Entering Link 1 = C:\G09W\l1.exe PID= 1724. 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 09-Dec-2011 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Cope\new\an ti2_sp4109.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70322 2.29586 -0.01954 C 1.26081 0.88801 -0.01936 H 1.08041 2.8459 -0.92197 H 1.07681 2.82644 0.89596 H 0.88363 0.33798 0.88306 H 0.88357 0.33778 -0.92163 C -0.83678 2.29586 -0.01954 C -1.55341 3.20387 -0.66763 H -1.29338 1.48287 0.56076 H -2.65167 3.20388 -0.66761 H -1.09681 4.01686 -1.24793 C 2.80081 0.88804 -0.01942 C 3.51748 0.10445 0.77456 H 3.25736 1.58968 -0.73037 H 4.61575 0.10448 0.77453 H 3.06093 -0.5972 1.48551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9995 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -63.0297 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.4834 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.1698 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 179.1406 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -59.3463 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.4866 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.4842 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 179.9973 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -144.49 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 35.5113 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -23.1203 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 156.881 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 95.4223 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -84.5765 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 134.63 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -45.3687 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 13.2593 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -166.7394 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -104.0033 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 75.9979 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703215 2.295859 -0.019535 2 6 0 1.260806 0.888008 -0.019357 3 1 0 1.080409 2.845897 -0.921971 4 1 0 1.076808 2.826444 0.895957 5 1 0 0.883631 0.337984 0.883061 6 1 0 0.883567 0.337783 -0.921632 7 6 0 -0.836785 2.295859 -0.019535 8 6 0 -1.553408 3.203870 -0.667625 9 1 0 -1.293379 1.482867 0.560763 10 1 0 -2.651675 3.203881 -0.667610 11 1 0 -1.096814 4.016860 -1.247927 12 6 0 2.800806 0.888037 -0.019424 13 6 0 3.517479 0.104445 0.774565 14 1 0 3.257357 1.589678 -0.730369 15 1 0 4.615745 0.104479 0.774531 16 1 0 3.060928 -0.597198 1.485508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 3.096206 2.495980 0.000000 6 H 2.163416 1.122122 2.515826 3.087783 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 2.758221 8 C 2.517311 3.701793 2.670175 3.083063 4.069040 9 H 2.232508 2.685937 3.113073 2.745058 2.480727 10 H 3.535505 4.592495 3.757832 4.060639 4.807945 11 H 2.776850 4.105785 2.493532 3.276883 4.690138 12 C 2.526233 1.540000 2.758183 2.750911 2.189200 13 C 3.654172 2.517311 4.041423 3.657990 2.646406 14 H 2.743650 2.232508 2.520695 2.988197 3.131208 15 H 4.554183 3.535505 4.784568 4.466309 3.740986 16 H 4.024145 2.776850 4.644708 4.000704 2.445021 6 7 8 9 10 6 H 0.000000 7 C 2.758161 0.000000 8 C 3.770653 1.325916 0.000000 9 H 2.871900 1.098263 2.130353 0.000000 10 H 4.558177 2.130336 1.098267 2.513117 0.000000 11 H 4.190941 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 3.900517 4.974177 4.177654 5.959264 13 C 3.141500 4.938877 6.115574 5.009003 7.053001 14 H 2.690483 4.214970 5.074743 4.731557 6.125867 15 H 4.106160 5.929821 7.052978 6.071524 8.031280 16 H 3.377782 5.082037 6.354227 4.913432 7.191519 11 12 13 14 15 11 H 0.000000 12 C 5.146863 0.000000 13 C 6.378806 1.325916 0.000000 14 H 5.011775 1.098263 2.130353 0.000000 15 H 7.213210 2.130336 1.098267 2.513117 0.000000 16 H 6.785869 2.130353 1.098263 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577104 -0.361712 -0.283813 2 6 0 0.588874 0.368363 0.348990 3 1 0 -0.686260 -1.372285 0.191620 4 1 0 -0.355021 -0.509212 -1.373832 5 1 0 0.698037 1.378907 -0.126437 6 1 0 0.375673 0.538057 1.437523 7 6 0 -1.890777 0.427163 -0.130393 8 6 0 -3.063081 -0.162803 0.058542 9 1 0 -1.777969 1.517981 -0.190170 10 1 0 -3.999943 0.399791 0.167936 11 1 0 -3.175888 -1.253620 0.118323 12 6 0 1.902521 -0.420565 0.195613 13 6 0 3.039926 0.147613 -0.180601 14 1 0 1.820934 -1.491915 0.423063 15 1 0 3.976763 -0.415022 -0.290002 16 1 0 3.121514 1.218964 -0.408048 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7322420 1.3097564 1.2690227 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 210.3322448034 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) = -231.682279814 A.U. after 11 cycles Convg = 0.7804D-08 -V/T = 2.0040 ********************************************************************** 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 -- -11.18124 -11.18084 -11.17721 -11.17683 -11.16664 Alpha occ. eigenvalues -- -11.16597 -1.09412 -1.04609 -0.97528 -0.84751 Alpha occ. eigenvalues -- -0.76091 -0.74585 -0.64074 -0.63413 -0.60743 Alpha occ. eigenvalues -- -0.57647 -0.55799 -0.51863 -0.48897 -0.47934 Alpha occ. eigenvalues -- -0.45283 -0.36574 -0.35794 Alpha virt. eigenvalues -- 0.17899 0.18996 0.27117 0.28410 0.29652 Alpha virt. eigenvalues -- 0.31228 0.31933 0.32502 0.35673 0.36704 Alpha virt. eigenvalues -- 0.37628 0.38943 0.46131 0.49660 0.51754 Alpha virt. eigenvalues -- 0.59271 0.59724 0.88122 0.89609 0.94665 Alpha virt. eigenvalues -- 0.95464 0.98702 1.00040 1.00793 1.03304 Alpha virt. eigenvalues -- 1.08621 1.10294 1.11506 1.11636 1.13576 Alpha virt. eigenvalues -- 1.17049 1.22441 1.26022 1.29645 1.31049 Alpha virt. eigenvalues -- 1.33541 1.34808 1.37764 1.38685 1.39752 Alpha virt. eigenvalues -- 1.43345 1.45452 1.59710 1.65307 1.69476 Alpha virt. eigenvalues -- 1.73466 1.75700 1.99904 2.07388 2.18014 Alpha virt. eigenvalues -- 2.54372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.470325 0.213101 0.389312 0.380759 -0.046475 -0.050650 2 C 0.213101 5.464781 -0.046267 -0.051663 0.389692 0.380679 3 H 0.389312 -0.046267 0.508489 -0.020610 0.002974 -0.001543 4 H 0.380759 -0.051663 -0.020610 0.509169 -0.001688 0.003369 5 H -0.046475 0.389692 0.002974 -0.001688 0.511088 -0.022348 6 H -0.050650 0.380679 -0.001543 0.003369 -0.022348 0.512516 7 C 0.276444 -0.077117 -0.045570 -0.043792 -0.001078 0.000438 8 C -0.080453 0.002323 0.001258 -0.001336 0.000115 0.000152 9 H -0.040151 -0.001311 0.001898 0.001069 0.002249 0.000484 10 H 0.002530 -0.000067 0.000049 -0.000056 0.000001 -0.000004 11 H -0.002172 0.000042 0.001799 0.000203 0.000001 0.000010 12 C -0.080306 0.282130 -0.000973 0.000555 -0.046020 -0.043070 13 C 0.001996 -0.079997 0.000132 0.000308 0.001881 -0.000702 14 H -0.000723 -0.039824 0.002113 0.000329 0.001884 0.000642 15 H -0.000069 0.002568 0.000001 -0.000006 0.000062 -0.000058 16 H 0.000058 -0.002352 0.000002 0.000019 0.002026 0.000143 7 8 9 10 11 12 1 C 0.276444 -0.080453 -0.040151 0.002530 -0.002172 -0.080306 2 C -0.077117 0.002323 -0.001311 -0.000067 0.000042 0.282130 3 H -0.045570 0.001258 0.001898 0.000049 0.001799 -0.000973 4 H -0.043792 -0.001336 0.001069 -0.000056 0.000203 0.000555 5 H -0.001078 0.000115 0.002249 0.000001 0.000001 -0.046020 6 H 0.000438 0.000152 0.000484 -0.000004 0.000010 -0.043070 7 C 5.252201 0.548723 0.393738 -0.047775 -0.051928 0.004172 8 C 0.548723 5.190938 -0.034189 0.390726 0.397605 -0.000061 9 H 0.393738 -0.034189 0.455340 -0.001843 0.001876 -0.000007 10 H -0.047775 0.390726 -0.001843 0.474072 -0.023141 0.000000 11 H -0.051928 0.397605 0.001876 -0.023141 0.472122 0.000000 12 C 0.004172 -0.000061 -0.000007 0.000000 0.000000 5.249317 13 C -0.000059 0.000000 0.000001 0.000000 0.000000 0.547873 14 H -0.000024 0.000001 0.000001 0.000000 0.000000 0.393083 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.048026 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.051608 13 14 15 16 1 C 0.001996 -0.000723 -0.000069 0.000058 2 C -0.079997 -0.039824 0.002568 -0.002352 3 H 0.000132 0.002113 0.000001 0.000002 4 H 0.000308 0.000329 -0.000006 0.000019 5 H 0.001881 0.001884 0.000062 0.002026 6 H -0.000702 0.000642 -0.000058 0.000143 7 C -0.000059 -0.000024 0.000000 -0.000001 8 C 0.000000 0.000001 0.000000 0.000000 9 H 0.000001 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.547873 0.393083 -0.048026 -0.051608 13 C 5.189527 -0.034083 0.390566 0.397330 14 H -0.034083 0.455581 -0.001822 0.001876 15 H 0.390566 -0.001822 0.474249 -0.023112 16 H 0.397330 0.001876 -0.023112 0.471809 Mulliken atomic charges: 1 1 C -0.433525 2 C -0.436718 3 H 0.206938 4 H 0.223372 5 H 0.205635 6 H 0.219941 7 C -0.208372 8 C -0.415801 9 H 0.220845 10 H 0.205508 11 H 0.203583 12 C -0.207058 13 C -0.414771 14 H 0.220965 15 H 0.205647 16 H 0.203811 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003215 2 C -0.011142 7 C 0.012473 8 C -0.006711 12 C 0.013907 13 C -0.005313 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 947.8765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0145 Y= -0.0068 Z= 0.0111 Tot= 0.0195 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7687 YY= -36.5910 ZZ= -42.4295 XY= 0.1344 XZ= -1.1442 YZ= -0.9689 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4944 YY= 2.6721 ZZ= -3.1664 XY= 0.1344 XZ= -1.1442 YZ= -0.9689 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6909 YYY= 0.0146 ZZZ= 0.2383 XYY= -0.2618 XXY= -0.6360 XXZ= -1.3692 XZZ= 0.6386 YZZ= -0.0014 YYZ= 0.1592 XYZ= -1.1556 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1065.6807 YYYY= -103.4406 ZZZZ= -71.3148 XXXY= -4.0530 XXXZ= -26.1430 YYYX= 1.9202 YYYZ= -4.4927 ZZZX= -0.1286 ZZZY= 0.6721 XXYY= -194.8966 XXZZ= -230.4780 YYZZ= -31.9629 XXYZ= -4.3105 YYXZ= -1.2514 ZZXY= 0.9802 N-N= 2.103322448034D+02 E-N=-9.584006444672D+02 KE= 