Entering Link 1 = C:\G09W\l1.exe PID= 4248. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 16-Feb-2011 ****************************************** %chk=H:\3rdyearlab3\chairfrozenopt.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 frozen coordinate ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.22767 0.13741 -0.00364 H 1.51932 -0.8948 0.0499 H 2.00089 0.87493 0.08592 C -0.10085 0.49953 -0.18209 H -0.33384 1.54868 -0.22825 C -1.14839 -0.40352 -0.30488 H -2.159 -0.0721 -0.44147 H -0.97557 -1.46278 -0.2664 C 1.1766 -0.88761 1.9319 H 0.98548 0.16651 1.8565 H 2.18867 -1.19526 2.10768 C 0.14997 -1.81398 1.80609 H 0.40081 -2.8566 1.89061 C -1.17914 -1.48302 1.57835 H -1.93564 -2.23768 1.48869 H -1.48807 -0.45868 1.48526 The following ModRedundant input section has been read: B 6 14 2.2000 F B 1 9 2.2000 F Iteration 1 RMS(Cart)= 0.00352663 RMS(Int)= 0.00395766 Iteration 2 RMS(Cart)= 0.00001136 RMS(Int)= 0.00395765 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00395765 Iteration 1 RMS(Cart)= 0.00178198 RMS(Int)= 0.00202441 Iteration 2 RMS(Cart)= 0.00090667 RMS(Int)= 0.00226188 Iteration 3 RMS(Cart)= 0.00046510 RMS(Int)= 0.00253672 Iteration 4 RMS(Cart)= 0.00024084 RMS(Int)= 0.00270767 Iteration 5 RMS(Cart)= 0.00012598 RMS(Int)= 0.00280303 Iteration 6 RMS(Cart)= 0.00006660 RMS(Int)= 0.00285460 Iteration 7 RMS(Cart)= 0.00003557 RMS(Int)= 0.00288220 Iteration 8 RMS(Cart)= 0.00001918 RMS(Int)= 0.00289696 Iteration 9 RMS(Cart)= 0.00001043 RMS(Int)= 0.00290486 Iteration 10 RMS(Cart)= 0.00000572 RMS(Int)= 0.00290910 Iteration 11 RMS(Cart)= 0.00000316 RMS(Int)= 0.00291138 Iteration 12 RMS(Cart)= 0.00000175 RMS(Int)= 0.00291262 Iteration 13 RMS(Cart)= 0.00000098 RMS(Int)= 0.00291329 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) 1.0723 estimate D2E/DX2 ! ! R3 R(1,4) 1.3881 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 Frozen ! ! R5 R(1,10) 1.8779 estimate D2E/DX2 ! ! R6 R(2,9) 1.9163 estimate D2E/DX2 ! ! R7 R(4,5) 1.0757 estimate D2E/DX2 ! ! R8 R(4,6) 1.3876 estimate D2E/DX2 ! ! R9 R(4,10) 2.3376 estimate D2E/DX2 ! ! R10 R(6,7) 1.0723 estimate D2E/DX2 ! ! R11 R(6,8) 1.0799 estimate D2E/DX2 ! ! R12 R(6,14) 2.2 Frozen ! ! R13 R(6,16) 1.8345 estimate D2E/DX2 ! ! R14 R(8,14) 1.8696 estimate D2E/DX2 ! ! R15 R(9,10) 1.0769 estimate D2E/DX2 ! ! R16 R(9,11) 1.0723 estimate D2E/DX2 ! ! R17 R(9,12) 1.3894 estimate D2E/DX2 ! ! R18 R(12,13) 1.0757 estimate D2E/DX2 ! ! R19 R(12,14) 1.3873 estimate D2E/DX2 ! ! R20 R(14,15) 1.0723 estimate D2E/DX2 ! ! R21 R(14,16) 1.0805 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.5186 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1167 estimate D2E/DX2 ! ! A3 A(2,1,10) 89.7337 estimate D2E/DX2 ! ! A4 A(3,1,4) 121.3644 estimate D2E/DX2 ! ! A5 A(3,1,9) 105.2973 estimate D2E/DX2 ! ! A6 A(3,1,10) 89.9827 estimate D2E/DX2 ! ! A7 A(4,1,9) 102.4696 estimate D2E/DX2 ! ! A8 A(1,4,5) 117.8093 estimate D2E/DX2 ! ! A9 A(1,4,6) 124.3567 estimate D2E/DX2 ! ! A10 A(5,4,6) 117.834 estimate D2E/DX2 ! ! A11 A(5,4,10) 106.1647 estimate D2E/DX2 ! ! A12 A(6,4,10) 109.5984 estimate D2E/DX2 ! ! A13 A(4,6,7) 121.4793 estimate D2E/DX2 ! ! A14 A(4,6,8) 121.1457 estimate D2E/DX2 ! ! A15 A(4,6,14) 104.8172 estimate D2E/DX2 ! ! A16 A(4,6,16) 94.3649 estimate D2E/DX2 ! ! A17 A(7,6,8) 117.3719 estimate D2E/DX2 ! ! A18 A(7,6,14) 104.6524 estimate D2E/DX2 ! ! A19 A(7,6,16) 87.828 estimate D2E/DX2 ! ! A20 A(8,6,16) 87.0816 estimate D2E/DX2 ! ! A21 A(1,9,11) 104.8275 estimate D2E/DX2 ! ! A22 A(1,9,12) 104.7763 estimate D2E/DX2 ! ! A23 A(2,9,10) 87.6791 estimate D2E/DX2 ! ! A24 A(2,9,11) 89.5275 estimate D2E/DX2 ! ! A25 A(2,9,12) 92.6161 estimate D2E/DX2 ! ! A26 A(10,9,11) 117.4514 estimate D2E/DX2 ! ! A27 A(10,9,12) 121.2598 estimate D2E/DX2 ! ! A28 A(11,9,12) 121.2887 estimate D2E/DX2 ! ! A29 A(4,10,9) 106.8801 estimate D2E/DX2 ! ! A30 A(9,12,13) 117.8725 estimate D2E/DX2 ! ! A31 A(9,12,14) 124.2549 estimate D2E/DX2 ! ! A32 A(13,12,14) 117.8726 estimate D2E/DX2 ! ! A33 A(6,14,12) 104.1446 estimate D2E/DX2 ! ! A34 A(6,14,15) 106.8746 estimate D2E/DX2 ! ! A35 A(8,14,12) 93.5547 estimate D2E/DX2 ! ! A36 A(8,14,15) 90.3566 estimate D2E/DX2 ! ! A37 A(8,14,16) 85.272 estimate D2E/DX2 ! ! A38 A(12,14,15) 121.5094 estimate D2E/DX2 ! ! A39 A(12,14,16) 121.0979 estimate D2E/DX2 ! ! A40 A(15,14,16) 117.3883 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8077 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.182 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.007 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9968 estimate D2E/DX2 ! ! D5 D(9,1,4,5) 116.8159 estimate D2E/DX2 ! ! D6 D(9,1,4,6) -63.1738 estimate D2E/DX2 ! ! D7 D(3,1,9,11) -52.6301 estimate D2E/DX2 ! ! D8 D(3,1,9,12) 178.6553 estimate D2E/DX2 ! ! D9 D(4,1,9,11) 179.5545 estimate D2E/DX2 ! ! D10 D(4,1,9,12) 50.8399 estimate D2E/DX2 ! ! D11 D(1,4,6,7) 179.9013 estimate D2E/DX2 ! ! D12 D(1,4,6,8) 0.5525 estimate D2E/DX2 ! ! D13 D(1,4,6,14) 61.946 estimate D2E/DX2 ! ! D14 D(1,4,6,16) 89.7771 estimate D2E/DX2 ! ! D15 D(5,4,6,7) -0.0884 estimate D2E/DX2 ! ! D16 D(5,4,6,8) -179.4372 estimate D2E/DX2 ! ! D17 D(5,4,6,14) -118.0437 estimate D2E/DX2 ! ! D18 D(5,4,6,16) -90.2126 estimate D2E/DX2 ! ! D19 D(10,4,6,7) 121.3901 estimate D2E/DX2 ! ! D20 D(10,4,6,8) -57.9587 estimate D2E/DX2 ! ! D21 D(10,4,6,14) 3.4348 estimate D2E/DX2 ! ! D22 D(10,4,6,16) 31.2659 estimate D2E/DX2 ! ! D23 D(5,4,10,9) 177.1882 estimate D2E/DX2 ! ! D24 D(6,4,10,9) 48.9282 estimate D2E/DX2 ! ! D25 D(4,6,14,12) -46.254 estimate D2E/DX2 ! ! D26 D(4,6,14,15) -176.0216 estimate D2E/DX2 ! ! D27 D(7,6,14,12) -175.1181 estimate D2E/DX2 ! ! D28 D(7,6,14,15) 55.1144 estimate D2E/DX2 ! ! D29 D(2,9,10,4) 36.8112 estimate D2E/DX2 ! ! D30 D(11,9,10,4) 125.0717 estimate D2E/DX2 ! ! D31 D(12,9,10,4) -54.8412 estimate D2E/DX2 ! ! D32 D(1,9,12,13) 117.9017 estimate D2E/DX2 ! ! D33 D(1,9,12,14) -62.0891 estimate D2E/DX2 ! ! D34 D(2,9,12,13) 90.9044 estimate D2E/DX2 ! ! D35 D(2,9,12,14) -89.0864 estimate D2E/DX2 ! ! D36 D(10,9,12,13) 179.7763 estimate D2E/DX2 ! ! D37 D(10,9,12,14) -0.2144 estimate D2E/DX2 ! ! D38 D(11,9,12,13) -0.1332 estimate D2E/DX2 ! ! D39 D(11,9,12,14) 179.876 estimate D2E/DX2 ! ! D40 D(9,12,14,6) 59.4689 estimate D2E/DX2 ! ! D41 D(9,12,14,8) 87.2392 estimate D2E/DX2 ! ! D42 D(9,12,14,15) 179.841 estimate D2E/DX2 ! ! D43 D(9,12,14,16) 0.6201 estimate D2E/DX2 ! ! D44 D(13,12,14,6) -120.5218 estimate D2E/DX2 ! ! D45 D(13,12,14,8) -92.7515 estimate D2E/DX2 ! ! D46 D(13,12,14,15) -0.1497 estimate D2E/DX2 ! ! D47 D(13,12,14,16) -179.3707 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227515 0.141782 -0.007501 2 1 0 1.517444 -0.892614 0.048631 3 1 0 2.000911 0.878798 0.084706 4 6 0 -0.099649 0.505974 -0.188798 5 1 0 -0.330295 1.555676 -0.234157 6 6 0 -1.148375 -0.393863 -0.315175 7 1 0 -2.158409 -0.060926 -0.452355 8 1 0 -0.978810 -1.459379 -0.268534 9 6 0 1.175649 -0.891186 1.934224 10 1 0 0.983797 0.165426 1.854329 11 1 0 2.188170 -1.197922 2.109006 12 6 0 0.150517 -1.821259 1.813558 13 1 0 0.404141 -2.863144 1.898886 14 6 0 -1.178817 -1.493562 1.590006 15 1 0 -1.934932 -2.248734 1.501459 16 1 0 -1.489932 -0.464043 1.485869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075725 0.000000 3 H 1.072304 1.836557 0.000000 4 C 1.388117 2.151141 2.150850 0.000000 5 H 2.115949 3.080298 2.448338 1.075700 0.000000 6 C 2.454879 2.736366 3.420172 1.387625 2.115779 7 H 3.421034 3.801919 4.297844 2.151588 2.450105 8 H 2.738563 2.579361 3.804023 2.154505 3.084204 9 C 2.200003 1.916322 2.689725 2.843530 3.599566 10 H 1.877863 2.159808 2.162172 2.337562 2.832209 11 H 2.682773 2.188203 2.906136 3.662961 4.406289 12 C 2.886124 2.417817 3.701783 3.080263 3.978443 13 H 3.652648 2.923333 4.454554 3.995395 4.961375 14 C 3.319159 3.163353 4.243194 2.885635 3.653138 15 H 4.241769 3.983551 5.222979 3.716672 4.478924 16 H 3.159382 3.360600 3.994054 2.382924 2.895257 6 7 8 9 10 6 C 0.000000 7 H 1.072304 0.000000 8 H 1.079932 1.838727 0.000000 9 C 3.272341 4.183424 3.133158 0.000000 10 H 3.092848 3.904547 3.316378 1.076856 0.000000 11 H 4.201869 5.171662 3.968730 1.072304 1.836870 12 C 2.873340 3.682971 2.396131 1.389421 2.154746 13 H 3.661929 4.466254 2.929303 2.117804 3.083865 14 C 2.199995 2.680165 1.869583 2.454558 2.738431 15 H 2.712818 2.941741 2.161047 3.421394 3.804164 16 H 1.834488 2.089516 2.080833 2.736566 2.579016 11 12 13 14 15 11 H 0.000000 12 C 2.151248 0.000000 13 H 2.449464 1.075700 0.000000 14 C 3.419557 1.387260 2.115873 0.000000 15 H 4.298057 2.151567 2.450860 1.072304 0.000000 16 H 3.802014 2.154179 3.084442 1.080531 1.839399 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 -1.140847 -1.169459 0.293272 2 1 0 -0.386421 -1.266840 1.053892 3 1 0 -1.583642 -2.070431 -0.083581 4 6 0 -1.522200 0.077223 -0.183407 5 1 0 -2.279453 0.112553 -0.946591 6 6 0 -0.991471 1.280631 0.258904 7 1 0 -1.319624 2.218879 -0.143389 8 1 0 -0.222316 1.307024 1.016503 9 6 0 0.977110 -1.274513 -0.292590 10 1 0 0.190065 -1.271762 -1.027553 11 1 0 1.314378 -2.226779 0.066960 12 6 0 1.532823 -0.089286 0.173148 13 1 0 2.313575 -0.155427 0.910157 14 6 0 1.146094 1.173857 -0.250406 15 1 0 1.604056 2.060863 0.141164 16 1 0 0.360323 1.301208 -0.981086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6880292 3.5938758 2.2173300 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 228.2291115953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.509982673 A.U. after 13 cycles Convg = 0.9492D-08 -V/T = 2.0011 ********************************************************************** 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 -- -11.17485 -11.17451 -11.17311 -11.17143 -11.16585 Alpha occ. eigenvalues -- -11.16570 -1.10523 -1.04087 -0.97178 -0.87634 Alpha occ. eigenvalues -- -0.79316 -0.73307 -0.66829 -0.64883 -0.60641 Alpha occ. eigenvalues -- -0.60501 -0.55111 -0.53106 -0.52995 -0.51371 Alpha occ. eigenvalues -- -0.43024 -0.32801 -0.24680 Alpha virt. eigenvalues -- 0.10882 0.16855 0.27976 0.28176 0.31466 Alpha virt. eigenvalues -- 0.31717 0.32163 0.35026 0.36092 0.37937 Alpha virt. eigenvalues -- 0.38409 0.38746 0.40210 0.52449 0.54429 Alpha virt. eigenvalues -- 0.55879 0.60942 0.82920 0.90649 0.92295 Alpha virt. eigenvalues -- 0.93111 0.99083 1.02140 1.05771 1.06222 Alpha virt. eigenvalues -- 1.06413 1.06934 1.15695 1.17112 1.19748 Alpha virt. eigenvalues -- 1.19876 1.26050 1.29493 1.33477 1.33825 Alpha virt. eigenvalues -- 1.35290 1.36524 1.39782 1.40627 1.43286 Alpha virt. eigenvalues -- 1.46995 1.56621 1.66086 1.68173 1.68389 Alpha virt. eigenvalues -- 1.75496 1.89690 1.90121 2.12818 2.19153 Alpha virt. eigenvalues -- 2.24967 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.454385 0.402998 0.391588 0.422237 -0.038570 -0.095893 2 H 0.402998 0.427582 -0.018236 -0.047104 0.001651 0.001889 3 H 0.391588 -0.018236 0.451149 -0.046547 -0.001370 0.002288 4 C 0.422237 -0.047104 -0.046547 5.298691 0.406846 0.429606 5 H -0.038570 0.001651 -0.001370 0.406846 0.444649 -0.038571 6 C -0.095893 0.001889 0.002288 0.429606 -0.038571 5.470308 7 H 0.002250 -0.000010 -0.000038 -0.046045 -0.001329 0.391185 8 H 0.002017 0.001247 -0.000009 -0.046507 0.001644 0.402888 9 C 0.014089 -0.026521 -0.004280 -0.035871 0.000075 -0.008777 10 H -0.029889 -0.005647 -0.001292 -0.018854 0.000101 0.000270 11 H -0.004064 -0.001191 0.000019 0.001043 -0.000006 0.000069 12 C -0.030117 -0.014594 0.000913 -0.005322 -0.000122 -0.032692 13 H 0.000030 0.000084 -0.000005 -0.000143 0.000000 0.000027 14 C -0.007634 0.000251 0.000049 -0.032622 0.000040 0.001983 15 H 0.000040 -0.000001 0.000000 0.000957 -0.000004 -0.003638 16 H 0.000177 0.000071 -0.000004 -0.016959 0.000036 -0.030302 7 8 9 10 11 12 1 C 0.002250 0.002017 0.014089 -0.029889 -0.004064 -0.030117 2 H -0.000010 0.001247 -0.026521 -0.005647 -0.001191 -0.014594 3 H -0.000038 -0.000009 -0.004280 -0.001292 0.000019 0.000913 4 C -0.046045 -0.046507 -0.035871 -0.018854 0.001043 -0.005322 5 H -0.001329 0.001644 0.000075 0.000101 -0.000006 -0.000122 6 C 0.391185 0.402888 -0.008777 0.000270 0.000069 -0.032692 7 H 0.451373 -0.018227 0.000054 -0.000003 0.000000 0.001032 8 H -0.018227 0.430271 0.000211 0.000091 -0.000004 -0.015751 9 C 0.000054 0.000211 5.451012 0.405307 0.391648 0.423215 10 H -0.000003 0.000091 0.405307 0.432217 -0.018742 -0.047313 11 H 0.000000 -0.000004 0.391648 -0.018742 0.453846 -0.046412 12 C 0.001032 -0.015751 0.423215 -0.047313 -0.046412 5.287088 13 H -0.000005 0.000022 -0.038268 0.001641 -0.001418 0.406827 14 C -0.004985 -0.028205 -0.095256 0.001899 0.002300 0.428669 15 H 0.000050 -0.001054 0.002245 -0.000009 -0.000038 -0.046063 16 H -0.001637 -0.009325 0.002059 0.001268 -0.000011 -0.046838 13 14 15 16 1 C 0.000030 -0.007634 0.000040 0.000177 2 H 0.000084 0.000251 -0.000001 0.000071 3 H -0.000005 0.000049 0.000000 -0.000004 4 C -0.000143 -0.032622 0.000957 -0.016959 5 H 0.000000 0.000040 -0.000004 0.000036 6 C 0.000027 0.001983 -0.003638 -0.030302 7 H -0.000005 -0.004985 0.000050 -0.001637 8 H 0.000022 -0.028205 -0.001054 -0.009325 9 C -0.038268 -0.095256 0.002245 0.002059 10 H 0.001641 0.001899 -0.000009 0.001268 11 H -0.001418 0.002300 -0.000038 -0.000011 12 C 0.406827 0.428669 -0.046063 -0.046838 13 H 0.444987 -0.038653 -0.001379 0.001653 14 C -0.038653 5.463713 0.390902 0.403847 15 H -0.001379 0.390902 0.452271 -0.018615 16 H 0.001653 0.403847 -0.018615 0.433248 Mulliken atomic charges: 1 1 C -0.483646 2 H 0.277533 3 H 0.225778 4 C -0.263405 5 H 0.224930 6 C -0.490641 7 H 0.226336 8 H 0.280691 9 C -0.480941 10 H 0.278955 11 H 0.222960 12 C -0.262520 13 H 0.224599 14 C -0.486297 15 H 0.224335 16 H 0.281333 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019665 4 C -0.038475 6 C 0.016385 9 C 0.020974 12 C -0.037921 14 C 0.019371 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 603.1155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0323 Y= 0.0109 Z= 0.0384 Tot= 0.0513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6758 YY= -34.9017 ZZ= -41.3559 XY= 0.5384 XZ= 6.1361 YZ= -0.3848 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0313 YY= 4.7428 ZZ= -1.7115 XY= 0.5384 XZ= 6.1361 YZ= -0.3848 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6286 YYY= 0.0604 ZZZ= 0.1985 XYY= -0.1366 XXY= -0.3253 XXZ= 0.0006 XZZ= -0.2728 YZZ= 0.0019 YYZ= 0.0123 XYZ= 0.1690 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.9264 YYYY= -309.3303 ZZZZ= -80.2725 XXXY= 2.7145 XXXZ= 30.5821 YYYX= 1.4642 YYYZ= -1.9348 ZZZX= 11.0975 ZZZY= -0.7275 XXYY= -120.0547 XXZZ= -88.0001 YYZZ= -73.1530 XXYZ= -0.4201 YYXZ= 10.6808 ZZXY= 0.1793 N-N= 2.282291115953D+02 E-N=-9.943228719763D+02 KE= 2.312553403401D+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 -0.009269805 -0.016408415 -0.008869827 2 1 0.005799798 0.010040482 -0.037937324 3 1 -0.000258282 -0.000099184 0.000589584 4 6 0.001231248 -0.007190554 -0.026858310 5 1 -0.000458463 0.000100254 0.002420920 6 6 0.019923572 -0.006876259 -0.012938399 7 1 0.000158815 0.000269971 0.000150813 8 1 -0.000092718 0.011863906 -0.040670114 9 6 -0.015185944 0.009367698 0.006224744 10 1 -0.000308805 -0.010111274 0.042171530 11 1 -0.000107916 -0.000071329 -0.000243434 12 6 -0.006691462 0.008175089 0.021581944 13 1 0.000409189 -0.000130706 -0.002568723 14 6 0.010389755 0.014494928 0.016560517 15 1 0.000429622 -0.000224977 -0.002048218 16 1 -0.005968606 -0.013199631 0.042434297 ------------------------------------------------------------------- Cartesian Forces: Max 0.042434297 RMS 0.014877685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029220240 RMS 0.006766377 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02243 0.02396 0.02959 0.03099 0.03247 Eigenvalues --- 0.03712 0.04518 0.04668 0.04925 0.05397 Eigenvalues --- 0.05584 0.06171 0.06584 0.07579 0.09189 Eigenvalues --- 0.09551 0.11204 0.11872 0.12444 0.13349 Eigenvalues --- 0.14192 0.15051 0.15599 0.16000 0.16098 Eigenvalues --- 0.17678 0.30050 0.31155 0.32207 0.32539 Eigenvalues --- 0.36519 0.36519 0.36940 0.36940 0.36940 Eigenvalues --- 0.36940 0.40932 0.42321 0.45717 0.47585 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.80052229D-02 EMin= 2.24292856D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.02438217 RMS(Int)= 0.00073926 Iteration 2 RMS(Cart)= 0.00049334 RMS(Int)= 0.00036619 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00036619 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00002136 Iteration 2 RMS(Cart)= 0.00000993 RMS(Int)= 0.00002388 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00002667 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00002832 Iteration 5 RMS(Cart)= 0.00000121 RMS(Int)= 0.00002920 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00002964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03283 -0.01090 0.00000 -0.02048 -0.02013 2.01269 R2 2.02636 -0.00020 0.00000 -0.00030 -0.00030 2.02606 R3 2.62316 -0.01047 0.00000 -0.01135 -0.01152 2.61164 R4 4.15740 0.00375 0.00000 0.00000 0.00000 4.15740 R5 3.54865 0.01783 0.00000 0.09004 0.09018 3.63883 R6 3.62132 0.02615 0.00000 0.14259 0.14203 3.76336 R7 2.03278 0.00009 0.00000 0.00014 0.00014 2.03292 R8 2.62223 -0.01329 0.00000 -0.01547 -0.01537 2.60686 R9 4.41735 0.01108 0.00000 0.06458 0.06446 4.48181 R10 2.02636 -0.00009 0.00000 -0.00012 -0.00012 2.02624 R11 2.04077 -0.01376 0.00000 -0.02855 -0.02831 2.01247 R12 4.15739 0.00655 0.00000 0.00000 0.00000 4.15739 R13 3.46668 0.02922 0.00000 0.14608 0.14562 3.61230 R14 3.53300 0.02598 0.00000 0.13032 0.12989 3.66289 R15 2.03496 -0.01431 0.00000 -0.03218 -0.03234 2.00262 R16 2.02636 -0.00012 0.00000 -0.00018 -0.00018 2.02618 R17 2.62563 -0.01206 0.00000 -0.01393 -0.01403 2.61159 R18 2.03278 0.00002 0.00000 0.00003 0.00003 2.03281 R19 2.62154 -0.01310 0.00000 -0.01381 -0.01370 2.60784 R20 2.02636 0.00002 0.00000 0.00004 0.00004 2.02640 R21 2.04191 -0.01362 0.00000 -0.02895 -0.02840 2.01351 A1 2.05109 -0.00241 0.00000 -0.00542 -0.00618 2.04491 A2 2.11389 0.00333 0.00000 0.01231 0.01142 2.12531 A3 1.56615 0.00666 0.00000 0.06190 0.06196 1.62811 A4 2.11821 -0.00090 0.00000 -0.00671 -0.00702 2.11119 A5 1.83778 -0.00197 0.00000 -0.00667 -0.00680 1.83099 A6 1.57049 -0.00070 0.00000 -0.00259 -0.00242 1.56807 A7 1.78843 -0.00091 0.00000 -0.00021 -0.00045 1.78798 A8 2.05616 0.00110 0.00000 0.00997 0.01004 2.06620 A9 2.17043 -0.00153 0.00000 -0.00982 -0.00994 2.16049 A10 2.05659 0.00043 0.00000 -0.00015 -0.00020 2.05639 A11 1.85292 -0.00181 0.00000 -0.01415 -0.01434 1.83858 A12 1.91285 -0.00209 0.00000 -0.00935 -0.00933 1.90353 A13 2.12021 -0.00090 0.00000 -0.00602 -0.00631 2.11391 A14 2.11439 0.00326 0.00000 0.01259 0.01200 2.12639 A15 1.82941 -0.00178 0.00000 -0.00281 -0.00312 1.82629 A16 1.64698 0.00064 0.00000 0.00072 0.00089 1.64787 A17 2.04853 -0.00230 0.00000 -0.00597 -0.00679 2.04173 A18 1.82653 -0.00077 0.00000 -0.00137 -0.00152 1.82501 A19 1.53289 0.00039 0.00000 -0.00307 -0.00275 1.53014 A20 1.51986 0.00491 0.00000 0.05682 0.05624 1.57610 A21 1.82959 -0.00072 0.00000 -0.00291 -0.00330 1.82629 A22 1.82869 -0.00106 0.00000 -0.00238 -0.00253 1.82617 A23 1.53029 0.00321 0.00000 0.03803 0.03770 1.56799 A24 1.56255 -0.00010 0.00000 -0.00194 -0.00182 1.56073 A25 1.61646 0.00136 0.00000 0.00131 0.00165 1.61811 A26 2.04991 -0.00140 0.00000 0.00136 0.00137 2.05128 A27 2.11638 0.00186 0.00000 -0.00095 -0.00183 2.11455 A28 2.11689 -0.00045 0.00000 -0.00035 -0.00028 2.11661 A29 1.86541 -0.00428 0.00000 -0.03009 -0.03047 1.83494 A30 2.05726 0.00000 0.00000 0.00077 0.00074 2.05800 A31 2.16866 0.00000 0.00000 -0.00155 -0.00176 2.16690 A32 2.05726 0.00000 0.00000 0.00077 0.00074 2.05800 A33 1.81767 -0.00096 0.00000 0.00118 0.00095 1.81861 A34 1.86531 -0.00170 0.00000 -0.00534 -0.00552 1.85980 A35 1.63284 0.00188 0.00000 0.00681 0.00669 1.63953 A36 1.57702 -0.00079 0.00000 -0.00822 -0.00787 1.56915 A37 1.48828 0.00608 0.00000 0.06283 0.06251 1.55079 A38 2.12074 -0.00090 0.00000 -0.00690 -0.00729 2.11345 A39 2.11356 0.00319 0.00000 0.01326 0.01253 2.12609 A40 2.04881 -0.00220 0.00000 -0.00556 -0.00657 2.04224 D1 3.13824 0.00715 0.00000 0.05310 0.05350 -3.09145 D2 -0.00318 0.00813 0.00000 0.06805 0.06849 0.06531 D3 -0.00012 -0.00151 0.00000 -0.01551 -0.01559 -0.01571 D4 -3.14154 -0.00053 0.00000 -0.00056 -0.00060 3.14105 D5 2.03882 -0.00528 0.00000 -0.02806 -0.02856 2.01026 D6 -1.10259 -0.00431 0.00000 -0.01311 -0.01357 -1.11616 D7 -0.91857 -0.00206 0.00000 -0.00650 -0.00685 -0.92542 D8 3.11812 -0.00055 0.00000 -0.00317 -0.00335 3.11477 D9 3.13382 0.00042 0.00000 0.00460 0.00470 3.13852 D10 0.88732 0.00192 0.00000 0.00792 0.00821 0.89553 D11 3.13987 0.00101 0.00000 0.00368 0.00371 -3.13960 D12 0.00964 -0.00612 0.00000 -0.06049 -0.06087 -0.05123 D13 1.08116 0.00408 0.00000 0.01161 0.01219 1.09335 D14 1.56691 0.00023 0.00000 0.00731 0.00689 1.57380 D15 -0.00154 0.00199 0.00000 0.01862 0.01863 0.01708 D16 -3.13177 -0.00515 0.00000 -0.04555 -0.04596 3.10545 D17 -2.06025 0.00506 0.00000 0.02655 0.02710 -2.03315 D18 -1.57451 0.00121 0.00000 0.02225 0.02180 -1.55271 D19 2.11866 -0.00188 0.00000 -0.00845 -0.00842 2.11024 D20 -1.01157 -0.00901 0.00000 -0.07262 -0.07301 -1.08458 D21 0.05995 0.00119 0.00000 -0.00052 0.00005 0.06000 D22 0.54569 -0.00266 0.00000 -0.00482 -0.00525 0.54045 D23 3.09252 -0.00065 0.00000 0.00923 0.00926 3.10177 D24 0.85396 0.00140 0.00000 0.02515 0.02488 0.87884 D25 -0.80729 -0.00247 0.00000 -0.00742 -0.00797 -0.81526 D26 -3.07216 0.00017 0.00000 0.00321 0.00331 -3.06884 D27 -3.05639 -0.00002 0.00000 0.00193 0.00191 -3.05447 D28 0.96193 0.00262 0.00000 0.01256 0.01320 0.97513 D29 0.64248 -0.00314 0.00000 -0.02130 -0.02091 0.62157 D30 2.18291 -0.00149 0.00000 -0.00375 -0.00336 2.17955 D31 -0.95716 -0.00662 0.00000 -0.04590 -0.04566 -1.00282 D32 2.05777 -0.00450 0.00000 -0.02493 -0.02547 2.03230 D33 -1.08366 -0.00206 0.00000 0.00102 0.00049 -1.08317 D34 1.58658 -0.00170 0.00000 -0.02037 -0.01999 1.56659 D35 -1.55485 0.00073 0.00000 0.00558 0.00597 -1.54888 D36 3.13769 0.00294 0.00000 0.02490 0.02504 -3.12046 D37 -0.00374 0.00537 0.00000 0.05085 0.05100 0.04725 D38 -0.00233 -0.00239 0.00000 -0.01888 -0.01885 -0.02117 D39 3.13943 0.00004 0.00000 0.00707 0.00711 -3.13664 D40 1.03793 0.00224 0.00000 0.00016 0.00082 1.03875 D41 1.52261 -0.00159 0.00000 -0.00439 -0.00461 1.51800 D42 3.13882 -0.00144 0.00000 -0.01048 -0.01043 3.12839 D43 0.01082 -0.00991 0.00000 -0.08222 -0.08273 -0.07191 D44 -2.10350 0.00467 0.00000 0.02612 0.02678 -2.07672 D45 -1.61882 0.00084 0.00000 0.02156 0.02135 -1.59747 D46 -0.00261 0.00099 0.00000 0.01547 