 D23 -0.03880 0.00022 0.00415 -0.00543 -0.00128 -0.04008 D24 0.00196 -0.00031 0.00007 -0.01940 -0.01934 -0.01737 D25 3.11159 0.00035 0.00329 0.01052 0.01381 3.12540 D26 -3.11188 -0.00003 -0.00072 0.00816 0.00744 -3.10444 D27 0.00941 -0.00008 0.00040 -0.00348 -0.00309 0.00632 D28 0.02645 0.00018 -0.00059 0.01635 0.01576 0.04221 D29 -3.13544 0.00013 0.00052 0.00471 0.00523 -3.13021 Item Value Threshold Converged? Maximum Force 0.001324 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.318629 0.001800 NO RMS Displacement 0.067341 0.001200 NO Predicted change in Energy=-3.630747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021790 1.422508 -0.195314 2 6 0 0.730843 0.725389 0.980351 3 6 0 0.444119 1.285714 2.356119 4 6 0 -0.441039 2.208592 2.669742 5 6 0 -0.262662 3.827514 -0.862788 6 6 0 0.490614 2.843940 -0.415915 7 1 0 0.229599 0.848260 -1.096320 8 1 0 0.454391 -0.327431 0.980345 9 1 0 1.032842 0.844266 3.142584 10 1 0 -0.590386 2.509233 3.689561 11 1 0 0.133100 4.810661 -1.031942 12 1 0 1.530811 3.025567 -0.207227 13 1 0 -1.308482 3.694331 -1.074680 14 1 0 -1.050855 2.700994 1.939164 15 1 0 -1.053521 1.396718 -0.052668 16 1 0 1.805497 0.748911 0.809427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539779 0.000000 3 C 2.589766 1.512915 0.000000 4 C 3.006773 2.535200 1.316651 0.000000 5 C 2.512069 3.742646 4.161929 3.889923 0.000000 6 C 1.512921 2.548633 3.180315 3.285258 1.317019 7 H 1.088465 2.139838 3.486649 4.059985 3.028666 8 H 2.152116 1.088510 2.120163 3.176045 4.601617 9 H 3.535273 2.186455 1.077032 2.063320 5.159565 10 H 4.080195 3.502508 2.084531 1.073649 4.750700 11 H 3.491692 4.593045 4.899075 4.561015 1.073228 12 H 2.201610 2.709449 3.283098 3.582261 2.071093 13 H 2.775624 4.146880 4.543504 4.120749 1.075349 14 H 2.709446 2.827859 2.100433 1.071484 3.121095 15 H 1.085038 2.168357 2.838575 2.906164 2.681515 16 H 2.155191 1.088416 2.129263 3.261651 4.068340 6 7 8 9 10 6 C 0.000000 7 H 2.124575 0.000000 8 H 3.465321 2.396940 0.000000 9 H 4.117721 4.314340 2.526411 0.000000 10 H 4.258582 5.131848 4.059319 2.388758 0.000000 11 H 2.091720 3.964098 5.527432 5.828249 5.302131 12 H 1.076359 2.687807 3.716397 4.028311 4.466658 13 H 2.096159 3.235163 4.848238 5.602676 4.961664 14 H 2.818326 3.779729 3.515175 3.039317 1.820080 15 H 2.147266 1.742531 2.512689 3.855872 3.931471 16 H 2.760349 2.474914 1.735861 2.459616 4.139343 11 12 13 14 15 11 H 0.000000 12 H 2.412531 0.000000 13 H 1.823782 3.043239 0.000000 14 H 3.831438 3.373032 3.183763 0.000000 15 H 3.744603 3.058727 2.527555 2.380870 0.000000 16 H 4.762915 2.508426 4.682117 3.639462 3.055626 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458713 -0.916749 -0.490837 2 6 0 -0.958551 -1.098736 0.082892 3 6 0 -1.782562 0.161406 0.231071 4 6 0 -1.474477 1.367474 -0.197944 5 6 0 2.344183 0.660830 0.025632 6 6 0 1.377525 -0.139186 0.425739 7 1 0 0.884327 -1.906592 -0.645172 8 1 0 -1.508008 -1.788199 -0.555538 9 1 0 -2.726142 0.014222 0.729058 10 1 0 -2.152506 2.190347 -0.071934 11 1 0 2.987921 1.162230 0.722781 12 1 0 1.219680 -0.294348 1.479095 13 1 0 2.531434 0.853126 -1.015682 14 1 0 -0.548331 1.590833 -0.688294 15 1 0 0.410045 -0.444887 -1.466688 16 1 0 -0.887411 -1.586966 1.053057 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8074726 2.3501989 1.8583789 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7607935864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688877375 A.U. after 11 cycles Convg = 0.3059D-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 -0.001924381 -0.000463195 -0.001084928 2 6 0.001255039 -0.000868230 0.000005281 3 6 -0.000478672 0.000387228 0.000772602 4 6 -0.000692581 -0.001152984 -0.000396716 5 6 -0.000131434 -0.000500166 0.001004955 6 6 -0.000324033 0.001074781 -0.000577288 7 1 0.000788850 0.000193557 0.000732667 8 1 -0.000229820 0.000524142 0.000245821 9 1 -0.000308524 -0.000441145 0.000045904 10 1 0.000827847 0.000548586 -0.000048802 11 1 0.000138493 -0.000022617 0.000136488 12 1 0.000315264 -0.000182774 -0.000575861 13 1 0.000265794 -0.000322976 -0.000190152 14 1 0.000491206 -0.000053575 -0.000284524 15 1 0.000435500 0.000462766 0.000146194 16 1 -0.000428549 0.000816602 0.000068358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924381 RMS 0.000619500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001110468 RMS 0.000391182 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 9 10 DE= -3.47D-04 DEPred=-3.63D-04 R= 9.57D-01 SS= 1.41D+00 RLast= 3.91D-01 DXNew= 1.5522D+00 1.1728D+00 Trust test= 9.57D-01 RLast= 3.91D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00121 0.01139 0.02151 0.02154 0.02156 Eigenvalues --- 0.02164 0.02224 0.02796 0.04786 0.05089 Eigenvalues --- 0.05362 0.06592 0.07035 0.10156 0.10606 Eigenvalues --- 0.13287 0.13575 0.15699 0.15998 0.16005 Eigenvalues --- 0.16021 0.16086 0.16227 0.21707 0.21765 Eigenvalues --- 0.24016 0.28422 0.33729 0.34280 0.37015 Eigenvalues --- 0.37196 0.37230 0.37233 0.37239 0.37253 Eigenvalues --- 0.37287 0.38028 0.42560 0.46426 0.46613 Eigenvalues --- 0.47024 0.68169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.93452264D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93495 0.77365 -0.58764 0.05954 -0.18050 Iteration 1 RMS(Cart)= 0.06149101 RMS(Int)= 0.00180553 Iteration 2 RMS(Cart)= 0.00249089 RMS(Int)= 0.00002071 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00002053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90976 0.00062 -0.00034 0.00051 0.00017 2.90993 R2 2.85901 0.00015 -0.00248 -0.00179 -0.00427 2.85474 R3 2.05690 -0.00056 0.00092 -0.00044 0.00048 2.05738 R4 2.05043 -0.00042 0.00025 -0.00036 -0.00010 2.05032 R5 2.85899 -0.00015 -0.00032 -0.00118 -0.00150 2.85750 R6 2.05699 -0.00045 0.00071 -0.00033 0.00039 2.05737 R7 2.05681 -0.00042 0.00021 -0.00051 -0.00031 2.05650 R8 2.48811 -0.00106 0.00080 -0.00173 -0.00093 2.48717 R9 2.03530 0.00005 0.00008 0.00001 0.00008 2.03538 R10 2.02890 -0.00001 0.00004 -0.00003 0.00001 2.02892 R11 2.02481 -0.00011 -0.00026 -0.00022 -0.00048 2.02433 R12 2.48881 -0.00111 0.00073 -0.00169 -0.00096 2.48785 R13 2.02811 0.00001 -0.00002 -0.00002 -0.00003 2.02807 R14 2.03211 -0.00018 0.00011 -0.00025 -0.00014 2.03198 R15 2.03402 0.00016 0.00011 0.00035 0.00046 2.03449 A1 1.97577 0.00026 0.00029 0.00142 0.00167 1.97744 A2 1.88101 -0.00032 -0.00129 -0.00276 -0.00404 1.87697 A3 1.92327 -0.00010 0.00299 0.00040 0.00334 1.92661 A4 1.89211 -0.00003 -0.00075 -0.00219 -0.00293 1.88917 A5 1.92688 -0.00024 0.00118 0.00024 0.00134 1.92822 A6 1.86032 0.00044 -0.00264 0.00286 0.00025 1.86057 A7 2.02569 -0.00024 0.00350 0.00011 0.00357 2.02926 A8 1.89752 -0.00002 -0.00095 -0.00147 -0.00242 1.89510 A9 1.90179 0.00004 -0.00055 0.00075 0.00013 1.90192 A10 1.88608 -0.00007 -0.00113 -0.00166 -0.00277 1.88331 A11 1.89855 0.00001 0.00086 0.00030 0.00112 1.89967 A12 1.84592 0.00033 -0.00211 0.00216 0.00005 1.84596 A13 2.21882 -0.00103 0.00289 -0.00287 0.00000 2.21881 A14 1.99174 0.00043 -0.00147 0.00083 -0.00066 1.99109 A15 2.07240 0.00060 -0.00142 0.00205 0.00061 2.07301 A16 2.11302 0.00002 -0.00036 0.00014 -0.00020 2.11283 A17 2.14399 -0.00046 0.00151 -0.00195 -0.00041 2.14358 A18 2.02617 0.00044 -0.00140 0.00181 0.00044 2.02661 A19 2.12551 -0.00005 0.00034 -0.00012 0.00022 2.12573 A20 2.13012 -0.00025 0.00030 -0.00101 -0.00071 2.12941 A21 2.02755 0.00030 -0.00064 0.00111 0.00047 2.02802 A22 2.18205 -0.00053 0.00157 -0.00028 0.00127 2.18332 A23 2.01500 0.00020 -0.00147 -0.00058 -0.00207 2.01292 A24 2.08576 0.00033 -0.00015 0.00089 0.00071 2.08648 D1 1.15995 0.00004 -0.01422 -0.00522 -0.01943 1.14052 D2 -2.99359 -0.00023 -0.01400 -0.00848 -0.02248 -3.01606 D3 -0.98963 0.00017 -0.01735 -0.00631 -0.02365 -1.01327 D4 -3.03087 -0.00004 -0.01586 -0.00896 -0.02480 -3.05567 D5 -0.90122 -0.00032 -0.01564 -0.01222 -0.02785 -0.92908 D6 1.10274 0.00008 -0.01899 -0.01004 -0.02902 1.07372 D7 -1.00742 0.00024 -0.01811 -0.00689 -0.02501 -1.03243 D8 1.12223 -0.00003 -0.01789 -0.01015 -0.02806 1.09417 D9 3.12619 0.00037 -0.02123 -0.00797 -0.02923 3.09696 D10 -2.57348 0.00029 0.06407 0.05056 0.11462 -2.45885 D11 0.59783 0.00025 0.06857 0.04936 0.11792 0.71575 D12 1.62370 0.00054 0.06602 0.05462 0.12065 1.74435 D13 -1.48818 0.00051 0.07052 0.05342 0.12394 -1.36424 D14 -0.40808 0.00017 0.06896 0.05232 0.12130 -0.28678 D15 2.76323 0.00013 0.07346 0.05112 0.12459 2.88783 D16 0.12900 -0.00038 0.05111 -0.00097 0.05012 0.17912 D17 -3.03554 -0.00023 0.04818 -0.00068 0.04749 -2.98805 D18 -2.00669 -0.00013 0.05082 0.00218 0.05300 -1.95369 D19 1.11196 0.00001 0.04789 0.00247 0.05036 1.16232 D20 2.28026 -0.00049 0.05344 0.00035 0.05382 2.33409 D21 -0.88428 -0.00035 0.05051 0.00065 0.05118 -0.83309 D22 3.10033 0.00092 0.00655 0.01013 0.01668 3.11701 D23 -0.04008 -0.00021 -0.00793 0.00303 -0.00490 -0.04498 D24 -0.01737 0.00077 0.00960 0.00984 0.01944 0.00207 D25 3.12540 -0.00036 -0.00488 0.00275 -0.00214 3.12326 D26 -3.10444 -0.00010 0.00282 -0.00863 -0.00581 -3.11025 D27 0.00632 -0.00006 -0.00185 -0.00742 -0.00927 -0.00296 D28 0.04221 -0.00029 -0.00061 -0.00208 -0.00268 0.03953 D29 -3.13021 -0.00026 -0.00528 -0.00086 -0.00615 -3.13636 Item Value Threshold Converged? Maximum Force 0.001110 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.293105 0.001800 NO RMS Displacement 0.061555 0.001200 NO Predicted change in Energy=-8.756868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040076 1.408311 -0.213221 2 6 0 0.727544 0.724441 0.982985 3 6 0 0.438611 1.311568 2.346184 4 6 0 -0.470991 2.214421 2.645765 5 6 0 -0.262807 3.831123 -0.796679 6 6 0 0.509644 2.825819 -0.441867 7 1 0 0.272107 0.824798 -1.102591 8 1 0 0.432159 -0.323292 1.000340 9 1 0 1.047812 0.907105 3.136992 10 1 0 -0.608074 2.548201 3.656970 11 1 0 0.132464 4.813260 -0.972594 12 1 0 1.568068 2.984869 -0.325599 13 1 0 -1.325019 3.717906 -0.919576 14 1 0 -1.100339 2.671188 1.909004 15 1 0 -1.038218 1.379824 -0.096346 16 1 0 1.803626 0.725627 0.820672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539870 0.000000 3 C 2.592054 1.512122 0.000000 4 C 3.014100 2.534041 1.316156 0.000000 5 C 2.510414 3.714764 4.088732 3.808870 0.000000 6 C 1.510663 2.548230 3.173520 3.296805 1.316513 7 H 1.088717 2.137082 3.486935 4.066130 3.068828 8 H 2.150560 1.088714 2.117571 3.156437 4.579457 9 H 3.534214 2.185333 1.077077 2.063285 5.073596 10 H 4.086297 3.501453 2.083979 1.073656 4.647589 11 H 3.489822 4.571307 4.834238 4.495625 1.073209 12 H 2.198391 2.743794 3.348736 3.685153 2.071271 13 H 2.774283 4.097998 4.423351 3.962510 1.075275 14 H 2.720154 2.826391 2.099537 1.071229 3.060658 15 H 1.084983 2.170806 2.855106 2.921894 2.664695 16 H 2.155249 1.088255 2.129268 3.274348 4.065719 6 7 8 9 10 6 C 0.000000 7 H 2.120629 0.000000 8 H 3.464516 2.401259 0.000000 9 H 4.096257 4.310749 2.541296 0.000000 10 H 4.257561 5.137923 4.047869 2.388627 0.000000 11 H 2.091376 3.993023 5.510577 5.743223 5.206894 12 H 1.076603 2.636122 3.740633 4.071524 4.559290 13 H 2.095236 3.309741 4.806769 5.476009 4.777760 14 H 2.853515 3.789784 3.484413 3.038832 1.820120 15 H 2.146198 1.742853 2.503064 3.876784 3.954429 16 H 2.771137 2.460553 1.735924 2.443261 4.145197 11 12 13 14 15 11 H 0.000000 12 H 2.413001 0.000000 13 H 1.823971 3.043042 0.000000 14 H 3.796298 3.494601 3.024394 0.000000 15 H 3.731862 3.069438 2.495314 2.385981 0.000000 16 H 4.766270 2.544327 4.665899 3.660967 3.056954 