2.307689931705D+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 -0.003155031 0.028831233 0.001285155 2 6 0.003550990 -0.032045406 -0.000483790 3 1 -0.008794717 -0.008898506 0.020637951 4 1 -0.007738477 -0.008940901 -0.019203820 5 1 0.009402380 0.009851467 -0.019281741 6 1 0.008264886 0.010969576 0.017340189 7 6 0.006367515 0.004371998 -0.002930052 8 6 -0.009695855 0.000820419 -0.001422333 9 1 0.002396190 0.014127233 -0.008813593 10 1 0.017060967 -0.001721173 0.001861930 11 1 -0.004151707 -0.013899236 0.009237795 12 6 -0.007577509 -0.004278472 0.002558335 13 6 0.009554581 -0.000690291 0.001694012 14 1 -0.002643120 -0.012079950 0.011198149 15 1 -0.017042309 0.001545603 -0.001969860 16 1 0.004201214 0.012036404 -0.011708327 ------------------------------------------------------------------- Cartesian Forces: Max 0.032045406 RMS 0.011285112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023915161 RMS 0.008821754 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00577 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04192 Eigenvalues --- 0.04243 0.05481 0.05528 0.09048 0.09102 Eigenvalues --- 0.12667 0.12697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-1.61113238D-02 EMin= 2.36824099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03913227 RMS(Int)= 0.00064598 Iteration 2 RMS(Cart)= 0.00078804 RMS(Int)= 0.00006952 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00006952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.01650 0.00000 0.05070 0.05070 2.91222 R2 2.12055 -0.02392 0.00000 -0.07256 -0.07256 2.04798 R3 2.12055 -0.02247 0.00000 -0.06818 -0.06818 2.05237 R4 2.91018 -0.01198 0.00000 -0.03975 -0.03975 2.87043 R5 2.12049 -0.02350 0.00000 -0.07128 -0.07128 2.04921 R6 2.12050 -0.02210 0.00000 -0.06705 -0.06705 2.05345 R7 2.91018 -0.01351 0.00000 -0.04483 -0.04483 2.86535 R8 2.50562 -0.01660 0.00000 -0.02674 -0.02674 2.47888 R9 2.07542 -0.01611 0.00000 -0.04540 -0.04540 2.03002 R10 2.07542 -0.01706 0.00000 -0.04808 -0.04808 2.02734 R11 2.07542 -0.01690 0.00000 -0.04761 -0.04761 2.02780 R12 2.50562 -0.01657 0.00000 -0.02669 -0.02669 2.47893 R13 2.07542 -0.01607 0.00000 -0.04527 -0.04527 2.03014 R14 2.07542 -0.01704 0.00000 -0.04803 -0.04803 2.02740 R15 2.07542 -0.01702 0.00000 -0.04795 -0.04795 2.02747 A1 1.90927 0.00074 0.00000 0.01006 0.01013 1.91939 A2 1.89327 0.00072 0.00000 0.01254 0.01253 1.90580 A3 1.94790 0.00297 0.00000 0.01661 0.01655 1.96445 A4 1.88854 -0.00101 0.00000 -0.01824 -0.01842 1.87013 A5 1.91361 -0.00205 0.00000 -0.01431 -0.01446 1.89915 A6 1.91020 -0.00146 0.00000 -0.00747 -0.00772 1.90248 A7 1.90927 0.00070 0.00000 0.01068 0.01072 1.91999 A8 1.90922 -0.00047 0.00000 0.00082 0.00086 1.91008 A9 1.94788 0.00303 0.00000 0.01367 0.01368 1.96156 A10 1.86847 0.00028 0.00000 -0.00179 -0.00191 1.86656 A11 1.91365 -0.00218 0.00000 -0.01357 -0.01369 1.89995 A12 1.91363 -0.00146 0.00000 -0.01039 -0.01044 1.90319 A13 2.14180 0.00723 0.00000 0.03061 0.03060 2.17240 A14 1.99956 0.00129 0.00000 0.01256 0.01255 2.01211 A15 2.14183 -0.00852 0.00000 -0.04318 -0.04319 2.09865 A16 2.14180 -0.00125 0.00000 -0.00710 -0.00710 2.13470 A17 2.14183 -0.00265 0.00000 -0.01506 -0.01506 2.12677 A18 1.99956 0.00390 0.00000 0.02216 0.02216 2.02172 A19 2.14180 0.00726 0.00000 0.03076 0.03076 2.17256 A20 1.99956 0.00097 0.00000 0.01076 0.01076 2.01032 A21 2.14183 -0.00824 0.00000 -0.04152 -0.04152 2.10031 A22 2.14180 -0.00126 0.00000 -0.00715 -0.00715 2.13465 A23 2.14183 -0.00265 0.00000 -0.01503 -0.01503 2.12680 A24 1.99956 0.00391 0.00000 0.02218 0.02218 2.02174 D1 3.14158 -0.00034 0.00000 -0.00521 -0.00522 3.13637 D2 -1.10008 0.00012 0.00000 -0.00077 -0.00082 -1.10090 D3 1.02073 -0.00006 0.00000 -0.00434 -0.00441 1.01632 D4 1.08507 0.00004 0.00000 0.00383 0.00392 1.08899 D5 3.12659 0.00050 0.00000 0.00826 0.00831 3.13491 D6 -1.03579 0.00032 0.00000 0.00469 0.00473 -1.03106 D7 -1.02078 -0.00048 0.00000 -0.00549 -0.00548 -1.02626 D8 1.02074 -0.00001 0.00000 -0.00106 -0.00108 1.01966 D9 3.14155 -0.00019 0.00000 -0.00463 -0.00467 3.13688 D10 -2.52183 0.00074 0.00000 0.03899 0.03895 -2.48288 D11 0.61979 0.00100 0.00000 0.04751 0.04759 0.66738 D12 -0.40353 0.00223 0.00000 0.05289 0.05269 -0.35083 D13 2.73809 0.00249 0.00000 0.06141 0.06133 2.79942 D14 1.66543 -0.00110 0.00000 0.01768 0.01774 1.68317 D15 -1.47614 -0.00083 0.00000 0.02620 0.02637 -1.44976 D16 2.34974 -0.00024 0.00000 -0.02830 -0.02831 2.32143 D17 -0.79183 -0.00030 0.00000 -0.03024 -0.03027 -0.82211 D18 0.23142 -0.00164 0.00000 -0.04154 -0.04144 0.18998 D19 -2.91015 -0.00170 0.00000 -0.04348 -0.04340 -2.95355 D20 -1.81520 0.00016 0.00000 -0.02534 -0.02540 -1.84060 D21 1.32641 0.00010 0.00000 -0.02728 -0.02736 1.29905 D22 -3.14157 0.00059 0.00000 0.01423 0.01414 -3.12743 D23 0.00003 0.00063 0.00000 0.01498 0.01489 0.01492 D24 0.00000 0.00031 0.00000 0.00502 0.00510 0.00510 D25 -3.14159 0.00034 0.00000 0.00577 0.00585 -3.13574 D26 -3.14157 -0.00028 0.00000 -0.00634 -0.00632 3.13529 D27 0.00003 -0.00033 0.00000 -0.00744 -0.00742 -0.00739 D28 0.00000 -0.00022 0.00000 -0.00424 -0.00426 -0.00426 D29 -3.14159 -0.00027 0.00000 -0.00534 -0.00536 3.13624 Item Value Threshold Converged? Maximum Force 0.023915 0.000450 NO RMS Force 0.008822 0.000300 NO Maximum Displacement 0.132322 0.001800 NO RMS Displacement 0.039066 0.001200 NO Predicted change in Energy=-8.604210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693823 2.305135 -0.003550 2 6 0 1.269366 0.875706 -0.023867 3 1 0 1.059761 2.863710 -0.857125 4 1 0 1.042577 2.817843 0.888103 5 1 0 0.907728 0.317927 0.832879 6 1 0 0.917323 0.356676 -0.911257 7 6 0 -0.824939 2.322009 -0.021695 8 6 0 -1.549903 3.197890 -0.675907 9 1 0 -1.299321 1.552888 0.559169 10 1 0 -2.622433 3.185067 -0.654311 11 1 0 -1.103335 3.973380 -1.268078 12 6 0 2.785548 0.863359 -0.012277 13 6 0 3.516039 0.106133 0.771172 14 1 0 3.253487 1.533625 -0.709350 15 1 0 4.588489 0.121530 0.746161 16 1 0 3.074482 -0.568125 1.479335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541081 0.000000 3 H 1.083746 2.165736 0.000000 4 H 1.086069 2.157550 1.745915 0.000000 5 H 2.166649 1.084395 3.059451 2.504160 0.000000 6 H 2.161106 1.086640 2.511661 3.051349 1.744593 7 C 1.518964 2.545174 2.131544 2.135698 2.783663 8 C 2.506667 3.710252 2.637207 3.051478 4.075607 9 H 2.203440 2.719680 3.047853 2.681939 2.543838 10 H 3.492180 4.569103 3.701751 3.993269 4.784795 11 H 2.758958 4.095528 2.465610 3.254124 4.671266 12 C 2.540494 1.516277 2.773718 2.769231 2.130257 13 C 3.660698 2.504370 4.035948 3.672201 2.617623 14 H 2.765006 2.199882 2.569707 3.014829 3.059245 15 H 4.527540 3.489743 4.747841 4.456876 3.687017 16 H 4.015235 2.757301 4.614720 3.992865 2.428542 6 7 8 9 10 6 H 0.000000 7 C 2.772965 0.000000 8 C 3.770290 1.311767 0.000000 9 H 2.916606 1.074238 2.072254 0.000000 10 H 4.538247 2.091902 1.072825 2.426348 0.000000 11 H 4.158236 2.087582 1.073067 3.039082 1.818188 12 C 2.134282 3.894017 4.968558 4.181884 5.920202 13 C 3.105908 4.937898 6.108745 5.032468 7.013749 14 H 2.623669 4.210461 5.083645 4.726264 6.103829 15 H 4.034822 5.893804 7.011856 6.062183 7.958893 16 H 3.350153 5.080498 6.341362 4.947278 7.147989 11 12 13 14 15 11 H 0.000000 12 C 5.135433 0.000000 13 C 6.360248 1.311793 0.000000 14 H 5.024587 1.074306 2.073310 0.000000 15 H 7.161757 2.091922 1.072852 2.427912 0.000000 16 H 6.754828 2.087472 1.072889 3.039694 1.818072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588488 -0.357179 -0.297996 2 6 0 0.602820 0.370428 0.354924 3 1 0 -0.704345 -1.342641 0.137835 4 1 0 -0.385477 -0.496652 -1.355767 5 1 0 0.722512 1.354561 -0.084474 6 1 0 0.400885 0.518129 1.412371 7 6 0 -1.893345 0.404363 -0.140980 8 6 0 -3.059106 -0.156872 0.075237 9 1 0 -1.814596 1.472243 -0.227111 10 1 0 -3.962251 0.414655 0.168175 11 1 0 -3.166694 -1.220242 0.170853 12 6 0 1.902080 -0.396078 0.201669 13 6 0 3.037063 0.136070 -0.184896 14 1 0 1.845887 -1.442711 0.437326 15 1 0 3.938263 -0.438850 -0.276103 16 1 0 3.119666 1.177113 -0.430859 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3776741 1.3105698 1.2740198 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 212.0652838708 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) = -231.690394316 A.U. after 11 cycles Convg = 0.4974D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004604225 0.003762311 0.000075619 2 6 0.003876234 -0.004766394 -0.000054382 3 1 0.001689857 0.000098399 -0.000587037 4 1 0.000898887 -0.001492036 0.001143822 5 1 -0.001425103 0.000523316 0.000638532 6 1 -0.000759760 0.001853426 -0.001210731 7 6 0.007234304 -0.004063416 0.001832909 8 6 -0.003669707 0.002666122 -0.003207088 9 1 -0.001875475 -0.000281188 0.001688539 10 1 -0.000431629 -0.000668239 0.000802944 11 1 0.000854581 0.000800847 -0.000903054 12 6 -0.007127058 0.003706988 -0.002151467 13 6 0.003911155 -0.002122384 0.003367041 14 1 0.001900565 0.000175314 -0.001526637 15 1 0.000433609 0.000506040 -0.000888835 16 1 -0.000906235 -0.000699106 0.000979826 ------------------------------------------------------------------- Cartesian Forces: Max 0.007234304 RMS 0.002547916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005316637 RMS 0.001338841 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.11D-03 DEPred=-8.60D-03 R= 9.43D-01 SS= 1.41D+00 RLast= 2.61D-01 DXNew= 5.0454D-01 7.8388D-01 Trust test= 9.43D-01 RLast= 2.61D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00577 0.01432 0.01435 Eigenvalues --- 0.03067 0.03069 0.03069 0.03069 0.04103 Eigenvalues --- 0.04107 0.05430 0.05460 0.09264 0.09433 Eigenvalues --- 0.12789 0.12798 0.15665 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16037 0.21715 0.21952 Eigenvalues --- 0.22000 0.22126 0.27936 0.28521 0.30832 Eigenvalues --- 0.31335 0.31348 0.31350 0.31832 0.33807 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.36030 Eigenvalues --- 0.60481 0.63314 RFO