0.01553 0.01291 D47 -3.13061 -0.00748 0.00000 -0.05627 -0.05677 3.09581 Item Value Threshold Converged? Maximum Force 0.026653 0.000450 NO RMS Force 0.006751 0.000300 NO Maximum Displacement 0.129750 0.001800 NO RMS Displacement 0.024434 0.001200 NO Predicted change in Energy=-1.838542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222540 0.127923 -0.011914 2 1 0 1.524129 -0.893538 -0.018222 3 1 0 1.994813 0.865749 0.081385 4 6 0 -0.096561 0.498311 -0.192910 5 1 0 -0.333660 1.547186 -0.223473 6 6 0 -1.135218 -0.400561 -0.320256 7 1 0 -2.143942 -0.065429 -0.461171 8 1 0 -0.969522 -1.452484 -0.331456 9 6 0 1.167229 -0.883566 1.940993 10 1 0 0.971427 0.156998 1.897005 11 1 0 2.179585 -1.190393 2.116000 12 6 0 0.146880 -1.808572 1.826263 13 1 0 0.401858 -2.851156 1.898164 14 6 0 -1.173702 -1.480830 1.595868 15 1 0 -1.924789 -2.240556 1.503346 16 1 0 -1.502140 -0.468055 1.554529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065072 0.000000 3 H 1.072146 1.823885 0.000000 4 C 1.382019 2.143454 2.141050 0.000000 5 H 2.116795 3.074189 2.445215 1.075774 0.000000 6 C 2.435856 2.721466 3.400287 1.379491 2.108455 7 H 3.401826 3.786385 4.276769 2.140452 2.436011 8 H 2.721200 2.574651 3.785753 2.141694 3.068224 9 C 2.200003 1.991482 2.683867 2.839065 3.584151 10 H 1.925584 2.253264 2.201392 2.371674 2.851719 11 H 2.679908 2.252254 2.898537 3.655629 4.391340 12 C 2.878533 2.477140 3.689370 3.075391 3.961496 13 H 3.632744 2.960455 4.433235 3.979942 4.938394 14 C 3.303789 3.198200 4.223692 2.876970 3.631054 15 H 4.220353 4.003081 5.199460 3.704199 4.456522 16 H 3.198877 3.436988 4.022172 2.441937 2.930501 6 7 8 9 10 6 C 0.000000 7 H 1.072238 0.000000 8 H 1.064952 1.822090 0.000000 9 C 3.263097 4.171762 3.170709 0.000000 10 H 3.108870 3.913565 3.365078 1.059740 0.000000 11 H 4.188925 5.157542 3.996949 1.072210 1.822928 12 C 2.869462 3.676788 2.455382 1.381996 2.132686 13 H 3.645464 4.450599 2.967856 2.111643 3.061601 14 C 2.199998 2.678831 1.938316 2.440449 2.715647 15 H 2.708233 2.939138 2.213614 3.404928 3.780383 16 H 1.911546 2.153385 2.193108 2.729017 2.574201 11 12 13 14 15 11 H 0.000000 12 C 2.144291 0.000000 13 H 2.442520 1.075715 0.000000 14 C 3.405793 1.380012 2.109873 0.000000 15 H 4.280663 2.140723 2.437621 1.072323 0.000000 16 H 3.793695 2.142450 3.069603 1.065502 1.822913 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 -1.129356 -1.169693 0.291342 2 1 0 -0.438725 -1.263548 1.096698 3 1 0 -1.559518 -2.073658 -0.092462 4 6 0 -1.518632 0.064624 -0.193323 5 1 0 -2.254707 0.097306 -0.977169 6 6 0 -1.004971 1.262756 0.257930 7 1 0 -1.339758 2.197103 -0.147789 8 1 0 -0.297721 1.306866 1.052898 9 6 0 0.990470 -1.260261 -0.290165 10 1 0 0.250344 -1.263543 -1.048619 11 1 0 1.331044 -2.209466 0.074051 12 6 0 1.531213 -0.076975 0.176037 13 1 0 2.293402 -0.135301 0.932892 14 6 0 1.134673 1.175531 -0.246358 15 1 0 1.580365 2.063107 0.157923 16 1 0 0.414894 1.305247 -1.021204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7203978 3.5909743 2.2314777 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 228.6359931945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.530706323 A.U. after 13 cycles Convg = 0.2293D-08 -V/T = 2.0007 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 -0.003745160 -0.010867085 -0.005227755 2 1 0.005636511 0.003071069 -0.033154114 3 1 0.000398509 -0.000139553 0.000745401 4 6 0.001170124 -0.004445821 -0.024143048 5 1 0.000363111 0.000129572 0.003233665 6 6 0.009990009 -0.004429554 -0.009425031 7 1 -0.000343922 0.000019495 0.000571373 8 1 0.002316124 0.002286788 -0.035869711 9 6 -0.007574726 0.004502191 0.002774313 10 1 -0.002040465 0.002238097 0.038897785 11 1 0.000034578 0.000163095 -0.000067861 12 6 -0.004156921 0.002917442 0.017839171 13 1 0.000337250 -0.000316877 -0.002942708 14 6 0.004570711 0.008839334 0.012049513 15 1 0.000000804 -0.000142518 -0.001897130 16 1 -0.006956536 -0.003825675 0.036616137 ------------------------------------------------------------------- Cartesian Forces: Max 0.038897785 RMS 0.012104774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024330577 RMS 0.005188166 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.07D-02 DEPred=-1.84D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 3.62D-01 DXNew= 5.0454D-01 1.0851D+00 Trust test= 1.13D+00 RLast= 3.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04201241 RMS(Int)= 0.01169743 Iteration 2 RMS(Cart)= 0.00864740 RMS(Int)= 0.00217367 Iteration 3 RMS(Cart)= 0.00004757 RMS(Int)= 0.00217296 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00217296 Iteration 1 RMS(Cart)= 0.00021764 RMS(Int)= 0.00023049 Iteration 2 RMS(Cart)= 0.00010857 RMS(Int)= 0.00025766 Iteration 3 RMS(Cart)= 0.00005426 RMS(Int)= 0.00028810 Iteration 4 RMS(Cart)= 0.00002718 RMS(Int)= 0.00030635 Iteration 5 RMS(Cart)= 0.00001366 RMS(Int)= 0.00031614 Iteration 6 RMS(Cart)= 0.00000689 RMS(Int)= 0.00032121 Iteration 7 RMS(Cart)= 0.00000350 RMS(Int)= 0.00032381 Iteration 8 RMS(Cart)= 0.00000178 RMS(Int)= 0.00032513 Iteration 9 RMS(Cart)= 0.00000092 RMS(Int)= 0.00032581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01269 -0.00435 -0.04026 0.00000 -0.03818 1.97451 R2 2.02606 0.00026 -0.00060 0.00000 -0.00060 2.02547 R3 2.61164 -0.00403 -0.02305 0.00000 -0.02408 2.58756 R4 4.15740 0.00254 0.00000 0.00000 0.00000 4.15740 R5 3.63883 0.01533 0.18036 0.00000 0.18075 3.81958 R6 3.76336 0.02158 0.28406 0.00000 0.27995 4.04330 R7 2.03292 -0.00005 0.00028 0.00000 0.00028 2.03320 R8 2.60686 -0.00469 -0.03074 0.00000 -0.03014 2.57672 R9 4.48181 0.00977 0.12893 0.00000 0.12801 4.60982 R10 2.02624 0.00025 -0.00025 0.00000 -0.00025 2.02599 R11 2.01247 -0.00464 -0.05661 0.00000 -0.05512 1.95735 R12 4.15739 0.00514 0.00001 0.00000 0.00000 4.15740 R13 3.61230 0.02433 0.29124 0.00000 0.28725 3.89955 R14 3.66289 0.02156 0.25977 0.00000 0.25628 3.91916 R15 2.00262 -0.00337 -0.06469 0.00000 -0.06584 1.93678 R16 2.02618 -0.00003 -0.00035 0.00000 -0.00035 2.02583 R17 2.61159 -0.00460 -0.02806 0.00000 -0.02869 2.58290 R18 2.03281 0.00019 0.00006 0.00000 0.00006 2.03286 R19 2.60784 -0.00559 -0.02739 0.00000 -0.02671 2.58113 R20 2.02640 0.00026 0.00007 0.00000 0.00007 2.02647 R21 2.01351 -0.00502 -0.05680 0.00000 -0.05377 1.95974 A1 2.04491 -0.00139 -0.01235 0.00000 -0.01679 2.02812 A2 2.12531 0.00099 0.02284 0.00000 0.01706 2.14237 A3 1.62811 0.00843 0.12392 0.00000 0.12457 1.75268 A4 2.11119 -0.00002 -0.01404 0.00000 -0.01584 2.09535 A5 1.83099 -0.00174 -0.01360 0.00000 -0.01449 1.81649 A6 1.56807 -0.00162 -0.00484 0.00000 -0.00411 1.56396 A7 1.78798 -0.00100 -0.00091 0.00000 -0.00252 1.78546 A8 2.06620 0.00060 0.02009 0.00000 0.02053 2.08673 A9 2.16049 -0.00096 -0.01988 0.00000 -0.02061 2.13988 A10 2.05639 0.00035 -0.00039 0.00000 -0.00068 2.05572 A11 1.83858 -0.00334 -0.02868 0.00000 -0.02978 1.80880 A12 1.90353 -0.00004 -0.01865 0.00000 -0.01840 1.88512 A13 2.11391 -0.00025 -0.01262 0.00000 -0.01424 2.09967 A14 2.12639 0.00128 0.02400 0.00000 0.01990 2.14629 A15 1.82629 -0.00159 -0.00623 0.00000 -0.00812 1.81817 A16 1.64787 -0.00065 0.00178 0.00000 0.00232 1.65019 A17 2.04173 -0.00131 -0.01359 0.00000 -0.01827 2.02347 A18 1.82501 -0.00086 -0.00304 0.00000 -0.00414 1.82086 A19 1.53014 -0.00021 -0.00551 0.00000 -0.00379 1.52635 A20 1.57610 0.00631 0.11248 0.00000 0.10969 1.68579 A21 1.82629 -0.00095 -0.00660 0.00000 -0.00900 1.81729 A22 1.82617 -0.00081 -0.00505 0.00000 -0.00582 1.82034 A23 1.56799 0.00466 0.07540 0.00000 0.07417 1.64216 A24 1.56073 -0.00040 -0.00364 0.00000 -0.00319 1.55754 A25 1.61811 0.00008 0.00330 0.00000 0.00511 1.62321 A26 2.05128 -0.00111 0.00274 0.00000 0.00267 2.05396 A27 2.11455 0.00115 -0.00366 0.00000 -0.00893 2.10562 A28 2.11661 -0.00022 -0.00055 0.00000 -0.00009 2.11652 A29 1.83494 -0.00588 -0.06093 0.00000 -0.06338 1.77157 A30 2.05800 -0.00008 0.00148 0.00000 0.00128 2.05929 A31 2.16690 0.00039 -0.00352 0.00000 -0.00484 2.16206 A32 2.05800 -0.00036 0.00148 0.00000 0.00131 2.05931 A33 1.81861 -0.00121 0.00189 0.00000 0.00047 1.81908 A34 1.85980 -0.00155 -0.01103 0.00000 -0.01235 1.84744 A35 1.63953 -0.00012 0.01338 0.00000 0.01246 1.65198 A36 1.56915 -0.00113 -0.01574 0.00000 -0.01391 1.55524 A37 1.55079 0.00763 0.12502 0.00000 0.12362 1.67441 A38 2.11345 -0.00025 -0.01458 0.00000 -0.01681 2.09664 A39 2.12609 0.00124 0.02506 0.00000 0.02001 2.14609 A40 2.04224 -0.00134 -0.01314 0.00000 -0.01901 2.02323 D1 -3.09145 0.00648 0.10699 0.00000 0.10933 -2.98213 D2 0.06531 0.00734 0.13698 0.00000 0.13960 0.20491 D3 -0.01571 -0.00140 -0.03118 0.00000 -0.03154 -0.04726 D4 3.14105 -0.00055 -0.00119 0.00000 -0.00127 3.13978 D5 2.01026 -0.00442 -0.05712 0.00000 -0.06013 1.95014 D6 -1.11616 -0.00356 -0.02714 0.00000 -0.02985 -1.14601 D7 -0.92542 -0.00124 -0.01371 0.00000 -0.01574 -0.94116 D8 3.11477 -0.00002 -0.00670 0.00000 -0.00776 3.10701 D9 3.13852 0.00011 0.00941 0.00000 0.01012 -3.13454 D10 0.89553 0.00133 0.01641 0.00000 0.01810 0.91363 D11 -3.13960 0.00094 0.00743 0.00000 0.00756 -3.13204 D12 -0.05123 -0.00559 -0.12175 0.00000 -0.12404 -0.17527 D13 1.09335 0.00353 0.02437 0.00000 0.02782 1.12117 D14 1.57380 0.00160 0.01378 0.00000 0.01168 1.58548 D15 0.01708 0.00179 0.03725 0.00000 0.03714 0.05423 D16 3.10545 -0.00474 -0.09192 0.00000 -0.09446 3.01100 D17 -2.03315 0.00438 0.05419 0.00000 0.05741 -1.97575 D18 -1.55271 0.00245 0.04360 0.00000 0.04127 -1.51144 D19 2.11024 -0.00243 -0.01684 0.00000 -0.01675 2.09348 D20 -1.08458 -0.00897 -0.14602 0.00000 -0.14835 -1.23293 D21 0.06000 0.00015 0.00010 0.00000 0.00351 0.06351 D22 0.54045 -0.00178 -0.01049 0.00000 -0.01263 0.52782 D23 3.10177 0.00004 0.01851 0.00000 0.01878 3.12055 D24 0.87884 0.00178 0.04975 0.00000 0.04820 0.92704 D25 -0.81526 -0.00184 -0.01595 0.00000 -0.01916 -0.83442 D26 -3.06884 0.00005 0.00663 0.00000 0.00722 -3.06162 D27 -3.05447 -0.00023 0.00383 0.00000 0.00374 -3.05073 D28 0.97513 0.00167 0.02640 0.00000 0.03012 1.00525 D29 0.62157 -0.00247 -0.04182 0.00000 -0.03950 0.58207 D30 2.17955 -0.00048 -0.00673 0.00000 -0.00418 2.17536 D31 -1.00282 -0.00542 -0.09132 0.00000 -0.08950 -1.09232 D32 2.03230 -0.00400 -0.05094 0.00000 -0.05411 1.97819 D33 -1.08317 -0.00197 0.00098 0.00000 -0.00218 -1.08535 D34 1.56659 -0.00238 -0.03998 0.00000 -0.03810 1.52849 D35 -1.54888 -0.00034 0.01194 0.00000 0.01383 -1.53505 D36 -3.12046 0.00320 0.05007 0.00000 0.05088 -3.06958 D37 0.04725 0.00524 0.10199 0.00000 0.10281 0.15006 D38 -0.02117 -0.00194 -0.03770 0.00000 -0.03747 -0.05864 D39 -3.13664 0.00010 0.01422 0.00000 0.01446 -3.12218 D40 1.03875 0.00199 0.00165 0.00000 0.00549 1.04424 D41 1.51800 0.00018 -0.00923 0.00000 -0.01034 1.50766 D42 3.12839 -0.00124 -0.02087 0.00000 -0.02075 3.10764 D43 -0.07191 -0.00885 -0.16546 0.00000 -0.16860 -0.24051 D44 -2.07672 0.00403 0.05357 0.00000 0.05742 -2.01930 D45 -1.59747 0.00221 0.04269 0.00000 0.04159 -1.55588 D46 0.01291 0.00079 0.03105 0.00000 0.03118 0.04409 D47 3.09581 -0.00681 -0.11354 0.00000 -0.11667 2.97913 Item Value Threshold Converged? Maximum Force 0.022284 0.000450 NO RMS Force 0.005177 0.000300 NO Maximum Displacement 0.253700 0.001800 NO RMS Displacement 0.048676 0.001200 NO Predicted change in Energy=-3.007179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213187 0.097441 -0.021629 2 1 0 1.535052 -0.888291 -0.150010 3 1 0 1.982326 0.837750 0.074244 4 6 0 -0.089047 0.480743 -0.201021 5 1 0 -0.339165 1.527188 -0.201011 6 6 0 -1.107754 -0.416249 -0.330974 7 1 0 -2.113328 -0.075107 -0.478811 8 1 0 -0.951539 -1.432775 -0.453945 9 6 0 1.149762 -0.867325 1.954533 10 1 0 0.945109 0.136575 1.981365 11 1 0 2.162132 -1.174052 2.128483 12 6 0 0.139181 -1.781808 1.851435 13 1 0 0.396342 -2.825455 1.895010 14 6 0 -1.163991 -1.452296 1.608985 15 1 0 -1.904079 -2.221824 1.508717 16 1 0 -1.525262 -0.483491 1.688782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.044867 0.000000 3 H 1.071831 1.797098 0.000000 4 C 1.369276 2.124748 2.119861 0.000000 5 H 2.118053 3.057749 2.437295 1.075921 0.000000 6 C 2.397153 2.690724 3.359361 1.363542 2.093936 7 H 3.362215 3.752340 4.232441 2.117510 2.406695 8 H 2.685981 2.563586 3.747242 2.114099 3.033209 9 C 2.200003 2.139624 2.671316 2.828135 3.549221 10 H 2.021232 2.437446 2.281353 2.439413 2.888932 11 H 2.672111 2.380424 2.880899 3.637684 4.356573 12 C 2.862418 2.598578 3.663014 3.063299 3.923112 13 H 3.589438 3.038317 4.387437 3.944603 4.886694 14 C 3.272853 3.270627 4.183187 2.858018 3.582423 15 H 4.175919 4.044417 5.150034 3.677148 4.407632 16 H 3.280562 3.593124 4.081124 2.561994 3.003493 6 7 8 9 10 6 C 0.000000 7 H 1.072106 0.000000 8 H 1.035785 1.787074 0.000000 9 C 3.243978 4.146870 3.245915 0.000000 10 H 3.141142 3.930816 3.462783 1.024900 0.000000 11 H 4.161172 5.126911 4.053494 1.072023 1.794584 12 C 2.860508 3.662877 2.574154 1.366814 2.084850 13 H 3.608543 4.415641 3.045312 2.098918 3.013673 14 C 2.200000 2.675216 2.073932 2.411441 2.666737 15 H 2.697906 2.932993 2.319907 3.370366 3.728716 16 H 2.063552 2.282774 2.412794 2.715457 2.563751 11 12 13 14 15 11 H 0.000000 12 C 2.130364 0.000000 13 H 2.428920 1.075746 0.000000 14 C 3.377927 1.365876 2.098098 0.000000 15 H 4.244526 2.118014 2.409466 1.072361 0.000000 16 H 3.777179 2.117181 3.036427 1.037048 1.788220 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 -1.110658 -1.166070 0.286539 2 1 0 -0.557860 -1.257840 1.168434 3 1 0 -1.517337 -2.073406 -0.113679 4 6 0 -1.508998 0.043994 -0.215445 5 1 0 -2.197866 0.075256 -1.041332 6 6 0 -1.027415 1.229440 0.255770 7 1 0 -1.371670 2.156287 -0.158785 8 1 0 -0.451786 1.302967 1.113729 9 6 0 1.012951 -1.234052 -0.284141 10 1 0 0.372640 -1.242538 -1.084359 11 1 0 1.354386 -2.178650 0.090546 12 6 0 1.526346 -0.057331 0.184831 13 1 0 2.246326 -0.103085 0.982806 14 6 0 1.115715 1.174760 -0.238195 15 1 0 1.538507 2.060629 0.193592 16 1 0 0.537018 1.315936 -1.087105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7898675 3.5867953 2.2612204 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 229.6065650432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.560298557 A.U. after 13 cycles Convg = 0.2523D-08 -V/T = 1.9997 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 0.007453157 0.003491411 0.003048783 2 1 0.006779654 -0.013312061 -0.025873511 3 1 0.001873017 0.000061942 0.001407637 4 6 0.001345732 0.003381908 -0.018674950 5 1 0.001983455 0.000113363 0.004940627 6 6 -0.012556553 0.004030866 -0.000017189 7 1 -0.001701118 -0.000299018 0.001375200 8 1 0.007822218 -0.021387347 -0.030112889 9 6 0.009899292 -0.011169536 -0.004976387 10 1 -0.006609021 0.032909358 0.034295109 11 1 0.000401087 0.000531257 0.000401385 12 6 0.001982819 -0.009814608 0.010969405 13 1 0.000255616 -0.000633749 -0.003783468 14 6 -0.006628511 -0.006596320 0.000156670 15 1 -0.001002488 -0.000361629 -0.001927334 16 1 -0.011298358 0.019054163 0.028770914 ------------------------------------------------------------------- Cartesian Forces: Max 0.034295109 RMS 0.012219209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024865050 RMS 0.005971829 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.658 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.11215. Iteration 1 RMS(Cart)= 0.04523455 RMS(Int)= 0.01554982 Iteration 2 RMS(Cart)= 0.01137624 RMS(Int)= 0.00340623 Iteration 3 RMS(Cart)= 0.00007302 RMS(Int)= 0.00340526 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00340526 Iteration 1 RMS(Cart)= 0.00054980 RMS(Int)= 0.00058373 Iteration 2 RMS(Cart)= 0.00027787 RMS(Int)= 0.00065252 Iteration 3 RMS(Cart)= 0.00014068 RMS(Int)= 0.00073078 Iteration 4 RMS(Cart)= 0.00007138 RMS(Int)= 0.00077840 Iteration 5 RMS(Cart)= 0.00003633 RMS(Int)= 0.00080431 Iteration 6 RMS(Cart)= 0.00001856 RMS(Int)= 0.00081792 Iteration 7 RMS(Cart)= 0.00000953 RMS(Int)= 0.00082499 Iteration 8 RMS(Cart)= 0.00000492 RMS(Int)= 0.00082864 Iteration 9 RMS(Cart)= 0.00000256 RMS(Int)= 0.00083053 Iteration 10 RMS(Cart)= 0.00000135 RMS(Int)= 0.00083150 Iteration 11 RMS(Cart)= 0.00000072 RMS(Int)= 0.00083201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97451 0.01188 -0.04246 0.00000 -0.03894 1.93557 R2 2.02547 0.00151 -0.00066 0.00000 -0.00066 2.02481 R3 2.58756 0.01034 -0.02678 0.00000 -0.02839 2.55917 R4 4.15740 0.00019 0.00000 0.00000 0.00000 4.15740 R5 3.81958 0.01083 0.20102 0.00000 0.20042 4.01999 R6 4.04330 0.01325 0.31134 0.00000 0.30335 4.34665 R7 2.03320 -0.00035 0.00031 0.00000 0.00031 2.03350 R8 2.57672 0.01527 -0.03352 0.00000 -0.03248 2.54425 R9 4.60982 0.00719 0.14237 0.00000 0.14039 4.75021 R10 2.02599 0.00131 -0.00028 0.00000 -0.00028 2.02571 R11 1.95735 0.01836 -0.06130 0.00000 -0.05863 1.89872 R12 4.15740 0.00166 0.00000 0.00000 0.00000 4.15740 R13 3.89955 0.01594 0.31947 0.00000 0.31072 4.21027 R14 3.91916 0.01394 0.28502 0.00000 0.27749 4.19666 R15 1.93678 0.02487 -0.07322 0.00000 -0.07512 1.86166 R16 2.02583 0.00029 -0.00039 0.00000 -0.00039 2.02544 R17 2.58290 0.01211 -0.03191 0.00000 -0.03298 2.54992 R18 2.03286 0.00052 0.00006 0.00000 0.00006 2.03293 R19 2.58113 0.01189 -0.02971 0.00000 -0.02861 2.55252 R20 2.02647 0.00113 0.00008 0.00000 0.00008 2.02655 R21 1.95974 0.01682 -0.05980 0.00000 -0.05514 1.90459 A1 2.02812 0.00081 -0.01868 0.00000 -0.02557 2.00255 A2 2.14237 -0.00334 0.01897 0.00000 0.00886 2.15122 A3 1.75268 0.01199 0.13854 0.00000 0.14056 1.89324 A4 2.09535 0.00162 -0.01761 0.00000 -0.02046 2.07490 A5 1.81649 -0.00074 -0.01612 0.00000 -0.01779 1.79871 A6 1.56396 -0.00376 -0.00458 0.00000 -0.00398 1.55998 A7 1.78546 -0.00084 -0.00280 0.00000 -0.00565 1.77981 A8 2.08673 -0.00041 0.02283 0.00000 0.02356 2.11029 A9 2.13988 0.00014 -0.02292 0.00000 -0.02410 2.11578 A10 2.05572 0.00025 -0.00075 0.00000 -0.00123 2.05449 A11 1.80880 -0.00649 -0.03312 0.00000 -0.03469 1.77411 A12 1.88512 0.00417 -0.02047 0.00000 -0.01986 1.86527 A13 2.09967 0.00091 -0.01584 0.00000 -0.01826 2.08141 A14 2.14629 -0.00253 0.02213 0.00000 0.01465 2.16094 A15 1.81817 -0.00065 -0.00904 0.00000 -0.01213 1.80604 A16 1.65019 -0.00288 0.00258 0.00000 0.00267 1.65286 A17 2.02347 0.00086 -0.02032 0.00000 -0.02733 1.99614 A18 1.82086 -0.00057 -0.00461 0.00000 -0.00673 1.81413 A19 1.52635 -0.00186 -0.00421 0.00000 -0.00199 1.52436 A20 1.68579 0.00926 0.12199 0.00000 0.11948 1.80526 A21 1.81729 -0.00111 -0.01001 0.00000 -0.01388 1.80341 A22 1.82034 0.00020 -0.00648 0.00000 -0.00750 1.81285 A23 1.64216 0.00705 0.08249 0.00000 0.08242 1.72458 A24 1.55754 -0.00133 -0.00355 0.00000 -0.00346 1.55408 A25 1.62321 -0.00206 0.00568 0.00000 0.00805 1.63126 A26 2.05396 -0.00063 0.00297 0.00000 0.00259 2.05655 A27 2.10562 0.00012 -0.00993 0.00000 -0.01824 2.08738 A28 2.11652 0.00006 -0.00010 0.00000 0.00054 2.11706 A29 1.77157 -0.00902 -0.07048 0.00000 -0.07501 1.69655 A30 2.05929 -0.00004 0.00143 0.00000 0.00111 2.06040 A31 2.16206 0.00088 -0.00538 0.00000 -0.00753 2.15452 A32 2.05931 -0.00092 0.00146 0.00000 0.00126 2.06057 A33 1.81908 -0.00135 0.00053 0.00000 -0.00175 1.81733 A34 1.84744 -0.00083 -0.01374 0.00000 -0.01625 1.83120 A35 1.65198 -0.00378 0.01385 0.00000 0.01216 1.66415 A36 1.55524 -0.00245 -0.01546 0.00000 -0.01318 1.54206 A37 1.67441 0.01085 0.13749 0.00000 0.13681 1.81123 A38 2.09664 0.00094 -0.01869 0.00000 -0.02211 2.07454 A39 2.14609 -0.00251 0.02225 0.00000 0.01286 2.15896 A40 2.02323 0.00069 -0.02115 0.00000 -0.03012 1.99310 D1 -2.98213 0.00423 0.12159 0.00000 0.12519 -2.85693 D2 0.20491 0.00479 0.15525 0.00000 0.15936 0.36427 D3 -0.04726 -0.00095 -0.03508 0.00000 -0.03551 -0.08276 D4 3.13978 -0.00038 -0.00141 0.00000 -0.00134 3.13844 D5 1.95014 -0.00167 -0.06687 0.00000 -0.07145 1.87868 D6 -1.14601 -0.00111 -0.03320 0.00000 -0.03728 -1.18330 D7 -0.94116 0.00069 -0.01750 0.00000 -0.02041 -0.96157 D8 3.10701 0.00110 -0.00863 0.00000 -0.01023 3.09679 D9 -3.13454 -0.00042 0.01125 0.00000 0.01253 -3.12201 D10 0.91363 -0.00001 0.02013 0.00000 0.02271 0.93634 D11 -3.13204 0.00095 0.00841 0.00000 0.00851 -3.12353 D12 -0.17527 -0.00400 -0.13795 0.00000 -0.14164 -0.31691 D13 1.12117 0.00167 0.03094 0.00000 0.03618 1.15735 D14 1.58548 0.00473 0.01299 0.00000 0.01070 1.59618 D15 0.05423 0.00152 0.04131 0.00000 0.04098 0.09521 D16 3.01100 -0.00343 -0.10505 0.00000 -0.10917 2.90183 D17 -1.97575 0.00224 0.06385 0.00000 0.06865 -1.90710 D18 -1.51144 0.00530 0.04590 0.00000 0.04317 -1.46826 D19 2.09348 -0.00358 -0.01863 0.00000 -0.01850 2.07498 D20 -1.23293 -0.00853 -0.16499 0.00000 -0.16866 -1.40159 D21 0.06351 -0.00286 0.00390 0.00000 0.00916 0.07267 D22 0.52782 0.00020 -0.01405 0.00000 -0.01632 0.51150 D23 3.12055 0.00127 0.02089 0.00000 0.02158 -3.14105 D24 0.92704 0.00248 0.05361 0.00000 0.05146 0.97850 D25 -0.83442 -0.00024 -0.02131 0.00000 -0.02610 -0.86052 D26 -3.06162 -0.00015 0.00803 0.00000 0.00891 -3.05272 D27 -3.05073 -0.00067 0.00416 0.00000 0.00399 -3.04674 D28 1.00525 -0.00057 0.03350 0.00000 0.03899 1.04425 D29 0.58207 -0.00040 -0.04393 0.00000 -0.04020 0.54186 D30 2.17536 0.00176 -0.00465 0.00000 0.00005 2.17541 D31 -1.09232 -0.00226 -0.09953 0.00000 -0.09567 -1.18798 D32 1.97819 -0.00226 -0.06018 0.00000 -0.06491 1.91328 D33 -1.08535 -0.00101 -0.00243 0.00000 -0.00724 -1.09259 D34 1.52849 -0.00381 -0.04237 0.00000 -0.04026 1.48823 D35 -1.53505 -0.00256 0.01538 0.00000 0.01742 -1.51764 D36 -3.06958 0.00321 0.05659 0.00000 0.05789 -3.01169 D37 0.15006 0.00446 0.11434 0.00000 0.11557 0.26563 D38 -0.05864 -0.00100 -0.04167 0.00000 -0.04114 -0.09978 D39 -3.12218 0.00025 0.01608 0.00000 0.01653 -3.10565 D40 1.04424 0.00075 0.00611 0.00000 0.01183 1.05607 D41 1.50766 0.00412 -0.01150 0.00000 -0.01257 1.49508 D42 3.10764 -0.00084 -0.02308 0.00000 -0.02310 3.08453 D43 -0.24051 -0.00595 -0.18751 0.00000 -0.19267 -0.43318 D44 -2.01930 0.00196 0.06386 0.00000 0.06951 -1.94979 D45 -1.55588 0.00533 0.04626 0.00000 0.04511 -1.51077 D46 0.04409 0.00037 0.03468 0.00000 0.03458 0.07868 D47 2.97913 -0.00474 -0.12976 0.00000 -0.13498 2.84415 Item Value Threshold Converged? Maximum Force 0.024777 0.000450 NO RMS Force 0.006023 0.000300 NO Maximum Displacement 0.271605 0.001800 NO RMS Displacement 0.053931 0.001200 NO Predicted change in Energy=-1.367130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203599 0.059313 -0.033661 2 1 0 1.543192 -0.871529 -0.293117 3 1 0 1.967799 0.803730 0.065905 4 6 0 -0.078715 0.457710 -0.209590 5 1 0 -0.343532 1.500095 -0.174063 6 6 0 -1.075525 -0.437335 -0.343532 7 1 0 -2.076810 -0.087116 -0.498045 8 1 0 -0.931998 -1.402215 -0.584259 9 6 0 1.129131 -0.847603 1.969328 10 1 0 0.913846 0.108099 2.073237 11 1 0 2.142052 -1.153772 