Entering Link 1 = C:\G09W\l1.exe PID= 2992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Dec-2009 ****************************************** %chk=H:\3rd year\Comp labs\Module 3\Cope\Chair & boat\part C.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.09054 2.4908 -0.41148 H 0.07824 2.96654 -1.37611 C -1.1297 2.20476 0.18624 H -2.05752 2.44775 -0.29311 H -1.1788 1.73057 1.14861 C 1.32559 2.20307 0.15416 H 1.39916 1.72879 1.11493 H 2.24091 2.44478 -0.34926 C -0.00627 -0.1882 0.45745 H -0.02026 -0.53366 1.476 C -1.22393 0.08391 -0.15193 H -2.15144 -0.04418 0.37056 H -1.27127 0.43146 -1.16701 C 1.22823 -0.04368 -0.16157 H 1.3034 0.2975 -1.17715 H 2.14152 -0.26754 0.35365 The following ModRedundant input section has been read: B 3 11 2.2000 F B 6 14 2.2000 F Iteration 1 RMS(Cart)= 0.00769688 RMS(Int)= 0.01670080 Iteration 2 RMS(Cart)= 0.00009174 RMS(Int)= 0.01670046 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.01670046 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.01670046 Iteration 1 RMS(Cart)= 0.00487256 RMS(Int)= 0.01089288 Iteration 2 RMS(Cart)= 0.00310529 RMS(Int)= 0.01205623 Iteration 3 RMS(Cart)= 0.00198999 RMS(Int)= 0.01384680 Iteration 4 RMS(Cart)= 0.00128320 RMS(Int)= 0.01531286 Iteration 5 RMS(Cart)= 0.00083260 RMS(Int)= 0.01636600 Iteration 6 RMS(Cart)= 0.00054336 RMS(Int)= 0.01708981 Iteration 7 RMS(Cart)= 0.00035642 RMS(Int)= 0.01757810 Iteration 8 RMS(Cart)= 0.00023481 RMS(Int)= 0.01790459 Iteration 9 RMS(Cart)= 0.00015525 RMS(Int)= 0.01812192 Iteration 10 RMS(Cart)= 0.00010293 RMS(Int)= 0.01826625 Iteration 11 RMS(Cart)= 0.00006839 RMS(Int)= 0.01836200 Iteration 12 RMS(Cart)= 0.00004552 RMS(Int)= 0.01842548 Iteration 13 RMS(Cart)= 0.00003033 RMS(Int)= 0.01846756 Iteration 14 RMS(Cart)= 0.00002023 RMS(Int)= 0.01849546 Iteration 15 RMS(Cart)= 0.00001350 RMS(Int)= 0.01851397 Iteration 16 RMS(Cart)= 0.00000901 RMS(Int)= 0.01852624 Iteration 17 RMS(Cart)= 0.00000602 RMS(Int)= 0.01853439 Iteration 18 RMS(Cart)= 0.00000402 RMS(Int)= 0.01853980 Iteration 19 RMS(Cart)= 0.00000268 RMS(Int)= 0.01854339 Iteration 20 RMS(Cart)= 0.00000179 RMS(Int)= 0.01854578 Iteration 21 RMS(Cart)= 0.00000120 RMS(Int)= 0.01854736 Iteration 22 RMS(Cart)= 0.00000080 RMS(Int)= 0.01854842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3816 estimate D2E/DX2 ! ! R3 R(1,6) 1.3924 estimate D2E/DX2 ! ! R4 R(1,13) 2.5855 estimate D2E/DX2 ! ! R5 R(1,15) 2.6162 estimate D2E/DX2 ! ! R6 R(3,4) 1.0583 estimate D2E/DX2 ! ! R7 R(3,5) 1.0706 estimate D2E/DX2 ! ! R8 R(3,9) 2.6677 estimate D2E/DX2 ! ! R9 R(3,11) 2.2 Frozen ! ! R10 R(3,12) 2.5063 estimate D2E/DX2 ! ! R11 R(3,13) 2.2515 estimate D2E/DX2 ! ! R12 R(4,11) 2.5375 estimate D2E/DX2 ! ! R13 R(5,9) 2.3512 estimate D2E/DX2 ! ! R14 R(5,11) 2.1161 estimate D2E/DX2 ! ! R15 R(6,7) 1.0774 estimate D2E/DX2 ! ! R16 R(6,8) 1.093 estimate D2E/DX2 ! ! R17 R(6,14) 2.2 Frozen ! ! R18 R(6,15) 2.3078 estimate D2E/DX2 ! ! R19 R(6,16) 2.5718 estimate D2E/DX2 ! ! R20 R(7,9) 2.4629 estimate D2E/DX2 ! ! R21 R(7,14) 2.1733 estimate D2E/DX2 ! ! R22 R(8,14) 2.6572 estimate D2E/DX2 ! ! R23 R(9,10) 1.0756 estimate D2E/DX2 ! ! R24 R(9,11) 1.3821 estimate D2E/DX2 ! ! R25 R(9,14) 1.3939 estimate D2E/DX2 ! ! R26 R(11,12) 1.0579 estimate D2E/DX2 ! ! R27 R(11,13) 1.0689 estimate D2E/DX2 ! ! R28 R(14,15) 1.0795 estimate D2E/DX2 ! ! R29 R(14,16) 1.0917 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.7552 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.758 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.4867 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.2165 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.7627 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.9308 estimate D2E/DX2 ! ! A7 A(1,6,7) 122.0199 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.044 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.7833 estimate D2E/DX2 ! ! A10 A(10,9,11) 117.5987 estimate D2E/DX2 ! ! A11 A(10,9,14) 117.6028 estimate D2E/DX2 ! ! A12 A(11,9,14) 124.7978 estimate D2E/DX2 ! ! A13 A(9,11,12) 122.0256 estimate D2E/DX2 ! ! A14 A(9,11,13) 120.5184 estimate D2E/DX2 ! ! A15 A(12,11,13) 117.3358 estimate D2E/DX2 ! ! A16 A(9,14,15) 121.782 estimate D2E/DX2 ! ! A17 A(9,14,16) 120.4032 estimate D2E/DX2 ! ! A18 A(15,14,16) 117.6413 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 2.1246 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 178.5695 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -178.0044 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -1.5596 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 178.0426 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 2.6361 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -1.8283 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -177.2349 estimate D2E/DX2 ! ! D9 D(10,9,11,12) 2.482 estimate D2E/DX2 ! ! D10 D(10,9,11,13) 178.389 estimate D2E/DX2 ! ! D11 D(14,9,11,12) -177.8085 estimate D2E/DX2 ! ! D12 D(14,9,11,13) -1.9015 estimate D2E/DX2 ! ! D13 D(10,9,14,15) 177.9779 estimate D2E/DX2 ! ! D14 D(10,9,14,16) 2.8792 estimate D2E/DX2 ! ! D15 D(11,9,14,15) -1.7316 estimate D2E/DX2 ! ! D16 D(11,9,14,16) -176.8303 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089805 2.481366 -0.407518 2 1 0 0.090720 2.955037 -1.373256 3 6 0 -1.132927 2.228523 0.183941 4 1 0 -2.049018 2.454549 -0.295339 5 1 0 -1.190747 1.738629 1.134117 6 6 0 1.321033 2.167390 0.161951 7 1 0 1.401197 1.720623 1.139060 8 1 0 2.246737 2.441199 -0.350545 9 6 0 -0.010436 -0.176781 0.451154 10 1 0 -0.012616 -0.519774 1.470646 11 6 0 -1.233593 0.056145 -0.148646 12 1 0 -2.145731 -0.055970 0.375287 13 1 0 -1.285407 0.422265 -1.151591 14 6 0 1.225606 -0.005340 -0.169946 15 1 0 1.305757 0.304930 -1.200798 16 1 0 2.148016 -0.260097 0.355483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075646 0.000000 3 C 1.381603 2.109502 0.000000 4 H 2.141931 2.447626 1.058310 0.000000 5 H 2.137314 3.067365 1.070595 1.814529 0.000000 6 C 1.392408 2.119179 2.454820 3.413037 2.727266 7 H 2.165729 3.090771 2.755359 3.807904 2.592012 8 H 2.158058 2.440979 3.428270 4.296130 3.809740 9 C 2.795194 3.625878 2.667747 3.411300 2.351249 10 H 3.541868 4.491410 3.234786 4.014004 2.569363 11 C 2.774905 3.414242 2.199994 2.537475 2.116146 12 H 3.471092 4.138270 2.506250 2.600346 2.169886 13 H 2.585488 2.890985 2.251547 2.333763 2.639363 14 C 2.744119 3.391128 3.267729 4.097553 3.252809 15 H 2.616239 2.920466 3.400720 4.085980 3.706731 16 H 3.511983 4.190238 4.121558 5.040632 3.968440 6 7 8 9 10 6 C 0.000000 7 H 1.077390 0.000000 8 H 1.092955 1.858249 0.000000 9 C 2.711381 2.462938 3.548432 0.000000 10 H 3.272942 2.669868 4.145934 1.075645 0.000000 11 C 3.328655 3.372061 4.223972 1.382074 2.108215 12 H 4.123990 4.039843 5.104553 2.140055 2.442356 13 H 3.400644 3.761736 4.146542 2.133822 3.063259 14 C 2.200003 2.173310 2.657231 1.393900 2.118815 15 H 2.307829 2.736464 2.484355 2.166415 3.091093 16 H 2.571779 2.257207 2.793783 2.162177 2.445272 11 12 13 14 15 11 C 0.000000 12 H 1.057862 0.000000 13 H 1.068937 1.816652 0.000000 14 C 2.460060 3.415517 2.729772 0.000000 15 H 2.759931 3.811438 2.594286 1.079513 0.000000 16 H 3.433575 4.298642 3.811204 1.091704 1.857597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.352116 -0.352114 0.259843 2 1 0 1.912259 -0.508559 1.164709 3 6 0 0.696628 -1.438427 -0.287044 4 1 0 0.705106 -2.392085 0.171742 5 1 0 0.106600 -1.332295 -1.174048 6 6 0 1.339443 0.930729 -0.281409 7 1 0 0.826709 1.157528 -1.201427 8 1 0 1.921430 1.728236 0.187445 9 6 0 -1.303769 0.326590 -0.286732 10 1 0 -1.745935 0.446006 -1.259995 11 6 0 -1.362534 -0.926230 0.293885 12 1 0 -1.788022 -1.756355 -0.205037 13 1 0 -0.915588 -1.103576 1.248565 14 6 0 -0.718640 1.448063 0.298826 15 1 0 -0.284149 1.412407 1.286396 16 1 0 -0.757877 2.417026 -0.202560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4873291 3.8872067 2.3758457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6856653578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.569507449 A.U. after 14 cycles Convg = 0.1584D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17545 -11.17376 -11.17056 -11.16504 -11.15965 Alpha occ. eigenvalues -- -11.15726 -1.09758 -1.03233 -0.95515 -0.87334 Alpha occ. eigenvalues -- -0.76908 -0.74800 -0.65877 -0.64130 -0.61539 Alpha occ. eigenvalues -- -0.58492 -0.54065 -0.52147 -0.51145 -0.50062 Alpha occ. eigenvalues -- -0.46158 -0.31022 -0.27283 Alpha virt. eigenvalues -- 0.13129 0.17581 0.27069 0.28351 0.29425 Alpha virt. eigenvalues -- 0.29602 0.32477 0.35672 0.36966 0.37391 Alpha virt. eigenvalues -- 0.38495 0.39481 0.41561 0.53190 0.55217 Alpha virt. eigenvalues -- 0.58437 0.59291 0.86929 0.90568 0.92146 Alpha virt. eigenvalues -- 0.93183 0.98655 1.01331 1.02021 1.06218 Alpha virt. eigenvalues -- 1.06616 1.07515 1.12555 1.17445 1.19250 Alpha virt. eigenvalues -- 1.21987 1.28732 1.30475 1.31975 1.33931 Alpha virt. eigenvalues -- 1.36741 1.37400 1.40510 1.42242 1.42935 Alpha virt. eigenvalues -- 1.48746 1.55336 1.64097 1.64532 1.72538 Alpha virt. eigenvalues -- 1.74182 1.84111 2.04029 2.20236 2.25563 Alpha virt. eigenvalues -- 2.60052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.291685 0.405319 0.451696 -0.046251 -0.050956 0.430912 2 H 0.405319 0.452840 -0.039351 -0.001316 0.001908 -0.038215 3 C 0.451696 -0.039351 5.377282 0.392725 0.407982 -0.091363 4 H -0.046251 -0.001316 0.392725 0.455479 -0.021890 0.002313 5 H -0.050956 0.001908 0.407982 -0.021890 0.458247 0.001535 6 C 0.430912 -0.038215 -0.091363 0.002313 0.001535 5.354769 7 H -0.048251 0.001685 0.002073 0.000002 0.001255 0.404010 8 H -0.047523 -0.001476 0.002344 -0.000044 -0.000003 0.391089 9 C -0.045947 0.000074 -0.051114 0.001256 -0.014417 -0.043627 10 H 0.000300 0.000002 0.000239 -0.000011 0.000624 0.000283 11 C -0.036013 0.000175 0.024993 -0.003406 -0.025598 -0.011859 12 H 0.001063 -0.000009 -0.006195 -0.000223 -0.001495 0.000068 13 H -0.005794 0.000360 -0.015030 -0.001053 0.001402 0.000419 14 C -0.038569 0.000254 -0.014190 0.000085 0.000473 0.058908 15 H -0.005653 0.000303 0.000486 0.000001 0.000038 -0.015203 16 H 0.000912 -0.000008 0.000093 0.000000 -0.000007 -0.006538 7 8 9 10 11 12 1 C -0.048251 -0.047523 -0.045947 0.000300 -0.036013 0.001063 2 H 0.001685 -0.001476 0.000074 0.000002 0.000175 -0.000009 3 C 0.002073 0.002344 -0.051114 0.000239 0.024993 -0.006195 4 H 0.000002 -0.000044 0.001256 -0.000011 -0.003406 -0.000223 5 H 0.001255 -0.000003 -0.014417 0.000624 -0.025598 -0.001495 6 C 0.404010 0.391089 -0.043627 0.000283 -0.011859 0.000068 7 H 0.449831 -0.019713 -0.010747 0.000580 0.000394 -0.000002 8 H -0.019713 0.462762 0.000936 -0.000007 0.000052 0.000000 9 C -0.010747 0.000936 5.328041 0.404056 0.452470 -0.047699 10 H 0.000580 -0.000007 0.404056 0.454128 -0.040534 -0.001196 11 C 0.000394 0.000052 0.452470 -0.040534 5.376333 0.393502 12 H -0.000002 0.000000 -0.047699 -0.001196 0.393502 0.454315 13 H 0.000032 0.000000 -0.050408 0.001932 0.400163 -0.020556 14 C -0.023916 -0.002955 0.434708 -0.038534 -0.090882 0.002296 15 H 0.001282 -0.000695 -0.048009 0.001714 0.001776 0.000002 16 H -0.001351 -0.000124 -0.047858 -0.001359 0.002299 -0.000045 13 14 15 16 1 C -0.005794 -0.038569 -0.005653 0.000912 2 H 0.000360 0.000254 0.000303 -0.000008 3 C -0.015030 -0.014190 0.000486 0.000093 4 H -0.001053 0.000085 0.000001 0.000000 5 H 0.001402 0.000473 0.000038 -0.000007 6 C 0.000419 0.058908 -0.015203 -0.006538 7 H 0.000032 -0.023916 0.001282 -0.001351 8 H 0.000000 -0.002955 -0.000695 -0.000124 9 C -0.050408 0.434708 -0.048009 -0.047858 10 H 0.001932 -0.038534 0.001714 -0.001359 11 C 0.400163 -0.090882 0.001776 0.002299 12 H -0.020556 0.002296 0.000002 -0.000045 13 H 0.443361 0.001360 0.001277 -0.000006 14 C 0.001360 5.363004 0.398820 0.391613 15 H 0.001277 0.398820 0.442029 -0.019085 16 H -0.000006 0.391613 -0.019085 0.462616 Mulliken atomic charges: 1 1 C -0.256931 2 H 0.217455 3 C -0.442670 4 H 0.222331 5 H 0.240903 6 C -0.437500 7 H 0.242837 8 H 0.215357 9 C -0.261715 10 H 0.217785 11 C -0.443864 12 H 0.226176 13 H 0.242543 14 C -0.442474 15 H 0.240918 16 H 0.218849 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039476 3 C 0.020564 6 C 0.020694 9 C -0.043930 11 C 0.024856 14 C 0.017293 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 582.6989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0688 Y= 0.0072 Z= 0.0726 Tot= 0.1002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3756 YY= -35.7797 ZZ= -38.0804 XY= 2.5951 XZ= 4.2829 YZ= -1.2059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9637 YY= 3.6322 ZZ= 1.3315 XY= 2.5951 XZ= 4.2829 YZ= -1.2059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3782 YYY= -0.4010 ZZZ= 0.5932 XYY= -0.5780 XXY= 0.1270 XXZ= 0.6914 XZZ= -0.8313 YZZ= 0.4021 YYZ= 0.2022 XYZ= -0.3604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -409.2330 YYYY= -315.4360 ZZZZ= -88.2825 XXXY= 13.1829 XXXZ= 21.2630 YYYX= 8.5824 YYYZ= -6.8169 ZZZX= 8.5689 ZZZY= -2.4093 XXYY= -118.7590 XXZZ= -78.9683 YYZZ= -71.3582 XXYZ= -1.0297 YYXZ= 8.1132 ZZXY= 1.1822 N-N= 2.296856653578D+02 E-N=-9.974766501680D+02 KE= 2.311590538068D+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 -0.000864186 0.034496511 0.019842255 2 1 0.000591904 -0.001465494 -0.001172124 3 6 0.021624966 -0.027228208 0.000418583 4 1 -0.008784133 0.009582615 -0.002968994 5 1 -0.001828925 0.032459121 0.010600598 6 6 -0.003402550 -0.027275428 -0.009235759 7 1 0.001626227 0.030436848 0.003517304 8 1 -0.011392432 -0.003123205 0.009097018 9 6 0.000106099 -0.049770302 -0.022130171 10 1 0.000646764 0.001218538 0.001414013 11 6 0.030735679 0.028215805 -0.002631948 12 1 -0.009486931 -0.009450358 0.003419966 13 1 -0.002835304 -0.023011806 -0.008055807 14 6 -0.004239617 0.028389726 0.005626315 15 1 -0.000838832 -0.022700001 0.001807066 16 1 -0.011658728 -0.000774363 -0.009548314 ------------------------------------------------------------------- Cartesian Forces: Max 0.049770302 RMS 0.016623100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018091930 RMS 0.008457597 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.01904 0.01934 0.02023 0.02074 0.02129 Eigenvalues --- 0.02164 0.02210 0.02257 0.02267 0.02415 Eigenvalues --- 0.02534 0.02651 0.02978 0.03188 0.10109 Eigenvalues --- 0.11329 0.13538 0.14144 0.15336 0.15520 Eigenvalues --- 0.15697 0.15921 0.16000 0.16000 0.17400 Eigenvalues --- 0.19176 0.30745 0.31742 0.34932 0.35195 Eigenvalues --- 0.35466 0.36093 0.36525 0.36526 0.36682 Eigenvalues --- 0.37127 0.42499 0.43355 0.43894 0.46738 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.65976331D-02 EMin= 1.90419569D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.03443416 RMS(Int)= 0.00105474 Iteration 2 RMS(Cart)= 0.00115729 RMS(Int)= 0.00067069 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00067069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067069 Iteration 1 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00000480 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00001169 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00001278 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001349 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03268 0.00041 0.00000 0.00044 0.00044 2.03312 R2 2.61085 -0.01301 0.00000 -0.01383 -0.01435 2.59650 R3 2.63127 -0.01344 0.00000 -0.01454 -0.01529 2.61598 R4 4.88586 -0.00072 0.00000 0.04613 0.04690 4.93276 R5 4.94398 0.00081 0.00000 0.04797 0.04906 4.99303 R6 1.99992 0.00920 0.00000 0.00959 0.00969 2.00961 R7 2.02313 -0.00731 0.00000 -0.00737 -0.00715 2.01598 R8 5.04131 0.00151 0.00000 0.04232 0.04236 5.08367 R9 4.15739 -0.00300 0.00000 0.00000 0.00000 4.15738 R10 4.73613 0.00375 0.00000 0.03656 0.03619 4.77231 R11 4.25481 0.01072 0.00000 0.06375 0.06332 4.31813 R12 4.79513 0.00355 0.00000 0.02542 0.02523 4.82036 R13 4.44322 0.00739 0.00000 0.08217 0.08313 4.52635 R14 3.99894 0.01510 0.00000 0.08993 0.08922 4.08815 R15 2.03597 -0.01221 0.00000 -0.01291 -0.01275 2.02322 R16 2.06539 -0.01214 0.00000 -0.01609 -0.01583 2.04956 R17 4.15740 0.00106 0.00000 0.00000 0.00000 4.15740 R18 4.36117 0.00685 0.00000 0.04608 0.04570 4.40686 R19 4.85996 0.00016 0.00000 0.01991 0.01936 4.87932 R20 4.65428 0.00342 0.00000 0.06972 0.07109 4.72537 R21 4.10696 0.01337 0.00000 0.07761 0.07704 4.18400 R22 5.02144 -0.00435 0.00000 -0.00860 -0.00904 5.01240 R23 2.03267 0.00095 0.00000 0.00103 0.00103 2.03371 R24 2.61174 -0.01685 0.00000 -0.01716 -0.01737 2.59437 R25 2.63409 -0.01809 0.00000 -0.01768 -0.01819 2.61590 R26 1.99907 0.00907 0.00000 0.00878 0.00897 2.00804 R27 2.02000 -0.00322 0.00000 -0.00325 -0.00315 2.01685 R28 2.03998 -0.01065 0.00000 -0.01212 -0.01209 2.02790 R29 2.06302 -0.01435 0.00000 -0.01777 -0.01748 2.04554 A1 2.05522 0.00635 0.00000 0.01654 0.01676 2.07197 A2 2.05526 0.00505 0.00000 0.01365 0.01386 2.06912 A3 2.17270 -0.01139 0.00000 -0.03010 -0.03149 2.14121 A4 2.13308 -0.00001 0.00000 0.00415 0.00342 2.13650 A5 2.10771 -0.00033 0.00000 -0.00667 -0.00828 2.09943 A6 2.04083 0.00108 0.00000 0.00683 0.00620 2.04703 A7 2.12965 -0.00249 0.00000 -0.01712 -0.01876 2.11089 A8 2.09516 0.00177 0.00000 0.01000 0.00950 2.10466 A9 2.05571 -0.00034 0.00000 0.00203 0.00174 2.05744 A10 2.05248 0.00589 0.00000 0.01502 0.01504 2.06752 A11 2.05256 0.00466 0.00000 0.01228 0.01229 2.06485 A12 2.17813 -0.01052 0.00000 -0.02709 -0.02821 2.14992 A13 2.12975 -0.00154 0.00000 0.00297 0.00201 2.13175 A14 2.10344 0.00380 0.00000 -0.00081 -0.00239 2.10106 A15 2.04790 -0.00124 0.00000 0.00318 0.00232 2.05022 A16 2.12550 -0.00151 0.00000 -0.01231 -0.01376 2.11173 A17 2.10143 0.00145 0.00000 0.00697 0.00627 2.10770 A18 2.05323 -0.00109 0.00000 -0.00032 -0.00083 2.05240 D1 0.03708 -0.00812 0.00000 -0.05249 -0.05236 -0.01528 D2 3.11663 0.00651 0.00000 0.03292 0.03305 -3.13351 D3 -3.10676 0.00061 0.00000 -0.00403 -0.00442 -3.11118 D4 -0.02722 0.01524 0.00000 0.08138 0.08099 0.05377 D5 3.10743 -0.00711 0.00000 -0.03604 -0.03576 3.07167 D6 0.04601 0.00876 0.00000 0.04024 0.04022 0.08623 D7 -0.03191 -0.01584 0.00000 -0.08450 -0.08362 -0.11553 D8 -3.09333 0.00003 0.00000 -0.00822 -0.00764 -3.10097 D9 0.04332 -0.00932 0.00000 -0.05245 -0.05237 -0.00905 D10 3.11348 0.00805 0.00000 0.03843 0.03853 -3.13118 D11 -3.10334 0.00035 0.00000 -0.00049 -0.00110 -3.10444 D12 -0.03319 0.01772 0.00000 0.09038 0.08980 0.05662 D13 3.10630 -0.00730 0.00000 -0.03631 -0.03611 3.07019 D14 0.05025 0.00892 0.00000 0.04357 0.04355 0.09380 D15 -0.03022 -0.01697 0.00000 -0.08827 -0.08732 -0.11754 D16 -3.08627 -0.00075 0.00000 -0.00840 -0.00766 -3.09393 Item Value Threshold Converged? Maximum Force 0.017981 0.000450 NO RMS Force 0.008566 0.000300 NO Maximum Displacement 0.095254 0.001800 NO RMS Displacement 0.035094 0.001200 NO Predicted change in Energy=-1.407687D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090155 2.505902 -0.415398 2 1 0 0.089773 2.964063 -1.388849 3 6 0 -1.114621 2.230929 0.185276 4 1 0 -2.045910 2.466719 -0.270797 5 1 0 -1.143500 1.783699 1.153384 6 6 0 1.304858 2.169796 0.157198 7 1 0 1.354138 1.771029 1.149585 8 1 0 2.236876 2.436536 -0.329117 9 6 0 -0.009026 -0.206718 0.454541 10 1 0 -0.012675 -0.549780 1.474580 11 6 0 -1.212329 0.058937 -0.150677 12 1 0 -2.139136 -0.071251 0.352529 13 1 0 -1.244947 0.391571 -1.164264 14 6 0 1.211920 -0.004410 -0.165604 15 1 0 1.266635 0.274145 -1.200491 16 1 0 2.136186 -0.268475 0.332104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075880 0.000000 3 C 1.374010 2.113272 0.000000 4 H 2.141312 2.461409 1.063438 0.000000 5 H 2.122394 3.062216 1.066809 1.819108 0.000000 6 C 1.384319 2.120744 2.420414 3.391017 2.671313 7 H 2.141696 3.076620 2.690013 3.749906 2.497673 8 H 2.149573 2.451808 3.396969 4.283289 3.748459 9 C 2.850427 3.669018 2.690161 3.438354 2.395240 10 H 3.594410 4.533963 3.257136 4.034806 2.612864 11 C 2.784633 3.415889 2.199992 2.550824 2.163358 12 H 3.493016 4.148923 2.525399 2.615056 2.252443 13 H 2.610305 2.906825 2.285056 2.397095 2.705514 14 C 2.760873 3.401084 3.245405 4.090355 3.238065 15 H 2.642199 2.942132 3.379310 4.079788 3.691644 16 H 3.527345 4.195090 4.103209 5.033359 3.955029 6 7 8 9 10 6 C 0.000000 7 H 1.070642 0.000000 8 H 1.084578 1.846263 0.000000 9 C 2.731761 2.500557 3.555979 0.000000 10 H 3.296587 2.712924 4.151131 1.076190 0.000000 11 C 3.299507 3.347939 4.193070 1.372880 2.109779 12 H 4.113580 4.028928 5.089510 2.136850 2.451495 13 H 3.377847 3.743267 4.123401 2.122730 3.060742 14 C 2.200002 2.214075 2.652449 1.384275 2.118317 15 H 2.332011 2.787683 2.525192 2.144218 3.077580 16 H 2.582026 2.332262 2.786474 2.149590 2.449895 11 12 13 14 15 11 C 0.000000 12 H 1.062608 0.000000 13 H 1.067272 1.820560 0.000000 14 C 2.425123 3.391535 2.681477 0.000000 15 H 2.700683 3.759049 2.514587 1.073116 0.000000 16 H 3.398945 4.279917 3.755907 1.082456 1.843747 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408728 -0.190728 0.266754 2 1 0 1.967650 -0.276425 1.182058 3 6 0 0.870686 -1.327252 -0.287074 4 1 0 0.998140 -2.288978 0.148515 5 1 0 0.318202 -1.272277 -1.198019 6 6 0 1.217034 1.068228 -0.276036 7 1 0 0.722292 1.192415 -1.217356 8 1 0 1.688628 1.938245 0.167786 9 6 0 -1.363313 0.171485 -0.289596 10 1 0 -1.815440 0.234459 -1.264173 11 6 0 -1.235033 -1.064794 0.293466 12 1 0 -1.573917 -1.952270 -0.182642 13 1 0 -0.799892 -1.161729 1.263169 14 6 0 -0.891547 1.335880 0.291642 15 1 0 -0.492417 1.333867 1.287769 16 1 0 -1.052580 2.295776 -0.182044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5847853 3.8192577 2.3800197 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0687036029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.583447629 A.U. after 13 cycles Convg = 0.3714D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000253564 0.027331619 0.013354426 2 1 0.000227484 -0.001680503 -0.000606026 3 6 0.009280752 -0.023928349 -0.001001698 4 1 -0.005540572 0.007265431 -0.000833928 5 1 -0.002833198 0.027108610 0.011007387 6 6 0.000095151 -0.025705268 -0.006691308 7 1 0.003217416 0.024592903 0.006261167 8 1 -0.006617510 -0.002131794 0.006031644 9 6 0.000914530 -0.039647288 -0.014820735 10 1 0.000295693 0.001387448 0.000624880 11 6 0.015876198 0.025788300 -0.002146815 12 1 -0.006504896 -0.007339757 0.001381412 13 1 -0.003224526 -0.019592537 -0.007761423 14 6 0.000479867 0.026008398 0.002815892 15 1 0.000602213 -0.018548516 -0.001779272 16 1 -0.006015035 -0.000908697 -0.005835603 ------------------------------------------------------------------- Cartesian Forces: Max 0.039647288 RMS 0.013192145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012674039 RMS 0.005598404 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.39D-02 DEPred=-1.41D-02 R= 9.90D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9957D-01 Trust test= 9.90D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.590 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07091493 RMS(Int)= 0.00534355 Iteration 2 RMS(Cart)= 0.00426836 RMS(Int)= 0.00421524 Iteration 3 RMS(Cart)= 0.00005040 RMS(Int)= 0.00421519 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00421519 Iteration 1 RMS(Cart)= 0.00011479 RMS(Int)= 0.00013066 Iteration 2 RMS(Cart)= 0.00006938 RMS(Int)= 0.00014536 Iteration 3 RMS(Cart)= 0.00004198 RMS(Int)= 0.00016602 Iteration 4 RMS(Cart)= 0.00002544 RMS(Int)= 0.00018152 Iteration 5 RMS(Cart)= 0.00001544 RMS(Int)= 0.00019179 Iteration 6 RMS(Cart)= 0.00000939 RMS(Int)= 0.00019833 Iteration 7 RMS(Cart)= 0.00000572 RMS(Int)= 0.00020242 Iteration 8 RMS(Cart)= 0.00000350 RMS(Int)= 0.00020497 Iteration 9 RMS(Cart)= 0.00000214 RMS(Int)= 0.00020655 Iteration 10 RMS(Cart)= 0.00000132 RMS(Int)= 0.00020752 Iteration 11 RMS(Cart)= 0.00000081 RMS(Int)= 0.00020813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 -0.00017 0.00088 0.00000 0.00088 2.03400 R2 2.59650 -0.00431 -0.02870 0.00000 -0.03207 2.56443 R3 2.61598 -0.00446 -0.03057 0.00000 -0.03515 2.58083 R4 4.93276 0.00153 0.09379 0.00000 0.09931 5.03207 R5 4.99303 0.00288 0.09812 0.00000 0.10566 5.09870 R6 2.00961 0.00612 0.01938 0.00000 0.01992 2.02952 R7 2.01598 -0.00319 -0.01431 0.00000 -0.01276 2.00322 R8 5.08367 -0.00023 0.08471 0.00000 0.08426 5.16793 R9 4.15738 -0.00546 -0.00001 0.00000 0.00000 4.15738 R10 4.77231 0.00094 0.07237 0.00000 0.07020 4.84251 R11 4.31813 0.00913 0.12665 0.00000 0.12392 4.44205 R12 4.82036 0.00136 0.05045 0.00000 0.04944 4.86980 R13 4.52635 0.00960 0.16626 0.00000 0.17309 4.69944 R14 4.08815 0.01214 0.17844 0.00000 0.17379 4.26195 R15 2.02322 -0.00605 -0.02550 0.00000 -0.02447 1.99875 R16 2.04956 -0.00565 -0.03166 0.00000 -0.03010 2.01945 R17 4.15740 -0.00385 0.00000 0.00000 0.00000 4.15740 R18 4.40686 0.00608 0.09139 0.00000 0.08885 4.49571 R19 4.87932 -0.00175 0.03873 0.00000 0.03556 4.91488 R20 4.72537 0.00522 0.14218 0.00000 0.15133 4.87669 R21 4.18400 0.01137 0.15407 0.00000 0.15030 4.33430 R22 5.01240 -0.00557 -0.01807 0.00000 -0.02076 4.99165 R23 2.03371 0.00015 0.00206 0.00000 0.00206 2.03577 R24 2.59437 -0.00553 -0.03475 0.00000 -0.03637 2.55800 R25 2.61590 -0.00727 -0.03638 0.00000 -0.03988 2.57602 R26 2.00804 0.00676 0.01794 0.00000 0.01908 2.02711 R27 2.01685 -0.00154 -0.00629 0.00000 -0.00565 2.01121 R28 2.02790 -0.00545 -0.02418 0.00000 -0.02397 2.00393 R29 2.04554 -0.00666 -0.03495 0.00000 -0.03320 2.01234 A1 2.07197 0.00281 0.03352 0.00000 0.03458 2.10655 A2 2.06912 0.00226 0.02771 0.00000 0.02851 2.09763 A3 2.14121 -0.00527 -0.06298 0.00000 -0.07047 2.07074 A4 2.13650 0.00020 0.00685 0.00000 0.00245 2.13895 A5 2.09943 -0.00145 -0.01655 0.00000 -0.02621 2.07322 A6 2.04703 0.00102 0.01240 0.00000 0.00850 2.05553 A7 2.11089 -0.00224 -0.03752 0.00000 -0.04647 2.06442 A8 2.10466 0.00096 0.01899 0.00000 0.01553 2.12019 A9 2.05744 -0.00044 0.00348 0.00000 0.00149 2.05893 A10 2.06752 0.00296 0.03007 0.00000 0.02996 2.09748 A11 2.06485 0.00244 0.02458 0.00000 0.02430 2.08914 A12 2.14992 -0.00563 -0.05642 0.00000 -0.06232 2.08760 A13 2.13175 -0.00110 0.00401 0.00000 -0.00189 2.12987 A14 2.10106 0.00181 -0.00477 0.00000 -0.01407 2.08699 A15 2.05022 -0.00095 0.00464 0.00000 -0.00046 2.04975 A16 2.11173 -0.00201 -0.02752 0.00000 -0.03568 2.07605 A17 2.10770 0.00105 0.01253 0.00000 0.00804 2.11574 A18 2.05240 -0.00082 -0.00165 0.00000 -0.00471 2.04770 D1 -0.01528 -0.00687 -0.10471 0.00000 -0.10308 -0.11835 D2 -3.13351 0.00515 0.06610 0.00000 0.06604 -3.06747 D3 -3.11118 -0.00158 -0.00884 0.00000 -0.01123 -3.12241 D4 0.05377 0.01045 0.16197 0.00000 0.15789 0.21166 D5 3.07167 -0.00580 -0.07151 0.00000 -0.06906 3.00261 D6 0.08623 0.00734 0.08045 0.00000 0.07969 0.16592 D7 -0.11553 -0.01107 -0.16724 0.00000 -0.16026 -0.27579 D8 -3.10097 0.00208 -0.01528 0.00000 -0.01151 -3.11248 D9 -0.00905 -0.00805 -0.10475 0.00000 -0.10342 -0.11247 D10 -3.13118 0.00670 0.07706 0.00000 0.07677 -3.05441 D11 -3.10444 -0.00207 -0.00219 0.00000 -0.00577 -3.11021 D12 0.05662 0.01267 0.17961 0.00000 0.17442 0.23103 D13 3.07019 -0.00574 -0.07222 0.00000 -0.07027 2.99993 D14 0.09380 0.00721 0.08710 0.00000 0.08616 0.17996 D15 -0.11754 -0.01170 -0.17464 