step: Lambda=-1.81635537D-03 EMin= 2.35633985D-03 Quartic linear search produced a step of -0.01638. Iteration 1 RMS(Cart)= 0.09068098 RMS(Int)= 0.00315363 Iteration 2 RMS(Cart)= 0.00437271 RMS(Int)= 0.00004063 Iteration 3 RMS(Cart)= 0.00000678 RMS(Int)= 0.00004024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91222 0.00074 -0.00083 0.00517 0.00434 2.91656 R2 2.04798 0.00108 0.00119 -0.00073 0.00045 2.04844 R3 2.05237 0.00052 0.00112 -0.00222 -0.00110 2.05127 R4 2.87043 -0.00213 0.00065 -0.00949 -0.00884 2.86159 R5 2.04921 0.00071 0.00117 -0.00182 -0.00065 2.04856 R6 2.05345 0.00035 0.00110 -0.00270 -0.00160 2.05186 R7 2.86535 -0.00180 0.00073 -0.00866 -0.00792 2.85742 R8 2.47888 0.00531 0.00044 0.00706 0.00750 2.48638 R9 2.03002 0.00194 0.00074 0.00301 0.00376 2.03377 R10 2.02734 0.00046 0.00079 -0.00140 -0.00061 2.02674 R11 2.02780 0.00143 0.00078 0.00143 0.00221 2.03001 R12 2.47893 0.00532 0.00044 0.00707 0.00751 2.48644 R13 2.03014 0.00193 0.00074 0.00298 0.00372 2.03386 R14 2.02740 0.00046 0.00079 -0.00138 -0.00059 2.02681 R15 2.02747 0.00146 0.00079 0.00148 0.00227 2.02974 A1 1.91939 -0.00075 -0.00017 -0.00844 -0.00858 1.91082 A2 1.90580 -0.00044 -0.00021 -0.00827 -0.00848 1.89732 A3 1.96445 -0.00171 -0.00027 -0.00774 -0.00800 1.95645 A4 1.87013 0.00019 0.00030 0.00443 0.00461 1.87474 A5 1.89915 0.00170 0.00024 0.01360 0.01379 1.91293 A6 1.90248 0.00111 0.00013 0.00719 0.00725 1.90973 A7 1.91999 -0.00083 -0.00018 -0.00875 -0.00889 1.91110 A8 1.91008 -0.00072 -0.00001 -0.01194 -0.01197 1.89812 A9 1.96156 -0.00163 -0.00022 -0.00846 -0.00869 1.95287 A10 1.86656 0.00049 0.00003 0.00990 0.00979 1.87635 A11 1.89995 0.00169 0.00022 0.01410 0.01426 1.91421 A12 1.90319 0.00113 0.00017 0.00631 0.00635 1.90954 A13 2.17240 0.00083 -0.00050 0.00539 0.00488 2.17728 A14 2.01211 0.00073 -0.00021 0.00581 0.00560 2.01770 A15 2.09865 -0.00156 0.00071 -0.01125 -0.01055 2.08809 A16 2.13470 -0.00117 0.00012 -0.00745 -0.00734 2.12736 A17 2.12677 0.00029 0.00025 0.00089 0.00114 2.12791 A18 2.02172 0.00087 -0.00036 0.00656 0.00620 2.02791 A19 2.17256 0.00102 -0.00050 0.00624 0.00573 2.17829 A20 2.01032 0.00069 -0.00018 0.00561 0.00542 2.01574 A21 2.10031 -0.00171 0.00068 -0.01186 -0.01119 2.08912 A22 2.13465 -0.00110 0.00012 -0.00703 -0.00691 2.12774 A23 2.12680 0.00021 0.00025 0.00037 0.00062 2.12742 A24 2.02174 0.00089 -0.00036 0.00665 0.00629 2.02802 D1 3.13637 -0.00006 0.00009 -0.00236 -0.00227 3.13410 D2 -1.10090 -0.00038 0.00001 -0.00250 -0.00251 -1.10341 D3 1.01632 -0.00053 0.00007 -0.00844 -0.00835 1.00797 D4 1.08899 0.00040 -0.00006 0.00204 0.00198 1.09097 D5 3.13491 0.00009 -0.00014 0.00189 0.00174 3.13664 D6 -1.03106 -0.00006 -0.00008 -0.00405 -0.00410 -1.03516 D7 -1.02626 0.00042 0.00009 0.00378 0.00387 -1.02240 D8 1.01966 0.00011 0.00002 0.00363 0.00362 1.02328 D9 3.13688 -0.00004 0.00008 -0.00230 -0.00222 3.13466 D10 -2.48288 0.00070 -0.00064 0.18091 0.18027 -2.30261 D11 0.66738 0.00081 -0.00078 0.18833 0.18757 0.85495 D12 -0.35083 -0.00018 -0.00086 0.17464 0.17371 -0.17713 D13 2.79942 -0.00007 -0.00100 0.18206 0.18101 2.98043 D14 1.68317 0.00160 -0.00029 0.19146 0.19121 1.87438 D15 -1.44976 0.00172 -0.00043 0.19887 0.19851 -1.25125 D16 2.32143 -0.00045 0.00046 -0.13716 -0.13669 2.18474 D17 -0.82211 -0.00057 0.00050 -0.14454 -0.14406 -0.96617 D18 0.18998 0.00050 0.00068 -0.13034 -0.12958 0.06040 D19 -2.95355 0.00038 0.00071 -0.13773 -0.13695 -3.09051 D20 -1.84060 -0.00164 0.00042 -0.15346 -0.15310 -1.99370 D21 1.29905 -0.00176 0.00045 -0.16084 -0.16047 1.13858 D22 -3.12743 0.00025 -0.00023 0.01054 0.01029 -3.11714 D23 0.01492 0.00025 -0.00024 0.01051 0.01025 0.02517 D24 0.00510 0.00015 -0.00008 0.00286 0.00279 0.00789 D25 -3.13574 0.00014 -0.00010 0.00283 0.00275 -3.13298 D26 3.13529 -0.00027 0.00010 -0.01060 -0.01047 3.12482 D27 -0.00739 -0.00021 0.00012 -0.00865 -0.00851 -0.01590 D28 -0.00426 -0.00015 0.00007 -0.00288 -0.00283 -0.00709 D29 3.13624 -0.00008 0.00009 -0.00093 -0.00086 3.13538 Item Value Threshold Converged? Maximum Force 0.005317 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.246157 0.001800 NO RMS Displacement 0.090893 0.001200 NO Predicted change in Energy=-1.194600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703355 2.310820 0.061215 2 6 0 1.257837 0.876493 -0.070211 3 1 0 1.094477 2.924628 -0.742084 4 1 0 1.055454 2.735941 0.995867 5 1 0 0.872850 0.264328 0.737381 6 1 0 0.901944 0.448713 -1.002572 7 6 0 -0.810364 2.341159 0.032942 8 6 0 -1.530422 3.154596 -0.709349 9 1 0 -1.301891 1.644247 0.689430 10 1 0 -2.602431 3.151650 -0.676949 11 1 0 -1.078366 3.858974 -1.382758 12 6 0 2.769610 0.852526 -0.051118 13 6 0 3.498998 0.135885 0.776926 14 1 0 3.252058 1.472017 -0.787217 15 1 0 4.570863 0.142639 0.739483 16 1 0 3.054723 -0.489861 1.528413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543378 0.000000 3 H 1.083987 2.161702 0.000000 4 H 1.085484 2.152911 1.748600 0.000000 5 H 2.161957 1.084051 3.052070 2.491792 0.000000 6 H 2.153722 1.085795 2.497013 3.041173 1.749937 7 C 1.514287 2.536404 2.137644 2.136435 2.764539 8 C 2.509080 3.656862 2.635157 3.125666 4.027703 9 H 2.204537 2.778256 3.071024 2.615870 2.576038 10 H 3.490000 4.521741 3.704444 4.043668 4.734399 11 H 2.767014 4.009465 2.450451 3.387070 4.606920 12 C 2.531532 1.512084 2.752656 2.753499 2.136682 13 C 3.613614 2.507777 3.983240 3.574791 2.629585 14 H 2.814127 2.201286 2.601398 3.098703 3.073035 15 H 4.485385 3.488594 4.692523 4.375963 3.700016 16 H 3.940231 2.766103 4.544938 3.832295 2.440309 6 7 8 9 10 6 H 0.000000 7 C 2.754204 0.000000 8 C 3.650231 1.315734 0.000000 9 H 3.024741 1.076226 2.071222 0.000000 10 H 4.437628 2.091014 1.072502 2.414676 0.000000 11 H 3.961823 2.092795 1.074236 3.041207 1.822429 12 C 2.134597 3.878055 4.921694 4.213354 5.876773 13 C 3.163726 4.897689 6.051173 5.033026 6.959600 14 H 2.572267 4.234541 5.070429 4.790469 6.091663 15 H 4.073009 5.855792 6.956772 6.061895 7.906742 16 H 3.452718 5.018966 6.270024 4.923251 7.080086 11 12 13 14 15 11 H 0.000000 12 C 5.061513 0.000000 13 C 6.283143 1.315765 0.000000 14 H 4.980442 1.076274 2.071901 0.000000 15 H 7.087231 2.091292 1.072540 2.416052 0.000000 16 H 6.668561 2.092417 1.074091 3.041389 1.822401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569671 -0.305897 -0.386848 2 6 0 0.582332 0.319862 0.427603 3 1 0 -0.677298 -1.350293 -0.117255 4 1 0 -0.312108 -0.267274 -1.440625 5 1 0 0.695153 1.362388 0.152691 6 1 0 0.323233 0.286172 1.481493 7 6 0 -1.882599 0.414560 -0.162729 8 6 0 -3.026343 -0.177337 0.106833 9 1 0 -1.845968 1.486503 -0.251376 10 1 0 -3.934965 0.377686 0.235733 11 1 0 -3.103324 -1.243735 0.211005 12 6 0 1.888863 -0.408889 0.207838 13 6 0 3.008349 0.158806 -0.186767 14 1 0 1.868313 -1.466598 0.405816 15 1 0 3.914097 -0.401445 -0.313577 16 1 0 3.067278 1.209972 -0.399483 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4272786 1.3283512 1.2996084 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 212.4031439332 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) = -231.691776235 A.U. after 12 cycles Convg = 0.3722D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002960470 0.001953951 -0.000417247 2 6 0.002258649 -0.002018156 -0.000028703 3 1 0.000201007 0.000842049 -0.000318709 4 1 0.000240413 -0.000467047 0.000971641 5 1 -0.000213704 -0.000632706 0.000382158 6 1 -0.000280207 0.000312976 -0.000659013 7 6 0.002390939 0.000801248 0.000484569 8 6 0.000111448 -0.000551786 -0.001074735 9 1 -0.000081455 0.000099275 0.000983642 10 1 -0.000688593 -0.000427938 -0.000131272 11 1 0.000281059 0.000387692 0.000123690 12 6 -0.001674453 -0.000792498 -0.000424177 13 6 -0.000114438 0.000493520 0.000698096 14 1 0.000190746 -0.000019567 -0.000679640 15 1 0.000650362 0.000482983 0.000098162 16 1 -0.000311303 -0.000463994 -0.000008462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002960470 RMS 0.000924286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002685681 RMS 0.000571977 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.38D-03 DEPred=-1.19D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 5.77D-01 DXNew= 8.4853D-01 1.7319D+00 Trust test= 1.16D+00 RLast= 5.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00241 0.00577 0.01421 0.01496 Eigenvalues --- 0.03069 0.03069 0.03069 0.03245 0.04158 Eigenvalues --- 0.04186 0.05487 0.05502 0.09137 0.09559 Eigenvalues --- 0.12725 0.12806 0.15700 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16143 0.21402 0.21960 Eigenvalues --- 0.22005 0.22092 0.27468 0.28531 0.31066 Eigenvalues --- 0.31348 0.31350 0.31398 0.31883 0.33865 Eigenvalues --- 0.33875 0.33875 0.33875 0.33976 0.35608 Eigenvalues --- 0.60481 0.64381 RFO step: Lambda=-6.26840841D-04 EMin= 1.47413126D-03 Quartic linear search produced a step of 0.79953. Iteration 1 RMS(Cart)= 0.09846258 RMS(Int)= 0.01996028 Iteration 2 RMS(Cart)= 0.03384533 RMS(Int)= 0.00052028 Iteration 3 RMS(Cart)= 0.00078279 RMS(Int)= 0.00007019 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00007019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91656 0.00269 0.00347 0.01349 0.01696 2.93353 R2 2.04844 0.00079 0.00036 0.00262 0.00298 2.05142 R3 2.05127 0.00073 -0.00088 0.00316 0.00227 2.05354 R4 2.86159 -0.00201 -0.00707 -0.00841 -0.01548 2.84611 R5 2.04856 0.00072 -0.00052 0.00281 0.00229 2.05085 R6 2.05186 0.00053 -0.00128 0.00236 0.00108 2.05293 R7 2.85742 -0.00126 -0.00634 -0.00449 -0.01083 2.84660 R8 2.48638 0.00041 0.00599 -0.00292 0.00308 2.48945 R9 2.03377 0.00057 0.00300 0.00020 0.00320 2.03697 R10 2.02674 0.00069 -0.00049 0.00278 0.00230 2.02903 R11 2.03001 0.00029 0.00177 -0.00049 0.00128 2.03129 R12 2.48644 0.00034 0.00600 -0.00310 0.00290 2.48933 R13 2.03386 0.00054 0.00297 0.00005 0.00302 2.03689 R14 2.02681 0.00065 -0.00047 0.00260 0.00213 2.02893 R15 2.02974 0.00039 0.00181 -0.00004 0.00178 2.03152 