Entering Link 1 = C:\G09W\l1.exe PID= 4292. 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 22-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\chairirc3hf.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 0.7263 -1.09843 -0.27397 H 1.20115 -2.03516 0.0043 H 0.70342 -1.05203 -1.35746 C 1.52824 0.05226 0.27922 C 2.00519 1.05185 -0.43011 H 1.69355 0.02758 1.34219 H 2.5617 1.85164 0.02029 H 1.85583 1.11494 -1.49179 C -0.72754 -1.09795 0.27459 H -1.2029 -2.03451 -0.0034 H -0.70484 -1.05106 1.35805 C -1.52823 0.05303 -0.27943 C -2.00498 1.0536 0.43035 H -1.69176 0.02826 -1.34402 H -2.55959 1.85388 -0.0211 H -1.85561 1.11696 1.49231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0865 estimate D2E/DX2 ! ! R2 R(1,3) 1.0847 estimate D2E/DX2 ! ! R3 R(1,4) 1.5077 estimate D2E/DX2 ! ! R4 R(1,9) 1.5539 estimate D2E/DX2 ! ! R5 R(4,5) 1.3152 estimate D2E/DX2 ! ! R6 R(4,6) 1.076 estimate D2E/DX2 ! ! R7 R(5,7) 1.0734 estimate D2E/DX2 ! ! R8 R(5,8) 1.074 estimate D2E/DX2 ! ! R9 R(9,10) 1.0865 estimate D2E/DX2 ! ! R10 R(9,11) 1.0847 estimate D2E/DX2 ! ! R11 R(9,12) 1.5076 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0774 estimate D2E/DX2 ! ! R14 R(13,15) 1.0732 estimate D2E/DX2 ! ! R15 R(13,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5739 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3642 estimate D2E/DX2 ! ! A3 A(2,1,9) 108.5889 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.1853 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.444 estimate D2E/DX2 ! ! A6 A(4,1,9) 111.5848 estimate D2E/DX2 ! ! A7 A(1,4,5) 125.1032 estimate D2E/DX2 ! ! A8 A(1,4,6) 115.2563 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.6359 estimate D2E/DX2 ! ! A10 A(4,5,7) 121.8701 estimate D2E/DX2 ! ! A11 A(4,5,8) 121.8265 estimate D2E/DX2 ! ! A12 A(7,5,8) 116.303 estimate D2E/DX2 ! ! A13 A(1,9,10) 108.5883 estimate D2E/DX2 ! ! A14 A(1,9,11) 109.4542 estimate D2E/DX2 ! ! A15 A(1,9,12) 111.5564 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5774 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.3729 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.1928 estimate D2E/DX2 ! ! A19 A(9,12,13) 125.0723 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.2266 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6956 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8184 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8417 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.339 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 125.1393 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -55.6523 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 7.0927 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -173.6989 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -114.7009 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 64.5075 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -49.1112 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 68.0631 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -169.7184 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 68.0534 estimate D2E/DX2 ! ! D11 D(3,1,9,11) -174.7723 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -52.5538 estimate D2E/DX2 ! ! D13 D(4,1,9,10) -169.7257 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -52.5514 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 69.6671 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 179.3077 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -0.4393 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.1314 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -179.6155 estimate D2E/DX2 ! ! D20 D(1,9,12,13) -114.728 estimate D2E/DX2 ! ! D21 D(1,9,12,14) 64.4081 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 125.1252 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -55.7387 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 7.0645 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -173.7994 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.2406 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.4056 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1403 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.5059 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 0.726297 -1.098430 -0.273971 2 1 0 1.201155 -2.035161 0.004303 3 1 0 0.703425 -1.052029 -1.357460 4 6 0 1.528238 0.052256 0.279220 5 6 0 2.005194 1.051852 -0.430106 6 1 0 1.693554 0.027580 1.342188 7 1 0 2.561700 1.851637 0.020290 8 1 0 1.855832 1.114939 -1.491790 9 6 0 -0.727537 -1.097946 0.274594 10 1 0 -1.202901 -2.034507 -0.003398 11 1 0 -0.704836 -1.051057 1.358051 12 6 0 -1.528231 0.053032 -0.279429 13 6 0 -2.004981 1.053598 0.430346 14 1 0 -1.691759 0.028264 -1.344024 15 1 0 -2.559588 1.853883 -0.021096 16 1 0 -1.855613 1.116957 1.492311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086458 0.000000 3 H 1.084724 1.751765 0.000000 4 C 1.507716 