0.00000 -0.16729 -0.28483 D16 -3.09393 0.00126 -0.01532 0.00000 -0.01086 -3.10479 Item Value Threshold Converged? Maximum Force 0.013862 0.000450 NO RMS Force 0.005520 0.000300 NO Maximum Displacement 0.196559 0.001800 NO RMS Displacement 0.073198 0.001200 NO Predicted change in Energy=-1.558465D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090629 2.556733 -0.430864 2 1 0 0.087809 2.988943 -1.416618 3 6 0 -1.073545 2.235315 0.187959 4 1 0 -2.034061 2.489635 -0.219670 5 1 0 -1.039486 1.874983 1.184315 6 6 0 1.267016 2.173943 0.147726 7 1 0 1.252233 1.872943 1.161577 8 1 0 2.210396 2.425734 -0.286610 9 6 0 -0.006314 -0.267887 0.459731 10 1 0 -0.013192 -0.614806 1.479601 11 6 0 -1.166311 0.064032 -0.153918 12 1 0 -2.120997 -0.100359 0.306778 13 1 0 -1.158221 0.328962 -1.184669 14 6 0 1.180925 -0.003337 -0.155670 15 1 0 1.184157 0.211229 -1.194162 16 1 0 2.107361 -0.283369 0.288494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076348 0.000000 3 C 1.357038 2.119284 0.000000 4 H 2.136214 2.486830 1.073978 0.000000 5 H 2.085843 3.045743 1.060059 1.827060 0.000000 6 C 1.365717 2.121775 2.341712 3.336428 2.546339 7 H 2.086327 3.041124 2.547252 3.617717 2.291832 8 H 2.128704 2.469716 3.323514 4.245465 3.609525 9 C 2.963281 3.759852 2.734751 3.489594 2.486836 10 H 3.703959 4.624424 3.303919 4.075413 2.709155 11 C 2.805380 3.423790 2.199991 2.576988 2.255326 12 H 3.534903 4.170456 2.562547 2.644385 2.416963 13 H 2.662858 2.946505 2.350630 2.523257 2.831318 14 C 2.796147 3.426169 3.195666 4.068801 3.202166 15 H 2.698114 2.994522 3.332327 4.061736 3.656476 16 H 3.556806 4.206427 4.058577 5.009906 3.919646 6 7 8 9 10 6 C 0.000000 7 H 1.057693 0.000000 8 H 1.068649 1.822334 0.000000 9 C 2.771507 2.580636 3.567411 0.000000 10 H 3.345137 2.809152 4.160375 1.077281 0.000000 11 C 3.234779 3.294244 4.122790 1.353635 2.111608 12 H 4.083672 4.000410 5.049180 2.126815 2.466376 13 H 3.325809 3.701221 4.068236 2.094557 3.049610 14 C 2.200002 2.293611 2.641466 1.363173 2.115164 15 H 2.379028 2.883649 2.604006 2.093355 3.043844 16 H 2.600842 2.478548 2.771390 2.120657 2.454655 11 12 13 14 15 11 C 0.000000 12 H 1.072702 0.000000 13 H 1.064284 1.826381 0.000000 14 C 2.348204 3.335560 2.576988 0.000000 15 H 2.574583 3.643343 2.345355 1.060431 0.000000 16 H 3.321648 4.232356 3.634444 1.064886 1.815269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470297 -0.075448 0.280218 2 1 0 2.006944 -0.112429 1.212510 3 6 0 0.988395 -1.210070 -0.287193 4 1 0 1.206690 -2.187676 0.100185 5 1 0 0.524330 -1.147900 -1.238247 6 6 0 1.123548 1.127636 -0.265252 7 1 0 0.712327 1.136208 -1.239695 8 1 0 1.498063 2.047682 0.128785 9 6 0 -1.433744 0.059601 -0.293663 10 1 0 -1.890466 0.079831 -1.269127 11 6 0 -1.132176 -1.122898 0.292067 12 1 0 -1.423952 -2.061461 -0.137649 13 1 0 -0.755366 -1.135140 1.287338 14 6 0 -1.006661 1.221896 0.276349 15 1 0 -0.679281 1.208979 1.284897 16 1 0 -1.257245 2.167605 -0.144156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8234121 3.6825320 2.3906755 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1605526912 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.597577700 A.U. after 14 cycles Convg = 0.6939D-08 -V/T = 2.0003 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 0.000633174 0.015308860 -0.004607941 2 1 -0.000532418 -0.002034072 0.000504877 3 6 -0.021179049 -0.017029228 -0.001516527 4 1 0.000661635 0.002601862 0.002876711 5 1 -0.005370359 0.016747917 0.012587158 6 6 0.012954752 -0.022437903 -0.001433705 7 1 0.006670638 0.013140413 0.013331249 8 1 0.003948338 -0.000372421 0.000649216 9 6 0.001998033 -0.022887235 0.005070306 10 1 -0.000427264 0.001701227 -0.000860549 11 6 -0.018930821 0.020672992 -0.003544096 12 1 -0.000701783 -0.002991304 -0.002379524 13 1 -0.004466643 -0.012235877 -0.007662830 14 6 0.014663971 0.021404086 -0.003552265 15 1 0.003695860 -0.009927329 -0.010198590 16 1 0.006381937 -0.001661988 0.000736509 ------------------------------------------------------------------- Cartesian Forces: Max 0.022887235 RMS 0.010322239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022413164 RMS 0.007525909 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.01856 0.01926 0.02038 0.02112 0.02132 Eigenvalues --- 0.02174 0.02214 0.02275 0.02278 0.02386 Eigenvalues --- 0.02568 0.02696 0.02948 0.03145 0.10862 Eigenvalues --- 0.13337 0.14634 0.14829 0.15132 0.15281 Eigenvalues --- 0.15370 0.15664 0.15887 0.15920 0.17211 Eigenvalues --- 0.21277 0.31007 0.31700 0.34585 0.34794 Eigenvalues --- 0.34937 0.35873 0.36484 0.36525 0.36581 Eigenvalues --- 0.36986 0.43180 0.44195 0.46394 0.52163 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.87935797D-02 EMin= 1.85601103D-02 Quartic linear search produced a step of 0.16198. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.05905786 RMS(Int)= 0.00652078 Iteration 2 RMS(Cart)= 0.00835105 RMS(Int)= 0.00108196 Iteration 3 RMS(Cart)= 0.00003866 RMS(Int)= 0.00108124 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00108124 Iteration 1 RMS(Cart)= 0.00006773 RMS(Int)= 0.00007962 Iteration 2 RMS(Cart)= 0.00004115 RMS(Int)= 0.00008859 Iteration 3 RMS(Cart)= 0.00002501 RMS(Int)= 0.00010120 Iteration 4 RMS(Cart)= 0.00001521 RMS(Int)= 0.00011065 Iteration 5 RMS(Cart)= 0.00000926 RMS(Int)= 0.00011690 Iteration 6 RMS(Cart)= 0.00000564 RMS(Int)= 0.00012086 Iteration 7 RMS(Cart)= 0.00000344 RMS(Int)= 0.00012332 Iteration 8 RMS(Cart)= 0.00000210 RMS(Int)= 0.00012485 Iteration 9 RMS(Cart)= 0.00000128 RMS(Int)= 0.00012578 Iteration 10 RMS(Cart)= 0.00000078 RMS(Int)= 0.00012636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03400 -0.00128 0.00014 -0.00283 -0.00268 2.03132 R2 2.56443 0.01896 -0.00519 0.03189 0.02646 2.59089 R3 2.58083 0.02007 -0.00569 0.03425 0.02797 2.60880 R4 5.03207 0.00673 0.01609 0.10033 0.11701 5.14908 R5 5.09870 0.00733 0.01712 0.11114 0.12948 5.22818 R6 2.02952 0.00004 0.00323 -0.00126 0.00238 2.03190 R7 2.00322 0.00464 -0.00207 0.00504 0.00317 2.00639 R8 5.16793 -0.00439 0.01365 -0.00159 0.01168 5.17961 R9 4.15738 -0.01135 0.00000 0.00000 0.00001 4.15739 R10 4.84251 -0.00414 0.01137 0.01623 0.02697 4.86948 R11 4.44205 0.00599 0.02007 0.17520 0.19422 4.63627 R12 4.86980 -0.00208 0.00801 0.03682 0.04408 4.91388 R13 4.69944 0.01519 0.02804 0.21203 0.24109 4.94053 R14 4.26195 0.00634 0.02815 0.18954 0.21694 4.47888 R15 1.99875 0.00644 -0.00396 0.00842 0.00483 2.00358 R16 2.01945 0.00731 -0.00488 0.00552 0.00140 2.02085 R17 4.15740 -0.01471 0.00000 0.00000 0.00001 4.15741 R18 4.49571 0.00432 0.01439 0.15309 0.16739 4.66310 R19 4.91488 -0.00465 0.00576 -0.00324 0.00149 4.91637 R20 4.87669 0.00942 0.02451 0.14121 0.16719 5.04389 R21 4.33430 0.00737 0.02435 0.20457 0.22754 4.56183 R22 4.99165 -0.00719 -0.00336 -0.05058 -0.05530 4.93635 R23 2.03577 -0.00136 0.00033 -0.00284 -0.00251 2.03326 R24 2.55800 0.02241 -0.00589 0.03438 0.02831 2.58631 R25 2.57602 0.02027 -0.00646 0.03415 0.02702 2.60305 R26 2.02711 0.00223 0.00309 0.00204 0.00546 2.03257 R27 2.01121 0.00175 -0.00091 0.00092 0.00037 2.01158 R28 2.00393 0.00558 -0.00388 0.00722 0.00316 2.00709 R29 2.01234 0.00886 -0.00538 0.01014 0.00533 2.01767 A1 2.10655 -0.00680 0.00560 -0.02464 -0.01902 2.08753 A2 2.09763 -0.00574 0.00462 -0.02011 -0.01551 2.08212 A3 2.07074 0.01295 -0.01142 0.04308 0.03082 2.10156 A4 2.13895 0.00039 0.00040 -0.00067 -0.00210 2.13685 A5 2.07322 -0.00102 -0.00425 0.00256 -0.00404 2.06919 A6 2.05553 -0.00013 0.00138 -0.01263 -0.01279 2.04274 A7 2.06442 0.00154 -0.00753 0.00801 -0.00131 2.06310 A8 2.12019 -0.00099 0.00252 0.00224 0.00358 2.12377 A9 2.05893 -0.00196 0.00024 -0.02045 -0.02074 2.03819 A10 2.09748 -0.00528 0.00485 -0.02075 -0.01583 2.08165 A11 2.08914 -0.00422 0.00394 -0.01630 -0.01246 2.07669 A12 2.08760 0.00987 -0.01009 0.03478 0.02366 2.11127 A13 2.12987 -0.00063 -0.00031 -0.00389 -0.00729 2.12258 A14 2.08699 0.00044 -0.00228 0.00281 -0.00296 2.08403 A15 2.04975 -0.00114 -0.00008 -0.01611 -0.01917 2.03058 A16 2.07605 0.00007 -0.00578 0.00178 -0.00536 2.07069 A17 2.11574 0.00016 0.00130 0.00539 0.00564 2.12139 A18 2.04770 -0.00145 -0.00076 -0.01607 -0.01748 2.03022 D1 -0.11835 -0.00310 -0.01670 -0.05246 -0.06904 -0.18739 D2 -3.06747 0.00156 0.01070 0.01498 0.02571 -3.04176 D3 -3.12241 -0.00604 -0.00182 -0.03718 -0.03978 3.12100 D4 0.21166 -0.00138 0.02557 0.03027 0.05497 0.26663 D5 3.00261 -0.00248 -0.01119 -0.01303 -0.02446 2.97816 D6 0.16592 0.00313 0.01291 0.02865 0.04195 0.20787 D7 -0.27579 0.00035 -0.02596 -0.02864 -0.05393 -0.32972 D8 -3.11248 0.00596 -0.00186 0.01305 0.01247 -3.10001 D9 -0.11247 -0.00475 -0.01675 -0.06764 -0.08399 -0.19646 D10 -3.05441 0.00331 0.01243 0.03651 0.04931 -3.00511 D11 -3.11021 -0.00737 -0.00093 -0.04827 -0.04968 3.12329 D12 0.23103 0.00069 0.02825 0.05589 0.08362 0.31465 D13 2.99993 -0.00215 -0.01138 -0.01227 -0.02306 2.97687 D14 0.17996 0.00246 0.01396 0.02250 0.03662 0.21659 D15 -0.28483 0.00037 -0.02710 -0.03195 -0.05756 -0.34239 D16 -3.10479 0.00498 -0.00176 0.00282 0.00212 -3.10267 Item Value Threshold Converged? Maximum Force 0.019385 0.000450 NO RMS Force 0.006651 0.000300 NO Maximum Displacement 0.188895 0.001800 NO RMS Displacement 0.064297 0.001200 NO Predicted change in Energy=-1.240144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083286 2.526092 -0.401322 2 1 0 0.082453 2.890550 -1.412580 3 6 0 -1.107003 2.245411 0.218497 4 1 0 -2.055938 2.530234 -0.199271 5 1 0 -1.093225 1.974942 1.245115 6 6 0 1.279138 2.162117 0.184586 7 1 0 1.284133 1.949961 1.223380 8 1 0 2.220093 2.403909 -0.262332 9 6 0 0.004013 -0.251752 0.424699 10 1 0 -0.001379 -0.559396 1.455718 11 6 0 -1.177317 0.082934 -0.179917 12 1 0 -2.125887 -0.120495 0.284550 13 1 0 -1.194344 0.266000 -1.228399 14 6 0 1.210744 -0.004378 -0.191773 15 1 0 1.223470 0.149838 -1.242547 16 1 0 2.136161 -0.293274 0.255595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074929 0.000000 3 C 1.371038 2.119297 0.000000 4 H 2.148749 2.484887 1.075236 0.000000 5 H 2.097308 3.046949 1.061738 1.822476 0.000000 6 C 1.380518 2.124526 2.387835 3.377216 2.605353 7 H 2.100862 3.045821 2.610482 3.676511 2.377589 8 H 2.144806 2.475762 3.365395 4.278362 3.665308 9 C 2.899140 3.640852 2.740930 3.517412 2.614418 10 H 3.602222 4.487347 3.258843 4.062759 2.767553 11 C 2.758108 3.314994 2.199997 2.600313 2.370123 12 H 3.515009 4.101634 2.576819 2.695429 2.525853 13 H 2.724777 2.924447 2.453406 2.632148 3.008152 14 C 2.778192 3.338265 3.256044 4.134673 3.360153 15 H 2.766633 2.973606 3.457915 4.184403 3.858308 16 H 3.548895 4.139717 4.118787 5.074721 4.068524 6 7 8 9 10 6 C 0.000000 7 H 1.060249 0.000000 8 H 1.069390 1.813678 0.000000 9 C 2.740504 2.669109 3.526409 0.000000 10 H 3.265292 2.829027 4.082622 1.075953 0.000000 11 C 3.238833 3.393195 4.115351 1.368618 2.114408 12 H 4.100549 4.098345 5.055615 2.138538 2.465321 13 H 3.421973 3.871666 4.142743 2.106385 3.051054 14 C 2.200005 2.414019 2.612204 1.377473 2.119319 15 H 2.467604 3.053673 2.652341 2.104295 3.046950 16 H 2.601629 2.587405 2.747742 2.139247 2.465805 11 12 13 14 15 11 C 0.000000 12 H 1.075592 0.000000 13 H 1.064480 1.818286 0.000000 14 C 2.389686 3.372458 2.632897 0.000000 15 H 2.626297 3.690975 2.420645 1.062106 0.000000 16 H 3.363085 4.265648 3.688806 1.067706 1.809360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426357 0.029720 0.312354 2 1 0 1.860200 0.038383 1.295805 3 6 0 1.095851 -1.165868 -0.271667 4 1 0 1.403086 -2.111741 0.137066 5 1 0 0.754781 -1.162438 -1.277126 6 6 0 1.030019 1.221039 -0.261671 7 1 0 0.746219 1.215128 -1.283215 8 1 0 1.308158 2.165527 0.155672 9 6 0 -1.402617 -0.039712 -0.317803 10 1 0 -1.781197 -0.055238 -1.324834 11 6 0 -1.034107 -1.216078 0.276736 12 1 0 -1.275242 -2.168663 -0.160681 13 1 0 -0.778727 -1.221877 1.310112 14 6 0 -1.105467 1.172513 0.264987 15 1 0 -0.878522 1.196697 1.302282 16 1 0 -1.418969 2.094546 -0.172699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6454602 3.7323804 2.3846590 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7347892559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.609499805 A.U. after 14 cycles Convg = 0.6409D-08 -V/T = 2.0013 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 0.003108890 0.014716963 0.002093438 2 1 -0.000235763 -0.000414304 -0.000296232 3 6 -0.003653807 -0.017292670 -0.007702006 4 1 0.002170835 0.000725731 0.000911133 5 1 -0.004070169 0.009666182 0.009764119 6 6 -0.003038280 -0.019521986 -0.008764657 7 1 0.004532611 0.006209611 0.010119773 8 1 0.002220114 0.000954211 -0.001047928 9 6 0.001751075 -0.018352711 -0.001100006 10 1 -0.000197892 0.000533292 -0.000094501 11 6 -0.006354688 0.014221501 0.004778162 12 1 0.001767871 -0.000972236 -0.001067925 13 1 -0.002704077 -0.005318295 -0.006458024 14 6 -0.001350558 0.020434356 0.005343042 15 1 0.002723110 -0.004248967 -0.008512282 16 1 0.003330728 -0.001340679 0.002033894 ------------------------------------------------------------------- Cartesian Forces: Max 0.020434356 RMS 0.007502745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008366917 RMS 0.003262761 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.19D-02 DEPred=-1.24D-02 R= 9.61D-01 SS= 1.41D+00 RLast= 5.78D-01 DXNew= 8.4853D-01 1.7329D+00 Trust test= 9.61D-01 RLast= 5.78D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01511 0.01931 0.02045 0.02134 0.02168 Eigenvalues --- 0.02207 0.02252 0.02285 0.02295 0.02448 Eigenvalues --- 0.02600 0.02768 0.03149 0.03897 0.11345 Eigenvalues --- 0.13347 0.14708 0.15088 0.15236 0.15384 