A1 1.91082 0.00023 -0.00686 0.00688 0.00006 1.91087 A2 1.89732 -0.00004 -0.00678 0.00170 -0.00508 1.89225 A3 1.95645 -0.00058 -0.00640 -0.00119 -0.00759 1.94885 A4 1.87474 0.00003 0.00368 0.00104 0.00460 1.87933 A5 1.91293 0.00014 0.01102 -0.00565 0.00532 1.91826 A6 1.90973 0.00025 0.00579 -0.00262 0.00306 1.91279 A7 1.91110 0.00018 -0.00711 0.00598 -0.00108 1.91002 A8 1.89812 -0.00007 -0.00957 0.00343 -0.00615 1.89197 A9 1.95287 -0.00052 -0.00695 -0.00015 -0.00711 1.94576 A10 1.87635 0.00001 0.00783 -0.00234 0.00534 1.88169 A11 1.91421 0.00012 0.01140 -0.00625 0.00509 1.91931 A12 1.90954 0.00030 0.00508 -0.00069 0.00424 1.91378 A13 2.17728 0.00034 0.00390 0.00098 0.00471 2.18199 A14 2.01770 -0.00037 0.00447 -0.00572 -0.00142 2.01628 A15 2.08809 0.00003 -0.00844 0.00529 -0.00332 2.08477 A16 2.12736 -0.00017 -0.00587 0.00163 -0.00424 2.12312 A17 2.12791 -0.00008 0.00091 -0.00172 -0.00080 2.12711 A18 2.02791 0.00025 0.00495 0.00009 0.00504 2.03295 A19 2.17829 0.00018 0.00458 -0.00067 0.00372 2.18200 A20 2.01574 -0.00015 0.00433 -0.00357 0.00057 2.01631 A21 2.08912 -0.00004 -0.00895 0.00458 -0.00456 2.08456 A22 2.12774 -0.00019 -0.00552 0.00122 -0.00430 2.12344 A23 2.12742 -0.00007 0.00050 -0.00128 -0.00078 2.12664 A24 2.02802 0.00025 0.00503 0.00006 0.00508 2.03311 D1 3.13410 0.00002 -0.00181 0.00213 0.00032 3.13441 D2 -1.10341 0.00010 -0.00201 0.00465 0.00261 -1.10080 D3 1.00797 0.00009 -0.00668 0.00599 -0.00066 1.00731 D4 1.09097 -0.00012 0.00158 -0.00395 -0.00234 1.08863 D5 3.13664 -0.00005 0.00139 -0.00142 -0.00004 3.13660 D6 -1.03516 -0.00006 -0.00328 -0.00008 -0.00332 -1.03848 D7 -1.02240 -0.00003 0.00309 -0.00104 0.00204 -1.02036 D8 1.02328 0.00004 0.00290 0.00148 0.00434 1.02762 D9 3.13466 0.00003 -0.00177 0.00282 0.00106 3.13572 D10 -2.30261 0.00060 0.14413 0.13441 0.27854 -2.02407 D11 0.85495 0.00028 0.14997 0.09386 0.24383 1.09878 D12 -0.17713 0.00060 0.13888 0.13840 0.27722 0.10009 D13 2.98043 0.00028 0.14472 0.09786 0.24251 -3.06025 D14 1.87438 0.00087 0.15288 0.13483 0.28777 2.16215 D15 -1.25125 0.00055 0.15872 0.09428 0.25306 -0.99819 D16 2.18474 -0.00043 -0.10928 -0.06346 -0.17276 2.01198 D17 -0.96617 -0.00009 -0.11518 -0.02110 -0.13627 -1.10244 D18 0.06040 -0.00040 -0.10360 -0.06662 -0.17015 -0.10974 D19 -3.09051 -0.00006 -0.10950 -0.02426 -0.13366 3.05902 D20 -1.99370 -0.00065 -0.12241 -0.05972 -0.18221 -2.17590 D21 1.13858 -0.00032 -0.12830 -0.01735 -0.14572 0.99286 D22 -3.11714 -0.00051 0.00822 -0.04278 -0.03456 3.13149 D23 0.02517 -0.00048 0.00819 -0.04085 -0.03266 -0.00749 D24 0.00789 -0.00018 0.00223 -0.00080 0.00143 0.00932 D25 -3.13298 -0.00015 0.00220 0.00112 0.00332 -3.12966 D26 3.12482 0.00056 -0.00837 0.04586 0.03747 -3.12090 D27 -0.01590 0.00049 -0.00680 0.04120 0.03438 0.01848 D28 -0.00709 0.00021 -0.00226 0.00188 -0.00037 -0.00746 D29 3.13538 0.00014 -0.00069 -0.00279 -0.00346 3.13192 Item Value Threshold Converged? Maximum Force 0.002686 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.370254 0.001800 NO RMS Displacement 0.123283 0.001200 NO Predicted change in Energy=-8.975439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720169 2.326729 0.147805 2 6 0 1.240223 0.890478 -0.128843 3 1 0 1.132352 3.009252 -0.588891 4 1 0 1.078990 2.639579 1.124670 5 1 0 0.833482 0.210103 0.612403 6 1 0 0.877144 0.576035 -1.103261 7 6 0 -0.784386 2.388389 0.118834 8 6 0 -1.496235 3.074506 -0.751773 9 1 0 -1.287825 1.802342 0.870505 10 1 0 -2.569686 3.072716 -0.727907 11 1 0 -1.034983 3.663043 -1.523982 12 6 0 2.745397 0.834995 -0.107002 13 6 0 3.464482 0.164020 0.769344 14 1 0 3.242747 1.418718 -0.864448 15 1 0 4.537810 0.177111 0.745848 16 1 0 3.009015 -0.423261 1.546097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552355 0.000000 3 H 1.085566 2.170825 0.000000 4 H 1.086688 2.157925 1.753795 0.000000 5 H 2.169976 1.085262 3.060664 2.495004 0.000000 6 H 2.157484 1.086366 2.500050 3.043457 1.754798 7 C 1.506097 2.530636 2.135469 2.132363 2.757904 8 C 2.506164 3.556152 2.634437 3.215895 3.936161 9 H 2.197571 2.867267 3.073064 2.523366 2.664918 10 H 3.485185 4.431303 3.705191 4.114910 4.644624 11 H 2.767881 3.848388 2.449322 3.540016 4.469687 12 C 2.528191 1.506355 2.749823 2.747809 2.136225 13 C 3.548926 2.506355 3.921604 3.456186 2.636080 14 H 2.865753 2.197784 2.656971 3.182599 3.073499 15 H 4.421866 3.485407 4.625980 4.262710 3.706878 16 H 3.841417 2.767664 4.456701 3.644666 2.450690 6 7 8 9 10 6 H 0.000000 7 C 2.745692 0.000000 8 C 3.463933 1.317362 0.000000 9 H 3.175952 1.077920 2.072106 0.000000 10 H 4.272580 2.091069 1.073718 2.410796 0.000000 11 H 3.655524 2.094370 1.074912 3.042977 1.826892 12 C 2.133064 3.863082 4.839688 4.261240 5.800261 13 C 3.220361 4.839821 5.949239 5.027799 6.863925 14 H 2.522543 4.257335 5.021183 4.866550 6.044727 15 H 4.120536 5.797298 6.859116 6.049375 7.814920 16 H 3.544371 4.932783 6.149135 4.885957 6.965261 11 12 13 14 15 11 H 0.000000 12 C 4.929195 0.000000 13 C 6.143915 1.317298 0.000000 14 H 4.875546 1.077874 2.071886 0.000000 15 H 6.954126 2.091150 1.073665 2.410774 0.000000 16 H 6.517453 2.094145 1.075032 3.042737 1.827036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546180 0.179535 -0.515772 2 6 0 -0.548791 -0.187953 0.521435 3 1 0 0.650047 1.258970 -0.565617 4 1 0 0.222579 -0.166353 -1.493798 5 1 0 -0.657064 -1.266908 0.565340 6 1 0 -0.222731 0.153414 1.499875 7 6 0 1.871318 -0.447816 -0.171145 8 6 0 2.963842 0.217759 0.143246 9 1 0 1.889922 -1.525569 -0.174755 10 1 0 3.879444 -0.286307 0.389133 11 1 0 2.986147 1.292114 0.169717 12 6 0 -1.870242 0.448081 0.177437 13 6 0 -2.962614 -0.209827 -0.152947 14 1 0 -1.883760 1.525817 0.188116 15 1 0 -3.872694 0.300190 -0.406705 16 1 0 -2.990050 -1.284036 -0.184834 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0414046 1.3597740 1.3420888 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 213.0154162226 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) = -231.692490387 A.U. after 12 cycles Convg = 0.4808D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001486609 0.001256856 0.000513685 2 6 -0.001218500 -0.000876231 -0.000686095 3 1 0.000005796 -0.000441303 0.000355410 4 1 0.000418606 -0.000371532 -0.000691105 5 1 -0.000057494 0.000169195 -0.000389522 6 1 -0.000489964 0.000168979 0.000590130 7 6 -0.002874127 -0.000389373 -0.000987363 8 6 0.000841100 -0.001253386 0.000815524 9 1 0.000451200 0.000666093 -0.000054070 10 1 0.000275712 0.000174130 -0.000375983 11 1 -0.000185275 0.000263891 0.000452517 12 6 0.002784862 0.000756684 0.001386188 13 6 -0.000968887 0.000959185 -0.000801523 14 1 -0.000490641 -0.000654892 0.000010935 15 1 -0.000244593 -0.000377967 0.000210442 16 1 0.000265599 -0.000050328 -0.000349170 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874127 RMS 0.000867096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001517564 RMS 0.000480740 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -7.14D-04 DEPred=-8.98D-04 R= 7.96D-01 SS= 1.41D+00 RLast= 7.58D-01 DXNew= 1.4270D+00 2.2755D+00 Trust test= 7.96D-01 RLast= 7.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00195 0.00241 0.00578 0.01420 0.01548 Eigenvalues --- 0.03068 0.03069 0.03088 0.03188 0.04217 Eigenvalues --- 0.04246 0.05527 0.05535 0.09049 0.09473 Eigenvalues --- 0.12672 0.12747 0.15827 0.15997 0.16000 Eigenvalues --- 0.16000 0.16041 0.16138 0.21330 0.21964 Eigenvalues --- 0.22004 0.22170 0.28309 0.28531 0.30982 Eigenvalues --- 0.31348 0.31350 0.31409 0.32047 0.33864 Eigenvalues --- 0.33875 0.33875 0.33875 0.33998 0.35768 Eigenvalues --- 0.60482 0.64804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.27432519D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99680 0.00320 Iteration 1 RMS(Cart)= 0.01200419 RMS(Int)= 0.00007014 Iteration 2 RMS(Cart)= 0.00009551 RMS(Int)= 0.00001227 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001227 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93353 -0.00022 -0.00005 0.00040 0.00034 2.93387 R2 2.05142 -0.00052 -0.00001 -0.00136 -0.00137 2.05005 R3 2.05354 -0.00059 -0.00001 -0.00162 -0.00162 2.05192 R4 2.84611 0.00147 0.00005 0.00424 0.00429 2.85040 R5 2.05085 -0.00035 -0.00001 -0.00086 -0.00087 2.04998 R6 2.05293 -0.00041 0.00000 -0.00114 -0.00114 2.05179 R7 2.84660 0.00133 0.00003 0.00408 0.00411 2.85071 R8 2.48945 -0.00152 -0.00001 -0.00244 -0.00245 2.48700 R9 2.03697 -0.00061 -0.00001 -0.00161 -0.00162 2.03535 R10 2.02903 -0.00028 -0.00001 -0.00061 -0.00061 2.02842 R11 2.03129 -0.00026 0.00000 -0.00068 -0.00069 2.03060 R12 2.48933 -0.00141 -0.00001 -0.00228 -0.00229 2.48704 R13 2.03689 -0.00059 -0.00001 -0.00156 -0.00157 2.03532 R14 2.02893 -0.00025 -0.00001 -0.00053 -0.00054 2.02840 R15 2.03152 -0.00034 -0.00001 -0.00088 -0.00088 2.03064 A1 1.91087 0.00010 0.00000 -0.00158 -0.00158 1.90929 A2 1.89225 -0.00013 0.00002 -0.00222 -0.00219 1.89005 A3 1.94885 -0.00088 0.00002 -0.00444 -0.00441 1.94445 A4 1.87933 -0.00015 -0.00001 -0.00020 -0.00023 1.87911 A5 1.91826 0.00035 -0.00002 0.00192 0.00189 1.92015 A6 1.91279 0.00073 -0.00001 0.00661 0.00660 1.91939 A7 1.91002 0.00015 0.00000 -0.00088 -0.00088 1.90914 A8 1.89197 -0.00013 0.00002 -0.00143 -0.00141 1.89056 A9 1.94576 -0.00062 0.00002 -0.00274 -0.00272 1.94305 A10 1.88169 -0.00023 -0.00002 -0.00224 -0.00227 1.87942 A11 1.91931 0.00017 -0.00002 0.00049 0.00047 1.91978 A12 1.91378 0.00067 -0.00001 0.00678 0.00677 1.92055 A13 2.18199 -0.00052 -0.00002 -0.00214 -0.00216 2.17983 A14 2.01628 0.00007 0.00000 -0.00022 -0.00022 2.01606 A15 2.08477 0.00045 0.00001 0.00245 0.00245 2.08722 A16 2.12312 0.00048 0.00001 0.00287 0.00287 2.12599 A17 2.12711 -0.00015 0.00000 -0.00099 -0.00101 2.12610 A18 2.03295 -0.00033 -0.00002 -0.00185 -0.00188 2.03107 A19 2.18200 -0.00052 -0.00001 -0.00215 -0.00221 2.17980 A20 2.01631 0.00002 0.00000 -0.00032 -0.00037 2.01594 A21 2.08456 0.00051 0.00001 