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460791 -0.937062 -0.497135 2 6 0 -0.960664 -1.098158 0.072702 3 6 0 -1.759164 0.173798 0.248878 4 6 0 -1.452307 1.372872 -0.198702 5 6 0 2.289663 0.699901 0.029896 6 6 0 1.390080 -0.178229 0.420852 7 1 0 0.869431 -1.935038 -0.646676 8 1 0 -1.524543 -1.759212 -0.583306 9 1 0 -2.684070 0.041403 0.784710 10 1 0 -2.105597 2.209056 -0.035161 11 1 0 2.943118 1.188593 0.727000 12 1 0 1.303390 -0.419871 1.466399 13 1 0 2.407126 0.974048 -1.003188 14 1 0 -0.542626 1.580993 -0.724721 15 1 0 0.425210 -0.466994 -1.474355 16 1 0 -0.901826 -1.611712 1.030354 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6653129 2.4080154 1.8817462 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0584278362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688931284 A.U. after 11 cycles Convg = 0.3558D-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 -0.001997847 -0.000751011 -0.001849399 2 6 0.001106050 -0.001740139 0.000200655 3 6 -0.000307135 0.000172926 0.000988504 4 6 0.000381571 0.000233867 -0.000287105 5 6 -0.000145623 -0.000093108 0.000823551 6 6 0.000057477 0.000908338 -0.000602639 7 1 0.000337411 0.000075637 0.000685136 8 1 0.000082377 0.000369626 -0.000089668 9 1 -0.000256791 -0.000226840 0.000087592 10 1 0.000003945 -0.000157597 0.000037665 11 1 0.000129416 -0.000052982 -0.000134040 12 1 0.000146450 -0.000067204 -0.000096068 13 1 0.000220821 -0.000251809 -0.000195802 14 1 0.000244279 -0.000149408 -0.000188980 15 1 0.000484511 0.000629498 0.000456213 16 1 -0.000486912 0.001100205 0.000164386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997847 RMS 0.000630766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001228344 RMS 0.000317135 Search for a local minimum. Step number 11 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 10 11 DE= -5.39D-05 DEPred=-8.76D-05 R= 6.16D-01 SS= 1.41D+00 RLast= 3.31D-01 DXNew= 1.9724D+00 9.9371D-01 Trust test= 6.16D-01 RLast= 3.31D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.01077 0.02148 0.02155 0.02158 Eigenvalues --- 0.02176 0.02226 0.02941 0.04948 0.05164 Eigenvalues --- 0.05360 0.06598 0.06823 0.10165 0.10639 Eigenvalues --- 0.13288 0.13606 0.15694 0.15983 0.16003 Eigenvalues --- 0.16022 0.16084 0.16169 0.21729 0.21737 Eigenvalues --- 0.23766 0.28363 0.33729 0.34285 0.36998 Eigenvalues --- 0.37132 0.37230 0.37234 0.37235 0.37245 Eigenvalues --- 0.37285 0.37819 0.42815 0.46436 0.46534 Eigenvalues --- 0.47046 0.67858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.77443822D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92665 0.04229 -0.51256 0.06092 0.48271 Iteration 1 RMS(Cart)= 0.04752774 RMS(Int)= 0.00099792 Iteration 2 RMS(Cart)= 0.00139008 RMS(Int)= 0.00002193 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00002192 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90993 0.00123 0.00098 0.00169 0.00267 2.91260 R2 2.85474 0.00057 0.00375 0.00035 0.00410 2.85884 R3 2.05738 -0.00053 -0.00134 -0.00046 -0.00180 2.05557 R4 2.05032 -0.00045 -0.00048 -0.00045 -0.00093 2.04939 R5 2.85750 0.00051 0.00114 0.00076 0.00189 2.85939 R6 2.05737 -0.00038 -0.00105 -0.00038 -0.00143 2.05594 R7 2.05650 -0.00050 -0.00040 -0.00040 -0.00080 2.05570 R8 2.48717 -0.00059 -0.00046 -0.00023 -0.00069 2.48648 R9 2.03538 0.00000 -0.00018 0.00003 -0.00015 2.03523 R10 2.02892 -0.00001 -0.00006 0.00002 -0.00004 2.02887 R11 2.02433 -0.00008 0.00022 -0.00015 0.00007 2.02440 R12 2.48785 -0.00056 -0.00048 -0.00046 -0.00095 2.48690 R13 2.02807 0.00002 0.00002 0.00006 0.00008 2.02815 R14 2.03198 -0.00017 -0.00012 -0.00010 -0.00023 2.03175 R15 2.03449 0.00012 -0.00023 0.00017 -0.00007 2.03442 A1 1.97744 0.00007 -0.00087 0.00020 -0.00062 1.97682 A2 1.87697 -0.00030 0.00170 -0.00207 -0.00039 1.87658 A3 1.92661 -0.00004 -0.00356 0.00040 -0.00310 1.92351 A4 1.88917 0.00006 0.00141 -0.00132 0.00009 1.88926 A5 1.92822 -0.00015 -0.00188 0.00094 -0.00086 1.92735 A6 1.86057 0.00038 0.00357 0.00183 0.00537 1.86593 A7 2.02926 0.00012 -0.00418 0.00240 -0.00175 2.02751 A8 1.89510 -0.00020 0.00103 -0.00100 0.00003 1.89513 A9 1.90192 -0.00009 0.00028 -0.00124 -0.00089 1.90103 A10 1.88331 0.00001 0.00133 -0.00133 0.00000 1.88331 A11 1.89967 -0.00016 -0.00112 0.00004 -0.00103 1.89864 A12 1.84596 0.00035 0.00321 0.00104 0.00426 1.85022 A13 2.21881 -0.00071 -0.00300 0.00037 -0.00259 2.21622 A14 1.99109 0.00040 0.00145 -0.00036 0.00112 1.99221 A15 2.07301 0.00032 0.00157 -0.00007 0.00154 2.07455 A16 2.11283 0.00007 0.00029 0.00010 0.00041 2.11323 A17 2.14358 -0.00036 -0.00180 -0.00006 -0.00183 2.14175 A18 2.02661 0.00029 0.00134 0.00014 0.00151 2.02813 A19 2.12573 0.00000 -0.00035 0.00036 0.00001 2.12574 A20 2.12941 -0.00021 -0.00039 -0.00033 -0.00072 2.12869 A21 2.02802 0.00022 0.00072 0.00002 0.00073 2.02875 A22 2.18332 -0.00024 -0.00237 0.00053 -0.00183 2.18149 A23 2.01292 0.00006 0.00194 -0.00086 0.00110 2.01402 A24 2.08648 0.00018 0.00050 0.00035 0.00087 2.08735 D1 1.14052 0.00010 0.01830 0.00698 0.02526 1.16579 D2 -3.01606 0.00004 0.01794 0.00613 0.02406 -2.99200 D3 -1.01327 0.00030 0.02249 0.00617 0.02864 -0.98463 D4 -3.05567 0.00001 0.02068 0.00407 0.02474 -3.03094 D5 -0.92908 -0.00005 0.02032 0.00321 0.02353 -0.90554 D6 1.07372 0.00022 0.02487 0.00326 0.02812 1.10183 D7 -1.03243 0.00027 0.02397 0.00528 0.02926 -1.00316 D8 1.09417 0.00021 0.02360 0.00443 0.02806 1.12223 D9 3.09696 0.00048 0.02815 0.00447 0.03264 3.12961 D10 -2.45885 0.00004 -0.08367 0.00948 -0.07418 -2.53303 D11 0.71575 0.00000 -0.08833 0.00876 -0.07955 0.63621 D12 1.74435 0.00033 -0.08622 0.01284 -0.07338 1.67097 D13 -1.36424 0.00029 -0.09087 0.01213 -0.07874 -1.44298 D14 -0.28678 -0.00008 -0.09027 0.01089 -0.07940 -0.36618 D15 2.88783 -0.00012 -0.09493 0.01017 -0.08477 2.80306 D16 0.17912 -0.00030 -0.05932 -0.00814 -0.06744 0.11168 D17 -2.98805 -0.00029 -0.05349 -0.01054 -0.06400 -3.05206 D18 -1.95369 -0.00012 -0.05882 -0.00745 -0.06627 -2.01996 D19 1.16232 -0.00011 -0.05299 -0.00984 -0.06283 1.09949 D20 2.33409 -0.00046 -0.06272 -0.00800 -0.07074 2.26334 D21 -0.83309 -0.00045 -0.05689 -0.01040 -0.06730 -0.90040 D22 3.11701 -0.00009 0.00499 -0.00211 0.00287 3.11988 D23 -0.04498 -0.00007 0.00034 0.00887 0.00921 -0.03577 D24 0.00207 -0.00010 -0.00109 0.00039 -0.00070 0.00137 D25 3.12326 -0.00008 -0.00573 0.01137 0.00563 3.12890 D26 -3.11025 0.00012 0.00102 -0.00277 -0.00176 -3.11202 D27 -0.00296 0.00016 0.00585 -0.00205 0.00381 0.00085 D28 0.03953 -0.00026 -0.00387 -0.01054 -0.01441 0.02512 D29 -3.13636 -0.00022 0.00097 -0.00981 -0.00884 3.13799 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.208596 0.001800 NO RMS Displacement 0.047657 0.001200 NO Predicted change in Energy=-1.497327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026969 1.417838 -0.200178 2 6 0 0.732776 0.725566 0.982253 3 6 0 0.435892 1.284651 2.356599 4 6 0 -0.443327 2.215556 2.659400 5 6 0 -0.269161 3.827806 -0.839121 6 6 0 0.494489 2.838756 -0.426192 7 1 0 0.246126 0.840655 -1.095756 8 1 0 0.457089 -0.326881 0.982570 9 1 0 1.010957 0.835323 3.148643 10 1 0 -0.590832 2.529088 3.675582 11 1 0 0.122990 4.812444 -1.008170 12 1 0 1.542038 3.013668 -0.249996 13 1 0 -1.318877 3.694992 -1.029960 14 1 0 -1.039683 2.711070 1.920186 15 1 0 -1.048413 1.390523 -0.062589 16 1 0 1.807629 0.754113 0.817168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541282 0.000000 3 C 2.592696 1.513124 0.000000 4 C 3.005781 2.533004 1.315788 0.000000 5 C 2.510754 3.734324 4.144558 3.856077 0.000000 6 C 1.512834 2.550701 3.187884 3.284624 1.316013 7 H 1.087763 2.137334 3.485958 4.057942 3.042113 8 H 2.151265 1.087955 2.117886 3.175924 4.594281 9 H 3.538667 2.186933 1.076999 2.063818 5.147418 10 H 4.078980 3.501236 2.083867 1.073633 4.708788 11 H 3.490762 4.586523 4.885171 4.529415 1.073253 12 H 2.201043 2.721903 3.317740 3.611543 2.071311 13 H 2.772231 4.132284 4.511955 4.070220 1.075156 14 H 2.702987 2.821977 2.098201 1.071266 3.074829 15 H 1.084492 2.169446 2.840219 2.907926 2.674057 16 H 2.155522 1.087831 2.129080 3.255217 4.062504 6 7 8 9 10 6 C 0.000000 7 H 2.121888 0.000000 8 H 3.465151 2.393133 0.000000 9 H 4.130367 4.312763 2.519794 0.000000 10 H 4.254218 5.130007 4.062882 2.390028 0.000000 11 H 2.090969 3.974662 5.521533 5.821088 5.259352 12 H 1.076568 2.667712 3.722311 4.071607 4.493787 13 H 2.094270 3.255887 4.835265 5.573737 4.902194 14 H 2.806328 3.774607 3.514056 3.038528 1.820989 15 H 2.147122 1.745170 2.511647 3.855030 3.934417 16 H 2.759714 2.470842 1.737775 2.465169 4.132032 11 12 13 14 15 11 H 0.000000 12 H 2.413320 0.000000 13 H 1.824323 3.042594 0.000000 14 H 3.787195 3.386228 3.122405 0.000000 15 H 3.738429 3.062704 2.513869 2.382292 0.000000 16 H 4.758142 2.512960 4.672867 3.626777 3.055481 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457399 -0.924478 -0.490970 2 6 0 -0.962411 -1.096394 0.083604 3 6 0 -1.782064 0.167465 0.226344 4 6 0 -1.458741 1.372086 -0.192762 5 6 0 2.326831 0.670652 0.023492 6 6 0 1.383322 -0.154427 0.424647 7 1 0 0.873555 -1.918603 -0.638475 8 1 0 -1.514263 -1.782586 -0.555339 9 1 0 -2.733316 0.023317 0.710356 10 1 0 -2.124834 2.203219 -0.057764 11 1 0 2.973478 1.171137 0.718642 12 1 0 1.249155 -0.337393 1.477036 13 1 0 2.496325 0.878470 -1.017682 14 1 0 -0.524769 1.587288 -0.671297 15 1 0 0.412152 -0.453468 -1.466790 16 1 0 -0.893494 -1.580804 1.055187 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7727827 2.3687903 1.8646706 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8862479076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688998229 A.U. after 11 cycles Convg = 0.3047D-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 -0.000618600 -0.000260835 -0.000698899 2 6 0.000115302 -0.000605193 0.000232157 3 6 -0.000052409 -0.000137135 0.000067300 4 6 -0.000392685 0.000217310 -0.000030779 5 6 -0.000348057 0.000239607 -0.000286380 6 6 0.000252419 -0.000019097 0.000466337 7 1 0.000213700 -0.000218652 0.000214905 8 1 0.000166847 0.000035981 -0.000089139 9 1 0.000020531 -0.000083121 -0.000005637 10 1 0.000039409 -0.000056806 0.000027825 11 1 0.000077839 -0.000061579 -0.000090030 12 1 0.000089651 -0.000025107 -0.000186513 13 1 -0.000038917 0.000019169 0.000412912 14 1 0.000374848 0.000139092 -0.000063389 15 1 0.000201479 0.000306278 -0.000066163 16 1 -0.000101355 0.000510086 0.000095492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698899 RMS 0.000256128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000372301 RMS 0.000167400 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -6.69D-05 DEPred=-1.50D-05 R= 4.47D+00 SS= 1.41D+00 RLast= 2.66D-01 DXNew= 1.9724D+00 7.9755D-01 Trust test= 4.47D+00 RLast= 2.66D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00338 0.01852 0.02155 0.02159 Eigenvalues --- 0.02174 0.02540 0.03603 0.04919 0.05345 Eigenvalues --- 0.05663 0.06322 0.06643 0.10091 0.10595 Eigenvalues --- 0.13227 0.13629 0.15688 0.15912 0.16003 Eigenvalues --- 0.16023 0.16051 0.16108 0.21676 0.21797 Eigenvalues --- 0.23674 0.27690 0.33726 0.34288 0.36459 Eigenvalues --- 0.37122 0.37230 0.37233 0.37240 0.37271 Eigenvalues --- 0.37288 0.37549 0.42686 0.46318 0.46498 Eigenvalues --- 0.47201 0.69044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.46507531D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56942 0.33439 -0.63045 -1.22138 0.94802 Iteration 1 RMS(Cart)= 0.03450610 RMS(Int)= 0.00061161 Iteration 2 