Entering Link 1 = C:\G09W\l1.exe PID= 4052. 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 15-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\chair_ts_froz en.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; --------------- chair ts frozen --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17555 -0.75367 1.38954 H 0.29889 -1.82166 1.35641 C -1.11685 -0.25194 1.46747 H -1.30015 0.80562 1.50337 C 1.31913 0.03309 1.3516 H 2.29635 -0.40395 1.29122 H -1.96871 -0.90309 1.4941 H 1.25657 1.10512 1.38176 C -0.06823 0.45325 -0.56172 H -0.24192 1.51472 -0.5559 C 1.24744 0.01135 -0.60453 H 1.48057 -1.03694 -0.61229 C -1.17435 -0.38547 -0.52595 H -2.17188 0.00629 -0.49348 H 2.06832 0.70115 -0.63107 H -1.06123 -1.45377 -0.5298 The following ModRedundant input section has been read: B 5 11 2.2000 F B 3 13 2.2000 F Iteration 1 RMS(Cart)= 0.01297594 RMS(Int)= 0.06428476 Iteration 2 RMS(Cart)= 0.00386202 RMS(Int)= 0.06267506 Iteration 3 RMS(Cart)= 0.00111802 RMS(Int)= 0.06228975 Iteration 4 RMS(Cart)= 0.00032999 RMS(Int)= 0.06218369 Iteration 5 RMS(Cart)= 0.00009792 RMS(Int)= 0.06215290 Iteration 6 RMS(Cart)= 0.00002910 RMS(Int)= 0.06214381 Iteration 7 RMS(Cart)= 0.00000865 RMS(Int)= 0.06214111 Iteration 8 RMS(Cart)= 0.00000257 RMS(Int)= 0.06214031 Iteration 9 RMS(Cart)= 0.00000077 RMS(Int)= 0.06214007 Iteration 1 RMS(Cart)= 0.01291625 RMS(Int)= 0.05010126 Iteration 2 RMS(Cart)= 0.01287841 RMS(Int)= 0.04897065 Iteration 3 RMS(Cart)= 0.01202632 RMS(Int)= 0.05415742 Iteration 4 RMS(Cart)= 0.01019437 RMS(Int)= 0.06214047 Iteration 5 RMS(Cart)= 0.00717004 RMS(Int)= 0.06919571 Iteration 6 RMS(Cart)= 0.00505475 RMS(Int)= 0.07467558 Iteration 7 RMS(Cart)= 0.00356859 RMS(Int)= 0.07874068 Iteration 8 RMS(Cart)= 0.00252164 RMS(Int)= 0.08169542 Iteration 9 RMS(Cart)= 0.00178285 RMS(Int)= 0.08382085 Iteration 10 RMS(Cart)= 0.00126099 RMS(Int)= 0.08534083 Iteration 11 RMS(Cart)= 0.00089210 RMS(Int)= 0.08642401 Iteration 12 RMS(Cart)= 0.00063124 RMS(Int)= 0.08719422 Iteration 13 RMS(Cart)= 0.00044671 RMS(Int)= 0.08774109 Iteration 14 RMS(Cart)= 0.00031615 RMS(Int)= 0.08812901 Iteration 15 RMS(Cart)= 0.00022376 RMS(Int)= 0.08840401 Iteration 16 RMS(Cart)= 0.00015837 RMS(Int)= 0.08859887 Iteration 17 RMS(Cart)= 0.00011210 RMS(Int)= 0.08873690 Iteration 18 RMS(Cart)= 0.00007935 RMS(Int)= 0.08883465 Iteration 19 RMS(Cart)= 0.00005617 RMS(Int)= 0.08890387 Iteration 20 RMS(Cart)= 0.00003976 RMS(Int)= 0.08895288 Iteration 21 RMS(Cart)= 0.00002814 RMS(Int)= 0.08898758 Iteration 22 RMS(Cart)= 0.00001992 RMS(Int)= 0.08901215 Iteration 23 RMS(Cart)= 0.00001410 RMS(Int)= 0.08902953 Iteration 24 RMS(Cart)= 0.00000998 RMS(Int)= 0.08904184 Iteration 25 RMS(Cart)= 0.00000707 RMS(Int)= 0.08905056 Iteration 26 RMS(Cart)= 0.00000500 RMS(Int)= 0.08905673 Iteration 27 RMS(Cart)= 0.00000354 RMS(Int)= 0.08906109 Iteration 28 RMS(Cart)= 0.00000251 RMS(Int)= 0.08906418 Iteration 29 RMS(Cart)= 0.00000177 RMS(Int)= 0.08906637 Iteration 30 RMS(Cart)= 0.00000126 RMS(Int)= 0.08906792 Iteration 31 RMS(Cart)= 0.00000089 RMS(Int)= 0.08906902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0757 estimate D2E/DX2 ! ! R2 R(1,3) 1.3341 estimate D2E/DX2 ! ! R3 R(1,5) 1.3236 estimate D2E/DX2 ! ! R4 R(1,9) 2.3604 estimate D2E/DX2 ! ! R5 R(1,11) 2.4949 estimate D2E/DX2 ! ! R6 R(1,12) 2.4206 estimate D2E/DX2 ! ! R7 R(1,13) 2.4601 estimate D2E/DX2 ! ! R8 R(1,16) 2.4031 estimate D2E/DX2 ! ! R9 R(3,4) 1.022 estimate D2E/DX2 ! ! R10 R(3,7) 1.0497 estimate D2E/DX2 ! ! R11 R(3,9) 2.4787 estimate D2E/DX2 ! ! R12 R(3,13) 2.2 Frozen ! ! R13 R(3,14) 2.3024 estimate D2E/DX2 ! ! R14 R(3,16) 2.4311 estimate D2E/DX2 ! ! R15 R(4,9) 2.446 estimate D2E/DX2 ! ! R16 R(4,13) 2.456 estimate D2E/DX2 ! ! R17 R(5,6) 1.0403 estimate D2E/DX2 ! ! R18 R(5,8) 1.0217 estimate D2E/DX2 ! ! R19 R(5,9) 2.5057 estimate D2E/DX2 ! ! R20 R(5,11) 2.2 Frozen ! ! R21 R(5,12) 2.353 estimate D2E/DX2 ! ! R22 R(5,15) 2.3068 estimate D2E/DX2 ! ! R23 R(6,11) 2.2898 estimate D2E/DX2 ! ! R24 R(7,13) 2.2919 estimate D2E/DX2 ! ! R25 R(8,9) 2.4559 estimate D2E/DX2 ! ! R26 R(8,11) 2.3787 estimate D2E/DX2 ! ! R27 R(9,10) 1.0757 estimate D2E/DX2 ! ! R28 R(9,11) 1.3224 estimate D2E/DX2 ! ! R29 R(9,13) 1.3325 estimate D2E/DX2 ! ! R30 R(11,12) 1.0242 estimate D2E/DX2 ! ! R31 R(11,15) 1.0393 estimate D2E/DX2 ! ! R32 R(13,14) 1.0488 estimate D2E/DX2 ! ! R33 R(13,16) 1.0247 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.3284 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.3128 estimate D2E/DX2 ! ! A3 A(3,1,5) 123.2616 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.3754 estimate D2E/DX2 ! ! A5 A(1,3,7) 120.6682 estimate D2E/DX2 ! ! A6 A(4,3,7) 118.4163 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.4872 estimate D2E/DX2 ! ! A8 A(1,5,8) 119.1558 estimate D2E/DX2 ! ! A9 A(6,5,8) 118.0865 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.1638 estimate D2E/DX2 ! ! A11 A(10,9,13) 118.1883 estimate D2E/DX2 ! ! A12 A(11,9,13) 123.5509 estimate D2E/DX2 ! ! A13 A(9,11,12) 119.0029 estimate D2E/DX2 ! ! A14 A(9,11,15) 120.7429 estimate D2E/DX2 ! ! A15 A(12,11,15) 117.9823 estimate D2E/DX2 ! ! A16 A(9,13,14) 120.8305 estimate D2E/DX2 ! ! A17 A(9,13,16) 119.3482 estimate D2E/DX2 ! ! A18 A(14,13,16) 118.2761 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -172.6075 estimate D2E/DX2 ! ! D2 D(2,1,3,7) -6.9825 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 11.0431 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 176.6681 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 8.946 estimate D2E/DX2 ! ! D6 D(2,1,5,8) 171.5091 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -174.7041 estimate D2E/DX2 ! ! D8 D(3,1,5,8) -12.1409 estimate D2E/DX2 ! ! D9 D(10,9,11,12) 171.5068 estimate D2E/DX2 ! ! D10 D(10,9,11,15) 8.9682 estimate D2E/DX2 ! ! D11 D(13,9,11,12) -12.1456 estimate D2E/DX2 ! ! D12 D(13,9,11,15) -174.6842 estimate D2E/DX2 ! ! D13 D(10,9,13,14) -6.9967 estimate D2E/DX2 ! ! D14 D(10,9,13,16) -172.5782 estimate D2E/DX2 ! ! D15 D(11,9,13,14) 176.6566 estimate D2E/DX2 ! ! D16 D(11,9,13,16) 11.0751 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176222 -0.723993 1.438482 2 1 0 0.291706 -1.790559 1.359847 3 6 0 -1.055874 -0.228256 1.564973 4 1 0 -1.195568 0.783382 1.526697 5 6 0 1.267231 0.024585 1.475041 6 1 0 2.201284 -0.394478 1.290236 7 1 0 -1.895590 -0.852137 1.477907 8 1 0 1.175942 1.040591 1.417547 9 6 0 -0.062805 0.422467 -0.610912 10 1 0 -0.240760 1.482088 -0.559807 11 6 0 1.186665 0.004088 -0.723382 12 1 0 1.384266 -0.997455 -0.641211 13 6 0 -1.116753 -0.392685 -0.628024 14 1 0 -2.086513 -0.020492 -0.483331 15 1 0 1.980202 0.667564 -0.622460 16 1 0 -0.970148 -1.404612 -0.560881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075677 0.000000 3 C 1.334098 2.073364 0.000000 4 H 2.040041 2.977414 1.021954 0.000000 5 C 1.323634 2.063895 2.338553 2.577561 0.000000 6 H 2.057045 2.366511 3.272948 3.603037 1.040299 7 H 2.076145 2.383031 1.049729 1.779700 3.282085 8 H 2.028210 2.966583 2.571519 2.387914 1.021718 9 C 2.360406 2.984468 2.478730 2.445973 2.505693 10 H 3.005632 3.831293 2.846818 2.398614 2.922149 11 C 2.494945 2.891635 3.212403 3.368262 2.199994 12 H 2.420593 2.413905 3.378343 3.811397 2.353037 13 C 2.460081 2.808816 2.199996 2.456047 3.206303 14 H 3.050942 3.490898 2.302375 2.340985 3.883922 15 H 3.072174 3.580912 3.847741 3.836379 2.306785 16 H 2.403093 2.330328 2.431135 3.032509 3.345661 6 7 8 9 10 6 H 0.000000 7 H 4.126627 0.000000 8 H 1.768320 3.608375 0.000000 9 C 3.067223 3.057267 2.455854 0.000000 10 H 3.592734 3.512740 2.472225 1.075675 0.000000 11 C 2.289752 3.883180 2.378662 1.322447 2.061258 12 H 2.182106 3.907587 2.904396 2.027587 2.965716 13 C 3.832636 2.291862 3.390442 1.332506 2.070456 14 H 4.655170 2.138817 3.922098 2.075544 2.381259 15 H 2.198912 4.662917 2.224323 2.057689 2.366443 16 H 3.808542 2.306150 3.807742 2.040586 2.977422 11 12 13 14 15 11 C 0.000000 12 H 1.024151 0.000000 13 C 2.339286 2.573134 0.000000 14 H 3.282061 3.609112 1.048760 0.000000 15 H 1.039273 1.768552 3.273422 4.126857 0.000000 16 H 2.581218 2.390711 1.024694 1.779907 3.605866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048010 -1.105725 0.395211 2 1 0 0.082518 -1.215817 1.464683 3 6 0 1.201399 -1.029047 -0.270846 4 1 0 1.190217 -0.810937 -1.269191 5 6 0 -1.134174 -1.123345 -0.199881 6 1 0 -2.008777 -1.101346 0.362976 7 1 0 2.113902 -0.965527 0.244163 8 1 0 -1.195154 -0.890325 -1.192801 9 6 0 -0.030967 1.118219 -0.391779 10 1 0 -0.004825 1.260217 -1.457719 11 6 0 -1.211663 1.038876 0.198582 12 1 0 -1.255891 0.773756 1.186833 13 6 0 1.125686 1.102180 0.269636 14 1 0 2.039382 1.115260 -0.245034 15 1 0 -2.083312 0.972752 -0.363506 16 1 0 1.132191 0.855020 1.264054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7822451 4.4906721 2.7490821 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 241.7288058866 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) = -231.495602676 A.U. after 13 cycles Convg = 0.7747D-08 -V/T = 1.9953 ********************************************************************** 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 -- -11.15917 -11.15838 -11.15014 -11.14917 -11.14393 Alpha occ. eigenvalues -- -11.14251 -1.14820 -1.05646 -0.98342 -0.88731 Alpha occ. eigenvalues -- -0.78154 -0.77270 -0.67591 -0.65353 -0.64049 Alpha occ. eigenvalues -- -0.60413 -0.55768 -0.52391 -0.52260 -0.51063 Alpha occ. eigenvalues -- -0.50037 -0.29823 -0.27342 Alpha virt. eigenvalues -- 0.11694 0.22131 0.26158 0.26612 0.26796 Alpha virt. eigenvalues -- 0.30480 0.34350 0.34675 0.37766 0.38202 Alpha virt. eigenvalues -- 0.39665 0.41900 0.45444 0.53832 0.57599 Alpha virt. eigenvalues -- 0.57909 0.65009 0.86521 0.90807 0.91172 Alpha virt. eigenvalues -- 0.92808 0.94981 1.03416 1.06474 1.06844 Alpha virt. eigenvalues -- 1.08510 1.10035 1.15724 1.17700 1.19597 Alpha virt. eigenvalues -- 1.22185 1.34517 1.35770 1.36199 1.37331 Alpha virt. eigenvalues -- 1.37696 1.37951 1.43987 1.46033 1.48310 Alpha virt. eigenvalues -- 1.54358 1.55045 1.60746 1.62702 1.74173 Alpha virt. eigenvalues -- 1.77141 1.86422 2.12278 2.26699 2.35465 Alpha virt. eigenvalues -- 2.86892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.496561 0.408628 0.458625 -0.064837 0.470618 -0.055855 2 H 0.408628 0.447127 -0.039300 0.002438 -0.039517 -0.002655 3 C 0.458625 -0.039300 5.401636 0.408332 -0.121468 0.003946 4 H -0.064837 0.002438 0.408332 0.454664 0.002074 0.000019 5 C 0.470618 -0.039517 -0.121468 0.002074 5.406349 0.403702 6 H -0.055855 -0.002655 0.003946 0.000019 0.403702 0.456473 7 H -0.053464 -0.002322 0.400789 -0.020179 0.003744 -0.000071 8 H -0.067249 0.002611 0.001633 0.001845 0.411753 -0.021471 9 C -0.149236 0.001142 -0.079627 -0.000999 -0.074323 0.000452 10 H 0.001090 -0.000003 -0.000233 0.000882 0.000534 0.000039 11 C -0.074860 0.000396 -0.022811 0.000904 0.003136 -0.008072 12 H -0.002413 0.000766 0.000883 0.000028 -0.015019 -0.000671 13 C -0.081649 -0.000538 0.026299 -0.012068 -0.023277 0.000103 14 H 0.000080 0.000077 -0.008064 -0.000179 0.000076 0.000001 15 H 0.000494 0.000047 0.000076 -0.000008 -0.007275 -0.002459 16 H -0.001911 0.000947 -0.013634 0.001053 0.000956 -0.000011 7 8 9 10 11 12 1 C -0.053464 -0.067249 -0.149236 0.001090 -0.074860 -0.002413 2 H -0.002322 0.002611 0.001142 -0.000003 0.000396 0.000766 3 C 0.400789 0.001633 -0.079627 -0.000233 -0.022811 0.000883 4 H -0.020179 0.001845 -0.000999 0.000882 0.000904 0.000028 5 C 0.003744 0.411753 -0.074323 0.000534 0.003136 -0.015019 6 H -0.000071 -0.021471 0.000452 0.000039 -0.008072 -0.000671 7 H 0.452486 0.000022 0.000127 0.000064 0.000085 -0.000008 8 H 0.000022 0.462221 -0.001580 0.000709 -0.013428 0.001313 9 C 0.000127 -0.001580 5.487671 0.408663 0.470086 -0.067879 10 H 0.000064 0.000709 0.408663 0.447896 -0.039623 0.002647 11 C 0.000085 -0.013428 0.470086 -0.039623 5.408519 0.412377 12 H -0.000008 0.001313 -0.067879 0.002647 0.412377 0.465197 13 C -0.008734 0.000873 0.458438 -0.039407 -0.121810 0.001765 14 H -0.002747 -0.000006 -0.053019 -0.002374 0.003707 0.000025 15 H 0.000001 -0.000547 -0.055147 -0.002677 0.403210 -0.021626 16 H -0.000220 0.000028 -0.065257 0.002467 0.002203 0.001842 13 14 15 16 1 C -0.081649 0.000080 0.000494 -0.001911 2 H -0.000538 0.000077 0.000047 0.000947 3 C 0.026299 -0.008064 0.000076 -0.013634 4 H -0.012068 -0.000179 -0.000008 0.001053 5 C -0.023277 0.000076 -0.007275 0.000956 6 H 0.000103 0.000001 -0.002459 -0.000011 7 H -0.008734 -0.002747 0.000001 -0.000220 8 H 0.000873 -0.000006 -0.000547 0.000028 9 C 0.458438 -0.053019 -0.055147 -0.065257 10 H -0.039407 -0.002374 -0.002677 0.002467 11 C -0.121810 0.003707 0.403210 0.002203 12 H 0.001765 0.000025 -0.021626 0.001842 13 C 5.407870 0.400607 0.003888 0.408808 14 H 0.400607 0.451230 -0.000070 -0.020334 15 H 0.003888 -0.000070 0.454616 0.000021 16 H 0.408808 -0.020334 0.000021 0.457544 Mulliken atomic charges: 1 1 C -0.284622 2 H 0.220154 3 C -0.417080 4 H 0.226033 5 C -0.422063 6 H 0.226530 7 H 0.230428 8 H 0.221274 9 C -0.279510 10 H 0.219326 11 C -0.424019 12 H 0.220775 13 C -0.421167 14 H 0.230990 15 H 0.227455 16 H 0.225498 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064468 3 C 0.039380 5 C 0.025740 9 C -0.060184 11 C 0.024211 13 C 0.035321 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 525.1844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2091 Y= 0.0030 Z= -0.0200 Tot= 0.2101 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6489 YY= -48.3261 ZZ= -35.7643 XY= 0.4136 XZ= 0.0405 YZ= -1.1606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2642 YY= -8.4130 ZZ= 4.1488 XY= 0.4136 XZ= 0.0405 YZ= -1.1606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7738 YYY= 0.1772 ZZZ= -0.0862 XYY= 0.6520 XXY= 0.0467 XXZ= -0.0803 XZZ= 0.0026 YZZ= -0.0913 YYZ= -0.2701 XYZ= 0.1345 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -285.2766 YYYY= -367.8435 ZZZZ= -89.0691 XXXY= 2.0480 XXXZ= 0.4612 YYYX= 1.1481 YYYZ= -4.0333 ZZZX= 0.1044 ZZZY= -2.9801 XXYY= -113.3629 