0.00289 0.00286 2.08742 A22 2.12344 0.00044 0.00001 0.00258 0.00258 2.12601 A23 2.12664 -0.00008 0.00000 -0.00054 -0.00056 2.12608 A24 2.03311 -0.00036 -0.00002 -0.00202 -0.00205 2.03105 D1 3.13441 0.00003 0.00000 0.00358 0.00357 3.13799 D2 -1.10080 -0.00024 -0.00001 -0.00041 -0.00042 -1.10122 D3 1.00731 0.00012 0.00000 0.00537 0.00537 1.01267 D4 1.08863 0.00024 0.00001 0.00596 0.00597 1.09460 D5 3.13660 -0.00003 0.00000 0.00197 0.00197 3.13857 D6 -1.03848 0.00033 0.00001 0.00775 0.00776 -1.03072 D7 -1.02036 -0.00004 -0.00001 0.00197 0.00196 -1.01839 D8 1.02762 -0.00031 -0.00001 -0.00202 -0.00204 1.02558 D9 3.13572 0.00005 0.00000 0.00376 0.00376 3.13948 D10 -2.02407 -0.00004 -0.00089 0.02376 0.02287 -2.00120 D11 1.09878 0.00008 -0.00078 0.02942 0.02864 1.12742 D12 0.10009 -0.00026 -0.00089 0.02011 0.01921 0.11930 D13 -3.06025 -0.00014 -0.00078 0.02576 0.02498 -3.03527 D14 2.16215 0.00020 -0.00092 0.02499 0.02408 2.18622 D15 -0.99819 0.00032 -0.00081 0.03065 0.02984 -0.96835 D16 2.01198 0.00013 0.00055 -0.01164 -0.01109 2.00090 D17 -1.10244 -0.00018 0.00044 -0.03009 -0.02965 -1.13209 D18 -0.10974 0.00023 0.00055 -0.00902 -0.00848 -0.11823 D19 3.05902 -0.00007 0.00043 -0.02748 -0.02704 3.03197 D20 -2.17590 0.00001 0.00058 -0.01069 -0.01012 -2.18602 D21 0.99286 -0.00030 0.00047 -0.02915 -0.02868 0.96418 D22 3.13149 -0.00002 0.00011 -0.00102 -0.00091 3.13058 D23 -0.00749 -0.00036 0.00010 -0.01192 -0.01181 -0.01930 D24 0.00932 -0.00014 0.00000 -0.00685 -0.00686 0.00246 D25 -3.12966 -0.00048 -0.00001 -0.01775 -0.01777 3.13576 D26 -3.12090 -0.00031 -0.00012 -0.01284 -0.01297 -3.13387 D27 0.01848 0.00006 -0.00011 -0.00122 -0.00134 0.01714 D28 -0.00746 0.00000 0.00000 0.00623 0.00624 -0.00121 D29 3.13192 0.00037 0.00001 0.01785 0.01788 -3.13339 Item Value Threshold Converged? Maximum Force 0.001518 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.032955 0.001800 NO RMS Displacement 0.012026 0.001200 NO Predicted change in Energy=-4.922133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722478 2.330383 0.154691 2 6 0 1.239896 0.895634 -0.135386 3 1 0 1.134992 3.016899 -0.577020 4 1 0 1.086318 2.632774 1.132037 5 1 0 0.830219 0.209867 0.598565 6 1 0 0.873778 0.591584 -1.111292 7 6 0 -0.784476 2.388653 0.125259 8 6 0 -1.494862 3.061516 -0.754875 9 1 0 -1.285809 1.816782 0.887944 10 1 0 -2.568080 3.060435 -0.735499 11 1 0 -1.032013 3.647827 -1.527315 12 6 0 2.747160 0.840036 -0.108418 13 6 0 3.460177 0.169318 0.771256 14 1 0 3.246000 1.408640 -0.875145 15 1 0 4.533313 0.169827 0.748329 16 1 0 2.999602 -0.415423 1.546267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552537 0.000000 3 H 1.084838 2.169288 0.000000 4 H 1.085829 2.155830 1.752370 0.000000 5 H 2.169152 1.084802 3.058483 2.494124 0.000000 6 H 2.156161 1.085763 2.497165 3.040421 1.752489 7 C 1.508368 2.528859 2.138282 2.138474 2.752884 8 C 2.505686 3.543122 2.636239 3.225949 3.920421 9 H 2.198786 2.876613 3.073545 2.520399 2.672731 10 H 3.486142 4.421219 3.706717 4.126162 4.631835 11 H 2.764605 3.830614 2.448886 3.548213 4.450488 12 C 2.527785 1.508530 2.749074 2.740626 2.138130 13 C 3.541941 2.505829 3.915744 3.440055 2.635933 14 H 2.877210 2.198834 2.670530 3.192414 3.073251 15 H 4.420732 3.486308 4.627197 4.253834 3.706337 16 H 3.828998 2.764668 4.445891 3.622670 2.448540 6 7 8 9 10 6 H 0.000000 7 C 2.740133 0.000000 8 C 3.440648 1.316065 0.000000 9 H 3.187770 1.077061 2.071695 0.000000 10 H 4.252392 2.091276 1.073393 2.413806 0.000000 11 H 3.625706 2.092317 1.074548 3.041482 1.825240 12 C 2.139403 3.863325 4.831939 4.267506 5.794409 13 C 3.226724 4.833202 5.936859 5.025150 6.853374 14 H 2.520076 4.266846 5.022174 4.879790 6.045779 15 H 4.126532 5.795713 6.852764 6.049308 7.809426 16 H 3.549057 4.919487 6.130625 4.876564 6.948893 11 12 13 14 15 11 H 0.000000 12 C 4.917226 0.000000 13 C 6.128884 1.316085 0.000000 14 H 4.872441 1.077043 2.071816 0.000000 15 H 6.946070 2.091300 1.073381 2.414021 0.000000 16 H 6.496986 2.092339 1.074566 3.041570 1.825237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543706 0.165802 -0.527597 2 6 0 -0.544187 -0.168876 0.528268 3 1 0 0.646778 1.242601 -0.609778 4 1 0 0.209955 -0.207732 -1.490980 5 1 0 -0.649715 -1.245608 0.607694 6 1 0 -0.209529 0.201719 1.492397 7 6 0 1.870650 -0.453797 -0.166362 8 6 0 2.956586 0.220993 0.145773 9 1 0 1.893928 -1.530597 -0.161817 10 1 0 3.874112 -0.272040 0.405076 11 1 0 2.974998 1.295382 0.147617 12 6 0 -1.869682 0.454062 0.166780 13 6 0 -2.956762 -0.218071 -0.147188 14 1 0 -1.891707 1.530879 0.167861 15 1 0 -3.873885 0.277156 -0.403670 16 1 0 -2.976807 -1.292437 -0.152436 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9207283 1.3635590 1.3463987 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 213.0988825627 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) = -231.692526845 A.U. after 10 cycles Convg = 0.9606D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000345601 0.000261252 0.000109097 2 6 -0.000324867 0.000014022 0.000187835 3 1 -0.000104239 -0.000031973 -0.000044758 4 1 -0.000134210 -0.000001692 -0.000134954 5 1 0.000042328 0.000001255 0.000023396 6 1 0.000254390 -0.000001533 0.000082029 7 6 -0.000338223 0.000111469 0.000496146 8 6 0.000077453 0.000246415 0.000179298 9 1 0.000124243 -0.000194285 -0.000140222 10 1 0.000020632 -0.000041116 -0.000192431 11 1 -0.000046273 -0.000079554 -0.000192941 12 6 0.000261934 -0.000582610 -0.000847508 13 6 -0.000117525 -0.000232341 -0.000197496 14 1 -0.000101732 0.000313190 0.000236698 15 1 -0.000011734 0.000113744 0.000240924 16 1 0.000052221 0.000103757 0.000194887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847508 RMS 0.000233373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000344130 RMS 0.000132018 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -3.65D-05 DEPred=-4.92D-05 R= 7.41D-01 SS= 1.41D+00 RLast= 8.93D-02 DXNew= 2.4000D+00 2.6791D-01 Trust test= 7.41D-01 RLast= 8.93D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00200 0.00242 0.00575 0.01424 0.01843 Eigenvalues --- 0.03019 0.03069 0.03142 0.03647 0.04220 Eigenvalues --- 0.04309 0.05527 0.05583 0.08991 0.09715 Eigenvalues --- 0.12655 0.12778 0.14952 0.15998 0.16000 Eigenvalues --- 0.16000 0.16046 0.16108 0.20824 0.21501 Eigenvalues --- 0.22004 0.22060 0.27405 0.28530 0.31257 Eigenvalues --- 0.31335 0.31350 0.31451 0.31845 0.33838 Eigenvalues --- 0.33875 0.33875 0.33875 0.33971 0.35489 Eigenvalues --- 0.60486 0.64604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.10404998D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79453 0.20240 0.00308 Iteration 1 RMS(Cart)= 0.00266098 RMS(Int)= 0.00000969 Iteration 2 RMS(Cart)= 0.00001299 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93387 0.00028 -0.00012 0.00031 0.00019 2.93406 R2 2.05005 -0.00003 0.00027 -0.00054 -0.00027 2.04978 R3 2.05192 -0.00017 0.00033 -0.00100 -0.00067 2.05125 R4 2.85040 0.00016 -0.00083 0.00224 0.00140 2.85181 R5 2.04998 0.00000 0.00017 -0.00031 -0.00014 2.04984 R6 2.05179 -0.00016 0.00023 -0.00079 -0.00056 2.05124 R7 2.85071 0.00009 -0.00081 0.00184 0.00103 2.85174 R8 2.48700 0.00017 0.00049 -0.00047 0.00003 2.48703 R9 2.03535 -0.00005 0.00032 -0.00063 -0.00031 2.03504 R10 2.02842 -0.00002 0.00012 -0.00030 -0.00018 2.02823 R11 2.03060 0.00008 0.00014 0.00002 0.00015 2.03076 R12 2.48704 0.00013 0.00046 -0.00047 -0.00001 2.48703 R13 2.03532 -0.00005 0.00031 -0.00060 -0.00028 2.03503 R14 2.02840 -0.00002 0.00010 -0.00025 -0.00015 2.02825 R15 2.03064 0.00006 0.00018 -0.00010 0.00008 2.03072 A1 1.90929 0.00004 0.00033 -0.00067 -0.00035 1.90894 A2 1.89005 0.00009 0.00047 -0.00010 0.00037 1.89042 A3 1.94445 -0.00008 0.00093 -0.00189 -0.00097 1.94348 A4 1.87911 0.00002 0.00003 0.00040 0.00044 1.87954 A5 1.92015 -0.00002 -0.00041 0.00031 -0.00009 1.92005 A6 1.91939 -0.00003 -0.00136 0.00202 0.00066 1.92004 A7 1.90914 -0.00003 0.00018 -0.00021 -0.00003 1.90911 A8 1.89056 0.00006 0.00031 -0.00012 0.00019 1.89075 A9 1.94305 0.00018 0.00058 -0.00031 0.00027 1.94331 A10 1.87942 0.00005 0.00045 -0.00031 0.00014 1.87957 A11 1.91978 -0.00006 -0.00011 0.00020 0.00009 1.91986 A12 1.92055 -0.00020 -0.00140 0.00074 -0.00066 1.91989 A13 2.17983 -0.00027 0.00043 -0.00178 -0.00136 2.17847 A14 2.01606 0.00002 0.00005 -0.00001 0.00004 2.01610 A15 2.08722 0.00025 -0.00049 0.00174 0.00124 2.08846 A16 2.12599 0.00012 -0.00058 0.00150 0.00093 2.12691 A17 2.12610 0.00003 0.00021 -0.00010 0.00011 2.12621 A18 2.03107 -0.00014 0.00037 -0.00138 -0.00101 2.03006 A19 2.17980 -0.00028 0.00044 -0.00180 -0.00137 2.17843 A20 2.01594 0.00004 0.00007 -0.00004 0.00003 2.01597 A21 2.08742 0.00024 -0.00057 0.00178 0.00120 2.08862 A22 2.12601 0.00011 -0.00052 0.00140 0.00088 2.12689 A23 2.12608 0.00003 0.00012 0.00005 0.00017 2.12625 A24 2.03105 -0.00014 0.00041 -0.00141 -0.00101 2.03005 D1 3.13799 0.00004 -0.00074 0.00266 0.00192 3.13991 D2 -1.10122 0.00012 0.00008 0.00211 0.00218 -1.09904 D3 1.01267 0.00002 -0.00110 0.00276 0.00166 1.01433 D4 1.09460 -0.00005 -0.00122 0.00261 0.00139 1.09598 D5 3.13857 0.00003 -0.00040 0.00205 0.00165 3.14022 D6 -1.03072 -0.00007 -0.00158 0.00271 0.00112 -1.02960 D7 -1.01839 -0.00002 -0.00041 0.00134 0.00093 -1.01746 D8 1.02558 0.00006 0.00040 0.00079 0.00120 1.02678 D9 3.13948 -0.00004 -0.00077 0.00144 0.00067 3.14015 D10 -2.00120 0.00008 -0.00556 0.00507 -0.00048 -2.00168 D11 1.12742 -0.00006 -0.00663 0.00037 -0.00626 1.12115 D12 0.11930 0.00006 -0.00480 0.00317 -0.00163 0.11767 D13 -3.03527 -0.00009 -0.00588 -0.00153 -0.00741 -3.04268 D14 2.18622 0.00004 -0.00583 0.00508 -0.00075 2.18547 D15 -0.96835 -0.00010 -0.00691 0.00038 -0.00653 -0.97488 D16 2.00090 -0.00012 0.00281 -0.00461 -0.00180 1.99910 D17 -1.13209 0.00015 0.00651 0.00276 0.00926 -1.12282 D18 -0.11823 -0.00016 0.00227 -0.00427 -0.00200 -0.12023 D19 3.03197 0.00011 0.00597 0.00310 0.00906 