2.139735 12 6 0 0.129875 -1.749868 1.878894 13 1 0 0.388604 -2.794023 1.888914 14 6 0 -1.154099 -1.415786 1.625340 15 1 0 -1.880498 -2.197169 1.516558 16 1 0 -1.547995 -0.511504 1.832509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.024259 0.000000 3 H 1.071481 1.765129 0.000000 4 C 1.354253 2.098675 2.093764 0.000000 5 H 2.118769 3.032903 2.425853 1.076084 0.000000 6 C 2.353101 2.654947 3.312054 1.346357 2.078021 7 H 3.316350 3.709678 4.179774 2.091034 2.372437 8 H 2.645751 2.548128 3.701044 2.080334 2.989642 9 C 2.200002 2.300147 2.655802 2.812547 3.503506 10 H 2.127289 2.637305 2.371519 2.513703 2.927287 11 H 2.660060 2.521321 2.857087 3.612202 4.309849 12 C 2.843218 2.736161 3.631220 3.046092 3.873114 13 H 3.535823 3.128948 4.331402 3.898189 4.819891 14 C 3.238355 3.354411 4.135739 2.834326 3.520971 15 H 4.123899 4.093152 5.091088 3.643404 4.346289 16 H 3.373380 3.768732 4.148679 2.695983 3.086032 6 7 8 9 10 6 C 0.000000 7 H 1.071960 0.000000 8 H 1.004760 1.745712 0.000000 9 C 3.221514 4.116349 3.328161 0.000000 10 H 3.177399 3.948876 3.570780 0.985145 0.000000 11 H 4.127069 5.088657 4.114809 1.071814 1.762166 12 C 2.848668 3.644728 2.704729 1.349361 2.025937 13 H 3.561105 4.370719 3.130128 2.084082 2.955024 14 C 2.199999 2.669367 2.220775 2.377878 2.607534 15 H 2.684200 2.923950 2.438244 3.329294 3.665039 16 H 2.227977 2.427186 2.648317 2.701608 2.550004 11 12 13 14 15 11 H 0.000000 12 C 2.114764 0.000000 13 H 2.414108 1.075779 0.000000 14 C 3.346321 1.350737 2.085412 0.000000 15 H 4.202135 2.091163 2.375649 1.072403 0.000000 16 H 3.758104 2.085891 2.993909 1.007868 1.746954 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 -1.096295 -1.156217 0.279947 2 1 0 -0.711431 -1.252003 1.224305 3 1 0 -1.479080 -2.063510 -0.142389 4 6 0 -1.494412 0.027770 -0.243195 5 1 0 -2.122973 0.063091 -1.115904 6 6 0 -1.045934 1.196192 0.253124 7 1 0 -1.394698 2.115290 -0.174335 8 1 0 -0.626845 1.293936 1.161063 9 6 0 1.031732 -1.208335 -0.275746 10 1 0 0.511232 -1.213608 -1.112145 11 1 0 1.365340 -2.150228 0.111976 12 6 0 1.518598 -0.042817 0.198917 13 1 0 2.183683 -0.078967 1.043699 14 6 0 1.100364 1.168096 -0.229171 15 1 0 1.499492 2.047925 0.236281 16 1 0 0.690972 1.329943 -1.135814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8766418 3.5852061 2.2965017 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 230.9284008349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.572405990 A.U. after 13 cycles Convg = 0.8177D-08 -V/T = 1.9983 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 0.020778907 0.023488800 0.013741941 2 1 0.010075642 -0.033811384 -0.021595952 3 1 0.003759708 0.000650509 0.002681531 4 6 0.000801118 0.015625311 -0.012527756 5 1 0.003785470 -0.000006808 0.006870766 6 6 -0.040844682 0.019512565 0.013525483 7 1 -0.003686488 -0.000335343 0.002383056 8 1 0.014295992 -0.053019322 -0.029714832 9 6 0.034007001 -0.039165787 -0.015452797 10 1 -0.014037231 0.077272080 0.033399776 11 1 0.000883111 0.000767982 0.000942703 12 6 0.009680101 -0.027676763 0.004026043 13 1 0.000209867 -0.000928440 -0.004751175 14 6 -0.017654026 -0.029525852 -0.016972940 15 1 -0.002243610 -0.001178998 -0.002541432 16 1 -0.019810880 0.048331449 0.025985585 ------------------------------------------------------------------- Cartesian Forces: Max 0.077272080 RMS 0.023058216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.067455177 RMS 0.012700985 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01940 0.02285 0.02392 0.03067 0.03265 Eigenvalues --- 0.03740 0.04407 0.05054 0.05308 0.05735 Eigenvalues --- 0.05851 0.06074 0.06664 0.07616 0.08955 Eigenvalues --- 0.09182 0.10717 0.11360 0.12187 0.13433 Eigenvalues --- 0.13837 0.15351 0.15534 0.15560 0.15843 Eigenvalues --- 0.17316 0.30757 0.31264 0.32225 0.36518 Eigenvalues --- 0.36519 0.36923 0.36940 0.36940 0.36940 Eigenvalues --- 0.39963 0.41203 0.42931 0.46540 0.63010 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.57153894D-02 EMin= 1.94007812D-02 Quartic linear search produced a step of -0.00348. Iteration 1 RMS(Cart)= 0.03360926 RMS(Int)= 0.00139178 Iteration 2 RMS(Cart)= 0.00087582 RMS(Int)= 0.00076321 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00076321 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076321 Iteration 1 RMS(Cart)= 0.00032066 RMS(Int)= 0.00032053 Iteration 2 RMS(Cart)= 0.00015678 RMS(Int)= 0.00035834 Iteration 3 RMS(Cart)= 0.00007667 RMS(Int)= 0.00039959 Iteration 4 RMS(Cart)= 0.00003750 RMS(Int)= 0.00042362 Iteration 5 RMS(Cart)= 0.00001835 RMS(Int)= 0.00043613 Iteration 6 RMS(Cart)= 0.00000898 RMS(Int)= 0.00044242 Iteration 7 RMS(Cart)= 0.00000440 RMS(Int)= 0.00044554 Iteration 8 RMS(Cart)= 0.00000216 RMS(Int)= 0.00044708 Iteration 9 RMS(Cart)= 0.00000106 RMS(Int)= 0.00044783 Iteration 10 RMS(Cart)= 0.00000052 RMS(Int)= 0.00044820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93557 0.03360 0.00014 0.05161 0.05222 1.98779 R2 2.02481 0.00338 0.00000 0.00610 0.00610 2.03091 R3 2.55917 0.02905 0.00010 0.03760 0.03660 2.59577 R4 4.15740 -0.00270 0.00000 0.00000 0.00000 4.15740 R5 4.01999 0.00725 -0.00070 0.11935 0.12192 4.14192 R6 4.34665 0.00510 -0.00106 0.13637 0.13682 4.48347 R7 2.03350 -0.00071 0.00000 -0.00130 -0.00130 2.03221 R8 2.54425 0.04104 0.00011 0.04963 0.04983 2.59407 R9 4.75021 0.00480 -0.00049 0.07558 0.07678 4.82699 R10 2.02571 0.00299 0.00000 0.00543 0.00543 2.03114 R11 1.89872 0.05037 0.00020 0.08256 0.08312 1.98185 R12 4.15740 -0.00341 0.00000 0.00000 -0.00001 4.15739 R13 4.21027 0.00887 -0.00108 0.16004 0.16146 4.37173 R14 4.19666 0.00768 -0.00097 0.14910 0.15150 4.34815 R15 1.86166 0.06746 0.00026 0.10857 0.10933 1.97099 R16 2.02544 0.00077 0.00000 0.00128 0.00128 2.02672 R17 2.54992 0.03394 0.00011 0.04151 0.04155 2.59147 R18 2.03293 0.00091 0.00000 0.00182 0.00182 2.03475 R19 2.55252 0.03467 0.00010 0.04173 0.04167 2.59419 R20 2.02655 0.00264 0.00000 0.00483 0.00483 2.03138 R21 1.90459 0.04685 0.00019 0.07674 0.07754 1.98214 A1 2.00255 0.00333 0.00009 -0.00406 -0.00425 1.99829 A2 2.15122 -0.00672 -0.00003 -0.02238 -0.02273 2.12850 A3 1.89324 0.01537 -0.00049 0.08839 0.08634 1.97958 A4 2.07490 0.00321 0.00007 0.00980 0.00970 2.08460 A5 1.79871 0.00144 0.00006 -0.00869 -0.00846 1.79024 A6 1.55998 -0.00655 0.00001 -0.01880 -0.01773 1.54225 A7 1.77981 -0.00001 0.00002 -0.01047 -0.01084 1.76898 A8 2.11029 -0.00167 -0.00008 -0.00805 -0.00853 2.10176 A9 2.11578 0.00127 0.00008 0.00586 0.00614 2.12192 A10 2.05449 0.00038 0.00000 0.00094 0.00100 2.05550 A11 1.77411 -0.01013 0.00012 -0.05126 -0.05065 1.72346 A12 1.86527 0.00887 0.00007 0.01618 0.01512 1.88039 A13 2.08141 0.00184 0.00006 0.00378 0.00349 2.08490 A14 2.16094 -0.00582 -0.00005 -0.01840 -0.01846 2.14248 A15 1.80604 0.00161 0.00004 -0.00735 -0.00710 1.79894 A16 1.65286 -0.00397 -0.00001 -0.01298 -0.01197 1.64089 A17 1.99614 0.00331 0.00010 -0.00259 -0.00331 1.99284 A18 1.81413 0.00060 0.00002 -0.00862 -0.00879 1.80534 A19 1.52436 -0.00430 0.00001 -0.01227 -0.01168 1.51268 A20 1.80526 0.01095 -0.00042 0.07981 0.07699 1.88225 A21 1.80341 -0.00069 0.00005 -0.00674 -0.00694 1.79647 A22 1.81285 0.00233 0.00003 -0.00512 -0.00435 1.80849 A23 1.72458 0.00759 -0.00029 0.05814 0.05515 1.77973 A24 1.55408 -0.00271 0.00001 -0.00383 -0.00346 1.55062 A25 1.63126 -0.00336 -0.00003 -0.01181 -0.01069 1.62058 A26 2.05655 -0.00033 -0.00001 -0.00497 -0.00493 2.05162 A27 2.08738 -0.00003 0.00006 -0.00410 -0.00446 2.08292 A28 2.11706 0.00005 0.00000 -0.00026 -0.00052 2.11654 A29 1.69655 -0.01175 0.00026 -0.07110 -0.06862 1.62794 A30 2.06040 0.00047 0.00000 0.00163 0.00188 2.06228 A31 2.15452 0.00074 0.00003 0.00030 -0.00050 2.15402 A32 2.06057 -0.00125 0.00000 -0.00409 -0.00369 2.05688 A33 1.81733 -0.00077 0.00001 -0.01034 -0.01031 1.80702 A34 1.83120 0.00087 0.00006 -0.01254 -0.01252 1.81868 A35 1.66415 -0.00686 -0.00004 -0.01912 -0.01825 1.64589 A36 1.54206 -0.00469 0.00005 -0.01820 -0.01742 1.52464 A37 1.81123 0.01282 -0.00048 0.08840 0.08522 1.89645 A38 2.07454 0.00195 0.00008 -0.00001 -0.00022 2.07431 A39 2.15896 -0.00534 -0.00004 -0.01483 -0.01496 2.14399 A40 1.99310 0.00314 0.00010 -0.00365 -0.00410 1.98901 D1 -2.85693 -0.00020 -0.00044 0.03819 0.03685 -2.82009 D2 0.36427 -0.00003 -0.00056 0.05708 0.05553 0.41980 D3 -0.08276 0.00001 0.00012 -0.01644 -0.01571 -0.09847 D4 3.13844 0.00017 0.00000 0.00246 0.00298 3.14142 D5 1.87868 0.00323 0.00025 -0.02981 -0.02919 1.84949 D6 -1.18330 0.00340 0.00013 -0.01091 -0.01051 -1.19381 D7 -0.96157 0.00325 0.00007 0.00070 0.00075 -0.96082 D8 3.09679 0.00240 0.00004 0.00682 0.00679 3.10358 D9 -3.12201 -0.00088 -0.00004 -0.00216 -0.00207 -3.12408 D10 0.93634 -0.00173 -0.00008 0.00397 0.00398 0.94032 D11 -3.12353 0.00105 -0.00003 -0.00016 -0.00031 -3.12384 D12 -0.31691 -0.00074 0.00049 -0.06301 -0.06106 -0.37797 D13 1.15735 -0.00184 -0.00013 0.01407 0.01409 1.17143 D14 1.59618 0.00807 -0.00004 0.02091 0.01960 1.61577 D15 0.09521 0.00131 -0.00014 0.01856 0.01833 0.11354 D16 2.90183 -0.00049 0.00038 -0.04429 -0.04242 2.85941 D17 -1.90710 -0.00159 -0.00024 0.03279 0.03272 -1.87437 D18 -1.46826 0.00833 -0.00015 0.03963 0.03823 -1.43003 D19 2.07498 -0.00501 0.00006 -0.03411 -0.03426 2.04072 D20 -1.40159 -0.00680 0.00059 -0.09697 -0.09500 -1.49660 D21 0.07267 -0.00790 -0.00003 -0.01988 -0.01986 0.05281 D22 0.51150 0.00201 0.00006 -0.01305 -0.01435 0.49715 D23 -3.14105 0.00213 -0.00008 0.01533 0.01498 -3.12607 D24 0.97850 0.00279 -0.00018 0.03279 0.03242 1.01092 D25 -0.86052 0.00204 0.00009 -0.00590 -0.00583 -0.86635 D26 -3.05272 -0.00025 -0.00003 0.00564 0.00558 -3.04714 D27 -3.04674 -0.00109 -0.00001 -0.00266 -0.00242 -3.04916 D28 1.04425 -0.00338 -0.00014 0.00888 0.00898 1.05323 D29 0.54186 0.00321 0.00014 -0.00935 -0.00846 0.53340 D30 2.17541 0.00413 0.00000 0.01665 0.01624 2.19165 D31 -1.18798 0.00260 0.00033 -0.02933 -0.02790 -1.21588 D32 1.91328 0.00104 0.00023 -0.03997 -0.03975 1.87353 D33 -1.09259 0.00144 0.00003 -0.02068 -0.02052 -1.11311 D34 1.48823 -0.00514 0.00014 -0.03872 -0.03766 1.45058 D35 -1.51764 -0.00474 -0.00006 -0.01943 -0.01843 -1.53607 D36 -3.01169 0.00171 -0.00020 0.02123 0.01937 -2.99232 D37 0.26563 0.00211 -0.00040 0.04052 0.03859 0.30422 D38 -0.09978 0.00007 0.00014 -0.02702 -0.02706 -0.12684 D39 -3.10565 0.00047 -0.00006 -0.00773 -0.00784 -3.11349 D40 1.05607 -0.00219 -0.00004 0.01960 0.01916 1.07523 D41 1.49508 0.00840 0.00004 0.02750 0.02577 1.52086 D42 3.08453 -0.00057 0.00008 -0.00394 -0.00426 3.08027 D43 -0.43318 -0.00065 0.00067 -0.06370 -0.06172 -0.49490 D44 -1.94979 -0.00191 -0.00024 0.03848 0.03793 -1.91186 D45 -1.51077 0.00868 -0.00016 0.04637 0.04454 -1.46623 D46 0.07868 -0.00030 -0.00012 0.01494 0.01451 0.09318 D47 2.84415 -0.00038 0.00047 -0.04482 -0.04296 2.80119 Item Value Threshold Converged? Maximum Force 0.067869 0.000450 NO RMS Force 0.012806 0.000300 NO Maximum Displacement 0.148683 0.001800 NO RMS Displacement 0.033594 0.001200 NO Predicted change in Energy=-2.150532D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229010 0.055392 -0.034795 2 1 0 1.570291 -0.885480 -0.358471 3 1 0 1.999803 0.796852 0.070654 4 6 0 -0.073450 0.455573 -0.208829 5 1 0 -0.335755 1.496800 -0.149480 6 6 0 -1.092305 -0.453751 -0.348242 7 1 0 -2.096974 -0.102839 -0.499134 8 1 0 -0.931703 -1.442843 -0.657717 9 6 0 1.143507 -0.835694 1.974847 10 1 0 0.910726 0.168968 2.130804 11 1 0 2.157126 -1.142187 2.144787 12 6 0 0.129064 -1.753395 1.878261 13 1 0 0.389094 -2.798076 1.858203 14 6 0 -1.177399 -1.412806 1.629874 15 1 0 -1.904217 -2.196020 1.512205 16 1 0 -1.587892 -0.489470 1.911188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.051894 0.000000 3 H 1.074711 1.788538 0.000000 4 C 1.373621 2.126665 2.119661 0.000000 5 H 2.130563 3.058096 2.448106 1.075397 0.000000 6 C 2.397077 2.697390 3.361639 1.372724 2.101552 7 H 3.361967 3.752486 4.232929 2.119139 2.404786 8 H 2.702114 2.580732 3.760383 2.131216 3.042197 9 C 2.200002 2.372551 2.650358 2.813680 3.484468 10 H 2.191808 2.782693 2.413410 2.554335 2.918313 11 H 2.654463 2.583907 2.843704 3.614944 4.294458 12 C 2.853309 2.798818 3.642920 3.045734 3.858958 13 H 3.525788 3.157039 4.325878 3.882371 4.796057 14 C 3.273764 3.432403 4.172334 2.844358 3.512873 15 H 4.156823 4.158023 5.126083 3.653028 4.342602 16 H 3.466794 3.909258 4.232463 2.771482 3.124015 6 7 8 9 10 6 C 0.000000 7 H 1.074834 0.000000 8 H 1.048748 1.782868 0.000000 9 C 3.246765 4.142268 3.406687 0.000000 10 H 3.247396 4.004587 3.710569 1.043003 0.000000 11 H 4.153064 5.115460 4.181541 1.072492 1.809097 12 C 2.852742 3.651245 2.766379 1.371349 2.090514 13 H 3.543841 4.359115 3.148176 2.105632 3.024857 14 C 2.199994 2.663514 2.300943 2.416334 2.667060 15 H 2.675064 2.909304 2.494318 3.369443 3.728235 16 H 2.313419 2.493653 2.817584 2.753990 2.593234 11 12 13 14 15 11 H 0.000000 12 C 2.134864 0.000000 13 H 2.439269 1.076744 0.000000 14 C 3.384882 1.372787 2.103570 0.000000 15 H 4.243257 2.112853 2.396135 1.074958 0.000000 16 H 3.808643 2.132259 3.039892 1.048901 1.780889 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 -1.124083 -1.154787 0.279857 2 1 0 -0.794444 -1.246568 1.274540 3 1 0 -1.516341 -2.060705 -0.144937 4 6 0 -1.490294 0.055892 -0.255850 5 1 0 -2.090205 0.097767 -1.147384 6 6 0 -1.016003 1.239692 0.252123 7 1 0 -1.337855 2.168287 -0.183067 8 1 0 -0.642444 1.329263 1.227982 9 6 0 1.003005 -1.247920 -0.274063 10 1 0 0.500926 -1.244217 -1.188261 11 1 0 1.311860 -2.197038 0.118396 12 6 0 1.515905 -0.074176 0.215688 13 1 0 2.148690 -0.119988 1.085665 14 6 0 1.128904 1.164753 -0.231333 15 1 0 1.537033 2.038384 0.243783 16 1 0 0.778175 1.334097 -1.205245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6999031 3.5681380 2.2692238 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 228.1096225058 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.597127479 A.U. after 12 cycles Convg = 0.8980D-08 -V/T = 2.0010 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 0.006586285 0.004912834 0.005779666 2 1 0.002225824 -0.011811888 -0.011494576 3 1 0.000592729 -0.000333229 0.002186158 4 6 0.001112351 -0.003942517 -0.011778710 5 1 0.002497791 -0.000116685 0.007309935 6 6 -0.013556624 -0.003725621 0.010384279 7 1 -0.000771037 -0.000411212 0.002506744 8 1 0.007417153 -0.012328898 -0.015815052 9 6 0.002803166 0.001728841 -0.012255273 10 1 -0.001598472 0.017410810 0.023557258 11 1 0.000150926 0.000812834 0.000620069 12 6 0.006428670 -0.006865010 0.001400357 13 1 0.000593449 0.000469131 -0.004912864 14 6 -0.010146102 0.000550798 -0.009837963 15 1 -0.000403446 0.000198978 -0.001938232 16 1 -0.003932661 0.013450834 0.014288205 ------------------------------------------------------------------- Cartesian Forces: Max 0.023557258 RMS 0.008049386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012614398 RMS 0.004045558 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.47D-02 DEPred=-2.15D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 4.50D-01 DXNew= 8.4853D-01 1.3513D+00 Trust test= 1.15D+00 RLast= 4.50D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01787 0.02305 0.02388 0.03095 0.03294 Eigenvalues --- 0.03750 0.04495 0.05141 0.05379 0.05791 Eigenvalues --- 0.06020 0.06162 0.06697 0.07605 0.08760 Eigenvalues --- 0.09019 0.10630 0.11161 0.12199 0.13203 Eigenvalues --- 0.13494 0.14977 0.15367 0.15416 0.15783 Eigenvalues --- 0.17245 0.30538 0.30852 0.32052 0.36516 Eigenvalues --- 0.36519 0.36904 0.36940 0.36940 0.36940 Eigenvalues --- 0.39587 0.41247 0.43310 0.46470 0.57614 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.78951883D-02 EMin= 1.78682160D-02 Quartic linear search produced a step of 0.83872. Iteration 1 RMS(Cart)= 0.05560716 RMS(Int)= 0.02043809 Iteration 2 RMS(Cart)= 0.01535567 RMS(Int)= 0.00217873 Iteration 3 RMS(Cart)= 0.00012039 RMS(Int)= 0.00217431 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00217431 Iteration 1 RMS(Cart)= 0.00057745 RMS(Int)= 0.00055594 Iteration 2 RMS(Cart)= 0.00027669 RMS(Int)= 0.00062146 Iteration 3 RMS(Cart)= 0.00013258 RMS(Int)= 0.00069127 Iteration 4 RMS(Cart)= 0.00006353 RMS(Int)= 0.00073099 Iteration 5 RMS(Cart)= 0.00003044 RMS(Int)= 0.00075120 Iteration 6 RMS(Cart)= 0.00001459 RMS(Int)= 0.00076113 Iteration 7 RMS(Cart)= 0.00000699 RMS(Int)= 0.00076595 Iteration 8 RMS(Cart)= 0.00000335 RMS(Int)= 0.00076827 Iteration 9 RMS(Cart)= 0.00000161 RMS(Int)= 0.00076938 Iteration 10 RMS(Cart)= 0.00000077 RMS(Int)= 0.00076992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98779 0.01020 0.04380 -0.00841 0.03635 2.02414 R2 2.03091 0.00041 0.00512 -0.00182 0.00330 2.03421 R3 2.59577 0.00529 0.03070 -0.01688 0.01027 2.60604 R4 4.15740 -0.00652 0.00000 0.00000 0.00000 4.15740 R5 4.14192 0.00582 0.10226 0.19308 0.30081 4.44273 R6 4.48347 0.00406 0.11476 0.19061 0.30773 4.79120 R7 2.03221 -0.00032 -0.00109 -0.00046 -0.00155 2.03065 R8 2.59407 0.00988 0.04179 -0.01463 0.02781 2.62188 R9 4.82699 0.00380 0.06440 0.13164 0.19930 5.02630 R10 2.03114 0.00023 0.00455 -0.00191 0.00264 2.03378 R11 1.98185 0.01196 0.06972 -0.02619 0.04411 2.02595 R12 4.15739 -0.00844 -0.00001 0.00000 0.00000 4.15738 R13 4.37173 0.00511 0.13542 0.21260 0.35171 4.72343 R14 4.34815 0.00444 0.12706 0.20737 0.34020 4.68835 R15 1.97099 0.01261 0.09170 -0.04950 0.04311 2.01410 R16 2.02672 0.00001 0.00107 -0.00086 0.00021 2.02693 R17 2.59147 0.00684 0.03485 -0.02110 0.01310 2.60457 R18 2.03475 -0.00022 0.00153 -0.00192 -0.00039 2.03436 R19 2.59419 0.01049 0.03495 -0.00671 0.02775 2.62194 R20 2.03138 0.00034 0.00405 -0.00087 0.00318 2.03455 R21 1.98214 0.01178 0.06503 -0.02152 0.04508 2.02722 A1 1.99829 0.00215 -0.00357 -0.00331 -0.00809 1.99020 A2 2.12850 -0.00467 -0.01906 -0.01912 -0.04060 2.08789 A3 1.97958 0.00654 0.07241 0.08245 0.15170 2.13128 A4 2.08460 0.00204 0.00814 -0.00014 0.00648 2.09107 A5 1.79024 -0.00110 -0.00710 -0.02619 -0.03381 1.75643 A6 1.54225 -0.00309 -0.01487 -0.01595 -0.02753 1.51472 A7 1.76898 -0.00124 -0.00909 -0.01997 -0.03111 1.73786 A8 2.10176 -0.00252 -0.00716 -0.00708 -0.01524 2.08652 A9 2.12192 0.00205 0.00515 0.00352 0.00903 2.13095 A10 2.05550 0.00041 0.00084 -0.00038 -0.00070 2.05479 A11 1.72346 -0.00551 -0.04248 -0.06612 -0.10694 1.61652 A12 1.88039 0.00380 0.01268 -0.00166 0.00748 1.88787 A13 2.08490 0.00181 0.00293 0.00112 0.00210 2.08699 A14 2.14248 -0.00551 -0.01548 -0.02736 -0.04445 2.09804 A15 1.79894 -0.00095 -0.00596 -0.02144 -0.02799 1.77094 A16 1.64089 -0.00329 -0.01004 -0.02142 -0.02759 1.61330 A17 1.99284 0.00282 -0.00277 0.00141 -0.00534 1.98750 A18 1.80534 -0.00132 -0.00737 -0.02410 -0.03310 1.77224 A19 1.51268 -0.00140 -0.00980 -0.00660 -0.01502 1.49765 A20 1.88225 0.00788 0.06457 0.09620 0.15550 2.03775 A21 1.79647 -0.00116 -0.00582 -0.01571 -0.02368 1.77279 A22 1.80849 -0.00089 -0.00365 -0.02140 -0.02488 1.78361 A23 1.77973 0.00679 0.04625 0.08741 0.12819 1.90791 A24 1.55062 -0.00105 -0.00290 -0.00268 -0.00502 1.54561 A25 1.62058 -0.00334 -0.00897 -0.02097 -0.02687 1.59371 A26 2.05162 -0.00214 -0.00413 -0.01204 -0.01698 2.03464 A27 2.08292 0.00124 -0.00374 -0.00140 -0.00860 2.07432 A28 2.11654 0.00027 -0.00044 -0.00346 -0.00492 2.11162 A29 1.62794 -0.00764 -0.05755 -0.08506 -0.13831 1.48963 A30 2.06228 -0.00021 0.00158 0.00141 0.00386 2.06614 A31 2.15402 0.00063 -0.00042 -0.01013 -0.01394 2.14008 A32 2.05688 -0.00044 -0.00309 0.00439 0.00256 2.05945 A33 1.80702 -0.00147 -0.00865 -0.02104 -0.03104 1.77598 A34 1.81868 -0.00173 -0.01050 -0.03113 -0.04295 1.77573 A35 1.64589 -0.00417 -0.01531 -0.02301 -0.03485 1.61104 A36 1.52464 -0.00175 -0.01461 -0.01290 -0.02564 1.49900 A37 1.89645 0.00836 0.07147 0.09850 0.16405 2.06049 A38 2.07431 0.00183 -0.00019 0.00019 -0.00195 2.07237 A39 2.14399 -0.00485 -0.01255 -0.02432 -0.03860 2.10539 A40 1.98901 0.00231 -0.00344 -0.00133 -0.00765 1.98136 D1 -2.82009 0.00037 0.03090 0.02489 0.05395 -2.76613 D2 0.41980 0.00107 0.04657 0.07313 0.11758 0.53738 D3 -0.09847 -0.00042 -0.01317 -0.03866 -0.05024 -0.14871 D4 3.14142 0.00029 0.00250 0.00958 0.01339 -3.12838 D5 1.84949 -0.00172 -0.02448 -0.08463 -0.10975 1.73974 D6 -1.19381 -0.00102 -0.00881 -0.03639 -0.04612 -1.23992 D7 -0.96082 0.00041 0.00063 -0.01524 -0.01478 -0.97560 D8 3.10358 0.00107 0.00570 0.00628 0.01214 3.11572 D9 -3.12408 -0.00090 -0.00174 0.00325 0.00175 -3.12233 D10 0.94032 -0.00024 0.00334 0.02477 0.02866 0.96898 D11 -3.12384 0.00015 -0.00026 -0.00878 -0.00973 -3.13357 D12 -0.37797 -0.00185 -0.05121 -0.08306 -0.13175 -0.50973 D13 1.17143 0.00158 0.01181 0.03633 0.04995 1.22138 D14 1.61577 0.00351 0.01643 0.01081 0.02305 1.63882 D15 0.11354 0.00100 0.01537 0.03860 0.05360 0.16714 D16 2.85941 -0.00100 -0.03558 -0.03568 -0.06842 2.79098 D17 -1.87437 0.00243 0.02745 0.08371 0.11328 -1.76110 D18 -1.43003 0.00436 0.03207 0.05819 0.08638 -1.34365 D19 2.04072 -0.00309 -0.02873 -0.04548 -0.07395 1.96678 D20 -1.49660 -0.00509 -0.07968 -0.11977 -0.19597 -1.69256 D21 0.05281 -0.00166 -0.01665 -0.00038 -0.01427 0.03854 D22 0.49715 0.00027 -0.01203 -0.02590 -0.04117 0.45599 D23 -3.12607 0.00113 0.01257 0.01361 0.02720 -3.09886 D24 1.01092 0.00184 0.02719 0.04650 0.07293 1.08384 D25 -0.86635 0.00058 -0.00489 -0.02332 -0.02787 -0.89422 D26 -3.04714 0.00002 0.00468 0.00114 0.00590 -3.04123 D27 -3.04916 -0.00042 -0.00203 -0.00396 -0.00476 -3.05392 D28 1.05323 -0.00099 0.00753 0.02051 0.02902 1.08225 D29 0.53340 0.00060 -0.00710 -0.02492 -0.02722 0.50618 D30 2.19165 0.00251 0.01362 0.01626 0.03133 2.22299 D31 -1.21588 0.00003 -0.02340 -0.05279 -0.07137 -1.28725 D32 1.87353 -0.00227 -0.03334 -0.08992 -0.12520 1.74833 D33 -1.11311 -0.00207 -0.01721 -0.05710 -0.07595 -1.18906 D34 1.45058 -0.00348 -0.03158 -0.06716 -0.09602 1.35456 D35 -1.53607 -0.00328 -0.01546 -0.03434 -0.04676 -1.58283 D36 -2.99232 0.00271 0.01624 0.02193 0.03552 -2.95680 D37 0.30422 0.00290 0.03237 0.05475 0.08477 0.38899 D38 -0.12684 -0.00023 -0.02270 -0.05108 -0.07377 -0.20061 D39 -3.11349 -0.00004 -0.00657 -0.01827 -0.02451 -3.13800 D40 1.07523 0.00222 0.01607 0.05750 0.07439 1.14962 D41 1.52086 0.00411 0.02161 0.03081 0.04742 1.56828 D42 3.08027 -0.00005 -0.00357 0.00341 -0.00103 3.07924 D43 -0.49490 -0.00134 -0.05177 -0.06580 -0.11523 -0.61013 D44 -1.91186 0.00240 0.03181 0.09046 0.12334 -1.78852 D45 -1.46623 0.00428 0.03736 0.06377 0.09638 -1.36985 D46 0.09318 0.00012 0.01217 0.03637 0.04793 0.14111 D47 2.80119 -0.00117 -0.03603 -0.03284 -0.06627 2.73492 Item Value Threshold Converged? Maximum Force 0.013351 0.000450 NO RMS Force 0.003816 0.000300 NO Maximum Displacement 0.319174 0.001800 NO