XXZZ= -64.8383 YYZZ= -69.4526 XXYZ= -4.2365 YYXZ= -0.1500 ZZXY= 0.2205 N-N= 2.417288058866D+02 E-N=-1.022460488474D+03 KE= 2.325993522824D+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 0.007103360 -0.063051242 0.114052527 2 1 -0.000300382 -0.001070455 -0.000265301 3 6 -0.016443854 -0.033455266 -0.035957540 4 1 -0.011696789 0.043627907 0.017048002 5 6 0.017481103 -0.016595504 -0.031510267 6 1 0.028458857 -0.008416405 0.015827800 7 1 -0.017009696 -0.009528075 0.019429212 8 1 0.003479849 0.045990467 0.019830908 9 6 -0.019382505 0.063071323 -0.112410709 10 1 -0.000668137 0.001221415 0.000489385 11 6 0.015401127 0.017615037 0.030066575 12 1 0.014410494 -0.041437780 -0.021053917 13 6 -0.022748430 0.024189837 0.036537198 14 1 -0.020982685 0.004501731 -0.017672622 15 1 0.024173770 0.016280571 -0.017452814 16 1 -0.001276082 -0.042943564 -0.016958436 ------------------------------------------------------------------- Cartesian Forces: Max 0.114052527 RMS 0.033955023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045560942 RMS 0.018245154 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.02380 0.02473 0.02526 0.02619 0.02644 Eigenvalues --- 0.02858 0.02882 0.02901 0.02963 0.03039 Eigenvalues --- 0.03055 0.03161 0.03245 0.03595 0.09116 Eigenvalues --- 0.12534 0.12667 0.13586 0.15591 0.15707 Eigenvalues --- 0.15790 0.15831 0.15981 0.15984 0.16791 Eigenvalues --- 0.18404 0.36522 0.36522 0.38512 0.38586 Eigenvalues --- 0.39771 0.39849 0.40742 0.41150 0.41967 Eigenvalues --- 0.42195 0.49431 0.51134 0.54596 0.57529 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.73857119D-02 EMin= 2.37964217D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.03077906 RMS(Int)= 0.00047963 Iteration 2 RMS(Cart)= 0.00038836 RMS(Int)= 0.00026374 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00026374 Iteration 1 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000913 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00001004 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00001157 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001293 Iteration 5 RMS(Cart)= 0.00000084 RMS(Int)= 0.00001398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 0.00105 0.00000 0.00100 0.00100 2.03373 R2 2.52108 0.03616 0.00000 0.02201 0.02187 2.54294 R3 2.50130 0.04321 0.00000 0.02625 0.02611 2.52741 R4 4.46052 0.03679 0.00000 0.13527 0.13529 4.59581 R5 4.71476 0.01743 0.00000 0.06395 0.06407 4.77884 R6 4.57426 0.01078 0.00000 0.04561 0.04580 4.62005 R7 4.64888 0.01915 0.00000 0.07574 0.07584 4.72472 R8 4.54119 0.01222 0.00000 0.05288 0.05307 4.59426 R9 1.93121 0.04556 0.00000 0.03549 0.03552 1.96674 R10 1.98370 0.01359 0.00000 0.01078 0.01088 1.99458 R11 4.68412 0.01811 0.00000 0.07285 0.07301 4.75713 R12 4.15739 -0.02084 0.00000 0.00000 0.00002 4.15740 R13 4.35086 0.01254 0.00000 0.06762 0.06729 4.41815 R14 4.59418 -0.00737 0.00000 -0.01306 -0.01317 4.58101 R15 4.62222 0.01073 0.00000 0.04856 0.04874 4.67096 R16 4.64126 -0.00743 0.00000 -0.01536 -0.01550 4.62576 R17 1.96588 0.02244 0.00000 0.01812 0.01819 1.98407 R18 1.93077 0.04309 0.00000 0.03408 0.03409 1.96486 R19 4.73507 0.01698 0.00000 0.06292 0.06312 4.79819 R20 4.15739 -0.02024 0.00000 0.00000 0.00000 4.15739 R21 4.44659 -0.00028 0.00000 0.01085 0.01074 4.45733 R22 4.35919 0.01103 0.00000 0.06135 0.06113 4.42033 R23 4.32700 0.01184 0.00000 0.06426 0.06405 4.39105 R24 4.33099 0.01292 0.00000 0.06915 0.06885 4.39984 R25 4.64089 0.00962 0.00000 0.04234 0.04251 4.68340 R26 4.49502 -0.00080 0.00000 0.00757 0.00746 4.50248 R27 2.03273 0.00134 0.00000 0.00127 0.00127 2.03400 R28 2.49906 0.04446 0.00000 0.02700 0.02688 2.52594 R29 2.51807 0.03767 0.00000 0.02296 0.02284 2.54091 R30 1.93537 0.04023 0.00000 0.03199 0.03201 1.96737 R31 1.96394 0.02356 0.00000 0.01898 0.01905 1.98299 R32 1.98187 0.01451 0.00000 0.01154 0.01165 1.99352 R33 1.93639 0.04233 0.00000 0.03310 0.03312 1.96951 A1 2.06522 0.00160 0.00000 0.00209 0.00217 2.06739 A2 2.06495 0.00247 0.00000 0.00356 0.00364 2.06859 A3 2.15132 -0.00377 0.00000 -0.00436 -0.00477 2.14655 A4 2.08349 0.00287 0.00000 0.00550 0.00494 2.08843 A5 2.10606 0.00421 0.00000 0.00748 0.00717 2.11323 A6 2.06675 -0.00246 0.00000 -0.00129 -0.00169 2.06506 A7 2.10290 0.00628 0.00000 0.01189 0.01145 2.11435 A8 2.07966 0.00323 0.00000 0.00714 0.00648 2.08615 A9 2.06100 -0.00370 0.00000 -0.00338 -0.00388 2.05712 A10 2.06235 0.00333 0.00000 0.00468 0.00473 2.06708 A11 2.06277 0.00232 0.00000 0.00296 0.00301 2.06578 A12 2.15637 -0.00535 0.00000 -0.00633 -0.00668 2.14969 A13 2.07699 0.00309 0.00000 0.00709 0.00642 2.08341 A14 2.10736 0.00605 0.00000 0.01158 0.01113 2.11849 A15 2.05918 -0.00330 0.00000 -0.00288 -0.00338 2.05580 A16 2.10889 0.00435 0.00000 0.00785 0.00755 2.11644 A17 2.08302 0.00235 0.00000 0.00473 0.00415 2.08717 A18 2.06431 -0.00205 0.00000 -0.00085 -0.00124 2.06307 D1 -3.01257 -0.01061 0.00000 -0.02665 -0.02678 -3.03935 D2 -0.12187 0.01017 0.00000 0.02671 0.02686 -0.09501 D3 0.19274 -0.01630 0.00000 -0.05099 -0.05088 0.14186 D4 3.08344 0.00449 0.00000 0.00238 0.00277 3.08621 D5 0.15614 -0.01088 0.00000 -0.02948 -0.02959 0.12655 D6 2.99340 0.01018 0.00000 0.02844 0.02857 3.02197 D7 -3.04916 -0.00522 0.00000 -0.00520 -0.00553 -3.05469 D8 -0.21190 0.01583 0.00000 0.05272 0.05263 -0.15927 D9 2.99336 0.01015 0.00000 0.02838 0.02852 3.02188 D10 0.15652 -0.01111 0.00000 -0.03018 -0.03028 0.12625 D11 -0.21198 0.01611 0.00000 0.05317 0.05305 -0.15893 D12 -3.04881 -0.00515 0.00000 -0.00540 -0.00574 -3.05456 D13 -0.12211 0.01030 0.00000 0.02711 0.02726 -0.09485 D14 -3.01206 -0.01068 0.00000 -0.02652 -0.02663 -3.03869 D15 3.08324 0.00430 0.00000 0.00226 0.00268 3.08592 D16 0.19330 -0.01668 0.00000 -0.05137 -0.05121 0.14209 Item Value Threshold Converged? Maximum Force 0.041677 0.000450 NO RMS Force 0.017283 0.000300 NO Maximum Displacement 0.091454 0.001800 NO RMS Displacement 0.030625 0.001200 NO Predicted change in Energy=-2.917249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181929 -0.750211 1.464599 2 1 0 0.303823 -1.818003 1.408243 3 6 0 -1.063811 -0.251625 1.566426 4 1 0 -1.210984 0.778027 1.530065 5 6 0 1.276774 0.017893 1.474598 6 1 0 2.229827 -0.393023 1.315915 7 1 0 -1.909144 -0.880709 1.505464 8 1 0 1.178078 1.051543 1.420518 9 6 0 -0.066826 0.449553 -0.636185 10 1 0 -0.240480 1.511338 -0.604896 11 6 0 1.193529 0.013072 -0.723815 12 1 0 1.387144 -1.006963 -0.646969 13 6 0 -1.131084 -0.372175 -0.629242 14 1 0 -2.110329 0.001281 -0.508907 15 1 0 2.006533 0.672323 -0.649250 16 1 0 -0.985472 -1.402223 -0.565841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076204 0.000000 3 C 1.345668 2.085422 0.000000 4 H 2.068816 3.008131 1.040752 0.000000 5 C 1.337449 2.078834 2.357840 2.601887 0.000000 6 H 2.084125 2.397620 3.306176 3.640933 1.049925 7 H 2.095539 2.405243 1.055486 1.799844 3.310364 8 H 2.059266 2.999795 2.597230 2.407162 1.039759 9 C 2.431996 3.075529 2.517365 2.471767 2.539094 10 H 3.094485 3.928550 2.915571 2.457169 2.976027 11 C 2.528852 2.947895 3.226585 3.383313 2.199994 12 H 2.444828 2.460745 3.387747 3.830918 2.358719 13 C 2.500216 2.881097 2.200004 2.447847 3.221191 14 H 3.116714 3.579579 2.337984 2.359991 3.925179 15 H 3.133870 3.651606 3.897424 3.887544 2.339136 16 H 2.431179 2.394194 2.424165 3.032683 3.361231 6 7 8 9 10 6 H 0.000000 7 H 4.171911 0.000000 8 H 1.789941 3.643042 0.000000 9 C 3.129735 3.122562 2.478347 0.000000 10 H 3.663130 3.599993 2.515158 1.076346 0.000000 11 C 2.323644 3.923660 2.382609 1.336671 2.077336 12 H 2.222600 3.938835 2.925006 2.058053 2.998795 13 C 3.883270 2.328294 3.400105 1.344593 2.083600 14 H 4.724659 2.208183 3.954662 2.095961 2.405373 15 H 2.246485 4.731514 2.261434 2.085333 2.398954 16 H 3.859746 2.327112 3.827210 2.068317 3.007553 11 12 13 14 15 11 C 0.000000 12 H 1.041088 0.000000 13 C 2.358216 2.597064 0.000000 14 H 3.310861 3.642517 1.054927 0.000000 15 H 1.049355 1.789875 3.306965 4.173553 0.000000 16 H 2.603087 2.406682 1.042219 1.799546 3.641812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052304 -1.146555 -0.387221 2 1 0 -0.083764 -1.306984 -1.450936 3 6 0 -1.215942 -1.022131 0.277074 4 1 0 -1.207910 -0.775805 1.288224 5 6 0 1.139015 -1.123923 0.220247 6 1 0 2.031114 -1.145846 -0.332943 7 1 0 -2.136962 -0.994468 -0.237714 8 1 0 1.196796 -0.864564 1.225480 9 6 0 0.037918 1.158124 0.384088 10 1 0 0.019361 1.347251 1.443526 11 6 0 1.223961 1.030119 -0.218909 12 1 0 1.260052 0.741280 -1.218476 13 6 0 -1.132358 1.105594 -0.275932 14 1 0 -2.052838 1.160556 0.236482 15 1 0 2.116463 0.998257 0.332063 16 1 0 -1.144050 0.832956 -1.281790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7009738 4.3832937 2.6894369 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 239.1754818410 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) = -231.524490481 A.U. after 14 cycles Convg = 0.6141D-08 -V/T = 1.9971 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 0.006886652 -0.044547107 0.101936858 2 1 -0.000223221 -0.000358445 -0.000207380 3 6 -0.009695619 -0.021731364 -0.038819868 4 1 -0.008279138 0.025414567 0.017087280 5 6 0.009794336 -0.010892649 -0.035069518 6 1 0.019655267 -0.005413781 0.015790313 7 1 -0.012396330 -0.006578054 0.017792733 8 1 0.003561678 0.028085793 0.019639289 9 6 -0.013611019 0.044956630 -0.100206271 10 1 -0.000323400 0.000354319 0.000330974 11 6 0.009481897 0.011776517 0.034263098 12 1 0.009768818 -0.025373890 -0.020983918 13 6 -0.012830882 0.016683617 0.039101845 14 1 -0.015286212 0.002858981 -0.016455696 15 1 0.016267275 0.010673035 -0.016758678 16 1 -0.002770103 -0.025908170 -0.017441060 ------------------------------------------------------------------- Cartesian Forces: Max 0.101936858 RMS 0.028236428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031136668 RMS 0.012774788 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.89D-02 DEPred=-2.92D-02 R= 9.90D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9993D-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 0.591 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05823975 RMS(Int)= 0.00627151 Iteration 2 RMS(Cart)= 0.00681407 RMS(Int)= 0.00157217 Iteration 3 RMS(Cart)= 0.00003453 RMS(Int)= 0.00157192 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00157192 Iteration 1 RMS(Cart)= 0.00003244 RMS(Int)= 0.00008270 Iteration 2 RMS(Cart)= 0.00002276 RMS(Int)= 0.00009096 Iteration 3 RMS(Cart)= 0.00001598 RMS(Int)= 0.00010482 Iteration 4 RMS(Cart)= 0.00001122 RMS(Int)= 0.00011717 Iteration 5 RMS(Cart)= 0.00000787 RMS(Int)= 0.00012673 Iteration 6 RMS(Cart)= 0.00000553 RMS(Int)= 0.00013379 Iteration 7 RMS(Cart)= 0.00000388 RMS(Int)= 0.00013888 Iteration 8 RMS(Cart)= 0.00000272 RMS(Int)= 0.00014251 Iteration 9 RMS(Cart)= 0.00000191 RMS(Int)= 0.00014508 Iteration 10 RMS(Cart)= 0.00000134 RMS(Int)= 0.00014690 Iteration 11 RMS(Cart)= 0.00000094 RMS(Int)= 0.00014818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03373 0.00034 0.00199 0.00000 0.00199 2.03572 R2 2.54294 0.02251 0.04373 0.00000 0.04291 2.58585 R3 2.52741 0.02684 0.05221 0.00000 0.05136 2.57877 R4 4.59581 0.03114 0.27057 0.00000 0.27042 4.86623 R5 4.77884 0.01292 0.12815 0.00000 0.12883 4.90767 R6 4.62005 0.00964 0.09159 0.00000 0.09274 4.71280 R7 4.72472 0.01433 0.15169 0.00000 0.15215 4.87688 R8 4.59426 0.01069 0.10615 0.00000 0.10742 4.70168 R9 1.96674 0.02701 0.07105 0.00000 0.07135 2.03808 R10 1.99458 0.00902 0.02176 0.00000 0.02258 2.01716 R11 4.75713 0.01359 0.14602 0.00000 0.14684 4.90397 R12 4.15740 -0.01632 0.00003 0.00000 0.00000 4.15741 R13 4.41815 0.01063 0.13458 0.00000 0.13243 4.55058 R14 4.58101 -0.00620 -0.02634 0.00000 -0.02727 4.55374 R15 4.67096 0.00948 0.09749 0.00000 0.09868 4.76964 R16 4.62576 -0.00655 -0.03099 0.00000 -0.03210 4.59366 R17 1.98407 0.01399 0.03638 0.00000 0.03695 2.02102 R18 1.96486 0.02574 0.06819 0.00000 0.06834 2.03320 R19 4.79819 0.01269 0.12624 0.00000 0.12738 4.92557 R20 4.15739 -0.01559 0.00000 0.00000 0.00000 4.15739 R21 4.45733 -0.00063 0.02148 0.00000 0.02072 4.47806 R22 4.42033 0.00979 0.12227 0.00000 0.12084 4.54117 R23 4.39105 0.01052 0.12809 0.00000 0.12665 4.51770 R24 4.39984 0.01101 0.13769 0.00000 0.13566 4.53550 R25 4.68340 0.00868 0.08501 0.00000 0.08608 4.76948 R26 4.50248 -0.00125 0.01491 0.00000 0.01415 4.51663 R27 2.03400 0.00041 0.00254 0.00000 0.00254 2.03654 R28 2.52594 0.02772 0.05376 0.00000 0.05295 2.57889 R29 2.54091 0.02360 0.04568 0.00000 0.04496 2.58588 R30 1.96737 0.02410 0.06401 0.00000 0.06416 2.03153 R31 1.98299 0.01466 0.03811 0.00000 0.03868 2.02168 R32 1.99352 0.00958 0.02331 0.00000 0.02419 2.01771 R33 1.96951 0.02519 0.06623 0.00000 0.06645 2.03596 A1 2.06739 0.00139 0.00433 0.00000 0.00472 2.07210 A2 2.06859 0.00193 0.00729 0.00000 0.00767 2.07626 A3 2.14655 -0.00311 -0.00954 0.00000 -0.01175 2.13480 A4 2.08843 0.00172 0.00987 0.00000 0.00652 2.09495 A5 2.11323 0.00374 0.01434 0.00000 0.01229 2.12552 A6 2.06506 -0.00200 -0.00339 0.00000 -0.00559 2.05947 A7 2.11435 0.00464 0.02290 0.00000 0.02019 2.13454 A8 2.08615 0.00215 0.01297 0.00000 0.00912 2.09527 A9 2.05712 -0.00241 -0.00775 0.00000 -0.01055 2.04657 A10 2.06708 0.00253 0.00946 0.00000 0.00965 2.07672 A11 2.06578 0.00195 0.00601 0.00000 0.00620 2.07198 A12 2.14969 -0.00427 -0.01337 0.00000 -0.01524 2.13445 A13 2.08341 0.00213 0.01283 0.00000 0.00889 2.09229 A14 2.11849 0.00435 0.02227 0.00000 0.01951 2.13801 A15 2.05580 -0.00210 -0.00677 0.00000 -0.00957 2.04623 A16 2.11644 0.00370 0.01509 0.00000 0.01302 2.12945 A17 2.08717 0.00142 0.00830 0.00000 0.00489 2.09206 A18 2.06307 -0.00165 -0.00248 0.00000 -0.00464 2.05843 D1 -3.03935 -0.01028 -0.05357 0.00000 -0.05439 -3.09375 D2 -0.09501 0.01000 0.05372 0.00000 0.05464 -0.04037 D3 0.14186 -0.01637 -0.10175 0.00000 -0.10106 0.04080 D4 3.08621 0.00390 0.00554 0.00000 0.00797 3.09418 D5 0.12655 -0.01047 -0.05917 0.00000 -0.05975 0.06680 D6 3.02197 0.00989 0.05714 0.00000 0.05781 3.07978 D7 -3.05469 -0.00439 -0.01106 0.00000 -0.01304 -3.06773 D8 -0.15927 0.01597 0.10526 