Eigenvalues --- 0.15475 0.15665 0.15847 0.15906 0.17235 Eigenvalues --- 0.22330 0.30975 0.31729 0.33912 0.34484 Eigenvalues --- 0.34539 0.35180 0.36147 0.36525 0.36536 Eigenvalues --- 0.36864 0.43510 0.44065 0.46530 0.50584 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.70874883D-03 EMin= 1.51118597D-02 Quartic linear search produced a step of 0.60117. Iteration 1 RMS(Cart)= 0.04196190 RMS(Int)= 0.01469290 Iteration 2 RMS(Cart)= 0.01776337 RMS(Int)= 0.00175206 Iteration 3 RMS(Cart)= 0.00017111 RMS(Int)= 0.00174289 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00174289 Iteration 1 RMS(Cart)= 0.00008834 RMS(Int)= 0.00011293 Iteration 2 RMS(Cart)= 0.00005407 RMS(Int)= 0.00012546 Iteration 3 RMS(Cart)= 0.00003316 RMS(Int)= 0.00014355 Iteration 4 RMS(Cart)= 0.00002039 RMS(Int)= 0.00015752 Iteration 5 RMS(Cart)= 0.00001257 RMS(Int)= 0.00016703 Iteration 6 RMS(Cart)= 0.00000777 RMS(Int)= 0.00017326 Iteration 7 RMS(Cart)= 0.00000482 RMS(Int)= 0.00017726 Iteration 8 RMS(Cart)= 0.00000299 RMS(Int)= 0.00017982 Iteration 9 RMS(Cart)= 0.00000187 RMS(Int)= 0.00018145 Iteration 10 RMS(Cart)= 0.00000117 RMS(Int)= 0.00018249 Iteration 11 RMS(Cart)= 0.00000074 RMS(Int)= 0.00018315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03132 0.00014 -0.00161 0.00114 -0.00047 2.03085 R2 2.59089 0.00428 0.01590 0.00548 0.02177 2.61266 R3 2.60880 0.00254 0.01681 -0.00187 0.01511 2.62391 R4 5.14908 0.00399 0.07034 0.17692 0.24637 5.39545 R5 5.22818 0.00225 0.07784 0.07135 0.14927 5.37745 R6 2.03190 -0.00110 0.00143 -0.00654 -0.00541 2.02649 R7 2.00639 0.00552 0.00191 0.01839 0.02127 2.02766 R8 5.17961 -0.00188 0.00702 0.03499 0.03907 5.21868 R9 4.15739 -0.00547 0.00001 0.00000 0.00000 4.15739 R10 4.86948 -0.00095 0.01621 0.05377 0.06976 4.93924 R11 4.63627 0.00010 0.11676 -0.03536 0.08239 4.71865 R12 4.91388 -0.00178 0.02650 -0.02198 0.00506 4.91894 R13 4.94053 0.00666 0.14494 0.13513 0.28132 5.22186 R14 4.47888 0.00228 0.13041 0.07156 0.19934 4.67822 R15 2.00358 0.00780 0.00290 0.02743 0.03012 2.03370 R16 2.02085 0.00396 0.00084 0.00811 0.00942 2.03027 R17 4.15741 -0.00837 0.00000 0.00000 0.00000 4.15740 R18 4.66310 -0.00011 0.10063 -0.00819 0.09170 4.75480 R19 4.91637 -0.00231 0.00089 -0.02320 -0.02223 4.89413 R20 5.04389 0.00503 0.10051 0.19589 0.29690 5.34079 R21 4.56183 0.00057 0.13679 -0.01528 0.12176 4.68360 R22 4.93635 -0.00243 -0.03324 0.05355 0.01948 4.95583 R23 2.03326 -0.00024 -0.00151 -0.00034 -0.00185 2.03141 R24 2.58631 0.00631 0.01702 0.00983 0.02790 2.61421 R25 2.60305 0.00441 0.01625 0.00579 0.02183 2.62487 R26 2.03257 -0.00133 0.00328 -0.00878 -0.00537 2.02720 R27 2.01158 0.00479 0.00022 0.01740 0.01734 2.02892 R28 2.00709 0.00748 0.00190 0.02577 0.02800 2.03509 R29 2.01767 0.00538 0.00320 0.01535 0.01851 2.03619 A1 2.08753 -0.00153 -0.01144 -0.00698 -0.02011 2.06741 A2 2.08212 -0.00108 -0.00932 -0.00432 -0.01578 2.06634 A3 2.10156 0.00241 0.01853 -0.00343 0.01272 2.11428 A4 2.13685 -0.00254 -0.00126 -0.02855 -0.03457 2.10229 A5 2.06919 0.00168 -0.00243 0.01285 0.00362 2.07280 A6 2.04274 -0.00048 -0.00769 -0.01623 -0.02957 2.01317 A7 2.06310 0.00190 -0.00079 0.00995 0.00803 2.07113 A8 2.12377 -0.00246 0.00215 -0.01384 -0.01309 2.11067 A9 2.03819 -0.00095 -0.01247 -0.00965 -0.02320 2.01499 A10 2.08165 -0.00107 -0.00952 -0.00719 -0.01801 2.06363 A11 2.07669 -0.00054 -0.00749 -0.00412 -0.01286 2.06382 A12 2.11127 0.00138 0.01423 -0.00124 0.01084 2.12211 A13 2.12258 -0.00133 -0.00438 -0.00625 -0.01394 2.10864 A14 2.08403 0.00027 -0.00178 -0.00082 -0.00502 2.07901 A15 2.03058 -0.00016 -0.01153 -0.00113 -0.01617 2.01441 A16 2.07069 0.00179 -0.00322 0.01145 0.00637 2.07707 A17 2.12139 -0.00258 0.00339 -0.02227 -0.02033 2.10106 A18 2.03022 -0.00074 -0.01051 -0.00995 -0.02212 2.00810 D1 -0.18739 -0.00293 -0.04151 -0.06312 -0.10303 -0.29042 D2 -3.04176 0.00256 0.01546 0.06946 0.08494 -2.95682 D3 3.12100 -0.00143 -0.02391 0.03904 0.01642 3.13741 D4 0.26663 0.00407 0.03305 0.17163 0.20439 0.47102 D5 2.97816 -0.00223 -0.01470 -0.01578 -0.02967 2.94848 D6 0.20787 0.00256 0.02522 0.02766 0.05322 0.26109 D7 -0.32972 -0.00377 -0.03242 -0.11788 -0.14946 -0.47918 D8 -3.10001 0.00102 0.00750 -0.07445 -0.06657 3.11661 D9 -0.19646 -0.00253 -0.05049 -0.01794 -0.06790 -0.26436 D10 -3.00511 0.00176 0.02964 0.01105 0.04014 -2.96497 D11 3.12329 -0.00103 -0.02987 0.06399 0.03452 -3.12537 D12 0.31465 0.00326 0.05027 0.09299 0.14256 0.45721 D13 2.97687 -0.00238 -0.01386 -0.03076 -0.04468 2.93219 D14 0.21659 0.00232 0.02202 0.03358 0.05532 0.27191 D15 -0.34239 -0.00393 -0.03461 -0.11277 -0.14762 -0.49001 D16 -3.10267 0.00077 0.00127 -0.04843 -0.04762 3.13289 Item Value Threshold Converged? Maximum Force 0.007107 0.000450 NO RMS Force 0.002614 0.000300 NO Maximum Displacement 0.164807 0.001800 NO RMS Displacement 0.052954 0.001200 NO Predicted change in Energy=-6.032861D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097276 2.564480 -0.371113 2 1 0 0.091165 2.894896 -1.393721 3 6 0 -1.106330 2.225919 0.218956 4 1 0 -2.033722 2.535177 -0.221826 5 1 0 -1.133641 2.062154 1.279025 6 6 0 1.306457 2.175830 0.189960 7 1 0 1.355087 2.017873 1.253380 8 1 0 2.239162 2.421173 -0.283481 9 6 0 -0.010612 -0.302877 0.395169 10 1 0 -0.013189 -0.603205 1.427337 11 6 0 -1.212523 0.065435 -0.182322 12 1 0 -2.145321 -0.171334 0.291616 13 1 0 -1.259106 0.209085 -1.245306 14 6 0 1.206804 0.012034 -0.194844 15 1 0 1.255194 0.123581 -1.264882 16 1 0 2.131695 -0.277528 0.276053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074681 0.000000 3 C 1.382560 2.117133 0.000000 4 H 2.136422 2.453137 1.072373 0.000000 5 H 2.119066 3.055679 1.072992 1.812857 0.000000 6 C 1.388513 2.121800 2.413481 3.384596 2.674521 7 H 2.125992 3.061668 2.678039 3.732005 2.489254 8 H 2.148463 2.463927 3.388641 4.274849 3.734451 9 C 2.969943 3.665547 2.761604 3.539520 2.763289 10 H 3.644290 4.495104 3.264825 4.080653 2.895090 11 C 2.827797 3.342594 2.199998 2.602989 2.475609 12 H 3.599045 4.152589 2.613734 2.757042 2.643283 13 H 2.855148 3.009790 2.497003 2.656735 3.133983 14 C 2.788745 3.315546 3.228483 4.107065 3.442813 15 H 2.845626 3.008612 3.492621 4.209600 3.992000 16 H 3.554531 4.125067 4.093326 5.050732 4.140348 6 7 8 9 10 6 C 0.000000 7 H 1.076186 0.000000 8 H 1.074374 1.818291 0.000000 9 C 2.814385 2.826224 3.597568 0.000000 10 H 3.315961 2.961839 4.140875 1.074976 0.000000 11 C 3.307207 3.530705 4.180175 1.383380 2.115770 12 H 4.175438 4.239160 5.125966 2.141264 2.454050 13 H 3.536974 4.043409 4.249273 2.124148 3.058618 14 C 2.200003 2.478453 2.622512 1.389023 2.120936 15 H 2.516132 3.152772 2.685195 2.130704 3.063504 16 H 2.589864 2.612883 2.758190 2.145766 2.456022 11 12 13 14 15 11 C 0.000000 12 H 1.072748 0.000000 13 H 1.073658 1.814449 0.000000 14 C 2.419948 3.392198 2.687566 0.000000 15 H 2.695356 3.751422 2.515830 1.076924 0.000000 16 H 3.392864 4.278363 3.748181 1.077504 1.817587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451504 -0.168770 0.300375 2 1 0 1.833714 -0.225439 1.303193 3 6 0 0.902699 -1.306959 -0.260704 4 1 0 1.092459 -2.270737 0.169538 5 1 0 0.677830 -1.308503 -1.309867 6 6 0 1.219231 1.085640 -0.247780 7 1 0 1.011377 1.158288 -1.301202 8 1 0 1.628623 1.970214 0.204111 9 6 0 -1.437481 0.158649 -0.305531 10 1 0 -1.791841 0.202187 -1.319487 11 6 0 -1.223268 -1.085510 0.260084 12 1 0 -1.624239 -1.971472 -0.192776 13 1 0 -1.029248 -1.153971 1.313844 14 6 0 -0.909934 1.314065 0.256691 15 1 0 -0.732864 1.344335 1.318527 16 1 0 -1.082313 2.272413 -0.204687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5715831 3.6363253 2.3208536 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3893574822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614370097 A.U. after 14 cycles Convg = 0.2997D-08 -V/T = 2.0024 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 0.002222217 -0.005739054 0.001602134 2 1 0.000131172 0.001113439 -0.000500208 3 6 0.001371191 -0.007663124 0.001265455 4 1 -0.001089883 -0.000272358 -0.000832671 5 1 -0.001690009 0.002171990 0.000006222 6 6 -0.007738778 -0.014063739 0.001028803 7 1 0.001681420 0.002593250 -0.002296631 8 1 -0.000803885 -0.000477530 -0.000457088 9 6 0.003062022 0.002819660 -0.003704446 10 1 0.000089524 -0.000910617 0.000473183 11 6 0.007686815 0.012319009 -0.000783495 12 1 -0.000337162 0.000472278 0.001100324 13 1 -0.001151868 -0.001627540 0.000451252 14 6 -0.001504688 0.009684144 0.000530048 15 1 0.000661739 -0.000633008 0.002921006 16 1 -0.002589825 0.000213201 -0.000803887 ------------------------------------------------------------------- Cartesian Forces: Max 0.014063739 RMS 0.003954750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005714409 RMS 0.002428894 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.87D-03 DEPred=-6.03D-03 R= 8.07D-01 SS= 1.41D+00 RLast= 6.97D-01 DXNew= 1.4270D+00 2.0895D+00 Trust test= 8.07D-01 RLast= 6.97D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01353 0.02002 0.02080 0.02162 0.02174 Eigenvalues --- 0.02274 0.02332 0.02342 0.02370 0.02528 Eigenvalues --- 0.02727 0.02924 0.03226 0.04645 0.10939 Eigenvalues --- 0.13354 0.14630 0.14892 0.14979 0.15207 Eigenvalues --- 0.15280 0.15527 0.15710 0.15922 0.17127 Eigenvalues --- 0.22265 0.31194 0.32161 0.33577 0.34149 Eigenvalues --- 0.34573 0.34806 0.36271 0.36525 0.36547 Eigenvalues --- 0.38220 0.43823 0.44314 0.46611 0.51603 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.05246094D-03 EMin= 1.35275851D-02 Quartic linear search produced a step of -0.02525. Iteration 1 RMS(Cart)= 0.03711156 RMS(Int)= 0.00075748 Iteration 2 RMS(Cart)= 0.00062734 RMS(Int)= 0.00041491 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00041490 Iteration 1 RMS(Cart)= 0.00008229 RMS(Int)= 0.00010232 Iteration 2 RMS(Cart)= 0.00005031 RMS(Int)= 0.00011376 Iteration 3 RMS(Cart)= 0.00003079 RMS(Int)= 0.00013007 Iteration 4 RMS(Cart)= 0.00001888 RMS(Int)= 0.00014251 Iteration 5 RMS(Cart)= 0.00001159 RMS(Int)= 0.00015087 Iteration 6 RMS(Cart)= 0.00000713 RMS(Int)= 0.00015626 Iteration 7 RMS(Cart)= 0.00000439 RMS(Int)= 0.00015968 Iteration 8 RMS(Cart)= 0.00000271 RMS(Int)= 0.00016183 Iteration 9 RMS(Cart)= 0.00000168 RMS(Int)= 0.00016319 Iteration 10 RMS(Cart)= 0.00000104 RMS(Int)= 0.00016404 Iteration 11 RMS(Cart)= 0.00000065 RMS(Int)= 0.00016457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03085 0.00082 0.00001 0.00240 0.00241 2.03326 R2 2.61266 -0.00129 -0.00055 -0.00256 -0.00287 2.60979 R3 2.62391 -0.00411 -0.00038 -0.01179 -0.01195 2.61196 R4 5.39545 -0.00335 -0.00622 -0.01586 -0.02256 5.37289 R5 5.37745 0.00004 -0.00377 0.08045 0.07634 5.45380 R6 2.02649 0.00141 0.00014 0.00196 0.00248 2.02897 R7 2.02766 -0.00082 -0.00054 0.00167 0.00089 2.02855 R8 5.21868 -0.00356 -0.00099 0.05394 0.05267 5.27134 R9 4.15739 -0.00494 0.00000 0.00000 0.00000 4.15739 R10 4.93924 -0.00415 -0.00176 -0.06031 -0.06243 4.87681 R11 4.71865 0.00216 -0.00208 0.09036 0.08734 4.80599 R12 4.91894 -0.00036 -0.00013 0.01105 0.01023 4.92916 R13 5.22186 0.00372 -0.00710 0.13715 0.12992 5.35178 R14 4.67822 -0.00041 -0.00503 0.07422 0.06974 4.74796 R15 2.03370 -0.00300 -0.00076 -0.00291 -0.00304 2.03066 R16 2.03027 0.00181 -0.00024 0.00142 0.00138 2.03166 R17 4.15740 -0.00571 0.00000 0.00000 0.00000 4.15740 R18 4.75480 -0.00079 -0.00232 0.01652 0.01502 4.76982 R19 4.89413 -0.00146 0.00056 0.03841 0.03846 4.93260 R20 5.34079 -0.00246 -0.00750 0.03253 0.02461 5.36540 R21 4.68360 0.00201 -0.00307 0.09649 0.09238 4.77597 R22 4.95583 -0.00426 -0.00049 -0.06385 -0.06472 4.89111 R23 2.03141 0.00071 0.00005 0.00174 0.00179 2.03320 R24 2.61421 -0.00234 -0.00070 -0.00564 -0.00616 2.60805 R25 2.62487 -0.00546 -0.00055 -0.01234 -0.01273 2.61215 R26 2.02720 0.00300 0.00014 0.00324 0.00357 2.03077 R27 2.02892 -0.00093 -0.00044 0.00085 0.00101 2.02993 R28 2.03509 -0.00256 -0.00071 -0.00225 -0.00327 2.03182 R29 2.03619 -0.00184 -0.00047 -0.00591 -0.00610 2.03009 A1 2.06741 -0.00140 0.00051 -0.00265 -0.00242 2.06499 A2 2.06634 -0.00150 0.00040 -0.00344 -0.00308 2.06327 A3 2.11428 0.00319 -0.00032 0.00570 0.00586 2.12014 A4 2.10229 -0.00014 0.00087 -0.00551 -0.00491 2.09738 A5 2.07280 0.00066 -0.00009 0.01569 0.01592 2.08872 A6 2.01317 -0.00005 0.00075 -0.00374 -0.00293 2.01024 A7 2.07113 0.00344 -0.00020 0.01655 0.01580 2.08694 A8 2.11067 -0.00421 0.00033 -0.02143 -0.02152 2.08915 A9 2.01499 -0.00106 0.00059 -0.01212 -0.01179 2.00320 A10 2.06363 -0.00079 0.00045 -0.00158 -0.00113 2.06250 A11 2.06382 -0.00115 0.00032 -0.00271 -0.00262 2.06121 A12 2.12211 0.00213 -0.00027 0.00472 0.00478 2.12688 A13 2.10864 -0.00375 0.00035 -0.01989 -0.01995 2.08869 A14 2.07901 0.00310 0.00013 0.01205 0.01171 2.09072 A15 2.01441 -0.00099 0.00041 -0.00879 -0.00865 2.00576 A16 2.07707 0.00108 -0.00016 0.01181 0.01204 2.08910 A17 2.10106 -0.00206 0.00051 -0.00654 -0.00633 2.09472 A18 2.00810 0.00001 0.00056 0.00028 0.00076 2.00886 D1 -0.29042 0.00082 0.00260 0.02264 0.02475 -0.26567 D2 -2.95682 -0.00025 -0.00214 0.00843 0.00599 -2.95083 D3 3.13741 -0.00007 -0.00041 0.02478 0.02386 -3.12191 D4 0.47102 -0.00114 -0.00516 0.01056 0.00510 0.47611 D5 2.94848 -0.00310 0.00075 -0.03900 -0.03931 2.90917 D6 0.26109 0.00167 -0.00134 0.00600 0.00489 0.26598 D7 -0.47918 -0.00220 0.00377 -0.04101 -0.03832 -0.51750 D8 3.11661 0.00257 0.00168 0.00399 0.00588 3.12249 D9 -0.26436 -0.00160 0.00171 -0.00536 -0.00389 -0.26825 D10 -2.96497 0.00283 -0.00101 0.03948 0.03946 -2.92551 D11 -3.12537 -0.00215 -0.00087 -0.00665 -0.00769 -3.13306 D12 0.45721 0.00228 -0.00360 