2.130698 2.139740 0.000000 5 C 2.506724 3.219447 2.642140 1.315227 0.000000 6 H 2.194414 2.507448 3.071483 1.076029 2.070574 7 H 3.486860 4.118075 3.712501 2.091139 1.073412 8 H 2.767298 3.548243 2.458015 2.091193 1.073994 9 C 1.553884 2.161314 2.171028 2.532096 3.547682 10 H 2.161309 2.404068 2.536301 3.448706 4.472087 11 H 2.171148 2.536512 3.058954 2.714369 3.868332 12 C 2.531559 3.448274 2.713595 3.107103 3.674974 13 C 3.547840 4.472276 3.868511 3.675481 4.101449 14 H 2.874273 3.800612 2.627569 3.606089 3.943404 15 H 4.424605 5.410036 4.569184 4.477317 4.652716 16 H 3.833269 4.636146 4.401633 3.749084 4.313439 6 7 8 9 10 6 H 0.000000 7 H 2.414182 0.000000 8 H 3.039756 1.824106 0.000000 9 C 2.875456 4.425358 3.832854 0.000000 10 H 3.801612 5.410628 4.635749 1.086460 0.000000 11 H 2.629826 4.570065 4.401154 1.084709 1.751795 12 C 3.606964 4.477984 3.748246 1.507582 2.130692 13 C 3.945039 4.653986 4.313265 2.507043 3.219916 14 H 4.321583 4.824723 3.713233 2.194994 2.508243 15 H 4.825260 5.121455 4.712209 3.486709 4.118311 16 H 3.715625 4.713731 4.762320 2.767885 3.548930 11 12 13 14 15 11 H 0.000000 12 C 2.139704 0.000000 13 C 2.642080 1.316133 0.000000 14 H 3.072484 1.077365 2.073115 0.000000 15 H 3.712254 2.091291 1.073240 2.415812 0.000000 16 H 2.458170 2.092410 1.074288 3.042515 1.824565 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 0.751785 1.096124 0.195441 2 1 0 1.194764 2.032708 -0.131624 3 1 0 0.844017 1.049650 1.275236 4 6 0 1.490072 -0.054804 -0.439780 5 6 0 2.039256 -1.054622 0.214883 6 1 0 1.541649 -0.030107 -1.514288 7 1 0 2.544531 -1.854570 -0.292062 8 1 0 2.003394 -1.117736 1.286421 9 6 0 -0.752058 1.096195 -0.195729 10 1 0 -1.194897 2.032903 0.131179 11 1 0 -0.844491 1.049379 -1.275477 12 6 0 -1.489844 -0.054542 0.440102 13 6 0 -2.039591 -1.054886 -0.215104 14 1 0 -1.539453 -0.029796 1.516040 15 1 0 -2.543440 -1.855008 0.292620 16 1 0 -2.003797 -1.118218 -1.286925 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3917067 2.3502967 1.8544441 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 219.7019075454 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) = -231.691407914 A.U. after 11 cycles Convg = 0.6348D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16907 -11.16878 -11.16831 -11.16806 -11.15407 Alpha occ. eigenvalues -- -11.15390 -1.09863 -1.04717 -0.97617 -0.86565 Alpha occ. eigenvalues -- -0.75642 -0.75507 -0.64958 -0.63575 -0.60123 Alpha occ. eigenvalues -- -0.59177 -0.55772 -0.51690 -0.50383 -0.47130 Alpha occ. eigenvalues -- -0.46714 -0.36030 -0.35645 Alpha virt. eigenvalues -- 0.18956 0.19589 0.28527 0.29205 0.30547 Alpha virt. eigenvalues -- 0.32963 0.33168 0.35381 0.36789 0.37601 Alpha virt. eigenvalues -- 0.38426 0.38553 0.43503 0.50566 0.52728 Alpha virt. eigenvalues -- 0.59580 0.61851 0.85282 0.88996 0.93318 Alpha virt. eigenvalues -- 0.93992 0.95313 1.01999 1.03059 1.05653 Alpha virt. eigenvalues -- 1.08759 1.09191 1.11586 1.12261 1.14788 Alpha virt. eigenvalues -- 1.19760 1.22591 1.28369 1.30690 1.34673 Alpha virt. eigenvalues -- 1.34936 1.36963 1.40014 1.40349 1.44274 Alpha virt. eigenvalues -- 1.46219 1.49102 1.62652 1.63118 1.67174 Alpha virt. eigenvalues -- 1.71122 1.78558 1.97643 2.16950 2.29647 Alpha virt. eigenvalues -- 2.48222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459851 0.387593 0.391209 0.270497 -0.079085 -0.041284 2 H 0.387593 0.504861 -0.023381 -0.048079 0.001208 -0.000676 3 H 0.391209 -0.023381 0.499539 -0.049441 0.001776 0.002257 4 C 0.270497 -0.048079 -0.049441 5.269910 0.547409 0.398686 5 C -0.079085 0.001208 0.001776 0.547409 5.184852 -0.040896 6 H -0.041284 -0.000676 0.002257 0.398686 -0.040896 0.462890 7 H 0.002606 -0.000061 0.000050 -0.051169 0.396271 -0.002182 8 H -0.002040 0.000059 0.002330 -0.054708 0.399861 0.002349 9 C 0.245139 -0.044395 -0.041379 -0.092461 0.000695 -0.000089 10 H -0.044409 -0.001640 -0.000749 0.003902 -0.000046 -0.000036 11 H -0.041336 -0.000749 0.002880 -0.001719 0.000156 0.001862 12 C -0.092584 0.003905 -0.001726 0.000297 0.000900 0.000127 13 C 0.000691 -0.000046 0.000155 0.000898 0.000111 0.000006 14 H -0.000085 -0.000036 0.001873 0.000128 0.000006 0.000009 15 H -0.000071 0.000001 0.000000 0.000009 0.000015 0.000000 16 H -0.000015 0.000000 0.000007 0.000107 0.000008 0.000034 7 8 9 10 11 12 1 C 0.002606 -0.002040 0.245139 -0.044409 -0.041336 -0.092584 2 H -0.000061 0.000059 -0.044395 -0.001640 -0.000749 0.003905 3 H 0.000050 0.002330 -0.041379 -0.000749 0.002880 -0.001726 4 C -0.051169 -0.054708 -0.092461 0.003902 -0.001719 0.000297 5 C 0.396271 0.399861 0.000695 -0.000046 0.000156 0.000900 6 H -0.002182 0.002349 -0.000089 -0.000036 0.001862 0.000127 7 H 0.468082 -0.021812 -0.000070 0.000001 0.000000 0.000009 8 H -0.021812 0.470854 -0.000015 0.000000 0.000008 0.000107 9 C -0.000070 -0.000015 5.460107 0.387573 0.391201 0.270332 10 H 0.000001 0.000000 0.387573 0.504866 -0.023377 -0.048083 