RMS(Cart)= 0.00092771 RMS(Int)= 0.00002892 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00002892 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91260 0.00025 0.00190 0.00215 0.00405 2.91665 R2 2.85884 0.00011 -0.00038 0.00077 0.00039 2.85923 R3 2.05557 -0.00002 -0.00124 0.00045 -0.00079 2.05479 R4 2.04939 -0.00022 -0.00087 -0.00038 -0.00125 2.04815 R5 2.85939 0.00003 -0.00042 0.00144 0.00102 2.86041 R6 2.05594 -0.00008 -0.00091 -0.00006 -0.00097 2.05496 R7 2.05570 -0.00010 -0.00109 0.00038 -0.00071 2.05499 R8 2.48648 0.00018 -0.00238 0.00225 -0.00012 2.48636 R9 2.03523 0.00004 -0.00011 -0.00003 -0.00014 2.03510 R10 2.02887 0.00000 -0.00011 0.00015 0.00004 2.02891 R11 2.02440 -0.00010 -0.00020 -0.00046 -0.00066 2.02374 R12 2.48690 0.00032 -0.00217 0.00193 -0.00024 2.48667 R13 2.02815 -0.00001 -0.00001 0.00005 0.00004 2.02819 R14 2.03175 -0.00004 -0.00034 0.00010 -0.00024 2.03151 R15 2.03442 0.00005 0.00025 0.00014 0.00039 2.03481 A1 1.97682 -0.00006 0.00102 -0.00039 0.00068 1.97750 A2 1.87658 -0.00010 -0.00343 -0.00183 -0.00527 1.87131 A3 1.92351 0.00005 -0.00066 0.00057 -0.00001 1.92350 A4 1.88926 0.00017 -0.00215 0.00014 -0.00203 1.88723 A5 1.92735 -0.00014 -0.00028 0.00084 0.00064 1.92800 A6 1.86593 0.00009 0.00551 0.00063 0.00612 1.87205 A7 2.02751 -0.00022 -0.00037 0.00256 0.00223 2.02975 A8 1.89513 -0.00005 -0.00210 -0.00065 -0.00275 1.89238 A9 1.90103 0.00010 0.00045 -0.00185 -0.00131 1.89972 A10 1.88331 0.00017 -0.00109 -0.00040 -0.00149 1.88182 A11 1.89864 -0.00006 -0.00092 0.00073 -0.00014 1.89850 A12 1.85022 0.00008 0.00432 -0.00064 0.00368 1.85390 A13 2.21622 -0.00016 -0.00434 0.00358 -0.00074 2.21548 A14 1.99221 0.00001 0.00140 -0.00260 -0.00118 1.99103 A15 2.07455 0.00015 0.00291 -0.00096 0.00197 2.07652 A16 2.11323 -0.00001 0.00041 -0.00008 0.00024 2.11348 A17 2.14175 -0.00013 -0.00284 0.00062 -0.00229 2.13945 A18 2.02813 0.00014 0.00264 -0.00070 0.00186 2.02998 A19 2.12574 -0.00003 -0.00007 0.00041 0.00033 2.12607 A20 2.12869 -0.00007 -0.00146 0.00030 -0.00117 2.12752 A21 2.02875 0.00010 0.00153 -0.00068 0.00085 2.02959 A22 2.18149 -0.00023 -0.00104 0.00121 0.00018 2.18168 A23 2.01402 0.00012 -0.00035 -0.00128 -0.00161 2.01241 A24 2.08735 0.00011 0.00142 -0.00003 0.00140 2.08875 D1 1.16579 -0.00010 0.00360 0.01415 0.01773 1.18352 D2 -2.99200 -0.00006 0.00027 0.01491 0.01517 -2.97683 D3 -0.98463 0.00006 0.00455 0.01282 0.01735 -0.96728 D4 -3.03094 0.00001 -0.00077 0.01287 0.01209 -3.01884 D5 -0.90554 0.00005 -0.00410 0.01363 0.00953 -0.89601 D6 1.10183 0.00017 0.00018 0.01153 0.01171 1.11355 D7 -1.00316 0.00009 0.00348 0.01289 0.01639 -0.98677 D8 1.12223 0.00013 0.00016 0.01365 0.01383 1.13606 D9 3.12961 0.00025 0.00444 0.01156 0.01601 -3.13756 D10 -2.53303 0.00023 0.03104 0.00762 0.03867 -2.49436 D11 0.63621 0.00028 0.02758 0.01196 0.03956 0.67577 D12 1.67097 0.00028 0.03615 0.01005 0.04620 1.71717 D13 -1.44298 0.00032 0.03269 0.01439 0.04709 -1.39589 D14 -0.36618 0.00014 0.03095 0.00874 0.03966 -0.32652 D15 2.80306 0.00019 0.02749 0.01308 0.04055 2.84361 D16 0.11168 -0.00025 -0.02358 -0.03804 -0.06158 0.05010 D17 -3.05206 -0.00017 -0.02217 -0.03659 -0.05873 -3.11079 D18 -2.01996 -0.00017 -0.01971 -0.03864 -0.05835 -2.07831 D19 1.09949 -0.00009 -0.01831 -0.03720 -0.05550 1.04398 D20 2.26334 -0.00032 -0.02373 -0.03805 -0.06181 2.20153 D21 -0.90040 -0.00024 -0.02233 -0.03660 -0.05897 -0.95936 D22 3.11988 0.00003 0.00119 0.00848 0.00967 3.12956 D23 -0.03577 -0.00027 0.00332 -0.00558 -0.00226 -0.03803 D24 0.00137 -0.00005 -0.00025 0.00698 0.00673 0.00810 D25 3.12890 -0.00036 0.00188 -0.00707 -0.00519 3.12371 D26 -3.11202 0.00012 -0.00539 0.00441 -0.00098 -3.11300 D27 0.00085 0.00008 -0.00185 -0.00011 -0.00195 -0.00110 D28 0.02512 0.00037 -0.00639 0.01272 0.00632 0.03145 D29 3.13799 0.00032 -0.00285 0.00820 0.00535 -3.13984 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.111613 0.001800 NO RMS Displacement 0.034310 0.001200 NO Predicted change in Energy=-8.874839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033144 1.410780 -0.205525 2 6 0 0.738935 0.727243 0.984769 3 6 0 0.417928 1.274666 2.358982 4 6 0 -0.435569 2.233170 2.648700 5 6 0 -0.281793 3.824995 -0.819730 6 6 0 0.494058 2.832997 -0.438216 7 1 0 0.266126 0.829832 -1.094648 8 1 0 0.479103 -0.328678 0.978146 9 1 0 0.952023 0.792008 3.159953 10 1 0 -0.598852 2.542024 3.663924 11 1 0 0.105002 4.810719 -0.994803 12 1 0 1.547529 3.004469 -0.295950 13 1 0 -1.338081 3.694247 -0.970897 14 1 0 -0.985230 2.762453 1.897307 15 1 0 -1.041979 1.377820 -0.072417 16 1 0 1.814317 0.776422 0.830841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543426 0.000000 3 C 2.596783 1.513663 0.000000 4 C 3.007095 2.532971 1.315723 0.000000 5 C 2.510950 3.727489 4.134972 3.819366 0.000000 6 C 1.513040 2.553244 3.202890 3.279184 1.315887 7 H 1.087346 2.134959 3.485466 4.058865 3.057254 8 H 2.150737 1.087440 2.116875 3.192247 4.589589 9 H 3.543114 2.186555 1.076926 2.064882 5.153561 10 H 4.080658 3.501567 2.083966 1.073654 4.674366 11 H 3.491090 4.582069 4.883592 4.495675 1.073272 12 H 2.200315 2.734927 3.364057 3.632980 2.072204 13 H 2.771330 4.116034 4.475045 4.006339 1.075030 14 H 2.699261 2.819140 2.096547 1.070915 3.001018 15 H 1.083832 2.170840 2.837898 2.916133 2.669275 16 H 2.156163 1.087454 2.129169 3.238628 4.051155 6 7 8 9 10 6 C 0.000000 7 H 2.120266 0.000000 8 H 3.464462 2.384109 0.000000 9 H 4.161993 4.309699 2.497974 0.000000 10 H 4.255193 5.130672 4.076312 2.392019 0.000000 11 H 2.091062 3.985397 5.517779 5.842045 5.229353 12 H 1.076775 2.647444 3.724879 4.146429 4.527848 13 H 2.093378 3.285372 4.825438 5.543598 4.832768 14 H 2.765490 3.775276 3.541782 3.038071 1.821761 15 H 2.147267 1.748252 2.515851 3.842842 3.938525 16 H 2.753741 2.471285 1.739465 2.483658 4.119113 11 12 13 14 15 11 H 0.000000 12 H 2.414916 0.000000 13 H 1.824711 3.042711 0.000000 14 H 3.707870 3.359139 3.036336 0.000000 15 H 3.735125 3.066188 2.502155 2.408370 0.000000 16 H 4.746608 2.510981 4.658065 3.594319 3.055483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454643 -0.935434 -0.488654 2 6 0 -0.967467 -1.093127 0.090052 3 6 0 -1.787628 0.173584 0.208181 4 6 0 -1.436697 1.381588 -0.177435 5 6 0 2.312104 0.676942 0.016272 6 6 0 1.389681 -0.169516 0.421490 7 1 0 0.859243 -1.935406 -0.625312 8 1 0 -1.518766 -1.789203 -0.537701 9 1 0 -2.761724 0.027299 0.643506 10 1 0 -2.100770 2.216677 -0.057578 11 1 0 2.966294 1.174162 0.706721 12 1 0 1.280858 -0.376520 1.472562 13 1 0 2.450843 0.910944 -1.023768 14 1 0 -0.477173 1.595341 -0.602265 15 1 0 0.411472 -0.469597 -1.466317 16 1 0 -0.898094 -1.557924 1.070720 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429729 2.3872050 1.8671916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9539896808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689096329 A.U. after 10 cycles Convg = 0.8621D-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 0.000862111 0.000105535 0.000403279 2 6 -0.000985752 0.000129071 0.000177546 3 6 -0.000161425 -0.000245151 -0.000539599 4 6 0.000286068 0.000643270 0.000062244 5 6 -0.000404414 0.000509881 0.000147680 6 6 0.000411410 -0.000641545 0.000425568 7 1 -0.000346488 -0.000241170 -0.000257989 8 1 0.000406613 -0.000240846 -0.000155525 9 1 0.000149639 0.000080050 0.000089939 10 1 -0.000272563 -0.000311730 0.000049734 11 1 0.000046991 -0.000088427 -0.000183636 12 1 -0.000016371 0.000069369 -0.000286357 13 1 -0.000051175 0.000021176 -0.000005053 14 1 -0.000020229 0.000010811 0.000116325 15 1 -0.000141792 0.000099384 -0.000169963 16 1 0.000237377 0.000100322 0.000125805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985752 RMS 0.000323175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000586484 RMS 0.000174005 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -9.81D-05 DEPred=-8.87D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.9724D+00 5.5300D-01 Trust test= 1.11D+00 RLast= 1.84D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00233 0.01889 0.02157 0.02163 Eigenvalues --- 0.02210 0.02650 0.03542 0.04987 0.05446 Eigenvalues --- 0.05707 0.06548 0.06792 0.10169 0.10631 Eigenvalues --- 0.13284 0.13646 0.15707 0.15980 0.16005 Eigenvalues --- 0.16024 0.16094 0.16156 0.21724 0.21803 Eigenvalues --- 0.23930 0.28063 0.33738 0.34303 0.36561 Eigenvalues --- 0.37119 0.37230 0.37232 0.37241 0.37268 Eigenvalues --- 0.37297 0.37555 0.42673 0.46346 0.46530 Eigenvalues --- 0.47273 0.69448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.52677503D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35219 -0.14364 -0.00531 -0.01288 -0.19036 Iteration 1 RMS(Cart)= 0.03455861 RMS(Int)= 0.00072197 Iteration 2 RMS(Cart)= 0.00093588 RMS(Int)= 0.00001177 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001177 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91665 -0.00029 0.00085 0.00046 0.00131 2.91796 R2 2.85923 -0.00014 -0.00199 -0.00015 -0.00214 2.85710 R3 2.05479 0.00027 0.00057 0.00003 0.00061 2.05539 R4 2.04815 0.00012 0.00017 -0.00029 -0.00012 2.04803 R5 2.86041 -0.00013 -0.00053 -0.00013 -0.00066 2.85975 R6 2.05496 0.00014 0.00027 -0.00019 0.00008 2.05504 R7 2.05499 0.00022 0.00029 0.00003 0.00032 2.05531 R8 2.48636 0.00030 -0.00011 -0.00017 -0.00029 2.48607 R9 2.03510 0.00011 -0.00014 0.00039 0.00025 2.03534 R10 2.02891 0.00000 0.00004 -0.00002 0.00002 2.02893 R11 2.02374 -0.00007 -0.00016 -0.00040 -0.00056 2.02317 R12 2.48667 0.00059 -0.00013 0.00053 0.00040 2.48707 R13 2.02819 -0.00003 0.00002 -0.00010 -0.00009 2.02810 R14 2.03151 0.00005 0.00008 -0.00009 -0.00001 2.03151 R15 2.03481 -0.00004 0.00016 0.00007 0.00022 2.03503 A1 1.97750 0.00008 0.00111 0.00083 0.00191 1.97941 A2 1.87131 0.00020 -0.00297 0.00116 -0.00181 1.86950 A3 1.92350 -0.00003 0.00147 -0.00049 0.00094 1.92444 A4 1.88723 -0.00004 -0.00269 0.00028 -0.00241 1.88482 A5 1.92800 -0.00006 0.00262 -0.00191 0.00068 1.92868 A6 1.87205 -0.00016 0.00021 0.00023 0.00046 1.87251 A7 2.02975 -0.00002 0.00289 -0.00015 0.00273 2.03247 A8 1.89238 0.00007 -0.00143 0.00053 -0.00090 1.89148 A9 1.89972 0.00006 -0.00040 -0.00019 -0.00061 1.89910 A10 1.88182 0.00008 -0.00146 0.00072 -0.00074 1.88108 A11 1.89850 -0.00007 0.00148 -0.00159 -0.00013 1.89837 A12 1.85390 -0.00012 -0.00144 0.00082 -0.00062 1.85328 A13 2.21548 0.00047 0.00112 0.00079 0.00191 2.21739 A14 1.99103 -0.00020 -0.00129 -0.00034 -0.00164 1.98939 A15 2.07652 -0.00027 0.00016 -0.00042 -0.00027 2.07625 A16 2.11348 -0.00012 0.00020 -0.00082 -0.00063 2.11285 A17 2.13945 0.00016 -0.00011 -0.00001 -0.00013 2.13932 A18 2.02998 -0.00003 -0.00009 0.00098 0.00088 2.03086 A19 2.12607 -0.00005 0.00033 -0.00041 -0.00012 2.12595 A20 2.12752 0.00005 0.00020 -0.00044 -0.00028 2.12724 A21 2.02959 0.00000 -0.00052 0.00089 0.00033 2.02993 A22 2.18168 -0.00010 0.00227 -0.00153 0.00072 2.18240 A23 2.01241 0.00019 -0.00231 0.00142 -0.00090 2.01151 A24 2.08875 -0.00009 0.00001 -0.00001 -0.00002 2.08873 D1 1.18352 0.00000 0.00232 0.00661 0.00894 1.19246 D2 -2.97683 0.00014 0.00129 0.00786 0.00916 -2.96767 D3 -0.96728 0.00007 -0.00139 0.00901 0.00762 -0.95965 D4 -3.01884 0.00013 -0.00236 0.00823 0.00588 -3.01297 D5 -0.89601 0.00027 -0.00338 0.00948 0.00609 -0.88992 D6 1.11355 0.00020 -0.00607 0.01062 0.00456 1.11810 D7 -0.98677 0.00004 -0.00300 0.00890 0.00589 -0.98088 D8 1.13606 0.00018 -0.00403 0.01015 0.00611 1.14217 D9 -3.13756 0.00011 -0.00671 