0.00000 0.10452 -0.05475 D9 3.02188 0.00989 0.05704 0.00000 0.05772 3.07959 D10 0.12625 -0.01060 -0.06056 0.00000 -0.06103 0.06521 D11 -0.15893 0.01608 0.10611 0.00000 0.10522 -0.05370 D12 -3.05456 -0.00440 -0.01148 0.00000 -0.01353 -3.06808 D13 -0.09485 0.01006 0.05452 0.00000 0.05543 -0.03942 D14 -3.03869 -0.01030 -0.05326 0.00000 -0.05397 -3.09266 D15 3.08592 0.00386 0.00537 0.00000 0.00797 3.09389 D16 0.14209 -0.01651 -0.10242 0.00000 -0.10143 0.04066 Item Value Threshold Converged? Maximum Force 0.034823 0.000450 NO RMS Force 0.011894 0.000300 NO Maximum Displacement 0.181538 0.001800 NO RMS Displacement 0.059875 0.001200 NO Predicted change in Energy=-3.643176D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193415 -0.801711 1.516975 2 1 0 0.327201 -1.870553 1.504309 3 6 0 -1.078128 -0.298691 1.567944 4 1 0 -1.238522 0.767370 1.536891 5 6 0 1.294922 0.002654 1.473609 6 1 0 2.284513 -0.388711 1.367182 7 1 0 -1.935214 -0.934877 1.558640 8 1 0 1.180110 1.071456 1.427854 9 6 0 -0.074543 0.502836 -0.686996 10 1 0 -0.240114 1.567703 -0.694699 11 6 0 1.205934 0.032342 -0.724386 12 1 0 1.390175 -1.024812 -0.659618 13 6 0 -1.158325 -0.330646 -0.630366 14 1 0 -2.156106 0.042525 -0.558157 15 1 0 2.057152 0.680008 -0.702397 16 1 0 -1.012961 -1.396795 -0.576060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077257 0.000000 3 C 1.368374 2.109443 0.000000 4 H 2.124348 3.067766 1.078507 0.000000 5 C 1.364625 2.108633 2.393967 2.647100 0.000000 6 H 2.136750 2.458807 3.369832 3.711752 1.069478 7 H 2.133197 2.448869 1.067433 1.839428 3.364517 8 H 2.119024 3.064102 2.645103 2.440110 1.075925 9 C 2.575098 3.255179 2.595069 2.523985 2.606498 10 H 3.270102 4.120569 3.050450 2.572420 3.083387 11 C 2.597025 3.059454 3.252891 3.410133 2.199996 12 H 2.493906 2.554950 3.403205 3.866085 2.369686 13 C 2.580732 3.022406 2.200004 2.430858 3.249034 14 H 3.246407 3.752392 2.408063 2.399288 4.004905 15 H 3.254937 3.790468 3.992779 3.985412 2.403082 16 H 2.488024 2.519606 2.409737 3.032993 3.389089 6 7 8 9 10 6 H 0.000000 7 H 4.259231 0.000000 8 H 1.831796 3.707792 0.000000 9 C 3.252638 3.251460 2.523901 0.000000 10 H 3.801664 3.770120 2.601640 1.077690 0.000000 11 C 2.390665 4.001815 2.390097 1.364692 2.109329 12 H 2.304861 3.998371 2.965806 2.116567 3.062713 13 C 3.980792 2.400083 3.416202 1.368387 2.109735 14 H 4.859218 2.341994 4.016625 2.135741 2.452721 15 H 2.340302 4.864065 2.336751 2.139101 2.462823 16 H 3.958000 2.370836 3.862318 2.121681 3.065879 11 12 13 14 15 11 C 0.000000 12 H 1.075041 0.000000 13 C 2.393809 2.641510 0.000000 14 H 3.366163 3.704810 1.067726 0.000000 15 H 1.069826 1.831147 3.371336 4.263653 0.000000 16 H 2.643469 2.433191 1.077382 1.838136 3.708728 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093968 -1.225578 -0.368994 2 1 0 -0.127654 -1.480155 -1.415196 3 6 0 -1.269611 -0.976092 0.285276 4 1 0 -1.257736 -0.676284 1.321206 5 6 0 1.117461 -1.155164 0.255254 6 1 0 2.039681 -1.285066 -0.270500 7 1 0 -2.209158 -0.991849 -0.221101 8 1 0 1.176111 -0.847099 1.284462 9 6 0 0.085323 1.235674 0.366686 10 1 0 0.089395 1.513479 1.407946 11 6 0 1.273327 0.979379 -0.254074 12 1 0 1.282593 0.645780 -1.276003 13 6 0 -1.114675 1.143215 -0.284419 14 1 0 -2.044056 1.302998 0.216340 15 1 0 2.207524 0.986429 0.267227 16 1 0 -1.143845 0.823164 -1.312752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601712 4.1760710 2.5748840 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 234.3558625518 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) = -231.562229115 A.U. after 14 cycles Convg = 0.3738D-08 -V/T = 2.0004 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 0.005119680 -0.011845870 0.077437789 2 1 -0.000058434 0.001185012 -0.000398513 3 6 0.000891410 -0.001158362 -0.039903276 4 1 -0.002111514 -0.005790617 0.017109707 5 6 -0.001780520 -0.000463996 -0.037635827 6 1 0.003010764 -0.000502187 0.014545683 7 1 -0.003375329 -0.000914452 0.014127844 8 1 0.004234215 -0.002745221 0.018962634 9 6 -0.004546367 0.012555147 -0.075582482 10 1 0.000393283 -0.001439836 0.000420383 11 6 0.000876650 0.001237183 0.037642352 12 1 0.002336268 0.002735818 -0.020372513 13 6 0.003185258 0.002715039 0.039566717 14 1 -0.004149455 -0.000192588 -0.013604800 15 1 0.001220314 0.000957126 -0.014265424 16 1 -0.005246223 0.003667805 -0.018050273 ------------------------------------------------------------------- Cartesian Forces: Max 0.077437789 RMS 0.020628756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020331778 RMS 0.006774170 Search for a local minimum. Step number 3 out of a maximum of 77 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. Linear search step of 0.722 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.22279. Iteration 1 RMS(Cart)= 0.06828523 RMS(Int)= 0.01145316 Iteration 2 RMS(Cart)= 0.01304557 RMS(Int)= 0.00281107 Iteration 3 RMS(Cart)= 0.00012129 RMS(Int)= 0.00280938 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00280938 Iteration 1 RMS(Cart)= 0.00008017 RMS(Int)= 0.00020424 Iteration 2 RMS(Cart)= 0.00005599 RMS(Int)= 0.00022475 Iteration 3 RMS(Cart)= 0.00003910 RMS(Int)= 0.00025898 Iteration 4 RMS(Cart)= 0.00002731 RMS(Int)= 0.00028930 Iteration 5 RMS(Cart)= 0.00001907 RMS(Int)= 0.00031266 Iteration 6 RMS(Cart)= 0.00001332 RMS(Int)= 0.00032981 Iteration 7 RMS(Cart)= 0.00000931 RMS(Int)= 0.00034212 Iteration 8 RMS(Cart)= 0.00000650 RMS(Int)= 0.00035086 Iteration 9 RMS(Cart)= 0.00000454 RMS(Int)= 0.00035702 Iteration 10 RMS(Cart)= 0.00000317 RMS(Int)= 0.00036135 Iteration 11 RMS(Cart)= 0.00000222 RMS(Int)= 0.00036439 Iteration 12 RMS(Cart)= 0.00000155 RMS(Int)= 0.00036652 Iteration 13 RMS(Cart)= 0.00000108 RMS(Int)= 0.00036801 Iteration 14 RMS(Cart)= 0.00000076 RMS(Int)= 0.00036905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03572 -0.00118 0.00243 0.00000 0.00243 2.03816 R2 2.58585 -0.00077 0.05247 0.00000 0.05110 2.63695 R3 2.57877 -0.00066 0.06280 0.00000 0.06123 2.63999 R4 4.86623 0.02033 0.33067 0.00000 0.32990 5.19613 R5 4.90767 0.00511 0.15753 0.00000 0.15862 5.06628 R6 4.71280 0.00765 0.11341 0.00000 0.11570 4.82849 R7 4.87688 0.00584 0.18605 0.00000 0.18652 5.06339 R8 4.70168 0.00814 0.13136 0.00000 0.13388 4.83556 R9 2.03808 -0.00502 0.08724 0.00000 0.08797 2.12605 R10 2.01716 0.00001 0.02761 0.00000 0.02946 2.04662 R11 4.90397 0.00551 0.17955 0.00000 0.18065 5.08462 R12 4.15741 -0.00769 0.00000 0.00000 0.00000 4.15740 R13 4.55058 0.00741 0.16194 0.00000 0.15787 4.70845 R14 4.55374 -0.00394 -0.03334 0.00000 -0.03551 4.51823 R15 4.76964 0.00731 0.12066 0.00000 0.12303 4.89267 R16 4.59366 -0.00459 -0.03926 0.00000 -0.04175 4.55191 R17 2.02102 -0.00160 0.04518 0.00000 0.04651 2.06753 R18 2.03320 -0.00426 0.08357 0.00000 0.08395 2.11716 R19 4.92557 0.00509 0.15575 0.00000 0.15763 5.08320 R20 4.15739 -0.00672 0.00000 0.00000 0.00000 4.15739 R21 4.47806 -0.00101 0.02534 0.00000 0.02381 4.50187 R22 4.54117 0.00733 0.14776 0.00000 0.14494 4.68611 R23 4.51770 0.00791 0.15487 0.00000 0.15195 4.66965 R24 4.53550 0.00776 0.16589 0.00000 0.16190 4.69740 R25 4.76948 0.00701 0.10526 0.00000 0.10738 4.87686 R26 4.51663 -0.00170 0.01730 0.00000 0.01574 4.53237 R27 2.03654 -0.00149 0.00310 0.00000 0.00310 2.03964 R28 2.57889 -0.00050 0.06475 0.00000 0.06317 2.64207 R29 2.58588 -0.00056 0.05498 0.00000 0.05369 2.63957 R30 2.03153 -0.00403 0.07846 0.00000 0.07882 2.11036 R31 2.02168 -0.00171 0.04730 0.00000 0.04861 2.07028 R32 2.01771 -0.00013 0.02958 0.00000 0.03149 2.04920 R33 2.03596 -0.00468 0.08125 0.00000 0.08184 2.11780 A1 2.07210 0.00128 0.00577 0.00000 0.00630 2.07841 A2 2.07626 0.00106 0.00938 0.00000 0.00992 2.08618 A3 2.13480 -0.00238 -0.01437 0.00000 -0.01781 2.11699 A4 2.09495 -0.00006 0.00798 0.00000 0.00199 2.09694 A5 2.12552 0.00244 0.01503 0.00000 0.01074 2.13625 A6 2.05947 -0.00098 -0.00684 0.00000 -0.01043 2.04904 A7 2.13454 0.00166 0.02469 0.00000 0.01967 2.15421 A8 2.09527 0.00036 0.01115 0.00000 0.00449 2.09975 A9 2.04657 0.00001 -0.01290 0.00000 -0.01746 2.02911 A10 2.07672 0.00121 0.01180 0.00000 0.01201 2.08874 A11 2.07198 0.00152 0.00758 0.00000 0.00778 2.07977 A12 2.13445 -0.00277 -0.01863 0.00000 -0.02149 2.11296 A13 2.09229 0.00056 0.01086 0.00000 0.00402 2.09631 A14 2.13801 0.00129 0.02386 0.00000 0.01876 2.15677 A15 2.04623 0.00016 -0.01170 0.00000 -0.01628 2.02995 A16 2.12945 0.00210 0.01592 0.00000 0.01157 2.14103 A17 2.09206 0.00005 0.00598 0.00000 -0.00008 2.09198 A18 2.05843 -0.00075 -0.00568 0.00000 -0.00920 2.04922 D1 -3.09375 -0.00945 -0.06651 0.00000 -0.06802 3.12142 D2 -0.04037 0.00951 0.06681 0.00000 0.06835 0.02798 D3 0.04080 -0.01643 -0.12357 0.00000 -0.12224 -0.08144 D4 3.09418 0.00253 0.00975 0.00000 0.01413 3.10831 D5 0.06680 -0.00989 -0.07306 0.00000 -0.07394 -0.00714 D6 3.07978 0.00922 0.07069 0.00000 0.07157 -3.13183 D7 -3.06773 -0.00290 -0.01595 0.00000 -0.01947 -3.08721 D8 -0.05475 0.01622 0.12780 0.00000 0.12604 0.07129 D9 3.07959 0.00925 0.07058 0.00000 0.07142 -3.13217 D10 0.06521 -0.00989 -0.07463 0.00000 -0.07530 -0.01009 D11 -0.05370 0.01612 0.12867 0.00000 0.12662 0.07292 D12 -3.06808 -0.00302 -0.01654 0.00000 -0.02009 -3.08818 D13 -0.03942 0.00951 0.06778 0.00000 0.06922 0.02980 D14 -3.09266 -0.00940 -0.06600 0.00000 -0.06725 3.12327 D15 3.09389 0.00266 0.00975 0.00000 0.01432 3.10821 D16 0.04066 -0.01625 -0.12403 0.00000 -0.12216 -0.08150 Item Value Threshold Converged? Maximum Force 0.021887 0.000450 NO RMS Force 0.006471 0.000300 NO Maximum Displacement 0.220830 0.001800 NO RMS Displacement 0.071204 0.001200 NO Predicted change in Energy=-1.220343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207589 -0.862906 1.581356 2 1 0 0.354488 -1.930659 1.621167 3 6 0 -1.092888 -0.357197 1.567201 4 1 0 -1.266751 0.754134 1.545486 5 6 0 1.315569 -0.019037 1.472079 6 1 0 2.347127 -0.381150 1.429715 7 1 0 -1.964980 -0.997177 1.620325 8 1 0 1.178650 1.092426 1.439092 9 6 0 -0.083361 0.566239 -0.749651 10 1 0 -0.239800 1.632766 -0.804470 11 6 0 1.218885 0.058042 -0.724440 12 1 0 1.389125 -1.044632 -0.676880 13 6 0 -1.189184 -0.278580 -0.629287 14 1 0 -2.208827 0.090237 -0.615134 15 1 0 2.115353 0.686360 -0.766688 16 1 0 -1.041486 -1.388770 -0.589149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078546 0.000000 3 C 1.395415 2.138596 0.000000 4 H 2.188557 3.137237 1.125058 0.000000 5 C 1.397024 2.144808 2.433940 2.696583 0.000000 6 H 2.198341 2.531450 3.442844 3.789774 1.094090 7 H 2.177063 2.500264 1.083024 1.886853 3.426476 8 H 2.187812 3.138700 2.697722 2.470981 1.120351 9 C 2.749673 3.470877 2.690666 2.589087 2.689914 10 H 3.481480 4.351424 3.211313 2.710888 3.214078 11 C 2.680962 3.194367 3.281514 3.437367 2.199996 12 H 2.555129 2.671429 3.415970 3.902326 2.382285 13 C 2.679431 3.190114 2.200002 2.408765 3.279769 14 H 3.401781 3.956721 2.491606 2.448784 4.097531 15 H 3.398985 3.956170 4.102299 4.097484 2.479781 16 H 2.558869 2.669809 2.390947 3.033059 3.417680 6 7 8 9 10 6 H 0.000000 7 H 4.360055 0.000000 8 H 1.880653 3.779113 0.000000 9 C 3.399184 3.406105 2.580725 0.000000 10 H 3.967320 3.971458 2.708789 1.079332 0.000000 11 C 2.471073 4.092482 2.398425 1.398122 2.148004 12 H 2.407430 4.065640 3.014740 2.183671 3.136581 13 C 4.093348 2.485758 3.429940 1.396801 2.141323 14 H 5.016006 2.497840 4.086468 2.182264 2.508447 15 H 2.453055 5.018092 2.430590 2.202059 2.538476 16 H 4.071094 2.426512 3.898603 2.183078 3.133488 11 12 13 14 15 11 C 0.000000 12 H 1.116752 0.000000 13 C 2.433344 2.690127 0.000000 14 H 3.429605 3.773195 1.084388 0.000000 15 H 1.095547 1.879310 3.445280 4.367707 0.000000 16 H 2.687164 2.456420 1.120691 1.884363 3.781973 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 1.326860 0.033634 -0.344009 2 1 0 1.688721 0.039151 -1.360024 3 6 0 1.095746 -1.189269 0.287081 4 1 0 0.736831 -1.216067 1.353017 5 6 0 1.030518 1.243796 0.287944 6 1 0 1.151172 2.219653 -0.191825 7 1 0 1.290456 -2.138174 -0.197284 8 1 0 0.662740 1.253794 1.346162 9 6 0 -1.334687 -0.036209 0.343007 10 1 0 -1.710995 -0.051138 1.354504 11 6 0 -1.092199 1.187972 -0.287330 12 1 0 -0.711388 1.211957 -1.336874 13 6 0 -1.027376 -1.244508 -0.286775 14 1 0 -1.176300 -2.207292 0.189425 15 1 0 -1.271811 2.159369 0.186328 16 1 0 -0.652593 -1.243751 -1.342940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4219303 3.9366164 2.4431989 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 228.9313783322 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) = -231.577134362 A.U. after 14 cycles Convg = 0.5195D-08 -V/T = 2.0039 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 0.001355231 0.020677336 0.048584087 2 1 0.000112236 0.003080460 -0.001183663 3 6 0.009751915 0.019469851 -0.034110263 4 1 0.004066162 -0.035927785 0.016844373 5 6 -0.010581657 0.011068342 -0.034251798 6 1 -0.015518891 0.003616561 0.011226447 7 1 0.007205694 0.005524415 0.008864819 8 1 0.005812400 -0.032674294 0.017647291 9 6 0.002808327 -0.020196901 -0.046646434 10 1 0.001241132 -0.003574841 0.001177475 11 6 -0.005039535 -0.010238507 0.034641905 12 1 -0.003900449 0.030728639 -0.018906103 13 6 0.017197145 -0.012507686 0.033044752 14 1 0.008882075 -0.003476861 -0.009292263 15 1 -0.015686387 -0.008342160 -0.009574429 16 1 -0.007705401 0.032773431 -0.018066196 ------------------------------------------------------------------- Cartesian Forces: Max 0.048584087 RMS 0.019490467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036366658 RMS 0.012334933 Search for a local minimum. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.02181 0.02373 0.02468 0.02547 0.02613 Eigenvalues --- 0.02830 0.02845 0.02862 0.02891 0.03037 Eigenvalues --- 0.03055 0.03096 0.03145 0.03491 0.09428 Eigenvalues --- 0.12316 0.13268 0.14013 0.14938 0.15887 Eigenvalues --- 0.15916 0.15944 0.15980 0.15985 0.16051 Eigenvalues --- 0.16356 0.36357 0.36522 0.36775 0.37023 Eigenvalues --- 0.37685 0.38403 0.39891 0.41143 0.41738 Eigenvalues --- 0.42118 0.49867 0.51977 0.53095 0.56626 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.64375313D-02 EMin= 2.18052292D-02 Quartic linear search produced a step of -0.00749. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.05273953 RMS(Int)= 0.00183088 Iteration 2 RMS(Cart)= 0.00140581 RMS(Int)= 0.00132708 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00132708 Iteration 1 RMS(Cart)= 0.00006793 RMS(Int)= 0.00017504 Iteration 2 RMS(Cart)= 0.00004800 RMS(Int)= 0.00019233 Iteration 3 RMS(Cart)= 0.00003392 RMS(Int)= 0.00022167 Iteration 4 RMS(Cart)= 0.00002397 RMS(Int)= 0.00024809 Iteration 5 RMS(Cart)= 0.00001694 RMS(Int)= 0.00026875 Iteration 6 RMS(Cart)= 0.00001197 RMS(Int)= 0.00028413 Iteration 7 RMS(Cart)= 0.00000846 RMS(Int)= 0.00029531 Iteration 8 RMS(Cart)= 0.00000598 RMS(Int)= 0.00030336 Iteration 9 RMS(Cart)= 0.00000422 RMS(Int)= 0.00030911 Iteration 10 RMS(Cart)= 0.00000298 RMS(Int)= 0.00031321 Iteration 11 RMS(Cart)= 0.00000211 RMS(Int)= 0.00031612 Iteration 12 RMS(Cart)= 0.00000149 RMS(Int)= 0.00031818 Iteration 13 RMS(Cart)= 0.00000105 RMS(Int)= 0.00031964 Iteration 14 RMS(Cart)= 0.00000074 RMS(Int)= 0.00032068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03816 -0.00308 -0.00002 -0.00628 -0.00630 2.03186 R2 2.63695 -0.02326 -0.00038 -0.04237 -0.04237 2.59459 R3 2.63999 -0.02644 -0.00046 -0.04623 -0.04625 2.59374 R4 5.19613 0.00868 -0.00247 0.13022 0.12653 5.32266 R5 5.06628 -0.00250 -0.00119 0.05238 0.05084 5.11713 R6 4.82849 0.00571 -0.00087 0.11371 0.11288 4.94137 R7 5.06339 -0.00262 -0.00140 0.05433 0.05258 5.11598 R8 4.83556 0.00566 -0.00100 0.11298 0.11208 4.94764 R9 2.12605 -0.03637 -0.00066 -0.07533 -0.07563 2.05042 R10 2.04662 -0.01071 -0.00022 -0.02398 -0.02375 2.02287 R11 5.08462 -0.00274 -0.00135 0.05186 0.05011 5.13473 R12 4.15740 0.00210 0.00000 0.00000 0.00000 4.15740 R13 4.70845 0.00416 -0.00118 0.08460 0.08258 4.79103 R14 4.51823 -0.00109 0.00027 0.03546 0.03482 4.55305 R15 4.89267 0.00510 -0.00092 0.10564 0.10483 4.99749 R16 4.55191 -0.00174 0.00031 0.03037 0.02981 4.58172 R17 2.06753 -0.01842 -0.00035 -0.03923 -0.03923 2.02830 R18 2.11716 -0.03364 -0.00063 -0.06992 -0.07019 2.04697 R19 5.08320 -0.00255 -0.00118 0.05071 0.04915 5.13235 R20 4.15739 0.00318 0.00000 0.00000 0.00000 4.15740 R21 4.50187 -0.00098 -0.00018 0.04048 0.03942 4.54128 R22 4.68611 0.00434 -0.00109 0.08808 0.08631 4.77242 R23 4.66965 0.00473 -0.00114 0.09171 0.08987 4.75952 R24 4.69740 0.00446 -0.00121 0.08692 0.08480 4.78220 R25 4.87686 0.00535 -0.00080 0.10801 0.10718 4.98404 R26 4.53237 -0.00156 -0.00012 0.03546 0.03450 4.56686 R27 2.03964 -0.00377 -0.00002 -0.00775 -0.00777 2.03187 R28 2.64207 -0.02699 -0.00047 -0.04725 -0.04732 2.59475 R29 2.63957 -0.02401 -0.00040 -0.04374 -0.04380 2.59577 R30 2.11036 -0.03195 -0.00059 -0.06647 -0.06671 2.04365 R31 2.07028 -0.01925 -0.00036 -0.04094 -0.04096 2.02932 R32 2.04920 -0.01161 -0.00024 -0.02589 -0.02570 2.02350 R33 2.11780 -0.03431 -0.00061 -0.07109 -0.07134 2.04646 A1 2.07841 0.00162 -0.00005 0.00304 0.00283 2.08124 A2 2.08618 0.00043 -0.00007 -0.00180 -0.00202 2.08416 A3 2.11699 -0.00247 0.00013 -0.00406 -0.00484 2.11214 A4 2.09694 -0.00144 -0.00001 -0.01083 -0.01382 2.08312 A5 2.13625 0.00057 -0.00008 0.00428 0.00119 2.13744 A6 2.04904 0.00021 0.00008 0.00078 -0.00193 2.04711 A7 2.15421 -0.00162 -0.00015 -0.00503 -0.00849 2.14572 A8 2.09975 -0.00131 -0.00003 -0.00956 -0.01283 2.08692 A9 2.02911 0.00269 0.00013 0.01250 0.00949 2.03859 A10 2.08874 0.00016 -0.00009 -0.00250 -0.00267 2.08606 A11 2.07977 0.00154 -0.00006 0.00324 0.00309 2.08285 A12 2.11296 -0.00214 0.00016 -0.00361 -0.00447 2.10850 A13 2.09631 -0.00092 -0.00003 -0.00843 -0.01172 2.08460 A14 2.15677 -0.00203 -0.00014 -0.00643 -0.00986 2.14691 A15 2.02995 0.00266 0.00012 0.01244 0.00945 2.03940 A16 2.14103 -0.00010 -0.00009 0.00177 -0.00133 2.13970 A17 2.09198 -0.00088 0.00000 -0.00879 -0.01177 2.08021 A18 2.04922 0.00032 0.00007 0.00126 -0.00145 2.04777 D1 3.12142 -0.00806 0.00051 -0.06876 -0.06858 3.05284 D2 0.02798 0.00872 -0.00051 0.07680 0.07679 0.10477 D3 -0.08144 -0.01620 0.00092 -0.12234 -0.12190 -0.20333 D4 3.10831 0.00058 -0.00011 0.02322 0.02348 3.13178 D5 -0.00714 -0.00950 0.00055 -0.08352 -0.08326 -0.09040 D6 -3.13183 0.00823 -0.00054 0.07081 0.07076 -3.06107 D7 -3.08721 -0.00136 0.00015 -0.02987 -0.03002 -3.11723 D8 0.07129 0.01636 -0.00094 0.12446 0.12400 0.19529 D9 -3.13217 0.00829 -0.00053 0.07111 0.07103 -3.06114 D10 -0.01009 -0.00942 0.00056 -0.08285 -0.08258 -0.09267 D11 0.07292 0.01621 -0.00095 0.12400 0.12354 0.19646 D12 -3.08818 -0.00150 0.00015 -0.02996 -0.03008 -3.11825 D13 0.02980 0.00872 -0.00052 0.07680 0.07677 0.10657 D14 3.12327 -0.00801 0.00050 -0.06874 -0.06857 3.05471 D15 3.10821 0.00079 -0.00011 0.02397 0.02415 3.13236 D16 -0.08150 -0.01594 0.00091 -0.12157 -0.12118 -0.20268 Item Value Threshold Converged? Maximum Force 0.035968 0.000450 NO RMS Force 0.012493 0.000300 NO Maximum Displacement 0.118485 0.001800 NO RMS Displacement 0.053502 0.001200 NO Predicted change in Energy=-2.280500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210538 -0.857952 1.623818 2 1 0 0.360492 -1.920963 1.683866 3 6 0 -1.068909 -0.363222 1.565736 4 1 0 -1.225686 0.710175 1.588939 5 6 0 1.295926 -0.031581 1.472370 6 1 0 2.308090 -0.388277 1.490503 7 1 0 -1.931839 -0.987687 1.671929 8 1 0 1.156219 1.042481 1.486913 9 6 0 -0.082693 0.561554 -0.791223 10 1 0 -0.235989 1.623203 -0.865360 11 6 0 1.195910 0.065671 -0.723202 12 1 0 1.351722 -1.004495 -0.724314 13 6 0 -1.167522 -0.265461 -0.629878 14 1 0 -2.176168 0.091861 -0.669136 15 1 0 2.068893 0.683000 -0.823240 16 1 0 -1.019475 -1.338208 -0.636998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075214 0.000000 3 C 1.372995 2.117475 0.000000 4 H 2.126729 3.073737 1.085034 0.000000 5 C 1.372549 2.118851 2.389801 2.631030 0.000000 6 H 2.153623 2.485891 3.377930 3.701873 1.073330 7 H 2.146840 2.475061 1.070458 1.840726 3.372302 8 H 2.127134 3.074731 2.633136 2.407137 1.083207 9 C 2.816630 3.533464 2.717184 2.644559 2.715925 10 H 3.542813 4.406297 3.248056 2.799411 3.248085 11 C 2.707867 3.230884 3.248475 3.409620 2.199999 12 H 2.614862 2.760757 3.393378 3.864488 2.403143 13 C 2.707258 3.229385 2.200001 2.424541 3.246956 14 H 3.443276 4.002839 2.535305 2.526782 4.081264 15 H 3.437457 3.998104 4.080146 4.083332 2.525456 16 H 2.618181 2.762304 2.409373 3.032028 3.393787 6 7 8 9 10 6 H 0.000000 7 H 4.285931 0.000000 8 H 1.836815 3.700258 0.000000 9 C 3.438647 3.447695 2.637441 0.000000 10 H 4.008551 4.016277 2.794400 1.075218 0.000000 11 C 2.518631 4.077870 2.416679 1.373081 2.120484 12 H 2.489936 4.064976 3.019579 2.124743 3.073356 13 C 4.073202 2.530634 3.404598 1.373623 2.119023 14 H 5.000314 2.589538 4.081302 2.148989 2.479476 15 H 2.560909 5.002291 2.509783 2.155248 2.489626 16 H 4.062182 2.507272 3.861648 2.123781 3.071800 11 12 13 14 15 11 C 0.000000 12 H 1.081450 0.000000 13 C 2.388340 2.627104 0.000000 14 H 3.372613 3.694732 1.070788 0.000000 15 H 1.073872 1.836235 3.378068 4.288791 0.000000 16 H 2.624165 2.396156 1.082938 1.839584 3.695671 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 1.365800 0.006268 -0.330023 2 1 0 1.743666 0.006830 -1.336652 3 6 0 1.072465 -1.190466 0.275697 4 1 0 0.770481 -1.199208 1.317824 5 6 0 1.060287 1.199304 0.275965 6 1 0 1.255711 2.151745 -0.178681 7 1 0 1.292327 -2.134030 -0.179526 8 1 0 0.751102 1.207848 1.314073 9 6 0 -1.372673 -0.006585 0.328768 10 1 0 -1.763826 -0.010160 1.330307 11 6 0 -1.069583 1.188815 -0.274977 12 1 0 -0.747541 1.196288 -1.307337 13 6 0 -1.057492 -1.199495 -0.274945 14 1 0 -1.272989 -2.147643 0.173566 15 1 0 -1.280759 2.141141 0.174112 16 1 0 -0.740997 -1.199857 -1.310602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6068475 3.8468075 2.4375066 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 230.6462233051 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) = -231.601310230 A.U. after 13 cycles Convg = 0.2865D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002258527 -0.000098616 0.033973247 2 1 0.000176135 -0.000089546 -0.001300368 3 6 -0.002232352 0.010983306 -0.027246197 4 1 -0.001383043 -0.010967484 0.011370977 5 6 -0.000678137 0.009070482 -0.027281595 6 1 -0.001241899 -0.000266185 0.006599293 7 1 -0.000577249 -0.000266322 0.005823562 8 1 0.004401974 -0.008768420 0.011736607 9 6 -0.000596201 -0.000066986 -0.032526148 10 1 0.000283950 0.000057258 0.001267314 11 6 0.003709525 -0.006881999 0.026981223 12 1 0.001409852 0.008296953 -0.012726855 13 6 0.002792544 -0.009038674 0.027204343 14 1 -0.000761241 -0.000013872 -0.005654089 15 1 -0.002113352 -0.000425158 -0.006202366 16 1 -0.005449031 0.008475262 -0.012018946 ------------------------------------------------------------------- Cartesian Forces: Max 0.033973247 RMS 0.011774023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010675796 RMS 0.004198509 Search for a local minimum. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.42D-02 DEPred=-2.28D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 5.00D-01 DXNew= 8.4853D-01 1.5014D+00 Trust test= 1.06D+00 RLast= 5.00D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.01982 0.02371 0.02480 0.02559 0.02615 Eigenvalues --- 0.02862 0.02884 0.02889 0.02920 0.03048 Eigenvalues --- 0.03067 0.03120 0.03174 0.03490 0.10216 Eigenvalues --- 0.11989 0.13777 0.14661 0.14860 0.15660 Eigenvalues --- 0.15722 0.15735 0.15932 0.15939 0.16091 Eigenvalues --- 0.16454 0.34741 0.36522 0.36530 0.36613 Eigenvalues --- 0.36724 0.37988 0.38794 0.40980 0.41528 Eigenvalues --- 0.42066 0.51970 0.53287 0.53689 0.56705 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.75172090D-03 EMin= 1.98248796D-02 Quartic linear search produced a step of 0.59373. Iteration 1 RMS(Cart)= 0.05125615 RMS(Int)= 0.00479565 Iteration 2 RMS(Cart)= 0.00457031 RMS(Int)= 0.00306374 Iteration 3 RMS(Cart)= 0.00001240 RMS(Int)= 0.00306370 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00306370 Iteration 1 RMS(Cart)= 0.00010319 RMS(Int)= 0.00028095 Iteration 2 RMS(Cart)= 0.00007295 RMS(Int)= 0.00030868 Iteration 3 RMS(Cart)= 0.00005157 RMS(Int)= 0.00035578 Iteration 4 RMS(Cart)= 0.00003646 RMS(Int)= 0.00039820 Iteration 5 RMS(Cart)= 0.00002577 RMS(Int)= 0.00043139 Iteration 6 RMS(Cart)= 0.00001822 RMS(Int)= 0.00045610 Iteration 7 RMS(Cart)= 0.00001288 RMS(Int)= 0.00047409 Iteration 8 RMS(Cart)= 0.00000910 RMS(Int)= 0.00048704 Iteration 9 RMS(Cart)= 0.00000643 RMS(Int)= 0.00049629 Iteration 10 RMS(Cart)= 0.00000455 RMS(Int)= 0.00050288 Iteration 11 RMS(Cart)= 0.00000322 RMS(Int)= 0.00050757 Iteration 12 RMS(Cart)= 0.00000227 RMS(Int)= 0.00051089 Iteration 13 RMS(Cart)= 0.00000161 RMS(Int)= 0.00051325 Iteration 14 RMS(Cart)= 0.00000114 RMS(Int)= 0.00051491 Iteration 15 RMS(Cart)= 0.00000080 RMS(Int)= 0.00051609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03186 0.00004 -0.00374 0.00372 -0.00002 2.03184 R2 2.59459 0.00218 -0.02515 0.03043 0.00644 2.60102 R3 2.59374 0.00092 -0.02746 0.03114 0.00487 2.59861 R4 5.32266 0.00300 0.07513 0.07107 0.14433 5.46699 R5 5.11713 -0.00024 0.03019 0.05424 0.08338 5.20050 R6 4.94137 0.00639 0.06702 0.15728 0.22387 5.16524 R7 5.11598 -0.00029 0.03122 0.05031 0.08045 5.19643 R8 4.94764 0.00638 0.06655 0.15336 0.21956 5.16720 R9 2.05042 -0.01068 -0.04491 0.01253 -0.03176 2.01865 R10 2.02287 0.00062 -0.01410 0.01500 0.00131 2.02418 R11 5.13473 -0.00053 0.02975 0.04467 0.07338 5.20811 R12 4.15740 -0.00552 0.00000 0.00000 0.00000 4.15740 R13 4.79103 0.00107 0.04903 0.05167 0.10004 4.89107 R14 4.55305 -0.00081 0.02067 0.09482 0.11424 4.66730 R15 4.99749 0.00586 0.06224 0.14189 0.20371 5.20120 R16 4.58172 -0.00127 0.01770 0.08902 0.10558 4.68729 R17 2.02830 -0.00176 -0.02329 0.01731 -0.00573 2.02257 R18 2.04697 -0.00946 -0.04167 0.01328 -0.02781 2.01915 R19 5.13235 -0.00040 0.02918 0.05026 0.07847 5.21082 R20 4.15740 -0.00512 0.00000 0.00000 0.00000 4.15740 R21 4.54128 -0.00063 0.02340 0.08890 0.11115 4.65243 R22 4.77242 0.00142 0.05125 0.06341 0.11424 4.88666 R23 4.75952 0.00161 0.05336 0.06750 0.12039 4.87991 R24 4.78220 0.00115 0.05035 0.05350 0.10309 4.88529 R25 4.98404 0.00599 0.06363 0.14822 0.21127 5.19531 R26 4.56686 -0.00103 0.02048 0.08392 0.10337 4.67023 R27 2.03187 -0.00007 -0.00462 0.00415 -0.00047 2.03140 R28 2.59475 0.00073 -0.02809 0.03148 0.00452 2.59926 R29 2.59577 0.00189 -0.02600 0.03076 0.00585 2.60162 R30 2.04365 -0.00850 -0.03961 0.01376 -0.02525 2.01840 R31 2.02932 -0.00209 -0.02432 0.01743 -0.00667 2.02266 R32 2.02350 0.00038 -0.01526 0.01545 0.00056 2.02405 R33 2.04646 -0.00952 -0.04236 0.01310 -0.02863 2.01783 A1 2.08124 0.00023 0.00168 -0.00633 -0.00569 2.07555 A2 2.08416 -0.00021 -0.00120 -0.00722 -0.00941 2.07476 A3 2.11214 -0.00038 -0.00288 0.00811 0.00315 2.11530 A4 2.08312 -0.00034 -0.00821 0.00520 -0.00956 2.07356 A5 2.13744 -0.00105 0.00071 -0.01139 -0.01741 2.12003 A6 2.04711 -0.00034 -0.00114 -0.00995 -0.01796 2.02915 A7 2.14572 -0.00191 -0.00504 -0.01166 -0.02431 2.12141 A8 2.08692 -0.00055 -0.00762 0.00307 -0.01197 2.07495 A9 2.03859 0.00087 0.00563 -0.00659 -0.00887 2.02972 A10 2.08606 -0.00038 -0.00159 -0.00776 -0.01024 2.07583 A11 2.08285 0.00011 0.00183 -0.00705 -0.00616 2.07670 A12 2.10850 -0.00010 -0.00265 0.00936 0.00449 2.11299 A13 2.08460 -0.00037 -0.00696 0.00358 -0.01074 2.07386 A14 2.14691 -0.00205 -0.00585 -0.01178 -0.02504 2.12187 A15 2.03940 0.00082 0.00561 -0.00684 -0.00894 2.03047 A16 2.13970 -0.00129 -0.00079 -0.01152 -0.01892 2.12078 A17 2.08021 -0.00009 -0.00699 0.00563 -0.00789 2.07232 A18 2.04777 -0.00033 -0.00086 -0.01000 -0.01763 2.03014 D1 3.05284 -0.00481 -0.04072 -0.03443 -0.07488 2.97795 D2 0.10477 0.00587 0.04559 0.06625 0.11176 0.21653 D3 -0.20333 -0.00854 -0.07237 -0.08996 -0.16295 -0.36628 D4 3.13178 0.00214 0.01394 0.01072 0.02370 -3.12770 D5 -0.09040 -0.00623 -0.04943 -0.07228 -0.12116 -0.21156 D6 -3.06107 0.00499 0.04201 0.03594 0.07775 -2.98332 D7 -3.11723 -0.00252 -0.01783 -0.01671 -0.03337 3.13258 D8 0.19529 0.00869 0.07362 0.09150 0.16553 0.36082 D9 -3.06114 0.00495 0.04217 0.03496 0.07692 -2.98423 D10 -0.09267 -0.00614 -0.04903 -0.07077 -0.11927 -0.21194 D11 0.19646 0.00861 0.07335 0.09004 0.16383 0.36029 D12 -3.11825 -0.00248 -0.01786 -0.01569 -0.03236 3.13257 D13 0.10657 0.00581 0.04558 0.06516 0.11064 0.21721 D14 3.05471 -0.00474 -0.04071 -0.03392 -0.07437 2.98033 D15 3.13236 0.00213 0.01434 0.01013 0.02342 -3.12740 D16 -0.20268 -0.00842 -0.07195 -0.08895 -0.16159 -0.36428 Item Value Threshold Converged? Maximum Force 0.011708 0.000450 NO RMS Force 0.003898 0.000300 NO Maximum Displacement 0.143418 0.001800 NO RMS Displacement 0.052742 0.001200 NO Predicted change in Energy=-1.111913D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211620 -0.848547 1.674550 2 1 0 0.361427 -1.911534 1.735199 3 6 0 -1.071395 -0.362337 1.565227 4 1 0 -1.232794 0.689601 1.657330 5 6 0 1.301424 -0.034868 1.471505 6 1 0 2.301477 -0.405065 1.563054 7 1 0 -1.923268 -0.989178 1.734783 8 1 0 1.178684 1.023113 1.556826 9 6 0 -0.083354 0.551783 -0.839719 10 1 0 -0.236546 1.613451 -0.910098 11 6 0 1.200050 0.070829 -0.723615 12 1 0 1.364402 -0.981756 -0.800208 13 6 0 -1.170387 -0.266708 -0.630465 14 1 0 -2.172732 0.097033 -0.731520 15 1 0 2.050932 0.697829 -0.892458 16 1 0 -1.040034 -1.323547 -0.709667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075204 0.000000 3 C 1.376401 2.117045 0.000000 4 H 2.110101 3.051804 1.068226 0.000000 5 C 1.375127 2.115421 2.397142 2.642280 0.000000 6 H 2.139301 2.462291 3.373143 3.701115 1.070296 7 H 2.140363 2.463853 1.071152 1.816880 3.373227 8 H 2.110019 3.051537 2.642423 2.436505 1.068489 9 C 2.893006 3.591095 2.756013 2.752356 2.757449 10 H 3.597595 4.447548 3.275354 2.904771 3.279380 11 C 2.751988 3.267846 3.253596 3.459842 2.199999 12 H 2.733327 2.880752 3.451386 3.946942 2.461959 13 C 2.749831 3.263169 2.200002 2.480409 3.252979 14 H 3.516877 4.067063 2.588244 2.634620 4.115881 15 H 3.516230 4.070354 4.112553 4.157444 2.585909 16 H 2.734365 2.878748 2.469828 3.113294 3.449729 6 7 8 9 10 6 H 0.000000 7 H 4.268390 0.000000 8 H 1.816699 3.701769 0.000000 9 C 3.517996 3.519646 2.749240 0.000000 10 H 4.078290 4.076040 2.904666 1.074969 0.000000 11 C 2.582338 4.113690 2.471378 1.375471 2.116191 12 H 2.606854 4.151506 3.099935 2.109337 3.051264 13 C 4.109076 2.585186 3.459193 1.376719 2.117842 14 H 5.053288 2.706424 4.162468 2.141029 2.465813 15 H 2.703458 5.053974 2.620232 2.139927 2.463986 16 H 4.144221 2.620541 3.945442 2.109269 3.051512 11 12 13 14 15 11 C 0.000000 12 H 1.068089 0.000000 13 C 2.396159 2.639178 0.000000 14 H 3.372893 3.698624 1.071081 0.000000 15 H 1.070345 1.816821 3.372813 4.269215 0.000000 16 H 2.638647 2.430295 1.067789 1.817011 3.697762 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 1.408288 0.001315 -0.320862 2 1 0 1.776197 0.000267 -1.331161 3 6 0 1.070126 -1.197091 0.265610 4 1 0 0.850592 -1.214788 1.310884 5 6 0 1.067888 1.200045 0.260642 6 1 0 1.335067 2.135125 -0.186319 7 1 0 1.343998 -2.133245 -0.177081 8 1 0 0.843091 1.221698 1.304991 9 6 0 -1.412880 -0.002374 0.319822 10 1 0 -1.789983 -0.004493 1.326474 11 6 0 -1.069676 1.196888 -0.259750 12 1 0 -0.834898 1.216836 -1.301525 13 6 0 -1.064978 -1.199261 -0.264799 14 1 0 -1.339612 -2.137145 0.173568 15 1 0 -1.342987 2.132057 0.183418 16 1 0 -0.834072 -1.213452 -1.307226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6116831 3.7334347 2.3805097 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 229.3296674970 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) = -231.612736109 A.U. after 12 cycles Convg = 0.4204D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000897526 -0.002577023 0.013961797 2 1 -0.000057486 -0.000351813 -0.000300262 3 6 -0.000049154 -0.000120839 -0.017931675 4 1 -0.002982689 0.002306254 0.004379043 5 6 -0.001805304 0.000813469 -0.017279638 6 1 0.001763108 -0.000930122 0.001523575 7 1 -0.000844087 -0.000992322 0.001426629 8 1 0.002612116 0.002801494 0.004640173 9 6 -0.000844649 0.002169397 -0.013116527 10 1 -0.000149231 0.000426871 0.000277053 11 6 -0.000333439 -0.000652190 0.017351352 12 1 0.003102584 -0.002241254 -0.005311499 13 6 0.001358610 0.000738627 0.017938095 14 1 -0.001237074 0.000678523 -0.001307449 15 1 0.001312948 0.001300951 -0.001566401 16 1 -0.002743778 -0.003370024 -0.004684267 ------------------------------------------------------------------- Cartesian Forces: Max 0.017938095 RMS 0.006128930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005412579 RMS 0.002208832 Search for a local minimum. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.14D-02 DEPred=-1.11D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 7.21D-01 DXNew= 1.4270D+00 2.1621D+00 Trust test= 1.03D+00 RLast= 7.21D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01758 0.02376 0.02506 0.02583 0.02618 Eigenvalues --- 0.02914 0.02959 0.02993 0.03030 0.03079 Eigenvalues --- 0.03116 0.03225 0.03298 0.03402 0.10623 Eigenvalues --- 0.11425 0.14001 0.14748 0.15129 0.15311 Eigenvalues --- 0.15372 0.15474 0.15805 0.15811 0.16089 Eigenvalues --- 0.16612 0.36082 0.36187 0.36250 0.36522 Eigenvalues --- 0.37436 0.37538 0.38992 0.40458 0.40842 Eigenvalues --- 0.41970 0.52020 0.53111 0.54249 0.56941 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.59744279D-03 EMin= 1.75823543D-02 Quartic linear search produced a step of 0.44429. Iteration 1 RMS(Cart)= 0.03198001 RMS(Int)= 0.00173463 Iteration 2 RMS(Cart)= 0.00075224 RMS(Int)= 0.00157712 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00157712 Iteration 1 RMS(Cart)= 0.00004593 RMS(Int)= 0.00012727 Iteration 2 RMS(Cart)= 0.00003239 RMS(Int)= 0.00013988 Iteration 3 RMS(Cart)= 0.00002284 RMS(Int)= 0.00016121 Iteration 4 RMS(Cart)= 0.00001611 RMS(Int)= 0.00018037 Iteration 5 RMS(Cart)= 0.00001136 RMS(Int)= 0.00019532 Iteration 6 RMS(Cart)= 0.00000801 RMS(Int)= 0.00020642 Iteration 7 RMS(Cart)= 0.00000565 RMS(Int)= 0.00021448 Iteration 8 RMS(Cart)= 0.00000398 RMS(Int)= 0.00022027 Iteration 9 RMS(Cart)= 0.00000281 RMS(Int)= 0.00022440 Iteration 10 RMS(Cart)= 0.00000198 RMS(Int)= 0.00022733 Iteration 11 RMS(Cart)= 0.00000140 RMS(Int)= 0.00022941 Iteration 12 RMS(Cart)= 0.00000099 RMS(Int)= 0.00023088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03184 0.00032 -0.00001 0.00055 0.00055 2.03239 R2 2.60102 0.00334 0.00286 0.00521 0.00900 2.61002 R3 2.59861 0.00360 0.00216 0.00749 0.01056 2.60917 R4 5.46699 0.00046 0.06412 0.02831 0.09152 5.55851 R5 5.20050 -0.00083 0.03704 0.01789 0.05405 5.25455 R6 5.16524 0.00325 0.09946 0.05890 0.15794 5.32318 R7 5.19643 -0.00070 0.03574 0.02417 0.05895 5.25538 R8 5.16720 0.00335 0.09755 0.06188 0.15904 5.32624 R9 2.01865 0.00337 -0.01411 0.02132 0.00750 2.02616 R10 2.02418 0.00185 0.00058 0.00437 0.00480 2.02898 R11 5.20811 -0.00085 0.03260 0.02208 0.05378 5.26189 R12 4.15740 -0.00541 0.00000 0.00000 0.00000 4.15740 R13 4.89107 -0.00074 0.04445 -0.00938 0.03534 4.92641 R14 4.66730 -0.00160 0.05076 0.01162 0.06190 4.72920 R15 5.20120 0.00299 0.09050 0.05300 0.14305 5.34424 R16 4.68729 -0.00182 0.04691 0.00530 0.05182 4.73911 R17 2.02257 0.00237 -0.00255 0.00902 0.00629 2.02886 R18 2.01915 0.00287 -0.01236 0.01865 0.00657 2.02572 R19 5.21082 -0.00097 0.03486 0.01523 0.04930 5.26012 R20 4.15740 -0.00528 0.00000 0.00000 0.00000 4.15740 R21 4.65243 -0.00106 0.04938 0.02726 0.07620 4.72863 R22 4.88666 -0.00060 0.05075 -0.01282 0.03824 4.92490 R23 4.87991 -0.00051 0.05349 -0.01143 0.04238 4.92229 R24 4.88529 -0.00070 0.04580 -0.00778 0.03830 4.92359 R25 5.19531 0.00294 0.09386 0.05084 0.14419 5.33950 R26 4.67023 -0.00126 0.04592 0.02226 0.06785 4.73808 R27 2.03140 0.00042 -0.00021 0.00099 0.00078 2.03218 R28 2.59926 0.00347 0.00201 0.00744 0.01035 2.60962 R29 2.60162 0.00322 0.00260 0.00529 0.00882 2.61044 R30 2.01840 0.00297 -0.01122 0.01776 0.00685 2.02524 R31 2.02266 0.00238 -0.00296 0.00936 0.00623 2.02889 R32 2.02405 0.00191 0.00025 0.00481 0.00491 2.02896 R33 2.01783 0.00347 -0.01272 0.02022 0.00781 2.02564 A1 2.07555 -0.00038 -0.00253 -0.00625 -0.00960 2.06595 A2 2.07476 -0.00018 -0.00418 -0.00377 -0.00876 2.06600 A3 2.11530 0.00026 0.00140 0.00587 0.00555 2.12085 A4 2.07356 0.00122 -0.00425 0.01650 0.00918 2.08274 A5 2.12003 -0.00193 -0.00774 -0.01178 -0.02252 2.09751 A6 2.02915 -0.00061 -0.00798 -0.00514 -0.01660 2.01255 A7 2.12141 -0.00192 -0.01080 -0.00998 -0.02433 2.09707 A8 2.07495 0.00122 -0.00532 0.01675 0.00782 2.08277 A9 2.02972 -0.00060 -0.00394 -0.00809 -0.01615 2.01357 A10 2.07583 -0.00023 -0.00455 -0.00381 -0.00915 2.06667 A11 2.07670 -0.00043 -0.00273 -0.00647 -0.01001 2.06669 A12 2.11299 0.00037 0.00200 0.00604 0.00631 2.11930 A13 2.07386 0.00124 -0.00477 0.01657 0.00821 2.08207 A14 2.12187 -0.00190 -0.01112 -0.00969 -0.02427 2.09760 A15 2.03047 -0.00064 -0.00397 -0.00840 -0.01637 2.01410 A16 2.12078 -0.00192 -0.00841 -0.01136 -0.02274 2.09803 A17 2.07232 0.00125 -0.00350 0.01604 0.00942 2.08174 A18 2.03014 -0.00065 -0.00783 -0.00566 -0.01694 2.01320 D1 2.97795 -0.00191 -0.03327 -0.00276 -0.03565 2.94231 D2 0.21653 0.00221 0.04965 -0.00055 0.04867 0.26521 D3 -0.36628 -0.00359 -0.07239 -0.02686 -0.09969 -0.46597 D4 -3.12770 0.00053 0.01053 -0.02465 -0.01537 3.14012 D5 -0.21156 -0.00220 -0.05383 -0.00029 -0.05351 -0.26507 D6 -2.98332 0.00196 0.03454 0.00532 0.03940 -2.94392 D7 3.13258 -0.00050 -0.01483 0.02408 0.01062 -3.13998 D8 0.36082 0.00366 0.07354 0.02969 0.10354 0.46436 D9 -2.98423 0.00197 0.03417 0.00578 0.03951 -2.94472 D10 -0.21194 -0.00219 -0.05299 -0.00053 -0.05294 -0.26488 D11 0.36029 0.00368 0.07279 0.03059 0.10370 0.46398 D12 3.13257 -0.00048 -0.01438 0.02429 0.01125 -3.13936 D13 0.21721 0.00220 0.04916 -0.00017 0.04856 0.26577 D14 2.98033 -0.00194 -0.03304 -0.00420 -0.03688 2.94345 D15 -3.12740 0.00051 0.01041 -0.02469 -0.01554 3.14025 D16 -0.36428 -0.00363 -0.07179 -0.02872 -0.10097 -0.46525 Item Value Threshold Converged? Maximum Force 0.003882 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.080433 0.001800 NO RMS Displacement 0.032106 0.001200 NO Predicted change in Energy=-2.165180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.212729 -0.837993 1.709185 2 1 0 0.364587 -1.901162 1.766603 3 6 0 -1.077312 -0.366149 1.565055 4 1 0 -1.270641 0.681009 1.690320 5 6 0 1.307303 -0.030776 1.471100 6 1 0 2.300698 -0.420733 1.588466 7 1 0 -1.912983 -1.013110 1.754552 8 1 0 1.213293 1.030309 1.590961 9 6 0 -0.082116 0.541257 -0.872053 10 1 0 -0.233044 1.604158 -0.934596 11 6 0 1.206850 0.068201 -0.724376 12 1 0 1.397568 -0.979770 -0.842485 13 6 0 -1.177405 -0.265058 -0.630344 14 1 0 -2.171147 0.123419 -0.750116 15 1 0 2.043727 0.712999 -0.915625 16 1 0 -1.082597 -1.326506 -0.745924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075493 0.000000 3 C 1.381165 2.115646 0.000000 4 H 2.123231 3.057350 1.072197 0.000000 5 C 1.380715 2.115273 2.409915 2.683372 0.000000 6 H 2.132672 2.443753 3.378532 3.738805 1.073627 7 H 2.133396 2.444608 1.073692 1.812944 3.378693 8 H 2.122654 3.056906 2.682841 2.510341 1.071963 9 C 2.941438 3.623184 2.784474 2.828052 2.783536 10 H 3.626623 4.465524 3.292894 2.969680 3.291360 11 C 2.780591 3.285236 3.263059 3.513439 2.200001 12 H 2.816907 2.953532 3.506824 4.036413 2.502282 13 C 2.781029 3.286324 2.200003 2.507831 3.262626 14 H 3.557435 4.106427 2.606946 2.660366 4.130035 15 H 3.556368 4.104594 4.130280 4.216279 2.606142 16 H 2.818523 2.955903 2.502586 3.162398 3.507953 6 7 8 9 10 6 H 0.000000 7 H 4.258357 0.000000 8 H 1.813278 3.738439 0.000000 9 C 3.557721 3.559099 2.825543 0.000000 10 H 4.109243 4.111423 2.966417 1.075383 0.000000 11 C 2.604765 4.128883 2.507285 1.380950 2.115810 12 H 2.652865 4.207786 3.161651 2.122231 3.056807 13 C 4.128505 2.605452 3.511069 1.381386 2.116213 14 H 5.075674 2.762554 4.213968 2.133896 2.445990 15 H 2.760771 5.075909 2.659564 2.133213 2.445038 16 H 4.209096 2.653325 4.035681 2.122595 3.057144 11 12 13 14 15 11 C 0.000000 12 H 1.071713 0.000000 13 C 2.409269 2.680728 0.000000 14 H 3.378547 3.736480 1.073677 0.000000 15 H 1.073640 1.813378 3.378413 4.259127 0.000000 16 H 2.680903 2.506146 1.071923 1.813075 3.736614 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 -1.436434 -0.001326 -0.310157 2 1 0 -1.794951 -0.002128 -1.324134 3 6 0 -1.071239 1.204439 0.255865 4 1 0 -0.889102 1.255494 1.311244 5 6 0 -1.069181 -1.205474 0.256877 6 1 0 -1.363823 -2.130042 -0.202510 7 1 0 -1.367457 2.128313 -0.204055 8 1 0 -0.885540 -1.254844 1.311839 9 6 0 1.438958 0.000563 0.309663 10 1 0 1.802243 0.000287 1.321825 11 6 0 1.070111 -1.203834 -0.256379 12 1 0 0.881088 -1.251918 -1.310194 13 6 0 1.068532 1.205434 -0.255402 14 1 0 1.365100 2.130458 0.201940 15 1 0 1.367323 -2.128668 0.200840 16 1 0 0.880628 1.254228 -1.309598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5797190 3.6673722 2.3393018 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 227.9827998238 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) = -231.615033951 A.U. after 12 cycles Convg = 0.6514D-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 -0.000290762 0.000880848 0.001145091 2 1 0.000040873 -0.000203144 0.000510568 3 6 0.000129839 0.000268403 -0.011669121 4 1 -0.000876454 0.000207191 0.000771012 5 6 -0.000995000 -0.000073976 -0.011473277 6 1 0.000479751 0.000101591 -0.000607908 7 1 -0.000442332 -0.000094790 -0.000589977 8 1 0.000905540 0.000603850 0.000751192 9 6 -0.000072416 -0.001122844 -0.000649762 10 1 -0.000063938 0.000237610 -0.000521258 11 6 -0.000204843 0.000136026 0.011554728 12 1 0.001090902 -0.000451721 -0.001074310 13 6 0.001156058 0.000135442 0.011596992 14 1 -0.000407315 -0.000036325 0.000640819 15 1 0.000520178 0.000022441 0.000570438 16 1 -0.000970080 -0.000610602 -0.000955226 ------------------------------------------------------------------- Cartesian Forces: Max 0.011669121 RMS 0.003394444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003427400 RMS 0.001165235 Search for a local minimum. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.30D-03 DEPred=-2.17D-03 R= 1.06D+00 SS= 1.41D+00 RLast= 4.45D-01 DXNew= 2.4000D+00 1.3338D+00 Trust test= 1.06D+00 RLast= 4.45D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01594 0.02378 0.02518 0.02597 0.02617 Eigenvalues --- 0.02934 0.02987 0.03066 0.03108 0.03143 Eigenvalues --- 0.03237 0.03317 0.03379 0.03403 0.10550 Eigenvalues --- 0.11063 0.13946 0.14628 0.15106 0.15150 Eigenvalues --- 0.15291 0.15336 0.15687 0.15696 0.16063 Eigenvalues --- 0.16655 0.35965 0.36080 0.36184 0.36522 Eigenvalues --- 0.37136 0.37427 0.38781 0.40102 0.40388 Eigenvalues --- 0.41965 0.51524 0.53133 0.54523 0.57056 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.49927304D-04 EMin= 1.59350171D-02 Quartic linear search produced a step of 0.16152. Iteration 1 RMS(Cart)= 0.01045761 RMS(Int)= 0.00012208 Iteration 2 RMS(Cart)= 0.00007097 RMS(Int)= 0.00010459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010459 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00001823 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00002003 Iteration 3 RMS(Cart)= 0.00000328 RMS(Int)= 0.00002309 Iteration 4 RMS(Cart)= 0.00000231 RMS(Int)= 0.00002583 Iteration 5 RMS(Cart)= 0.00000163 RMS(Int)= 0.00002798 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00002956 Iteration 7 RMS(Cart)= 0.00000081 RMS(Int)= 0.00003072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03239 0.00023 0.00009 0.00060 0.00069 2.03308 R2 2.61002 0.00140 0.00145 -0.00024 0.00134 2.61136 R3 2.60917 0.00157 0.00171 0.00005 0.00188 2.61105 R4 5.55851 -0.00121 0.01478 -0.00632 0.00834 5.56685 R5 5.25455 -0.00131 0.00873 0.00171 0.01031 5.26487 R6 5.32318 0.00068 0.02551 0.01533 0.04078 5.36396 R7 5.25538 -0.00139 0.00952 0.00016 0.00955 5.26494 R8 5.32624 0.00063 0.02569 0.01398 0.03960 5.36584 R9 2.02616 0.00109 0.00121 -0.00042 0.00083 2.02698 R10 2.02898 0.00108 0.00078 0.00090 0.00165 2.03063 R11 5.26189 -0.00147 0.00869 -0.00213 0.00643 5.26833 R12 4.15740 -0.00343 0.00000 0.00000 0.00000 4.15740 R13 4.92641 -0.00142 0.00571 -0.01802 -0.01227 4.91414 R14 4.72920 -0.00145 0.01000 0.00527 0.01521 4.74442 R15 5.34424 0.00045 0.02311 0.00788 0.03091 5.37516 R16 4.73911 -0.00153 0.00837 0.00206 0.01038 4.74950 R17 2.02886 0.00111 0.00102 0.00064 0.00162 2.03049 R18 2.02572 0.00121 0.00106 0.00016 0.00126 2.02697 R19 5.26012 -0.00139 0.00796 0.00010 0.00795 5.26807 R20 4.15740 -0.00340 0.00000 0.00000 0.00000 4.15740 R21 4.72863 -0.00142 0.01231 0.00193 0.01419 4.74282 R22 4.92490 -0.00141 0.00618 -0.01661 -0.01039 4.91451 R23 4.92229 -0.00139 0.00685 -0.01589 -0.00899 4.91330 R24 4.92359 -0.00141 0.00619 -0.01717 -0.01093 4.91266 R25 5.33950 0.00052 0.02329 0.00986 0.03308 5.37258 R26 4.73808 -0.00151 0.01096 -0.00150 0.00942 4.74751 R27 2.03218 0.00027 0.00013 0.00068 0.00081 2.03299 R28 2.60962 0.00146 0.00167 -0.00015 0.00166 2.61127 R29 2.61044 0.00132 0.00142 -0.00039 0.00117 2.61161 R30 2.02524 0.00128 0.00111 0.00035 0.00150 2.02674 R31 2.02889 0.00110 0.00101 0.00059 0.00157 2.03046 R32 2.02896 0.00108 0.00079 0.00088 0.00165 2.03061 R33 2.02564 0.00117 0.00126 -0.00018 0.00112 2.02676 A1 2.06595 -0.00025 -0.00155 -0.00275 -0.00437 2.06158 A2 2.06600 -0.00024 -0.00142 -0.00280 -0.00428 2.06171 A3 2.12085 0.00037 0.00090 0.00585 0.00654 2.12739 A4 2.08274 0.00015 0.00148 0.00407 0.00539 2.08813 A5 2.09751 -0.00041 -0.00364 0.00230 -0.00148 2.09603 A6 2.01255 -0.00045 -0.00268 -0.00236 -0.00523 2.00733 A7 2.09707 -0.00030 -0.00393 0.00307 -0.00104 2.09603 A8 2.08277 0.00016 0.00126 0.00423 0.00530 2.08807 A9 2.01357 -0.00055 -0.00261 -0.00307 -0.00591 2.00766 A10 2.06667 -0.00028 -0.00148 -0.00300 -0.00455 2.06212 A11 2.06669 -0.00029 -0.00162 -0.00295 -0.00464 2.06205 A12 2.11930 0.00045 0.00102 0.00628 0.00711 2.12641 A13 2.08207 0.00020 0.00133 0.00442 0.00555 2.08761 A14 2.09760 -0.00032 -0.00392 0.00283 -0.00127 2.09633 A15 2.01410 -0.00057 -0.00264 -0.00331 -0.00618 2.00792 A16 2.09803 -0.00042 -0.00367 0.00215 -0.00167 2.09637 A17 2.08174 0.00020 0.00152 0.00449 0.00585 2.08759 A18 2.01320 -0.00049 -0.00274 -0.00266 -0.00558 2.00762 D1 2.94231 -0.00117 -0.00576 -0.00561 -0.01136 2.93095 D2 0.26521 0.00067 0.00786 -0.01469 -0.00684 0.25837 D3 -0.46597 -0.00175 -0.01610 -0.00476 -0.02098 -0.48694 D4 3.14012 0.00009 -0.00248 -0.01384 -0.01646 3.12366 D5 -0.26507 -0.00067 -0.00864 0.01472 0.00610 -0.25898 D6 -2.94392 0.00112 0.00636 0.00527 0.01162 -2.93230 D7 -3.13998 -0.00009 0.00172 0.01387 0.01573 -3.12425 D8 0.46436 0.00170 0.01672 0.00442 0.02125 0.48561 D9 -2.94472 0.00114 0.00638 0.00565 0.01202 -2.93270 D10 -0.26488 -0.00068 -0.00855 0.01435 0.00581 -0.25907 D11 0.46398 0.00172 0.01675 0.00473 0.02159 0.48557 D12 -3.13936 -0.00010 0.00182 0.01342 0.01537 -3.12399 D13 0.26577 0.00066 0.00784 -0.01483 -0.00699 0.25877 D14 2.94345 -0.00118 -0.00596 -0.00586 -0.01182 2.93163 D15 3.14025 0.00008 -0.00251 -0.01391 -0.01654 3.12370 D16 -0.46525 -0.00176 -0.01631 -0.00494 -0.02137 -0.48662 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.031915 0.001800 NO RMS Displacement 0.010490 0.001200 NO Predicted change in Energy=-1.225282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211818 -0.831680 1.715900 2 1 0 0.363285 -1.895080 1.776781 3 6 0 -1.080239 -0.365417 1.565012 4 1 0 -1.285881 0.679195 1.695550 5 6 0 1.310350 -0.030217 1.470933 6 1 0 2.302538 -0.427366 1.582097 7 1 0 -1.913593 -1.018789 1.747525 8 1 0 1.230179 1.032151 1.595342 9 6 0 -0.081756 0.534650 -0.877358 10 1 0 -0.233329 1.597840 -0.940796 11 6 0 1.209973 0.068244 -0.724569 12 1 0 1.414456 -0.976956 -0.851113 13 6 0 -1.180179 -0.266895 -0.630508 14 1 0 -2.172734 0.129314 -0.742377 15 1 0 2.043839 0.720399 -0.908547 16 1 0 -1.099219 -1.329297 -0.753150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.381875 2.113876 0.000000 4 H 2.127501 3.058307 1.072634 0.000000 5 C 1.381711 2.113809 2.415807 2.700766 0.000000 6 H 2.133655 2.439834 3.383387 3.756874 1.074487 7 H 2.133865 2.439860 1.074562 1.811042 3.383428 8 H 2.127313 3.058285 2.700397 2.542672 1.072628 9 C 2.945850 3.625756 2.787878 2.844410 2.787742 10 H 3.627500 4.465609 3.294042 2.983638 3.293926 11 C 2.786049 3.290634 3.267310 3.529806 2.200000 12 H 2.838486 2.975524 3.526350 4.064499 2.509791 13 C 2.786085 3.290640 2.200002 2.513326 3.267232 14 H 3.557067 4.108007 2.600452 2.651861 4.129899 15 H 3.557102 4.108039 4.130055 4.227300 2.600645 16 H 2.839480 2.976504 2.510637 3.172541 3.527063 6 7 8 9 10 6 H 0.000000 7 H 4.260623 0.000000 8 H 1.811165 3.756703 0.000000 9 C 3.557985 3.557922 2.843048 0.000000 10 H 4.110605 4.110608 2.982256 1.075811 0.000000 11 C 2.600007 4.129111 2.512272 1.381827 2.114128 12 H 2.647877 4.222627 3.171058 2.127039 3.058237 13 C 4.129248 2.599670 3.528704 1.382006 2.114246 14 H 5.073572 2.754070 4.226092 2.134176 2.440744 15 H 2.754560 5.073536 2.651168 2.133924 2.440581 16 H 4.223601 2.648206 4.064227 2.127195 3.058284 11 12 13 14 15 11 C 0.000000 12 H 1.072507 0.000000 13 C 2.415366 2.699071 0.000000 14 H 3.383306 3.755475 1.074552 0.000000 15 H 1.074471 1.811198 3.383245 4.261043 0.000000 16 H 2.699316 2.540139 1.072517 1.811104 3.755558 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 -1.440135 -0.000280 -0.305981 2 1 0 -1.799265 -0.000298 -1.320129 3 6 0 -1.070707 1.207774 0.254113 4 1 0 -0.896214 1.271436 1.310542 5 6 0 -1.070327 -1.208033 0.254107 6 1 0 -1.360139 -2.130473 -0.214545 7 1 0 -1.360402 2.130150 -0.214912 8 1 0 -0.894627 -1.271235 1.310358 9 6 0 1.441491 0.000109 0.305788 10 1 0 1.803025 0.000163 1.319032 11 6 0 1.070224 -1.207528 -0.253871 12 1 0 0.891828 -1.269805 -1.309601 13 6 0 1.069846 1.207838 -0.253865 14 1 0 1.360105 2.130745 0.213740 15 1 0 1.360956 -2.130298 0.213523 16 1 0 0.892382 1.270333 -1.309751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5624919 3.6626506 2.3303632 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 227.7087695115 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) = -231.615174480 A.U. after 11 cycles Convg = 0.3160D-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 -0.000117716 0.000372800 -0.000322573 2 1 0.000026959 -0.000071179 0.000282134 3 6 -0.000096236 0.000226428 -0.011178800 4 1 -0.000190748 0.000189741 0.000053367 5 6 -0.000880365 0.000204803 -0.011050824 6 1 -0.000196145 -0.000000264 -0.000241089 7 1 0.000228756 0.000066283 -0.000230125 8 1 0.000168616 0.000226831 0.000109810 9 6 0.000028146 -0.000494310 0.000597113 10 1 -0.000022032 0.000080787 -0.000291109 11 6 0.000016544 -0.000220897 0.011077074 12 1 0.000279477 -0.000222491 -0.000243424 13 6 0.000864387 -0.000011379 0.011129835 14 1 0.000253185 0.000000264 0.000221306 15 1 -0.000162585 -0.000049616 0.000254578 16 1 -0.000200243 -0.000297803 -0.000167274 ------------------------------------------------------------------- Cartesian Forces: Max 0.011178800 RMS 0.003218742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003224131 RMS 0.001035962 Search for a local minimum. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.41D-04 DEPred=-1.23D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.4000D+00 3.1119D-01 Trust test= 1.15D+00 RLast= 1.04D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01489 0.02378 0.02519 0.02598 0.02616 Eigenvalues --- 0.02933 0.02987 0.02991 0.03085 0.03115 Eigenvalues --- 0.03191 0.03323 0.03403 0.03412 0.10117 Eigenvalues --- 0.11007 0.13914 0.14599 0.15098 0.15136 Eigenvalues --- 0.15316 0.15338 0.15671 0.15685 0.16058 Eigenvalues --- 0.16797 0.36086 0.36130 0.36271 0.36522 Eigenvalues --- 0.37071 0.37477 0.38749 0.39982 0.40285 Eigenvalues --- 0.41975 0.52148 0.53307 0.54520 0.57046 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.81754067D-06. DIIS coeffs: 1.19589 -0.19589 Iteration 1 RMS(Cart)= 0.00298735 RMS(Int)= 0.00000719 Iteration 2 RMS(Cart)= 0.00000537 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Iteration 1 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03308 0.00009 0.00013 0.00021 0.00035 2.03342 R2 2.61136 0.00076 0.00026 -0.00104 -0.00077 2.61060 R3 2.61105 0.00080 0.00037 -0.00099 -0.00061 2.61045 R4 5.56685 -0.00067 0.00163 -0.00226 -0.00064 5.56622 R5 5.26487 -0.00152 0.00202 -0.00121 0.00080 5.26567 R6 5.36396 -0.00021 0.00799 0.00082 0.00880 5.37277 R7 5.26494 -0.00152 0.00187 -0.00051 0.00135 5.26629 R8 5.36584 -0.00022 0.00776 0.00077 0.00852 5.37436 R9 2.02698 0.00098 0.00016 0.00044 0.00061 2.02759 R10 2.03063 0.00040 0.00032 -0.00083 -0.00051 2.03012 R11 5.26833 -0.00157 0.00126 -0.00158 -0.00033 5.26800 R12 4.15740 -0.00322 0.00000 0.00000 0.00000 4.15740 R13 4.91414 -0.00120 -0.00240 -0.00194 -0.00435 4.90979 R14 4.74442 -0.00136 0.00298 -0.00052 0.00246 4.74687 R15 5.37516 -0.00031 0.00606 -0.00235 0.00370 5.37885 R16 4.74950 -0.00140 0.00203 -0.00230 -0.00027 4.74923 R17 2.03049 0.00046 0.00032 -0.00064 -0.00032 2.03016 R18 2.02697 0.00095 0.00025 0.00031 0.00056 2.02754 R19 5.26807 -0.00157 0.00156 -0.00244 -0.00089 5.26718 R20 4.15740 -0.00321 0.00000 0.00000 0.00000 4.15740 R21 4.74282 -0.00130 0.00278 0.00163 0.00441 4.74723 R22 4.91451 -0.00121 -0.00203 -0.00297 -0.00500 4.90950 R23 4.91330 -0.00121 -0.00176 -0.00274 -0.00450 4.90880 R24 4.91266 -0.00120 -0.00214 -0.00146 -0.00360 4.90906 R25 5.37258 -0.00030 0.00648 -0.00210 0.00437 5.37696 R26 4.74751 -0.00134 0.00185 0.00018 0.00202 4.74953 R27 2.03299 0.00010 0.00016 0.00023 0.00039 2.03338 R28 2.61127 0.00076 0.00032 -0.00103 -0.00069 2.61058 R29 2.61161 0.00070 0.00023 -0.00112 -0.00088 2.61073 R30 2.02674 0.00098 0.00029 0.00040 0.00069 2.02744 R31 2.03046 0.00047 0.00031 -0.00061 -0.00030 2.03016 R32 2.03061 0.00041 0.00032 -0.00081 -0.00048 2.03012 R33 2.02676 0.00101 0.00022 0.00051 0.00073 2.02749 A1 2.06158 0.00007 -0.00086 0.00048 -0.00037 2.06121 A2 2.06171 0.00006 -0.00084 0.00043 -0.00041 2.06130 A3 2.12739 -0.00025 0.00128 -0.00013 0.00114 2.12854 A4 2.08813 -0.00015 0.00106 0.00124 0.00230 2.09043 A5 2.09603 -0.00068 -0.00029 -0.00094 -0.00123 2.09480 A6 2.00733 -0.00001 -0.00102 0.00059 -0.00044 2.00689 A7 2.09603 -0.00065 -0.00020 -0.00090 -0.00111 2.09492 A8 2.08807 -0.00013 0.00104 0.00127 0.00230 2.09038 A9 2.00766 -0.00004 -0.00116 0.00043 -0.00073 2.00693 A10 2.06212 0.00004 -0.00089 0.00030 -0.00060 2.06152 A11 2.06205 0.00004 -0.00091 0.00028 -0.00063 2.06142 A12 2.12641 -0.00019 0.00139 0.00025 0.00164 2.12805 A13 2.08761 -0.00011 0.00109 0.00143 0.00252 2.09013 A14 2.09633 -0.00066 -0.00025 -0.00097 -0.00122 2.09511 A15 2.00792 -0.00005 -0.00121 0.00032 -0.00089 2.00702 A16 2.09637 -0.00069 -0.00033 -0.00104 -0.00137 2.09500 A17 2.08759 -0.00012 0.00115 0.00139 0.00254 2.09013 A18 2.00762 -0.00002 -0.00109 0.00047 -0.00063 2.00699 D1 2.93095 -0.00112 -0.00223 -0.00207 -0.00430 2.92665 D2 0.25837 0.00089 -0.00134 -0.00437 -0.00570 0.25267 D3 -0.48694 -0.00158 -0.00411 0.00126 -0.00286 -0.48981 D4 3.12366 0.00043 -0.00322 -0.00104 -0.00427 3.11940 D5 -0.25898 -0.00087 0.00119 0.00478 0.00597 -0.25300 D6 -2.93230 0.00113 0.00228 0.00277 0.00505 -2.92726 D7 -3.12425 -0.00041 0.00308 0.00145 0.00453 -3.11972 D8 0.48561 0.00159 0.00416 -0.00057 0.00361 0.48921 D9 -2.93270 0.00113 0.00236 0.00286 0.00522 -2.92748 D10 -0.25907 -0.00087 0.00114 0.00483 0.00597 -0.25310 D11 0.48557 0.00159 0.00423 -0.00063 0.00361 0.48917 D12 -3.12399 -0.00040 0.00301 0.00134 0.00435 -3.11964 D13 0.25877 0.00088 -0.00137 -0.00451 -0.00587 0.25290 D14 2.93163 -0.00113 -0.00232 -0.00240 -0.00472 2.92691 D15 3.12370 0.00042 -0.00324 -0.00101 -0.00425 3.11945 D16 -0.48662 -0.00159 -0.00419 0.00109 -0.00311 -0.48973 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.008930 0.001800 NO RMS Displacement 0.002988 0.001200 NO Predicted change in Energy=-9.361298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211745 -0.830355 1.716871 2 1 0 0.363679 -1.893670 1.781230 3 6 0 -1.080342 -0.365725 1.564924 4 1 0 -1.289866 0.678443 1.695497 5 6 0 1.310272 -0.029754 1.470883 6 1 0 2.301693 -0.429035 1.579570 7 1 0 -1.912024 -1.021430 1.745079 8 1 0 1.233506 1.033118 1.595709 9 6 0 -0.081479 0.533146 -0.877534 10 1 0 -0.232858 1.596438 -0.943159 11 6 0 1.210177 