0.03819 0.03566 0.49287 D13 2.93219 -0.00129 0.00113 -0.00094 0.00055 2.93274 D14 0.27191 0.00096 -0.00140 -0.01399 -0.01503 0.25688 D15 -0.49001 -0.00069 0.00373 0.00053 0.00458 -0.48543 D16 3.13289 0.00156 0.00120 -0.01253 -0.01100 3.12189 Item Value Threshold Converged? Maximum Force 0.005999 0.000450 NO RMS Force 0.001926 0.000300 NO Maximum Displacement 0.083360 0.001800 NO RMS Displacement 0.037518 0.001200 NO Predicted change in Energy=-1.126532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077800 2.550348 -0.356229 2 1 0 0.072224 2.863559 -1.385572 3 6 0 -1.129254 2.248963 0.243326 4 1 0 -2.050750 2.554158 -0.215483 5 1 0 -1.173671 2.106266 1.306335 6 6 0 1.278951 2.150786 0.198782 7 1 0 1.360109 2.040691 1.264619 8 1 0 2.201164 2.385729 -0.301395 9 6 0 0.008952 -0.294116 0.378969 10 1 0 -0.001241 -0.592522 1.412631 11 6 0 -1.182623 0.094516 -0.198825 12 1 0 -2.111288 -0.137132 0.289809 13 1 0 -1.247558 0.204976 -1.265348 14 6 0 1.229486 -0.011280 -0.205001 15 1 0 1.296318 0.099820 -1.272347 16 1 0 2.139779 -0.312069 0.279730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075956 0.000000 3 C 1.381043 2.115322 0.000000 4 H 2.133201 2.443738 1.073687 0.000000 5 H 2.127794 3.061390 1.073463 1.812679 0.000000 6 C 1.382191 2.115281 2.410618 3.379531 2.691470 7 H 2.128665 3.059293 2.698767 3.753439 2.534971 8 H 2.130441 2.436421 3.377442 4.256115 3.748654 9 C 2.938746 3.617806 2.789474 3.564885 2.832038 10 H 3.607318 4.447452 3.273183 4.093023 2.944376 11 C 2.764878 3.263527 2.199997 2.608401 2.512514 12 H 3.525907 4.071704 2.580698 2.738983 2.635392 13 H 2.843210 2.970579 2.543222 2.695550 3.199049 14 C 2.812684 3.316278 3.297477 4.164316 3.541653 15 H 2.886026 3.024810 3.577636 4.282942 4.095885 16 H 3.584639 4.139159 4.152926 5.101081 4.228619 6 7 8 9 10 6 C 0.000000 7 H 1.074577 0.000000 8 H 1.075106 1.810753 0.000000 9 C 2.760962 2.839247 3.528492 0.000000 10 H 3.261604 2.967994 4.081477 1.075921 0.000000 11 C 3.231978 3.520618 4.087810 1.380121 2.112931 12 H 4.091037 4.212335 5.031063 2.127913 2.433189 13 H 3.509003 4.070688 4.192681 2.128776 3.059555 14 C 2.200004 2.527337 2.588263 1.382288 2.114063 15 H 2.524080 3.194878 2.643269 2.130573 3.061389 16 H 2.610217 2.667091 2.760361 2.133213 2.438459 11 12 13 14 15 11 C 0.000000 12 H 1.074637 0.000000 13 H 1.074192 1.811513 0.000000 14 C 2.414436 3.379563 2.703118 0.000000 15 H 2.701412 3.756096 2.546058 1.075192 0.000000 16 H 3.381225 4.254678 3.758810 1.074278 1.813843 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434445 0.138683 0.310442 2 1 0 1.785874 0.172774 1.326816 3 6 0 1.198672 -1.096720 -0.260058 4 1 0 1.586773 -1.986171 0.199354 5 1 0 1.019533 -1.169007 -1.315996 6 6 0 0.928448 1.298659 -0.245323 7 1 0 0.772618 1.353895 -1.307105 8 1 0 1.114836 2.243569 0.232438 9 6 0 -1.423324 -0.146176 -0.312648 10 1 0 -1.759020 -0.195004 -1.333692 11 6 0 -0.928052 -1.297005 0.266172 12 1 0 -1.110254 -2.247921 -0.200093 13 1 0 -0.773006 -1.336025 1.328399 14 6 0 -1.207601 1.101080 0.242813 15 1 0 -1.061408 1.193528 1.304000 16 1 0 -1.591479 1.979242 -0.242513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5693520 3.6646344 2.3370050 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7955038712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614849527 A.U. after 15 cycles Convg = 0.2520D-08 -V/T = 2.0022 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 0.000735947 -0.001696937 0.000700007 2 1 -0.000225440 0.000389073 0.000278146 3 6 0.001181487 -0.011688855 -0.003566929 4 1 -0.000477843 -0.000466991 -0.000229845 5 1 -0.000236372 0.000352873 -0.000438137 6 6 0.003187149 -0.008172442 -0.002361133 7 1 -0.000155529 -0.001165486 -0.001252013 8 1 -0.000185373 -0.000009399 0.000476816 9 6 0.000708953 -0.000811571 -0.001171695 10 1 -0.000026361 -0.000325053 -0.000097556 11 6 -0.002673094 0.008309599 0.003460414 12 1 -0.000126502 -0.000088503 -0.000436352 13 1 0.000247860 0.001465361 0.001029268 14 6 -0.002003684 0.012996981 0.001915043 15 1 -0.000057397 0.000194433 0.001633717 16 1 0.000106200 0.000716917 0.000060249 ------------------------------------------------------------------- Cartesian Forces: Max 0.012996981 RMS 0.003277730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003968270 RMS 0.001382805 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -4.79D-04 DEPred=-1.13D-03 R= 4.26D-01 Trust test= 4.26D-01 RLast= 2.60D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01517 0.02041 0.02095 0.02145 0.02233 Eigenvalues --- 0.02291 0.02334 0.02344 0.02366 0.02491 Eigenvalues --- 0.02766 0.03063 0.03278 0.06551 0.11195 Eigenvalues --- 0.13079 0.14865 0.14989 0.15101 0.15329 Eigenvalues --- 0.15454 0.15584 0.15727 0.16394 0.17181 Eigenvalues --- 0.21973 0.31311 0.32135 0.33280 0.33691 Eigenvalues --- 0.34292 0.34642 0.36202 0.36525 0.36538 Eigenvalues --- 0.37578 0.43699 0.44232 0.46698 0.50969 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.78532610D-04 EMin= 1.51681128D-02 Quartic linear search produced a step of -0.35042. Iteration 1 RMS(Cart)= 0.02190128 RMS(Int)= 0.00029287 Iteration 2 RMS(Cart)= 0.00020351 RMS(Int)= 0.00015251 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015251 Iteration 1 RMS(Cart)= 0.00001703 RMS(Int)= 0.00002111 Iteration 2 RMS(Cart)= 0.00001041 RMS(Int)= 0.00002347 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00002683 Iteration 4 RMS(Cart)= 0.00000390 RMS(Int)= 0.00002939 Iteration 5 RMS(Cart)= 0.00000239 RMS(Int)= 0.00003111 Iteration 6 RMS(Cart)= 0.00000147 RMS(Int)= 0.00003221 Iteration 7 RMS(Cart)= 0.00000091 RMS(Int)= 0.00003291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 -0.00015 -0.00084 0.00084 -0.00001 2.03326 R2 2.60979 0.00067 0.00100 -0.00117 -0.00022 2.60957 R3 2.61196 0.00143 0.00419 -0.00428 -0.00006 2.61190 R4 5.37289 0.00046 0.00791 0.00522 0.01322 5.38610 R5 5.45380 -0.00271 -0.02675 -0.03674 -0.06354 5.39026 R6 2.02897 0.00130 -0.00087 0.00289 0.00186 2.03083 R7 2.02855 0.00037 -0.00031 -0.00177 -0.00198 2.02657 R8 5.27134 -0.00306 -0.01846 -0.00348 -0.02203 5.24931 R9 4.15739 -0.00329 0.00000 0.00000 -0.00001 4.15738 R10 4.87681 0.00000 0.02188 0.00596 0.02788 4.90469 R11 4.80599 -0.00318 -0.03061 -0.01400 -0.04428 4.76171 R12 4.92916 -0.00166 -0.00358 -0.02236 -0.02563 4.90353 R13 5.35178 0.00001 -0.04553 0.03920 -0.00633 5.34544 R14 4.74796 -0.00173 -0.02444 0.01642 -0.00822 4.73974 R15 2.03066 -0.00012 0.00107 -0.00578 -0.00492 2.02574 R16 2.03166 -0.00017 -0.00048 -0.00141 -0.00193 2.02972 R17 4.15740 -0.00397 0.00000 0.00000 0.00000 4.15740 R18 4.76982 -0.00078 -0.00526 0.01447 0.00892 4.77874 R19 4.93260 -0.00289 -0.01348 -0.01917 -0.03242 4.90017 R20 5.36540 0.00064 -0.00862 0.02579 0.01720 5.38260 R21 4.77597 -0.00237 -0.03237 0.01365 -0.01834 4.75764 R22 4.89111 -0.00039 0.02268 -0.00130 0.02145 4.91256 R23 2.03320 0.00000 -0.00063 0.00093 0.00030 2.03350 R24 2.60805 0.00185 0.00216 -0.00268 -0.00047 2.60758 R25 2.61215 0.00011 0.00446 -0.00711 -0.00266 2.60949 R26 2.03077 -0.00007 -0.00125 0.00080 -0.00047 2.03030 R27 2.02993 0.00061 -0.00035 -0.00134 -0.00187 2.02806 R28 2.03182 -0.00053 0.00115 -0.00643 -0.00513 2.02668 R29 2.03009 0.00153 0.00214 -0.00318 -0.00117 2.02892 A1 2.06499 -0.00117 0.00085 -0.00284 -0.00197 2.06302 A2 2.06327 -0.00086 0.00108 -0.00204 -0.00103 2.06223 A3 2.12014 0.00214 -0.00205 0.00985 0.00765 2.12780 A4 2.09738 -0.00036 0.00172 -0.00143 0.00045 2.09783 A5 2.08872 -0.00038 -0.00558 0.00626 0.00061 2.08933 A6 2.01024 -0.00015 0.00103 -0.00253 -0.00149 2.00875 A7 2.08694 -0.00071 -0.00554 0.00935 0.00387 2.09081 A8 2.08915 0.00037 0.00754 -0.00151 0.00599 2.09514 A9 2.00320 0.00006 0.00413 -0.00052 0.00352 2.00673 A10 2.06250 -0.00043 0.00040 -0.00108 -0.00070 2.06181 A11 2.06121 -0.00029 0.00092 -0.00180 -0.00079 2.06042 A12 2.12688 0.00066 -0.00167 0.00359 0.00182 2.12870 A13 2.08869 0.00072 0.00699 -0.00082 0.00623 2.09491 A14 2.09072 -0.00110 -0.00410 0.00447 0.00048 2.09120 A15 2.00576 0.00002 0.00303 -0.00124 0.00183 2.00759 A16 2.08910 0.00060 -0.00422 0.00551 0.00116 2.09026 A17 2.09472 -0.00135 0.00222 -0.00575 -0.00344 2.09128 A18 2.00886 -0.00071 -0.00027 -0.00332 -0.00362 2.00524 D1 -0.26567 -0.00053 -0.00867 0.02351 0.01501 -0.25066 D2 -2.95083 0.00170 -0.00210 0.01843 0.01646 -2.93437 D3 -3.12191 -0.00081 -0.00836 0.00401 -0.00411 -3.12602 D4 0.47611 0.00141 -0.00179 -0.00107 -0.00266 0.47345 D5 2.90917 -0.00024 0.01378 -0.00070 0.01343 2.92260 D6 0.26598 0.00037 -0.00171 -0.01690 -0.01866 0.24732 D7 -0.51750 0.00000 0.01343 0.01865 0.03240 -0.48511 D8 3.12249 0.00061 -0.00206 0.00245 0.00031 3.12280 D9 -0.26825 -0.00043 0.00136 0.01565 0.01701 -0.25124 D10 -2.92551 0.00041 -0.01383 0.01041 -0.00376 -2.92927 D11 -3.13306 -0.00010 0.00269 0.01303 0.01577 -3.11730 D12 0.49287 0.00075 -0.01249 0.00778 -0.00500 0.48787 D13 2.93274 -0.00221 -0.00019 -0.01526 -0.01565 2.91709 D14 0.25688 0.00150 0.00527 -0.00579 -0.00066 0.25622 D15 -0.48543 -0.00257 -0.00161 -0.01252 -0.01440 -0.49983 D16 3.12189 0.00114 0.00385 -0.00306 0.00059 3.12248 Item Value Threshold Converged? Maximum Force 0.002577 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.047961 0.001800 NO RMS Displacement 0.021850 0.001200 NO Predicted change in Energy=-3.408373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092561 2.543835 -0.357877 2 1 0 0.092943 2.862565 -1.385537 3 6 0 -1.119073 2.239358 0.230508 4 1 0 -2.038391 2.535291 -0.240863 5 1 0 -1.175258 2.105748 1.293081 6 6 0 1.295313 2.164827 0.207903 7 1 0 1.367764 2.037491 1.269820 8 1 0 2.219801 2.402570 -0.284494 9 6 0 0.002447 -0.297722 0.377759 10 1 0 0.003325 -0.608246 1.408064 11 6 0 -1.198472 0.080748 -0.186691 12 1 0 -2.122751 -0.152894 0.308718 13 1 0 -1.272344 0.206134 -1.249980 14 6 0 1.214480 0.006374 -0.209890 15 1 0 1.277077 0.116437 -1.274864 16 1 0 2.128976 -0.289823 0.268345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075952 0.000000 3 C 1.380927 2.113994 0.000000 4 H 2.134179 2.441305 1.074668 0.000000 5 H 2.127193 3.058775 1.072414 1.811764 0.000000 6 C 1.382160 2.114611 2.415642 3.384112 2.699041 7 H 2.128832 3.058895 2.702828 3.759237 2.544045 8 H 2.133188 2.438732 3.382298 4.260483 3.755432 9 C 2.936619 3.620058 2.777817 3.545938 2.828687 10 H 3.614156 4.456317 3.279522 4.095044 2.961087 11 C 2.786192 3.292946 2.199991 2.594837 2.508164 12 H 3.553069 4.107650 2.595449 2.745085 2.639730 13 H 2.850203 2.989818 2.519789 2.651436 3.175707 14 C 2.778364 3.286003 3.259699 4.120382 3.518116 15 H 2.852403 2.992598 3.537581 4.232297 4.070092 16 H 3.545244 4.101013 4.116796 5.060386 4.207946 6 7 8 9 10 6 C 0.000000 7 H 1.071976 0.000000 8 H 1.074083 1.809735 0.000000 9 C 2.786486 2.848348 3.556236 0.000000 10 H 3.286267 2.980055 4.103965 1.076083 0.000000 11 C 3.273844 3.540599 4.133402 1.379873 2.112409 12 H 4.130999 4.231453 5.073465 2.131245 2.436412 13 H 3.543270 4.083311 4.236929 2.128026 3.058715 14 C 2.200001 2.517633 2.599613 1.380881 2.112447 15 H 2.528801 3.189686 2.663825 2.127763 3.057076 16 H 2.593059 2.645522 2.750066 2.129357 2.432847 11 12 13 14 15 11 C 0.000000 12 H 1.074388 0.000000 13 H 1.073201 1.811527 0.000000 14 C 2.414210 3.381040 2.702958 0.000000 15 H 2.704393 3.760199 2.551120 1.072475 0.000000 16 H 3.378800 4.254122 3.757694 1.073659 1.808943 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435657 0.033023 0.308837 2 1 0 -1.796628 0.042432 1.322388 3 6 0 -1.039105 1.230151 -0.253827 4 1 0 -1.302284 2.160938 0.214450 5 1 0 -0.858195 1.287226 -1.309329 6 6 0 -1.101612 -1.184682 -0.253279 7 1 0 -0.934230 -1.255682 -1.309723 8 1 0 -1.411415 -2.098144 0.219229 9 6 0 1.434758 -0.032134 -0.307767 10 1 0 1.787581 -0.042315 -1.324313 11 6 0 1.101200 1.183721 0.253023 12 1 0 1.407026 2.097230 -0.222666 13 1 0 0.935786 1.256018 1.310932 14 6 0 1.038592 -1.229677 0.254173 15 1 0 0.880712 -1.294507 1.312980 16 1 0 1.302594 -2.155610 -0.220901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616824 3.6714144 2.3350440 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8277758638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615136653 A.U. after 14 cycles Convg = 0.2985D-08 -V/T = 2.0021 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 -0.000182249 0.001281236 0.000790507 2 1 -0.000010736 -0.000097902 0.000037309 3 6 -0.000430398 -0.010850762 -0.003140971 4 1 0.000406310 0.000043168 0.000123151 5 1 -0.000205555 0.000339865 0.000362353 6 6 -0.001265804 -0.011982120 -0.004112992 7 1 -0.000072980 -0.000342669 0.000683351 8 1 0.000069791 0.000000096 -0.000147838 9 6 -0.000065817 -0.000784895 0.000462550 10 1 -0.000098370 0.000000519 -0.000049640 11 6 -0.000190840 0.010675110 0.002154110 12 1 0.000024578 0.000016062 -0.000126212 13 1 0.000038954 0.000316264 0.000226215 14 6 0.001477796 0.010412543 0.002952961 15 1 -0.000071386 0.001105535 -0.000336130 16 1 0.000576703 -0.000132050 0.000121276 ------------------------------------------------------------------- Cartesian Forces: Max 0.011982120 RMS 0.003335288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004511843 RMS 0.001263553 Search for a local minimum. Step number 7 out of a maximum of 73 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 5 6 7 DE= -2.87D-04 DEPred=-3.41D-04 R= 8.42D-01 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 2.4000D+00 3.5277D-01 Trust test= 8.42D-01 RLast= 1.18D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01526 0.01951 0.02076 0.02101 0.02234 Eigenvalues --- 0.02248 0.02313 