0.01129 0.00457 -3.13299 D10 -2.49436 0.00018 0.04610 0.01992 0.06602 -2.42834 D11 0.67577 0.00028 0.04790 0.02531 0.07320 0.74896 D12 1.71717 -0.00009 0.05096 0.01778 0.06874 1.78591 D13 -1.39589 0.00001 0.05275 0.02317 0.07591 -1.31998 D14 -0.32652 0.00015 0.05080 0.01841 0.06922 -0.25730 D15 2.84361 0.00026 0.05259 0.02380 0.07640 2.92001 D16 0.05010 0.00001 -0.01861 -0.00369 -0.02231 0.02779 D17 -3.11079 0.00002 -0.02018 -0.00199 -0.02219 -3.13297 D18 -2.07831 -0.00012 -0.01759 -0.00484 -0.02243 -2.10074 D19 1.04398 -0.00012 -0.01916 -0.00314 -0.02230 1.02168 D20 2.20153 0.00002 -0.01590 -0.00536 -0.02124 2.18028 D21 -0.95936 0.00002 -0.01747 -0.00366 -0.02112 -0.98048 D22 3.12956 -0.00036 0.00084 -0.00743 -0.00659 3.12297 D23 -0.03803 0.00002 -0.00011 -0.00015 -0.00026 -0.03829 D24 0.00810 -0.00036 0.00250 -0.00920 -0.00671 0.00140 D25 3.12371 0.00001 0.00154 -0.00192 -0.00038 3.12333 D26 -3.11300 0.00023 -0.00048 0.01199 0.01152 -3.10148 D27 -0.00110 0.00012 -0.00237 0.00641 0.00404 0.00294 D28 0.03145 0.00006 0.00168 -0.00630 -0.00462 0.02683 D29 -3.13984 -0.00005 -0.00021 -0.01189 -0.01210 3.13124 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.169888 0.001800 NO RMS Displacement 0.034537 0.001200 NO Predicted change in Energy=-3.606207D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042943 1.403451 -0.213096 2 6 0 0.742430 0.730706 0.987917 3 6 0 0.405033 1.278198 2.357783 4 6 0 -0.441204 2.245630 2.638292 5 6 0 -0.286757 3.825948 -0.783919 6 6 0 0.500860 2.823615 -0.456648 7 1 0 0.286380 0.815956 -1.095483 8 1 0 0.491385 -0.327387 0.982164 9 1 0 0.920873 0.786131 3.165145 10 1 0 -0.620501 2.547854 3.652821 11 1 0 0.099276 4.807883 -0.980381 12 1 0 1.562943 2.983601 -0.378652 13 1 0 -1.350421 3.703979 -0.880996 14 1 0 -0.972418 2.784423 1.880840 15 1 0 -1.033105 1.367522 -0.089069 16 1 0 1.818945 0.787658 0.843718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544119 0.000000 3 C 2.599273 1.513313 0.000000 4 C 3.012321 2.533717 1.315572 0.000000 5 C 2.510584 3.712028 4.103644 3.772637 0.000000 6 C 1.511910 2.554485 3.212245 3.286366 1.316099 7 H 1.087667 2.134434 3.486086 4.063795 3.079871 8 H 2.150709 1.087482 2.116055 3.198891 4.579819 9 H 3.544624 2.185231 1.077058 2.064695 5.127764 10 H 4.085968 3.501617 2.083476 1.073664 4.629208 11 H 3.490280 4.572879 4.867803 4.466772 1.073227 12 H 2.198791 2.759763 3.425964 3.696371 2.072481 13 H 2.771278 4.088180 4.410864 3.916484 1.075027 14 H 2.706032 2.820597 2.096082 1.070616 2.942082 15 H 1.083768 2.172086 2.839596 2.925734 2.661524 16 H 2.156441 1.087622 2.128889 3.233335 4.039107 6 7 8 9 10 6 C 0.000000 7 H 2.117736 0.000000 8 H 3.463969 2.380310 0.000000 9 H 4.176738 4.307717 2.487928 0.000000 10 H 4.268633 5.135007 4.078690 2.391094 0.000000 11 H 2.091144 3.997966 5.511472 5.833944 5.205033 12 H 1.076893 2.615749 3.736669 4.218960 4.605440 13 H 2.093407 3.326530 4.807861 5.481229 4.735494 14 H 2.763319 3.783905 3.554391 3.037624 1.822012 15 H 2.146711 1.748753 2.518794 3.840046 3.945271 16 H 2.751985 2.471853 1.739226 2.489088 4.115853 11 12 13 14 15 11 H 0.000000 12 H 2.415037 0.000000 13 H 1.824857 3.042858 0.000000 14 H 3.664629 3.401916 2.935337 0.000000 15 H 3.729987 3.071650 2.487342 2.427309 0.000000 16 H 4.737806 2.526241 4.639445 3.585303 3.056227 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455000 -0.945485 -0.491772 2 6 0 -0.967555 -1.092060 0.090599 3 6 0 -1.783226 0.177469 0.205035 4 6 0 -1.422401 1.387404 -0.164549 5 6 0 2.282641 0.699494 0.014985 6 6 0 1.400799 -0.191632 0.415444 7 1 0 0.849788 -1.949664 -0.628835 8 1 0 -1.523130 -1.788610 -0.532917 9 1 0 -2.764813 0.030956 0.623453 10 1 0 -2.088435 2.222176 -0.053600 11 1 0 2.954668 1.178293 0.701240 12 1 0 1.342310 -0.452357 1.458660 13 1 0 2.377970 0.979249 -1.018616 14 1 0 -0.455629 1.601470 -0.571669 15 1 0 0.414186 -0.479282 -1.469290 16 1 0 -0.898456 -1.553364 1.073118 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6801436 2.4150712 1.8745935 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0495680922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689120998 A.U. after 10 cycles Convg = 0.5271D-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 0.000860702 -0.000081557 0.000466048 2 6 -0.000641364 0.000238078 -0.000109830 3 6 -0.000004653 -0.000348519 -0.000416889 4 6 -0.000182093 0.000200517 0.000190086 5 6 0.000039197 0.000004605 -0.001128964 6 6 0.000295960 -0.000358288 -0.000003788 7 1 -0.000539996 -0.000179099 -0.000174200 8 1 0.000342301 -0.000168415 -0.000154596 9 1 0.000081426 0.000100587 0.000083160 10 1 -0.000037279 -0.000025899 0.000005373 11 1 -0.000049155 0.000089192 0.000343759 12 1 -0.000088357 0.000139231 0.000162098 13 1 -0.000079313 0.000123121 0.000378606 14 1 -0.000058952 0.000052796 0.000146036 15 1 -0.000144954 0.000140940 0.000060999 16 1 0.000206528 0.000072710 0.000152103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128964 RMS 0.000302107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000570711 RMS 0.000177965 Search for a local minimum. Step number 14 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 10 11 12 13 14 DE= -2.47D-05 DEPred=-3.61D-05 R= 6.84D-01 SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.9724D+00 5.5782D-01 Trust test= 6.84D-01 RLast= 1.86D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00219 0.01901 0.02159 0.02176 Eigenvalues --- 0.02223 0.03263 0.03559 0.04995 0.05425 Eigenvalues --- 0.05656 0.06584 0.06832 0.10188 0.10666 Eigenvalues --- 0.13305 0.13659 0.15712 0.15984 0.16005 Eigenvalues --- 0.16024 0.16097 0.16193 0.21779 0.21807 Eigenvalues --- 0.24034 0.28432 0.33741 0.34304 0.36655 Eigenvalues --- 0.37118 0.37230 0.37232 0.37241 0.37269 Eigenvalues --- 0.37298 0.37569 0.42698 0.46447 0.46532 Eigenvalues --- 0.47279 0.69770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.49565393D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.66890 0.56918 -0.36698 -0.04456 0.17346 Iteration 1 RMS(Cart)= 0.00986702 RMS(Int)= 0.00003848 Iteration 2 RMS(Cart)= 0.00005836 RMS(Int)= 0.00000245 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000245 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91796 -0.00027 0.00016 -0.00064 -0.00048 2.91748 R2 2.85710 0.00007 0.00101 -0.00043 0.00059 2.85768 R3 2.05539 0.00012 -0.00024 0.00024 0.00000 2.05539 R4 2.04803 0.00015 -0.00012 0.00031 0.00019 2.04822 R5 2.85975 0.00004 0.00048 -0.00058 -0.00010 2.85965 R6 2.05504 0.00009 -0.00014 0.00008 -0.00006 2.05498 R7 2.05531 0.00019 -0.00012 0.00044 0.00032 2.05563 R8 2.48607 0.00042 0.00032 -0.00029 0.00003 2.48610 R9 2.03534 0.00006 -0.00011 0.00026 0.00015 2.03549 R10 2.02893 0.00000 0.00001 -0.00001 0.00000 2.02893 R11 2.02317 -0.00005 0.00010 -0.00009 0.00001 2.02318 R12 2.48707 0.00032 0.00010 -0.00005 0.00005 2.48711 R13 2.02810 0.00000 0.00003 -0.00004 0.00000 2.02810 R14 2.03151 0.00003 0.00000 0.00004 0.00003 2.03154 R15 2.03503 -0.00005 -0.00005 -0.00008 -0.00013 2.03490 A1 1.97941 0.00010 -0.00068 0.00106 0.00038 1.97979 A2 1.86950 0.00014 0.00010 0.00140 0.00150 1.87100 A3 1.92444 -0.00004 -0.00049 -0.00033 -0.00083 1.92361 A4 1.88482 -0.00007 0.00081 -0.00057 0.00024 1.88507 A5 1.92868 0.00000 -0.00019 -0.00024 -0.00044 1.92824 A6 1.87251 -0.00014 0.00057 -0.00141 -0.00084 1.87167 A7 2.03247 0.00027 -0.00076 0.00044 -0.00032 2.03215 A8 1.89148 0.00002 0.00006 0.00092 0.00098 1.89246 A9 1.89910 -0.00006 -0.00002 0.00012 0.00010 1.89920 A10 1.88108 -0.00010 0.00037 -0.00021 0.00016 1.88124 A11 1.89837 -0.00009 -0.00005 -0.00034 -0.00039 1.89798 A12 1.85328 -0.00007 0.00052 -0.00109 -0.00056 1.85272 A13 2.21739 0.00057 -0.00047 0.00132 0.00085 2.21824 A14 1.98939 -0.00021 0.00023 -0.00039 -0.00016 1.98924 A15 2.07625 -0.00036 0.00025 -0.00092 -0.00067 2.07558 A16 2.11285 -0.00010 0.00025 -0.00070 -0.00044 2.11241 A17 2.13932 0.00021 -0.00019 0.00065 0.00047 2.13979 A18 2.03086 -0.00011 -0.00012 0.00005 -0.00006 2.03080 A19 2.12595 0.00000 0.00008 -0.00022 -0.00015 2.12580 A20 2.12724 0.00004 0.00003 0.00016 0.00018 2.12742 A21 2.02993 -0.00003 -0.00008 0.00012 0.00003 2.02996 A22 2.18240 0.00009 -0.00018 -0.00009 -0.00027 2.18213 A23 2.01151 0.00007 0.00013 0.00069 0.00083 2.01234 A24 2.08873 -0.00016 0.00010 -0.00060 -0.00050 2.08823 D1 1.19246 0.00017 0.00137 0.00819 0.00957 1.20203 D2 -2.96767 0.00024 0.00138 0.00895 0.01033 -2.95735 D3 -0.95965 0.00014 0.00202 0.00822 0.01024 -0.94942 D4 -3.01297 0.00024 0.00205 0.00905 0.01110 -3.00187 D5 -0.88992 0.00031 0.00205 0.00981 0.01186 -0.87806 D6 1.11810 0.00020 0.00269 0.00908 0.01177 1.12987 D7 -0.98088 0.00013 0.00252 0.00799 0.01050 -0.97037 D8 1.14217 0.00020 0.00252 0.00875 0.01127 1.15344 D9 -3.13299 0.00010 0.00316 0.00801 0.01117 -3.12182 D10 -2.42834 0.00003 -0.02297 0.00659 -0.01639 -2.44473 D11 0.74896 -0.00003 -0.02502 0.00674 -0.01827 0.73069 D12 1.78591 -0.00016 -0.02323 0.00458 -0.01865 1.76726 D13 -1.31998 -0.00022 -0.02527 0.00473 -0.02054 -1.34051 D14 -0.25730 0.00005 -0.02428 0.00675 -0.01754 -0.27483 D15 2.92001 -0.00001 -0.02633 0.00690 -0.01942 2.90058 D16 0.02779 0.00010 -0.00728 -0.00546 -0.01274 0.01505 D17 -3.13297 0.00010 -0.00662 -0.00445 -0.01107 3.13914 D18 -2.10074 -0.00003 -0.00712 -0.00681 -0.01392 -2.11466 D19 1.02168 -0.00004 -0.00647 -0.00579 -0.01226 1.00943 D20 2.18028 0.00015 -0.00790 -0.00526 -0.01315 2.16713 D21 -0.98048 0.00014 -0.00725 -0.00424 -0.01149 -0.99197 D22 3.12297 -0.00004 0.00122 0.00104 0.00226 3.12523 D23 -0.03829 0.00001 -0.00079 0.00125 0.00046 -0.03783 D24 0.00140 -0.00004 0.00054 -0.00003 0.00051 0.00191 D25 3.12333 0.00001 -0.00147 0.00018 -0.00129 3.12204 D26 -3.10148 -0.00034 -0.00281 -0.00504 -0.00786 -3.10933 D27 0.00294 -0.00028 -0.00068 -0.00518 -0.00587 -0.00293 D28 0.02683 0.00031 0.00536 0.00000 0.00536 0.03218 D29 3.13124 0.00038 0.00749 -0.00014 0.00735 3.13859 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.038932 0.001800 NO RMS Displacement 0.009884 0.001200 NO Predicted change in Energy=-1.581523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040337 1.405697 -0.210194 2 6 0 0.743804 0.732383 0.987848 3 6 0 0.403292 1.272891 2.359657 4 6 0 -0.438398 2.243274 2.643702 5 6 0 -0.286088 3.824608 -0.798386 6 6 0 0.499357 2.825294 -0.456872 7 1 0 0.276722 0.817519 -1.094042 8 1 0 0.500030 -0.327349 0.978432 9 1 0 0.913906 0.773528 3.165964 10 1 0 -0.618158 2.540356 3.659664 11 1 0 0.099978 4.807614 -0.989338 12 1 0 1.559955 2.988221 -0.366653 13 1 0 -1.349103 3.701861 -0.901598 14 1 0 -0.963925 2.790579 1.888378 15 1 0 -1.035184 1.372082 -0.080195 16 1 0 1.820138 0.796608 0.844069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543866 0.000000 3 C 2.598751 1.513260 0.000000 4 C 3.012548 2.534215 1.315587 0.000000 5 C 2.510708 3.716606 4.118221 3.791014 0.000000 6 C 1.512219 2.554848 3.217455 3.291153 1.316125 7 H 1.087667 2.135340 3.485888 4.063853 3.073557 8 H 2.151185 1.087449 2.116107 3.203416 4.584083 9 H 3.544179 2.185136 1.077136 2.064373 5.144429 10 H 4.086180 3.501757 2.083230 1.073662 4.651214 11 H 3.490511 4.575072 4.878733 4.479360 1.073224 12 H 2.199569 2.754920 3.422425 3.689255 2.072151 13 H 2.771453 4.094882 4.427930 3.940306 1.075045 14 H 2.707479 2.821960 2.096369 1.070623 2.957598 15 H 1.083870 2.171342 2.834066 2.921428 2.663049 16 H 2.156421 1.087793 2.128686 3.229940 4.037652 6 7 8 9 10 6 C 0.000000 7 