RMS Displacement 0.065664 0.001200 NO Predicted change in Energy=-1.299039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251124 0.017196 -0.050464 2 1 0 1.589623 -0.893963 -0.500493 3 1 0 2.022607 0.757462 0.074377 4 6 0 -0.059181 0.413851 -0.216477 5 1 0 -0.320893 1.447521 -0.083266 6 6 0 -1.092659 -0.499714 -0.365860 7 1 0 -2.099851 -0.145078 -0.500292 8 1 0 -0.906424 -1.456697 -0.811811 9 6 0 1.132062 -0.793513 1.991246 10 1 0 0.879770 0.205622 2.263353 11 1 0 2.146894 -1.095740 2.162295 12 6 0 0.123786 -1.726097 1.875823 13 1 0 0.394975 -2.762792 1.772624 14 6 0 -1.199028 -1.373337 1.650433 15 1 0 -1.926843 -2.154638 1.512576 16 1 0 -1.607035 -0.479057 2.080088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071129 0.000000 3 H 1.076459 1.801431 0.000000 4 C 1.379056 2.123580 2.129907 0.000000 5 H 2.125593 3.050688 2.448066 1.074576 0.000000 6 C 2.420741 2.714441 3.388094 1.387441 2.113577 7 H 3.384925 3.764711 4.259048 2.134781 2.423835 8 H 2.721584 2.577564 3.777174 2.138034 3.050919 9 C 2.200001 2.535392 2.621637 2.784031 3.381850 10 H 2.350990 3.058074 2.530261 2.659802 2.913851 11 H 2.633881 2.727948 2.794495 3.578294 4.195318 12 C 2.832056 2.913417 3.608156 2.998428 3.756011 13 H 3.432925 3.175967 4.233841 3.775426 4.656558 14 C 3.290878 3.554273 4.171713 2.824650 3.425504 15 H 4.154447 4.243498 5.113404 3.615926 4.254567 16 H 3.599249 4.129184 4.327373 2.909871 3.169537 6 7 8 9 10 6 C 0.000000 7 H 1.076232 0.000000 8 H 1.072088 1.800460 0.000000 9 C 3.254481 4.132008 3.528790 0.000000 10 H 3.361656 4.079077 3.925611 1.065816 0.000000 11 H 4.152290 5.101762 4.277656 1.072606 1.819164 12 C 2.829999 3.618025 2.890896 1.378279 2.110267 13 H 3.450752 4.271151 3.174717 2.114036 3.047510 14 C 2.199993 2.635473 2.480970 2.426176 2.681452 15 H 2.638780 2.849544 2.632708 3.382112 3.743203 16 H 2.499534 2.648163 3.132046 2.758519 2.585841 11 12 13 14 15 11 H 0.000000 12 C 2.138313 0.000000 13 H 2.449515 1.076536 0.000000 14 C 3.396213 1.387472 2.118103 0.000000 15 H 4.258959 2.126188 2.414190 1.076638 0.000000 16 H 3.805134 2.143029 3.052544 1.072758 1.797753 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 -1.154451 -1.139416 0.271641 2 1 0 -0.994724 -1.212562 1.328265 3 1 0 -1.530285 -2.042170 -0.178413 4 6 0 -1.457189 0.083606 -0.289038 5 1 0 -1.948191 0.121775 -1.244116 6 6 0 -0.985536 1.275249 0.242491 7 1 0 -1.253147 2.207610 -0.223731 8 1 0 -0.787822 1.356443 1.293057 9 6 0 0.974194 -1.272403 -0.267978 10 1 0 0.614935 -1.263926 -1.271384 11 1 0 1.239901 -2.228769 0.138529 12 6 0 1.483168 -0.108168 0.266022 13 1 0 1.999641 -0.160734 1.209114 14 6 0 1.159225 1.146411 -0.230132 15 1 0 1.546669 2.017066 0.270863 16 1 0 0.996554 1.293584 -1.280222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5834149 3.5914376 2.2843126 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 226.8863109532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.611011251 A.U. after 13 cycles Convg = 0.9625D-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 0.000876938 -0.002441266 0.000405917 2 1 -0.000532006 -0.003368119 0.003049169 3 1 -0.001271681 -0.000443348 0.001431934 4 6 -0.002139965 -0.003771138 -0.007119284 5 1 0.000950239 0.000136527 0.007285993 6 6 -0.001292602 -0.007886379 0.010705289 7 1 0.000901557 0.000103496 0.001724401 8 1 0.001934570 -0.000482984 0.000145586 9 6 -0.004913942 0.006374770 -0.010436347 10 1 0.001943450 0.001909234 0.010091095 11 1 0.000478142 0.000320199 -0.000093539 12 6 0.002427381 -0.000767638 -0.001082562 13 1 0.000649869 0.001010461 -0.004336449 14 6 -0.003118404 0.006750937 -0.009402563 15 1 0.000675773 0.000727458 -0.000835179 16 1 0.002430681 0.001827791 -0.001533460 ------------------------------------------------------------------- Cartesian Forces: Max 0.010705289 RMS 0.004106969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008946218 RMS 0.001867730 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.39D-02 DEPred=-1.30D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 9.25D-01 DXNew= 1.4270D+00 2.7758D+00 Trust test= 1.07D+00 RLast= 9.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01729 0.02347 0.02445 0.03170 0.03433 Eigenvalues --- 0.03811 0.04647 0.05268 0.05562 0.05932 Eigenvalues --- 0.06333 0.06588 0.06917 0.07760 0.08374 Eigenvalues --- 0.08719 0.10365 0.10648 0.12278 0.12719 Eigenvalues --- 0.13188 0.14469 0.15111 0.15211 0.15624 Eigenvalues --- 0.17158 0.29629 0.29970 0.31372 0.36512 Eigenvalues --- 0.36524 0.36874 0.36940 0.36940 0.36943 Eigenvalues --- 0.39489 0.41124 0.43351 0.46436 0.57600 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.38339979D-03 EMin= 1.72901732D-02 Quartic linear search produced a step of 0.22937. Iteration 1 RMS(Cart)= 0.02663694 RMS(Int)= 0.00074159 Iteration 2 RMS(Cart)= 0.00059158 RMS(Int)= 0.00050281 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00050281 Iteration 1 RMS(Cart)= 0.00007752 RMS(Int)= 0.00007383 Iteration 2 RMS(Cart)= 0.00003700 RMS(Int)= 0.00008253 Iteration 3 RMS(Cart)= 0.00001766 RMS(Int)= 0.00009176 Iteration 4 RMS(Cart)= 0.00000843 RMS(Int)= 0.00009698 Iteration 5 RMS(Cart)= 0.00000402 RMS(Int)= 0.00009962 Iteration 6 RMS(Cart)= 0.00000192 RMS(Int)= 0.00010092 Iteration 7 RMS(Cart)= 0.00000092 RMS(Int)= 0.00010154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02414 0.00116 0.00834 0.00044 0.00880 2.03294 R2 2.03421 -0.00105 0.00076 -0.00323 -0.00247 2.03174 R3 2.60604 -0.00117 0.00236 -0.00067 0.00092 2.60695 R4 4.15740 -0.00597 0.00000 0.00000 0.00000 4.15740 R5 4.44273 0.00204 0.06900 0.05216 0.12175 4.56448 R6 4.79120 -0.00291 0.07058 -0.02873 0.04228 4.83348 R7 2.03065 0.00080 -0.00036 0.00273 0.00237 2.03303 R8 2.62188 -0.00202 0.00638 -0.00467 0.00198 2.62387 R9 5.02630 0.00128 0.04571 0.04651 0.09268 5.11898 R10 2.03378 -0.00103 0.00061 -0.00312 -0.00251 2.03127 R11 2.02595 0.00032 0.01012 0.00040 0.01075 2.03670 R12 4.15738 -0.00895 0.00000 0.00000 0.00000 4.15738 R13 4.72343 -0.00319 0.08067 -0.01571 0.06539 4.78883 R14 4.68835 -0.00286 0.07803 -0.00042 0.07837 4.76672 R15 2.01410 0.00054 0.00989 0.00415 0.01459 2.02869 R16 2.02693 0.00035 0.00005 0.00123 0.00128 2.02821 R17 2.60457 -0.00182 0.00300 -0.00428 -0.00155 2.60302 R18 2.03436 -0.00039 -0.00009 -0.00109 -0.00118 2.03318 R19 2.62194 0.00008 0.00637 -0.00156 0.00454 2.62648 R20 2.03455 -0.00088 0.00073 -0.00273 -0.00200 2.03255 R21 2.02722 0.00007 0.01034 -0.00180 0.00887 2.03609 A1 1.99020 0.00090 -0.00186 0.00984 0.00795 1.99815 A2 2.08789 -0.00060 -0.00931 0.00621 -0.00364 2.08426 A3 2.13128 0.00115 0.03480 -0.02033 0.01376 2.14504 A4 2.09107 0.00004 0.00149 -0.00108 -0.00010 2.09098 A5 1.75643 -0.00129 -0.00775 -0.01088 -0.01891 1.73752 A6 1.51472 -0.00189 -0.00631 -0.01186 -0.01729 1.49743 A7 1.73786 -0.00043 -0.00714 -0.00261 -0.01040 1.72747 A8 2.08652 -0.00110 -0.00350 -0.00338 -0.00750 2.07901 A9 2.13095 -0.00011 0.00207 -0.00528 -0.00322 2.12773 A10 2.05479 0.00108 -0.00016 0.00335 0.00221 2.05700 A11 1.61652 -0.00285 -0.02453 -0.04013 -0.06421 1.55231 A12 1.88787 0.00128 0.00172 0.00309 0.00404 1.89191 A13 2.08699 0.00006 0.00048 -0.00077 -0.00088 2.08612 A14 2.09804 -0.00241 -0.01019 -0.00225 -0.01271 2.08532 A15 1.77094 -0.00066 -0.00642 -0.00819 -0.01509 1.75585 A16 1.61330 -0.00183 -0.00633 -0.02019 -0.02579 1.58751 A17 1.98750 0.00187 -0.00122 0.01336 0.01145 1.99895 A18 1.77224 -0.00106 -0.00759 -0.01158 -0.01968 1.75255 A19 1.49765 -0.00041 -0.00345 -0.00426 -0.00751 1.49014 A20 2.03775 0.00355 0.03567 0.00452 0.03926 2.07701 A21 1.77279 -0.00068 -0.00543 -0.00592 -0.01196 1.76083 A22 1.78361 -0.00190 -0.00571 -0.01352 -0.01982 1.76379 A23 1.90791 0.00430 0.02940 0.03039 0.05920 1.96711 A24 1.54561 -0.00077 -0.00115 -0.00810 -0.00921 1.53640 A25 1.59371 -0.00243 -0.00616 -0.01802 -0.02407 1.56964 A26 2.03464 -0.00177 -0.00389 -0.00864 -0.01274 2.02190 A27 2.07432 0.00120 -0.00197 0.01082 0.00804 2.08235 A28 2.11162 0.00019 -0.00113 -0.00397 -0.00552 2.10611 A29 1.48963 -0.00426 -0.03172 -0.02605 -0.05684 1.43279 A30 2.06614 -0.00003 0.00088 0.00192 0.00297 2.06910 A31 2.14008 -0.00004 -0.00320 -0.00940 -0.01369 2.12639 A32 2.05945 0.00005 0.00059 0.00432 0.00515 2.06459 A33 1.77598 -0.00057 -0.00712 -0.00951 -0.01735 1.75863 A34 1.77573 -0.00161 -0.00985 -0.01168 -0.02175 1.75398 A35 1.61104 -0.00171 -0.00799 -0.01743 -0.02480 1.58624 A36 1.49900 -0.00087 -0.00588 -0.00323 -0.00860 1.49040 A37 2.06049 0.00351 0.03763 -0.00456 0.03191 2.09240 A38 2.07237 0.00057 -0.00045 0.00862 0.00761 2.07998 A39 2.10539 -0.00257 -0.00885 -0.00808 -0.01729 2.08811 A40 1.98136 0.00173 -0.00175 0.01476 0.01261 1.99397 D1 -2.76613 -0.00159 0.01238 -0.06971 -0.05749 -2.82362 D2 0.53738 -0.00071 0.02697 -0.03093 -0.00425 0.53313 D3 -0.14871 -0.00061 -0.01152 -0.03500 -0.04614 -0.19485 D4 -3.12838 0.00027 0.00307 0.00378 0.00709 -3.12129 D5 1.73974 -0.00245 -0.02517 -0.05027 -0.07573 1.66402 D6 -1.23992 -0.00157 -0.01058 -0.01149 -0.02249 -1.26242 D7 -0.97560 -0.00061 -0.00339 -0.00576 -0.00894 -0.98454 D8 3.11572 0.00023 0.00278 0.00655 0.00942 3.12514 D9 -3.12233 -0.00009 0.00040 -0.00022 0.00029 -3.12204 D10 0.96898 0.00076 0.00657 0.01209 0.01865 0.98763 D11 -3.13357 -0.00027 -0.00223 -0.00856 -0.01104 3.13857 D12 -0.50973 -0.00078 -0.03022 0.01774 -0.01233 -0.52206 D13 1.22138 0.00146 0.01146 0.01156 0.02344 1.24482 D14 1.63882 0.00124 0.00529 0.00777 0.01219 1.65101 D15 0.16714 0.00079 0.01229 0.03012 0.04240 0.20954 D16 2.79098 0.00027 -0.01569 0.05643 0.04111 2.83210 D17 -1.76110 0.00251 0.02598 0.05025 0.07689 -1.68421 D18 -1.34365 0.00229 0.01981 0.04645 0.06563 -1.27802 D19 1.96678 -0.00141 -0.01696 -0.01537 -0.03206 1.93472 D20 -1.69256 -0.00193 -0.04495 0.01093 -0.03335 -1.72591 D21 0.03854 0.00031 -0.00327 0.00475 0.00242 0.04097 D22 0.45599 0.00009 -0.00944 0.00096 -0.00883 0.44715 D23 -3.09886 0.00039 0.00624 -0.01232 -0.00551 -3.10437 D24 1.08384 0.00008 0.01673 -0.00036 0.01623 1.10008 D25 -0.89422 -0.00082 -0.00639 -0.01807 -0.02395 -0.91817 D26 -3.04123 -0.00061 0.00135 -0.01936 -0.01799 -3.05923 D27 -3.05392 -0.00023 -0.00109 -0.00971 -0.01046 -3.06438 D28 1.08225 -0.00002 0.00666 -0.01100 -0.00450 1.07775 D29 0.50618 0.00059 -0.00624 0.00068 -0.00396 0.50222 D30 2.22299 0.00130 0.00719 0.00422 0.01203 2.23501 D31 -1.28725 0.00026 -0.01637 -0.00178 -0.01698 -1.30423 D32 1.74833 -0.00191 -0.02872 -0.04555 -0.07477 1.67356 D33 -1.18906 -0.00184 -0.01742 -0.02793 -0.04574 -1.23479 D34 1.35456 -0.00211 -0.02202 -0.04666 -0.06824 1.28632 D35 -1.58283 -0.00205 -0.01073 -0.02904 -0.03921 -1.62204 D36 -2.95680 0.00175 0.00815 -0.01925 -0.01139 -2.96820 D37 0.38899 0.00182 0.01944 -0.00163 0.01764 0.40663 D38 -0.20061 0.00025 -0.01692 -0.02633 -0.04319 -0.24380 D39 -3.13800 0.00031 -0.00562 -0.00872 -0.01415 3.13103 D40 1.14962 0.00253 0.01706 0.03256 0.04988 1.19949 D41 1.56828 0.00236 0.01088 0.02888 0.03880 1.60708 D42 3.07924 0.00043 -0.00024 0.01572 0.01517 3.09442 D43 -0.61013 0.00043 -0.02643 0.05136 0.02505 -0.58508 D44 -1.78852 0.00260 0.02829 0.05037 0.07907 -1.70944 D45 -1.36985 0.00243 0.02211 0.04669 0.06800 -1.30186 D46 0.14111 0.00051 0.01099 0.03353 0.04437 0.18548 D47 2.73492 0.00051 -0.01520 0.06917 0.05425 2.78917 Item Value Threshold Converged? Maximum Force 0.003862 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.138163 0.001800 NO RMS Displacement 0.026764 0.001200 NO Predicted change in Energy=-1.803564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250929 0.000530 -0.057981 2 1 0 1.587596 -0.913524 -0.514571 3 1 0 2.019441 0.739962 0.078326 4 6 0 -0.060436 0.396549 -0.221147 5 1 0 -0.325280 1.421729 -0.030682 6 6 0 -1.090431 -0.521519 -0.376600 7 1 0 -2.099084 -0.170461 -0.498218 8 1 0 -0.888037 -1.471767 -0.843144 9 6 0 1.122121 -0.775217 1.996678 10 1 0 0.868603 0.217525 2.317097 11 1 0 2.138823 -1.075597 2.164080 12 6 0 0.124700 -1.715644 1.861970 13 1 0 0.404076 -2.741871 1.699511 14 6 0 -1.201427 -1.353554 1.656961 15 1 0 -1.938956 -2.123240 1.513755 16 1 0 -1.583710 -0.452877 2.108119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075786 0.000000 3 H 1.075151 1.808876 0.000000 4 C 1.379541 2.125653 2.129203 0.000000 5 H 2.122495 3.057230 2.444260 1.075831 0.000000 6 C 2.419922 2.710081 3.386679 1.388490 2.116914 7 H 3.383139 3.760854 4.257173 2.134093 2.428999 8 H 2.712806 2.558976 3.767530 2.135979 3.057631 9 C 2.200000 2.557767 2.604041 2.773126 3.321405 10 H 2.415420 3.132821 2.570888 2.708846 2.896124 11 H 2.623730 2.739578 2.767829 3.562761 4.138287 12 C 2.810668 2.903689 3.577909 2.972375 3.691575 13 H 3.365517 3.105758 4.166631 3.708691 4.567395 14 C 3.284603 3.561998 4.153178 2.809272 3.364218 15 H 4.141994 4.244301 5.091884 3.589994 4.189992 16 H 3.596212 4.141000 4.304140 2.909874 3.110026 6 7 8 9 10 6 C 0.000000 7 H 1.074901 0.000000 8 H 1.077775 1.810802 0.000000 9 C 3.254566 4.119029 3.548311 0.000000 10 H 3.411745 4.108978 3.990816 1.073534 0.000000 11 H 4.146099 5.085957 4.285117 1.073282 1.819075 12 C 2.813125 3.592115 2.898751 1.377460 2.120772 13 H 3.387293 4.208085 3.122150 2.114622 3.058631 14 C 2.199993 2.617306 2.522442 2.418420 2.681249 15 H 2.618959 2.808384 2.661545 3.379434 3.742583 16 H 2.534139 2.671771 3.198758 2.727241 2.550873 11 12 13 14 15 11 H 0.000000 12 C 2.134859 0.000000 13 H 2.449825 1.075912 0.000000 14 C 3.389941 1.389875 2.122941 0.000000 15 H 4.260136 2.132150 2.430434 1.075580 0.000000 16 H 3.774674 2.138653 3.059045 1.077452 1.808198 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 -1.139038 -1.150569 0.270249 2 1 0 -1.001208 -1.214562 1.335249 3 1 0 -1.484813 -2.058775 -0.189699 4 6 0 -1.444788 0.067114 -0.301500 5 1 0 -1.867012 0.089713 -1.290756 6 6 0 -1.001023 1.265249 0.242054 7 1 0 -1.259712 2.192182 -0.236787 8 1 0 -0.844885 1.339465 1.305873 9 6 0 0.991521 -1.257078 -0.267684 10 1 0 0.693679 -1.263183 -1.299056 11 1 0 1.258174 -2.209994 0.147985 12 6 0 1.463718 -0.089866 0.290925 13 1 0 1.908824 -0.131449 1.269566 14 6 0 1.143883 1.156315 -0.234896 15 1 0 1.500098 2.041764 0.261052 16 1 0 1.011217 1.267848 -1.298317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685499 3.6204499 2.3074141 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 227.1041928544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.613434735 A.U. after 13 cycles Convg = 0.1297D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392946 -0.003197949 0.001739834 2 1 -0.000926388 -0.000382698 0.004688133 3 1 -0.000336835 -0.000203076 0.000744519 4 6 -0.002341793 -0.002896476 -0.004108718 5 1 0.000861430 -0.000642136 0.004386774 6 6 0.001531427 -0.006952921 0.010467136 7 1 0.000094194 -0.000263404 0.000690474 8 1 -0.000297229 0.002169514 0.003137227 9 6 -0.001963298 0.007289080 -0.008820460 10 1 0.001830201 -0.002648638 0.005156336 11 1 0.000502758 0.000354108 -0.000757038 12 6 -0.002150465 0.001092599 -0.000830930 13 1 0.000378374 0.000678316 -0.002392051 14 6 0.000961877 0.006122621 -0.009802549 15 1 0.000197260 0.000532064 -0.000237292 16 1 0.002051432 -0.001051005 -0.004061396 ------------------------------------------------------------------- Cartesian Forces: Max 0.010467136 RMS 0.003552895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007548630 RMS 0.001557473 Search for a local minimum. Step number 7 out of a maximum of 100 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= -2.42D-03 DEPred=-1.80D-03 R= 1.34D+00 SS= 1.41D+00 RLast= 3.52D-01 DXNew= 2.4000D+00 1.0561D+00 Trust test= 1.34D+00 RLast= 3.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01301 0.02324 0.02575 0.03039 0.03304 Eigenvalues --- 0.03877 0.04732 0.04928 0.05322 0.05778 Eigenvalues --- 0.06340 0.06745 0.06983 0.07787 0.08167 Eigenvalues --- 0.08632 0.10224 0.10415 0.12267 0.12571 Eigenvalues --- 0.12988 0.14603 0.15066 0.15119 0.15552 Eigenvalues --- 0.17148 0.29380 0.29766 0.31131 0.36513 Eigenvalues --- 0.36538 0.36919 0.36938 0.36940 0.36958 Eigenvalues --- 0.39984 0.41041 0.43271 0.46822 0.57734 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08721681D-03 EMin= 1.30121498D-02 Quartic linear search produced a step of 0.71876. Iteration 1 RMS(Cart)= 0.02593624 RMS(Int)= 0.00062337 Iteration 2 RMS(Cart)= 0.00054736 RMS(Int)= 0.00032474 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00032474 Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00001781 Iteration 2 RMS(Cart)= 0.00000865 RMS(Int)= 0.00001990 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00002218 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00002351 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00002421 Iteration 6 RMS(Cart)= 0.00000050 RMS(Int)= 0.00002456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03294 -0.00125 0.00633 -0.00713 -0.00107 2.03187 R2 2.03174 -0.00029 -0.00178 0.00027 -0.00151 2.03024 R3 2.60695 -0.00134 0.00066 -0.00057 -0.00016 2.60680 R4 4.15740 -0.00519 0.00000 0.00000 0.00000 4.15740 R5 4.56448 0.00036 0.08751 0.01314 0.10053 4.66501 R6 4.83348 -0.00364 0.03039 -0.05296 -0.02227 4.81121 R7 2.03303 -0.00005 0.00170 -0.00135 0.00035 2.03338 R8 2.62387 -0.00258 0.00142 -0.00482 -0.00327 2.62059 R9 5.11898 0.00053 0.06662 0.03163 0.09822 5.21720 R10 2.03127 -0.00025 -0.00181 0.00036 -0.00145 2.02982 R11 2.03670 -0.00227 0.00772 -0.00877 -0.00104 2.03566 R12 4.15738 -0.00755 0.00000 0.00000 0.00000 4.15738 R13 4.78883 -0.00425 0.04700 -0.04909 -0.00187 4.78696 R14 4.76672 -0.00412 0.05633 -0.03723 0.01943 4.78616 R15 2.02869 -0.00277 0.01048 -0.00738 0.00375 2.03244 R16 2.02821 0.00026 0.00092 0.00078 0.00170 2.02991 R17 2.60302 -0.00072 -0.00111 0.00280 0.00157 2.60459 R18 2.03318 -0.00019 -0.00085 -0.00026 -0.00111 2.03207 R19 2.62648 -0.00249 0.00326 -0.00710 -0.00412 2.62236 R20 2.03255 -0.00048 -0.00144 -0.00096 -0.00240 2.03015 R21 2.03609 -0.00209 0.00638 -0.00803 -0.00169 2.03440 A1 1.99815 0.00008 0.00571 0.00436 0.01010 2.00825 A2 2.08426 -0.00027 -0.00261 0.00357 0.00069 2.08494 A3 2.14504 0.00031 0.00989 -0.03168 -0.02229 2.12276 A4 2.09098 0.00037 -0.00007 0.00562 0.00518 2.09616 A5 1.73752 -0.00104 -0.01359 -0.00409 -0.01783 1.71969 A6 1.49743 -0.00095 -0.01243 -0.00359 -0.01546 1.48196 A7 1.72747 -0.00032 -0.00747 0.00395 -0.00374 1.72373 A8 2.07901 -0.00082 -0.00539 -0.00770 -0.01400 2.06502 A9 2.12773 0.00006 -0.00232 0.00234 -0.00022 2.12751 A10 2.05700 0.00065 0.00159 0.00193 0.00236 2.05936 A11 1.55231 -0.00147 -0.04615 -0.01417 -0.05997 1.49235 A12 1.89191 0.00076 0.00290 0.00264 0.00517 1.89708 A13 2.08612 0.00023 -0.00063 0.00620 0.00524 2.09135 A14 2.08532 -0.00109 -0.00914 0.00566 -0.00338 2.08194 A15 1.75585 -0.00055 -0.01084 -0.00453 -0.01576 1.74009 A16 1.58751 -0.00089 -0.01854 -0.00953 -0.02801 1.55950 A17 1.99895 0.00048 0.00823 0.00168 0.00987 2.00882 A18 1.75255 -0.00080 -0.01415 -0.00464 -0.01896 1.73359 A19 1.49014 -0.00035 -0.00540 -0.00230 -0.00756 1.48258 A20 2.07701 0.00216 0.02822 -0.01376 0.01399 2.09100 A21 1.76083 -0.00069 -0.00860 -0.00536 -0.01423 1.74660 A22 1.76379 -0.00183 -0.01425 -0.00667 -0.02155 1.74224 A23 1.96711 0.00332 0.04255 0.01346 0.05631 2.02342 A24 1.53640 -0.00073 -0.00662 -0.01009 -0.01667 1.51973 A25 1.56964 -0.00166 -0.01730 -0.00580 -0.02364 1.54600 A26 2.02190 -0.00113 -0.00916 -0.00145 -0.01045 2.01145 A27 2.08235 0.00010 0.00578 -0.00141 0.00426 2.08661 A28 2.10611 0.00075 -0.00397 0.00424 -0.00016 2.10595 A29 1.43279 -0.00295 -0.04085 -0.01000 -0.05024 1.38255 A30 2.06910 -0.00032 0.00213 -0.00361 -0.00150 2.06761 A31 2.12639 0.00073 -0.00984 0.00489 -0.00564 2.12076 A32 2.06459 -0.00041 0.00370 -0.00300 0.00067 2.06526 A33 1.75863 -0.00040 -0.01247 -0.00242 -0.01540 1.74323 A34 1.75398 -0.00105 -0.01563 -0.00234 -0.01779 1.73619 A35 1.58624 -0.00072 -0.01783 -0.00536 -0.02316 1.56308 A36 1.49040 -0.00054 -0.00618 0.00040 -0.00542 1.48499 A37 2.09240 0.00202 0.02294 -0.02241 -0.00019 2.09221 A38 2.07998 0.00031 0.00547 0.00716 0.01236 2.09234 A39 2.08811 -0.00114 -0.01243 0.00347 -0.00914 2.07897 A40 1.99397 0.00053 0.00906 0.00463 0.01364 2.00761 D1 -2.82362 -0.00090 -0.04132 -0.04858 -0.08972 -2.91334 D2 0.53313 -0.00041 -0.00306 -0.03007 -0.03326 0.49987 D3 -0.19485 -0.00047 -0.03317 -0.01797 -0.05077 -0.24562 D4 -3.12129 0.00001 0.00510 0.00054 0.00568 -3.11560 D5 1.66402 -0.00180 -0.05443 -0.01846 -0.07287 1.59115 D6 -1.26242 -0.00132 -0.01617 0.00005 -0.01642 -1.27883 D7 -0.98454 -0.00035 -0.00643 -0.00371 -0.00979 -0.99432 D8 3.12514 -0.00023 0.00677 -0.00387 0.00285 3.12800 D9 -3.12204 -0.00034 0.00021 -0.00962 -0.00906 -3.13110 D10 0.98763 -0.00022 0.01341 -0.00978 0.00358 0.99122 D11 3.13857 -0.00012 -0.00794 -0.00422 -0.01246 3.12611 D12 -0.52206 -0.00079 -0.00886 0.02513 0.01607 -0.50598 D13 1.24482 0.00112 0.01685 0.00200 0.01884 1.26366 D14 1.65101 0.00079 0.00876 0.00402 0.01255 1.66355 D15 0.20954 0.00053 0.03048 0.01521 0.04574 0.25529 D16 2.83210 -0.00013 0.02955 0.04457 0.07428 2.90638 D17 -1.68421 0.00178 0.05526 0.02144 0.07705 -1.60716 D18 -1.27802 0.00144 0.04717 0.02345 0.07076 -1.20727 D19 1.93472 -0.00053 -0.02304 0.00048 -0.02236 1.91236 D20 -1.72591 -0.00119 -0.02397 0.02984 0.00618 -1.71973 D21 0.04097 0.00071 0.00174 0.00671 0.00895 0.04992 D22 0.44715 0.00038 -0.00635 0.00872 0.00265 0.44981 D23 -3.10437 0.00049 -0.00396 -0.00536 -0.00907 -3.11344 D24 1.10008 0.00022 0.01167 -0.00260 0.00909 1.10917 D25 -0.91817 -0.00045 -0.01722 -0.00568 -0.02224 -0.94041 D26 -3.05923 -0.00029 -0.01293 -0.01172 -0.02453 -3.08376 D27 -3.06438 -0.00024 -0.00752 -0.00919 -0.01657 -3.08094 D28 1.07775 -0.00007 -0.00323 -0.01524 -0.01887 1.05889 D29 0.50222 0.00054 -0.00284 0.00337 0.00155 0.50377 D30 2.23501 0.00093 0.00864 -0.00214 0.00691 2.24193 D31 -1.30423 0.00036 -0.01220 0.00247 -0.00933 -1.31356 D32 1.67356 -0.00125 -0.05374 -0.01057 -0.06441 1.60915 D33 -1.23479 -0.00116 -0.03287 -0.00158 -0.03445 -1.26925 D34 1.28632 -0.00128 -0.04905 -0.01634 -0.06544 1.22087 D35 -1.62204 -0.00119 -0.02818 -0.00735 -0.03548 -1.65752 D36 -2.96820 0.00162 -0.00819 -0.00449 -0.01257 -2.98077 D37 0.40663 0.00171 0.01268 0.00451 0.01739 0.42402 D38 -0.24380 0.00057 -0.03104 -0.00105 -0.03200 -0.27580 D39 3.13103 0.00066 -0.01017 0.00794 -0.00203 3.12900 D40 1.19949 0.00185 0.03585 0.01045 0.04632 1.24581 D41 1.60708 0.00148 0.02789 0.01158 0.03937 1.64645 D42 3.09442 0.00044 0.01090 0.00882 0.01936 3.11378 D43 -0.58508 0.00000 0.01801 0.04140 0.05924 -0.52584 D44 -1.70944 0.00193 0.05683 0.01950 0.07652 -1.63292 D45 -1.30186 0.00156 0.04887 0.02063 0.06957 -1.23228 