3.04104 D20 -2.18602 -0.00007 0.00264 -0.00447 -0.00183 -2.18785 D21 0.96418 0.00020 0.00634 0.00290 0.00924 0.97342 D22 3.13058 -0.00020 0.00029 -0.00631 -0.00602 3.12456 D23 -0.01930 0.00008 0.00253 -0.00268 -0.00016 -0.01946 D24 0.00246 -0.00005 0.00141 -0.00142 -0.00001 0.00245 D25 3.13576 0.00023 0.00364 0.00221 0.00585 -3.14157 D26 -3.13387 0.00034 0.00255 0.00712 0.00968 -3.12419 D27 0.01714 -0.00003 0.00017 0.00144 0.00161 0.01875 D28 -0.00121 0.00006 -0.00128 -0.00053 -0.00182 -0.00303 D29 -3.13339 -0.00031 -0.00366 -0.00622 -0.00989 3.13991 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.007976 0.001800 NO RMS Displacement 0.002665 0.001200 NO Predicted change in Energy=-9.153599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723767 2.331008 0.153997 2 6 0 1.239218 0.895411 -0.135912 3 1 0 1.134800 3.015949 -0.579808 4 1 0 1.089967 2.634308 1.129784 5 1 0 0.829617 0.210591 0.598858 6 1 0 0.872028 0.591254 -1.111053 7 6 0 -0.783979 2.389340 0.127256 8 6 0 -1.494442 3.062429 -0.752663 9 1 0 -1.284017 1.813437 0.887525 10 1 0 -2.567610 3.058476 -0.736619 11 1 0 -1.031727 3.648210 -1.525698 12 6 0 2.746986 0.837743 -0.111110 13 6 0 3.458901 0.167613 0.769894 14 1 0 3.245623 1.412248 -0.873346 15 1 0 4.532053 0.172182 0.752550 16 1 0 2.997509 -0.415446 1.545744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552636 0.000000 3 H 1.084695 2.169016 0.000000 4 H 1.085474 2.155928 1.752245 0.000000 5 H 2.169164 1.084730 3.058173 2.494808 0.000000 6 H 2.156172 1.085468 2.496081 3.040217 1.752284 7 C 1.509110 2.528717 2.138759 2.139333 2.751917 8 C 2.505486 3.542492 2.635328 3.225843 3.919290 9 H 2.199350 2.873484 3.074049 2.523553 2.668313 10 H 3.486484 4.419462 3.705974 4.128105 4.629805 11 H 2.763721 3.829700 2.447101 3.546995 4.449220 12 C 2.528545 1.509074 2.750164 2.741017 2.138616 13 C 3.541266 2.505427 3.916141 3.438888 2.635192 14 H 2.873902 2.199224 2.667133 3.186348 3.073833 15 H 4.418353 3.486429 4.626393 4.248803 3.705824 16 H 3.827515 2.763674 4.445461 3.621151 2.447094 6 7 8 9 10 6 H 0.000000 7 C 2.740234 0.000000 8 C 3.440251 1.316078 0.000000 9 H 3.183799 1.076899 2.072311 0.000000 10 H 4.249529 2.091737 1.073296 2.415693 0.000000 11 H 3.625079 2.092460 1.074629 3.041987 1.824656 12 C 2.139185 3.864193 4.832239 4.265940 5.793777 13 C 3.226352 4.832296 5.935802 5.021738 6.851679 14 H 2.522794 4.265396 5.020545 4.876398 6.043380 15 H 4.128489 5.793701 6.851119 6.044718 7.807275 16 H 3.548194 4.917172 6.128287 4.871615 6.946068 11 12 13 14 15 11 H 0.000000 12 C 4.917160 0.000000 13 C 6.127809 1.316079 0.000000 14 H 4.870402 1.076893 2.072399 0.000000 15 H 6.944698 2.091732 1.073302 2.415823 0.000000 16 H 6.494751 2.092464 1.074608 3.042042 1.824634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543399 0.168565 -0.527395 2 6 0 -0.543816 -0.170219 0.528004 3 1 0 0.647339 1.245549 -0.603977 4 1 0 0.208878 -0.199944 -1.492044 5 1 0 -0.649091 -1.247186 0.603484 6 1 0 -0.208970 0.196924 1.493055 7 6 0 1.870417 -0.454110 -0.168627 8 6 0 2.956291 0.219884 0.145492 9 1 0 1.891089 -1.530794 -0.162637 10 1 0 3.872832 -0.272905 0.408316 11 1 0 2.974618 1.294344 0.150805 12 6 0 -1.870200 0.454208 0.170091 13 6 0 -2.956075 -0.218313 -0.147169 14 1 0 -1.890009 1.530913 0.166756 15 1 0 -3.872081 0.275729 -0.409530 16 1 0 -2.974702 -1.292719 -0.156604 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9012581 1.3639447 1.3467585 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 213.0985477353 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) = -231.692534566 A.U. after 9 cycles Convg = 0.2712D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004909 0.000076992 0.000031437 2 6 -0.000008518 -0.000138500 -0.000018465 3 1 -0.000100988 0.000085243 -0.000057960 4 1 -0.000066837 0.000049885 0.000082704 5 1 0.000074349 -0.000053323 0.000038559 6 1 0.000050975 -0.000028216 -0.000084204 7 6 0.000183884 -0.000042361 0.000030618 8 6 0.000041938 -0.000006416 -0.000107220 9 1 0.000030904 -0.000022930 0.000043017 10 1 -0.000060149 0.000047867 0.000025950 11 1 -0.000001228 0.000019806 -0.000010708 12 6 -0.000172462 0.000093397 0.000018532 13 6 -0.000013471 0.000079714 0.000127095 14 1 -0.000009773 -0.000028068 -0.000071364 15 1 0.000057126 -0.000051744 -0.000026796 16 1 -0.000010660 -0.000081345 -0.000021196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183884 RMS 0.000068172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000195005 RMS 0.000058027 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -7.72D-06 DEPred=-9.15D-06 R= 8.44D-01 SS= 1.41D+00 RLast= 2.66D-02 DXNew= 2.4000D+00 7.9869D-02 Trust test= 8.44D-01 RLast= 2.66D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00241 0.00569 0.01424 0.01907 Eigenvalues --- 0.03064 0.03095 0.03159 0.04095 0.04212 Eigenvalues --- 0.04502 0.05501 0.05576 0.09017 0.09680 Eigenvalues --- 0.12624 0.12770 0.14324 0.15995 0.16000 Eigenvalues --- 0.16001 0.16047 0.16108 0.20352 0.21564 Eigenvalues --- 0.22003 0.22090 0.28473 0.28582 0.30883 Eigenvalues --- 0.31344 0.31357 0.31466 0.32400 0.33804 Eigenvalues --- 0.33875 0.33875 0.33875 0.34182 0.35622 Eigenvalues --- 0.60485 0.64948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.31497078D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81696 0.14345 0.04090 -0.00131 Iteration 1 RMS(Cart)= 0.00116383 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93406 0.00019 -0.00003 0.00053 0.00050 2.93456 R2 2.04978 0.00005 0.00011 0.00004 0.00014 2.04992 R3 2.05125 0.00007 0.00019 -0.00005 0.00014 2.05139 R4 2.85181 -0.00020 -0.00045 -0.00004 -0.00049 2.85132 R5 2.04984 0.00003 0.00006 0.00003 0.00009 2.04993 R6 2.05124 0.00007 0.00015 0.00000 0.00015 2.05138 R7 2.85174 -0.00015 -0.00037 -0.00002 -0.00038 2.85135 R8 2.48703 0.00010 0.00010 0.00008 0.00017 2.48720 R9 2.03504 0.00003 0.00012 -0.00006 0.00007 2.03511 R10 2.02823 0.00006 0.00006 0.00008 0.00014 2.02838 R11 2.03076 0.00002 0.00000 0.00007 0.00007 2.03082 R12 2.48703 0.00010 0.00010 0.00007 0.00016 2.48719 R13 2.03503 0.00003 0.00012 -0.00004 0.00008 2.03511 R14 2.02825 0.00006 0.00005 0.00009 0.00014 2.02838 R15 2.03072 0.00003 0.00002 0.00008 0.00010 2.03082 A1 1.90894 0.00008 0.00013 0.00047 0.00060 1.90954 A2 1.89042 0.00006 0.00001 0.00060 0.00062 1.89103 A3 1.94348 -0.00002 0.00034 -0.00054 -0.00019 1.94328 A4 1.87954 0.00001 -0.00006 0.00042 0.00036 1.87990 A5 1.92005 -0.00008 -0.00005 -0.00074 -0.00079 1.91927 A6 1.92004 -0.00005 -0.00038 -0.00017 -0.00055 1.91949 A7 1.90911 0.00006 0.00004 0.00042 0.00046 1.90957 A8 1.89075 0.00003 0.00001 0.00035 0.00036 1.89111 A9 1.94331 -0.00001 0.00005 -0.00012 -0.00007 1.94324 A10 1.87957 0.00002 0.00007 0.00028 0.00035 1.87992 A11 1.91986 -0.00006 -0.00003 -0.00055 -0.00057 1.91929 A12 1.91989 -0.00004 -0.00014 -0.00035 -0.00049 1.91940 A13 2.17847 -0.00004 0.00034 -0.00056 -0.00022 2.17826 A14 2.01610 -0.00003 0.00000 -0.00017 -0.00017 2.01592 A15 2.08846 0.00007 -0.00033 0.00073 0.00040 2.08886 A16 2.12691 0.00001 -0.00029 0.00036 0.00007 2.12698 A17 2.12621 0.00001 0.00002 0.00004 0.00006 2.12626 A18 2.03006 -0.00001 0.00027 -0.00039 -0.00013 2.02994 A19 2.17843 -0.00003 0.00034 -0.00053 -0.00018 2.17825 A20 2.01597 -0.00001 0.00001 -0.00007 -0.00006 2.01590 A21 2.08862 0.00004 -0.00034 0.00060 0.00027 2.08889 A22 2.12689 0.00001 -0.00027 0.00036 0.00010 2.12699 A23 2.12625 0.00000 -0.00001 0.00002 0.00001 2.12626 A24 2.03005 -0.00001 0.00027 -0.00039 -0.00011 2.02993 D1 3.13991 0.00002 -0.00049 0.00132 0.00083 3.14074 D2 -1.09904 0.00009 -0.00038 0.00208 0.00170 -1.09733 D3 1.01433 0.00006 -0.00052 0.00181 0.00129 1.01562 D4 1.09598 -0.00008 -0.00049 0.00022 -0.00028 1.09571 D5 3.14022 -0.00001 -0.00038 0.00098 0.00060 3.14082 D6 -1.02960 -0.00003 -0.00052 0.00070 0.00019 -1.02941 D7 -1.01746 -0.00004 -0.00025 0.00037 0.00012 -1.01734 D8 1.02678 0.00003 -0.00013 0.00113 0.00100 1.02777 D9 3.14015 0.00000 -0.00027 0.00085 0.00058 3.14073 D10 -2.00168 -0.00001 -0.00045 0.00071 0.00026 -2.00142 D11 1.12115 0.00001 0.00033 0.00052 0.00085 1.12200 D12 0.11767 0.00003 -0.00010 0.00045 0.00036 0.11803 D13 -3.04268 0.00005 0.00069 0.00026 0.00094 -3.04174 D14 2.18547 -0.00004 -0.00044 0.00042 -0.00002 2.18545 D15 -0.97488 -0.00002 0.00035 0.00022 0.00056 -0.97431 D16 1.99910 0.00003 0.00054 0.00103 0.00157 2.00067 D17 -1.12282 -0.00002 -0.00070 0.00085 0.00015 -1.12267 D18 -0.12023 0.00000 0.00048 0.00096 0.00143 -0.11879 D19 3.04104 -0.00004 -0.00076 0.00078 0.00002 3.04105 D20 -2.18785 0.00004 0.00050 0.00116 0.00165 -2.18619 D21 0.97342 0.00000 -0.00075 0.00098 0.00023 0.97365 D22 3.12456 0.00005 0.00109 0.00026 0.00135 3.12591 D23 -0.01946 0.00000 0.00045 -0.00001 0.00044 -0.01901 D24 0.00245 0.00004 0.00028 0.00048 0.00075 0.00320 D25 -3.14157 -0.00002 -0.00036 0.00021 -0.00016 3.14146 D26 -3.12419 -0.00007 -0.00121 -0.00053 -0.00174 -3.12594 D27 0.01875 0.00005 -0.00020 0.00086 0.00066 0.01941 D28 -0.00303 -0.00003 0.00009 -0.00036 -0.00027 -0.00331 D29 3.13991 0.00009 0.00110 0.00103 0.00213 -3.14114 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.003971 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-7.856039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723701 2.331676 0.153872 2 6 0 1.239531 0.895866 -0.135726 3 1 0 1.133541 3.016898 -0.580451 4 1 0 1.089427 2.635845 1.129649 5 1 0 0.830388 0.210765 0.599106 6 1 0 0.873194 0.591316 -1.111152 7 6 0 -0.783817 2.389329 0.127392 8 6 0 -1.494552 3.061717 -0.752979 9 1 0 -1.283298 1.814039 0.888543 10 1 0 -2.567788 3.058474 -0.736223 11 1 0 -1.032072 3.646886 -1.526670 12 6 0 2.747101 0.838526 -0.110423 13 6 0 3.458677 0.167188 0.770063 14 1 0 3.245829 1.413185 -0.872538 15 1 0 4.531901 0.170590 0.752422 16 1 0 2.996931 -0.417547 1.544515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552900 0.000000 3 H 