H 2.118187 0.000000 8 H 3.463994 2.378179 0.000000 9 H 4.184081 4.307620 2.483650 0.000000 10 H 4.275032 5.134851 4.082043 2.390112 0.000000 11 H 2.091080 3.995381 5.513620 5.848322 5.222011 12 H 1.076825 2.624449 3.731716 4.219198 4.599564 13 H 2.093551 3.316590 4.815427 5.499218 4.763243 14 H 2.764525 3.785102 3.562673 3.037592 1.821982 15 H 2.146748 1.748291 2.523022 3.833375 3.940218 16 H 2.748177 2.477669 1.738970 2.492587 4.112605 11 12 13 14 15 11 H 0.000000 12 H 2.414428 0.000000 13 H 1.824890 3.042707 0.000000 14 H 3.671726 3.390310 2.960197 0.000000 15 H 3.730686 3.070620 2.490204 2.427445 0.000000 16 H 4.733763 2.517283 4.640252 3.580155 3.055862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455352 -0.940276 -0.491970 2 6 0 -0.965404 -1.092219 0.092741 3 6 0 -1.788122 0.173219 0.201180 4 6 0 -1.430518 1.385800 -0.162872 5 6 0 2.292703 0.694311 0.013916 6 6 0 1.401870 -0.187259 0.415706 7 1 0 0.853008 -1.942432 -0.635404 8 1 0 -1.518095 -1.795841 -0.525316 9 1 0 -2.772408 0.021518 0.611533 10 1 0 -2.101755 2.216752 -0.054658 11 1 0 2.959717 1.178021 0.701613 12 1 0 1.334786 -0.438419 1.460680 13 1 0 2.392766 0.969728 -1.020422 14 1 0 -0.461415 1.606335 -0.560915 15 1 0 0.410585 -0.469819 -1.467387 16 1 0 -0.892478 -1.547302 1.078070 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7051496 2.4017106 1.8688499 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9610287703 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689140557 A.U. after 9 cycles Convg = 0.8782D-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 0.000638377 -0.000081348 0.000267305 2 6 -0.000465402 0.000213233 -0.000138954 3 6 0.000090693 -0.000340227 -0.000297979 4 6 -0.000058486 0.000315764 0.000145246 5 6 -0.000148688 0.000249597 -0.000025178 6 6 0.000238347 -0.000357318 0.000084997 7 1 -0.000367686 -0.000204774 -0.000094554 8 1 0.000226994 -0.000118319 -0.000170652 9 1 0.000069972 0.000093343 0.000030470 10 1 -0.000097214 -0.000045571 0.000004185 11 1 -0.000004205 -0.000010365 -0.000083908 12 1 -0.000026384 0.000050184 0.000034323 13 1 -0.000020824 0.000038994 0.000037000 14 1 -0.000113086 0.000018387 0.000044494 15 1 -0.000102578 0.000140867 0.000008892 16 1 0.000140169 0.000037553 0.000154313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638377 RMS 0.000193262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000426694 RMS 0.000115029 Search for a local minimum. Step number 15 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 10 11 12 13 14 15 DE= -1.96D-05 DEPred=-1.58D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 6.52D-02 DXNew= 1.9724D+00 1.9565D-01 Trust test= 1.24D+00 RLast= 6.52D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00228 0.01231 0.02162 0.02185 Eigenvalues --- 0.02288 0.03473 0.04424 0.04942 0.05359 Eigenvalues --- 0.05641 0.06166 0.06646 0.10117 0.10617 Eigenvalues --- 0.13297 0.13680 0.15730 0.15876 0.16006 Eigenvalues --- 0.16032 0.16042 0.16114 0.21767 0.21932 Eigenvalues --- 0.23341 0.28464 0.33742 0.34301 0.36509 Eigenvalues --- 0.37123 0.37229 0.37232 0.37238 0.37277 Eigenvalues --- 0.37291 0.37589 0.43426 0.46321 0.46510 Eigenvalues --- 0.47361 0.68014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.05685881D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77258 -0.43774 -0.51806 0.23168 -0.04846 Iteration 1 RMS(Cart)= 0.00983736 RMS(Int)= 0.00004347 Iteration 2 RMS(Cart)= 0.00006279 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91748 -0.00035 -0.00054 -0.00029 -0.00084 2.91664 R2 2.85768 -0.00002 -0.00014 0.00038 0.00024 2.85792 R3 2.05539 0.00011 0.00026 -0.00012 0.00014 2.05553 R4 2.04822 0.00010 0.00029 -0.00003 0.00026 2.04848 R5 2.85965 -0.00003 -0.00039 0.00024 -0.00016 2.85949 R6 2.05498 0.00007 0.00009 -0.00012 -0.00003 2.05495 R7 2.05563 0.00012 0.00045 -0.00001 0.00044 2.05607 R8 2.48610 0.00043 -0.00008 0.00083 0.00075 2.48685 R9 2.03549 0.00001 0.00021 -0.00010 0.00011 2.03560 R10 2.02893 0.00001 -0.00001 0.00003 0.00002 2.02895 R11 2.02318 0.00003 -0.00005 0.00015 0.00010 2.02329 R12 2.48711 0.00033 0.00017 0.00033 0.00050 2.48761 R13 2.02810 0.00000 -0.00003 0.00005 0.00002 2.02812 R14 2.03154 0.00001 0.00006 -0.00010 -0.00004 2.03150 R15 2.03490 -0.00002 -0.00010 0.00003 -0.00007 2.03483 A1 1.97979 -0.00012 0.00078 -0.00130 -0.00053 1.97926 A2 1.87100 0.00012 0.00150 0.00052 0.00202 1.87302 A3 1.92361 0.00004 -0.00047 0.00000 -0.00047 1.92315 A4 1.88507 0.00008 -0.00024 0.00188 0.00164 1.88671 A5 1.92824 0.00001 -0.00027 -0.00095 -0.00121 1.92703 A6 1.87167 -0.00012 -0.00136 0.00001 -0.00135 1.87032 A7 2.03215 -0.00008 0.00017 -0.00126 -0.00109 2.03106 A8 1.89246 0.00004 0.00096 0.00005 0.00101 1.89347 A9 1.89920 0.00007 0.00007 0.00071 0.00078 1.89999 A10 1.88124 0.00007 0.00015 0.00090 0.00105 1.88229 A11 1.89798 -0.00002 -0.00037 -0.00061 -0.00097 1.89701 A12 1.85272 -0.00008 -0.00111 0.00034 -0.00077 1.85195 A13 2.21824 0.00022 0.00131 -0.00016 0.00115 2.21939 A14 1.98924 -0.00007 -0.00040 0.00022 -0.00018 1.98906 A15 2.07558 -0.00015 -0.00089 -0.00005 -0.00095 2.07464 A16 2.11241 -0.00002 -0.00058 0.00019 -0.00038 2.11202 A17 2.13979 0.00010 0.00065 -0.00002 0.00063 2.14042 A18 2.03080 -0.00008 -0.00002 -0.00020 -0.00022 2.03058 A19 2.12580 0.00000 -0.00022 0.00015 -0.00008 2.12572 A20 2.12742 0.00003 0.00023 -0.00019 0.00002 2.12745 A21 2.02996 -0.00003 0.00002 0.00005 0.00005 2.03001 A22 2.18213 0.00005 -0.00009 0.00002 -0.00007 2.18206 A23 2.01234 0.00002 0.00069 -0.00005 0.00064 2.01298 A24 2.08823 -0.00007 -0.00061 0.00006 -0.00054 2.08769 D1 1.20203 0.00005 0.00836 0.00726 0.01562 1.21765 D2 -2.95735 0.00011 0.00943 0.00761 0.01704 -2.94031 D3 -0.94942 0.00008 0.00867 0.00841 0.01708 -0.93233 D4 -3.00187 0.00015 0.00952 0.00917 0.01869 -2.98318 D5 -0.87806 0.00021 0.01060 0.00952 0.02011 -0.85795 D6 1.12987 0.00018 0.00983 0.01032 0.02016 1.15003 D7 -0.97037 0.00010 0.00850 0.00948 0.01798 -0.95239 D8 1.15344 0.00016 0.00958 0.00982 0.01940 1.17284 D9 -3.12182 0.00013 0.00881 0.01063 0.01944 -3.10237 D10 -2.44473 0.00006 -0.00123 0.00573 0.00450 -2.44023 D11 0.73069 0.00006 -0.00071 0.00429 0.00358 0.73426 D12 1.76726 -0.00007 -0.00341 0.00461 0.00120 1.76845 D13 -1.34051 -0.00007 -0.00289 0.00317 0.00028 -1.34024 D14 -0.27483 0.00003 -0.00148 0.00402 0.00254 -0.27229 D15 2.90058 0.00003 -0.00096 0.00258 0.00162 2.90220 D16 0.01505 0.00007 -0.00930 0.00150 -0.00780 0.00725 D17 3.13914 0.00007 -0.00832 0.00255 -0.00578 3.13336 D18 -2.11466 0.00002 -0.01079 0.00159 -0.00920 -2.12386 D19 1.00943 0.00002 -0.00981 0.00264 -0.00717 1.00225 D20 2.16713 0.00009 -0.00938 0.00103 -0.00835 2.15878 D21 -0.99197 0.00009 -0.00840 0.00208 -0.00633 -0.99830 D22 3.12523 -0.00009 -0.00209 0.00324 0.00115 3.12637 D23 -0.03783 0.00006 0.00113 0.00156 0.00269 -0.03514 D24 0.00191 -0.00009 -0.00312 0.00214 -0.00097 0.00093 D25 3.12204 0.00006 0.00010 0.00047 0.00057 3.12261 D26 -3.10933 0.00007 -0.00212 0.00407 0.00195 -3.10738 D27 -0.00293 0.00007 -0.00264 0.00557 0.00293 0.00000 D28 0.03218 0.00004 0.00074 0.00162 0.00236 0.03454 D29 3.13859 0.00004 0.00021 0.00312 0.00334 -3.14126 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.032661 0.001800 NO RMS Displacement 0.009843 0.001200 NO Predicted change in Energy=-9.839568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039126 1.406375 -0.208357 2 6 0 0.747271 0.736089 0.988054 3 6 0 0.400247 1.271130 2.360283 4 6 0 -0.444028 2.239357 2.645843 5 6 0 -0.282104 3.825443 -0.800026 6 6 0 0.502305 2.823231 -0.463653 7 1 0 0.264194 0.812914 -1.091719 8 1 0 0.514292 -0.326021 0.975745 9 1 0 0.909850 0.770799 3.166709 10 1 0 -0.626620 2.532090 3.662574 11 1 0 0.106812 4.805673 -0.999338 12 1 0 1.564298 2.982248 -0.383937 13 1 0 -1.346887 3.707897 -0.890017 14 1 0 -0.969890 2.788064 1.891696 15 1 0 -1.035679 1.379136 -0.070049 16 1 0 1.823478 0.810742 0.846630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543422 0.000000 3 C 2.597423 1.513178 0.000000 4 C 3.012267 2.535207 1.315982 0.000000 5 C 2.511007 3.714963 4.120397 3.796828 0.000000 6 C 1.512346 2.554138 3.223979 3.302335 1.316387 7 H 1.087740 2.136520 3.484937 4.062719 3.075526 8 H 2.151529 1.087432 2.116800 3.207612 4.585005 9 H 3.543048 2.184989 1.077196 2.064207 5.146513 10 H 4.085897 3.502321 2.083372 1.073673 4.658997 11 H 3.490768 4.573994 4.885299 4.491853 1.073234 12 H 2.200081 2.755925 3.437103 3.710098 2.072030 13 H 2.771768 4.091979 4.422077 3.933710 1.075025 14 H 2.708764 2.824149 2.097126 1.070676 2.965564 15 H 1.084009 2.170715 2.824901 2.909657 2.661797 16 H 2.156778 1.088024 2.128071 3.227955 4.029067 6 7 8 9 10 6 C 0.000000 7 H 2.119560 0.000000 8 H 3.462629 2.373632 0.000000 9 H 4.190238 4.307303 2.481896 0.000000 10 H 4.287771 5.133460 4.085282 2.389303 0.000000 11 H 2.091280 3.996927 5.513735 5.855000 5.238370 12 H 1.076787 2.626259 3.727720 4.233898 4.623528 13 H 2.093784 3.319215 4.818460 5.493309 4.756826 14 H 2.777816 3.784831 3.569215 3.037835 1.821913 15 H 2.146096 1.747594 2.530545 3.825149 3.927991 16 H 2.740885 2.487684 1.738640 2.493808 4.110421 11 12 13 14 15 11 H 0.000000 12 H 2.414096 0.000000 13 H 1.824913 3.042644 0.000000 14 H 3.686205 3.411498 2.954005 0.000000 15 H 3.729614 3.070566 2.488438 2.416165 0.000000 16 H 4.723771 2.509364 4.632566 3.578390 3.055839 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455406 -0.934448 -0.497721 2 6 0 -0.961146 -1.093060 0.094202 3 6 0 -1.789568 0.168582 0.202296 4 6 0 -1.437879 1.383945 -0.159667 5 6 0 2.292393 0.698418 0.016462 6 6 0 1.407287 -0.191657 0.412981 7 1 0 0.852751 -1.934110 -0.658880 8 1 0 -1.513028 -1.802750 -0.517578 9 1 0 -2.773221 0.012300 0.612604 10 1 0 -2.113719 2.211021 -0.050306 11 1 0 2.964850 1.172891 0.705308 12 1 0 1.349417 -0.456901 1.454983 13 1 0 2.381667 0.990494 -1.014266 14 1 0 -0.470297 1.610512 -0.558165 15 1 0 0.404053 -0.450659 -1.466425 16 1 0 -0.881434 -1.543479 1.081402 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7093591 2.3964658 1.8666549 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9048794333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689155320 A.U. after 10 cycles Convg = 0.4589D-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 0.000255117 0.000069945 0.000185379 2 6 -0.000241524 0.000131209 -0.000098756 3 6 -0.000066500 0.000034172 0.000023892 4 6 0.000165445 -0.000137453 -0.000037913 5 6 0.000044765 -0.000005651 0.000120700 6 6 -0.000049593 -0.000109998 0.000000882 7 1 -0.000108335 -0.000028706 -0.000023156 8 1 0.000081598 -0.000062067 -0.000058756 9 1 0.000059361 0.000088415 -0.000004971 10 1 -0.000079879 -0.000031112 -0.000017704 11 1 -0.000023057 0.000007928 0.000033717 12 1 0.000026193 -0.000049019 -0.000089450 13 1 -0.000010733 0.000003958 -0.000105344 14 1 -0.000029026 0.000037608 -0.000001542 15 1 -0.000031054 0.000042171 -0.000003044 16 1 0.000007221 0.000008602 0.000076066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255117 RMS 0.000086088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000170300 RMS 0.000052815 Search for a local minimum. Step number 16 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 10 11 12 13 14 15 16 DE= -1.48D-05 DEPred=-9.84D-06 R= 1.50D+00 SS= 1.41D+00 RLast= 5.92D-02 DXNew= 1.9724D+00 1.7769D-01 Trust test= 1.50D+00 RLast= 5.92D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00226 0.00756 0.02162 0.02192 