0.067644 -0.724679 12 1 0 1.418437 -0.976931 -0.853320 13 6 0 -1.180445 -0.266815 -0.630572 14 1 0 -2.171719 0.132683 -0.739610 15 1 0 2.042675 0.722127 -0.905638 16 1 0 -1.103945 -1.329785 -0.754528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076041 0.000000 3 C 1.381470 2.113433 0.000000 4 H 2.128794 3.058974 1.072956 0.000000 5 C 1.381388 2.113418 2.415938 2.704203 0.000000 6 H 2.132555 2.437565 3.382659 3.760219 1.074316 7 H 2.132535 2.437403 1.074291 1.810831 3.382573 8 H 2.128663 3.058938 2.703997 2.550129 1.072927 9 C 2.945514 3.627206 2.787704 2.846367 2.787273 10 H 3.628051 4.467550 3.295268 2.987053 3.294443 11 C 2.786474 3.292854 3.267501 3.532781 2.200000 12 H 2.843145 2.982244 3.530633 4.070828 2.512124 13 C 2.786802 3.293594 2.200002 2.513182 3.267413 14 H 3.555649 4.109620 2.598151 2.646746 4.127581 15 H 3.555286 4.108610 4.127994 4.227723 2.597998 16 H 2.843991 2.983614 2.511937 3.173353 3.531428 6 7 8 9 10 6 H 0.000000 7 H 4.258373 0.000000 8 H 1.810850 3.760033 0.000000 9 C 3.555652 3.556080 2.845363 0.000000 10 H 4.109825 4.110895 2.985533 1.076017 0.000000 11 C 2.597626 4.127218 2.513342 1.381459 2.113597 12 H 2.645616 4.224409 3.173679 2.128536 3.058934 13 C 4.127509 2.597763 3.531759 1.381541 2.113609 14 H 5.070063 2.751926 4.226116 2.132721 2.437866 15 H 2.751095 5.070103 2.647302 2.132729 2.438008 16 H 4.225841 2.645017 4.070701 2.128633 3.058947 11 12 13 14 15 11 C 0.000000 12 H 1.072874 0.000000 13 C 2.415738 2.703345 0.000000 14 H 3.382554 3.759441 1.074296 0.000000 15 H 1.074313 1.810859 3.382628 4.258653 0.000000 16 H 2.703490 2.548858 1.072904 1.810850 3.759574 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 -1.440516 -0.000365 -0.304963 2 1 0 -1.802596 -0.000721 -1.318255 3 6 0 -1.070728 1.207903 0.253431 4 1 0 -0.896511 1.275467 1.309990 5 6 0 -1.070183 -1.208035 0.254163 6 1 0 -1.357958 -2.129515 -0.217232 7 1 0 -1.358737 2.128858 -0.218793 8 1 0 -0.895420 -1.274662 1.310662 9 6 0 1.441176 0.000018 0.304878 10 1 0 1.804424 -0.000220 1.317728 11 6 0 1.070314 -1.207667 -0.254039 12 1 0 0.894228 -1.273849 -1.310292 13 6 0 1.070117 1.208072 -0.253312 14 1 0 1.358275 2.129363 0.218173 15 1 0 1.358700 -2.129290 0.216696 16 1 0 0.894512 1.275009 -1.309629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619066 3.6628561 2.3298222 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 227.7068204167 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) = -231.615184736 A.U. after 10 cycles Convg = 0.4657D-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 -0.000067375 0.000130962 -0.000169546 2 1 0.000001398 0.000045637 0.000054390 3 6 -0.000460954 0.000475887 -0.011213948 4 1 0.000035909 -0.000022636 -0.000032306 5 6 -0.000497126 0.000423489 -0.011187786 6 1 -0.000034622 0.000005676 -0.000037216 7 1 0.000010262 0.000007001 -0.000037500 8 1 -0.000022089 -0.000009815 -0.000029842 9 6 -0.000005785 -0.000198392 0.000306424 10 1 0.000009636 -0.000038139 -0.000059194 11 6 0.000464925 -0.000378951 0.011182917 12 1 0.000007942 -0.000016436 -0.000026215 13 6 0.000568834 -0.000413784 0.011189871 14 1 0.000022071 -0.000001777 0.000042964 15 1 -0.000031569 -0.000012097 0.000043091 16 1 -0.000001457 0.000003375 -0.000026104 ------------------------------------------------------------------- Cartesian Forces: Max 0.011213948 RMS 0.003237538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003295248 RMS 0.001048701 Search for a local minimum. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.03D-05 DEPred=-9.36D-06 R= 1.10D+00 SS= 1.41D+00 RLast= 2.62D-02 DXNew= 2.4000D+00 7.8599D-02 Trust test= 1.10D+00 RLast= 2.62D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01518 0.02285 0.02518 0.02599 0.02610 Eigenvalues --- 0.02671 0.02933 0.02987 0.03071 0.03113 Eigenvalues --- 0.03210 0.03322 0.03406 0.03411 0.09821 Eigenvalues --- 0.11007 0.13907 0.14594 0.15112 0.15145 Eigenvalues --- 0.15322 0.15441 0.15673 0.15689 0.16058 Eigenvalues --- 0.17349 0.36069 0.36150 0.36318 0.36522 Eigenvalues --- 0.37295 0.37506 0.38845 0.39952 0.40272 Eigenvalues --- 0.41967 0.51358 0.53091 0.54515 0.57042 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.55029123D-06. DIIS coeffs: 1.16922 -0.19109 0.02187 Iteration 1 RMS(Cart)= 0.00066978 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03342 -0.00004 0.00004 -0.00015 -0.00011 2.03331 R2 2.61060 0.00110 -0.00016 -0.00009 -0.00025 2.61035 R3 2.61045 0.00112 -0.00014 -0.00006 -0.00021 2.61024 R4 5.56622 -0.00066 -0.00029 -0.00142 -0.00171 5.56451 R5 5.26567 -0.00146 -0.00009 0.00011 0.00002 5.26569 R6 5.37277 -0.00033 0.00060 0.00058 0.00118 5.37394 R7 5.26629 -0.00148 0.00002 -0.00054 -0.00052 5.26577 R8 5.37436 -0.00035 0.00058 -0.00016 0.00041 5.37478 R9 2.02759 0.00072 0.00008 -0.00016 -0.00007 2.02752 R10 2.03012 0.00061 -0.00012 0.00006 -0.00006 2.03006 R11 5.26800 -0.00151 -0.00020 -0.00120 -0.00140 5.26660 R12 4.15740 -0.00330 0.00000 0.00000 -0.00001 4.15739 R13 4.90979 -0.00115 -0.00047 -0.00061 -0.00108 4.90871 R14 4.74687 -0.00133 0.00008 0.00085 0.00093 4.74780 R15 5.37885 -0.00040 -0.00005 -0.00180 -0.00185 5.37700 R16 4.74923 -0.00134 -0.00027 0.00005 -0.00023 4.74900 R17 2.03016 0.00059 -0.00009 -0.00004 -0.00012 2.03004 R18 2.02754 0.00074 0.00007 -0.00007 0.00000 2.02754 R19 5.26718 -0.00149 -0.00032 -0.00036 -0.00068 5.26650 R20 4.15740 -0.00329 0.00000 0.00000 -0.00001 4.15739 R21 4.74723 -0.00135 0.00044 -0.00045 -0.00002 4.74721 R22 4.90950 -0.00115 -0.00062 -0.00014 -0.00076 4.90874 R23 4.90880 -0.00114 -0.00056 0.00013 -0.00044 4.90837 R24 4.90906 -0.00115 -0.00037 -0.00037 -0.00074 4.90832 R25 5.37696 -0.00037 0.00002 -0.00090 -0.00088 5.37608 R26 4.74953 -0.00136 0.00014 -0.00132 -0.00118 4.74835 R27 2.03338 -0.00004 0.00005 -0.00014 -0.00009 2.03329 R28 2.61058 0.00108 -0.00015 -0.00012 -0.00028 2.61030 R29 2.61073 0.00107 -0.00017 -0.00014 -0.00032 2.61042 R30 2.02744 0.00075 0.00008 -0.00004 0.00004 2.02748 R31 2.03016 0.00059 -0.00008 -0.00003 -0.00012 2.03004 R32 2.03012 0.00061 -0.00012 0.00005 -0.00007 2.03006 R33 2.02749 0.00073 0.00010 -0.00013 -0.00003 2.02747 A1 2.06121 0.00007 0.00003 -0.00009 -0.00006 2.06116 A2 2.06130 0.00006 0.00002 -0.00015 -0.00012 2.06118 A3 2.12854 -0.00024 0.00005 0.00043 0.00048 2.12902 A4 2.09043 -0.00039 0.00027 -0.00028 -0.00001 2.09042 A5 2.09480 -0.00052 -0.00018 0.00035 0.00017 2.09497 A6 2.00689 0.00004 0.00004 0.00010 0.00014 2.00703 A7 2.09492 -0.00052 -0.00016 0.00032 0.00016 2.09508 A8 2.09038 -0.00039 0.00027 -0.00024 0.00004 2.09042 A9 2.00693 0.00004 0.00001 0.00015 0.00015 2.00708 A10 2.06152 0.00004 0.00000 -0.00023 -0.00023 2.06129 A11 2.06142 0.00006 0.00000 -0.00015 -0.00015 2.06127 A12 2.12805 -0.00021 0.00012 0.00059 0.00071 2.12877 A13 2.09013 -0.00037 0.00030 -0.00015 0.00015 2.09029 A14 2.09511 -0.00053 -0.00018 0.00023 0.00005 2.09516 A15 2.00702 0.00004 -0.00002 0.00012 0.00010 2.00713 A16 2.09500 -0.00053 -0.00019 0.00026 0.00007 2.09506 A17 2.09013 -0.00037 0.00030 -0.00014 0.00016 2.09029 A18 2.00699 0.00003 0.00002 0.00007 0.00009 2.00708 D1 2.92665 -0.00107 -0.00048 -0.00027 -0.00075 2.92589 D2 0.25267 0.00102 -0.00082 -0.00073 -0.00154 0.25112 D3 -0.48981 -0.00155 -0.00003 0.00052 0.00050 -0.48931 D4 3.11940 0.00055 -0.00036 0.00007 -0.00029 3.11911 D5 -0.25300 -0.00102 0.00088 0.00088 0.00176 -0.25124 D6 -2.92726 0.00106 0.00060 0.00027 0.00087 -2.92638 D7 -3.11972 -0.00054 0.00042 0.00008 0.00050 -3.11922 D8 0.48921 0.00154 0.00015 -0.00053 -0.00039 0.48883 D9 -2.92748 0.00107 0.00062 0.00038 0.00100 -2.92647 D10 -0.25310 -0.00102 0.00088 0.00089 0.00178 -0.25133 D11 0.48917 0.00155 0.00014 -0.00049 -0.00035 0.48882 D12 -3.11964 -0.00054 0.00040 0.00002 0.00042 -3.11922 D13 0.25290 0.00102 -0.00084 -0.00082 -0.00166 0.25124 D14 2.92691 -0.00107 -0.00054 -0.00034 -0.00088 2.92603 D15 3.11945 0.00054 -0.00036 0.00004 -0.00032 3.11913 D16 -0.48973 -0.00155 -0.00006 0.00052 0.00046 -0.48926 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.001951 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-6.075967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211560 -0.830134 1.716712 2 1 0 0.363241 -1.893356 1.782219 3 6 0 -1.080383 -0.365459 1.564878 4 1 0 -1.289732 0.678757 1.695024 5 6 0 1.310440 -0.030171 1.470833 6 1 0 2.301642 -0.429934 1.579090 7 1 0 -1.912187 -1.021027 1.744780 8 1 0 1.234162 1.032776 1.595312 9 6 0 -0.081571 0.532772 -0.876991 10 1 0 -0.233236 1.595945 -0.943128 11 6 0 1.210258 0.068011 -0.724688 12 1 0 1.419246 -0.976394 -0.853719 13 6 0 -1.180466 -0.267187 -0.630645 14 1 0 -2.171701 0.132456 -0.739145 15 1 0 2.042305 0.723160 -0.904953 16 1 0 -1.104070 -1.330119 -0.754858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 C 1.381338 2.113234 0.000000 4 H 2.128638 3.058707 1.072917 0.000000 5 C 1.381279 2.113198 2.416049 2.704392 0.000000 6 H 2.132497 2.437266 3.382670 3.760400 1.074250 7 H 2.132494 2.437197 1.074259 1.810854 3.382627 8 H 2.128588 3.058707 2.704276 2.550552 1.072926 9 C 2.944611 3.627031 2.786964 2.845387 2.786911 10 H 3.627458 4.467496 3.294671 2.986179 3.294600 11 C 2.786485 3.293779 3.267575 3.532417 2.199997 12 H 2.843768 2.983980 3.531430 4.071140 2.512114 13 C 2.786526 3.293838 2.199998 2.513063 3.267567 14 H 3.554961 4.109394 2.597579 2.646033 4.127439 15 H 3.554922 4.109295 4.127509 4.226621 2.597593 16 H 2.844209 2.984459 2.512430 3.173638 3.531773 6 7 8 9 10 6 H 0.000000 7 H 4.258310 0.000000 8 H 1.810883 3.760314 0.000000 9 C 3.555115 3.555155 2.844897 0.000000 10 H 4.109912 4.110020 2.985647 1.075971 0.000000 11 C 2.597395 4.127219 2.512716 1.381312 2.113285 12 H 2.644958 4.225238 3.173133 2.128515 3.058695 13 C 4.127286 2.597370 3.532027 1.381372 2.113327 14 H 5.069644 2.750955 4.226129 2.132580 2.437429 15 H 2.750882 5.069642 2.645804 2.132575 2.437477 16 H 4.225698 2.645142 4.071106 2.128564 3.058701 11 12 13 14 15 11 C 0.000000 12 H 1.072896 0.000000 13 C 2.415939 2.703930 0.000000 14 H 3.382604 3.759997 1.074260 0.000000 15 H 1.074252 1.810886 3.382644 4.258435 0.000000 16 H 2.704033 2.549906 1.072889 1.810858 3.760074 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 -1.440246 -0.000058 -0.304812 2 1 0 -1.803340 -0.000079 -1.317680 3 6 0 -1.070444 1.208017 0.253665 4 1 0 -0.895854 1.275355 1.310138 5 6 0 -1.070388 -1.208032 0.253700 6 1 0 -1.357955 -2.129208 -0.218267 7 1 0 -1.358031 2.129102 -0.218489 8 1 0 -0.895361 -1.275197 1.310121 9 6 0 1.440577 -0.000009 0.304772 10 1 0 1.804261 -0.000021 1.317416 11 6 0 1.070311 -1.207941 -0.253641 12 1 0 0.894628 -1.274852 -1.309938 13 6 0 1.070274 1.207998 -0.253604 14 1 0 1.358044 2.129213 0.218186 15 1 0 1.358115 -2.129221 0.217982 16 1 0 0.894987 1.275055 -1.309950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616981 3.6638244 2.3300181 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 227.7195519053 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) = -231.615185380 A.U. after 8 cycles Convg = 0.7558D-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 -0.000006607 -0.000007595 0.000016616 2 1 0.000001633 -0.000009464 -0.000006429 3 6 -0.000499760 0.000508080 -0.011283520 4 1 0.000011862 0.000002557 -0.000031348 5 6 -0.000534630 0.000542460 -0.011251648 6 1 -0.000001359 -0.000008185 0.000005616 7 1 0.000006304 -0.000002336 0.000009105 8 1 -0.000006307 -0.000011604 -0.000007711 9 6 -0.000005172 -0.000024067 0.000051466 10 1 -0.000001646 0.000012103 0.000004166 11 6 0.000491125 -0.000520179 0.011245140 12 1 0.000007173 -0.000003250 -0.000019704 13 6 0.000536694 -0.000475564 0.011273918 14 1 0.000006833 0.000004722 -0.000005443 15 1 -0.000006034 0.000006886 -0.000001710 16 1 -0.000000108 -0.000014564 0.000001486 ------------------------------------------------------------------- Cartesian Forces: Max 0.011283520 RMS 0.003258298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003328518 RMS 0.001058035 Search for a local minimum. Step number 10 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -6.44D-07 DEPred=-6.08D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.78D-03 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01484 0.01841 0.02520 0.02590 0.02675 Eigenvalues --- 0.02932 0.02980 0.03050 0.03071 0.03115 Eigenvalues --- 0.03234 0.03335 0.03372 0.03410 0.09784 Eigenvalues --- 0.11001 0.13906 0.14595 0.15115 0.15149 Eigenvalues --- 0.15324 0.15382 0.15676 0.15692 0.16056 Eigenvalues --- 0.18100 0.36138 0.36152 0.36342 0.36521 Eigenvalues --- 0.37342 0.37503 0.38899 0.39993 0.40342 Eigenvalues --- 0.41928 0.50352 0.53148 0.54505 0.57030 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.38739241D-06. DIIS coeffs: 0.99227 0.04783 -0.05358 0.01348 Iteration 1 RMS(Cart)= 0.00015682 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03331 0.00001 0.00001 0.00001 0.00002 2.03333 R2 2.61035 0.00117 -0.00005 0.00000 -0.00005 2.61030 R3 2.61024 0.00118 -0.00005 0.00002 -0.00003 2.61021 R4 5.56451 -0.00057 -0.00012 -0.00015 -0.00028 5.56423 R5 5.26569 -0.00146 -0.00011 0.00007 -0.00003 5.26566 R6 5.37394 -0.00035 -0.00021 0.00059 0.00039 5.37433 R7 5.26577 -0.00146 -0.00007 0.00013 0.00006 5.26583 R8 5.37478 -0.00035 -0.00020 0.00036 0.00016 5.37494 R9 2.02752 0.00074 0.00001 -0.00001 0.00000 2.02752 R10 2.03006 0.00063 -0.00004 0.00003 -0.00002 2.03004 R11 5.26660 -0.00148 -0.00009 -0.00022 -0.00031 5.26629 R12 4.15739 -0.00333 0.00000 0.00000 0.00000 4.15739 R13 4.90871 -0.00115 0.00000 -0.00002 -0.00002 4.90869 R14 4.74780 -0.00134 -0.00011 0.00014 0.00003 4.74783 R15 5.37700 -0.00038 -0.00025 -0.00060 -0.00085 5.37615 R16 4.74900 -0.00135 -0.00015 -0.00038 -0.00053 4.74847 R17 2.03004 0.00063 -0.00003 0.00003 0.00000 2.03003 R18 2.02754 0.00073 0.00001 -0.00004 -0.00003 2.02751 R19 5.26650 -0.00148 -0.00014 -0.00027 -0.00041 5.26609 R20 4.15739 -0.00332 0.00000 0.00000 0.00000 4.15739 R21 4.74721 -0.00132 -0.00001 0.00051 0.00049 4.74770 R22 4.90874 -0.00115 -0.00005 -0.00010 -0.00016 4.90858 R23 4.90837 -0.00115 -0.00006 0.00006 0.00001 