D46 0.18548 0.00052 0.03189 0.01787 0.04956 0.23504 D47 2.78917 0.00008 0.03899 0.05046 0.08944 2.87861 Item Value Threshold Converged? Maximum Force 0.002982 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.143260 0.001800 NO RMS Displacement 0.026066 0.001200 NO Predicted change in Energy=-1.097363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.246913 -0.007860 -0.062506 2 1 0 1.582428 -0.932240 -0.497310 3 1 0 2.013392 0.730381 0.084968 4 6 0 -0.066341 0.381453 -0.225915 5 1 0 -0.333615 1.393323 0.024086 6 6 0 -1.089213 -0.540739 -0.388380 7 1 0 -2.102228 -0.201049 -0.498736 8 1 0 -0.873652 -1.491529 -0.846582 9 6 0 1.118761 -0.761832 2.000287 10 1 0 0.868935 0.218068 2.366517 11 1 0 2.138527 -1.062251 2.154209 12 6 0 0.124372 -1.703526 1.845098 13 1 0 0.408134 -2.716830 1.623702 14 6 0 -1.200728 -1.335329 1.660074 15 1 0 -1.951033 -2.090635 1.516206 16 1 0 -1.555725 -0.418381 2.098435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075222 0.000000 3 H 1.074355 1.813583 0.000000 4 C 1.379458 2.125532 2.131593 0.000000 5 H 2.113973 3.057992 2.439598 1.076018 0.000000 6 C 2.418189 2.702370 3.386142 1.386759 2.116991 7 H 3.382952 3.756506 4.259882 2.135082 2.437900 8 H 2.704227 2.543054 3.760278 2.131910 3.061384 9 C 2.200003 2.545981 2.587568 2.769033 3.264883 10 H 2.468616 3.167615 2.603404 2.760823 2.883458 11 H 2.611616 2.712324 2.740610 3.551157 4.083963 12 C 2.788250 2.864906 3.548289 2.944930 3.621645 13 H 3.299297 3.010385 4.102172 3.639446 4.472395 14 C 3.274202 3.544396 4.132636 2.791259 3.297557 15 H 4.130029 4.228649 5.071808 3.563463 4.120731 16 H 3.562719 4.104868 4.255854 2.874126 3.013096 6 7 8 9 10 6 C 0.000000 7 H 1.074136 0.000000 8 H 1.077226 1.815416 0.000000 9 C 3.260331 4.115138 3.550610 0.000000 10 H 3.464042 4.148872 4.035262 1.075520 0.000000 11 H 4.141864 5.075804 4.273435 1.074182 1.815532 12 C 2.795226 3.564933 2.878565 1.378289 2.125742 13 H 3.320526 4.139543 3.040829 2.113959 3.062310 14 C 2.199993 2.599952 2.532726 2.413436 2.682463 15 H 2.602376 2.766475 2.665041 3.379895 3.742374 16 H 2.533151 2.662929 3.207802 2.698233 2.521093 11 12 13 14 15 11 H 0.000000 12 C 2.136259 0.000000 13 H 2.452209 1.075324 0.000000 14 C 3.386646 1.387694 2.120921 0.000000 15 H 4.264871 2.136664 2.443224 1.074311 0.000000 16 H 3.750357 2.130376 3.060225 1.076557 1.814302 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 -1.102885 -1.179391 0.266442 2 1 0 -0.953791 -1.235257 1.329810 3 1 0 -1.404349 -2.099151 -0.199820 4 6 0 -1.434522 0.029403 -0.309525 5 1 0 -1.786875 0.030766 -1.326216 6 6 0 -1.038835 1.237844 0.243833 7 1 0 -1.303583 2.159346 -0.240430 8 1 0 -0.892515 1.306972 1.308834 9 6 0 1.031658 -1.228937 -0.263918 10 1 0 0.793320 -1.256376 -1.312338 11 1 0 1.310562 -2.172365 0.167385 12 6 0 1.443800 -0.044961 0.308812 13 1 0 1.820431 -0.066533 1.315790 14 6 0 1.106185 1.183247 -0.241840 15 1 0 1.419897 2.090477 0.240510 16 1 0 0.964499 1.258892 -1.306348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5596026 3.6597638 2.3307905 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 227.5921637256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.614742284 A.U. after 12 cycles Convg = 0.7539D-08 -V/T = 2.0023 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 -0.000983970 -0.003673611 0.006238479 2 1 -0.000127766 0.000608239 0.002556946 3 1 -0.000036232 -0.000034563 -0.000164837 4 6 -0.001948136 -0.001458428 -0.001180702 5 1 0.000131251 -0.000104494 0.000554955 6 6 0.002423082 -0.004780322 0.011352249 7 1 -0.000114707 -0.000242895 -0.000048275 8 1 -0.001078083 0.002037186 0.002264820 9 6 -0.000013200 0.005985679 -0.009153013 10 1 0.001075868 -0.003047379 0.002244831 11 1 -0.000067488 -0.000045805 -0.001069078 12 6 -0.003145236 0.001207302 0.000166064 13 1 0.000207977 -0.000184182 -0.000116706 14 6 0.003402501 0.005306622 -0.011103050 15 1 -0.000077980 0.000102359 0.000144421 16 1 0.000352119 -0.001675707 -0.002687104 ------------------------------------------------------------------- Cartesian Forces: Max 0.011352249 RMS 0.003406531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006303172 RMS 0.001246756 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.31D-03 DEPred=-1.10D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 3.42D-01 DXNew= 2.4000D+00 1.0269D+00 Trust test= 1.19D+00 RLast= 3.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01207 0.02307 0.02531 0.02995 0.03349 Eigenvalues --- 0.03951 0.04553 0.04757 0.05307 0.05745 Eigenvalues --- 0.06307 0.06857 0.07003 0.07815 0.08075 Eigenvalues --- 0.08591 0.10133 0.10263 0.12296 0.12589 Eigenvalues --- 0.12865 0.14699 0.14965 0.15087 0.15505 Eigenvalues --- 0.17126 0.29330 0.29628 0.31036 0.36523 Eigenvalues --- 0.36538 0.36927 0.36940 0.36948 0.36958 Eigenvalues --- 0.39896 0.40937 0.43247 0.46610 0.55659 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.09876797D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.30323 -0.30323 Iteration 1 RMS(Cart)= 0.00950192 RMS(Int)= 0.00011009 Iteration 2 RMS(Cart)= 0.00006938 RMS(Int)= 0.00008166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008166 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000608 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000655 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03187 -0.00088 -0.00032 -0.00307 -0.00343 2.02845 R2 2.03024 -0.00007 -0.00046 -0.00018 -0.00064 2.02960 R3 2.60680 -0.00046 -0.00005 -0.00016 -0.00026 2.60654 R4 4.15740 -0.00493 0.00000 0.00000 0.00000 4.15741 R5 4.66501 -0.00089 0.03048 0.00240 0.03283 4.69783 R6 4.81121 -0.00294 -0.00675 -0.02313 -0.02985 4.78136 R7 2.03338 0.00000 0.00011 0.00021 0.00031 2.03369 R8 2.62059 -0.00235 -0.00099 -0.00512 -0.00612 2.61447 R9 5.21720 -0.00027 0.02978 0.02042 0.05014 5.26734 R10 2.02982 0.00004 -0.00044 0.00018 -0.00026 2.02957 R11 2.03566 -0.00164 -0.00031 -0.00514 -0.00548 2.03019 R12 4.15738 -0.00630 0.00000 0.00000 0.00000 4.15738 R13 4.78696 -0.00362 -0.00057 -0.02487 -0.02539 4.76157 R14 4.78616 -0.00381 0.00589 -0.02056 -0.01456 4.77159 R15 2.03244 -0.00226 0.00114 -0.00465 -0.00334 2.02910 R16 2.02991 -0.00020 0.00052 -0.00085 -0.00033 2.02958 R17 2.60459 -0.00029 0.00047 0.00089 0.00137 2.60596 R18 2.03207 0.00025 -0.00034 0.00103 0.00069 2.03276 R19 2.62236 -0.00262 -0.00125 -0.00529 -0.00659 2.61578 R20 2.03015 -0.00004 -0.00073 0.00011 -0.00061 2.02954 R21 2.03440 -0.00143 -0.00051 -0.00439 -0.00491 2.02949 A1 2.00825 -0.00042 0.00306 -0.00096 0.00205 2.01030 A2 2.08494 -0.00006 0.00021 0.00336 0.00343 2.08837 A3 2.12276 0.00064 -0.00676 -0.01406 -0.02091 2.10185 A4 2.09616 0.00015 0.00157 -0.00051 0.00095 2.09711 A5 1.71969 -0.00035 -0.00541 0.00291 -0.00253 1.71716 A6 1.48196 -0.00018 -0.00469 0.00134 -0.00323 1.47874 A7 1.72373 -0.00004 -0.00113 0.00486 0.00373 1.72746 A8 2.06502 0.00013 -0.00424 -0.00023 -0.00470 2.06032 A9 2.12751 -0.00032 -0.00007 -0.00118 -0.00133 2.12618 A10 2.05936 0.00017 0.00072 0.00149 0.00196 2.06132 A11 1.49235 -0.00012 -0.01818 0.00632 -0.01176 1.48059 A12 1.89708 0.00029 0.00157 -0.00060 0.00086 1.89794 A13 2.09135 0.00002 0.00159 0.00124 0.00274 2.09409 A14 2.08194 -0.00027 -0.00102 0.00514 0.00408 2.08602 A15 1.74009 -0.00018 -0.00478 0.00062 -0.00423 1.73586 A16 1.55950 -0.00013 -0.00849 0.00099 -0.00751 1.55200 A17 2.00882 -0.00023 0.00299 -0.00243 0.00048 2.00929 A18 1.73359 -0.00031 -0.00575 0.00089 -0.00487 1.72872 A19 1.48258 -0.00033 -0.00229 -0.00079 -0.00301 1.47958 A20 2.09100 0.00150 0.00424 -0.00866 -0.00450 2.08650 A21 1.74660 -0.00050 -0.00431 -0.00208 -0.00649 1.74012 A22 1.74224 -0.00113 -0.00653 0.00121 -0.00545 1.73679 A23 2.02342 0.00253 0.01707 0.00428 0.02143 2.04485 A24 1.51973 -0.00069 -0.00505 -0.00707 -0.01211 1.50762 A25 1.54600 -0.00086 -0.00717 0.00349 -0.00379 1.54221 A26 2.01145 -0.00038 -0.00317 0.00217 -0.00093 2.01052 A27 2.08661 -0.00039 0.00129 -0.00086 0.00040 2.08701 A28 2.10595 0.00043 -0.00005 -0.00190 -0.00206 2.10388 A29 1.38255 -0.00199 -0.01524 -0.00406 -0.01920 1.36335 A30 2.06761 -0.00029 -0.00045 -0.00238 -0.00286 2.06475 A31 2.12076 0.00064 -0.00171 0.00360 0.00177 2.12253 A32 2.06526 -0.00036 0.00020 -0.00142 -0.00126 2.06400 A33 1.74323 -0.00009 -0.00467 0.00302 -0.00174 1.74149 A34 1.73619 -0.00037 -0.00540 0.00203 -0.00333 1.73286 A35 1.56308 -0.00020 -0.00702 0.00267 -0.00435 1.55872 A36 1.48499 -0.00030 -0.00164 0.00094 -0.00064 1.48435 A37 2.09221 0.00151 -0.00006 -0.01202 -0.01220 2.08001 A38 2.09234 -0.00022 0.00375 -0.00114 0.00254 2.09487 A39 2.07897 0.00009 -0.00277 0.00742 0.00452 2.08348 A40 2.00761 -0.00040 0.00414 -0.00271 0.00129 2.00890 D1 -2.91334 0.00049 -0.02721 -0.00634 -0.03348 -2.94682 D2 0.49987 0.00058 -0.01009 -0.00696 -0.01708 0.48278 D3 -0.24562 -0.00040 -0.01540 -0.00210 -0.01740 -0.26302 D4 -3.11560 -0.00031 0.00172 -0.00272 -0.00100 -3.11660 D5 1.59115 -0.00080 -0.02210 0.00435 -0.01773 1.57342 D6 -1.27883 -0.00072 -0.00498 0.00373 -0.00133 -1.28016 D7 -0.99432 -0.00036 -0.00297 -0.00813 -0.01103 -1.00535 D8 3.12800 -0.00028 0.00087 -0.00583 -0.00499 3.12300 D9 -3.13110 -0.00040 -0.00275 -0.00975 -0.01235 3.13974 D10 0.99122 -0.00033 0.00109 -0.00744 -0.00631 0.98490 D11 3.12611 0.00005 -0.00378 -0.00031 -0.00421 3.12190 D12 -0.50598 -0.00111 0.00487 0.00798 0.01282 -0.49317 D13 1.26366 0.00054 0.00571 -0.00223 0.00346 1.26713 D14 1.66355 0.00051 0.00380 0.00012 0.00385 1.66740 D15 0.25529 0.00015 0.01387 -0.00068 0.01319 0.26848 D16 2.90638 -0.00101 0.02253 0.00762 0.03022 2.93660 D17 -1.60716 0.00063 0.02337 -0.00259 0.02086 -1.58629 D18 -1.20727 0.00060 0.02146 -0.00025 0.02125 -1.18602 D19 1.91236 0.00023 -0.00678 0.00712 0.00036 1.91272 D20 -1.71973 -0.00093 0.00187 0.01541 0.01739 -1.70234 D21 0.04992 0.00071 0.00271 0.00520 0.00803 0.05795 D22 0.44981 0.00068 0.00080 0.00755 0.00842 0.45822 D23 -3.11344 0.00036 -0.00275 -0.00167 -0.00441 -3.11786 D24 1.10917 0.00019 0.00276 -0.00536 -0.00258 1.10659 D25 -0.94041 -0.00044 -0.00674 -0.00178 -0.00841 -0.94882 D26 -3.08376 -0.00007 -0.00744 -0.00216 -0.00953 -3.09329 D27 -3.08094 -0.00032 -0.00502 -0.00356 -0.00856 -3.08950 D28 1.05889 0.00006 -0.00572 -0.00393 -0.00967 1.04922 D29 0.50377 0.00050 0.00047 0.00416 0.00491 0.50868 D30 2.24193 0.00084 0.00210 -0.00101 0.00124 2.24316 D31 -1.31356 0.00010 -0.00283 -0.00290 -0.00564 -1.31920 D32 1.60915 -0.00052 -0.01953 0.00844 -0.01113 1.59801 D33 -1.26925 -0.00042 -0.01045 0.00956 -0.00091 -1.27016 D34 1.22087 -0.00066 -0.01984 0.00484 -0.01500 1.20587 D35 -1.65752 -0.00055 -0.01076 0.00596 -0.00478 -1.66230 D36 -2.98077 0.00168 -0.00381 0.01188 0.00814 -2.97263 D37 0.42402 0.00179 0.00527 0.01300 0.01836 0.44238 D38 -0.27580 0.00069 -0.00970 0.01087 0.00120 -0.27459 D39 3.12900 0.00079 -0.00062 0.01199 0.01142 3.14042 D40 1.24581 0.00087 0.01405 -0.00476 0.00931 1.25512 D41 1.64645 0.00074 0.01194 -0.00344 0.00850 1.65495 D42 3.11378 0.00029 0.00587 -0.00073 0.00506 3.11884 D43 -0.52584 -0.00098 0.01796 0.00647 0.02444 -0.50140 D44 -1.63292 0.00096 0.02320 -0.00350 0.01976 -1.61317 D45 -1.23228 0.00083 0.02110 -0.00218 0.01895 -1.21333 D46 0.23504 0.00038 0.01503 0.00053 0.01551 0.25055 D47 2.87861 -0.00089 0.02712 0.00773 0.03489 2.91350 Item Value Threshold Converged? Maximum Force 0.002807 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.038544 0.001800 NO RMS Displacement 0.009504 0.001200 NO Predicted change in Energy=-2.044246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242796 -0.006659 -0.062448 2 1 0 1.580630 -0.935522 -0.481120 3 1 0 2.007524 0.732745 0.085820 4 6 0 -0.071046 0.379023 -0.228577 5 1 0 -0.340061 1.386664 0.036870 6 6 0 -1.087430 -0.545165 -0.392787 7 1 0 -2.102822 -0.212602 -0.501679 8 1 0 -0.869397 -1.498298 -0.837959 9 6 0 1.120982 -0.760454 2.000796 10 1 0 0.877904 0.211538 2.386914 11 1 0 2.140670 -1.066647 2.142114 12 6 0 0.123061 -1.698868 1.841996 13 1 0 0.406188 -2.709537 1.606428 14 6 0 -1.198334 -1.329060 1.659816 15 1 0 -1.952110 -2.080781 1.517743 16 1 0 -1.549628 -0.405353 2.080226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073408 0.000000 3 H 1.074016 1.812946 0.000000 4 C 1.379322 2.125992 2.131764 0.000000 5 H 2.111078 3.057763 2.437450 1.076184 0.000000 6 C 2.414346 2.697912 3.382434 1.383519 2.115450 7 H 3.380606 3.753779 4.258377 2.133710 2.440289 8 H 2.699585 2.539032 3.756007 2.129095 3.060805 9 C 2.200005 2.530185 2.585098 2.772985 3.256036 10 H 2.485986 3.167837 2.615862 2.787355 2.896043 11 H 2.605733 2.685553 2.735669 3.549905 4.074901 12 C 2.782854 2.846765 3.542328 2.939826 3.604645 13 H 3.284906 2.980655 4.089722 3.624113 4.449636 14 C 3.267116 3.530032 4.123837 2.784664 3.278070 15 H 4.123882 4.217502 5.064092 3.555091 4.100592 16 H 3.542264 4.079226 4.233940 2.851669 2.974840 6 7 8 9 10 6 C 0.000000 7 H 1.074000 0.000000 8 H 1.074328 1.813129 0.000000 9 C 3.263843 4.117697 3.544651 0.000000 10 H 3.487388 4.172360 4.046777 1.073751 0.000000 11 H 4.137426 5.072106 4.257659 1.074007 1.813357 12 C 2.791160 3.557576 2.864849 1.379015 2.125176 13 H 3.303371 4.119942 3.011519 2.113145 3.060123 14 C 2.199993 2.595502 2.525019 2.412220 2.685680 15 H 2.599214 2.755153 2.657233 3.379422 3.744217 16 H 2.519715 2.647528 3.189521 2.695285 2.523395 11 12 13 14 15 11 H 0.000000 12 C 2.135537 0.000000 13 H 2.448362 1.075688 0.000000 14 C 3.383848 1.384209 2.117323 0.000000 15 H 4.262529 2.134791 2.442287 1.073987 0.000000 16 H 3.749592 2.127868 3.059242 1.073958 1.812578 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 -1.078442 -1.198003 0.263911 2 1 0 -0.914347 -1.253037 1.323273 3 1 0 -1.360171 -2.123002 -0.203546 4 6 0 -1.433827 0.004825 -0.310056 5 1 0 -1.768969 -0.001905 -1.332703 6 6 0 -1.064269 1.216240 0.246742 7 1 0 -1.341682 2.135220 -0.234916 8 1 0 -0.909267 1.285941 1.307542 9 6 0 1.057981 -1.210878 -0.261019 10 1 0 0.843239 -1.252113 -1.312269 11 1 0 1.347912 -2.144662 0.183366 12 6 0 1.439954 -0.014828 0.309282 13 1 0 1.801734 -0.025356 1.322253 14 6 0 1.079912 1.201192 -0.245424 15 1 0 1.373635 2.117517 0.231568 16 1 0 0.920067 1.270102 -1.305183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5651040 3.6702738 2.3369581 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 227.8430139524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.615008808 A.U. after 11 cycles Convg = 0.6798D-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 -0.000284468 -0.003411322 0.009058571 2 1 0.000228991 0.000177810 0.000663273 3 1 0.000149385 0.000070864 -0.000314685 4 6 -0.000885041 -0.000457958 0.000026028 5 1 -0.000106032 0.000092776 -0.000844046 6 6 0.000348739 -0.004047188 0.011617491 7 1 -0.000168532 -0.000127492 -0.000073330 8 1 -0.000479352 0.000647777 0.000650778 9 6 0.000390224 0.004919275 -0.010170311 10 1 0.000642316 -0.001414037 0.001772153 11 1 0.000038376 -0.000133211 -0.000705982 12 6 -0.001532553 0.000268794 0.000070319 13 1 0.000017915 -0.000216878 0.000532052 14 6 0.002000902 0.004274733 -0.011531483 15 1 -0.000180718 -0.000056454 0.000058389 16 1 -0.000180151 -0.000587489 -0.000809218 ------------------------------------------------------------------- Cartesian Forces: Max 0.011617491 RMS 0.003359314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006146293 RMS 0.001115126 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.67D-04 DEPred=-2.04D-04 R= 1.30D+00 SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.4000D+00 3.8992D-01 Trust test= 1.30D+00 RLast= 1.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01189 0.02148 0.02549 0.03150 0.03308 Eigenvalues --- 0.03900 0.04043 0.04756 0.05291 0.05720 Eigenvalues --- 0.06247 0.06908 0.06977 0.07831 0.08067 Eigenvalues --- 0.08585 0.10101 0.10247 0.12317 0.12637 Eigenvalues --- 0.12832 0.14400 0.14918 0.15054 0.15516 Eigenvalues --- 0.17074 0.29394 0.29683 0.30976 0.36509 Eigenvalues --- 0.36540 0.36920 0.36940 0.36946 0.36953 Eigenvalues --- 0.39495 0.40916 0.43096 0.46076 0.55209 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.16289217D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72222 -0.89068 0.16846 Iteration 1 RMS(Cart)= 0.00635094 RMS(Int)= 0.00005442 Iteration 2 RMS(Cart)= 0.00003575 RMS(Int)= 0.00003565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003565 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02845 0.00013 -0.00230 0.00037 -0.00188 2.02657 R2 2.02960 0.00011 -0.00021 0.00044 0.00023 2.02983 R3 2.60654 0.00063 -0.00016 0.00180 0.00166 2.60820 R4 4.15741 -0.00531 0.00000 0.00000 0.00000 4.15740 R5 4.69783 -0.00131 0.00677 0.01342 0.02023 4.71806 R6 4.78136 -0.00237 -0.01781 0.00001 -0.01781 4.76354 R7 2.03369 -0.00009 0.00017 -0.00042 -0.00025 2.03344 R8 2.61447 -0.00048 -0.00387 0.00066 -0.00323 2.61124 R9 5.26734 -0.00064 0.01967 0.02215 0.04179 5.30912 R10 2.02957 0.00013 0.00006 0.00030 0.00036 2.02993 R11 2.03019 -0.00002 -0.00378 0.00029 -0.00350 2.02669 R12 4.15738 -0.00615 0.00000 0.00000 0.00000 4.15738 R13 4.76157 -0.00276 -0.01802 -0.00001 -0.01802 4.74355 R14 4.77159 -0.00311 -0.01379 0.00115 -0.01264 4.75896 R15 2.02910 -0.00056 -0.00305 -0.00036 -0.00346 2.02564 R16 2.02958 -0.00002 -0.00053 0.00052 0.00000 2.02958 R17 2.60596 0.00044 0.00073 0.00186 0.00261 2.60857 R18 2.03276 0.00009 0.00068 -0.00025 0.00044 2.03320 R19 2.61578 -0.00079 -0.00406 0.00000 -0.00403 2.61174 R20 2.02954 0.00016 -0.00004 0.00047 0.00043 2.02997 R21 2.02949 -0.00001 -0.00326 0.00042 -0.00283 2.02666 A1 2.01030 -0.00028 -0.00022 -0.00089 -0.00108 2.00922 A2 2.08837 -0.00043 0.00236 -0.00070 0.00170 2.09007 A3 2.10185 0.00130 -0.01135 -0.00200 -0.01333 2.08852 A4 2.09711 0.00015 -0.00018 0.00043 0.00027 2.09738 A5 1.71716 -0.00003 0.00117 0.00213 0.00329 1.72045 A6 1.47874 -0.00007 0.00028 0.00049 0.00075 1.47949 A7 1.72746 -0.00005 0.00332 0.00056 0.00388 1.73134 A8 2.06032 0.00038 -0.00103 -0.00111 -0.00202 2.05830 A9 2.12618 -0.00023 -0.00092 0.00221 0.00132 2.12750 A10 2.06132 -0.00013 0.00102 -0.00045 0.00070 2.06202 A11 1.48059 0.00014 0.00161 0.00434 0.00592 1.48651 A12 1.89794 0.00037 -0.00025 -0.00020 -0.00044 1.89750 A13 2.09409 0.00005 0.00110 0.00094 0.00207 2.09616 A14 2.08602 -0.00046 0.00351 -0.00047 0.00302 2.08904 A15 1.73586 -0.00008 -0.00040 0.00018 -0.00020 1.73566 A16 1.55200 -0.00016 -0.00070 0.00022 -0.00047 1.55152 A17 2.00929 -0.00011 -0.00132 -0.00044 -0.00179 2.00750 A18 1.72872 -0.00016 -0.00032 -0.00084 -0.00116 1.72756 A19 1.47958 -0.00028 -0.00090 -0.00066 -0.00157 1.47800 A20 2.08650 0.00162 -0.00561 0.00068 -0.00490 2.08160 A21 1.74012 -0.00044 -0.00229 -0.00214 -0.00442 1.73570 A22 1.73679 -0.00067 -0.00031 0.00046 0.00016 1.73695 A23 2.04485 0.00228 0.00599 0.00736 0.01326 2.05811 A24 1.50762 -0.00060 -0.00594 -0.00445 -0.01039 1.49723 A25 1.54221 -0.00066 0.00125 0.00184 0.00313 1.54534 A26 2.01052 -0.00035 0.00109 -0.00151 -0.00046 2.01006 A27 2.08701 -0.00030 -0.00043 0.00136 0.00091 2.08792 A28 2.10388 0.00025 -0.00146 -0.00222 -0.00363 2.10025 A29 1.36335 -0.00183 -0.00540 -0.00911 -0.01459 1.34876 A30 2.06475 -0.00018 -0.00181 -0.00067 -0.00246 2.06229 A31 2.12253 0.00054 0.00223 0.00197 0.00427 2.12680 A32 2.06400 -0.00034 -0.00102 -0.00085 -0.00187 2.06214 A33 1.74149 -0.00015 0.00134 -0.00064 0.00074 1.74223 A34 1.73286 -0.00018 0.00059 -0.00059 -0.00003 1.73283 A35 1.55872 -0.00038 0.00076 -0.00064 0.00012 1.55885 A36 1.48435 -0.00026 0.00045 -0.00029 0.00013 1.48448 A37 2.08001 0.00184 -0.00878 -0.00018 -0.00889 2.07113 A38 2.09487 -0.00013 -0.00025 0.00076 0.00054 2.09541 A39 2.08348 -0.00012 0.00480 0.00031 0.00514 2.08863 A40 2.00890 -0.00031 -0.00137 -0.00046 -0.00185 2.00705 D1 -2.94682 0.00114 -0.00907 0.00513 -0.00397 -2.95079 D2 0.48278 0.00108 -0.00674 0.00263 -0.00407 0.47872 D3 -0.26302 -0.00030 -0.00401 0.00204 -0.00202 -0.26504 D4 -3.11660 -0.00035 -0.00168 -0.00046 -0.00212 -3.11872 D5 1.57342 -0.00031 -0.00053 0.00509 0.00454 1.57796 D6 -1.28016 -0.00037 0.00181 0.00260 0.00444 -1.27572 D7 -1.00535 -0.00021 -0.00631 -0.00617 -0.01251 -1.01786 D8 3.12300 -0.00013 -0.00409 -0.00328 -0.00733 3.11567 D9 3.13974 -0.00035 -0.00739 -0.00737 -0.01482 3.12492 D10 0.98490 -0.00027 -0.00516 -0.00449 -0.00964 0.97526 D11 3.12190 0.00010 -0.00094 -0.00136 -0.00227 3.11963 D12 -0.49317 -0.00115 0.00655 -0.00144 0.00515 -0.48802 D13 1.26713 0.00033 -0.00067 -0.00078 -0.00145 1.26567 D14 1.66740 0.00052 0.00066 -0.00064 0.00001 1.66741 D15 0.26848 -0.00003 0.00182 -0.00376 -0.00194 0.26654 D16 2.93660 -0.00129 0.00931 -0.00383 0.00548 2.94208 D17 -1.58629 0.00019 0.00209 -0.00318 -0.00112 -1.58742 D18 -1.18602 0.00039 0.00343 -0.00304 0.00033 -1.18569 D19 1.91272 0.00029 0.00403 0.00115 0.00516 1.91789 D20 -1.70234 -0.00097 0.01152 0.00107 0.01258 -1.68976 D21 0.05795 0.00051 0.00429 0.00173 0.00598 0.06393 D22 0.45822 0.00071 0.00563 0.00187 0.00744 0.46566 D23 -3.11786 0.00022 -0.00166 0.00032 -0.00133 -3.11919 D24 1.10659 0.00028 -0.00339 -0.00064 -0.00404 1.10255 D25 -0.94882 -0.00023 -0.00233 0.00009 -0.00231 -0.95113 D26 -3.09329 0.00000 -0.00275 -0.00034 -0.00310 -3.09638 D27 -3.08950 -0.00022 -0.00339 -0.00069 -0.00408 -3.09359 D28 1.04922 0.00002 -0.00381 -0.00112 -0.00487 1.04434 D29 0.50868 0.00062 0.00328 0.00448 0.00777 0.51645 D30 2.24316 0.00094 -0.00027 0.00212 0.00184 2.24500 D31 -1.31920 0.00005 -0.00250 -0.00422 -0.00675 -1.32595 D32 1.59801 -0.00033 0.00281 0.00280 0.00560 1.60361 D33 -1.27016 -0.00032 0.00514 0.00104 0.00617 -1.26399 D34 1.20587 -0.00055 0.00019 0.00199 0.00222 1.20809 D35 -1.66230 -0.00054 0.00253 0.00023 0.00279 -1.65951 D36 -2.97263 0.00166 0.00799 0.01233 0.02033 -2.95230 D37 0.44238 0.00167 0.01033 0.01057 0.02090 0.46328 D38 -0.27459 0.00057 0.00626 0.00589 0.01214 -0.26245 D39 3.14042 0.00057 0.00859 0.00413 0.01272 -3.13005 D40 1.25512 0.00057 -0.00108 0.00040 -0.00068 1.25444 D41 1.65495 0.00073 -0.00049 0.00030 -0.00022 1.65474 D42 3.11884 0.00021 0.00039 -0.00046 -0.00003 3.11880 D43 -0.50140 -0.00118 0.00767 0.00084 0.00856 -0.49284 D44 -1.61317 0.00055 0.00138 -0.00139 -0.00002 -1.61318 D45 -1.21333 0.00071 0.00197 -0.00148 0.00045 -1.21289 D46 0.25055 0.00020 0.00285 -0.00225 0.00063 0.25118 D47 2.91350 -0.00120 0.01013 -0.00095 0.00922 2.92272 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000271 0.000300 YES Maximum Displacement 0.029003 0.001800 NO RMS Displacement 0.006353 0.001200 NO Predicted change in Energy=-6.353447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241567 -0.002340 -0.060934 2 1 0 1.583567 -0.931859 -0.472153 3 1 0 2.004242 