Eigenvalues --- 0.02420 0.03478 0.04674 0.04918 0.05325 Eigenvalues --- 0.05632 0.06008 0.06653 0.10095 0.10596 Eigenvalues --- 0.13303 0.13685 0.15744 0.15852 0.16009 Eigenvalues --- 0.16027 0.16054 0.16162 0.21746 0.21923 Eigenvalues --- 0.23511 0.28587 0.33767 0.34302 0.36188 Eigenvalues --- 0.37121 0.37231 0.37235 0.37257 0.37273 Eigenvalues --- 0.37297 0.37568 0.43465 0.46246 0.46629 Eigenvalues --- 0.47299 0.69141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.66413772D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24917 0.02499 -0.05861 -0.35805 0.14250 Iteration 1 RMS(Cart)= 0.00997041 RMS(Int)= 0.00004814 Iteration 2 RMS(Cart)= 0.00006866 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91664 -0.00017 -0.00064 0.00010 -0.00053 2.91611 R2 2.85792 -0.00014 -0.00030 -0.00008 -0.00038 2.85754 R3 2.05553 0.00001 0.00028 -0.00022 0.00006 2.05559 R4 2.04848 0.00003 0.00027 -0.00012 0.00015 2.04863 R5 2.85949 -0.00005 -0.00035 0.00024 -0.00011 2.85938 R6 2.05495 0.00004 0.00013 -0.00001 0.00012 2.05507 R7 2.05607 0.00000 0.00037 -0.00027 0.00009 2.05616 R8 2.48685 -0.00015 0.00015 -0.00036 -0.00021 2.48663 R9 2.03560 -0.00002 0.00014 -0.00016 -0.00001 2.03559 R10 2.02895 -0.00001 0.00000 -0.00004 -0.00003 2.02891 R11 2.02329 0.00003 0.00000 0.00008 0.00008 2.02337 R12 2.48761 -0.00001 0.00026 -0.00021 0.00005 2.48766 R13 2.02812 -0.00001 -0.00002 0.00000 -0.00002 2.02810 R14 2.03150 0.00002 0.00003 -0.00001 0.00002 2.03153 R15 2.03483 0.00001 -0.00006 0.00007 0.00001 2.03484 A1 1.97926 -0.00009 0.00029 -0.00088 -0.00059 1.97867 A2 1.87302 0.00008 0.00127 -0.00004 0.00123 1.87425 A3 1.92315 0.00002 -0.00014 0.00031 0.00017 1.92331 A4 1.88671 0.00000 0.00024 0.00030 0.00054 1.88725 A5 1.92703 0.00004 -0.00037 -0.00005 -0.00042 1.92661 A6 1.87032 -0.00004 -0.00134 0.00044 -0.00091 1.86941 A7 2.03106 -0.00007 -0.00009 -0.00037 -0.00047 2.03059 A8 1.89347 0.00005 0.00072 0.00005 0.00077 1.89423 A9 1.89999 0.00003 0.00028 0.00006 0.00033 1.90032 A10 1.88229 0.00003 0.00036 0.00036 0.00072 1.88301 A11 1.89701 0.00000 -0.00036 -0.00045 -0.00081 1.89620 A12 1.85195 -0.00004 -0.00100 0.00044 -0.00056 1.85139 A13 2.21939 -0.00007 0.00104 -0.00080 0.00024 2.21962 A14 1.98906 0.00006 -0.00027 0.00046 0.00019 1.98925 A15 2.07464 0.00001 -0.00076 0.00034 -0.00042 2.07422 A16 2.11202 0.00003 -0.00039 0.00037 -0.00002 2.11201 A17 2.14042 0.00002 0.00058 -0.00017 0.00041 2.14083 A18 2.03058 -0.00005 -0.00015 -0.00024 -0.00039 2.03019 A19 2.12572 0.00000 -0.00013 0.00014 0.00001 2.12573 A20 2.12745 0.00003 0.00016 -0.00002 0.00014 2.12759 A21 2.03001 -0.00003 -0.00003 -0.00012 -0.00015 2.02987 A22 2.18206 0.00006 0.00004 0.00028 0.00032 2.18238 A23 2.01298 -0.00006 0.00042 -0.00060 -0.00018 2.01280 A24 2.08769 0.00000 -0.00048 0.00035 -0.00013 2.08756 D1 1.21765 0.00003 0.00592 0.00217 0.00809 1.22574 D2 -2.94031 0.00006 0.00689 0.00242 0.00931 -2.93099 D3 -0.93233 0.00006 0.00623 0.00300 0.00923 -0.92310 D4 -2.98318 0.00003 0.00724 0.00199 0.00923 -2.97394 D5 -0.85795 0.00006 0.00822 0.00224 0.01046 -0.84749 D6 1.15003 0.00006 0.00756 0.00282 0.01038 1.16041 D7 -0.95239 0.00003 0.00629 0.00265 0.00894 -0.94345 D8 1.17284 0.00006 0.00727 0.00290 0.01017 1.18300 D9 -3.10237 0.00006 0.00661 0.00348 0.01009 -3.09228 D10 -2.44023 0.00003 0.00535 0.00705 0.01240 -2.42783 D11 0.73426 0.00004 0.00602 0.00618 0.01220 0.74646 D12 1.76845 -0.00001 0.00342 0.00744 0.01086 1.77931 D13 -1.34024 -0.00001 0.00409 0.00656 0.01065 -1.32958 D14 -0.27229 0.00002 0.00509 0.00677 0.01186 -0.26043 D15 2.90220 0.00002 0.00577 0.00589 0.01166 2.91386 D16 0.00725 0.00006 -0.00147 0.00636 0.00488 0.01214 D17 3.13336 0.00006 -0.00089 0.00647 0.00559 3.13895 D18 -2.12386 0.00002 -0.00263 0.00626 0.00363 -2.12023 D19 1.00225 0.00002 -0.00205 0.00638 0.00434 1.00659 D20 2.15878 0.00005 -0.00146 0.00579 0.00433 2.16311 D21 -0.99830 0.00005 -0.00088 0.00591 0.00503 -0.99326 D22 3.12637 -0.00007 -0.00189 -0.00005 -0.00195 3.12442 D23 -0.03514 0.00000 0.00106 -0.00267 -0.00161 -0.03674 D24 0.00093 -0.00007 -0.00251 -0.00018 -0.00269 -0.00175 D25 3.12261 0.00000 0.00045 -0.00279 -0.00234 3.12027 D26 -3.10738 -0.00003 0.00095 -0.00387 -0.00292 -3.11030 D27 0.00000 -0.00004 0.00027 -0.00298 -0.00271 -0.00271 D28 0.03454 -0.00008 0.00016 -0.00209 -0.00193 0.03261 D29 -3.14126 -0.00009 -0.00053 -0.00120 -0.00172 3.14020 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.042341 0.001800 NO RMS Displacement 0.009981 0.001200 NO Predicted change in Energy=-4.191973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038833 1.405732 -0.208284 2 6 0 0.749003 0.738639 0.988347 3 6 0 0.399644 1.273741 2.359894 4 6 0 -0.451666 2.235802 2.644894 5 6 0 -0.277832 3.826573 -0.795347 6 6 0 0.505747 2.819878 -0.470523 7 1 0 0.257452 0.807995 -1.090422 8 1 0 0.521065 -0.324634 0.976596 9 1 0 0.914635 0.779650 3.166735 10 1 0 -0.636333 2.527789 3.661445 11 1 0 0.113420 4.805205 -0.997861 12 1 0 1.569659 2.973018 -0.406342 13 1 0 -1.344340 3.714820 -0.871349 14 1 0 -0.982064 2.780200 1.890739 15 1 0 -1.035629 1.383072 -0.065930 16 1 0 1.825067 0.817689 0.847845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543140 0.000000 3 C 2.596757 1.513118 0.000000 4 C 3.011682 2.535202 1.315871 0.000000 5 C 2.511054 3.710969 4.114787 3.794210 0.000000 6 C 1.512147 2.553239 3.226927 3.311133 1.316412 7 H 1.087773 2.137221 3.484511 4.061288 3.079839 8 H 2.151895 1.087494 2.117323 3.207063 4.583725 9 H 3.542564 2.185061 1.077188 2.063849 5.138464 10 H 4.085299 3.502237 2.083248 1.073655 4.656003 11 H 3.490761 4.570114 4.881361 4.493419 1.073224 12 H 2.199782 2.758819 3.450875 3.733535 2.071981 13 H 2.772131 4.086344 4.409227 3.917694 1.075038 14 H 2.708744 2.824690 2.097294 1.070720 2.967474 15 H 1.084088 2.170646 2.820742 2.901159 2.660265 16 H 2.156812 1.088073 2.127465 3.228613 4.021896 6 7 8 9 10 6 C 0.000000 7 H 2.119811 0.000000 8 H 3.461552 2.371688 0.000000 9 H 4.190390 4.307677 2.484159 0.000000 10 H 4.296839 5.131938 4.084642 2.388771 0.000000 11 H 2.091298 4.000874 5.511796 5.847299 5.240028 12 H 1.076792 2.622437 3.726469 4.243442 4.648820 13 H 2.093897 3.326163 4.817865 5.479445 4.738834 14 H 2.791185 3.783294 3.568620 3.037735 1.821714 15 H 2.145682 1.747099 2.535037 3.823319 3.919584 16 H 2.736323 2.492868 1.738361 2.491503 4.110873 11 12 13 14 15 11 H 0.000000 12 H 2.414008 0.000000 13 H 1.824831 3.042679 0.000000 14 H 3.693879 3.438757 2.938348 0.000000 15 H 3.728244 3.071048 2.486172 2.404868 0.000000 16 H 4.715575 2.506723 4.625380 3.580372 3.055851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455694 -0.931338 -0.503197 2 6 0 -0.957935 -1.093720 0.093934 3 6 0 -1.787912 0.166393 0.206989 4 6 0 -1.441790 1.381976 -0.159168 5 6 0 2.287206 0.704861 0.020071 6 6 0 1.411961 -0.197794 0.410070 7 1 0 0.851834 -1.929428 -0.676806 8 1 0 -1.511066 -1.804465 -0.515598 9 1 0 -2.767753 0.009034 0.625896 10 1 0 -2.119185 2.207385 -0.047037 11 1 0 2.961725 1.173855 0.710636 12 1 0 1.366359 -0.481024 1.447944 13 1 0 2.365412 1.013986 -1.006590 14 1 0 -0.477487 1.610851 -0.564355 15 1 0 0.400512 -0.438008 -1.466953 16 1 0 -0.873702 -1.544459 1.080667 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7013612 2.3979820 1.8677572 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9094399708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689159551 A.U. after 10 cycles Convg = 0.4416D-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 -0.000024192 0.000065974 -0.000069249 2 6 0.000047844 0.000089683 -0.000043255 3 6 0.000027198 -0.000021248 0.000066520 4 6 0.000052447 -0.000028736 -0.000028934 5 6 0.000070798 -0.000025919 0.000192690 6 6 -0.000114288 -0.000011188 -0.000034903 7 1 0.000018460 -0.000012227 0.000033210 8 1 -0.000015466 0.000008238 0.000017140 9 1 -0.000020178 -0.000027632 -0.000015879 10 1 -0.000003382 0.000039313 -0.000011436 11 1 -0.000003575 -0.000012205 -0.000072478 12 1 0.000021950 -0.000028768 0.000015504 13 1 -0.000000628 0.000000746 -0.000054227 14 1 -0.000057571 -0.000031312 -0.000004485 15 1 0.000025781 0.000001029 0.000017627 16 1 -0.000025200 -0.000005748 -0.000007845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192690 RMS 0.000047962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000097735 RMS 0.000035136 Search for a local minimum. Step number 17 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 10 11 12 13 14 15 16 17 DE= -4.23D-06 DEPred=-4.19D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 4.26D-02 DXNew= 1.9724D+00 1.2782D-01 Trust test= 1.01D+00 RLast= 4.26D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00203 0.00628 0.02162 0.02195 Eigenvalues --- 0.02708 0.03486 0.04784 0.04934 0.05399 Eigenvalues --- 0.05668 0.06192 0.06675 0.10198 0.10592 Eigenvalues --- 0.13319 0.13731 0.15706 0.15909 0.16010 Eigenvalues --- 0.16025 0.16092 0.16185 0.21711 0.21904 Eigenvalues --- 0.23967 0.28791 0.33778 0.34302 0.36227 Eigenvalues --- 0.37123 0.37231 0.37234 0.37257 0.37276 Eigenvalues --- 0.37302 0.37560 0.43117 0.46320 0.46659 Eigenvalues --- 0.47350 0.69750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.25600801D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07745 0.05581 -0.40643 0.18267 0.09051 Iteration 1 RMS(Cart)= 0.00325288 RMS(Int)= 0.00000686 Iteration 2 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91611 -0.00003 -0.00014 0.00000 -0.00014 2.91597 R2 2.85754 -0.00009 0.00004 -0.00025 -0.00022 2.85733 R3 2.05559 -0.00002 -0.00003 -0.00001 -0.00004 2.05556 R4 2.04863 -0.00002 0.00001 -0.00006 -0.00005 2.04858 R5 2.85938 -0.00002 0.00006 -0.00007 -0.00001 2.85937 R6 2.05507 0.00000 0.00001 0.00002 0.00003 2.05510 R7 2.05616 -0.00002 -0.00005 -0.00004 -0.00009 2.05607 R8 2.48663 -0.00002 0.00010 -0.00020 -0.00010 2.48654 R9 2.03559 -0.00001 -0.00005 0.00002 -0.00003 2.03556 R10 2.02891 0.00000 0.00000 -0.00001 -0.00001 2.02891 R11 2.02337 0.00002 0.00007 -0.00002 0.00004 2.02341 R12 2.48766 -0.00008 0.00002 -0.00021 -0.00019 2.48747 R13 2.02810 0.00000 0.00001 -0.00001 0.00000 2.02810 R14 2.03153 0.00000 -0.00001 0.00003 0.00002 2.03155 R15 2.03484 0.00002 0.00001 0.00004 0.00004 2.03488 A1 1.97867 -0.00009 -0.00039 -0.00016 -0.00055 1.97812 A2 1.87425 -0.00001 0.00012 -0.00018 -0.00006 1.87419 A3 1.92331 0.00002 0.00009 0.00007 0.00016 1.92348 A4 1.88725 0.00003 0.00041 -0.00019 0.00023 1.88748 A5 1.92661 0.00004 -0.00014 0.00038 0.00024 1.92685 A6 1.86941 0.00000 -0.00006 0.00007 0.00001 1.86942 A7 2.03059 0.00000 -0.00034 0.00035 0.00001 2.03061 A8 1.89423 0.00002 0.00001 0.00020 0.00021 1.89444 A9 1.90032 -0.00002 0.00016 -0.00027 -0.00011 1.90021 A10 1.88301 -0.00003 0.00022 -0.00040 -0.00018 1.88282 A11 1.89620 0.00002 -0.00007 0.00015 0.00008 1.89628 A12 1.85139 0.00000 0.00006 -0.00006 0.00000 1.85139 A13 2.21962 -0.00010 -0.00023 -0.00018 -0.00042 2.21921 A14 1.98925 0.00003 0.00018 -0.00002 0.00016 1.98942 A15 2.07422 0.00007 0.00005 0.00020 0.00024 2.07446 A16 2.11201 0.00004 0.00013 0.00014 0.00026 2.11227 A17 2.14083 -0.00001 0.00000 0.00002 0.00002 2.14085 A18 2.03019 -0.00003 -0.00012 -0.00015 -0.00027 2.02992 A19 2.12573 0.00001 0.00004 -0.00001 0.00004 2.12577 A20 2.12759 0.00001 -0.00001 0.00011 0.00010 2.12769 A21 2.02987 -0.00002 -0.00004 -0.00010 -0.00014 2.02972 A22 2.18238 0.00007 0.00002 0.00032 0.00035 2.18273 A23 2.01280 -0.00007 -0.00007 -0.00031 -0.00038 2.01241 A24 2.08756 0.00000 0.00006 -0.00002 0.00004 2.08760 D1 1.22574 0.00003 -0.00071 0.00086 0.00014 1.22588 D2 -2.93099 0.00001 -0.00066 0.00073 0.00007 -2.93092 D3 -0.92310 0.00001 -0.00049 0.00062 0.00012 -0.92297 D4 -2.97394 0.00001 -0.00036 0.00041 0.00005 -2.97389 D5 -0.84749 -0.00001 -0.00030 0.00028 -0.00002 -0.84751 D6 1.16041 0.00000 -0.00014 0.00017 0.00003 1.16044 D7 -0.94345 0.00002 -0.00031 0.00042 0.00011 -0.94334 D8 1.18300 0.00000 -0.00026 0.00030 0.00004 1.18304 D9 -3.09228 0.00001 -0.00009 0.00018 0.00009 -3.09219 D10 -2.42783 -0.00001 0.00006 0.00084 0.00091 -2.42692 D11 0.74646 -0.00001 -0.00021 0.00101 0.00080 0.74726 D12 1.77931 0.00003 -0.00013 0.00129 0.00117 1.78048 D13 -1.32958 0.00003 -0.00040 0.00146 0.00106 -1.32852 D14 -0.26043 -0.00002 -0.00022 0.00111 0.00090 -0.25954 D15 2.91386 -0.00002 -0.00049 0.00128 0.00079 2.91465 D16 0.01214 0.00003 0.00484 0.00075 0.00559 0.01773 D17 3.13895 0.00001 0.00470 0.00030 0.00499 -3.13924 D18 -2.12023 0.00002 0.00489 0.00056 0.00545 -2.11477 D19 1.00659 0.00001 0.00475 0.00011 0.00486 1.01145 D20 2.16311 0.00002 0.00474 0.00077 0.00551 2.16862 D21 -0.99326 0.00001 0.00460 0.00032 0.00491 -0.98835 D22 3.12442 0.00001 -0.00002 0.00024 0.00022 3.12464 D23 -0.03674 0.00005 0.00013 0.00072 0.00085 -0.03589 D24 -0.00175 0.00003 0.00013 0.00071 0.00084 -0.00091 D25 3.12027 0.00006 0.00028 0.00120 0.00148 3.12174 D26 -3.11030 0.00006 0.00114 0.00013 0.00127 -3.10903 D27 -0.00271 0.00006 0.00142 -0.00005 0.00137 -0.00133 D28 0.03261 -0.00004 -0.00088 0.00031 -0.00057 0.03204 D29 3.14020 -0.00005 -0.00060 0.00013 -0.00047 3.13974 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.013678 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-5.120681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038234 1.405963 -0.208137 2 6 0 0.748955 0.739137 0.988220 3 6 0 0.400984 1.275120 2.359769 4 6 0 -0.453958 2.233853 2.644873 5 6 0 -0.276151 3.827313 -0.794485 6 6 0 0.506337 2.819490 -0.470935 7 1 0 0.255825 0.807593 -1.090075 8 1 0 0.520498 -0.324051 0.977425 9 1 0 0.919919 0.784537 3.166205 10 1 0 -0.637458 2.527464 3.661164 11 1 0 0.116330 4.805127 -0.998558 12 1 0 1.570585 2.971030 -0.408150 13 1 0 -1.342904 3.717134 -0.869508 14 1 0 -0.989302 2.773747 1.890942 15 1 0 -1.036117 1.384138 -0.065030 16 1 0 1.824885 0.817572 0.846717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543066 0.000000 3 C 2.596701 1.513112 0.000000 4 C 3.011199 2.534891 1.315820 0.000000 5 C 2.511090 3.710217 4.113578 3.794721 0.000000 6 C 1.512032 2.552619 3.226308 3.312611 1.316313 7 H 1.087753 2.137095 3.484405 4.060523 3.080435 8 H 2.151996 1.087510 2.117193 3.205124 4.583463 9 H 3.542559 2.185156 1.077173 2.063939 5.135770 10 H 4.084828 3.502125 2.083352 1.073651 4.655422 11 H 3.490727 4.569439 4.880609 4.495694 1.073223 12 H 2.199441 2.757947 3.450429 3.736731 2.071933 13 H 2.772447 4.086012 4.408266 3.916786 1.075049 14 H 2.707914 2.824196 2.097279 1.070742 2.971549 15 H 1.084060 2.170679 2.820780 2.899051 2.660593 16 H 2.156628 1.088026 2.127479 3.229914 4.020750 6 7 8 9 10 6 C 0.000000 7 H 2.119863 0.000000 8 H 3.461184 2.371757 0.000000 9 H 4.188182 4.307839 2.485812 0.000000 10 H 4.297417 5.131295 4.083436 2.389183 0.000000 11 H 2.091231 4.001014 5.511473 5.844326 5.241083 12 H 1.076815 2.621846 3.725596 4.240299 4.650970 13 H 2.093877 3.327162 4.818154 5.477907 4.737083 14 H 2.795978 3.781874 3.565160 3.037824 1.821575 15 H 2.145730 1.747065 2.535286 3.824458 3.917990 16 H 2.735407 2.492632 1.738336 2.489996 4.111930 11 12 13 14 15 11 H 0.000000 12 H 2.413991 0.000000 13 H 1.824759 3.042686 0.000000 14 H 3.701099 3.446414 2.938554 0.000000 15 H 3.728642 3.070970 2.486799 2.399798 0.000000 16 H 4.714318 2.505343 4.624692 3.582830 3.055751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455877 -0.930265 -0.504731 2 6 0 -0.957107 -1.093859 0.093404 3 6 0 -1.787121 0.165945 0.209507 4 6 0 -1.443244 1.381014 -0.160273 5 6 0 2.286523 0.705978 0.021596 6 6 0 1.412301 -0.198409 0.409536 7 1 0 0.851873 -1.928009 -0.680522 8 1 0 -1.510948 -1.803500 -0.516800 9 1 0 -2.764757 0.008672 0.633530 10 1 0 -2.119876 2.206680 -0.045505 11 1 0 2.961928 1.172689 0.712838 12 1 0 1.367510 -0.484630 1.446648 13 1 0 2.364241 1.017823 -1.004291 14 1 0 -0.481486 1.609350 -0.571825 15 1 0 0.399929 -0.435137 -1.467488 16 1 0 -0.871785 -1.546361 1.079184 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7007089 2.3979255 1.8683015 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9167536994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689160170 A.U. after 9 cycles Convg = 0.2938D-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 -0.000034953 0.000040659 -0.000020141 2 6 0.000032571 -0.000016927 0.000010010 3 6 0.000026832 -0.000019663 0.000013572 4 6 -0.000018381 0.000006269 0.000010350 5 6 -0.000003823 0.000020555 0.000018493 6 6 -0.000019653 -0.000049037 -0.000003795 7 1 0.000016399 0.000000864 0.000012778 8 1 -0.000005467 -0.000002191 -0.000007057 9 1 0.000004908 0.000003732 -0.000012318 10 1 -0.000010054 0.000008243 -0.000002030 11 1 -0.000003033 0.000005077 0.000004755 12 1 0.000008413 -0.000009485 -0.000003312 13 1 0.000003272 -0.000001334 -0.000016599 14 1 0.000001386 0.000010193 -0.000007479 15 1 0.000008455 0.000001346 0.000001794 16 1 -0.000006870 0.000001697 0.000000977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049037 RMS 0.000015662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036504 RMS 0.000011347 Search for a local minimum. Step number 18 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 10 11 12 13 14 15 16 17 18 DE= -6.19D-07 DEPred=-5.12D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.34D-02 DXMaxT set to 1.17D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00205 0.00638 0.02162 0.02201 Eigenvalues --- 0.03145 0.03438 0.04734 0.05053 0.05432 Eigenvalues --- 0.05598 0.06193 0.06609 0.10165 0.10609 Eigenvalues --- 0.13335 0.13713 0.15567 0.15878 0.15975 Eigenvalues --- 0.16024 0.16034 0.16145 0.21146 0.21897 Eigenvalues --- 0.23419 0.28892 0.33727 0.34315 0.36298 Eigenvalues --- 0.37126 0.37223 0.37231 0.37255 0.37277 Eigenvalues --- 0.37317 0.37567 0.42249 0.46287 0.46694 Eigenvalues --- 0.47343 0.69349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.91373892D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04145 0.00488 -0.08314 0.02844 0.00836 Iteration 1 RMS(Cart)= 0.00050434 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91597 0.00002 0.00000 0.00006 0.00007 2.91604 R2 2.85733 -0.00004 -0.00004 -0.00004 -0.00008 2.85725 R3 2.05556 -0.00001 0.00000 -0.00001 -0.00002 2.05554 R4 2.04858 -0.00001 -0.00001 -0.00002 -0.00003 2.04855 R5 2.85937 0.00000 0.00000 0.00003 0.00003 2.85940 R6 2.05510 0.00000 0.00001 0.00001 0.00002 2.05511 R7 2.05607 -0.00001 -0.00002 0.00000 -0.00002 2.05605 R8 2.48654 0.00004 -0.00004 0.00012 0.00008 2.48661 R9 2.03556 -0.00001 -0.00001 -0.00002 -0.00003 2.03553 R10 2.02891 0.00000 0.00000 0.00001 0.00001 2.02891 R11 2.02341 0.00001 0.00000 0.00002 0.00002 2.02343 R12 2.48747 0.00002 -0.00002 0.00005 0.00002 2.48749 R13 2.02810 0.00000 0.00000 0.00001 0.00001 2.02810 R14 2.03155 0.00000 0.00000 -0.00001 -0.00001 2.03154 R15 2.03488 0.00001 0.00001 0.00001 0.00002 2.03491 A1 1.97812 -0.00002 -0.00003 -0.00011 -0.00014 1.97797 A2 1.87419 -0.00001 -0.00003 -0.00010 -0.00014 1.87405 A3 1.92348 0.00001 0.00004 0.00004 0.00008 1.92356 A4 1.88748 0.00001 -0.00003 0.00006 0.00003 1.88751 A5 1.92685 0.00001 0.00004 0.00003 0.00007 1.92692 A6 1.86942 0.00000 0.00002 0.00008 0.00010 1.86952 A7 2.03061 -0.00002 0.00002 -0.00008 -0.00006 2.03055 A8 1.89444 0.00000 0.00000 -0.00003 -0.00003 1.89441 A9 1.90021 0.00001 -0.00002 0.00001 -0.00001 1.90020 A10 1.88282 0.00001 -0.00001 0.00007 0.00006 1.88288 A11 1.89628 0.00000 0.00000 0.00000 0.00000 1.89628 A12 1.85139 0.00000 0.00001 0.00003 0.00004 1.85143 A13 2.21921 -0.00002 -0.00006 -0.00004 -0.00010 2.21911 A14 1.98942 0.00000 0.00002 -0.00003 0.00000 1.98941 A15 2.07446 0.00002 0.00003 0.00007 0.00010 2.07457 A16 2.11227 0.00002 0.00003 0.00009 0.00012 2.11239 A17 2.14085 -0.00001 -0.00001 -0.00004 -0.00005 2.14080 A18 2.02992 -0.00001 -0.00002 -0.00005 -0.00007 2.02984 A19 2.12577 0.00000 0.00001 0.00002 0.00003 2.12580 A20 2.12769 0.00000 0.00001 0.00000 0.00000 2.12769 A21 2.02972 0.00000 -0.00002 -0.00001 -0.00003 2.02970 A22 2.18273 0.00002 0.00003 0.00011 0.00014 2.18287 A23 2.01241 -0.00002 -0.00005 -0.00008 -0.00013 2.01228 A24 2.08760 0.00000 0.00002 -0.00002 0.00000 2.08759 D1 1.22588 0.00000 -0.00027 0.00008 -0.00020 1.22568 D2 -2.93092 0.00000 -0.00028 0.00010 -0.00018 -2.93111 D3 -0.92297 0.00000 -0.00028 0.00012 -0.00016 -0.92313 D4 -2.97389 -0.00001 -0.00035 0.00002 -0.00033 -2.97423 D5 -0.84751 -0.00001 -0.00036 0.00004 -0.00032 -0.84783 D6 1.16044 0.00000 -0.00036 0.00007 -0.00029 1.16015 D7 -0.94334 0.00000 -0.00033 0.00008 -0.00025 -0.94359 D8 1.18304 0.00000 -0.00034 0.00010 -0.00024 1.18281 D9 -3.09219 0.00000 -0.00034 0.00013 -0.00021 -3.09240 D10 -2.42692 0.00000 0.00058 -0.00016 0.00042 -2.42650 D11 0.74726 -0.00001 0.00062 -0.00041 0.00021 0.74747 D12 1.78048 0.00001 0.00066 -0.00001 0.00065 1.78113 D13 -1.32852 0.00001 0.00070 -0.00026 0.00044 -1.32808 D14 -0.25954 0.00000 0.00064 -0.00016 0.00048 -0.25906 D15 2.91465 -0.00001 0.00068 -0.00041 0.00026 2.91491 D16 0.01773 0.00000 0.00085 -0.00001 0.00084 0.01857 D17 -3.13924 0.00000 0.00077 0.00003 0.00081 -3.13844 D18 -2.11477 0.00000 0.00085 0.00002 0.00087 -2.11390 D19 1.01145 0.00001 0.00077 0.00007 0.00084 1.01228 D20 2.16862 0.00000 0.00085 -0.00005 0.00079 2.16941 D21 -0.98835 0.00000 0.00077 -0.00001 0.00076 -0.98759 D22 3.12464 0.00000 -0.00014 0.00002 -0.00012 3.12452 D23 -0.03589 -0.00001 -0.00014 -0.00011 -0.00025 -0.03614 D24 -0.00091 0.00000 -0.00006 -0.00003 -0.00008 -0.00100 D25 3.12174 -0.00001 -0.00006 -0.00015 -0.00021 3.12153 D26 -3.10903 -0.00001 -0.00009 -0.00021 -0.00030 -3.10933 D27 -0.00133 0.00000 -0.00013 0.00005 -0.00008 -0.00141 D28 0.03204 -0.00002 -0.00024 -0.00029 -0.00054 0.03150 D29 3.13974 -0.00001 -0.00028 -0.00003 -0.00032 3.13942 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001731 0.001800 YES RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-3.289711D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,6) 1.512 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0841 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5131 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,16) 1.088 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3158 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0772 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0737 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0707 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0732 -DE/DX = 0.0 ! ! R14 R(5,13) 1.075 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3377 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.383 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.2072 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.1444 -DE/DX = 0.0 ! ! A5 A(6,1,15) 110.4004 -DE/DX = 0.0 ! ! A6 A(7,1,15) 107.1098 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3452 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.5435 -DE/DX = 0.0 ! ! A9 A(1,2,16) 108.8738 