11 H 0.000000 0.000008 0.391201 -0.023377 0.499454 -0.049407 12 C 0.000009 0.000107 0.270332 -0.048083 -0.049407 5.269978 13 C 0.000015 0.000008 -0.079113 0.001207 0.001768 0.547486 14 H 0.000000 0.000035 -0.041362 -0.000671 0.002256 0.398526 15 H 0.000000 0.000000 0.002608 -0.000061 0.000051 -0.051178 16 H 0.000000 0.000001 -0.002026 0.000058 0.002322 -0.054566 13 14 15 16 1 C 0.000691 -0.000085 -0.000071 -0.000015 2 H -0.000046 -0.000036 0.000001 0.000000 3 H 0.000155 0.001873 0.000000 0.000007 4 C 0.000898 0.000128 0.000009 0.000107 5 C 0.000111 0.000006 0.000015 0.000008 6 H 0.000006 0.000009 0.000000 0.000034 7 H 0.000015 0.000000 0.000000 0.000000 8 H 0.000008 0.000035 0.000000 0.000001 9 C -0.079113 -0.041362 0.002608 -0.002026 10 H 0.001207 -0.000671 -0.000061 0.000058 11 H 0.001768 0.002256 0.000051 0.002322 12 C 0.547486 0.398526 -0.051178 -0.054566 13 C 5.184873 -0.040670 0.396194 0.399778 14 H -0.040670 0.463077 -0.002168 0.002331 15 H 0.396194 -0.002168 0.468072 -0.021782 16 H 0.399778 0.002331 -0.021782 0.470690 Mulliken atomic charges: 1 1 C -0.456679 2 H 0.221438 3 H 0.214599 4 C -0.194268 5 C -0.413241 6 H 0.216943 7 H 0.208262 8 H 0.202964 9 C -0.456747 10 H 0.221466 11 H 0.214633 12 C -0.194123 13 C -0.413361 14 H 0.216752 15 H 0.208311 16 H 0.203052 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020643 4 C 0.022675 5 C -0.002015 9 C -0.020649 12 C 0.022629 13 C -0.001998 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 713.9504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0023 Y= 0.3473 Z= -0.0005 Tot= 0.3473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1428 YY= -37.9981 ZZ= -36.2872 XY= 0.0001 XZ= -0.3829 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3335 YY= 0.8113 ZZ= 2.5222 XY= 0.0001 XZ= -0.3829 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0553 YYY= 0.5267 ZZZ= -0.0015 XYY= 0.0018 XXY= -7.1107 XXZ= -0.0136 XZZ= 0.0005 YZZ= -0.9644 YYZ= -0.0017 XYZ= -0.4122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -668.9902 YYYY= -265.3586 ZZZZ= -93.3347 XXXY= -0.0318 XXXZ= -3.4469 YYYX= -0.0001 YYYZ= -0.0046 ZZZX= 0.5257 ZZZY= 0.0051 XXYY= -131.3040 XXZZ= -113.4360 YYZZ= -62.3152 XXYZ= 0.0015 YYXZ= -2.5587 ZZXY= 0.0059 N-N= 2.197019075454D+02 E-N=-9.776819473143D+02 KE= 2.312818636700D+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 0.000084090 0.000054067 0.000053522 2 1 0.000008931 0.000002951 0.000016568 3 1 0.000008454 -0.000010523 0.000001079 4 6 -0.000043492 0.000019638 -0.000474640 5 6 0.000406608 -0.000030288 -0.000076448 6 1 -0.000027539 -0.000029303 0.000716248 7 1 -0.000009536 -0.000062583 0.000009409 8 1 0.000007857 0.000016699 -0.000356984 9 6 -0.000019677 0.000045972 -0.000067749 10 1 -0.000001126 0.000001607 -0.000016613 11 1 -0.000007188 -0.000008544 0.000001621 12 6 -0.000412610 0.000835929 0.000378246 13 6 0.000149038 -0.000912815 -0.000614079 14 1 0.000040183 0.000096935 0.000297292 15 1 -0.000097394 0.000049637 0.000021632 16 1 -0.000086599 -0.000069379 0.000110898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912815 RMS 0.000268022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001287160 RMS 0.000331501 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00664 0.00666 0.01729 0.01732 Eigenvalues --- 0.03198 0.03198 0.03210 0.03210 0.04177 Eigenvalues --- 0.04180 0.05433 0.05434 0.09148 0.09152 Eigenvalues --- 0.12706 0.12709 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21957 Eigenvalues --- 0.22000 0.22000 0.27324 0.31581 0.31595 Eigenvalues --- 0.35225 0.35225 0.35430 0.35431 0.36315 Eigenvalues --- 0.36478 0.36693 0.36730 0.36802 0.36824 Eigenvalues --- 0.62905 0.63136 RFO step: Lambda=-1.21520141D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04032006 RMS(Int)= 0.00050438 Iteration 2 RMS(Cart)= 0.00074391 RMS(Int)= 0.00000518 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05311 0.00001 0.00000 0.00002 0.00002 2.05312 R2 2.04983 0.00000 0.00000 0.00000 0.00000 2.04983 R3 2.84917 0.00005 0.00000 0.00014 0.00014 2.84931 R4 2.93642 0.00045 0.00000 0.00163 0.00163 2.93805 R5 2.48542 0.00032 0.00000 0.00050 0.00050 2.48592 R6 2.03340 0.00070 0.00000 0.00193 0.00193 2.03533 R7 2.02845 -0.00005 0.00000 -0.00013 -0.00013 2.02832 R8 2.02955 0.00035 0.00000 0.00096 0.00096 2.03051 R9 2.05311 0.00000 0.00000 0.00001 0.00001 2.05312 R10 2.04980 0.00000 0.00000 0.00000 0.00000 2.04981 R11 2.84892 0.00015 0.00000 0.00046 0.00046 2.84938 R12 2.48713 -0.00096 0.00000 -0.00152 -0.00152 2.48561 R13 2.03593 -0.00030 0.00000 -0.00083 -0.00083 2.03509 R14 2.02813 0.00008 0.00000 0.00021 0.00021 2.02834 R15 2.03011 0.00009 0.00000 0.00025 0.00025 2.03036 A1 1.87752 0.00016 0.00000 -0.00107 -0.00107 1.87644 A2 1.90876 -0.00029 0.00000 -0.00183 -0.00182 1.90694 A3 1.89523 -0.00053 0.00000 -0.00374 -0.00374 1.89150 A4 1.92310 -0.00043 0.00000 -0.00080 -0.00081 1.92228 A5 1.91016 -0.00013 0.00000 0.00121 