0.739842 0.084899 4 6 0 -0.073992 0.378988 -0.230785 5 1 0 -0.344593 1.386800 0.031852 6 6 0 -1.087103 -0.546346 -0.394386 7 1 0 -2.103999 -0.218079 -0.504167 8 1 0 -0.869014 -1.501211 -0.831279 9 6 0 1.124283 -0.761621 2.000558 10 1 0 0.890180 0.204220 2.402262 11 1 0 2.142985 -1.075846 2.130933 12 6 0 0.121051 -1.696562 1.842772 13 1 0 0.402140 -2.708345 1.608486 14 6 0 -1.198054 -1.327157 1.659389 15 1 0 -1.952655 -2.078614 1.518574 16 1 0 -1.551677 -0.400845 2.068131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072414 0.000000 3 H 1.074138 1.811590 0.000000 4 C 1.380202 2.126989 2.132822 0.000000 5 H 2.110503 3.057450 2.436882 1.076052 0.000000 6 C 2.414506 2.699471 3.382367 1.381811 2.114250 7 H 3.381688 3.756148 4.259372 2.133578 2.440996 8 H 2.700852 2.543283 3.757300 2.127863 3.059513 9 C 2.200002 2.520758 2.588139 2.777723 3.263298 10 H 2.496692 3.167605 2.626441 2.809467 2.922671 11 H 2.601778 2.666409 2.739019 3.550949 4.081521 12 C 2.783890 2.842992 3.545785 2.940338 3.606020 13 H 3.288474 2.980055 4.096100 3.625086 4.451247 14 C 3.265946 3.526634 4.123858 2.783380 3.277627 15 H 4.124175 4.216979 5.065190 3.553792 4.099427 16 H 3.534677 4.069985 4.228349 2.841955 2.966338 6 7 8 9 10 6 C 0.000000 7 H 1.074192 0.000000 8 H 1.072476 1.810695 0.000000 9 C 3.266853 4.122000 3.541120 0.000000 10 H 3.506314 4.194135 4.056975 1.071923 0.000000 11 H 4.134135 5.071132 4.245913 1.074005 1.811548 12 C 2.790611 3.555964 2.858136 1.380394 2.125456 13 H 3.302057 4.116486 3.004241 2.113042 3.057989 14 C 2.199993 2.594564 2.518331 2.414431 2.694011 15 H 2.599316 2.752449 2.651317 3.381469 3.751526 16 H 2.510177 2.637267 3.175439 2.701017 2.537797 11 12 13 14 15 11 H 0.000000 12 C 2.134606 0.000000 13 H 2.443060 1.075921 0.000000 14 C 3.383497 1.382074 2.114449 0.000000 15 H 4.260844 2.133383 2.439202 1.074216 0.000000 16 H 3.756341 2.127837 3.058305 1.072461 1.810443 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 1.069551 -1.206293 -0.261100 2 1 0 0.897807 -1.264330 -1.318080 3 1 0 1.347963 -2.132042 0.207139 4 6 0 1.435284 -0.003414 0.308355 5 1 0 1.773400 -0.011461 1.329874 6 6 0 1.073620 1.208179 -0.249000 7 1 0 1.356800 2.127262 0.229523 8 1 0 0.910696 1.278894 -1.306667 9 6 0 -1.068215 -1.205807 0.258484 10 1 0 -0.869699 -1.258722 1.310534 11 1 0 -1.360884 -2.132732 -0.198290 12 6 0 -1.440126 -0.002326 -0.306143 13 1 0 -1.804211 -0.007417 -1.318576 14 6 0 -1.069617 1.208599 0.247492 15 1 0 -1.357409 2.128009 -0.227692 16 1 0 -0.897445 1.278914 1.303704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637317 3.6708230 2.3350190 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 227.8515240949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.615114680 A.U. after 14 cycles Convg = 0.3488D-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 -0.000410789 -0.003458616 0.010456146 2 1 0.000297518 -0.000255862 -0.000185829 3 1 -0.000014037 0.000082226 -0.000252405 4 6 -0.000082080 0.000041258 0.000312634 5 1 -0.000231123 0.000210262 -0.000979998 6 6 -0.000631330 -0.003688508 0.011384763 7 1 0.000022548 0.000067739 0.000006723 8 1 0.000051095 -0.000349639 -0.000186490 9 6 0.000217139 0.003620812 -0.011029353 10 1 0.000227964 0.000187243 0.001442929 11 1 0.000045827 -0.000120701 -0.000280788 12 6 -0.000115462 -0.000227522 0.000021464 13 1 -0.000011766 -0.000103180 0.000361679 14 6 0.000823047 0.003806572 -0.011246332 15 1 0.000018469 -0.000045030 -0.000006846 16 1 -0.000207019 0.000232946 0.000181702 ------------------------------------------------------------------- Cartesian Forces: Max 0.011384763 RMS 0.003371826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006066725 RMS 0.001118073 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.06D-04 DEPred=-6.35D-05 R= 1.67D+00 SS= 1.41D+00 RLast= 8.08D-02 DXNew= 2.4000D+00 2.4251D-01 Trust test= 1.67D+00 RLast= 8.08D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01029 0.01662 0.02581 0.02864 0.03387 Eigenvalues --- 0.03462 0.04027 0.04716 0.05285 0.05720 Eigenvalues --- 0.06191 0.06889 0.06980 0.07765 0.08087 Eigenvalues --- 0.08591 0.10076 0.10274 0.12070 0.12332 Eigenvalues --- 0.12929 0.14736 0.14891 0.15075 0.15542 Eigenvalues --- 0.17025 0.29444 0.29683 0.31047 0.36525 Eigenvalues --- 0.36540 0.36937 0.36940 0.36951 0.36977 Eigenvalues --- 0.40740 0.41063 0.42845 0.46663 0.59263 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.49196345D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.10023 -1.55135 0.50771 -0.05660 Iteration 1 RMS(Cart)= 0.00609191 RMS(Int)= 0.00004406 Iteration 2 RMS(Cart)= 0.00003377 RMS(Int)= 0.00002364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002364 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02657 0.00081 -0.00058 0.00092 0.00032 2.02689 R2 2.02983 0.00001 0.00046 -0.00045 0.00001 2.02983 R3 2.60820 0.00062 0.00193 -0.00077 0.00115 2.60936 R4 4.15740 -0.00568 -0.00001 0.00000 0.00000 4.15740 R5 4.71806 -0.00153 0.01314 0.00747 0.02059 4.73866 R6 4.76354 -0.00224 -0.00739 -0.00107 -0.00842 4.75512 R7 2.03344 0.00002 -0.00039 0.00044 0.00005 2.03349 R8 2.61124 0.00002 -0.00097 -0.00135 -0.00233 2.60892 R9 5.30912 -0.00100 0.02891 0.01248 0.04138 5.35050 R10 2.02993 0.00000 0.00043 -0.00042 0.00002 2.02994 R11 2.02669 0.00098 -0.00144 0.00123 -0.00021 2.02648 R12 4.15738 -0.00607 0.00000 0.00000 0.00001 4.15739 R13 4.74355 -0.00222 -0.00848 0.00067 -0.00780 4.73575 R14 4.75896 -0.00267 -0.00624 0.00010 -0.00613 4.75283 R15 2.02564 0.00092 -0.00208 0.00274 0.00072 2.02636 R16 2.02958 0.00004 0.00024 -0.00002 0.00023 2.02980 R17 2.60857 0.00016 0.00234 -0.00089 0.00144 2.61001 R18 2.03320 0.00002 0.00011 0.00014 0.00025 2.03345 R19 2.61174 0.00013 -0.00170 -0.00073 -0.00245 2.60929 R20 2.02997 0.00002 0.00062 -0.00052 0.00010 2.03007 R21 2.02666 0.00081 -0.00099 0.00091 -0.00009 2.02657 A1 2.00922 -0.00006 -0.00154 0.00029 -0.00122 2.00800 A2 2.09007 -0.00058 0.00036 0.00057 0.00093 2.09100 A3 2.08852 0.00174 -0.00650 -0.00125 -0.00782 2.08070 A4 2.09738 -0.00003 0.00016 -0.00197 -0.00184 2.09555 A5 1.72045 0.00002 0.00376 0.00185 0.00560 1.72605 A6 1.47949 -0.00023 0.00141 0.00030 0.00178 1.48127 A7 1.73134 0.00010 0.00238 0.00156 0.00392 1.73526 A8 2.05830 0.00056 -0.00089 0.00149 0.00057 2.05887 A9 2.12750 -0.00037 0.00204 -0.00124 0.00078 2.12828 A10 2.06202 -0.00018 0.00002 0.00009 0.00006 2.06208 A11 1.48651 0.00006 0.00843 0.00414 0.01259 1.49910 A12 1.89750 0.00044 -0.00058 -0.00156 -0.00215 1.89535 A13 2.09616 -0.00010 0.00133 -0.00193 -0.00059 2.09557 A14 2.08904 -0.00059 0.00129 0.00060 0.00190 2.09094 A15 1.73566 -0.00007 0.00080 0.00073 0.00150 1.73716 A16 1.55152 -0.00037 0.00128 -0.00050 0.00078 1.55230 A17 2.00750 0.00017 -0.00163 0.00120 -0.00041 2.00709 A18 1.72756 -0.00007 -0.00015 -0.00007 -0.00022 1.72734 A19 1.47800 -0.00018 -0.00080 0.00022 -0.00059 1.47742 A20 2.08160 0.00172 -0.00257 0.00000 -0.00259 2.07901 A21 1.73570 -0.00030 -0.00274 -0.00071 -0.00344 1.73226 A22 1.73695 -0.00050 0.00142 0.00045 0.00181 1.73876 A23 2.05811 0.00213 0.00810 0.00361 0.01168 2.06978 A24 1.49723 -0.00044 -0.00691 -0.00212 -0.00901 1.48822 A25 1.54534 -0.00070 0.00382 0.00082 0.00458 1.54993 A26 2.01006 -0.00036 -0.00068 -0.00085 -0.00154 2.00852 A27 2.08792 -0.00015 0.00106 0.00146 0.00247 2.09039 A28 2.10025 0.00011 -0.00307 -0.00192 -0.00501 2.09525 A29 1.34876 -0.00179 -0.01024 -0.00466 -0.01486 1.33390 A30 2.06229 -0.00006 -0.00151 0.00044 -0.00106 2.06123 A31 2.12680 0.00030 0.00358 -0.00160 0.00196 2.12876 A32 2.06214 -0.00022 -0.00145 0.00093 -0.00052 2.06162 A33 1.74223 -0.00020 0.00073 -0.00034 0.00036 1.74259 A34 1.73283 -0.00015 0.00046 -0.00046 0.00001 1.73284 A35 1.55885 -0.00061 0.00079 -0.00136 -0.00058 1.55827 A36 1.48448 -0.00026 0.00012 -0.00018 -0.00005 1.48443 A37 2.07113 0.00210 -0.00428 0.00055 -0.00375 2.06737 A38 2.09541 -0.00013 0.00015 -0.00091 -0.00076 2.09465 A39 2.08863 -0.00040 0.00310 0.00024 0.00334 2.09197 A40 2.00705 -0.00002 -0.00184 0.00102 -0.00081 2.00624 D1 -2.95079 0.00135 0.00566 0.00401 0.00967 -2.94112 D2 0.47872 0.00133 0.00135 0.00264 0.00399 0.48271 D3 -0.26504 -0.00031 0.00275 0.00133 0.00410 -0.26094 D4 -3.11872 -0.00033 -0.00156 -0.00004 -0.00158 -3.12029 D5 1.57796 -0.00023 0.00887 0.00392 0.01277 1.59073 D6 -1.27572 -0.00025 0.00456 0.00255 0.00709 -1.26863 D7 -1.01786 -0.00015 -0.00934 -0.00400 -0.01332 -1.03118 D8 3.11567 -0.00002 -0.00565 -0.00189 -0.00751 3.10816 D9 3.12492 -0.00015 -0.01125 -0.00290 -0.01416 3.11076 D10 0.97526 -0.00002 -0.00756 -0.00079 -0.00835 0.96692 D11 3.11963 0.00009 -0.00131 -0.00121 -0.00253 3.11710 D12 -0.48802 -0.00111 0.00079 -0.00121 -0.00044 -0.48845 D13 1.26567 0.00025 -0.00209 -0.00094 -0.00304 1.26263 D14 1.66741 0.00050 -0.00102 -0.00134 -0.00235 1.66505 D15 0.26654 -0.00005 -0.00550 -0.00280 -0.00830 0.25824 D16 2.94208 -0.00125 -0.00340 -0.00280 -0.00621 2.93587 D17 -1.58742 0.00011 -0.00629 -0.00253 -0.00881 -1.59623 D18 -1.18569 0.00037 -0.00521 -0.00293 -0.00812 -1.19381 D19 1.91789 0.00020 0.00425 0.00131 0.00559 1.92347 D20 -1.68976 -0.00100 0.00635 0.00131 0.00768 -1.68208 D21 0.06393 0.00036 0.00346 0.00158 0.00507 0.06901 D22 0.46566 0.00062 0.00454 0.00119 0.00576 0.47142 D23 -3.11919 0.00014 0.00001 -0.00012 -0.00008 -3.11927 D24 1.10255 0.00027 -0.00276 -0.00149 -0.00425 1.09831 D25 -0.95113 -0.00032 0.00000 -0.00308 -0.00304 -0.95417 D26 -3.09638 -0.00007 -0.00050 -0.00186 -0.00235 -3.09873 D27 -3.09359 -0.00018 -0.00157 -0.00124 -0.00280 -3.09638 D28 1.04434 0.00007 -0.00206 -0.00002 -0.00211 1.04224 D29 0.51645 0.00052 0.00642 0.00177 0.00830 0.52474 D30 2.24500 0.00094 0.00185 0.00060 0.00246 2.24746 D31 -1.32595 0.00001 -0.00541 -0.00303 -0.00845 -1.33440 D32 1.60361 -0.00028 0.00754 -0.00049 0.00704 1.61065 D33 -1.26399 -0.00030 0.00525 0.00029 0.00554 -1.25845 D34 1.20809 -0.00057 0.00551 -0.00107 0.00443 1.21252 D35 -1.65951 -0.00058 0.00322 -0.00029 0.00293 -1.65658 D36 -2.95230 0.00147 0.01798 0.00424 0.02225 -2.93005 D37 0.46328 0.00145 0.01570 0.00502 0.02075 0.48403 D38 -0.26245 0.00037 0.01101 0.00075 0.01177 -0.25068 D39 -3.13005 0.00035 0.00872 0.00153 0.01027 -3.11978 D40 1.25444 0.00055 -0.00232 0.00135 -0.00097 1.25347 D41 1.65474 0.00084 -0.00184 0.00117 -0.00065 1.65408 D42 3.11880 0.00019 -0.00122 0.00024 -0.00099 3.11781 D43 -0.49284 -0.00114 0.00174 0.00134 0.00307 -0.48977 D44 -1.61318 0.00051 -0.00460 0.00220 -0.00239 -1.61557 D45 -1.21289 0.00080 -0.00412 0.00202 -0.00207 -1.21496 D46 0.25118 0.00015 -0.00350 0.00109 -0.00241 0.24877 D47 2.92272 -0.00118 -0.00053 0.00219 0.00165 2.92437 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.029630 0.001800 NO RMS Displacement 0.006092 0.001200 NO Predicted change in Energy=-3.028134D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240699 0.002139 -0.058817 2 1 0 1.587779 -0.926633 -0.467906 3 1 0 2.000049 0.748376 0.083655 4 6 0 -0.076025 0.379549 -0.233299 5 1 0 -0.349176 1.389356 0.018937 6 6 0 -1.086281 -0.547442 -0.394754 7 1 0 -2.103616 -0.220931 -0.505779 8 1 0 -0.867671 -1.504161 -0.827035 9 6 0 1.125991 -0.763935 2.000302 10 1 0 0.900951 0.197712 2.417942 11 1 0 2.143430 -1.086201 2.121577 12 6 0 0.119148 -1.696371 1.844007 13 1 0 0.398128 -2.709620 1.612946 14 6 0 -1.198199 -1.325918 1.659859 15 1 0 -1.953127 -2.077236 1.519654 16 1 0 -1.553154 -0.397659 2.062862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072584 0.000000 3 H 1.074142 1.811034 0.000000 4 C 1.380812 2.128237 2.132270 0.000000 5 H 2.111425 3.058204 2.435959 1.076078 0.000000 6 C 2.414483 2.701802 3.381339 1.380579 2.113209 7 H 3.381416 3.758436 4.257587 2.132122 2.438526 8 H 2.702651 2.547890 3.758603 2.127813 3.058913 9 C 2.200000 2.516301 2.593183 2.782332 3.276978 10 H 2.507590 3.172381 2.638208 2.831364 2.956020 11 H 2.598755 2.653231 2.745790 3.552442 4.094211 12 C 2.786315 2.845051 3.551538 2.943253 3.615511 13 H 3.295202 2.987350 4.106412 3.629932 4.461046 14 C 3.265854 3.528241 4.125033 2.784230 3.284231 15 H 4.125032 4.220461 5.066929 3.554172 4.103908 16 H 3.530860 4.068176 4.225625 2.838717 2.969952 6 7 8 9 10 6 C 0.000000 7 H 1.074200 0.000000 8 H 1.072366 1.810372 0.000000 9 C 3.267616 4.123791 3.537861 0.000000 10 H 3.523578 4.213173 4.068694 1.072301 0.000000 11 H 4.129554 5.068441 4.235060 1.074126 1.811082 12 C 2.790188 3.555151 2.853983 1.381159 2.127950 13 H 3.302930 4.115980 3.001481 2.113178 3.058338 14 C 2.199996 2.594371 2.515087 2.415281 2.702326 15 H 2.599355 2.751525 2.648316 3.381826 3.758732 16 H 2.506049 2.632899 3.169502 2.704790 2.550133 11 12 13 14 15 11 H 0.000000 12 C 2.132387 0.000000 13 H 2.437268 1.076054 0.000000 14 C 3.381883 1.380778 2.113077 0.000000 15 H 4.257492 2.131803 2.436599 1.074269 0.000000 16 H 3.760621 2.128649 3.058609 1.072413 1.809981 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 1.067413 -1.209058 -0.257920 2 1 0 0.893143 -1.271739 -1.314394 3 1 0 1.349436 -2.132812 0.212103 4 6 0 1.437866 -0.004461 0.306308 5 1 0 1.786721 -0.010125 1.324253 6 6 0 1.075440 1.205403 -0.251254 7 1 0 1.361027 2.124739 0.225367 8 1 0 0.906808 1.276106 -1.307915 9 6 0 -1.071659 -1.204937 0.256231 10 1 0 -0.888009 -1.268572 1.310770 11 1 0 -1.363468 -2.126770 -0.211549 12 6 0 -1.441435 0.002190 -0.303867 13 1 0 -1.809936 0.000119 -1.314854 14 6 0 -1.066734 1.210331 0.249797 15 1 0 -1.353502 2.130692 -0.224283 16 1 0 -0.887564 1.281554 1.304735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5643832 3.6665988 2.3321294 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 227.7998978020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.615167066 A.U. after 10 cycles Convg = 0.6027D-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 -0.000264004 -0.003755694 0.010939499 2 1 0.000099515 -0.000158846 -0.000212921 3 1 0.000059998 0.000041158 -0.000083669 4 6 0.000261964 0.000324249 0.000348430 5 1 -0.000153296 0.000085131 -0.000608105 6 6 -0.001192702 -0.004011349 0.010703504 7 1 -0.000016270 0.000038563 -0.000048792 8 1 0.000157126 -0.000354096 -0.000197700 9 6 0.000657079 0.003624050 -0.010986237 10 1 0.000015623 0.000244774 0.000483201 11 1 0.000089256 0.000042323 0.000046539 12 6 0.000349077 -0.000192057 -0.000041796 13 1 -0.000024552 0.000056572 0.000003431 14 6 -0.000029096 0.003799373 -0.010703163 15 1 -0.000016589 -0.000010210 -0.000038107 16 1 0.000006869 0.000226058 0.000395883 ------------------------------------------------------------------- Cartesian Forces: Max 0.010986237 RMS 0.003325545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005958815 RMS 0.001127334 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -5.24D-05 DEPred=-3.03D-05 R= 1.73D+00 SS= 1.41D+00 RLast= 7.70D-02 DXNew= 2.4000D+00 2.3089D-01 Trust test= 1.73D+00 RLast= 7.70D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00857 0.01357 0.02516 0.02607 0.03246 Eigenvalues --- 0.03537 0.04087 0.04713 0.05282 0.05725 Eigenvalues --- 0.06186 0.06832 0.06966 0.07779 0.08086 Eigenvalues --- 0.08603 0.10050 0.10267 0.11770 0.12446 Eigenvalues --- 0.12938 0.14890 0.14970 0.15179 0.15508 Eigenvalues --- 0.17015 0.29463 0.29655 0.31097 0.36539 Eigenvalues --- 0.36545 0.36939 0.36940 0.36960 0.36984 Eigenvalues --- 0.40520 0.40981 0.43033 0.46780 0.59978 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.33318102D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35535 -0.09271 -0.63403 0.44990 -0.07851 Iteration 1 RMS(Cart)= 0.00292283 RMS(Int)= 0.00002347 Iteration 2 RMS(Cart)= 0.00000790 RMS(Int)= 0.00002199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002199 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02689 0.00069 0.00081 -0.00013 0.00065 2.02754 R2 2.02983 0.00006 0.00018 -0.00001 0.00017 2.03001 R3 2.60936 0.00079 0.00093 0.00021 0.00112 2.61048 R4 4.15740 -0.00592 0.00000 0.00000 0.00000 4.15739 R5 4.73866 -0.00190 0.00833 -0.00001 0.00830 4.74696 R6 4.75512 -0.00229 0.00167 -0.00247 -0.00077 4.75435 R7 2.03349 -0.00002 -0.00014 0.00008 -0.00006 2.03343 R8 2.60892 0.00058 0.00034 0.00032 0.00066 2.60958 R9 5.35050 -0.00128 0.01477 0.00243 0.01721 5.36771 R10 2.02994 0.00003 0.00008 0.00000 0.00008 2.03002 R11 2.02648 0.00087 0.00096 -0.00016 0.00080 2.02728 R12 4.15739 -0.00596 0.00000 0.00000 0.00000 4.15739 R13 4.73575 -0.00198 0.00178 0.00038 0.00216 4.73791 R14 4.75283 -0.00248 0.00144 -0.00189 -0.00046 4.75237 R15 2.02636 0.00089 0.00088 0.00028 0.00121 2.02757 R16 2.02980 0.00008 0.00034 -0.00001 0.00033 2.03013 R17 2.61001 0.00027 0.00081 -0.00003 0.00078 2.61079 R18 2.03345 -0.00006 -0.00014 -0.00001 -0.00015 2.03330 R19 2.60929 0.00066 0.00019 0.00030 0.00047 2.60977 R20 2.03007 0.00002 0.00019 -0.00013 0.00006 2.03014 R21 2.02657 0.00067 0.00092 -0.00022 0.00068 2.02725 A1 2.00800 0.00002 -0.00068 -0.00001 -0.00071 2.00730 A2 2.09100 -0.00072 -0.00044 -0.00002 -0.00049 2.09051 A3 2.08070 0.00191 -0.00026 -0.00132 -0.00162 2.07908 A4 2.09555 0.00003 -0.00053 -0.00004 -0.00060 2.09495 A5 1.72605 -0.00015 0.00239 0.00063 0.00302 1.72907 A6 1.48127 -0.00035 0.00081 0.00044 0.00129 1.48256 A7 1.73526 0.00014 0.00074 0.00084 0.00157 1.73683 A8 2.05887 0.00049 0.00032 0.00062 0.00087 2.05975 A9 2.12828 -0.00030 0.00110 0.00011 0.00119 2.12947 A10 2.06208 -0.00020 -0.00034 -0.00040 -0.00082 2.06127 A11 1.49910 -0.00008 0.00569 0.00284 0.00855 1.50765 A12 1.89535 0.00057 -0.00079 -0.00078 -0.00158 1.89377 A13 2.09557 0.00001 -0.00027 -0.00023 -0.00051 2.09506 A14 2.09094 -0.00069 -0.00031 0.00021 -0.00009 2.09085 A15 1.73716 -0.00022 0.00082 0.00028 0.00108 1.73824 A16 1.55230 -0.00052 0.00074 -0.00030 0.00043 1.55273 A17 2.00709 0.00020 -0.00002 0.00017 0.00018 2.00726 A18 1.72734 -0.00007 -0.00006 0.00040 0.00034 1.72767 A19 1.47742 -0.00009 -0.00010 0.00097 0.00087 1.47828 A20 2.07901 0.00176 0.00056 -0.00102 -0.00046 2.07855 A21 1.73226 -0.00026 -0.00109 0.00013 -0.00096 1.73130 A22 1.73876 -0.00054 0.00102 -0.00016 0.00083 1.73960 A23 2.06978 0.00205 0.00409 0.00015 0.00425 2.07404 A24 1.48822 -0.00031 -0.00274 -0.00008 -0.00281 1.48541 A25 1.54993 -0.00077 0.00200 0.00021 0.00216 1.55209 A26 2.00852 -0.00037 -0.00114 -0.00034 -0.00148 2.00705 A27 2.09039 -0.00026 0.00130 -0.00066 0.00062 2.09102 A28 2.09525 0.00024 -0.00198 0.00101 -0.00100 2.09425 A29 1.33390 -0.00166 -0.00593 -0.00023 -0.00610 1.32779 A30 2.06123 -0.00012 -0.00008 -0.00026 -0.00035 2.06088 A31 2.12876 0.00043 0.00072 0.00019 0.00087 2.12963 A32 2.06162 -0.00029 -0.00016 -0.00016 -0.00032 2.06130 A33 1.74259 -0.00029 -0.00024 -0.00075 -0.00101 1.74158 A34 1.73284 -0.00021 -0.00017 -0.00026 -0.00041 1.73243 A35 1.55827 -0.00068 -0.00037 -0.00117 -0.00154 1.55673 A36 1.48443 -0.00026 -0.00017 0.00002 -0.00014 1.48429 A37 2.06737 0.00219 0.00085 0.00056 0.00137 2.06874 A38 2.09465 0.00002 -0.00010 0.00029 0.00018 2.09483 A39 2.09197 -0.00064 0.00014 -0.00043 -0.00030 2.09166 A40 2.00624 0.00009 -0.00018 0.00049 0.00032 2.00656 D1 -2.94112 0.00132 0.00779 0.00186 0.00965 -2.93147 D2 0.48271 0.00137 0.00408 0.00060 0.00467 0.48738 D3 -0.26094 -0.00032 0.00340 0.00166 0.00510 -0.25584 D4 -3.12029 -0.00028 -0.00030 0.00041 0.00011 -3.12018 D5 1.59073 -0.00040 0.00659 0.00296 0.00955 1.60028 D6 -1.26863 -0.00036 0.00289 0.00170 0.00457 -1.26406 D7 -1.03118 0.00000 -0.00469 0.00003 -0.00465 -1.03583 D8 3.10816 -0.00001 -0.00252 -0.00104 -0.00355 3.10461 D9 3.11076 -0.00003 -0.00505 -0.00036 -0.00539 3.10538 D10 0.96692 -0.00004 -0.00287 -0.00142 -0.00429 0.96263 D11 3.11710 0.00008 -0.00091 -0.00003 -0.00096 3.11614 D12 -0.48845 -0.00104 -0.00230 0.00037 -0.00196 -0.49041 D13 1.26263 0.00030 -0.00127 -0.00061 -0.00189 1.26074 D14 1.66505 0.00049 -0.00128 -0.00099 -0.00226 1.66279 D15 0.25824 0.00002 -0.00477 -0.00145 -0.00621 0.25203 D16 2.93587 -0.00110 -0.00616 -0.00105 -0.00721 2.92866 D17 -1.59623 0.00024 -0.00512 -0.00203 -0.00714 -1.60337 D18 -1.19381 0.00043 -0.00514 -0.00241 -0.00751 -1.20132 D19 1.92347 0.00017 0.00145 0.00135 0.00282 1.92629 D20 -1.68208 -0.00095 0.00006 0.00175 0.00182 -1.68026 D21 0.06901 0.00040 0.00109 0.00077 0.00189 0.07090 D22 0.47142 0.00058 0.00108 0.00039 0.00152 0.47294 D23 -3.11927 0.00020 0.00055 0.00054 0.00110 -3.11817 D24 1.09831 0.00038 -0.00090 0.00007 -0.00082 1.09748 D25 -0.95417 -0.00020 -0.00031 -0.00105 -0.00131 -0.95548 D26 -3.09873 -0.00006 -0.00004 -0.00105 -0.00107 -3.09980 D27 -3.09638 -0.00012 -0.00019 -0.00101 -0.00119 -3.09758 D28 1.04224 0.00002 0.00008 -0.00100 -0.00095 1.04129 D29 0.52474 0.00046 0.00329 0.00021 0.00355 0.52829 D30 2.24746 0.00097 0.00144 -0.00002 0.00143 2.24889 D31 -1.33440 0.00014 -0.00341 0.00030 -0.00312 -1.33752 D32 1.61065 -0.00036 0.00305 -0.00132 0.00173 1.61238 D33 -1.25845 -0.00038 0.00122 -0.00032 0.00090 -1.25755 D34 1.21252 -0.00060 0.00259 -0.00178 0.00079 1.21331 D35 -1.65658 -0.00063 0.00076 -0.00079 -0.00004 -1.65662 D36 -2.93005 0.00126 0.00924 -0.00169 0.00757 -2.92249 D37 0.48403 0.00124 0.00741 -0.00069 0.00674 0.49077 D38 -0.25068 0.00023 0.00441 -0.00173 0.00269 -0.24799 D39 -3.11978 0.00020 0.00259 -0.00073 0.00186 -3.11792 D40 1.25347 0.00065 -0.00034 0.00140 0.00106 1.25453 D41 1.65408 0.00090 -0.00036 0.00138 0.00104 1.65513 D42 3.11781 0.00021 -0.00072 0.00070 -0.00003 3.11778 D43 -0.48977 -0.00106 -0.00109 0.00165 0.00054 -0.48923 D44 -1.61557 0.00060 -0.00218 0.00241 0.00024 -1.61533 D45 -1.21496 0.00085 -0.00219 0.00239 0.00022 -1.21474 D46 0.24877 0.00016 -0.00256 0.00171 -0.00086 0.24791 D47 2.92437 -0.00111 -0.00293 0.00266 -0.00028 2.92409 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.017360 0.001800 NO RMS Displacement 0.002923 0.001200 NO Predicted change in Energy=-7.847546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241275 0.004398 -0.057391 2 1 0 1.590863 -0.923452 -0.467336 3 1 0 1.998977 0.752699 0.083712 4 6 0 -0.076382 0.379501 -0.234473 5 1 0 -0.351185 1.390795 0.009751 6 6 0 -1.086457 -0.548480 -0.394382 7 1 0 -2.103756 -0.222083 -0.506464 8 1 0 -0.867285 -1.506042 -0.825561 9 6 0 1.126763 -0.765455 2.000327 10 1 0 0.904934 0.194710 2.424688 11 1 0 2.143912 -1.090170 2.119006 12 6 0 0.118292 -1.696731 1.843941 13 1 0 0.396170 -2.710182 1.612807 14 6 0 -1.199230 -1.325503 1.660735 15 1 0 -1.954739 -2.076277 1.520495 16 1 0 -1.553225 -0.396702 2.064297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072927 0.000000 3 H 1.074233 1.810993 0.000000 4 C 1.381405 2.128760 2.132518 0.000000 5 H 2.112471 3.058578 2.436370 1.076047 0.000000 6 C 2.416107 2.704434 3.382535 1.380931 2.112992 7 