0.02340 0.02370 0.02474 Eigenvalues --- 0.02789 0.03182 0.04225 0.06223 0.11204 Eigenvalues --- 0.13197 0.14861 0.15047 0.15082 0.15326 Eigenvalues --- 0.15446 0.15634 0.15761 0.16370 0.17514 Eigenvalues --- 0.22040 0.31403 0.32196 0.33423 0.33965 Eigenvalues --- 0.34551 0.34741 0.36497 0.36525 0.36596 Eigenvalues --- 0.38313 0.43660 0.45155 0.46676 0.51013 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.85929564D-05. DIIS coeffs: 0.87456 0.12544 Iteration 1 RMS(Cart)= 0.00719697 RMS(Int)= 0.00003122 Iteration 2 RMS(Cart)= 0.00003151 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000944 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03326 -0.00006 0.00000 -0.00016 -0.00016 2.03309 R2 2.60957 0.00013 0.00003 -0.00022 -0.00020 2.60937 R3 2.61190 0.00017 0.00001 -0.00021 -0.00021 2.61170 R4 5.38610 -0.00124 -0.00166 -0.00524 -0.00690 5.37921 R5 5.39026 -0.00034 0.00797 -0.00819 -0.00021 5.39005 R6 2.03083 0.00017 -0.00023 -0.00053 -0.00076 2.03007 R7 2.02657 0.00090 0.00025 0.00015 0.00039 2.02696 R8 5.24931 -0.00171 0.00276 0.00999 0.01275 5.26206 R9 4.15738 -0.00390 0.00000 0.00000 0.00000 4.15738 R10 4.90469 -0.00157 -0.00350 0.00541 0.00192 4.90660 R11 4.76171 -0.00113 0.00555 -0.01843 -0.01287 4.74884 R12 4.90353 -0.00103 0.00322 0.00135 0.00457 4.90810 R13 5.34544 0.00039 0.00079 0.01060 0.01141 5.35685 R14 4.73974 -0.00137 0.00103 -0.00428 -0.00324 4.73650 R15 2.02574 0.00157 0.00062 0.00073 0.00135 2.02709 R16 2.02972 0.00126 0.00024 0.00017 0.00041 2.03013 R17 4.15740 -0.00451 0.00000 0.00000 0.00001 4.15741 R18 4.77874 -0.00199 -0.00112 -0.02786 -0.02899 4.74975 R19 4.90017 -0.00105 0.00407 0.00511 0.00916 4.90934 R20 5.38260 -0.00117 -0.00216 -0.00103 -0.00321 5.37939 R21 4.75764 -0.00115 0.00230 -0.01517 -0.01287 4.74477 R22 4.91256 -0.00205 -0.00269 0.00046 -0.00221 4.91034 R23 2.03350 -0.00005 -0.00004 -0.00003 -0.00007 2.03343 R24 2.60758 0.00165 0.00006 0.00179 0.00185 2.60943 R25 2.60949 0.00151 0.00033 0.00194 0.00228 2.61177 R26 2.03030 0.00078 0.00006 -0.00031 -0.00025 2.03005 R27 2.02806 0.00067 0.00023 -0.00066 -0.00043 2.02763 R28 2.02668 0.00152 0.00064 0.00039 0.00104 2.02772 R29 2.02892 0.00115 0.00015 0.00083 0.00098 2.02990 A1 2.06302 -0.00051 0.00025 -0.00224 -0.00199 2.06102 A2 2.06223 -0.00050 0.00013 -0.00168 -0.00155 2.06068 A3 2.12780 0.00098 -0.00096 0.00270 0.00174 2.12953 A4 2.09783 -0.00062 -0.00006 -0.00088 -0.00093 2.09689 A5 2.08933 -0.00035 -0.00008 0.00044 0.00036 2.08969 A6 2.00875 0.00017 0.00019 -0.00113 -0.00095 2.00780 A7 2.09081 -0.00004 -0.00049 0.00024 -0.00022 2.09058 A8 2.09514 -0.00115 -0.00075 0.00004 -0.00069 2.09445 A9 2.00673 -0.00002 -0.00044 0.00016 -0.00027 2.00646 A10 2.06181 -0.00030 0.00009 -0.00154 -0.00145 2.06035 A11 2.06042 -0.00016 0.00010 -0.00058 -0.00048 2.05993 A12 2.12870 0.00042 -0.00023 0.00296 0.00274 2.13144 A13 2.09491 -0.00080 -0.00078 0.00166 0.00089 2.09580 A14 2.09120 0.00001 -0.00006 0.00007 0.00002 2.09122 A15 2.00759 -0.00026 -0.00023 -0.00077 -0.00100 2.00660 A16 2.09026 -0.00047 -0.00014 0.00084 0.00067 2.09093 A17 2.09128 -0.00020 0.00043 0.00303 0.00344 2.09471 A18 2.00524 -0.00001 0.00045 0.00044 0.00088 2.00612 D1 -0.25066 -0.00097 -0.00188 0.00178 -0.00010 -0.25076 D2 -2.93437 0.00097 -0.00206 0.00597 0.00389 -2.93048 D3 -3.12602 -0.00073 0.00052 0.00733 0.00785 -3.11817 D4 0.47345 0.00121 0.00033 0.01152 0.01184 0.48529 D5 2.92260 -0.00146 -0.00168 -0.00007 -0.00176 2.92084 D6 0.24732 0.00150 0.00234 -0.00117 0.00117 0.24849 D7 -0.48511 -0.00170 -0.00406 -0.00569 -0.00977 -0.49488 D8 3.12280 0.00126 -0.00004 -0.00680 -0.00685 3.11595 D9 -0.25124 -0.00119 -0.00213 0.00461 0.00248 -0.24877 D10 -2.92927 0.00143 0.00047 0.00249 0.00296 -2.92631 D11 -3.11730 -0.00101 -0.00198 0.00119 -0.00079 -3.11808 D12 0.48787 0.00161 0.00063 -0.00094 -0.00031 0.48756 D13 2.91709 -0.00072 0.00196 0.00274 0.00470 2.92179 D14 0.25622 0.00087 0.00008 -0.00745 -0.00736 0.24886 D15 -0.49983 -0.00092 0.00181 0.00601 0.00781 -0.49202 D16 3.12248 0.00067 -0.00007 -0.00418 -0.00424 3.11824 Item Value Threshold Converged? Maximum Force 0.001117 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.022001 0.001800 NO RMS Displacement 0.007188 0.001200 NO Predicted change in Energy=-4.845247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090212 2.549054 -0.357205 2 1 0 0.089034 2.870947 -1.383788 3 6 0 -1.121507 2.241192 0.228992 4 1 0 -2.039878 2.537952 -0.242787 5 1 0 -1.179603 2.107445 1.291656 6 6 0 1.293683 2.162736 0.201792 7 1 0 1.370610 2.033045 1.263831 8 1 0 2.216860 2.399268 -0.294106 9 6 0 0.003215 -0.301691 0.379148 10 1 0 0.001178 -0.619888 1.407068 11 6 0 -1.197748 0.081711 -0.184270 12 1 0 -2.122976 -0.153041 0.308547 13 1 0 -1.270969 0.212638 -1.246707 14 6 0 1.218800 0.001830 -0.204284 15 1 0 1.283910 0.124081 -1.268332 16 1 0 2.133577 -0.294586 0.274445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.380821 2.112595 0.000000 4 H 2.133189 2.438244 1.074266 0.000000 5 H 2.127485 3.057839 1.072622 1.811056 0.000000 6 C 1.382050 2.113482 2.416617 3.383942 2.703333 7 H 2.129189 3.058497 2.706448 3.762480 2.551450 8 H 2.132850 2.436705 3.382796 4.259305 3.759756 9 C 2.945595 3.630557 2.784564 3.553111 2.834725 10 H 3.628055 4.470182 3.291514 4.106079 2.974208 11 C 2.788643 3.297650 2.199990 2.597253 2.506449 12 H 3.555663 4.111142 2.596463 2.748147 2.639366 13 H 2.846553 2.989148 2.512978 2.646915 3.168901 14 C 2.790241 3.301430 3.267951 4.129453 3.524740 15 H 2.852291 2.997722 3.536971 4.233920 4.068928 16 H 3.558175 4.117098 4.126475 5.070357 4.216828 6 7 8 9 10 6 C 0.000000 7 H 1.072691 0.000000 8 H 1.074298 1.810366 0.000000 9 C 2.787502 2.846652 3.556498 0.000000 10 H 3.296401 2.988966 4.113216 1.076045 0.000000 11 C 3.269088 3.535699 4.128278 1.380850 2.112350 12 H 4.128895 4.230447 5.070665 2.132549 2.436539 13 H 3.532488 4.073650 4.225370 2.128728 3.058428 14 C 2.200004 2.510825 2.598442 1.382088 2.113195 15 H 2.513459 3.172304 2.644993 2.129708 3.058866 16 H 2.597909 2.641755 2.754457 2.132945 2.436346 11 12 13 14 15 11 C 0.000000 12 H 1.074254 0.000000 13 H 1.072976 1.810650 0.000000 14 C 2.417951 3.384442 2.707404 0.000000 15 H 2.708434 3.764335 2.556505 1.073025 0.000000 16 H 3.383747 4.259042 3.763258 1.074178 1.810352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.442500 -0.004562 0.303193 2 1 0 1.810185 -0.007228 1.314276 3 6 0 1.066410 -1.210232 -0.255004 4 1 0 1.351962 -2.133931 0.213277 5 1 0 0.882869 -1.273798 -1.309893 6 6 0 1.073540 1.206372 -0.251399 7 1 0 0.898785 1.277601 -1.307359 8 1 0 1.364275 2.125345 0.223024 9 6 0 -1.439886 0.002164 -0.303715 10 1 0 -1.804053 0.001474 -1.316264 11 6 0 -1.073551 -1.206116 0.255395 12 1 0 -1.362441 -2.127173 -0.216007 13 1 0 -0.897415 -1.273682 1.311657 14 6 0 -1.068121 1.211826 0.251870 15 1 0 -0.895749 1.282821 1.308578 16 1 0 -1.353769 2.131854 -0.223328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5593332 3.6629911 2.3281361 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6817391367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615177795 A.U. after 14 cycles Convg = 0.3898D-08 -V/T = 2.0022 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 0.000282880 -0.000331438 -0.000269920 2 1 0.000006299 -0.000013583 -0.000119885 3 6 -0.000366504 -0.010993478 -0.001763903 4 1 0.000105194 0.000076570 -0.000023950 5 1 -0.000142034 0.000293566 0.000223374 6 6 -0.000632454 -0.011270777 -0.002155039 7 1 -0.000051357 -0.000026340 0.000168758 8 1 -0.000035221 0.000050109 0.000006430 9 6 0.000430622 -0.000277292 0.000137584 10 1 0.000003672 0.000095812 0.000043999 11 6 0.000556453 0.010960934 0.001616459 12 1 0.000074199 -0.000070028 0.000072505 13 1 0.000077004 0.000020740 0.000037126 14 6 -0.000172970 0.011468842 0.001877274 15 1 -0.000131588 0.000075935 0.000055047 16 1 -0.000004196 -0.000059571 0.000094141 ------------------------------------------------------------------- Cartesian Forces: Max 0.011468842 RMS 0.003276084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004725452 RMS 0.001271268 Search for a local minimum. Step number 8 out of a maximum of 73 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 5 6 7 8 DE= -4.11D-05 DEPred=-4.85D-05 R= 8.49D-01 SS= 1.41D+00 RLast= 4.72D-02 DXNew= 2.4000D+00 1.4171D-01 Trust test= 8.49D-01 RLast= 4.72D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01415 0.01737 0.02078 0.02111 0.02222 Eigenvalues --- 0.02258 0.02321 0.02349 0.02401 0.02457 Eigenvalues --- 0.02769 0.03155 0.05120 0.06438 0.11175 Eigenvalues --- 0.13172 0.14815 0.15028 0.15043 0.15318 Eigenvalues --- 0.15462 0.15625 0.15755 0.16430 0.17712 Eigenvalues --- 0.22358 0.31407 0.32098 0.33519 0.34024 Eigenvalues --- 0.34584 0.34802 0.36406 0.36529 0.36580 Eigenvalues --- 0.38094 0.43490 0.45424 0.46775 0.51176 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.94889687D-06. DIIS coeffs: 0.86231 0.12139 0.01631 Iteration 1 RMS(Cart)= 0.00239168 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03309 0.00011 0.00002 0.00024 0.00026 2.03336 R2 2.60937 0.00067 0.00003 0.00001 0.00004 2.60941 R3 2.61170 0.00044 0.00003 -0.00082 -0.00079 2.61091 R4 5.37921 -0.00130 0.00073 -0.00326 -0.00253 5.37668 R5 5.39005 -0.00101 0.00107 -0.00875 -0.00769 5.38236 R6 2.03007 0.00057 0.00007 -0.00023 -0.00015 2.02992 R7 2.02696 0.00059 -0.00002 0.00026 0.00024 2.02720 R8 5.26206 -0.00252 -0.00140 0.00271 0.00132 5.26339 R9 4.15738 -0.00411 0.00000 0.00000 0.00000 4.15738 R10 4.90660 -0.00185 -0.00072 0.00141 0.00070 4.90730 R11 4.74884 -0.00059 0.00249 -0.00236 0.00014 4.74898 R12 4.90810 -0.00115 -0.00021 0.00061 0.00040 4.90850 R13 5.35685 0.00040 -0.00147 0.01099 0.00952 5.36638 R14 4.73650 -0.00102 0.00058 0.00619 0.00677 4.74327 R15 2.02709 0.00069 -0.00011 0.00059 0.00048 2.02757 R16 2.03013 0.00110 -0.00002 -0.00006 -0.00008 2.03005 R17 4.15741 -0.00473 0.00000 0.00000 -0.00001 4.15740 R18 4.74975 -0.00074 0.00385 -0.00344 0.00041 4.75016 R19 4.90934 -0.00181 -0.00073 -0.00031 -0.00105 4.90829 R20 5.37939 -0.00118 0.00016 -0.00022 -0.00005 5.37934 R21 4.74477 -0.00049 0.00207 0.00135 0.00342 4.74819 R22 4.91034 -0.00204 -0.00004 -0.00036 -0.00040 4.90994 R23 2.03343 0.00001 0.00000 0.00003 0.00004 2.03347 R24 2.60943 0.00099 -0.00025 0.00020 -0.00005 2.60938 R25 2.61177 -0.00004 -0.00027 -0.00063 -0.00091 2.61086 R26 2.03005 0.00100 0.00004 -0.00005 -0.00001 2.03004 R27 2.02763 0.00056 0.00009 -0.00016 -0.00007 2.02756 R28 2.02772 0.00055 -0.00006 0.00005 -0.00001 2.02772 R29 2.02990 0.00105 -0.00012 0.00037 0.00026 2.03016 A1 2.06102 -0.00045 0.00031 0.00010 0.00041 2.06143 A2 2.06068 -0.00047 0.00023 0.00006 0.00030 2.06098 A3 2.12953 0.00098 -0.00036 -0.00023 -0.00059 2.12894 A4 2.09689 -0.00061 0.00012 -0.00171 -0.00159 2.09531 A5 2.08969 -0.00029 -0.00006 0.00094 0.00088 2.09056 A6 2.00780 0.00020 0.00015 -0.00051 -0.00036 2.00744 A7 2.09058 0.00013 -0.00003 0.00021 0.00018 2.09076 A8 2.09445 -0.00117 0.00000 -0.00014 -0.00014 2.09431 A9 2.00646 -0.00009 -0.00002 0.00030 0.00028 2.00674 A10 2.06035 -0.00007 0.00021 0.00044 0.00065 2.06100 A11 2.05993 -0.00009 0.00008 0.00068 0.00076 2.06069 A12 2.13144 0.00012 -0.00041 -0.00142 -0.00183 2.12961 A13 2.09580 -0.00122 -0.00022 -0.00064 -0.00086 2.09494 A14 2.09122 0.00016 -0.00001 0.00004 0.00003 2.09125 A15 2.00660 -0.00007 0.00011 0.00020 0.00031 2.00691 A16 2.09093 -0.00004 -0.00011 0.00014 0.00004 2.09097 A17 2.09471 -0.00106 -0.00042 0.00004 -0.00037 2.09434 A18 2.00612 0.00003 -0.00006 0.00058 0.00053 2.00665 D1 -0.25076 -0.00082 -0.00023 -0.00063 -0.00087 -0.25162 D2 -2.93048 0.00084 -0.00080 0.00263 0.00183 -2.92865 D3 -3.11817 -0.00097 -0.00101 -0.00038 -0.00139 -3.11957 D4 0.48529 0.00069 -0.00159 0.00289 0.00130 0.48659 D5 2.92084 -0.00138 0.00002 0.00254 0.00256 2.92340 D6 0.24849 0.00138 0.00014 0.00156 0.00171 0.25019 D7 -0.49488 -0.00123 0.00082 0.00229 0.00311 -0.49177 D8 3.11595 0.00153 0.00094 0.00132 0.00225 3.11820 D9 -0.24877 -0.00140 -0.00062 -0.00134 -0.00195 -0.25072 D10 -2.92631 0.00138 -0.00035 -0.00043 -0.00078 -2.92709 D11 -3.11808 -0.00122 -0.00015 -0.00018 -0.00033 -3.11841 D12 0.48756 0.00156 0.00012 0.00073 0.00085 0.48841 D13 2.92179 -0.00122 -0.00039 0.00291 0.00253 2.92431 D14 0.24886 0.00137 0.00102 0.00090 0.00193 0.25078 D15 -0.49202 -0.00139 -0.00084 0.00172 0.00088 -0.49114 D16 3.11824 0.00120 0.00057 -0.00029 0.00028 3.11852 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.007749 0.001800 NO RMS Displacement 0.002392 0.001200 NO Predicted change in Energy=-4.939128D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090679 2.547407 -0.357483 2 1 0 0.090227 2.866854 -1.384976 3 6 0 -1.121244 2.241195 0.229203 4 1 0 -2.038486 2.538335 -0.244351 5 1 0 -1.180865 2.111546 1.292418 6 6 0 1.293210 2.162550 0.203505 7 1 0 1.368645 2.033113 1.265940 8 1 0 2.216853 2.399257 -0.291345 9 6 0 0.003838 -0.302307 0.379152 10 1 0 0.002772 -0.619703 1.407343 11 6 0 -1.197063 0.081676 -0.183937 12 1 0 -2.121842 -0.153783 0.309372 13 1 0 -1.270588 0.212425 -1.246338 14 6 0 1.217818 0.002297 -0.205922 15 1 0 1.280947 0.126022 -1.269915 16 1 0 2.133499 -0.294190 0.271335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.380842 2.112980 0.000000 4 H 2.132187 2.437287 1.074187 0.000000 5 H 2.128138 3.058529 1.072749 1.810889 0.000000 6 C 1.381632 2.113406 2.415872 3.382601 2.703586 7 H 2.129131 3.058893 2.705119 3.760953 2.550853 8 H 2.132355 2.436639 3.382136 4.257870 3.759730 9 C 2.944664 3.628112 