0.00121 1.91136 A6 1.94752 0.00119 0.00000 0.00592 0.00592 1.95344 A7 2.18346 -0.00023 0.00000 -0.00100 -0.00101 2.18245 A8 2.01160 0.00003 0.00000 0.00001 0.00000 2.01160 A9 2.08804 0.00020 0.00000 0.00109 0.00108 2.08912 A10 2.12703 -0.00007 0.00000 -0.00042 -0.00042 2.12662 A11 2.12627 0.00006 0.00000 0.00038 0.00037 2.12665 A12 2.02987 0.00001 0.00000 0.00005 0.00005 2.02992 A13 1.89522 -0.00056 0.00000 -0.00385 -0.00385 1.89137 A14 1.91034 -0.00016 0.00000 0.00105 0.00104 1.91137 A15 1.94703 0.00129 0.00000 0.00643 0.00643 1.95345 A16 1.87758 0.00017 0.00000 -0.00115 -0.00115 1.87643 A17 1.90892 -0.00031 0.00000 -0.00185 -0.00184 1.90707 A18 1.92323 -0.00047 0.00000 -0.00095 -0.00096 1.92227 A19 2.18292 -0.00007 0.00000 -0.00030 -0.00031 2.18261 A20 2.01108 0.00012 0.00000 0.00070 0.00069 2.01177 A21 2.08908 -0.00004 0.00000 -0.00027 -0.00029 2.08880 A22 2.12613 0.00008 0.00000 0.00049 0.00049 2.12662 A23 2.12654 -0.00005 0.00000 -0.00032 -0.00032 2.12622 A24 2.03050 -0.00003 0.00000 -0.00015 -0.00016 2.03034 D1 2.18409 -0.00032 0.00000 -0.03407 -0.03407 2.15002 D2 -0.97132 -0.00018 0.00000 -0.02583 -0.02583 -0.99715 D3 0.12379 -0.00008 0.00000 -0.03119 -0.03119 0.09260 D4 -3.03162 0.00006 0.00000 -0.02295 -0.02295 -3.05457 D5 -2.00191 -0.00042 0.00000 -0.03619 -0.03619 -2.03810 D6 1.12587 -0.00027 0.00000 -0.02795 -0.02795 1.09792 D7 -0.85715 0.00010 0.00000 -0.02113 -0.02114 -0.87829 D8 1.18792 -0.00010 0.00000 -0.02412 -0.02412 1.16380 D9 -2.96214 0.00006 0.00000 -0.02031 -0.02031 -2.98245 D10 1.18776 -0.00008 0.00000 -0.02387 -0.02387 1.16388 D11 -3.05035 -0.00029 0.00000 -0.02686 -0.02686 -3.07722 D12 -0.91724 -0.00013 0.00000 -0.02305 -0.02305 -0.94028 D13 -2.96227 0.00007 0.00000 -0.02010 -0.02009 -2.98236 D14 -0.91720 -0.00014 0.00000 -0.02308 -0.02308 -0.94028 D15 1.21592 0.00002 0.00000 -0.01927 -0.01926 1.19666 D16 3.12951 0.00009 0.00000 0.00488 0.00488 3.13439 D17 -0.00767 0.00003 0.00000 0.00291 0.00291 -0.00476 D18 0.00229 -0.00005 0.00000 -0.00369 -0.00369 -0.00139 D19 -3.13488 -0.00012 0.00000 -0.00566 -0.00566 -3.14054 D20 -2.00238 -0.00043 0.00000 -0.03659 -0.03660 -2.03898 D21 1.12413 -0.00025 0.00000 -0.02641 -0.02641 1.09772 D22 2.18385 -0.00034 0.00000 -0.03465 -0.03465 2.14920 D23 -0.97282 -0.00017 0.00000 -0.02446 -0.02446 -0.99728 D24 0.12330 -0.00009 0.00000 -0.03157 -0.03157 0.09173 D25 -3.03337 0.00009 0.00000 -0.02138 -0.02138 -3.05475 D26 3.12834 0.00015 0.00000 0.00694 0.00694 3.13528 D27 -0.00708 -0.00002 0.00000 0.00194 0.00194 -0.00514 D28 0.00245 -0.00004 0.00000 -0.00368 -0.00367 -0.00123 D29 -3.13297 -0.00020 0.00000 -0.00867 -0.00867 3.14154 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.129718 0.001800 NO RMS Displacement 0.040220 0.001200 NO Predicted change in Energy=-6.172489D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728523 -1.089269 -0.269965 2 1 0 1.201513 -2.022701 0.022258 3 1 0 0.713064 -1.056583 -1.354083 4 6 0 1.530913 0.066139 0.272840 5 6 0 2.043506 1.036626 -0.452366 6 1 0 1.670864 0.066945 1.340759 7 1 0 2.602132 1.839527 -0.010377 8 1 0 1.924251 1.070584 -1.519690 9 6 0 -0.729277 -1.088324 0.270462 10 1 0 -1.203193 -2.021411 -0.021360 11 1 0 -0.713791 -1.055202 1.354555 12 6 0 -1.530374 0.067798 -0.272827 13 6 0 -2.042672 1.038631 0.451828 14 1 0 -1.670248 0.068577 -1.340629 15 1 0 -2.601005 1.841529 0.009442 16 1 0 -1.924257 1.071999 1.519183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086466 0.000000 3 H 1.084721 1.751081 0.000000 4 C 1.507792 2.129448 2.139220 0.000000 5 C 2.506369 3.208381 2.639071 1.315493 0.000000 6 H 2.195283 2.515026 3.072763 1.077050 2.072303 7 H 3.486494 4.108479 3.709660 2.091082 1.073343 8 H 2.767046 3.531058 2.453414 2.092078 1.074502 9 C 1.554749 2.159310 2.172672 2.537963 3.567383 10 H 2.159218 2.405102 2.525685 3.452500 4.480894 11 H 2.172671 2.525759 3.061477 2.732437 3.904279 12 C 2.537998 3.452604 2.732465 3.109540 3.707220 13 C 3.567698 4.481185 3.904525 3.707869 4.185024 14 H 2.870720 3.804986 2.635592 3.584791 3.939302 15 H 4.444480 5.421400 4.608829 4.504901 4.736308 16 H 3.861266 4.646331 4.443195 3.808324 4.430734 6 7 8 9 10 6 H 0.000000 7 H 2.415548 0.000000 8 H 3.041983 1.824505 0.000000 9 C 2.870690 4.444037 3.860925 0.000000 10 H 3.804840 5.421020 4.646109 1.086465 0.000000 11 H 2.635523 4.608452 4.442918 1.084710 1.751062 12 C 3.584911 4.503943 3.807189 1.507825 2.129572 13 C 3.940143 4.735955 4.429942 2.506359 3.208190 14 H 4.284026 4.812387 3.735841 2.195327 2.515285 15 H 4.813566 5.203175 4.838444 3.486478 4.108178 16 H 3.737227 4.839096 4.903649 2.766637 3.530211 11 12 13 14 15 11 H 0.000000 12 C 2.139231 0.000000 13 C 2.639125 1.315329 0.000000 14 H 3.072737 1.076925 2.071861 0.000000 15 H 3.709711 2.090944 1.073352 2.415028 0.000000 16 H 2.453022 2.091617 1.074422 3.041366 1.824687 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 -0.755518 1.088629 -0.183793 2 1 0 -1.191867 2.021918 0.161143 3 1 0 -0.866158 1.055550 -1.262349 4 6 0 -1.488719 -0.067004 0.448953 5 6 0 -2.081579 -1.038031 -0.211460 6 1 0 -1.503590 -0.067490 1.525900 7 1 0 -2.584586 -1.841063 0.292710 8 1 0 -2.087174 -1.072320 -1.285401 9 6 0 0.755218 1.088655 0.183523 10 1 0 1.191470 2.021885 -0.161692 11 1 0 0.865865 1.055925 1.262078 12 6 0 1.488393 -0.067243 -0.448846 13 6 0 2.082002 -1.037537 0.211646 14 1 0 1.503203 -0.068342 -1.525669 15 1 0 2.585586 -1.840302 -0.292394 16 1 0 2.088473 -1.070573 1.285540 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4806495 2.2945599 1.8303150 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 219.2769946723 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) = -231.691503478 A.U. after 13 cycles Convg = 0.2031D-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 -0.000471937 -0.000024199 0.000257282 2 1 0.000072035 -0.000123785 -0.000022207 3 1 -0.000176167 0.000085646 -0.000023820 4 6 -0.000089146 0.000001676 0.000000908 5 6 0.000280321 -0.000170223 -0.000055357 6 1 -0.000300177 0.000223709 -0.000044751 7 1 0.000045180 -0.000032932 -0.000016357 8 1 -0.000100326 0.000047575 0.000028383 9 6 0.000497862 -0.000008452 -0.000269270 10 1 -0.000093759 -0.000110569 0.000016747 11 1 0.000175819 0.000087401 0.000033463 12 6 0.000124523 -0.000170549 -0.000092341 13 6 -0.000403015 -0.000121495 0.000171645 14 1 0.000339551 0.000199385 -0.000060757 15 1 -0.000011624 -0.000015195 0.000042834 16 1 0.000110859 0.000132008 0.000033598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497862 RMS 0.000174384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000737195 RMS 0.000134288 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.56D-05 DEPred=-6.17D-05 R= 1.55D+00 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7506D-01 Trust test= 1.55D+00 RLast= 1.25D-01 DXMaxT set to 3.75D-01 ITU= 1 0 Eigenvalues --- 0.00120 0.00343 0.00665 0.01730 0.01841 Eigenvalues --- 0.03195 0.03206 0.03209 0.03348 0.04139 Eigenvalues --- 0.04396 0.05429 0.05581 0.09205 0.09265 Eigenvalues --- 0.12721 0.12749 0.15995 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.21941 0.21963 Eigenvalues --- 0.22000 0.23485 0.30488 0.31583 0.31984 Eigenvalues --- 0.35225 0.35261 0.35430 0.35433 0.36334 Eigenvalues --- 0.36683 0.36691 0.36802 0.36820 0.38573 Eigenvalues --- 0.63118 0.65680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.14262131D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.31604 -1.31604 Iteration 1 RMS(Cart)= 0.11812785 RMS(Int)= 0.00534681 Iteration 2 RMS(Cart)= 0.00734307 RMS(Int)= 0.00002042 Iteration 3 RMS(Cart)= 0.00002075 RMS(Int)= 0.00001332 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001332 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05312 0.00013 0.00002 0.00087 0.00089 2.05401 R2 2.04983 0.00003 -0.00001 0.00019 0.00018 2.05001 R3 2.84931 -0.00007 0.00019 -0.00047 -0.00029 2.84903 R4 2.93805 -0.00074 0.00215 -0.00619 -0.00404 2.93401 R5 2.48592 0.00000 0.00066 0.00001 0.00067 2.48659 R6 2.03533 -0.00008 0.00254 -0.00046 0.00208 2.03741 R7 2.02832 -0.00001 -0.00017 -0.00005 -0.00022 2.02810 R8 2.03051 -0.00002 0.00126 -0.00006 0.00120 2.03171 R9 2.05312 0.00013 0.00001 0.00086 0.00088 2.05400 R10 2.04981 0.00004 0.00000 0.00025 0.00026 2.05006 R11 2.84938 -0.00010 0.00061 -0.00072 -0.00012 2.84926 R12 2.48561 0.00025 -0.00200 0.00087 -0.00113 2.48448 R13 2.03509 0.00002 -0.00109 0.00007 -0.00102 2.03407 R14 2.02834 -0.00002 0.00028 -0.00014 0.00014 2.02848 R15 2.03036 0.00005 0.00034 0.00032 0.00066 2.03102 A1 1.87644 0.00004 -0.00141 0.00099 -0.00044 1.87601 A2 1.90694 0.00008 -0.00240 0.00267 0.00030 1.90724 A3 1.89150 -0.00011 -0.00492 -0.00150 -0.00642 1.88508 A4 1.92228 -0.00007 -0.00107 -0.00168 -0.00278 1.91950 A5 1.91136 -0.00002 0.00159 -0.00118 0.00039 1.91176 A6 1.95344 0.00007 0.00779 0.00074 0.00853 1.96197 A7 2.18245 -0.00008 -0.00133 -0.00087 -0.00223 2.18022 A8 2.01160 0.00007 0.00000 0.00092 0.00090 2.01250 A9 2.08912 0.00000 0.00142 -0.00006 0.00133 2.09045 A10 2.12662 0.00002 -0.00055 0.00026 -0.00028 2.12634 A11 2.12665 -0.00002 0.00049 -0.00033 0.00017 2.12681 A12 2.02992 0.00000 0.00006 0.00006 0.00012 2.03003 A13 1.89137 -0.00009 -0.00507 -0.00114 -0.00621 1.88517 A14 1.91137 -0.00003 0.00137 -0.00116 0.00018 1.91156 A15 1.95345 0.00007 0.00846 0.00080 0.00925 1.96270 A16 1.87643 0.00004 -0.00151 0.00106 -0.00046 1.87596 A17 1.90707 0.00006 -0.00243 0.00218 -0.00023 1.90685 A18 1.92227 -0.00006 -0.00126 -0.00168 -0.00298 1.91929 A19 2.18261 -0.00012 -0.00041 -0.00125 -0.00170 2.18091 A20 2.01177 0.00004 0.00090 0.00043 0.00130 2.01307 A21 2.08880 0.00007 -0.00038 0.00081 0.00040 2.08919 A22 2.12662 0.00001 0.00065 0.00015 0.00079 2.12741 A23 2.12622 0.00005 -0.00042 0.00073 0.00030 2.12652 A24 2.03034 -0.00006 -0.00021 -0.00088 -0.00109 2.02925 D1 2.15002 -0.00013 -0.04484 -0.05901 -0.10385 2.04617 D2 -0.99715 -0.00014 -0.03400 -0.05937 -0.09337 -1.09052 D3 0.09260 -0.00020 -0.04104 -0.06082 -0.10187 -0.00926 D4 -3.05457 -0.00020 -0.03020 -0.06118 -0.09138 3.13724 D5 -2.03810 -0.00017 -0.04763 -0.05864 -0.10626 -2.14436 D6 1.09792 -0.00017 -0.03678 -0.05900 -0.09578 1.00214 D7 -0.87829 0.00000 -0.02782 -0.05808 -0.08591 -0.96420 D8 1.16380 -0.00001 -0.03175 -0.05810 -0.08987 1.07393 D9 -2.98245 -0.00007 -0.02673 -0.06052 -0.08724 -3.06970 D10 1.16388 -0.00002 -0.03142 -0.05841 -0.08984 1.07404 D11 -3.07722 -0.00004 -0.03535 -0.05843 -0.09380 3.11217 D12 -0.94028 -0.00009 -0.03033 -0.06085 -0.09117 -1.03145 D13 -2.98236 -0.00008 -0.02644 -0.06087 -0.08731 -3.06967 D14 -0.94028 -0.00009 -0.03038 -0.06090 -0.09126 -1.03154 D15 1.19666 -0.00014 -0.02535 -0.06332 -0.08864 1.10802 D16 3.13439 0.00005 0.00642 0.00339 0.00982 -3.13898 D17 -0.00476 0.00009 0.00383 0.00679 0.01062 0.00586 D18 -0.00139 0.00005 -0.00485 0.00376 -0.00110 -0.00249 D19 -3.14054 0.00010 -0.00745 0.00716 -0.00030 -3.14084 D20 -2.03898 -0.00016 -0.04816 -0.05683 -0.10499 -2.14397 D21 1.09772 -0.00018 -0.03476 -0.05978 -0.09453 1.00320 D22 2.14920 -0.00013 -0.04560 -0.05736 -0.10296 2.04624 D23 -0.99728 -0.00016 -0.03219 -0.06030 -0.09249 -1.08978 D24 0.09173 -0.00018 -0.04154 -0.05896 -0.10051 -0.00877 D25 -3.05475 -0.00021 -0.02814 -0.06190 -0.09004 3.13839 D26 3.13528 0.00001 0.00913 -0.00008 0.00905 -3.13886 D27 -0.00514 0.00012 0.00255 0.00831 0.01086 0.00571 D28 -0.00123 0.00003 -0.00484 0.00299 -0.00184 -0.00307 D29 3.14154 0.00015 -0.01141 0.01138 -0.00003 3.14151 Item Value Threshold Converged? Maximum Force 0.000737 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.339350 0.001800 NO RMS Displacement 0.117287 0.001200 NO Predicted change in Energy=-1.282661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732800 -1.072030 -0.255521 2 1 0 1.207349 -1.988117 0.086558 3 1 0 0.738805 -1.087181 -1.340216 4 6 0 1.517623 0.112890 0.247467 5 6 0 2.128559 0.991555 -0.518142 6 1 0 1.563812 0.213465 1.319922 7 1 0 2.676684 1.817131 -0.106080 8 1 0 2.103827 0.923865 -1.590860 9 6 0 -0.733271 -1.071150 0.255590 10 1 0 -1.208901 -1.986790 -0.086164 11 1 0 -0.739077 -1.086076 1.340318 12 6 0 -1.517740 0.114230 -0.247232 13 6 0 -2.127344 0.993206 0.517166 14 1 0 -1.565408 0.214515 -1.317875 15 1 0 -2.675502 1.819248 0.105553 16 1 0 -2.102269 0.926104 1.589546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086936 0.000000 3 H 1.084817 1.751258 0.000000 4 C 1.507641 2.129881 2.137164 0.000000 5 C 2.505094 3.176907 2.632180 1.315846 0.000000 6 H 2.196611 2.548571 3.073866 1.078150 2.074329 7 H 3.485437 4.083622 3.703174 2.091137 1.073225 8 H 2.765220 3.478080 2.443443 2.093027 1.075137 9 C 1.552611 2.152999 2.171143 2.543333 3.611577 10 H 2.153061 2.422416 2.485056 3.457441 4.493972 11 H 2.171019 2.484787 3.060948 2.779306 3.999221 12 C 2.544054 3.457946 2.780288 3.075412 3.760132 13 C 3.611464 4.493761 3.999086 3.759452 4.380020 14 H 2.839992 3.809488 2.646566 3.459149 3.858596 15 H 4.484014 5.438098 4.711164 4.529249 4.914577 16 H 3.928668 4.658887 4.550663 3.945391 4.727213 6 7 8 9 10 6 H 0.000000 7 H 2.417377 0.000000 8 H 3.044493 1.825010 0.000000 9 C 2.838949 4.483388 3.929197 0.000000 10 H 3.808692 5.437645 4.659420 1.086929 0.000000 11 H 2.644338 4.710426 4.551239 1.084846 1.751247 12 C 3.458581 4.529127 3.946719 1.507763 2.129697 13 C 3.857077 4.913856 4.727726 2.504681 3.176148 14 H 4.092675 4.693844 3.747131 2.195718 2.547539 15 H 4.693081 5.356369 5.149904 3.485566 4.083331 16 H 3.744422 5.148541 5.273162 2.764529 3.477220 11 12 13 14 15 11 H 0.000000 12 C 2.137140 0.000000 13 C 2.632162 1.314732 0.000000 14 H 3.072515 1.076385 2.071112 0.000000 15 H 3.703416 2.090922 1.073428 2.415289 0.000000 16 H 2.443210 2.091547 1.074771 3.041000 1.824428 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 -0.762944 1.075547 -0.144376 2 1 0 -1.182031 1.991527 0.264008 3 1 0 -0.929448 1.090425 -1.216236 4 6 0 -1.464150 -0.109565 0.469465 5 6 0 -2.181298 -0.988669 -0.197113 6 1 0 -1.351038 -0.209891 1.536961 7 1 0 -2.662029 -1.814364 0.291698 8 1 0 -2.315654 -0.921237 -1.261689 9 6 0 0.762633 1.075389 0.144094 10 1 0 1.182036 1.991135 -0.264469 11 1 0 0.928932 1.090588 1.216011 12 6 0 1.464550 -0.109800 -0.469085 13 6 0 2.180971 -0.988337 0.196822 14 1 0 1.353258 -0.210333 -1.534971 15 1 0 2.662524 -1.814260 -0.291241 16 1 0 2.314879 -0.920977 1.261088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7248859 2.1886554 1.7840551 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 218.6710151912 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) = -231.691632814 A.U. after 12 cycles Convg = 0.6801D-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 -0.000752669 -0.000234894 -0.000081402 2 1 0.000307892 0.000009935 -0.000276088 3 1 -0.000104274 0.000081110 -0.000080817 4 6 0.000019195 0.000032154 0.000998721 5 6 -0.000162715 -0.000112868 -0.000066804 6 1 -0.000215075 0.000230211 -0.000987057 7 1 0.000090861 0.000000491 -0.000021053 8 1 -0.000056600 0.000054290 0.000423238 9 6 0.000616013 -0.000273432 0.000123645 10 1 -0.000300398 -0.000011271 0.000285229 11 1 0.000106951 0.000070627 0.000070076 12 6 0.000646420 -0.000904261 -0.000875110 13 6 -0.000556898 0.000903716 0.000956440 14 1 0.000299866 0.000220449 -0.000349377 15 1 -0.000001288 -0.000152738 -0.000020180 16 1 0.000062721 0.000086481 -0.000099461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998721 RMS 0.000411923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001380363 RMS 0.000369054 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.29D-04 DEPred=-1.28D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 4.34D-01 DXNew= 6.3078D-01 1.3035D+00 Trust test= 1.01D+00 RLast= 4.34D-01 DXMaxT set to 6.31D-01 ITU= 1 1 0 Eigenvalues --- 0.00133 0.00306 0.00665 0.01731 0.01858 Eigenvalues --- 0.03196 0.03206 0.03209 0.03346 0.04088 Eigenvalues --- 0.04360 0.05426 0.05597 0.09278 0.09372 Eigenvalues --- 0.12801 0.12906 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16061 0.21965 0.21976 Eigenvalues --- 0.22000 0.24870 0.31074 0.31588 0.32128 Eigenvalues --- 0.35225 0.35265 0.35430 0.35433 0.36334 Eigenvalues --- 0.36683 0.36697 0.36802 0.36821 0.40523 Eigenvalues --- 0.63117 0.67667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.52567248D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00960 -0.38406 0.37446 Iteration 1 RMS(Cart)= 0.01237897 RMS(Int)= 0.00007056 Iteration 2 RMS(Cart)= 0.00016409 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05401 0.00004 0.00000 -0.00001 -0.00001 2.05400 R2 2.05001 0.00008 0.00000 0.00019 0.00019 2.05020 R3 2.84903 0.00011 -0.00006 0.00051 0.00045 2.84948 R4 2.93401 -0.00079 -0.00065 -0.00074 -0.00139 2.93261 R5 2.48659 -0.00029 -0.00018 -0.00009 -0.00028 2.48631 R6 2.03741 -0.00097 -0.00070 -0.00115 -0.00185 2.03556 R7 2.02810 0.00004 0.00005 0.00002 0.00006 2.02816 R8 2.03171 -0.00042 -0.00035 -0.00043 -0.00078 2.03094 R9 2.05400 0.00005 0.00000 0.00002 0.00002 2.05402 R10 2.05006 0.00007 0.00000 0.00015 0.00016 2.05022 R11 2.84926 0.00002 -0.00017 0.00049 0.00032 2.84958 R12 2.48448 0.00128 0.00056 0.00076 0.00132 2.48580 R13 2.03407 0.00035 0.00030 0.00035 0.00065 2.03472 R14 2.02848 -0.00011 -0.00008 -0.00012 -0.00020 2.02829 R15 2.03102 -0.00010 -0.00009 -0.00014 -0.00023 2.03079 A1 1.87601 -0.00022 0.00040 -0.00079 -0.00039 1.87562 A2 1.90724 0.00018 0.00069 -0.00116 -0.00048 1.90676 A3 1.88508 0.00065 0.00134 0.00217 0.00351 1.88858 A4 1.91950 0.00043 0.00028 0.00048 0.00077 1.92027 A5 1.91176 0.00022 -0.00045 0.00096 0.00051 1.91227 A6 1.96197 -0.00122 -0.00214 -0.00161 -0.00374 1.95823 A7 2.18022 0.00015 0.00036 0.00005 0.00042 2.18064 A8 2.01250 0.00010 0.00001 0.00058 0.00060 2.01310 A9 2.09045 -0.00025 -0.00039 -0.00063 -0.00101 2.08945 A10 2.12634 0.00006 0.00015 0.00006 0.00021 2.12654 A11 2.12681 -0.00005 -0.00014 0.00003 -0.00011 2.12671 A12 2.03003 -0.00002 -0.00002 -0.00008 -0.00010 2.02993 A13 1.88517 0.00069 0.00138 0.00211 0.00349 1.88865 A14 1.91156 0.00026 -0.00039 0.00098 0.00060 1.91216 A15 1.96270 -0.00138 -0.00232 -0.00203 -0.00434 1.95836 A16 1.87596 -0.00025 0.00043 -0.00083 -0.00040 1.87556 A17 1.90685 0.00024 0.00069 -0.00078 -0.00010 1.90675 A18 1.91929 0.00048 0.00033 0.00060 0.00095 1.92024 A19 2.18091 -0.00005 0.00010 -0.00027 -0.00015 2.18076 A20 2.01307 0.00000 -0.00024 0.00039 0.00016 2.01323 A21 2.08919 0.00005 0.00011 -0.00012 0.00000 2.08920 A22 2.12741 -0.00011 -0.00018 -0.00034 -0.00051 2.12690 A23 2.12652 0.00008 0.00012 0.00018 0.00030 2.12682 A24 2.02925 0.00002 0.00005 0.00017 0.00021 2.02947 D1 2.04617 -0.00002 0.01176 -0.02102 -0.00926 2.03691 D2 -1.09052 -0.00014 0.00878 -0.02171 -0.01294 -1.10346 D3 -0.00926 -0.00011 0.01070 -0.01964 -0.00894 -0.01820 D4 3.13724 -0.00023 0.00772 -0.02034 -0.01262 3.12461 D5 -2.14436 0.00014 0.01253 -0.02010 -0.00757 -2.15193 D6 1.00214 0.00003 0.00955 -0.02080 -0.01125 0.99089 D7 -0.96420 -0.00016 0.00709 0.01372 0.02082 -0.94338 D8 1.07393 0.00007 0.00817 0.01446 0.02263 1.09656 D9 -3.06970 -0.00006 0.00677 0.01454 0.02130 -3.04839 D10 1.07404 0.00006 0.00808 0.01452 0.02261 1.09665 D11 3.11217 0.00029 0.00916 0.01525 0.02442 3.13659 D12 -1.03145 0.00015 0.00775 0.01534 0.02309 -1.00836 D13 -3.06967 -0.00007 0.00669 0.01472 0.02140 -3.04827 D14 -1.03154 0.00016 0.00777 0.01545 0.02321 -1.00833 D15 1.10802 0.00003 0.00636 0.01553 0.02188 1.12990 D16 -3.13898 0.00000 -0.00173 0.00151 -0.00023 -3.13920 D17 0.00586 0.00000 -0.00099 -0.00056 -0.00154 0.00432 D18 -0.00249 0.00013 0.00137 0.00223 0.00360 0.00111 D19 -3.14084 0.00012 0.00212 0.00017 0.00229 -3.13855 D20 -2.14397 0.00015 0.01270 -0.02059 -0.00789 -2.15186 D21 1.00320 0.00001 0.00898 -0.02025 -0.01127 0.99193 D22 2.04624 0.00000 0.01198 -0.02142 -0.00943 2.03681 