H 3.382631 3.760806 4.258043 2.132165 2.437080 8 H 2.705095 2.551515 3.760871 2.128423 3.058720 9 C 2.199998 2.515892 2.595952 2.784388 3.285748 10 H 2.511983 3.175624 2.643568 2.840469 2.973277 11 H 2.597987 2.650061 2.749472 3.553660 4.102396 12 C 2.787471 2.847530 3.554587 2.944221 3.621806 13 H 3.297379 2.991102 4.110799 3.630687 4.466133 14 C 3.267516 3.531989 4.127282 2.785613 3.289864 15 H 4.127159 4.225135 5.069450 3.555135 4.107837 16 H 3.531525 4.070862 4.226343 2.840404 2.976778 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.072789 1.810866 0.000000 9 C 3.268035 4.124986 3.536996 0.000000 10 H 3.530599 4.221088 4.073995 1.072943 0.000000 11 H 4.128660 5.068467 4.232107 1.074298 1.810919 12 C 2.789264 3.554784 2.852011 1.381573 2.129230 13 H 3.301507 4.114800 2.998651 2.113267 3.058821 14 C 2.199998 2.594697 2.514845 2.416448 2.705953 15 H 2.599007 2.751146 2.647961 3.382920 3.762005 16 H 2.507192 2.634841 3.170556 2.705994 2.553859 11 12 13 14 15 11 H 0.000000 12 C 2.132302 0.000000 13 H 2.436242 1.075975 0.000000 14 C 3.382601 1.381029 2.113039 0.000000 15 H 4.257882 2.132166 2.436622 1.074301 0.000000 16 H 3.762009 2.128990 3.058786 1.072775 1.810499 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 1.069682 -1.208529 -0.255917 2 1 0 0.896430 -1.273998 -1.312738 3 1 0 1.355766 -2.130494 0.215372 4 6 0 1.439061 -0.001500 0.305260 5 1 0 1.795724 -0.004210 1.320475 6 6 0 1.072502 1.207573 -0.252187 7 1 0 1.357407 2.127540 0.223717 8 1 0 0.902068 1.277508 -1.309040 9 6 0 -1.070172 -1.207335 0.254982 10 1 0 -0.892585 -1.274361 1.311002 11 1 0 -1.359652 -2.128464 -0.216016 12 6 0 -1.441504 0.000462 -0.303660 13 1 0 -1.810312 -0.001114 -1.314452 14 6 0 -1.069152 1.209109 0.251107 15 1 0 -1.357344 2.129413 -0.222296 16 1 0 -0.890001 1.279493 1.306472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609865 3.6644842 2.3299272 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 227.7226272962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.615179554 A.U. after 10 cycles Convg = 0.8353D-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 -0.000654793 -0.003982418 0.010739137 2 1 -0.000007142 -0.000031215 0.000040559 3 1 0.000004442 0.000007074 -0.000020740 4 6 0.000154804 0.000187475 0.000146764 5 1 -0.000064621 0.000025836 -0.000209302 6 6 -0.000689081 -0.004026035 0.010458102 7 1 0.000017050 0.000020118 -0.000109615 8 1 0.000054694 -0.000117733 0.000038579 9 6 0.000611570 0.003871184 -0.010723586 10 1 -0.000028287 -0.000041738 -0.000036500 11 1 -0.000014174 0.000030042 0.000064593 12 6 0.000159234 -0.000007440 0.000002236 13 1 0.000000519 0.000027398 -0.000151563 14 6 0.000369283 0.004017249 -0.010452473 15 1 0.000021506 0.000007968 -0.000014027 16 1 0.000064997 0.000012236 0.000227836 ------------------------------------------------------------------- Cartesian Forces: Max 0.010739137 RMS 0.003271838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005927701 RMS 0.001112927 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.25D-05 DEPred=-7.85D-06 R= 1.59D+00 SS= 1.41D+00 RLast= 3.56D-02 DXNew= 2.4000D+00 1.0691D-01 Trust test= 1.59D+00 RLast= 3.56D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00776 0.01436 0.02238 0.02632 0.03194 Eigenvalues --- 0.03490 0.04050 0.04726 0.05274 0.05728 Eigenvalues --- 0.06221 0.06510 0.06999 0.07809 0.08092 Eigenvalues --- 0.08620 0.09987 0.10157 0.11688 0.12385 Eigenvalues --- 0.13143 0.14465 0.14919 0.15120 0.15525 Eigenvalues --- 0.16967 0.29423 0.29655 0.31008 0.36529 Eigenvalues --- 0.36540 0.36939 0.36941 0.36960 0.37004 Eigenvalues --- 0.40136 0.40968 0.43096 0.46187 0.55544 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.01144639D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42811 -0.43865 -0.10658 0.17158 -0.05446 Iteration 1 RMS(Cart)= 0.00144709 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02754 0.00050 0.00031 -0.00012 0.00019 2.02773 R2 2.03001 0.00001 0.00001 0.00003 0.00004 2.03005 R3 2.61048 0.00042 0.00026 -0.00013 0.00012 2.61060 R4 4.15739 -0.00593 0.00000 0.00000 0.00000 4.15740 R5 4.74696 -0.00204 0.00275 -0.00083 0.00193 4.74889 R6 4.75435 -0.00237 0.00022 -0.00169 -0.00147 4.75288 R7 2.03343 -0.00001 0.00002 -0.00005 -0.00003 2.03340 R8 2.60958 0.00009 0.00035 -0.00002 0.00033 2.60991 R9 5.36771 -0.00144 0.00477 0.00048 0.00525 5.37296 R10 2.03002 0.00000 -0.00002 0.00004 0.00001 2.03004 R11 2.02728 0.00057 0.00046 -0.00015 0.00030 2.02758 R12 4.15739 -0.00587 0.00000 0.00000 0.00000 4.15739 R13 4.73791 -0.00200 0.00174 0.00126 0.00300 4.74090 R14 4.75237 -0.00251 0.00056 -0.00138 -0.00082 4.75155 R15 2.02757 0.00056 0.00073 -0.00035 0.00039 2.02796 R16 2.03013 -0.00002 0.00012 -0.00012 0.00000 2.03013 R17 2.61079 -0.00005 0.00009 -0.00016 -0.00007 2.61072 R18 2.03330 0.00001 -0.00008 0.00009 0.00001 2.03331 R19 2.60977 0.00023 0.00034 -0.00015 0.00019 2.60995 R20 2.03014 -0.00002 -0.00006 -0.00001 -0.00007 2.03007 R21 2.02725 0.00043 0.00036 -0.00007 0.00029 2.02754 A1 2.00730 0.00001 -0.00005 -0.00009 -0.00015 2.00715 A2 2.09051 -0.00065 -0.00023 0.00005 -0.00019 2.09032 A3 2.07908 0.00185 -0.00019 -0.00091 -0.00109 2.07798 A4 2.09495 -0.00002 -0.00022 0.00001 -0.00021 2.09474 A5 1.72907 -0.00027 0.00071 0.00038 0.00109 1.73017 A6 1.48256 -0.00042 0.00027 0.00044 0.00071 1.48326 A7 1.73683 0.00021 0.00038 0.00058 0.00096 1.73779 A8 2.05975 0.00044 0.00035 0.00043 0.00077 2.06052 A9 2.12947 -0.00038 0.00028 -0.00034 -0.00006 2.12941 A10 2.06127 -0.00008 -0.00033 0.00014 -0.00018 2.06108 A11 1.50765 -0.00017 0.00219 0.00194 0.00414 1.51179 A12 1.89377 0.00056 -0.00056 -0.00067 -0.00123 1.89254 A13 2.09506 -0.00001 -0.00031 -0.00001 -0.00032 2.09474 A14 2.09085 -0.00064 -0.00019 0.00013 -0.00006 2.09079 A15 1.73824 -0.00028 0.00024 0.00025 0.00049 1.73873 A16 1.55273 -0.00055 -0.00018 -0.00002 -0.00020 1.55253 A17 2.00726 0.00018 0.00032 -0.00019 0.00012 2.00738 A18 1.72767 -0.00006 0.00002 0.00062 0.00063 1.72831 A19 1.47828 -0.00006 0.00040 0.00104 0.00145 1.47973 A20 2.07855 0.00172 0.00016 -0.00084 -0.00069 2.07786 A21 1.73130 -0.00021 -0.00021 0.00018 -0.00003 1.73126 A22 1.73960 -0.00064 0.00002 -0.00002 0.00000 1.73960 A23 2.07404 0.00203 0.00131 -0.00020 0.00112 2.07515 A24 1.48541 -0.00027 -0.00055 0.00001 -0.00054 1.48487 A25 1.55209 -0.00083 0.00030 0.00006 0.00037 1.55246 A26 2.00705 -0.00032 -0.00061 0.00022 -0.00038 2.00666 A27 2.09102 -0.00026 0.00016 -0.00033 -0.00017 2.09085 A28 2.09425 0.00021 -0.00006 0.00019 0.00013 2.09438 A29 1.32779 -0.00161 -0.00179 0.00035 -0.00144 1.32635 A30 2.06088 -0.00009 0.00000 0.00017 0.00016 2.06104 A31 2.12963 0.00038 -0.00005 -0.00025 -0.00030 2.12934 A32 2.06130 -0.00028 0.00002 -0.00007 -0.00005 2.06125 A33 1.74158 -0.00025 -0.00062 -0.00034 -0.00095 1.74063 A34 1.73243 -0.00025 -0.00035 -0.00016 -0.00052 1.73191 A35 1.55673 -0.00062 -0.00091 -0.00073 -0.00164 1.55509 A36 1.48429 -0.00026 -0.00011 0.00001 -0.00010 1.48419 A37 2.06874 0.00213 0.00100 0.00091 0.00191 2.07065 A38 2.09483 -0.00004 0.00016 -0.00012 0.00004 2.09487 A39 2.09166 -0.00056 -0.00052 0.00002 -0.00050 2.09116 A40 2.00656 0.00007 0.00043 0.00001 0.00044 2.00700 D1 -2.93147 0.00122 0.00267 0.00125 0.00392 -2.92754 D2 0.48738 0.00133 0.00150 0.00026 0.00176 0.48914 D3 -0.25584 -0.00037 0.00143 0.00114 0.00257 -0.25327 D4 -3.12018 -0.00027 0.00026 0.00015 0.00040 -3.11978 D5 1.60028 -0.00057 0.00246 0.00198 0.00444 1.60472 D6 -1.26406 -0.00047 0.00129 0.00099 0.00228 -1.26178 D7 -1.03583 -0.00003 -0.00099 0.00006 -0.00092 -1.03675 D8 3.10461 0.00000 -0.00086 -0.00019 -0.00105 3.10356 D9 3.10538 0.00001 -0.00109 -0.00023 -0.00132 3.10406 D10 0.96263 0.00004 -0.00096 -0.00048 -0.00144 0.96118 D11 3.11614 0.00007 -0.00035 0.00053 0.00018 3.11631 D12 -0.49041 -0.00102 -0.00074 0.00031 -0.00043 -0.49084 D13 1.26074 0.00032 -0.00042 -0.00037 -0.00079 1.25995 D14 1.66279 0.00046 -0.00073 -0.00067 -0.00141 1.66138 D15 0.25203 0.00009 -0.00162 -0.00051 -0.00213 0.24990 D16 2.92866 -0.00100 -0.00202 -0.00073 -0.00274 2.92592 D17 -1.60337 0.00035 -0.00170 -0.00141 -0.00310 -1.60647 D18 -1.20132 0.00048 -0.00201 -0.00171 -0.00372 -1.20504 D19 1.92629 0.00017 0.00056 0.00149 0.00205 1.92835 D20 -1.68026 -0.00092 0.00017 0.00127 0.00145 -1.67881 D21 0.07090 0.00042 0.00049 0.00059 0.00109 0.07198 D22 0.47294 0.00056 0.00018 0.00029 0.00047 0.47341 D23 -3.11817 0.00026 0.00039 0.00056 0.00094 -3.11723 D24 1.09748 0.00035 0.00003 -0.00019 -0.00016 1.09732 D25 -0.95548 -0.00027 -0.00072 -0.00096 -0.00168 -0.95716 D26 -3.09980 -0.00007 -0.00059 -0.00068 -0.00127 -3.10107 D27 -3.09758 -0.00016 -0.00047 -0.00121 -0.00167 -3.09925 D28 1.04129 0.00004 -0.00034 -0.00092 -0.00126 1.04002 D29 0.52829 0.00037 0.00079 -0.00014 0.00065 0.52894 D30 2.24889 0.00095 0.00044 -0.00009 0.00035 2.24924 D31 -1.33752 0.00015 -0.00077 0.00017 -0.00059 -1.33811 D32 1.61238 -0.00039 -0.00060 -0.00080 -0.00139 1.61099 D33 -1.25755 -0.00039 -0.00044 -0.00014 -0.00059 -1.25814 D34 1.21331 -0.00060 -0.00079 -0.00103 -0.00182 1.21149 D35 -1.65662 -0.00060 -0.00064 -0.00038 -0.00101 -1.65763 D36 -2.92249 0.00119 0.00107 -0.00134 -0.00028 -2.92277 D37 0.49077 0.00119 0.00122 -0.00069 0.00053 0.49130 D38 -0.24799 0.00021 -0.00033 -0.00107 -0.00140 -0.24939 D39 -3.11792 0.00021 -0.00018 -0.00041 -0.00059 -3.11851 D40 1.25453 0.00070 0.00105 0.00077 0.00182 1.25635 D41 1.65513 0.00089 0.00094 0.00071 0.00165 1.65678 D42 3.11778 0.00022 0.00028 0.00031 0.00058 3.11836 D43 -0.48923 -0.00106 0.00053 0.00010 0.00063 -0.48860 D44 -1.61533 0.00067 0.00120 0.00139 0.00259 -1.61274 D45 -1.21474 0.00086 0.00110 0.00133 0.00243 -1.21231 D46 0.24791 0.00019 0.00043 0.00093 0.00136 0.24927 D47 2.92409 -0.00109 0.00068 0.00072 0.00141 2.92549 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008331 0.001800 NO RMS Displacement 0.001447 0.001200 NO Predicted change in Energy=-1.885688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241215 0.005288 -0.056622 2 1 0 1.591633 -0.922418 -0.466446 3 1 0 1.998364 0.754255 0.084101 4 6 0 -0.076548 0.379637 -0.235018 5 1 0 -0.352224 1.391601 0.005342 6 6 0 -1.086254 -0.549155 -0.394063 7 1 0 -2.103519 -0.223044 -0.507351 8 1 0 -0.866405 -1.507269 -0.824068 9 6 0 1.126872 -0.766389 2.000424 10 1 0 0.905444 0.193228 2.426748 11 1 0 2.143978 -1.091428 2.118608 12 6 0 0.118080 -1.697153 1.843413 13 1 0 0.395340 -2.710260 1.610008 14 6 0 -1.199438 -1.324901 1.661512 15 1 0 -1.955541 -2.075020 1.521238 16 1 0 -1.552071 -0.395949 2.066325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073027 0.000000 3 H 1.074257 1.811011 0.000000 4 C 1.381471 2.128787 2.132471 0.000000 5 H 2.112996 3.058733 2.436735 1.076031 0.000000 6 C 2.416275 2.704744 3.382659 1.381106 2.113021 7 H 3.382682 3.760977 4.257977 2.132135 2.436589 8 H 2.705340 2.551841 3.761138 2.128677 3.058717 9 C 2.200000 2.515113 2.596950 2.785462 3.290137 10 H 2.513004 3.175860 2.645225 2.843246 2.980106 11 H 2.597959 2.648802 2.750812 3.554479 4.106379 12 C 2.787450 2.847284 3.555285 2.944624 3.624927 13 H 3.296568 2.989842 4.111075 3.629636 4.467558 14 C 3.267748 3.532743 4.127596 2.786244 3.292424 15 H 4.127539 4.226326 5.069864 3.555333 4.109262 16 H 3.531337 4.071238 4.225845 2.841634 2.980373 6 7 8 9 10 6 C 0.000000 7 H 1.074249 0.000000 8 H 1.072950 1.811076 0.000000 9 C 3.267826 4.125481 3.535507 0.000000 10 H 3.531992 4.223278 4.074179 1.073148 0.000000 11 H 4.128192 5.068627 4.230209 1.074300 1.810872 12 C 2.788301 3.554517 2.849688 1.381534 2.129264 13 H 3.298757 4.112633 2.993979 2.113338 3.059005 14 C 2.199996 2.595268 2.514413 2.416303 2.705704 15 H 2.598520 2.750798 2.647455 3.382811 3.761667 16 H 2.508779 2.637764 3.171678 2.705237 2.552727 11 12 13 14 15 11 H 0.000000 12 C 2.132346 0.000000 13 H 2.436601 1.075982 0.000000 14 C 3.382585 1.381128 2.113100 0.000000 15 H 4.257977 2.132249 2.436812 1.074266 0.000000 16 H 3.761277 2.128902 3.058868 1.072928 1.810853 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 1.070335 -1.208175 -0.254906 2 1 0 0.896962 -1.274624 -1.311747 3 1 0 1.357725 -2.129522 0.216850 4 6 0 1.439735 -0.000449 0.304919 5 1 0 1.800127 -0.001692 1.318801 6 6 0 1.071204 1.208099 -0.252801 7 1 0 1.356460 2.128452 0.222164 8 1 0 0.899307 1.277215 -1.309634 9 6 0 -1.069903 -1.207911 0.254391 10 1 0 -0.894089 -1.275338 1.310890 11 1 0 -1.358650 -2.129041 -0.217059 12 6 0 -1.441228 -0.000072 -0.304071 13 1 0 -1.808068 -0.001064 -1.315587 14 6 0 -1.070061 1.208391 0.252137 15 1 0 -1.358473 2.128934 -0.220586 16 1 0 -0.891798 1.277386 1.307900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609812 3.6637528 2.3296573 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 227.7098681491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.615182804 A.U. after 8 cycles Convg = 0.7063D-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 -0.000664890 -0.004016726 0.010627222 2 1 -0.000030935 0.000019015 0.000110860 3 1 0.000005166 -0.000009071 -0.000007077 4 6 0.000058998 0.000076533 0.000058870 5 1 -0.000017183 -0.000003882 -0.000044598 6 6 -0.000582953 -0.004000206 0.010421946 7 1 0.000010050 -0.000006186 -0.000121536 8 1 0.000010519 -0.000013519 0.000106784 9 6 0.000626039 0.004035534 -0.010580100 10 1 -0.000017456 -0.000147309 -0.000145005 11 1 -0.000012422 0.000013012 0.000021406 12 6 0.000059368 0.000033207 -0.000030405 13 1 0.000004346 0.000021800 -0.000099804 14 6 0.000503081 0.004067713 -0.010442031 15 1 -0.000005670 0.000012313 -0.000012045 16 1 0.000053943 -0.000082227 0.000135512 ------------------------------------------------------------------- Cartesian Forces: Max 0.010627222 RMS 0.003256620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005917808 RMS 0.001110488 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -3.25D-06 DEPred=-1.89D-06 R= 1.72D+00 SS= 1.41D+00 RLast= 1.51D-02 DXNew= 2.4000D+00 4.5226D-02 Trust test= 1.72D+00 RLast= 1.51D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00717 0.01438 0.01703 0.02721 0.03058 Eigenvalues --- 0.03353 0.03855 0.04702 0.05115 0.05491 Eigenvalues --- 0.05754 0.06242 0.07078 0.07797 0.08084 Eigenvalues --- 0.08603 0.09921 0.10088 0.11856 0.12228 Eigenvalues --- 0.13110 0.14185 0.14915 0.15075 0.15503 Eigenvalues --- 0.16840 0.29378 0.29670 0.30938 0.36529 Eigenvalues --- 0.36540 0.36939 0.36942 0.36951 0.37000 Eigenvalues --- 0.40287 0.41030 0.42798 0.46248 0.58978 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.67701506D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.62350 -1.89532 0.12861 0.25000 -0.10678 Iteration 1 RMS(Cart)= 0.00168108 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02773 0.00042 -0.00012 -0.00003 -0.00015 2.02758 R2 2.03005 0.00000 0.00005 -0.00005 0.00000 2.03005 R3 2.61060 0.00040 -0.00009 -0.00003 -0.00012 2.61048 R4 4.15740 -0.00592 0.00001 0.00000 0.00001 4.15740 R5 4.74889 -0.00207 0.00009 -0.00032 -0.00023 4.74865 R6 4.75288 -0.00236 -0.00288 -0.00053 -0.00341 4.74947 R7 2.03340 -0.00001 -0.00007 0.00000 -0.00007 2.03333 R8 2.60991 -0.00001 0.00035 -0.00007 0.00028 2.61019 R9 5.37296 -0.00146 0.00238 -0.00019 0.00218 5.37514 R10 2.03004 0.00000 0.00004 -0.00002 0.00002 2.03006 R11 2.02758 0.00047 -0.00007 0.00002 -0.00005 2.02753 R12 4.15739 -0.00586 -0.00001 0.00000 -0.00001 4.15738 R13 4.74090 -0.00205 0.00347 0.00123 0.00471 4.74562 R14 4.75155 -0.00252 -0.00167 -0.00045 -0.00211 4.74944 R15 2.02796 0.00043 -0.00017 -0.00012 -0.00029 2.02766 R16 2.03013 -0.00001 -0.00012 0.00005 -0.00007 2.03007 R17 2.61072 -0.00005 -0.00026 0.00000 -0.00026 2.61046 R18 2.03331 0.00000 0.00007 -0.00006 0.00001 2.03332 R19 2.60995 0.00015 0.00010 0.00013 0.00022 2.61018 R20 2.03007 0.00000 -0.00009 0.00005 -0.00004 2.03003 R21 2.02754 0.00033 0.00000 -0.00003 -0.00003 2.02751 A1 2.00715 -0.00001 0.00001 -0.00006 -0.00004 2.00711 A2 2.09032 -0.00064 -0.00012 0.00005 -0.00007 2.09025 A3 2.07798 0.00183 -0.00164 -0.00028 -0.00192 2.07606 A4 2.09474 0.00000 0.00012 0.00005 0.00017 2.09491 A5 1.73017 -0.00031 0.00051 0.00015 0.00065 1.73082 A6 1.48326 -0.00044 0.00062 0.00017 0.00079 1.48405 A7 1.73779 0.00020 0.00098 0.00004 0.00103 1.73881 A8 2.06052 0.00039 0.00072 0.00008 0.00080 2.06132 A9 2.12941 -0.00036 -0.00040 -0.00008 -0.00048 2.12893 A10 2.06108 -0.00005 -0.00001 0.00007 0.00006 2.06115 A11 1.51179 -0.00023 0.00323 0.00026 0.00349 1.51528 A12 1.89254 0.00058 -0.00131 0.00002 -0.00129 1.89124 A13 2.09474 0.00002 -0.00008 0.00018 0.00010 2.09484 A14 2.09079 -0.00063 -0.00002 -0.00020 -0.00022 2.09057 A15 1.73873 -0.00030 0.00026 0.00003 0.00028 1.73901 A16 1.55253 -0.00054 -0.00060 0.00011 -0.00049 1.55205 A17 2.00738 0.00015 0.00001 -0.00012 -0.00011 2.00728 A18 1.72831 -0.00006 0.00084 0.00051 0.00135 1.72966 A19 1.47973 -0.00007 0.00203 0.00067 0.00270 1.48243 A20 2.07786 0.00172 -0.00114 -0.00039 -0.00154 2.07633 A21 1.73126 -0.00022 0.00023 -0.00012 0.00011 1.73137 A22 1.73960 -0.00066 -0.00047 -0.00005 -0.00052 1.73908 A23 2.07515 0.00202 0.00040 -0.00009 0.00031 2.07547 A24 1.48487 -0.00027 0.00007 -0.00022 -0.00015 1.48472 A25 1.55246 -0.00084 -0.00031 -0.00006 -0.00037 1.55209 A26 2.00666 -0.00031 -0.00005 0.00026 0.00021 2.00687 A27 2.09085 -0.00026 -0.00070 0.00003 -0.00066 2.09019 A28 2.09438 0.00021 0.00081 -0.00015 0.00066 2.09504 A29 1.32635 -0.00160 -0.00011 0.00013 0.00002 1.32637 A30 2.06104 -0.00011 0.00024 -0.00005 0.00020 2.06124 A31 2.12934 0.00039 -0.00054 0.00005 -0.00050 2.12884 A32 2.06125 -0.00027 -0.00012 0.00010 -0.00003 2.06122 A33 1.74063 -0.00024 -0.00125 -0.00011 -0.00136 1.73927 A34 1.73191 -0.00025 -0.00073 -0.00015 -0.00088 1.73103 A35 1.55509 -0.00059 -0.00214 -0.00026 -0.00240 1.55269 A36 1.48419 -0.00026 -0.00010 -0.00004 -0.00013 1.48405 A37 2.07065 0.00209 0.00231 0.00077 0.00308 2.07374 A38 2.09487 -0.00004 0.00018 0.00009 0.00026 2.09513 A39 2.09116 -0.00053 -0.00066 -0.00001 -0.00067 2.09049 A40 2.00700 0.00003 0.00055 -0.00028 0.00026 2.00727 D1 -2.92754 0.00118 0.00194 -0.00003 0.00191 -2.92564 D2 0.48914 0.00130 0.00059 -0.00033 0.00026 0.48940 D3 -0.25327 -0.00039 0.00198 0.00005 0.00202 -0.25125 D4 -3.11978 -0.00027 0.00063 -0.00025 0.00038 -3.11940 D5 1.60472 -0.00063 0.00327 0.00027 0.00353 1.60826 D6 -1.26178 -0.00052 0.00191 -0.00002 0.00189 -1.25989 D7 -1.03675 -0.00004 0.00034 -0.00013 0.00021 -1.03653 D8 3.10356 0.00000 -0.00044 0.00008 -0.00036 3.10320 D9 3.10406 -0.00001 -0.00023 -0.00024 -0.00047 3.10359 D10 0.96118 0.00004 -0.00101 -0.00003 -0.00104 0.96014 D11 3.11631 0.00007 0.00066 0.00079 0.00146 3.11777 D12 -0.49084 -0.00101 0.00045 0.00044 0.00089 -0.48996 D13 1.25995 0.00034 -0.00049 0.00010 -0.00040 1.25956 D14 1.66138 0.00047 -0.00134 -0.00003 -0.00138 1.66000 D15 0.24990 0.00012 -0.00079 0.00050 -0.00030 0.24960 D16 2.92592 -0.00096 -0.00101 0.00014 -0.00087 2.92506 D17 -1.60647 0.00039 -0.00195 -0.00020 -0.00215 -1.60862 D18 -1.20504 0.00052 -0.00280 -0.00032 -0.00313 -1.20817 D19 1.92835 0.00016 0.00232 0.00086 0.00318 1.93152 D20 -1.67881 -0.00093 0.00210 0.00050 0.00260 -1.67621 D21 0.07198 0.00042 0.00116 0.00016 0.00132 0.07331 D22 0.47341 0.00055 0.00032 0.00003 0.00034 0.47375 D23 -3.11723 0.00028 0.00110 0.00000 0.00110 -3.11614 D24 1.09732 0.00035 0.00014 -0.00017 -0.00003 1.09729 D25 -0.95716 -0.00025 -0.00218 -0.00010 -0.00228 -0.95944 D26 -3.10107 -0.00006 -0.00176 -0.00011 -0.00188 -3.10295 D27 -3.09925 -0.00016 -0.00243 -0.00046 -0.00288 -3.10214 D28 1.04002 0.00003 -0.00201 -0.00047 -0.00248 1.03754 D29 0.52894 0.00037 -0.00027 0.00001 -0.00025 0.52870 D30 2.24924 0.00096 0.00002 -0.00016 -0.00014 2.24910 D31 -1.33811 0.00018 0.00038 0.00014 0.00052 -1.33760 D32 1.61099 -0.00038 -0.00315 0.00041 -0.00274 1.60825 D33 -1.25814 -0.00039 -0.00134 -0.00002 -0.00135 -1.25949 D34 1.21149 -0.00059 -0.00356 0.00035 -0.00320 1.20829 D35 -1.65763 -0.00059 -0.00175 -0.00007 -0.00181 -1.65945 D36 -2.92277 0.00120 -0.00352 0.00022 -0.00331 -2.92607 D37 0.49130 0.00119 -0.00172 -0.00021 -0.00192 0.48938 D38 -0.24939 0.00024 -0.00339 0.00064 -0.00276 -0.25214 D39 -3.11851 0.00023 -0.00158 0.00021 -0.00137 -3.11988 D40 1.25635 0.00070 0.00273 0.00007 0.00280 1.25915 D41 1.65678 0.00087 0.00247 0.00005 0.00252 1.65930 D42 3.11836 0.00022 0.00109 -0.00015 0.00094 3.11930 D43 -0.48860 -0.00108 0.00135 -0.00070 0.00065 -0.48795 D44 -1.61274 0.00067 0.00449 -0.00034 0.00415 -1.60859 D45 -1.21231 0.00084 0.00422 -0.00035 0.00387 -1.20844 D46 0.24927 0.00020 0.00285 -0.00055 0.00229 0.25156 D47 2.92549 -0.00110 0.00311 -0.00110 0.00201 2.92750 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008909 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-1.035042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240882 0.006027 -0.055884 2 1 0 1.591624 -0.921964 -0.464581 3 1 0 1.997907 0.755160 0.084631 4 6 0 -0.076796 0.379905 -0.235384 5 1 0 -0.353249 1.392349 0.001872 6 6 0 -1.085929 -0.549851 -0.393720 7 1 0 -2.103225 -0.224605 -0.509296 8 1 0 -0.864865 -1.508602 -0.821610 9 6 0 1.127006 -0.767318 2.000566 10 1 0 0.905096 0.191731 2.427526 11 1 0 2.144179 -1.092125 2.118494 12 6 0 0.118034 -1.697490 1.842412 13 1 0 0.394675 -2.709911 1.605294 14 6 0 -1.199509 -1.323943 1.662452 15 1 0 -1.956529 -2.073071 1.521996 16 1 0 -1.550375 -0.395266 2.069383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072950 0.000000 3 H 1.074259 1.810924 0.000000 4 C 1.381405 2.128619 2.132514 0.000000 5 H 2.113404 3.058783 2.437374 1.075992 0.000000 6 C 2.416026 2.704215 3.382590 1.381255 2.113162 7 H 3.382576 3.760348 4.258165 2.132340 2.436852 8 H 2.704553 2.550677 3.760499 2.128655 3.058658 9 C 2.200004 2.513311 2.597540 2.786526 3.293948 10 H 2.512880 3.174259 2.645912 2.844400 2.984747 11 H 2.598038 2.646988 2.751446 3.555325 4.109725 12 C 2.786806 2.845194 3.555167 2.944616 3.627230 13 H 3.294222 2.985602 4.109682 3.627305 4.467537 14 C 3.267569 3.532178 4.127427 2.786640 3.294226 15 H 4.127443 4.226219 5.069760 3.555118 4.109795 16 H 3.531135 4.070693 4.225284 2.843286 2.983836 6 7 8 9 10 6 C 0.000000 7 H 1.074260 0.000000 8 H 1.072922 1.811001 0.000000 9 C 3.267565 4.126541 3.532949 0.000000 10 H 3.531792 4.224720 4.071950 1.072993 0.000000 11 H 4.127817 5.069350 4.227529 1.074266 1.810832 12 C 2.786914 3.554422 2.845836 1.381397 2.128610 13 H 3.294557 4.109470 2.986544 2.113342 3.058778 14 C 2.199992 2.596486 2.513294 2.415952 2.704065 15 H 2.597713 2.750363 2.646288 3.382633 3.760081 16 H 2.511272 2.642793 3.172898 2.703984 2.549935 11 12 13 14 15 11 H 0.000000 12 