4.90837 R24 4.90832 -0.00115 0.00001 0.00016 0.00017 4.90848 R25 5.37608 -0.00037 -0.00026 -0.00031 -0.00057 5.37551 R26 4.74835 -0.00133 -0.00004 0.00003 0.00000 4.74834 R27 2.03329 0.00001 0.00001 0.00002 0.00003 2.03332 R28 2.61030 0.00116 -0.00005 -0.00001 -0.00006 2.61024 R29 2.61042 0.00115 -0.00005 -0.00003 -0.00008 2.61033 R30 2.02748 0.00073 0.00001 -0.00001 -0.00001 2.02747 R31 2.03004 0.00063 -0.00003 0.00003 0.00000 2.03004 R32 2.03006 0.00063 -0.00004 0.00003 -0.00001 2.03004 R33 2.02747 0.00075 0.00001 0.00001 0.00002 2.02749 A1 2.06116 0.00009 0.00004 0.00001 0.00005 2.06121 A2 2.06118 0.00009 0.00004 0.00001 0.00005 2.06123 A3 2.12902 -0.00030 -0.00005 -0.00004 -0.00008 2.12894 A4 2.09042 -0.00037 0.00002 -0.00003 -0.00001 2.09041 A5 2.09497 -0.00055 -0.00003 0.00003 0.00000 2.09498 A6 2.00703 0.00003 0.00005 0.00002 0.00007 2.00710 A7 2.09508 -0.00055 -0.00003 -0.00002 -0.00005 2.09503 A8 2.09042 -0.00036 0.00002 -0.00002 0.00000 2.09041 A9 2.00708 0.00003 0.00005 0.00000 0.00005 2.00713 A10 2.06129 0.00008 0.00004 -0.00004 0.00000 2.06129 A11 2.06127 0.00008 0.00004 -0.00004 0.00000 2.06127 A12 2.12877 -0.00029 -0.00004 0.00007 0.00003 2.12880 A13 2.09029 -0.00035 0.00003 0.00004 0.00006 2.09035 A14 2.09516 -0.00056 -0.00003 -0.00006 -0.00009 2.09507 A15 2.00713 0.00003 0.00005 -0.00002 0.00003 2.00716 A16 2.09506 -0.00055 -0.00003 -0.00001 -0.00004 2.09502 A17 2.09029 -0.00036 0.00002 0.00003 0.00005 2.09034 A18 2.00708 0.00003 0.00005 0.00000 0.00005 2.00713 D1 2.92589 -0.00105 -0.00001 0.00022 0.00021 2.92610 D2 0.25112 0.00107 -0.00012 0.00016 0.00004 0.25116 D3 -0.48931 -0.00155 0.00016 0.00013 0.00029 -0.48902 D4 3.11911 0.00057 0.00005 0.00007 0.00012 3.11923 D5 -0.25124 -0.00107 0.00014 -0.00011 0.00003 -0.25121 D6 -2.92638 0.00105 0.00004 -0.00002 0.00002 -2.92636 D7 -3.11922 -0.00057 -0.00003 -0.00002 -0.00005 -3.11927 D8 0.48883 0.00155 -0.00014 0.00008 -0.00006 0.48876 D9 -2.92647 0.00105 0.00004 0.00002 0.00006 -2.92642 D10 -0.25133 -0.00106 0.00015 -0.00007 0.00007 -0.25125 D11 0.48882 0.00155 -0.00014 0.00007 -0.00007 0.48875 D12 -3.11922 -0.00056 -0.00004 -0.00002 -0.00005 -3.11927 D13 0.25124 0.00107 -0.00013 0.00011 -0.00002 0.25122 D14 2.92603 -0.00105 -0.00002 0.00016 0.00013 2.92616 D15 3.11913 0.00057 0.00005 0.00005 0.00011 3.11924 D16 -0.48926 -0.00155 0.00016 0.00010 0.00026 -0.48900 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000623 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.226301D-07 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) 1.3813 -DE/DX = 0.0012 ! ! R3 R(1,5) 1.3813 -DE/DX = 0.0012 ! ! R4 R(1,9) 2.9446 -DE/DX = -0.0006 ! ! R5 R(1,11) 2.7865 -DE/DX = -0.0015 ! ! R6 R(1,12) 2.8438 -DE/DX = -0.0003 ! ! R7 R(1,13) 2.7865 -DE/DX = -0.0015 ! ! R8 R(1,16) 2.8442 -DE/DX = -0.0004 ! ! R9 R(3,4) 1.0729 -DE/DX = 0.0007 ! ! R10 R(3,7) 1.0743 -DE/DX = 0.0006 ! ! R11 R(3,9) 2.787 -DE/DX = -0.0015 ! ! R12 R(3,13) 2.2 -DE/DX = -0.0033 ! ! R13 R(3,14) 2.5976 -DE/DX = -0.0012 ! ! R14 R(3,16) 2.5124 -DE/DX = -0.0013 ! ! R15 R(4,9) 2.8454 -DE/DX = -0.0004 ! ! R16 R(4,13) 2.5131 -DE/DX = -0.0013 ! ! R17 R(5,6) 1.0742 -DE/DX = 0.0006 ! ! R18 R(5,8) 1.0729 -DE/DX = 0.0007 ! ! R19 R(5,9) 2.7869 -DE/DX = -0.0015 ! ! R20 R(5,11) 2.2 -DE/DX = -0.0033 ! ! R21 R(5,12) 2.5121 -DE/DX = -0.0013 ! ! R22 R(5,15) 2.5976 -DE/DX = -0.0012 ! ! R23 R(6,11) 2.5974 -DE/DX = -0.0011 ! ! R24 R(7,13) 2.5974 -DE/DX = -0.0011 ! ! R25 R(8,9) 2.8449 -DE/DX = -0.0004 ! ! R26 R(8,11) 2.5127 -DE/DX = -0.0013 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3813 -DE/DX = 0.0012 ! ! R29 R(9,13) 1.3814 -DE/DX = 0.0012 ! ! R30 R(11,12) 1.0729 -DE/DX = 0.0007 ! ! R31 R(11,15) 1.0743 -DE/DX = 0.0006 ! ! R32 R(13,14) 1.0743 -DE/DX = 0.0006 ! ! R33 R(13,16) 1.0729 -DE/DX = 0.0008 ! ! A1 A(2,1,3) 118.0956 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 118.0971 -DE/DX = 0.0001 ! ! A3 A(3,1,5) 121.9838 -DE/DX = -0.0003 ! ! A4 A(1,3,4) 119.7725 -DE/DX = -0.0004 ! ! A5 A(1,3,7) 120.0332 -DE/DX = -0.0005 ! ! A6 A(4,3,7) 114.9944 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.0392 -DE/DX = -0.0006 ! ! A8 A(1,5,8) 119.772 -DE/DX = -0.0004 ! ! A9 A(6,5,8) 114.9973 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1033 -DE/DX = 0.0001 ! ! A11 A(10,9,13) 118.1022 -DE/DX = 0.0001 ! ! A12 A(11,9,13) 121.9693 -DE/DX = -0.0003 ! ! A13 A(9,11,12) 119.7646 -DE/DX = -0.0004 ! ! A14 A(9,11,15) 120.0438 -DE/DX = -0.0006 ! ! A15 A(12,11,15) 115.0 -DE/DX = 0.0 ! ! A16 A(9,13,14) 120.0384 -DE/DX = -0.0006 ! ! A17 A(9,13,16) 119.7647 -DE/DX = -0.0004 ! ! A18 A(14,13,16) 114.9972 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 167.6413 -DE/DX = -0.001 ! ! D2 D(2,1,3,7) 14.3884 -DE/DX = 0.0011 ! ! D3 D(5,1,3,4) -28.0354 -DE/DX = -0.0015 ! ! D4 D(5,1,3,7) 178.7116 -DE/DX = 0.0006 ! ! D5 D(2,1,5,6) -14.3951 -DE/DX = -0.0011 ! ! D6 D(2,1,5,8) -167.6693 -DE/DX = 0.0011 ! ! D7 D(3,1,5,6) -178.7181 -DE/DX = -0.0006 ! ! D8 D(3,1,5,8) 28.0077 -DE/DX = 0.0015 ! ! D9 D(10,9,11,12) -167.6746 -DE/DX = 0.0011 ! ! D10 D(10,9,11,15) -14.4 -DE/DX = -0.0011 ! ! D11 D(13,9,11,12) 28.0074 -DE/DX = 0.0016 ! ! D12 D(13,9,11,15) -178.718 -DE/DX = -0.0006 ! ! D13 D(10,9,13,14) 14.3949 -DE/DX = 0.0011 ! ! D14 D(10,9,13,16) 167.649 -DE/DX = -0.0011 ! ! D15 D(11,9,13,14) 178.7131 -DE/DX = 0.0006 ! ! D16 D(11,9,13,16) -28.0328 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.211560 -0.830134 1.716712 2 1 0 0.363241 -1.893356 1.782219 3 6 0 -1.080383 -0.365459 1.564878 4 1 0 -1.289732 0.678757 1.695024 5 6 0 1.310440 -0.030171 1.470833 6 1 0 2.301642 -0.429934 1.579090 7 1 0 -1.912187 -1.021027 1.744780 8 1 0 1.234162 1.032776 1.595312 9 6 0 -0.081571 0.532772 -0.876991 10 1 0 -0.233236 1.595945 -0.943128 11 6 0 1.210258 0.068011 -0.724688 12 1 0 1.419246 -0.976394 -0.853719 13 6 0 -1.180466 -0.267187 -0.630645 14 1 0 -2.171701 0.132456 -0.739145 15 1 0 2.042305 0.723160 -0.904953 16 1 0 -1.104070 -1.330119 -0.754858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075983 0.000000 3 C 1.381338 2.113234 0.000000 4 H 2.128638 3.058707 1.072917 0.000000 5 C 1.381279 2.113198 2.416049 2.704392 0.000000 6 H 2.132497 2.437266 3.382670 3.760400 1.074250 7 H 2.132494 2.437197 1.074259 1.810854 3.382627 8 H 2.128588 3.058707 2.704276 2.550552 1.072926 9 C 2.944611 3.627031 2.786964 2.845387 2.786911 10 H 3.627458 4.467496 3.294671 2.986179 3.294600 11 C 2.786485 3.293779 3.267575 3.532417 2.199997 12 H 2.843768 2.983980 3.531430 4.071140 2.512114 13 C 2.786526 3.293838 2.199998 2.513063 3.267567 14 H 3.554961 4.109394 2.597579 2.646033 4.127439 15 H 3.554922 4.109295 4.127509 4.226621 2.597593 16 H 2.844209 2.984459 2.512430 3.173638 3.531773 6 7 8 9 10 6 H 0.000000 7 H 4.258310 0.000000 8 H 1.810883 3.760314 0.000000 9 C 3.555115 3.555155 2.844897 0.000000 10 H 4.109912 4.110020 2.985647 1.075971 0.000000 11 C 2.597395 4.127219 2.512716 1.381312 2.113285 12 H 2.644958 4.225238 3.173133 2.128515 3.058695 13 C 4.127286 2.597370 3.532027 1.381372 2.113327 14 H 5.069644 2.750955 4.226129 2.132580 2.437429 15 H 2.750882 5.069642 2.645804 2.132575 2.437477 16 H 4.225698 2.645142 4.071106 2.128564 3.058701 11 12 13 14 15 11 C 0.000000 12 H 1.072896 0.000000 13 C 2.415939 2.703930 0.000000 14 H 3.382604 3.759997 1.074260 0.000000 15 H 1.074252 1.810886 3.382644 4.258435 0.000000 16 H 2.704033 2.549906 1.072889 1.810858 3.760074 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 -1.440246 -0.000058 -0.304812 2 1 0 -1.803340 -0.000079 -1.317680 3 6 0 -1.070444 1.208017 0.253665 4 1 0 -0.895854 1.275355 1.310138 5 6 0 -1.070388 -1.208032 0.253700 6 1 0 -1.357955 -2.129208 -0.218267 7 1 0 -1.358031 2.129102 -0.218489 8 1 0 -0.895361 -1.275197 1.310121 9 6 0 1.440577 -0.000009 0.304772 10 1 0 1.804261 -0.000021 1.317416 11 6 0 1.070311 -1.207941 -0.253641 12 1 0 0.894628 -1.274852 -1.309938 13 6 0 1.070274 1.207998 -0.253604 14 1 0 1.358044 2.129213 0.218186 15 1 0 1.358115 -2.129221 0.217982 16 1 0 0.894987 1.275055 -1.309950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616981 3.6638244 2.3300181 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65313 -0.63691 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51246 -0.50423 -0.49622 Alpha occ. eigenvalues -- -0.47968 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28179 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31972 0.32723 0.32984 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38743 0.38749 0.41748 0.53953 0.53997 Alpha virt. eigenvalues -- 0.58236 0.58632 0.87529 0.88084 0.88578 Alpha virt. eigenvalues -- 0.93210 0.98207 0.99650 1.06221 1.07155 Alpha virt. eigenvalues -- 1.07221 1.08349 1.11643 1.13242 1.18319 Alpha virt. eigenvalues -- 1.24298 1.30015 1.30330 1.31630 1.33881 Alpha virt. eigenvalues -- 1.34740 1.38113 1.40394 1.41093 1.43297 Alpha virt. eigenvalues -- 1.46202 1.51045 1.60784 1.64791 1.65629 Alpha virt. eigenvalues -- 1.75798 1.86356 1.97253 2.23374 2.26208 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272766 0.405892 0.441274 -0.051651 0.441331 -0.046109 2 H 0.405892 0.464233 -0.040907 0.002195 -0.040912 -0.002139 3 C 0.441274 -0.040907 5.304076 0.397092 -0.105985 0.003063 4 H -0.051651 0.002195 0.397092 0.469700 0.000587 -0.000016 5 C 0.441331 -0.040912 -0.105985 0.000587 5.304163 0.389708 6 H -0.046109 -0.002139 0.003063 -0.000016 0.389708 0.470951 7 H -0.046114 -0.002141 0.389701 -0.023628 0.003064 -0.000058 8 H -0.051657 0.002195 0.000588 0.001811 0.397100 -0.023622 9 C -0.038457 0.000026 -0.036260 -0.003735 -0.036266 0.000512 10 H 0.000025 0.000003 0.000133 0.000264 0.000131 -0.000007 11 C -0.036313 0.000131 -0.016856 0.000322 0.096341 -0.006582 12 H -0.003754 0.000266 0.000323 0.000002 -0.011876 -0.000246 13 C -0.036309 0.000133 0.096454 -0.011835 -0.016856 0.000124 14 H 0.000513 -0.000007 -0.006576 -0.000245 0.000124 0.000000 15 H 0.000513 -0.000007 0.000124 -0.000005 -0.006574 -0.000047 16 H -0.003749 0.000266 -0.011865 0.000523 0.000322 -0.000005 7 8 9 10 11 12 1 C -0.046114 -0.051657 -0.038457 0.000025 -0.036313 -0.003754 2 H -0.002141 0.002195 0.000026 0.000003 0.000131 0.000266 3 C 0.389701 0.000588 -0.036260 0.000133 -0.016856 0.000323 4 H -0.023628 0.001811 -0.003735 0.000264 0.000322 0.000002 5 C 0.003064 0.397100 -0.036266 0.000131 0.096341 -0.011876 6 H -0.000058 -0.023622 0.000512 -0.000007 -0.006582 -0.000246 7 H 0.470978 -0.000016 0.000512 -0.000007 0.000124 -0.000005 8 H -0.000016 0.469691 -0.003740 0.000265 -0.011846 0.000524 9 C 0.000512 -0.003740 5.272704 0.405886 0.441333 -0.051673 10 H -0.000007 0.000265 0.405886 0.464201 -0.040897 0.002195 11 C 0.000124 -0.011846 0.441333 -0.040897 5.304156 0.397111 12 H -0.000005 0.000524 -0.051673 0.002195 0.397111 0.469717 13 C -0.006584 0.000322 0.441277 -0.040891 -0.106016 0.000589 14 H -0.000047 -0.000005 -0.046095 -0.002139 0.003065 -0.000016 15 H 0.000000 -0.000246 -0.046092 -0.002137 0.389709 -0.023620 16 H -0.000246 0.000002 -0.051668 0.002195 0.000588 0.001813 13 14 15 16 1 C -0.036309 0.000513 0.000513 -0.003749 2 H 0.000133 -0.000007 -0.000007 0.000266 3 C 0.096454 -0.006576 0.000124 -0.011865 4 H -0.011835 -0.000245 -0.000005 0.000523 5 C -0.016856 0.000124 -0.006574 0.000322 6 H 0.000124 0.000000 -0.000047 -0.000005 7 H -0.006584 -0.000047 0.000000 -0.000246 8 H 0.000322 -0.000005 -0.000246 0.000002 9 C 0.441277 -0.046095 -0.046092 -0.051668 10 H -0.040891 -0.002139 -0.002137 0.002195 11 C -0.106016 0.003065 0.389709 0.000588 12 H 0.000589 -0.000016 -0.023620 0.001813 13 C 5.304067 0.389702 0.003064 0.397104 14 H 0.389702 0.470949 -0.000058 -0.023626 15 H 0.003064 -0.000058 0.470923 -0.000016 16 H 0.397104 -0.023626 -0.000016 0.469727 Mulliken atomic charges: 1 1 C -0.248201 2 H 0.210772 3 C -0.414378 4 H 0.218619 5 C -0.414401 6 H 0.214474 7 H 0.214466 8 H 0.218633 9 C -0.248269 10 H 0.210780 11 C -0.414369 12 H 0.218649 13 C -0.414346 14 H 0.214464 15 H 0.214470 16 H 0.218636 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037429 3 C 0.018708 5 C 0.018706 9 C -0.037489 11 C 0.018750 13 C 0.018754 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= -0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9761 YY= -35.6206 ZZ= -36.6095 XY= -0.0002 XZ= 1.9064 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2407 YY= 3.1148 ZZ= 2.1259 XY= -0.0002 XZ= 1.9064 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0035 YYY= -0.0020 ZZZ= 0.0006 XYY= 0.0001 XXY= 0.0013 XXZ= 0.0063 XZZ= -0.0036 YZZ= 0.0011 YYZ= 0.0001 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9133 YYYY= -307.7630 ZZZZ= -87.0851 XXXY= -0.0011 XXXZ= 13.5747 YYYX= -0.0001 YYYZ= 0.0002 ZZZX= 2.5959 ZZZY= 0.0001 XXYY= -116.4185 XXZZ= -78.7508 YYZZ= -68.7607 XXYZ= 0.0002 YYXZ= 4.1302 ZZXY= -0.0002 N-N= 2.277195519053D+02 E-N=-9.937117624767D+02 KE= 2.311157591462D+02 1|1|UNPC-CH-LAPTOP-23|FOpt|RHF|3-21G|C6H10|LO07|15-Dec-2009|0||# opt=m odredundant hf/3-21g geom=connectivity||chair ts frozen||0,1|C,0.21156 02517,-0.8301337063,1.7167121782|H,0.3632405175,-1.8933557535,1.782219 3459|C,-1.0803830246,-0.3654585634,1.5648780174|H,-1.2897323554,0.6787 571354,1.6950241194|C,1.3104396294,-0.0301712065,1.4708325481|H,2.3016 421907,-0.4299338527,1.5790901407|H,-1.912186972,-1.0210269042,1.74477 97425|H,1.2341624454,1.0327762354,1.5953117177|C,-0.0815711861,0.53277 18102,-0.8769907106|H,-0.2332355008,1.5959451602,-0.9431276803|C,1.210 2581872,0.0680110757,-0.7246879799|H,1.4192463893,-0.9763936133,-0.853 7189471|C,-1.180465821,-0.267186943,-0.6306445823|H,-2.1717010823,0.13 24559107,-0.7391446766|H,2.0423046224,0.7231596587,-0.9049527349|H,-1. 1040703912,-1.3301191837,-0.7548577981||Version=IA32W-G09RevA.02|State =1-A|HF=-231.6151854|RMSD=7.558e-009|RMSF=3.258e-003|Dipole=0.0000229, -0.0001025,0.0001349|Quadrupole=2.2953792,1.9239242,-4.2193034,0.06422 16,-0.2900898,0.2355218|PG=C01 [X(C6H10)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) 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 Tue Dec 15 13:34:24 2009.