1.084771 2.169745 0.000000 4 H 1.085549 2.156672 1.752595 0.000000 5 H 2.169765 1.084776 3.059026 2.495915 0.000000 6 H 2.156730 1.085546 2.496572 3.041060 1.752609 7 C 1.508852 2.528557 2.138024 2.138769 2.752147 8 C 2.505192 3.542193 2.634132 3.225307 3.919364 9 H 2.199031 2.873471 3.073422 2.522562 2.668695 10 H 3.486317 4.419632 3.704839 4.127386 4.630351 11 H 2.763465 3.829233 2.445833 3.546688 4.449114 12 C 2.528536 1.508872 2.751328 2.741536 2.138060 13 C 3.541863 2.505201 3.918034 3.440482 2.634203 14 H 2.873721 2.199033 2.668140 3.186491 3.073420 15 H 4.419382 3.486335 4.628916 4.250931 3.704904 16 H 3.828797 2.763461 4.447821 3.624071 2.445911 6 7 8 9 10 6 H 0.000000 7 C 2.740898 0.000000 8 C 3.440551 1.316170 0.000000 9 H 3.185010 1.076935 2.072661 0.000000 10 H 4.250622 2.091922 1.073371 2.416277 0.000000 11 H 3.624803 2.092606 1.074666 3.042317 1.824680 12 C 2.138715 3.863797 4.831882 4.265404 5.793776 13 C 3.225459 4.832152 5.935692 5.021203 6.851767 14 H 2.522262 4.265063 5.020276 4.875970 6.043484 15 H 4.127476 5.793990 6.851495 6.044501 7.807786 16 H 3.546919 4.917402 6.128391 4.871410 6.946264 11 12 13 14 15 11 H 0.000000 12 C 4.916787 0.000000 13 C 6.127815 1.316165 0.000000 14 H 4.870087 1.076933 2.072668 0.000000 15 H 6.945264 2.091925 1.073374 2.416303 0.000000 16 H 6.494972 2.092595 1.074663 3.042315 1.824678 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543785 0.169114 -0.527603 2 6 0 -0.543899 -0.170087 0.527568 3 1 0 0.649038 1.246102 -0.603406 4 1 0 0.210039 -0.198822 -1.492825 5 1 0 -0.649779 -1.247061 0.602765 6 1 0 -0.209871 0.197119 1.492967 7 6 0 1.870207 -0.454204 -0.168833 8 6 0 2.956106 0.219450 0.146312 9 1 0 1.890479 -1.530940 -0.164328 10 1 0 3.872903 -0.273629 0.408003 11 1 0 2.974518 1.293939 0.152871 12 6 0 -1.870012 0.454262 0.169369 13 6 0 -2.956144 -0.218531 -0.146789 14 1 0 -1.889778 1.531009 0.166144 15 1 0 -3.872703 0.275260 -0.407985 16 1 0 -2.975106 -1.293000 -0.154350 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9015795 1.3640035 1.3467906 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 213.0977775473 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) = -231.692535263 A.U. after 8 cycles Convg = 0.5688D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014896 -0.000001593 -0.000026886 2 6 0.000029481 -0.000011622 0.000014565 3 1 0.000003685 -0.000015608 -0.000002826 4 1 0.000005419 -0.000016184 0.000006399 5 1 -0.000005890 0.000019569 -0.000001112 6 1 -0.000010852 0.000022347 -0.000008305 7 6 -0.000020676 0.000029106 -0.000020075 8 6 0.000001364 -0.000018468 0.000016680 9 1 -0.000010185 0.000009124 -0.000002168 10 1 -0.000005399 -0.000002208 -0.000000061 11 1 0.000002233 -0.000003250 0.000013460 12 6 0.000008626 -0.000017926 0.000037732 13 6 0.000005880 -0.000013093 -0.000036949 14 1 0.000010893 -0.000003790 0.000006239 15 1 0.000003295 0.000007732 0.000003876 16 1 -0.000002976 0.000015863 -0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037732 RMS 0.000014788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033391 RMS 0.000013178 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.96D-07 DEPred=-7.86D-07 R= 8.86D-01 Trust test= 8.86D-01 RLast= 5.59D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00239 0.00552 0.01425 0.01904 Eigenvalues --- 0.03061 0.03126 0.03168 0.04079 0.04251 Eigenvalues --- 0.04572 0.05437 0.05541 0.08998 0.10298 Eigenvalues --- 0.12652 0.12723 0.14461 0.15986 0.16000 Eigenvalues --- 0.16000 0.16069 0.16200 0.20696 0.21729 Eigenvalues --- 0.21999 0.22246 0.28525 0.29250 0.31059 Eigenvalues --- 0.31340 0.31357 0.31400 0.32855 0.33841 Eigenvalues --- 0.33874 0.33875 0.33875 0.34059 0.35702 Eigenvalues --- 0.60490 0.65603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.45611393D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86084 0.11431 0.02117 0.00361 0.00006 Iteration 1 RMS(Cart)= 0.00036093 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93456 -0.00001 -0.00008 0.00008 0.00001 2.93456 R2 2.04992 -0.00001 -0.00001 0.00000 -0.00001 2.04991 R3 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R4 2.85132 0.00003 0.00002 0.00005 0.00006 2.85138 R5 2.04993 -0.00001 -0.00001 -0.00002 -0.00003 2.04990 R6 2.05138 0.00000 0.00000 0.00002 0.00002 2.05141 R7 2.85135 0.00003 0.00001 0.00004 0.00005 2.85140 R8 2.48720 -0.00003 -0.00002 -0.00002 -0.00004 2.48716 R9 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R10 2.02838 0.00001 -0.00001 0.00003 0.00002 2.02840 R11 2.03082 -0.00001 -0.00001 -0.00002 -0.00003 2.03080 R12 2.48719 -0.00002 -0.00001 -0.00001 -0.00003 2.48716 R13 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R14 2.02838 0.00000 -0.00001 0.00003 0.00001 2.02840 R15 2.03082 -0.00001 -0.00001 0.00000 -0.00002 2.03080 A1 1.90954 -0.00002 -0.00007 0.00001 -0.00006 1.90949 A2 1.89103 -0.00002 -0.00009 -0.00006 -0.00015 1.89089 A3 1.94328 0.00003 0.00007 0.00006 0.00013 1.94341 A4 1.87990 0.00001 -0.00006 0.00014 0.00008 1.87998 A5 1.91927 0.00000 0.00010 -0.00005 0.00006 1.91933 A6 1.91949 -0.00001 0.00004 -0.00010 -0.00007 1.91943 A7 1.90957 -0.00002 -0.00006 -0.00004 -0.00010 1.90947 A8 1.89111 -0.00003 -0.00005 -0.00014 -0.00019 1.89092 A9 1.94324 0.00003 0.00001 0.00011 0.00012 1.94336 A10 1.87992 0.00001 -0.00004 0.00013 0.00009 1.88001 A11 1.91929 0.00000 0.00008 -0.00005 0.00003 1.91932 A12 1.91940 0.00000 0.00006 -0.00001 0.00005 1.91945 A13 2.17826 0.00002 0.00007 0.00001 0.00008 2.17834 A14 2.01592 0.00000 0.00002 0.00000 0.00002 2.01594 A15 2.08886 -0.00002 -0.00010 0.00000 -0.00010 2.08876 A16 2.12698 0.00000 -0.00004 0.00006 0.00001 2.12699 A17 2.12626 -0.00001 -0.00001 -0.00004 -0.00005 2.12622 A18 2.02994 0.00001 0.00005 -0.00001 0.00003 2.02997 A19 2.17825 0.00002 0.00007 0.00002 0.00009 2.17834 A20 2.01590 0.00000 0.00001 0.00001 0.00002 2.01593 A21 2.08889 -0.00002 -0.00008 -0.00004 -0.00011 2.08877 A22 2.12699 0.00000 -0.00004 0.00006 0.00001 2.12700 A23 2.12626 -0.00001 0.00000 -0.00004 -0.00005 2.12621 A24 2.02993 0.00001 0.00005 -0.00001 0.00004 2.02997 D1 3.14074 0.00000 -0.00018 0.00055 0.00038 3.14112 D2 -1.09733 -0.00001 -0.00029 0.00061 0.00032 -1.09701 D3 1.01562 0.00000 -0.00024 0.00057 0.00033 1.01595 D4 1.09571 0.00001 -0.00002 0.00041 0.00039 1.09610 D5 3.14082 0.00000 -0.00013 0.00047 0.00034 3.14116 D6 -1.02941 0.00001 -0.00008 0.00043 0.00035 -1.02906 D7 -1.01734 0.00001 -0.00005 0.00054 0.00050 -1.01684 D8 1.02777 0.00000 -0.00016 0.00060 0.00044 1.02821 D9 3.14073 0.00001 -0.00011 0.00056 0.00045 3.14118 D10 -2.00142 0.00000 -0.00012 0.00019 0.00007 -2.00135 D11 1.12200 0.00000 -0.00008 0.00023 0.00015 1.12215 D12 0.11803 0.00000 -0.00010 0.00022 0.00012 0.11815 D13 -3.04174 0.00000 -0.00005 0.00026 0.00021 -3.04153 D14 2.18545 0.00001 -0.00008 0.00030 0.00021 2.18566 D15 -0.97431 0.00001 -0.00004 0.00034 0.00030 -0.97402 D16 2.00067 0.00000 -0.00012 0.00049 0.00037 2.00104 D17 -1.12267 0.00000 -0.00013 0.00037 0.00024 -1.12244 D18 -0.11879 0.00001 -0.00011 0.00050 0.00039 -0.11840 D19 3.04105 0.00001 -0.00012 0.00038 0.00026 3.04131 D20 -2.18619 -0.00001 -0.00014 0.00038 0.00024 -2.18595 D21 0.97365 -0.00001 -0.00015 0.00025 0.00011 0.97376 D22 3.12591 0.00000 -0.00003 0.00008 0.00004 3.12596 D23 -0.01901 0.00000 -0.00001 -0.00008 -0.00009 -0.01910 D24 0.00320 0.00000 -0.00008 0.00004 -0.00004 0.00315 D25 3.14146 -0.00001 -0.00006 -0.00012 -0.00018 3.14128 D26 -3.12594 0.00001 0.00005 0.00005 0.00010 -3.12584 D27 0.01941 -0.00001 -0.00013 -0.00017 -0.00030 0.01911 D28 -0.00331 0.00001 0.00006 0.00018 0.00024 -0.00307 D29 -3.14114 -0.00001 -0.00012 -0.00004 -0.00016 -3.14130 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-3.294958D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5529 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0855 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0855 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3162 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0747 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3162 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0747 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4088 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3482 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.342 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.7103 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.966 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.9789 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.4101 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3529 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.3396 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.7113 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.9672 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.9734 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.8049 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.504 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6831 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.867 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.826 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3068 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.8046 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5028 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6844 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8256 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3066 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.9512 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.8725 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.1908 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 62.7794 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 179.9557 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -58.981 