C 2.132592 0.000000 13 H 2.437492 1.075989 0.000000 14 C 3.382596 1.381246 2.113196 0.000000 15 H 4.258387 2.132495 2.437348 1.074244 0.000000 16 H 3.760020 2.128589 3.058788 1.072912 1.810973 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 1.070204 1.208136 0.253896 2 1 0 0.895631 1.275071 1.310431 3 1 0 1.357926 2.129332 -0.217957 4 6 0 1.440291 0.000180 -0.304814 5 1 0 1.803642 0.000268 -1.317600 6 6 0 1.070552 -1.207890 0.253510 7 1 0 1.357266 -2.128833 -0.219455 8 1 0 0.896424 -1.275605 1.310040 9 6 0 -1.070412 1.207863 -0.253824 10 1 0 -0.895335 1.274702 -1.310325 11 1 0 -1.358843 2.129116 0.217500 12 6 0 -1.440535 -0.000123 0.304779 13 1 0 -1.803990 -0.000005 1.317524 14 6 0 -1.070247 -1.208089 -0.253385 15 1 0 -1.358015 -2.129271 0.218434 16 1 0 -0.893822 -1.275233 -1.309560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616917 3.6637835 2.3300197 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 227.7185247647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.615185096 A.U. after 15 cycles Convg = 0.5276D-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 -0.000617507 -0.003972107 0.010569113 2 1 -0.000007798 0.000003340 0.000051266 3 1 0.000002172 -0.000003886 -0.000005076 4 6 0.000007547 -0.000016235 -0.000017880 5 1 0.000014699 -0.000007602 0.000045092 6 6 -0.000591077 -0.003934090 0.010500734 7 1 0.000009090 -0.000006208 -0.000073523 8 1 0.000000206 -0.000010774 0.000058868 9 6 0.000566265 0.004027128 -0.010541815 10 1 0.000007685 -0.000043634 -0.000044458 11 1 -0.000003321 -0.000008048 -0.000037691 12 6 0.000003611 0.000017031 -0.000046322 13 1 0.000000153 -0.000005801 0.000021735 14 6 0.000612192 0.004004864 -0.010538699 15 1 -0.000003765 0.000001158 -0.000008058 16 1 -0.000000151 -0.000045137 0.000066714 ------------------------------------------------------------------- Cartesian Forces: Max 0.010569113 RMS 0.003256829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005895848 RMS 0.001109552 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -2.29D-06 DEPred=-1.04D-06 R= 2.21D+00 SS= 1.41D+00 RLast= 1.70D-02 DXNew= 2.4000D+00 5.1020D-02 Trust test= 2.21D+00 RLast= 1.70D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00716 0.01320 0.01393 0.02560 0.03002 Eigenvalues --- 0.03313 0.03712 0.04600 0.04791 0.05347 Eigenvalues --- 0.05743 0.06232 0.07052 0.07852 0.08068 Eigenvalues --- 0.08582 0.09973 0.10074 0.11781 0.12343 Eigenvalues --- 0.13191 0.14351 0.14914 0.15026 0.15474 Eigenvalues --- 0.16880 0.29367 0.29655 0.30954 0.36526 Eigenvalues --- 0.36542 0.36934 0.36941 0.36950 0.37011 Eigenvalues --- 0.40387 0.41062 0.42544 0.46363 0.58248 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 --- 1000.000001000.000001000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.27012240D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45270 -0.88476 0.48347 -0.03753 -0.01388 Iteration 1 RMS(Cart)= 0.00036045 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02758 0.00044 -0.00011 0.00004 -0.00007 2.02751 R2 2.03005 0.00000 -0.00001 0.00000 0.00000 2.03005 R3 2.61048 0.00043 -0.00004 -0.00008 -0.00012 2.61036 R4 4.15740 -0.00590 0.00000 0.00000 0.00000 4.15740 R5 4.74865 -0.00203 -0.00023 -0.00015 -0.00037 4.74828 R6 4.74947 -0.00231 -0.00106 -0.00005 -0.00111 4.74836 R7 2.03333 0.00000 -0.00002 0.00001 -0.00001 2.03332 R8 2.61019 -0.00002 -0.00001 0.00005 0.00004 2.61023 R9 5.37514 -0.00146 0.00018 -0.00018 0.00000 5.37514 R10 2.03006 0.00000 0.00001 -0.00001 -0.00001 2.03005 R11 2.02753 0.00049 -0.00012 0.00009 -0.00003 2.02750 R12 4.15738 -0.00588 0.00000 0.00000 0.00000 4.15738 R13 4.74562 -0.00212 0.00084 0.00073 0.00157 4.74719 R14 4.74944 -0.00251 -0.00071 -0.00017 -0.00088 4.74856 R15 2.02766 0.00050 -0.00023 0.00007 -0.00016 2.02750 R16 2.03007 0.00000 -0.00001 -0.00002 -0.00003 2.03004 R17 2.61046 -0.00001 -0.00003 -0.00007 -0.00009 2.61037 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.61018 0.00011 0.00001 0.00000 0.00001 2.61019 R20 2.03003 0.00000 0.00001 -0.00001 0.00000 2.03003 R21 2.02751 0.00038 -0.00011 0.00009 -0.00002 2.02749 A1 2.00711 -0.00001 -0.00001 0.00003 0.00002 2.00712 A2 2.09025 -0.00064 0.00004 -0.00003 0.00001 2.09026 A3 2.07606 0.00186 -0.00059 -0.00001 -0.00060 2.07547 A4 2.09491 0.00000 0.00011 0.00000 0.00011 2.09502 A5 1.73082 -0.00030 0.00006 0.00006 0.00011 1.73093 A6 1.48405 -0.00045 0.00014 0.00001 0.00016 1.48421 A7 1.73881 0.00017 0.00019 -0.00002 0.00016 1.73897 A8 2.06132 0.00034 0.00008 -0.00003 0.00005 2.06137 A9 2.12893 -0.00033 -0.00012 -0.00003 -0.00015 2.12878 A10 2.06115 -0.00003 0.00007 0.00005 0.00012 2.06127 A11 1.51528 -0.00029 0.00041 -0.00008 0.00033 1.51561 A12 1.89124 0.00061 -0.00016 0.00003 -0.00014 1.89110 A13 2.09484 0.00003 0.00015 -0.00001 0.00014 2.09499 A14 2.09057 -0.00063 -0.00005 -0.00007 -0.00012 2.09045 A15 1.73901 -0.00031 0.00000 0.00001 0.00000 1.73902 A16 1.55205 -0.00053 -0.00010 0.00005 -0.00005 1.55199 A17 2.00728 0.00014 -0.00010 -0.00001 -0.00010 2.00717 A18 1.72966 -0.00007 0.00035 0.00029 0.00065 1.73031 A19 1.48243 -0.00010 0.00063 0.00033 0.00096 1.48339 A20 2.07633 0.00174 -0.00046 -0.00018 -0.00064 2.07569 A21 1.73137 -0.00023 -0.00003 -0.00013 -0.00016 1.73121 A22 1.73908 -0.00064 -0.00017 0.00003 -0.00013 1.73894 A23 2.07547 0.00201 0.00004 -0.00009 -0.00005 2.07542 A24 1.48472 -0.00029 -0.00011 -0.00014 -0.00025 1.48447 A25 1.55209 -0.00083 -0.00015 -0.00001 -0.00017 1.55193 A26 2.00687 -0.00032 0.00016 0.00004 0.00020 2.00708 A27 2.09019 -0.00022 -0.00016 0.00015 -0.00001 2.09017 A28 2.09504 0.00018 0.00012 -0.00010 0.00002 2.09506 A29 1.32637 -0.00162 0.00011 0.00003 0.00014 1.32650 A30 2.06124 -0.00010 -0.00001 0.00006 0.00004 2.06128 A31 2.12884 0.00038 -0.00003 -0.00005 -0.00007 2.12877 A32 2.06122 -0.00026 -0.00001 0.00005 0.00004 2.06126 A33 1.73927 -0.00020 -0.00025 -0.00001 -0.00026 1.73902 A34 1.73103 -0.00024 -0.00020 -0.00001 -0.00021 1.73083 A35 1.55269 -0.00055 -0.00047 -0.00007 -0.00054 1.55215 A36 1.48405 -0.00026 -0.00003 -0.00004 -0.00007 1.48399 A37 2.07374 0.00205 0.00059 0.00043 0.00102 2.07476 A38 2.09513 -0.00005 0.00010 -0.00012 -0.00002 2.09511 A39 2.09049 -0.00049 -0.00006 -0.00003 -0.00008 2.09040 A40 2.00727 0.00000 -0.00007 -0.00001 -0.00007 2.00720 D1 -2.92564 0.00116 -0.00020 -0.00010 -0.00030 -2.92594 D2 0.48940 0.00128 -0.00035 -0.00007 -0.00042 0.48899 D3 -0.25125 -0.00039 0.00012 -0.00009 0.00004 -0.25122 D4 -3.11940 -0.00027 -0.00002 -0.00006 -0.00008 -3.11948 D5 1.60826 -0.00065 0.00035 -0.00003 0.00032 1.60857 D6 -1.25989 -0.00053 0.00021 -0.00001 0.00020 -1.25969 D7 -1.03653 -0.00006 0.00007 -0.00007 0.00001 -1.03653 D8 3.10320 0.00001 0.00000 0.00007 0.00008 3.10328 D9 3.10359 -0.00003 -0.00012 -0.00008 -0.00020 3.10339 D10 0.96014 0.00004 -0.00019 0.00006 -0.00013 0.96001 D11 3.11777 0.00006 0.00050 0.00038 0.00088 3.11865 D12 -0.48996 -0.00102 0.00048 0.00017 0.00065 -0.48930 D13 1.25956 0.00034 0.00002 0.00002 0.00004 1.25960 D14 1.66000 0.00049 -0.00016 -0.00003 -0.00019 1.65981 D15 0.24960 0.00012 0.00035 0.00042 0.00077 0.25037 D16 2.92506 -0.00095 0.00033 0.00021 0.00055 2.92561 D17 -1.60862 0.00040 -0.00012 0.00006 -0.00006 -1.60868 D18 -1.20817 0.00056 -0.00031 0.00001 -0.00030 -1.20846 D19 1.93152 0.00011 0.00077 0.00036 0.00114 1.93266 D20 -1.67621 -0.00096 0.00075 0.00016 0.00091 -1.67529 D21 0.07331 0.00039 0.00030 0.00000 0.00030 0.07361 D22 0.47375 0.00055 0.00011 -0.00005 0.00007 0.47382 D23 -3.11614 0.00027 0.00015 -0.00011 0.00004 -3.11610 D24 1.09729 0.00034 -0.00005 -0.00014 -0.00019 1.09710 D25 -0.95944 -0.00023 -0.00042 -0.00002 -0.00043 -0.95987 D26 -3.10295 -0.00005 -0.00039 0.00012 -0.00027 -3.10321 D27 -3.10214 -0.00015 -0.00068 -0.00010 -0.00078 -3.10292 D28 1.03754 0.00004 -0.00066 0.00004 -0.00062 1.03692 D29 0.52870 0.00041 -0.00010 0.00004 -0.00006 0.52864 D30 2.24910 0.00095 -0.00010 -0.00017 -0.00027 2.24883 D31 -1.33760 0.00017 0.00021 0.00001 0.00022 -1.33738 D32 1.60825 -0.00036 -0.00045 0.00024 -0.00021 1.60804 D33 -1.25949 -0.00036 -0.00023 -0.00002 -0.00025 -1.25974 D34 1.20829 -0.00056 -0.00056 0.00025 -0.00032 1.20797 D35 -1.65945 -0.00057 -0.00035 -0.00001 -0.00036 -1.65980 D36 -2.92607 0.00123 -0.00068 0.00019 -0.00049 -2.92656 D37 0.48938 0.00122 -0.00046 -0.00007 -0.00053 0.48884 D38 -0.25214 0.00028 -0.00034 0.00041 0.00007 -0.25207 D39 -3.11988 0.00027 -0.00012 0.00015 0.00003 -3.11985 D40 1.25915 0.00066 0.00052 -0.00001 0.00051 1.25967 D41 1.65930 0.00084 0.00047 0.00001 0.00048 1.65978 D42 3.11930 0.00022 0.00016 -0.00007 0.00009 3.11939 D43 -0.48795 -0.00109 0.00009 -0.00046 -0.00036 -0.48831 D44 -1.60859 0.00063 0.00074 -0.00027 0.00047 -1.60811 D45 -1.20844 0.00081 0.00069 -0.00025 0.00044 -1.20800 D46 0.25156 0.00019 0.00037 -0.00033 0.00005 0.25161 D47 2.92750 -0.00112 0.00031 -0.00072 -0.00040 2.92710 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001693 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-1.479183D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0004 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0059 ! ! R5 R(1,10) 2.5129 -DE/DX = -0.002 ! ! R6 R(2,9) 2.5133 -DE/DX = -0.0023 ! ! R7 R(4,5) 1.076 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3813 -DE/DX = 0.0 ! ! R9 R(4,10) 2.8444 -DE/DX = -0.0015 ! ! R10 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0729 -DE/DX = 0.0005 ! ! R12 R(6,14) 2.2 -DE/DX = -0.0059 ! ! R13 R(6,16) 2.5113 -DE/DX = -0.0021 ! ! R14 R(8,14) 2.5133 -DE/DX = -0.0025 ! ! R15 R(9,10) 1.073 -DE/DX = 0.0005 ! ! R16 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R17 R(9,12) 1.3814 -DE/DX = 0.0 ! ! R18 R(12,13) 1.076 -DE/DX = 0.0 ! ! R19 R(12,14) 1.3812 -DE/DX = 0.0001 ! ! R20 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0729 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 114.9987 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7624 -DE/DX = -0.0006 ! ! A3 A(2,1,10) 118.9496 -DE/DX = 0.0019 ! ! A4 A(3,1,4) 120.0294 -DE/DX = 0.0 ! ! A5 A(3,1,9) 99.1687 -DE/DX = -0.0003 ! ! A6 A(3,1,10) 85.0298 -DE/DX = -0.0005 ! ! A7 A(4,1,9) 99.6266 -DE/DX = 0.0002 ! ! A8 A(1,4,5) 118.1051 -DE/DX = 0.0003 ! ! A9 A(1,4,6) 121.9785 -DE/DX = -0.0003 ! ! A10 A(5,4,6) 118.0951 -DE/DX = 0.0 ! ! A11 A(5,4,10) 86.8191 -DE/DX = -0.0003 ! ! A12 A(6,4,10) 108.3601 -DE/DX = 0.0006 ! ! A13 A(4,6,7) 120.0255 -DE/DX = 0.0 ! ! A14 A(4,6,8) 119.7807 -DE/DX = -0.0006 ! ! A15 A(4,6,14) 99.6382 -DE/DX = -0.0003 ! ! A16 A(4,6,16) 88.9256 -DE/DX = -0.0005 ! ! A17 A(7,6,8) 115.0085 -DE/DX = 0.0001 ! ! A18 A(7,6,14) 99.1021 -DE/DX = -0.0001 ! ! A19 A(7,6,16) 84.937 -DE/DX = -0.0001 ! ! A20 A(8,6,16) 118.9647 -DE/DX = 0.0017 ! ! A21 A(1,9,11) 99.2002 -DE/DX = -0.0002 ! ! A22 A(1,9,12) 99.6417 -DE/DX = -0.0006 ! ! A23 A(2,9,10) 118.9155 -DE/DX = 0.002 ! ! A24 A(2,9,11) 85.0682 -DE/DX = -0.0003 ! ! A25 A(2,9,12) 88.9284 -DE/DX = -0.0008 ! ! A26 A(10,9,11) 114.9853 -DE/DX = -0.0003 ! ! A27 A(10,9,12) 119.7588 -DE/DX = -0.0002 ! ! A28 A(11,9,12) 120.037 -DE/DX = 0.0002 ! ! A29 A(4,10,9) 75.9952 -DE/DX = -0.0016 ! ! A30 A(9,12,13) 118.1003 -DE/DX = -0.0001 ! ! A31 A(9,12,14) 121.9734 -DE/DX = 0.0004 ! ! A32 A(13,12,14) 118.0992 -DE/DX = -0.0003 ! ! A33 A(6,14,12) 99.6531 -DE/DX = -0.0002 ! ! A34 A(6,14,15) 99.1809 -DE/DX = -0.0002 ! ! A35 A(8,14,12) 88.9625 -DE/DX = -0.0005 ! ! A36 A(8,14,15) 85.03 -DE/DX = -0.0003 ! ! A37 A(8,14,16) 118.8164 -DE/DX = 0.0021 ! ! A38 A(12,14,15) 120.0424 -DE/DX = 0.0 ! ! A39 A(12,14,16) 119.776 -DE/DX = -0.0005 ! ! A40 A(15,14,16) 115.0079 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -167.6267 -DE/DX = 0.0012 ! ! D2 D(2,1,4,6) 28.0407 -DE/DX = 0.0013 ! ! D3 D(3,1,4,5) -14.3957 -DE/DX = -0.0004 ! ! D4 D(3,1,4,6) -178.7283 -DE/DX = -0.0003 ! ! D5 D(9,1,4,5) 92.1463 -DE/DX = -0.0006 ! ! D6 D(9,1,4,6) -72.1863 -DE/DX = -0.0005 ! ! D7 D(3,1,9,11) -59.3891 -DE/DX = -0.0001 ! ! D8 D(3,1,9,12) 177.8003 -DE/DX = 0.0 ! ! D9 D(4,1,9,11) 177.8225 -DE/DX = 0.0 ! ! D10 D(4,1,9,12) 55.0119 -DE/DX = 0.0 ! ! D11 D(1,4,6,7) 178.6352 -DE/DX = 0.0001 ! ! D12 D(1,4,6,8) -28.0725 -DE/DX = -0.001 ! ! D13 D(1,4,6,14) 72.1672 -DE/DX = 0.0003 ! ! D14 D(1,4,6,16) 95.1112 -DE/DX = 0.0005 ! ! D15 D(5,4,6,7) 14.3011 -DE/DX = 0.0001 ! ! D16 D(5,4,6,8) 167.5934 -DE/DX = -0.001 ! ! D17 D(5,4,6,14) -92.1669 -DE/DX = 0.0004 ! ! D18 D(5,4,6,16) -69.2229 -DE/DX = 0.0006 ! ! D19 D(10,4,6,7) 110.6681 -DE/DX = 0.0001 ! ! D20 D(10,4,6,8) -96.0395 -DE/DX = -0.001 ! ! D21 D(10,4,6,14) 4.2002 -DE/DX = 0.0004 ! ! D22 D(10,4,6,16) 27.1441 -DE/DX = 0.0005 ! ! D23 D(5,4,10,9) -178.5414 -DE/DX = 0.0003 ! ! D24 D(6,4,10,9) 62.87 -DE/DX = 0.0003 ! ! D25 D(4,6,14,12) -54.9719 -DE/DX = -0.0002 ! ! D26 D(4,6,14,15) -177.7857 -DE/DX = 0.0 ! ! D27 D(7,6,14,12) -177.7393 -DE/DX = -0.0001 ! ! D28 D(7,6,14,15) 59.4469 -DE/DX = 0.0 ! ! D29 D(2,9,10,4) 30.2921 -DE/DX = 0.0004 ! ! D30 D(11,9,10,4) 128.8641 -DE/DX = 0.001 ! ! D31 D(12,9,10,4) -76.6386 -DE/DX = 0.0002 ! ! D32 D(1,9,12,13) 92.1458 -DE/DX = -0.0004 ! ! D33 D(1,9,12,14) -72.1633 -DE/DX = -0.0004 ! ! D34 D(2,9,12,13) 69.2298 -DE/DX = -0.0006 ! ! D35 D(2,9,12,14) -95.0793 -DE/DX = -0.0006 ! ! D36 D(10,9,12,13) -167.6517 -DE/DX = 0.0012 ! ! D37 D(10,9,12,14) 28.0393 -DE/DX = 0.0012 ! ! D38 D(11,9,12,13) -14.4468 -DE/DX = 0.0003 ! ! D39 D(11,9,12,14) -178.7559 -DE/DX = 0.0003 ! ! D40 D(9,12,14,6) 72.1441 -DE/DX = 0.0007 ! ! D41 D(9,12,14,8) 95.0708 -DE/DX = 0.0008 ! ! D42 D(9,12,14,15) 178.7227 -DE/DX = 0.0002 ! ! D43 D(9,12,14,16) -27.9574 -DE/DX = -0.0011 ! ! D44 D(13,12,14,6) -92.1652 -DE/DX = 0.0006 ! ! D45 D(13,12,14,8) -69.2384 -DE/DX = 0.0008 ! ! D46 D(13,12,14,15) 14.4135 -DE/DX = 0.0002 ! ! D47 D(13,12,14,16) 167.7334 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.240882 0.006027 -0.055884 2 1 0 1.591624 -0.921964 -0.464581 3 1 0 1.997907 0.755160 0.084631 4 6 0 -0.076796 0.379905 -0.235384 5 1 0 -0.353249 1.392349 0.001872 6 6 0 -1.085929 -0.549851 -0.393720 7 1 0 -2.103225 -0.224605 -0.509296 8 1 0 -0.864865 -1.508602 -0.821610 9 6 0 1.127006 -0.767318 2.000566 10 1 0 0.905096 0.191731 2.427526 11 1 0 2.144179 -1.092125 2.118494 12 6 0 0.118034 -1.697490 1.842412 13 1 0 0.394675 -2.709911 1.605294 14 6 0 -1.199509 -1.323943 1.662452 15 1 0 -1.956529 -2.073071 1.521996 16 1 0 -1.550375 -0.395266 2.069383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072950 0.000000 3 H 1.074259 1.810924 0.000000 4 C 1.381405 2.128619 2.132514 0.000000 5 H 2.113404 3.058783 2.437374 1.075992 0.000000 6 C 2.416026 2.704215 3.382590 1.381255 2.113162 7 H 3.382576 3.760348 4.258165 2.132340 2.436852 8 H 2.704553 2.550677 3.760499 2.128655 3.058658 9 C 2.200004 2.513311 2.597540 2.786526 3.293948 10 H 2.512880 3.174259 2.645912 2.844400 2.984747 11 H 2.598038 2.646988 2.751446 3.555325 4.109725 12 C 2.786806 2.845194 3.555167 2.944616 3.627230 13 H 3.294222 2.985602 4.109682 3.627305 4.467537 14 C 3.267569 3.532178 4.127427 2.786640 3.294226 15 H 4.127443 4.226219 5.069760 3.555118 4.109795 16 H 3.531135 4.070693 4.225284 2.843286 2.983836 6 7 8 9 10 6 C 0.000000 7 H 1.074260 0.000000 8 H 1.072922 1.811001 0.000000 9 C 3.267565 4.126541 3.532949 0.000000 10 H 3.531792 4.224720 4.071950 1.072993 0.000000 11 H 4.127817 5.069350 4.227529 1.074266 1.810832 12 C 2.786914 3.554422 2.845836 1.381397 2.128610 13 H 3.294557 4.109470 2.986544 2.113342 3.058778 14 C 2.199992 2.596486 2.513294 2.415952 2.704065 15 H 2.597713 2.750363 2.646288 3.382633 3.760081 16 H 2.511272 2.642793 3.172898 2.703984 2.549935 11 12 13 14 15 11 H 0.000000 12 C 2.132592 0.000000 13 H 2.437492 1.075989 0.000000 14 C 3.382596 1.381246 2.113196 0.000000 15 H 4.258387 2.132495 2.437348 1.074244 0.000000 16 H 3.760020 2.128589 3.058788 1.072912 1.810973 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 1.070204 1.208136 0.253896 2 1 0 0.895631 1.275071 1.310431 3 1 0 1.357926 2.129332 -0.217957 4 6 0 1.440291 0.000180 -0.304814 5 1 0 1.803642 0.000268 -1.317600 6 6 0 1.070552 -1.207890 0.253510 7 1 0 1.357266 -2.128833 -0.219455 8 1 0 0.896424 -1.275605 1.310040 9 6 0 -1.070412 1.207863 -0.253824 10 1 0 -0.895335 1.274702 -1.310325 11 1 0 -1.358843 2.129116 0.217500 12 6 0 -1.440535 -0.000123 0.304779 13 1 0 -1.803990 -0.000005 1.317524 14 6 0 -1.070247 -1.208089 -0.253385 15 1 0 -1.358015 -2.129271 0.218434 16 1 0 -0.893822 -1.275233 -1.309560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616917 3.6637835 2.3300197 ********************************************************************** 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 -11.16963 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74719 -0.65312 -0.63691 -0.60334 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50423 -0.49623 Alpha occ. eigenvalues -- -0.47967 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28178 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31972 0.32722 0.32984 0.37699 0.38177 Alpha virt. eigenvalues -- 0.38741 0.38749 0.41749 0.53952 0.53997 Alpha virt. eigenvalues -- 0.58235 0.58631 0.87531 0.88085 0.88580 Alpha virt. eigenvalues -- 0.93210 0.98206 0.99649 1.06221 1.07155 Alpha virt. eigenvalues -- 1.07222 1.08351 1.11642 1.13242 1.18320 Alpha virt. eigenvalues -- 1.24298 1.30015 1.30330 1.31628 1.33879 Alpha virt. eigenvalues -- 1.34738 1.38112 1.40391 1.41090 1.43295 Alpha virt. eigenvalues -- 1.46199 1.51038 1.60785 1.64799 1.65628 Alpha virt. eigenvalues -- 1.75801 1.86356 1.97253 2.23372 2.26210 Alpha virt. eigenvalues -- 2.66229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303950 0.397084 0.389690 0.441176 -0.040885 -0.106014 2 H 0.397084 0.469733 -0.023620 -0.051666 0.002195 0.000592 3 H 0.389690 -0.023620 0.470979 -0.046107 -0.002139 0.003065 4 C 0.441176 -0.051666 -0.046107 5.272870 0.405901 0.441396 5 H -0.040885 0.002195 -0.002139 0.405901 0.464210 -0.040918 6 C -0.106014 0.000592 0.003065 0.441396 -0.040918 5.304286 7 H 0.003066 -0.000016 -0.000058 -0.046142 -0.002141 0.389703 8 H 0.000586 0.001811 -0.000016 -0.051636 0.002195 0.397106 9 C 0.096612 -0.011839 -0.006593 -0.036318 0.000129 -0.016866 10 H -0.011854 0.000522 -0.000244 -0.003744 0.000265 0.000322 11 H -0.006568 -0.000244 -0.000046 0.000512 -0.000007 0.000124 12 C -0.036269 -0.003738 0.000512 -0.038459 0.000025 -0.036251 13 H 0.000134 0.000265 -0.000007 0.000026 0.000003 0.000131 14 C -0.016852 0.000322 0.000124 -0.036310 0.000134 0.096204 15 H 0.000123 -0.000005 0.000000 0.000512 -0.000007 -0.006561 16 H 0.000324 0.000002 -0.000005 -0.003754 0.000266 -0.011903 7 8 9 10 11 12 1 C 0.003066 0.000586 0.096612 -0.011854 -0.006568 -0.036269 2 H -0.000016 0.001811 -0.011839 0.000522 -0.000244 -0.003738 3 H -0.000058 -0.000016 -0.006593 -0.000244 -0.000046 0.000512 4 C -0.046142 -0.051636 -0.036318 -0.003744 0.000512 -0.038459 5 H -0.002141 0.002195 0.000129 0.000265 -0.000007 0.000025 6 C 0.389703 0.397106 -0.016866 0.000322 0.000124 -0.036251 7 H 0.470991 -0.023611 0.000124 -0.000005 0.000000 0.000514 8 H -0.023611 0.469634 0.000320 0.000002 -0.000005 -0.003739 9 C 0.000124 0.000320 5.304019 0.397089 0.389700 0.441193 10 H -0.000005 0.000002 0.397089 0.469804 -0.023639 -0.051674 11 H 0.000000 -0.000005 0.389700 -0.023639 0.470976 -0.046095 12 C 0.000514 -0.003739 0.441193 -0.051674 -0.046095 5.272644 13 H -0.000007 0.000265 -0.040889 0.002195 -0.002141 0.405884 14 C -0.006600 -0.011820 -0.105996 0.000583 0.003065 0.441403 15 H -0.000048 -0.000246 0.003063 -0.000016 -0.000058 -0.046102 16 H -0.000248 0.000524 0.000592 0.001813 -0.000016 -0.051656 13 14 15 16 1 C 0.000134 -0.016852 0.000123 0.000324 2 H 0.000265 0.000322 -0.000005 0.000002 3 H -0.000007 0.000124 0.000000 -0.000005 4 C 0.000026 -0.036310 0.000512 -0.003754 5 H 0.000003 0.000134 -0.000007 0.000266 6 C 0.000131 0.096204 -0.006561 -0.011903 7 H -0.000007 -0.006600 -0.000048 -0.000248 8 H 0.000265 -0.011820 -0.000246 0.000524 9 C -0.040889 -0.105996 0.003063 0.000592 10 H 0.002195 0.000583 -0.000016 0.001813 11 H -0.002141 0.003065 -0.000058 -0.000016 12 C 0.405884 0.441403 -0.046102 -0.051656 13 H 0.464219 -0.040912 -0.002137 0.002195 14 C -0.040912 5.304220 0.389721 0.397118 15 H -0.002137 0.389721 0.470891 -0.023610 16 H 0.002195 0.397118 -0.023610 0.469675 Mulliken atomic charges: 1 1 C -0.414304 2 H 0.218602 3 H 0.214467 4 C -0.248258 5 H 0.210775 6 C -0.414415 7 H 0.214479 8 H 0.218631 9 C -0.414340 10 H 0.218580 11 H 0.214443 12 C -0.248194 13 H 0.210777 14 C -0.414405 15 H 0.214480 16 H 0.218684 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018765 4 C -0.037483 6 C 0.018694 9 C 0.018683 12 C -0.037417 14 C 0.018758 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0004 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6215 ZZ= -36.6088 XY= -0.0002 XZ= -1.9061 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2405 YY= 3.1139 ZZ= 2.1266 XY= -0.0002 XZ= -1.9061 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0055 YYY= -0.0035 ZZZ= 0.0038 XYY= -0.0055 XXY= 0.0128 XXZ= 0.0076 XZZ= 0.0084 YZZ= -0.0031 YYZ= -0.0030 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9173 YYYY= -307.7720 ZZZZ= -87.0873 XXXY= 0.0021 XXXZ= -13.5749 YYYX= 0.0081 YYYZ= 0.0013 ZZZX= -2.5944 ZZZY= -0.0020 XXYY= -116.4216 XXZZ= -78.7497 YYZZ= -68.7591 XXYZ= -0.0054 YYXZ= -4.1309 ZZXY= -0.0067 N-N= 2.277185247647D+02 E-N=-9.937095733495D+02 KE= 2.311154921260D+02 1|1|UNPC-CHWS-LAP10|FOpt|RHF|3-21G|C6H10|CG507|16-Feb-2011|0||# opt=mo dredundant hf/3-21g geom=connectivity||chair frozen coordinate||0,1|C, 1.2408818806,0.0060270631,-0.0558839114|H,1.5916243675,-0.9219643962,- 0.4645806927|H,1.9979066681,0.7551602275,0.0846308018|C,-0.0767959576, 0.3799046267,-0.2353835193|H,-0.3532488371,1.3923487362,0.0018718704|C ,-1.0859286864,-0.5498514761,-0.3937203029|H,-2.1032246085,-0.22460461 93,-0.5092964952|H,-0.8648647891,-1.5086023414,-0.8216095285|C,1.12700 60044,-0.7673180427,2.000565914|H,0.9050959345,0.1917309926,2.42752649 66|H,2.1441785321,-1.0921250785,2.1184939279|C,0.1180337241,-1.6974900 832,1.8424122888|H,0.3946753721,-2.7099108806,1.6052939163|C,-1.199508 5807,-1.3239428562,1.6624523443|H,-1.9565285044,-2.07307093,1.52199630 03|H,-1.5503752995,-0.3952658421,2.0693830397||Version=IA32W-G09RevB.0 1|State=1-A|HF=-231.6151851|RMSD=5.276e-009|RMSF=3.257e-003|Dipole=-0. 0001771,0.0000889,-0.000155|Quadrupole=2.2695893,1.2075757,-3.477165,- 0.0275586,0.3596438,2.0120365|PG=C01 [X(C6H10)]||@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 2 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 16 14:47:28 2011.