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.8779 -DE/DX = 0.0 ! ! A11 A(3,2,16) 108.6487 -DE/DX = 0.0 ! ! A12 A(8,2,16) 106.0767 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.1511 -DE/DX = 0.0 ! ! A14 A(2,3,9) 113.9852 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.8581 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.0243 -DE/DX = 0.0 ! ! A17 A(3,4,14) 122.6617 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.3057 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.7977 -DE/DX = 0.0 ! ! A20 A(6,5,13) 121.9077 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.2946 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.0609 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.3028 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6104 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 70.2376 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.9295 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -52.8825 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -170.3916 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -48.5587 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 66.4882 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -54.0495 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 67.7834 -DE/DX = 0.0 ! ! D9 D(15,1,2,16) -177.1697 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -139.0525 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 42.8149 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 102.014 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -76.1185 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) -14.8704 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) 166.9971 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.0157 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -179.8652 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -121.1675 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 57.9516 -DE/DX = 0.0 ! ! D20 D(16,2,3,4) 124.2528 -DE/DX = 0.0 ! ! D21 D(16,2,3,9) -56.6281 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.0288 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) -2.0563 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0522 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 178.8627 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -178.1345 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.0764 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) 1.8356 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 179.8937 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038234 1.405963 -0.208137 2 6 0 0.748955 0.739137 0.988220 3 6 0 0.400984 1.275120 2.359769 4 6 0 -0.453958 2.233853 2.644873 5 6 0 -0.276151 3.827313 -0.794485 6 6 0 0.506337 2.819490 -0.470935 7 1 0 0.255825 0.807593 -1.090075 8 1 0 0.520498 -0.324051 0.977425 9 1 0 0.919919 0.784537 3.166205 10 1 0 -0.637458 2.527464 3.661164 11 1 0 0.116330 4.805127 -0.998558 12 1 0 1.570585 2.971030 -0.408150 13 1 0 -1.342904 3.717134 -0.869508 14 1 0 -0.989302 2.773747 1.890942 15 1 0 -1.036117 1.384138 -0.065030 16 1 0 1.824885 0.817572 0.846717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543066 0.000000 3 C 2.596701 1.513112 0.000000 4 C 3.011199 2.534891 1.315820 0.000000 5 C 2.511090 3.710217 4.113578 3.794721 0.000000 6 C 1.512032 2.552619 3.226308 3.312611 1.316313 7 H 1.087753 2.137095 3.484405 4.060523 3.080435 8 H 2.151996 1.087510 2.117193 3.205124 4.583463 9 H 3.542559 2.185156 1.077173 2.063939 5.135770 10 H 4.084828 3.502125 2.083352 1.073651 4.655422 11 H 3.490727 4.569439 4.880609 4.495694 1.073223 12 H 2.199441 2.757947 3.450429 3.736731 2.071933 13 H 2.772447 4.086012 4.408266 3.916786 1.075049 14 H 2.707914 2.824196 2.097279 1.070742 2.971549 15 H 1.084060 2.170679 2.820780 2.899051 2.660593 16 H 2.156628 1.088026 2.127479 3.229914 4.020750 6 7 8 9 10 6 C 0.000000 7 H 2.119863 0.000000 8 H 3.461184 2.371757 0.000000 9 H 4.188182 4.307839 2.485812 0.000000 10 H 4.297417 5.131295 4.083436 2.389183 0.000000 11 H 2.091231 4.001014 5.511473 5.844326 5.241083 12 H 1.076815 2.621846 3.725596 4.240299 4.650970 13 H 2.093877 3.327162 4.818154 5.477907 4.737083 14 H 2.795978 3.781874 3.565160 3.037824 1.821575 15 H 2.145730 1.747065 2.535286 3.824458 3.917990 16 H 2.735407 2.492632 1.738336 2.489996 4.111930 11 12 13 14 15 11 H 0.000000 12 H 2.413991 0.000000 13 H 1.824759 3.042686 0.000000 14 H 3.701099 3.446414 2.938554 0.000000 15 H 3.728642 3.070970 2.486799 2.399798 0.000000 16 H 4.714318 2.505343 4.624692 3.582830 3.055751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455877 -0.930265 -0.504731 2 6 0 -0.957107 -1.093859 0.093404 3 6 0 -1.787121 0.165945 0.209507 4 6 0 -1.443244 1.381014 -0.160273 5 6 0 2.286523 0.705978 0.021596 6 6 0 1.412301 -0.198409 0.409536 7 1 0 0.851873 -1.928009 -0.680522 8 1 0 -1.510948 -1.803500 -0.516800 9 1 0 -2.764757 0.008672 0.633530 10 1 0 -2.119876 2.206680 -0.045505 11 1 0 2.961928 1.172689 0.712838 12 1 0 1.367510 -0.484630 1.446648 13 1 0 2.364241 1.017823 -1.004291 14 1 0 -0.481486 1.609350 -0.571825 15 1 0 0.399929 -0.435137 -1.467488 16 1 0 -0.871785 -1.546361 1.079184 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7007089 2.3979255 1.8683015 ********************************************************************** 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 -- -11.17271 -11.17041 -11.16953 -11.16833 -11.15539 Alpha occ. eigenvalues -- -11.15112 -1.09934 -1.04626 -0.97695 -0.87550 Alpha occ. eigenvalues -- -0.76395 -0.73576 -0.65623 -0.63295 -0.61759 Alpha occ. eigenvalues -- -0.57448 -0.55082 -0.54386 -0.48578 -0.47724 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32661 0.34766 0.35550 0.36304 0.37386 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42516 0.50952 0.52381 Alpha virt. eigenvalues -- 0.59566 0.61771 0.87416 0.88867 0.92701 Alpha virt. eigenvalues -- 0.96034 0.97489 1.02561 1.02891 1.05968 Alpha virt. eigenvalues -- 1.08893 1.09459 1.11623 1.12302 1.14122 Alpha virt. eigenvalues -- 1.20394 1.23736 1.29962 1.34395 1.34921 Alpha virt. eigenvalues -- 1.37243 1.37800 1.39578 1.41215 1.43917 Alpha virt. eigenvalues -- 1.45570 1.48265 1.57850 1.63413 1.67195 Alpha virt. eigenvalues -- 1.73033 1.77557 2.02160 2.05143 2.26908 Alpha virt. eigenvalues -- 2.57190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445748 0.254113 -0.071134 -0.002007 -0.079117 0.264650 2 C 0.254113 5.439370 0.263881 -0.069247 0.001829 -0.084660 3 C -0.071134 0.263881 5.254000 0.547549 0.000093 0.004362 4 C -0.002007 -0.069247 0.547549 5.207993 -0.001601 -0.003296 5 C -0.079117 0.001829 0.000093 -0.001601 5.197768 0.546532 6 C 0.264650 -0.084660 0.004362 -0.003296 0.546532 5.271399 7 H 0.388920 -0.046775 0.003429 -0.000061 -0.000597 -0.050410 8 H -0.040385 0.388656 -0.050234 0.000789 -0.000045 0.003669 9 H 0.002198 -0.042550 0.404310 -0.045021 0.000000 -0.000058 10 H -0.000003 0.002569 -0.052801 0.396985 0.000015 0.000031 11 H 0.002575 -0.000067 0.000000 0.000009 0.396762 -0.050909 12 H -0.040440 -0.000975 0.000289 -0.000007 -0.039816 0.398270 13 H -0.001589 0.000025 -0.000004 -0.000025 0.400343 -0.055823 14 H -0.001656 -0.003628 -0.048619 0.394862 0.002510 0.001555 15 H 0.390937 -0.039278 -0.001169 0.001619 0.001949 -0.049052 16 H -0.043154 0.382864 -0.049254 0.001092 0.000102 -0.002437 7 8 9 10 11 12 1 C 0.388920 -0.040385 0.002198 -0.000003 0.002575 -0.040440 2 C -0.046775 0.388656 -0.042550 0.002569 -0.000067 -0.000975 3 C 0.003429 -0.050234 0.404310 -0.052801 0.000000 0.000289 4 C -0.000061 0.000789 -0.045021 0.396985 0.000009 -0.000007 5 C -0.000597 -0.000045 0.000000 0.000015 0.396762 -0.039816 6 C -0.050410 0.003669 -0.000058 0.000031 -0.050909 0.398270 7 H 0.501108 -0.002451 -0.000030 0.000000 -0.000071 0.000518 8 H -0.002451 0.507688 -0.000556 -0.000055 0.000000 -0.000016 9 H -0.000030 -0.000556 0.466394 -0.002801 0.000000 -0.000009 10 H 0.000000 -0.000055 -0.002801 0.469753 0.000000 -0.000001 11 H -0.000071 0.000000 0.000000 0.000000 0.465353 -0.002192 12 H 0.000518 -0.000016 -0.000009 -0.000001 -0.002192 0.456212 13 H 0.000127 0.000000 0.000000 0.000000 -0.021717 0.002296 14 H 0.000124 0.000054 0.002184 -0.021070 0.000011 0.000087 15 H -0.023225 -0.001614 0.000004 -0.000025 0.000043 0.002112 16 H -0.000897 -0.029129 -0.000599 -0.000053 0.000000 0.002455 13 14 15 16 1 C -0.001589 -0.001656 0.390937 -0.043154 2 C 0.000025 -0.003628 -0.039278 0.382864 3 C -0.000004 -0.048619 -0.001169 -0.049254 4 C -0.000025 0.394862 0.001619 0.001092 5 C 0.400343 0.002510 0.001949 0.000102 6 C -0.055823 0.001555 -0.049052 -0.002437 7 H 0.000127 0.000124 -0.023225 -0.000897 8 H 0.000000 0.000054 -0.001614 -0.029129 9 H 0.000000 0.002184 0.000004 -0.000599 10 H 0.000000 -0.021070 -0.000025 -0.000053 11 H -0.021717 0.000011 0.000043 0.000000 12 H 0.002296 0.000087 0.002112 0.002455 13 H 0.472038 0.000275 0.002022 0.000003 14 H 0.000275 0.450755 0.000410 0.000062 15 H 0.002022 0.000410 0.491500 0.003139 16 H 0.000003 0.000062 0.003139 0.519202 Mulliken atomic charges: 1 1 C -0.469655 2 C -0.446129 3 C -0.204698 4 C -0.429634 5 C -0.426726 6 C -0.193825 7 H 0.230290 8 H 0.223627 9 H 0.216535 10 H 0.207456 11 H 0.210201 12 H 0.221217 13 H 0.202026 14 H 0.222083 15 H 0.220629 16 H 0.216603 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018737 2 C -0.005899 3 C 0.011837 4 C -0.000094 5 C -0.014499 6 C 0.027392 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.3441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1280 Y= -0.5198 Z= 0.0290 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0962 YY= -37.8982 ZZ= -38.9871 XY= 1.4901 XZ= -0.7016 YZ= -0.9613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4357 YY= 0.7623 ZZ= -0.3266 XY= 1.4901 XZ= -0.7016 YZ= -0.9613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2979 YYY= 0.1500 ZZZ= 0.6336 XYY= -1.6983 XXY= 5.1656 XXZ= 4.5724 XZZ= 4.3039 YZZ= -1.6724 YYZ= -1.5574 XYZ= -0.5750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.5411 YYYY= -260.8992 ZZZZ= -88.6255 XXXY= 16.2488 XXXZ= -5.0985 YYYX= -5.9759 YYYZ= -0.4047 ZZZX= -0.1231 ZZZY= -3.3079 XXYY= -137.9979 XXZZ= -116.5787 YYZZ= -60.3622 XXYZ= 2.5616 YYXZ= 0.1657 ZZXY= 5.1094 N-N= 2.209167536994D+02 E-N=-9.800626307807D+02 KE= 2.312719599824D+02 1|1|UNPC-CHWS-LAP72|FOpt|RHF|3-21G|C6H10|ECM10|27-Nov-2012|0||# opt hf /3-21g geom=connectivity||hexadiene opt gauche C1 3||0,1|C,0.038233567 ,1.405963181,-0.20813747|C,0.7489550801,0.7391372098,0.9882202097|C,0. 4009843703,1.2751195089,2.3597694431|C,-0.4539584757,2.2338533516,2.64 48726192|C,-0.2761506549,3.8273127814,-0.794484666|C,0.5063374983,2.81 94898358,-0.4709347744|H,0.2558250781,0.8075933827,-1.090075392|H,0.52 04982728,-0.3240510205,0.9774254143|H,0.9199186894,0.7845371753,3.1662 052033|H,-0.6374576081,2.5274635596,3.6611642092|H,0.1163295935,4.8051 270183,-0.9985578335|H,1.5705853924,2.9710303412,-0.4081502681|H,-1.34 29039311,3.7171336613,-0.8695079606|H,-0.9893021361,2.7737470922,1.890 942198|H,-1.0361169631,1.3841384751,-0.0650304384|H,1.8248849272,0.817 5722162,0.846717466||Version=EM64W-G09RevC.01|State=1-A|HF=-231.689160 2|RMSD=2.938e-009|RMSF=1.566e-005|Dipole=0.0970613,-0.1763836,-0.06283 9|Quadrupole=0.5500183,0.474986,-1.0250043,-1.1707024,0.2711316,-0.139 5386|PG=C01 [X(C6H10)]||@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 17:28:07 2012.