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -58.2893 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 58.8871 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 179.9504 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -114.673 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 64.2859 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 6.7625 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -174.2786 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 125.2171 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -55.824 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 114.6299 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -64.3243 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -6.8064 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 174.2394 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -125.2596 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 55.7862 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.1015 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -1.0894 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1831 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9922 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) -179.1029 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) 1.1122 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1894 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9743 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723701 2.331676 0.153872 2 6 0 1.239531 0.895866 -0.135726 3 1 0 1.133541 3.016898 -0.580451 4 1 0 1.089427 2.635845 1.129649 5 1 0 0.830388 0.210765 0.599106 6 1 0 0.873194 0.591316 -1.111152 7 6 0 -0.783817 2.389329 0.127392 8 6 0 -1.494552 3.061717 -0.752979 9 1 0 -1.283298 1.814039 0.888543 10 1 0 -2.567788 3.058474 -0.736223 11 1 0 -1.032072 3.646886 -1.526670 12 6 0 2.747101 0.838526 -0.110423 13 6 0 3.458677 0.167188 0.770063 14 1 0 3.245829 1.413185 -0.872538 15 1 0 4.531901 0.170590 0.752422 16 1 0 2.996931 -0.417547 1.544515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552900 0.000000 3 H 1.084771 2.169745 0.000000 4 H 1.085549 2.156672 1.752595 0.000000 5 H 2.169765 1.084776 3.059026 2.495915 0.000000 6 H 2.156730 1.085546 2.496572 3.041060 1.752609 7 C 1.508852 2.528557 2.138024 2.138769 2.752147 8 C 2.505192 3.542193 2.634132 3.225307 3.919364 9 H 2.199031 2.873471 3.073422 2.522562 2.668695 10 H 3.486317 4.419632 3.704839 4.127386 4.630351 11 H 2.763465 3.829233 2.445833 3.546688 4.449114 12 C 2.528536 1.508872 2.751328 2.741536 2.138060 13 C 3.541863 2.505201 3.918034 3.440482 2.634203 14 H 2.873721 2.199033 2.668140 3.186491 3.073420 15 H 4.419382 3.486335 4.628916 4.250931 3.704904 16 H 3.828797 2.763461 4.447821 3.624071 2.445911 6 7 8 9 10 6 H 0.000000 7 C 2.740898 0.000000 8 C 3.440551 1.316170 0.000000 9 H 3.185010 1.076935 2.072661 0.000000 10 H 4.250622 2.091922 1.073371 2.416277 0.000000 11 H 3.624803 2.092606 1.074666 3.042317 1.824680 12 C 2.138715 3.863797 4.831882 4.265404 5.793776 13 C 3.225459 4.832152 5.935692 5.021203 6.851767 14 H 2.522262 4.265063 5.020276 4.875970 6.043484 15 H 4.127476 5.793990 6.851495 6.044501 7.807786 16 H 3.546919 4.917402 6.128391 4.871410 6.946264 11 12 13 14 15 11 H 0.000000 12 C 4.916787 0.000000 13 C 6.127815 1.316165 0.000000 14 H 4.870087 1.076933 2.072668 0.000000 15 H 6.945264 2.091925 1.073374 2.416303 0.000000 16 H 6.494972 2.092595 1.074663 3.042315 1.824678 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543785 0.169114 -0.527603 2 6 0 -0.543899 -0.170087 0.527568 3 1 0 0.649038 1.246102 -0.603406 4 1 0 0.210039 -0.198822 -1.492825 5 1 0 -0.649779 -1.247061 0.602765 6 1 0 -0.209871 0.197119 1.492967 7 6 0 1.870207 -0.454204 -0.168833 8 6 0 2.956106 0.219450 0.146312 9 1 0 1.890479 -1.530940 -0.164328 10 1 0 3.872903 -0.273629 0.408003 11 1 0 2.974518 1.293939 0.152871 12 6 0 -1.870012 0.454262 0.169369 13 6 0 -2.956144 -0.218531 -0.146789 14 1 0 -1.889778 1.531009 0.166144 15 1 0 -3.872703 0.275260 -0.407985 16 1 0 -2.975106 -1.293000 -0.154350 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9015795 1.3640035 1.3467906 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97641 -0.86631 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65915 -0.63805 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56535 -0.52799 -0.49669 -0.48256 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28203 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37417 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43783 0.51320 0.53021 Alpha virt. eigenvalues -- 0.60383 0.60432 0.85536 0.90364 0.92872 Alpha virt. eigenvalues -- 0.94060 0.98694 0.99996 1.01560 1.01850 Alpha virt. eigenvalues -- 1.09462 1.10507 1.11892 1.12369 1.12455 Alpha virt. eigenvalues -- 1.19319 1.21505 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36147 1.36849 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62114 1.66277 1.72138 Alpha virt. eigenvalues -- 1.76260 1.81093 1.98567 2.16370 2.22787 Alpha virt. eigenvalues -- 2.52941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462955 0.234622 0.391656 0.382653 -0.043487 -0.049105 2 C 0.234622 5.462955 -0.043493 -0.049105 0.391647 0.382657 3 H 0.391656 -0.043493 0.499272 -0.022582 0.002812 -0.001040 4 H 0.382653 -0.049105 -0.022582 0.500959 -0.001049 0.003365 5 H -0.043487 0.391647 0.002812 -0.001049 0.499282 -0.022583 6 H -0.049105 0.382657 -0.001040 0.003365 -0.022583 0.500957 7 C 0.273792 -0.082193 -0.049642 -0.045504 -0.000102 0.000960 8 C -0.080103 0.000760 0.001784 0.000950 0.000182 0.000918 9 H -0.040156 -0.000138 0.002211 -0.000552 0.001402 0.000209 10 H 0.002628 -0.000070 0.000055 -0.000059 0.000000 -0.000010 11 H -0.001950 0.000056 0.002263 0.000058 0.000003 0.000062 12 C -0.082194 0.273830 -0.000109 0.000962 -0.049630 -0.045509 13 C 0.000762 -0.080117 0.000183 0.000918 0.001783 0.000953 14 H -0.000138 -0.040156 0.001404 0.000208 0.002211 -0.000554 15 H -0.000070 0.002628 0.000000 -0.000010 0.000055 -0.000059 16 H 0.000056 -0.001951 0.000003 0.000062 0.002262 0.000058 7 8 9 10 11 12 1 C 0.273792 -0.080103 -0.040156 0.002628 -0.001950 -0.082194 2 C -0.082193 0.000760 -0.000138 -0.000070 0.000056 0.273830 3 H -0.049642 0.001784 0.002211 0.000055 0.002263 -0.000109 4 H -0.045504 0.000950 -0.000552 -0.000059 0.000058 0.000962 5 H -0.000102 0.000182 0.001402 0.000000 0.000003 -0.049630 6 H 0.000960 0.000918 0.000209 -0.000010 0.000062 -0.045509 7 C 5.268882 0.544593 0.398236 -0.051139 -0.054797 0.004461 8 C 0.544593 5.195535 -0.040967 0.396005 0.399800 -0.000055 9 H 0.398236 -0.040967 0.459297 -0.002115 0.002309 -0.000032 10 H -0.051139 0.396005 -0.002115 0.466161 -0.021672 0.000001 11 H -0.054797 0.399800 0.002309 -0.021672 0.469532 -0.000001 12 C 0.004461 -0.000055 -0.000032 0.000001 -0.000001 5.268866 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544571 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398239 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051137 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054798 13 14 15 16 1 C 0.000762 -0.000138 -0.000070 0.000056 2 C -0.080117 -0.040156 0.002628 -0.001951 3 H 0.000183 0.001404 0.000000 0.000003 4 H 0.000918 0.000208 -0.000010 0.000062 5 H 0.001783 0.002211 0.000055 0.002262 6 H 0.000953 -0.000554 -0.000059 0.000058 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544571 0.398239 -0.051137 -0.054798 13 C 5.195558 -0.040967 0.396004 0.399801 14 H -0.040967 0.459290 -0.002115 0.002309 15 H 0.396004 -0.002115 0.466160 -0.021672 16 H 0.399801 0.002309 -0.021672 0.469532 Mulliken atomic charges: 1 1 C -0.451923 2 C -0.451933 3 H 0.215221 4 H 0.228727 5 H 0.215211 6 H 0.228723 7 C -0.207458 8 C -0.419403 9 H 0.220294 10 H 0.210214 11 H 0.204338 12 C -0.207465 13 C -0.419396 14 H 0.220299 15 H 0.210214 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007975 2 C -0.008000 7 C 0.012835 8 C -0.004852 12 C 0.012834 13 C -0.004844 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.1924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0001 Z= 0.0003 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9009 YY= -36.1944 ZZ= -42.0921 XY= 0.0387 XZ= 1.6274 YZ= 0.2370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1615 YY= 2.8681 ZZ= -3.0296 XY= 0.0387 XZ= 1.6274 YZ= 0.2370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 0.0013 ZZZ= 0.0010 XYY= -0.0007 XXY= 0.0036 XXZ= 0.0009 XZZ= -0.0005 YZZ= -0.0013 YYZ= 0.0003 XYZ= -0.0065 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0423 YYYY= -93.2295 ZZZZ= -87.8384 XXXY= -3.8826 XXXZ= 36.2303 YYYX= 1.7149 YYYZ= 0.1216 ZZZX= 1.0233 ZZZY= 1.3284 XXYY= -183.1867 XXZZ= -217.8701 YYZZ= -33.4101 XXYZ= -1.2441 YYXZ= 0.6174 ZZXY= 0.2034 N-N= 2.130977775473D+02 E-N=-9.643705350877D+02 KE= 2.312828063951D+02 1|1|UNPC-CHWS-279|FOpt|RHF|3-21G|C6H10|SP4109|09-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,0.7237011912,2.331 6760894,0.1538715754|C,1.2395312756,0.8958655585,-0.135725946|H,1.1335 414239,3.0168979657,-0.5804510781|H,1.0894267984,2.6358453881,1.129649 3316|H,0.8303882308,0.2107650047,0.5991064203|H,0.8731935653,0.5913164 21,-1.1111524133|C,-0.7838168397,2.3893286495,0.1273918598|C,-1.494552 436,3.0617170244,-0.7529793514|H,-1.2832979418,1.8140391295,0.88854267 43|H,-2.5677877645,3.0584739409,-0.7362228858|H,-1.0320723436,3.646886 0982,-1.526669825|C,2.7471007837,0.8385257196,-0.1104228376|C,3.458677 1007,0.1671880456,0.7700634013|H,3.2458294702,1.4131854989,-0.87253844 6|H,4.5319009354,0.1705901837,0.752422198|H,2.9969305206,-0.4175471275 ,1.5445150326||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6925353|RMSD =5.688e-009|RMSF=1.479e-005|Dipole=-0.0000098,-0.000133,-0.000039|Quad rupole=0.8328732,-1.3381677,0.5052945,0.5555492,-0.2959582,-2.1323776| PG=C01 [X(C6H10)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 14:20:12 2011.