2.785264 3.553744 2.839764 10 H 3.626696 4.467748 3.291833 4.107071 2.978913 11 C 2.787154 3.294970 2.199990 2.597464 2.510031 12 H 3.554768 4.109539 2.596833 2.749738 2.642637 13 H 2.845216 2.986140 2.513052 2.646414 3.171749 14 C 2.787651 3.296561 3.266988 4.127527 3.528120 15 H 2.848223 2.990520 3.534379 4.229618 4.070427 16 H 3.555728 4.112241 4.125931 5.068983 4.220804 6 7 8 9 10 6 C 0.000000 7 H 1.072945 0.000000 8 H 1.074254 1.810705 0.000000 9 C 2.787266 2.846626 3.556044 0.000000 10 H 3.294751 2.987146 4.111182 1.076066 0.000000 11 C 3.268273 3.534559 4.127656 1.380824 2.112749 12 H 4.127855 4.228597 5.069827 2.132005 2.436514 13 H 3.532435 4.073327 4.225694 2.128692 3.058742 14 C 2.200001 2.512636 2.598228 1.381609 2.113255 15 H 2.513675 3.174153 2.645963 2.129295 3.059011 16 H 2.597356 2.643971 2.752856 2.132404 2.436488 11 12 13 14 15 11 C 0.000000 12 H 1.074248 0.000000 13 H 1.072939 1.810794 0.000000 14 C 2.416286 3.382782 2.705325 0.000000 15 H 2.705892 3.761836 2.553107 1.073021 0.000000 16 H 3.382483 4.257826 3.761356 1.074314 1.810767 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440929 -0.003991 0.304394 2 1 0 1.805657 -0.005725 1.316697 3 6 0 1.066850 -1.210000 -0.254472 4 1 0 1.352688 -2.132508 0.215796 5 1 0 0.887931 -1.275342 -1.310175 6 6 0 1.073550 1.205862 -0.252558 7 1 0 0.899581 1.275484 -1.309014 8 1 0 1.364103 2.125343 0.220892 9 6 0 -1.440088 0.002625 -0.304496 10 1 0 -1.802852 0.002763 -1.317570 11 6 0 -1.073432 -1.205548 0.254575 12 1 0 -1.362709 -2.126193 -0.217379 13 1 0 -0.898088 -1.273308 1.310917 14 6 0 -1.067615 1.210730 0.252808 15 1 0 -0.894454 1.279795 1.309510 16 1 0 -1.353020 2.131620 -0.221172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616817 3.6637630 2.3297981 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7194095818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615184019 A.U. after 10 cycles Convg = 0.3804D-08 -V/T = 2.0022 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 0.000249091 -0.000078404 -0.000085916 2 1 -0.000014227 -0.000015847 0.000007842 3 6 -0.000557454 -0.010966124 -0.002031994 4 1 -0.000045294 0.000005990 -0.000010793 5 1 -0.000027698 0.000127880 0.000114440 6 6 -0.000417774 -0.011224922 -0.002154246 7 1 -0.000065780 -0.000033429 -0.000027686 8 1 0.000027963 -0.000007562 0.000010015 9 6 0.000304472 -0.000077737 0.000093266 10 1 -0.000003798 0.000023134 -0.000034601 11 6 0.000191045 0.010978326 0.001934661 12 1 -0.000009398 -0.000015570 0.000002062 13 1 0.000065324 0.000013046 0.000024875 14 6 0.000416352 0.011226159 0.002108881 15 1 -0.000088359 0.000056533 0.000077338 16 1 -0.000024465 -0.000011472 -0.000028144 ------------------------------------------------------------------- Cartesian Forces: Max 0.011226159 RMS 0.003261866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004663253 RMS 0.001260596 Search for a local minimum. Step number 9 out of a maximum of 73 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 5 6 7 8 9 DE= -6.22D-06 DEPred=-4.94D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 1.67D-02 DXNew= 2.4000D+00 4.9958D-02 Trust test= 1.26D+00 RLast= 1.67D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01061 0.01626 0.02083 0.02107 0.02221 Eigenvalues --- 0.02255 0.02322 0.02342 0.02385 0.02459 Eigenvalues --- 0.02771 0.03142 0.04940 0.06201 0.11042 Eigenvalues --- 0.13567 0.14815 0.15031 0.15045 0.15340 Eigenvalues --- 0.15518 0.15665 0.15773 0.16463 0.17704 Eigenvalues --- 0.22906 0.31423 0.32333 0.33548 0.34143 Eigenvalues --- 0.34465 0.34704 0.36502 0.36557 0.36690 Eigenvalues --- 0.38390 0.42658 0.45368 0.46698 0.54597 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.62689430D-06. DIIS coeffs: 1.44830 -0.39905 -0.04497 -0.00428 Iteration 1 RMS(Cart)= 0.00196726 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03336 -0.00001 0.00011 -0.00011 0.00000 2.03336 R2 2.60941 0.00081 0.00001 0.00056 0.00057 2.60998 R3 2.61091 0.00066 -0.00037 -0.00011 -0.00048 2.61043 R4 5.37668 -0.00118 -0.00142 -0.00091 -0.00233 5.37435 R5 5.38236 -0.00081 -0.00373 -0.00268 -0.00641 5.37595 R6 2.02992 0.00070 -0.00010 0.00026 0.00016 2.03008 R7 2.02720 0.00059 0.00012 0.00014 0.00026 2.02746 R8 5.26339 -0.00244 0.00113 0.00118 0.00231 5.26570 R9 4.15738 -0.00414 0.00000 0.00000 0.00000 4.15738 R10 4.90730 -0.00181 0.00053 0.00065 0.00118 4.90848 R11 4.74898 -0.00072 -0.00076 -0.00068 -0.00143 4.74755 R12 4.90850 -0.00119 0.00029 -0.00053 -0.00023 4.90826 R13 5.36638 0.00034 0.00480 0.00328 0.00808 5.37446 R14 4.74327 -0.00117 0.00284 0.00155 0.00439 4.74766 R15 2.02757 0.00055 0.00026 -0.00027 -0.00001 2.02756 R16 2.03005 0.00114 -0.00003 0.00008 0.00005 2.03010 R17 4.15740 -0.00466 0.00000 0.00000 0.00000 4.15740 R18 4.75016 -0.00088 -0.00121 -0.00040 -0.00160 4.74856 R19 4.90829 -0.00171 -0.00016 0.00117 0.00101 4.90930 R20 5.37934 -0.00112 -0.00011 -0.00193 -0.00204 5.37730 R21 4.74819 -0.00062 0.00082 0.00040 0.00122 4.74942 R22 4.90994 -0.00203 -0.00020 -0.00095 -0.00114 4.90880 R23 2.03347 -0.00004 0.00002 -0.00015 -0.00014 2.03333 R24 2.60938 0.00125 0.00007 0.00051 0.00058 2.60996 R25 2.61086 0.00036 -0.00030 -0.00017 -0.00047 2.61039 R26 2.03004 0.00100 -0.00002 0.00006 0.00004 2.03007 R27 2.02756 0.00061 -0.00006 -0.00003 -0.00010 2.02746 R28 2.02772 0.00055 0.00003 -0.00029 -0.00026 2.02746 R29 2.03016 0.00091 0.00016 -0.00028 -0.00012 2.03004 A1 2.06143 -0.00056 0.00008 -0.00017 -0.00010 2.06134 A2 2.06098 -0.00053 0.00005 0.00006 0.00011 2.06109 A3 2.12894 0.00115 -0.00015 0.00011 -0.00004 2.12890 A4 2.09531 -0.00039 -0.00076 0.00046 -0.00030 2.09501 A5 2.09056 -0.00048 0.00041 -0.00041 0.00000 2.09056 A6 2.00744 0.00018 -0.00021 -0.00009 -0.00030 2.00714 A7 2.09076 0.00004 0.00009 -0.00044 -0.00036 2.09040 A8 2.09431 -0.00105 -0.00007 0.00059 0.00052 2.09483 A9 2.00674 -0.00011 0.00013 0.00008 0.00021 2.00695 A10 2.06100 -0.00021 0.00022 0.00015 0.00037 2.06138 A11 2.06069 -0.00023 0.00031 0.00018 0.00049 2.06118 A12 2.12961 0.00042 -0.00068 -0.00010 -0.00078 2.12883 A13 2.09494 -0.00100 -0.00031 0.00038 0.00006 2.09501 A14 2.09125 0.00001 0.00002 -0.00070 -0.00069 2.09056 A15 2.00691 -0.00012 0.00010 0.00011 0.00021 2.00712 A16 2.09097 -0.00016 0.00005 -0.00069 -0.00063 2.09033 A17 2.09434 -0.00085 -0.00001 0.00046 0.00045 2.09480 A18 2.00665 -0.00002 0.00026 0.00012 0.00038 2.00703 D1 -0.25162 -0.00079 -0.00033 0.00064 0.00032 -0.25131 D2 -2.92865 0.00083 0.00108 0.00076 0.00184 -2.92681 D3 -3.11957 -0.00094 -0.00026 0.00063 0.00038 -3.11919 D4 0.48659 0.00068 0.00115 0.00075 0.00190 0.48849 D5 2.92340 -0.00140 0.00112 0.00094 0.00206 2.92546 D6 0.25019 0.00134 0.00074 0.00036 0.00110 0.25130 D7 -0.49177 -0.00125 0.00105 0.00091 0.00196 -0.48981 D8 3.11820 0.00148 0.00067 0.00034 0.00101 3.11921 D9 -0.25072 -0.00131 -0.00068 0.00031 -0.00037 -0.25109 D10 -2.92709 0.00141 -0.00022 0.00079 0.00057 -2.92652 D11 -3.11841 -0.00121 -0.00012 -0.00069 -0.00080 -3.11921 D12 0.48841 0.00152 0.00034 -0.00020 0.00014 0.48854 D13 2.92431 -0.00120 0.00130 0.00004 0.00133 2.92564 D14 0.25078 0.00127 0.00050 0.00025 0.00075 0.25153 D15 -0.49114 -0.00130 0.00072 0.00103 0.00175 -0.48939 D16 3.11852 0.00117 -0.00008 0.00125 0.00116 3.11968 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.006966 0.001800 NO RMS Displacement 0.001967 0.001200 NO Predicted change in Energy=-1.254122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091072 2.546715 -0.357683 2 1 0 0.091270 2.864627 -1.385653 3 6 0 -1.121577 2.241630 0.228798 4 1 0 -2.038347 2.538211 -0.246214 5 1 0 -1.182263 2.115232 1.292480 6 6 0 1.292891 2.162357 0.204555 7 1 0 1.366728 2.032760 1.267075 8 1 0 2.217285 2.398637 -0.289151 9 6 0 0.004684 -0.302648 0.379472 10 1 0 0.004418 -0.620889 1.407325 11 6 0 -1.196713 0.081825 -0.182977 12 1 0 -2.121361 -0.154321 0.310291 13 1 0 -1.270078 0.212705 -1.245322 14 6 0 1.217680 0.002462 -0.206786 15 1 0 1.278540 0.128107 -1.270548 16 1 0 2.134169 -0.294720 0.268339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.381142 2.113190 0.000000 4 H 2.132352 2.437240 1.074274 0.000000 5 H 2.128520 3.058737 1.072884 1.810904 0.000000 6 C 1.381380 2.113252 2.415891 3.382545 2.704106 7 H 2.128682 3.058718 2.704313 3.760328 2.550452 8 H 2.132465 2.437089 3.382443 4.258137 3.760160 9 C 2.944441 3.626954 2.786488 3.554706 2.844041 10 H 3.627186 4.467336 3.294057 4.109379 2.984587 11 C 2.786502 3.293830 2.199991 2.597340 2.512354 12 H 3.554806 4.109258 2.597458 2.750694 2.645273 13 H 2.843983 2.984234 2.512293 2.645076 3.172973 14 C 2.786618 3.294012 3.267374 4.127141 3.531476 15 H 2.844832 2.985197 3.532079 4.226062 4.071035 16 H 3.555264 4.109817 4.127289 5.069532 4.225571 6 7 8 9 10 6 C 0.000000 7 H 1.072938 0.000000 8 H 1.074280 1.810843 0.000000 9 C 2.786813 2.845547 3.555222 0.000000 10 H 3.294432 2.986204 4.110030 1.075992 0.000000 11 C 3.267556 3.532708 4.127260 1.381131 2.113192 12 H 4.127383 4.226763 5.069593 2.132335 2.437233 13 H 3.531585 4.071546 4.225430 2.128511 3.058717 14 C 2.200001 2.513283 2.597623 1.381358 2.113274 15 H 2.512828 3.174115 2.645692 2.128574 3.058657 16 H 2.597892 2.646431 2.751704 2.132398 2.437111 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.072888 1.810889 0.000000 14 C 2.415815 3.382476 2.704016 0.000000 15 H 2.704040 3.760072 2.550147 1.072884 0.000000 16 H 3.382343 4.258051 3.759993 1.074250 1.810816 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440294 -0.000567 -0.304825 2 1 0 -1.803455 -0.000711 -1.317694 3 6 0 -1.069932 -1.208190 0.253774 4 1 0 -1.357212 -2.129534 -0.218095 5 1 0 -0.894425 -1.275205 1.310082 6 6 0 -1.070810 1.207700 0.253551 7 1 0 -0.896561 1.275245 1.310088 8 1 0 -1.358919 2.128603 -0.218689 9 6 0 1.440340 0.000299 0.304831 10 1 0 1.803827 0.000387 1.317568 11 6 0 1.070719 -1.207548 -0.253745 12 1 0 1.358682 -2.128704 0.218059 13 1 0 0.895180 -1.274666 -1.310046 14 6 0 1.069952 1.208266 -0.253540 15 1 0 0.895188 1.275481 -1.309958 16 1 0 1.357847 2.129347 0.218412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620709 3.6639371 2.3301866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7257397834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615185406 A.U. after 13 cycles Convg = 0.8442D-08 -V/T = 2.0022 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 0.000077020 0.000011130 -0.000034276 2 1 -0.000013732 -0.000006109 0.000009557 3 6 -0.000478620 -0.011027310 -0.002103219 4 1 0.000008154 -0.000001817 0.000012453 5 1 0.000008822 0.000010743 0.000015196 6 6 -0.000349932 -0.011118278 -0.002122341 7 1 -0.000019726 -0.000044359 -0.000021294 8 1 -0.000010531 -0.000006065 0.000006483 9 6 0.000067839 -0.000022403 0.000025091 10 1 -0.000009770 0.000008814 -0.000000179 11 6 0.000280098 0.011042364 0.002099980 12 1 0.000002235 0.000004556 -0.000008414 13 1 0.000008966 -0.000010075 -0.000011186 14 6 0.000417832 0.011111576 0.002147480 15 1 -0.000004698 0.000027293 -0.000018718 16 1 0.000016044 0.000019939 0.000003386 ------------------------------------------------------------------- Cartesian Forces: Max 0.011118278 RMS 0.003257018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004617933 RMS 0.001253477 Search for a local minimum. Step number 10 out of a maximum of 73 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 5 6 7 8 9 10 DE= -1.39D-06 DEPred=-1.25D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 1.34D-02 DXNew= 2.4000D+00 4.0266D-02 Trust test= 1.11D+00 RLast= 1.34D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00987 0.01573 0.02081 0.02104 0.02218 Eigenvalues --- 0.02274 0.02323 0.02354 0.02383 0.02470 Eigenvalues --- 0.02799 0.03124 0.04977 0.06215 0.11085 Eigenvalues --- 0.13164 0.14775 0.15007 0.15051 0.15375 Eigenvalues --- 0.15499 0.15700 0.15732 0.16433 0.17730 Eigenvalues --- 0.23227 0.31451 0.32427 0.33591 0.34169 Eigenvalues --- 0.34507 0.34675 0.36508 0.36567 0.36755 Eigenvalues --- 0.38601 0.42292 0.45552 0.46719 0.53848 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.17294132D-06. DIIS coeffs: 1.09378 -0.08844 0.00707 -0.01083 -0.00158 Iteration 1 RMS(Cart)= 0.00024992 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03334 R2 2.60998 0.00068 0.00005 0.00013 0.00018 2.61016 R3 2.61043 0.00072 -0.00005 0.00001 -0.00004 2.61039 R4 5.37435 -0.00113 -0.00030 0.00018 -0.00012 5.37423 R5 5.37595 -0.00071 -0.00074 -0.00020 -0.00095 5.37501 R6 2.03008 0.00064 0.00001 -0.00004 -0.00003 2.03005 R7 2.02746 0.00056 0.00003 0.00001 0.00003 2.02749 R8 5.26570 -0.00248 0.00035 0.00000 0.00035 5.26605 R9 4.15738 -0.00414 0.00000 0.00000 0.00000 4.15738 R10 4.90848 -0.00180 0.00018 -0.00019 -0.00001 4.90848 R11 4.74755 -0.00076 -0.00036 0.00044 0.00008 4.74763 R12 4.90826 -0.00120 0.00000 0.00017 0.00017 4.90843 R13 5.37446 0.00026 0.00094 -0.00014 0.00080 5.37525 R14 4.74766 -0.00126 0.00039 0.00011 0.00051 4.74817 R15 2.02756 0.00056 0.00001 -0.00002 -0.00001 2.02754 R16 2.03010 0.00109 0.00001 -0.00006 -0.00005 2.03005 R17 4.15740 -0.00462 0.00000 0.00000 0.00000 4.15740 R18 4.74856 -0.00089 -0.00049 -0.00012 -0.00062 4.74794 R19 4.90930 -0.00170 0.00015 -0.00072 -0.00057 4.90874 R20 5.37730 -0.00106 -0.00020 -0.00087 -0.00107 5.37623 R21 4.74942 -0.00066 -0.00006 -0.00068 -0.00074 4.74868 R22 4.90880 -0.00200 -0.00010 0.00002 -0.00008 4.90872 R23 2.03333 0.00000 -0.00001 0.00000 -0.00001 2.03332 R24 2.60996 0.00116 0.00008 0.00013 0.00020 2.61016 R25 2.61039 0.00045 -0.00003 0.00004 0.00001 2.61040 R26 2.03007 0.00098 0.00000 -0.00001 -0.00002 2.03006 R27 2.02746 0.00065 -0.00002 0.00001 -0.00001 2.02746 R28 2.02746 0.00063 -0.00002 0.00007 0.00005 2.02750 R29 2.03004 0.00094 0.00000 0.00004 0.00004 2.03007 A1 2.06134 -0.00057 -0.00003 -0.00002 -0.00006 2.06128 A2 2.06109 -0.00053 -0.00001 0.00014 0.00013 2.06122 A3 2.12890 0.00116 0.00003 -0.00007 -0.00005 2.12886 A4 2.09501 -0.00040 -0.00005 0.00007 0.00003 2.09504 A5 2.09056 -0.00049 0.00001 -0.00015 -0.00014 2.09043 A6 2.00714 0.00019 -0.00004 0.00002 -0.00002 2.00712 A7 2.09040 0.00009 -0.00003 -0.00001 -0.00004 2.09036 A8 2.09483 -0.00108 0.00005 0.00008 0.00013 2.09496 A9 2.00695 -0.00011 0.00002 0.00009 0.00012 2.00707 A10 2.06138 -0.00024 0.00002 -0.00009 -0.00007 2.06131 A11 2.06118 -0.00025 0.00004 0.00003 0.00008 2.06126 A12 2.12883 0.00047 -0.00005 -0.00002 -0.00007 2.12876 A13 2.09501 -0.00100 0.00002 0.00005 0.00007 2.09508 A14 2.09056 0.00004 -0.00006 -0.00012 -0.00019 2.09037 A15 2.00712 -0.00015 0.00001 0.00003 0.00004 2.00717 A16 2.09033 -0.00009 -0.00005 0.00003 -0.00002 2.09032 A17 2.09480 -0.00085 0.00008 0.00014 0.00022 2.09502 A18 2.00703 -0.00005 0.00004 0.00007 0.00011 2.00714 D1 -0.25131 -0.00080 0.00005 -0.00007 -0.00002 -0.25133 D2 -2.92681 0.00085 0.00026 0.00004 0.00030 -2.92651 D3 -3.11919 -0.00096 0.00012 -0.00027 -0.00015 -3.11934 D4 0.48849 0.00069 0.00033 -0.00016 0.00017 0.48866 D5 2.92546 -0.00138 0.00021 0.00041 0.00061 2.92607 D6 0.25130 0.00131 0.00010 0.00000 0.00010 0.25140 D7 -0.48981 -0.00123 0.00013 0.00058 0.00071 -0.48909 D8 3.11921 0.00146 0.00002 0.00018 0.00020 3.11941 D9 -0.25109 -0.00131 0.00001 -0.00028 -0.00027 -0.25136 D10 -2.92652 0.00142 0.00008 -0.00018 -0.00011 -2.92663 D11 -3.11921 -0.00117 -0.00006 0.00005 -0.00001 -3.11922 D12 0.48854 0.00155 0.00001 0.00015 0.00015 0.48870 D13 2.92564 -0.00116 0.00017 0.00050 0.00067 2.92632 D14 0.25153 0.00123 -0.00001 -0.00011 -0.00012 0.25141 D15 -0.48939 -0.00129 0.00024 0.00015 0.00039 -0.48900 D16 3.11968 0.00110 0.00006 -0.00046 -0.00041 3.11928 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001024 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-6.298067D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3811 -DE/DX = 0.0007 ! ! R3 R(1,6) 1.3814 -DE/DX = 0.0007 ! ! R4 R(1,13) 2.844 -DE/DX = -0.0011 ! ! R5 R(1,15) 2.8448 -DE/DX = -0.0007 ! ! R6 R(3,4) 1.0743 -DE/DX = 0.0006 ! ! R7 R(3,5) 1.0729 -DE/DX = 0.0006 ! ! R8 R(3,9) 2.7865 -DE/DX = -0.0025 ! ! R9 R(3,11) 2.2 -DE/DX = -0.0041 ! ! R10 R(3,12) 2.5975 -DE/DX = -0.0018 ! ! R11 R(3,13) 2.5123 -DE/DX = -0.0008 ! ! R12 R(4,11) 2.5973 -DE/DX = -0.0012 ! ! R13 R(5,9) 2.844 -DE/DX = 0.0003 ! ! R14 R(5,11) 2.5124 -DE/DX = -0.0013 ! ! R15 R(6,7) 1.0729 -DE/DX = 0.0006 ! ! R16 R(6,8) 1.0743 -DE/DX = 0.0011 ! ! R17 R(6,14) 2.2 -DE/DX = -0.0046 ! ! R18 R(6,15) 2.5128 -DE/DX = -0.0009 ! ! R19 R(6,16) 2.5979 -DE/DX = -0.0017 ! ! R20 R(7,9) 2.8455 -DE/DX = -0.0011 ! ! R21 R(7,14) 2.5133 -DE/DX = -0.0007 ! ! R22 R(8,14) 2.5976 -DE/DX = -0.002 ! ! R23 R(9,10) 1.076 -DE/DX = 0.0 ! ! R24 R(9,11) 1.3811 -DE/DX = 0.0012 ! ! R25 R(9,14) 1.3814 -DE/DX = 0.0005 ! ! R26 R(11,12) 1.0743 -DE/DX = 0.001 ! ! R27 R(11,13) 1.0729 -DE/DX = 0.0007 ! ! R28 R(14,15) 1.0729 -DE/DX = 0.0006 ! ! R29 R(14,16) 1.0742 -DE/DX = 0.0009 ! ! A1 A(2,1,3) 118.1059 -DE/DX = -0.0006 ! ! A2 A(2,1,6) 118.092 -DE/DX = -0.0005 ! ! A3 A(3,1,6) 121.9773 -DE/DX = 0.0012 ! ! A4 A(1,3,4) 120.0353 -DE/DX = -0.0004 ! ! A5 A(1,3,5) 119.7805 -DE/DX = -0.0005 ! ! A6 A(4,3,5) 115.0009 -DE/DX = 0.0002 ! ! A7 A(1,6,7) 119.7713 -DE/DX = 0.0001 ! ! A8 A(1,6,8) 120.0251 -DE/DX = -0.0011 ! ! A9 A(7,6,8) 114.9898 -DE/DX = -0.0001 ! ! A10 A(10,9,11) 118.1082 -DE/DX = -0.0002 ! ! A11 A(10,9,14) 118.0969 -DE/DX = -0.0002 ! ! A12 A(11,9,14) 121.9732 -DE/DX = 0.0005 ! ! A13 A(9,11,12) 120.0351 -DE/DX = -0.001 ! ! A14 A(9,11,13) 119.7804 -DE/DX = 0.0 ! ! A15 A(12,11,13) 114.9996 -DE/DX = -0.0001 ! ! A16 A(9,14,15) 119.7672 -DE/DX = -0.0001 ! ! A17 A(9,14,16) 120.023 -DE/DX = -0.0008 ! ! A18 A(15,14,16) 114.9943 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -14.3988 -DE/DX = -0.0008 ! ! D2 D(2,1,3,5) -167.6938 -DE/DX = 0.0009 ! ! D3 D(6,1,3,4) -178.7163 -DE/DX = -0.001 ! ! D4 D(6,1,3,5) 27.9887 -DE/DX = 0.0007 ! ! D5 D(2,1,6,7) 167.6166 -DE/DX = -0.0014 ! ! D6 D(2,1,6,8) 14.3982 -DE/DX = 0.0013 ! ! D7 D(3,1,6,7) -28.0639 -DE/DX = -0.0012 ! ! D8 D(3,1,6,8) 178.7178 -DE/DX = 0.0015 ! ! D9 D(10,9,11,12) -14.3866 -DE/DX = -0.0013 ! ! D10 D(10,9,11,13) -167.6774 -DE/DX = 0.0014 ! ! D11 D(14,9,11,12) -178.7178 -DE/DX = -0.0012 ! ! D12 D(14,9,11,13) 27.9915 -DE/DX = 0.0016 ! ! D13 D(10,9,14,15) 167.6271 -DE/DX = -0.0012 ! ! D14 D(10,9,14,16) 14.4118 -DE/DX = 0.0012 ! ! D15 D(11,9,14,15) -28.04 -DE/DX = -0.0013 ! ! D16 D(11,9,14,16) 178.7447 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091072 2.546715 -0.357683 2 1 0 0.091270 2.864627 -1.385653 3 6 0 -1.121577 2.241630 0.228798 4 1 0 -2.038347 2.538211 -0.246214 5 1 0 -1.182263 2.115232 1.292480 6 6 0 1.292891 2.162357 0.204555 7 1 0 1.366728 2.032760 1.267075 8 1 0 2.217285 2.398637 -0.289151 9 6 0 0.004684 -0.302648 0.379472 10 1 0 0.004418 -0.620889 1.407325 11 6 0 -1.196713 0.081825 -0.182977 12 1 0 -2.121361 -0.154321 0.310291 13 1 0 -1.270078 0.212705 -1.245322 14 6 0 1.217680 0.002462 -0.206786 15 1 0 1.278540 0.128107 -1.270548 16 1 0 2.134169 -0.294720 0.268339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.381142 2.113190 0.000000 4 H 2.132352 2.437240 1.074274 0.000000 5 H 2.128520 3.058737 1.072884 1.810904 0.000000 6 C 1.381380 2.113252 2.415891 3.382545 2.704106 7 H 2.128682 3.058718 2.704313 3.760328 2.550452 8 H 2.132465 2.437089 3.382443 4.258137 3.760160 9 C 2.944441 3.626954 2.786488 3.554706 2.844041 10 H 3.627186 4.467336 3.294057 4.109379 2.984587 11 C 2.786502 3.293830 2.199991 2.597340 2.512354 12 H 3.554806 4.109258 2.597458 2.750694 2.645273 13 H 2.843983 2.984234 2.512293 2.645076 3.172973 14 C 2.786618 3.294012 3.267374 4.127141 3.531476 15 H 2.844832 2.985197 3.532079 4.226062 4.071035 16 H 3.555264 4.109817 4.127289 5.069532 4.225571 6 7 8 9 10 6 C 0.000000 7 H 1.072938 0.000000 8 H 1.074280 1.810843 0.000000 9 C 2.786813 2.845547 3.555222 0.000000 10 H 3.294432 2.986204 4.110030 1.075992 0.000000 11 C 3.267556 3.532708 4.127260 1.381131 2.113192 12 H 4.127383 4.226763 5.069593 2.132335 2.437233 13 H 3.531585 4.071546 4.225430 2.128511 3.058717 14 C 2.200001 2.513283 2.597623 1.381358 2.113274 15 H 2.512828 3.174115 2.645692 2.128574 3.058657 16 H 2.597892 2.646431 2.751704 2.132398 2.437111 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.072888 1.810889 0.000000 14 C 2.415815 3.382476 2.704016 0.000000 15 H 2.704040 3.760072 2.550147 1.072884 0.000000 16 H 3.382343 4.258051 3.759993 1.074250 1.810816 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440294 -0.000567 -0.304825 2 1 0 -1.803455 -0.000711 -1.317694 3 6 0 -1.069932 -1.208190 0.253774 4 1 0 -1.357212 -2.129534 -0.218095 5 1 0 -0.894425 -1.275205 1.310082 6 6 0 -1.070810 1.207700 0.253551 7 1 0 -0.896561 1.275245 1.310088 8 1 0 -1.358919 2.128603 -0.218689 9 6 0 1.440340 0.000299 0.304831 10 1 0 1.803827 0.000387 1.317568 11 6 0 1.070719 -1.207548 -0.253745 12 1 0 1.358682 -2.128704 0.218059 13 1 0 0.895180 -1.274666 -1.310046 14 6 0 1.069952 1.208266 -0.253540 15 1 0 0.895188 1.275481 -1.309958 16 1 0 1.357847 2.129347 0.218412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620709 3.6639371 2.3301866 ********************************************************************** 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 -- -11.17052 -11.16986 -11.16961 -11.16936 -11.15288 Alpha occ. eigenvalues -- -11.15286 -1.08959 -1.03948 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65313 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57888 -0.52959 -0.51243 -0.50423 -0.49623 Alpha occ. eigenvalues -- -0.47970 -0.30273 -0.30058 Alpha virt. eigenvalues -- 0.15807 0.16895 0.28178 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31972 0.32723 0.32984 0.37699 0.38179 Alpha virt. eigenvalues -- 0.38744 0.38747 0.41750 0.53953 0.53999 Alpha virt. eigenvalues -- 0.58239 0.58634 0.87534 0.88084 0.88576 Alpha virt. eigenvalues -- 0.93204 0.98204 0.99651 1.06223 1.07160 Alpha virt. eigenvalues -- 1.07225 1.08356 1.11644 1.13242 1.18320 Alpha virt. eigenvalues -- 1.24302 1.30023 1.30331 1.31632 1.33878 Alpha virt. eigenvalues -- 1.34740 1.38111 1.40393 1.41091 1.43299 Alpha virt. eigenvalues -- 1.46200 1.51039 1.60783 1.64803 1.65628 Alpha virt. eigenvalues -- 1.75803 1.86361 1.97262 2.23373 2.26205 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272811 0.405902 0.441407 -0.046123 -0.051655 0.441179 2 H 0.405902 0.464219 -0.040907 -0.002140 0.002195 -0.040904 3 C 0.441407 -0.040907 5.304256 0.389717 0.397123 -0.106031 4 H -0.046123 -0.002140 0.389717 0.470945 -0.023615 0.003065 5 H -0.051655 0.002195 0.397123 -0.023615 0.469654 0.000588 6 C 0.441179 -0.040904 -0.106031 0.003065 0.000588 5.304006 7 H -0.051652 0.002195 0.000586 -0.000016 0.001811 0.397086 8 H -0.046121 -0.002143 0.003067 -0.000058 -0.000016 0.389699 9 C -0.038475 0.000026 -0.036306 0.000513 -0.003749 -0.036270 10 H 0.000026 0.000003 0.000130 -0.000007 0.000266 0.000134 11 C -0.036307 0.000129 0.096203 -0.006578 -0.011861 -0.016856 12 H 0.000513 -0.000007 -0.006571 -0.000047 -0.000246 0.000123 13 H -0.003751 0.000266 -0.011865 -0.000246 0.000524 0.000323 14 C -0.036300 0.000135 -0.016860 0.000124 0.000323 0.096611 15 H -0.003741 0.000265 0.000322 -0.000005 0.000002 -0.011853 16 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006574 7 8 9 10 11 12 1 C -0.051652 -0.046121 -0.038475 0.000026 -0.036307 0.000513 2 H 0.002195 -0.002143 0.000026 0.000003 0.000129 -0.000007 3 C 0.000586 0.003067 -0.036306 0.000130 0.096203 -0.006571 4 H -0.000016 -0.000058 0.000513 -0.000007 -0.006578 -0.000047 5 H 0.001811 -0.000016 -0.003749 0.000266 -0.011861 -0.000246 6 C 0.397086 0.389699 -0.036270 0.000134 -0.016856 0.000123 7 H 0.469740 -0.023634 -0.003734 0.000264 0.000321 -0.000005 8 H -0.023634 0.471015 0.000512 -0.000007 0.000124 0.000000 9 C -0.003734 0.000512 5.272805 0.405902 0.441399 -0.046125 10 H 0.000264 -0.000007 0.405902 0.464189 -0.040901 -0.002140 11 C 0.000321 0.000124 0.441399 -0.040901 5.304270 0.389720 12 H -0.000005 0.000000 -0.046125 -0.002140 0.389720 0.470947 13 H 0.000002 -0.000005 -0.051658 0.002195 0.397130 -0.023618 14 C -0.011833 -0.006581 0.441173 -0.040895 -0.106045 0.003066 15 H 0.000522 -0.000245 -0.051667 0.002195 0.000588 -0.000016 16 H -0.000244 -0.000047 -0.046122 -0.002142 0.003067 -0.000058 13 14 15 16 1 C -0.003751 -0.036300 -0.003741 0.000512 2 H 0.000266 0.000135 0.000265 -0.000007 3 C -0.011865 -0.016860 0.000322 0.000124 4 H -0.000246 0.000124 -0.000005 0.000000 5 H 0.000524 0.000323 0.000002 -0.000005 6 C 0.000323 0.096611 -0.011853 -0.006574 7 H 0.000002 -0.011833 0.000522 -0.000244 8 H -0.000005 -0.006581 -0.000245 -0.000047 9 C -0.051658 0.441173 -0.051667 -0.046122 10 H 0.002195 -0.040895 0.002195 -0.002142 11 C 0.397130 -0.106045 0.000588 0.003067 12 H -0.023618 0.003066 -0.000016 -0.000058 13 H 0.469661 0.000587 0.001812 -0.000016 14 C 0.000587 5.304013 0.397103 0.389709 15 H 0.001812 0.397103 0.469739 -0.023630 16 H -0.000016 0.389709 -0.023630 0.470998 Mulliken atomic charges: 1 1 C -0.248222 2 H 0.210773 3 C -0.414396 4 H 0.214473 5 H 0.218661 6 C -0.414325 7 H 0.218591 8 H 0.214441 9 C -0.248224 10 H 0.210788 11 C -0.414402 12 H 0.214465 13 H 0.218660 14 C -0.414330 15 H 0.218609 16 H 0.214436 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037449 3 C 0.018738 6 C 0.018707 9 C -0.037436 11 C 0.018724 14 C 0.018716 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9743 YY= -35.6226 ZZ= -36.6082 XY= -0.0027 XZ= 1.9055 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2392 YY= 3.1124 ZZ= 2.1268 XY= -0.0027 XZ= 1.9055 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0057 YYY= -0.0075 ZZZ= 0.0002 XYY= 0.0009 XXY= 0.0079 XXZ= 0.0029 XZZ= -0.0011 YZZ= 0.0010 YYZ= -0.0005 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8900 YYYY= -307.7559 ZZZZ= -87.0859 XXXY= -0.0184 XXXZ= 13.5697 YYYX= -0.0043 YYYZ= 0.0032 ZZZX= 2.5938 ZZZY= 0.0018 XXYY= -116.4076 XXZZ= -78.7460 YYZZ= -68.7534 XXYZ= 0.0028 YYXZ= 4.1283 ZZXY= -0.0024 N-N= 2.277257397834D+02 E-N=-9.937248570678D+02 KE= 2.311165129848D+02 1|1|UNPC-CH-LAPTOP-16|FOpt|RHF|3-21G|C6H10|SL307|11-Dec-2009|0||# opt= modredundant hf/3-21g geom=connectivity||Title Card Required||0,1|C,0. 0910720967,2.5467154583,-0.3576827614|H,0.0912701103,2.8646273165,-1.3 856525586|C,-1.1215770432,2.2416303673,0.2287976897|H,-2.038347441,2.5 382110349,-0.2462143534|H,-1.1822627762,2.1152319671,1.2924802627|C,1. 2928910743,2.1623572026,0.2045545721|H,1.3667284629,2.0327602039,1.267 0746184|H,2.2172850515,2.3986367873,-0.2891514371|C,0.0046835631,-0.30 26478571,0.3794719378|H,0.0044178364,-0.6208893332,1.4073245099|C,-1.1 967130872,0.081825459,-0.1829767561|H,-2.1213606494,-0.1543205174,0.31 02906144|H,-1.2700784347,0.2127053909,-1.2453215948|C,1.2176801646,0.0 024622695,-0.2067859429|H,1.278540342,0.1281071682,-1.2705475218|H,2.1 341685899,-0.2947196378,0.2683392911||Version=IA32W-G09RevA.02|State=1 -A|HF=-231.6151854|RMSD=8.442e-009|RMSF=3.257e-003|Dipole=-0.0002053,- 0.0000946,-0.0000139|Quadrupole=2.3063526,-4.0027195,1.6963669,-0.2192 021,-0.0445125,-1.1667988|PG=C01 [X(C6H10)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:45:21 2009.