D23 -1.08978 -0.00013 0.00827 -0.02108 -0.01281 -1.10258 D24 -0.00877 -0.00012 0.01086 -0.02030 -0.00944 -0.01822 D25 3.13839 -0.00025 0.00714 -0.01996 -0.01282 3.12557 D26 -3.13886 0.00001 -0.00251 0.00345 0.00094 -3.13793 D27 0.00571 0.00002 -0.00062 -0.00113 -0.00175 0.00396 D28 -0.00307 0.00014 0.00136 0.00309 0.00445 0.00138 D29 3.14151 0.00015 0.00325 -0.00149 0.00176 -3.13992 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.043146 0.001800 NO RMS Displacement 0.012397 0.001200 NO Predicted change in Energy=-1.867105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729735 -1.070416 -0.262698 2 1 0 1.207748 -1.990346 0.063882 3 1 0 0.725356 -1.073119 -1.347604 4 6 0 1.519495 0.108436 0.247491 5 6 0 2.131689 0.991019 -0.512335 6 1 0 1.565624 0.203330 1.319482 7 1 0 2.683089 1.811846 -0.095102 8 1 0 2.105828 0.930903 -1.585066 9 6 0 -0.730426 -1.069625 0.262886 10 1 0 -1.209389 -1.989201 -0.063331 11 1 0 -0.725925 -1.072031 1.347803 12 6 0 -1.519197 0.109865 -0.247506 13 6 0 -2.130412 0.993086 0.511898 14 1 0 -1.566215 0.204090 -1.319073 15 1 0 -2.682168 1.813792 0.094727 16 1 0 -2.104883 0.933237 1.584576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086932 0.000000 3 H 1.084919 1.751085 0.000000 4 C 1.507882 2.129738 2.138004 0.000000 5 C 2.505455 3.173992 2.633650 1.315701 0.000000 6 H 2.196459 2.552807 3.073878 1.077171 2.072785 7 H 3.485845 4.081491 3.704660 2.091154 1.073259 8 H 2.765424 3.472646 2.445035 2.092487 1.074725 9 C 1.551873 2.154959 2.170943 2.539726 3.610944 10 H 2.155020 2.420482 2.496357 3.455937 4.499568 11 H 2.170866 2.496166 3.061281 2.765159 3.985254 12 C 2.539880 3.456021 2.765445 3.078746 3.765041 13 C 3.610883 4.499433 3.985269 3.764882 4.383441 14 H 2.830491 3.797761 2.623619 3.461919 3.865821 15 H 4.481907 5.440943 4.693165 4.537130 4.921249 16 H 3.932188 4.672619 4.542400 3.950217 4.727464 6 7 8 9 10 6 H 0.000000 7 H 2.416009 0.000000 8 H 3.042628 1.824632 0.000000 9 C 2.829956 4.481419 3.932096 0.000000 10 H 3.797375 5.440620 4.672616 1.086942 0.000000 11 H 2.622698 4.692558 4.542278 1.084929 1.751068 12 C 3.461258 4.536427 3.950187 1.507931 2.129784 13 C 3.864788 4.920224 4.727246 2.505343 3.173832 14 H 4.095167 4.705271 3.752721 2.196244 2.552398 15 H 4.705035 5.368615 5.150350 3.485924 4.081277 16 H 3.751754 5.149558 5.270363 2.765402 3.472485 11 12 13 14 15 11 H 0.000000 12 C 2.138030 0.000000 13 C 2.633634 1.315431 0.000000 14 H 3.073565 1.076729 2.072026 0.000000 15 H 3.704735 2.091170 1.073324 2.415641 0.000000 16 H 2.445135 2.092246 1.074649 3.041874 1.824359 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 -0.760784 1.073228 -0.152929 2 1 0 -1.186195 1.992979 0.240143 3 1 0 -0.915517 1.075783 -1.226754 4 6 0 -1.466641 -0.105923 0.467617 5 6 0 -2.183194 -0.988897 -0.194182 6 1 0 -1.355056 -0.200691 1.534794 7 1 0 -2.667067 -1.809924 0.299441 8 1 0 -2.314919 -0.928917 -1.259116 9 6 0 0.760656 1.073191 0.152896 10 1 0 1.186170 1.992947 -0.240082 11 1 0 0.915266 1.075746 1.226748 12 6 0 1.466642 -0.106000 -0.467546 13 6 0 2.183017 -0.988830 0.194099 14 1 0 1.356091 -0.200351 -1.534421 15 1 0 2.668044 -1.809336 -0.299404 16 1 0 2.315005 -0.928845 1.258924 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7358279 2.1853703 1.7831132 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 218.6780083930 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) = -231.691660023 A.U. after 9 cycles Convg = 0.9278D-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 -0.000339710 -0.000287863 0.000229470 2 1 0.000142541 -0.000026782 -0.000112774 3 1 -0.000063535 0.000062421 0.000014937 4 6 -0.000130025 0.000224975 0.000152830 5 6 0.000058239 -0.000070385 -0.000016008 6 1 -0.000094578 0.000030256 -0.000252740 7 1 0.000020909 0.000013534 -0.000003902 8 1 -0.000050374 0.000055653 0.000109614 9 6 0.000343016 -0.000260513 -0.000215004 10 1 -0.000139765 -0.000013834 0.000105919 11 1 0.000060489 0.000064779 -0.000018687 12 6 0.000241557 -0.000050812 -0.000088764 13 6 -0.000351419 0.000149585 0.000238462 14 1 0.000140364 0.000050299 -0.000079430 15 1 0.000054767 -0.000006725 -0.000022857 16 1 0.000107524 0.000065414 -0.000041066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351419 RMS 0.000149751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000578702 RMS 0.000154689 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 1 2 3 4 DE= -2.72D-05 DEPred=-1.87D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 7.75D-02 DXNew= 1.0608D+00 2.3250D-01 Trust test= 1.46D+00 RLast= 7.75D-02 DXMaxT set to 6.31D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00123 0.00329 0.00665 0.01734 0.01847 Eigenvalues --- 0.03205 0.03208 0.03220 0.03367 0.04110 Eigenvalues --- 0.04427 0.05424 0.05522 0.09155 0.09249 Eigenvalues --- 0.12558 0.12778 0.15972 0.15999 0.16000 Eigenvalues --- 0.16000 0.16031 0.16112 0.20784 0.21973 Eigenvalues --- 0.22000 0.22339 0.28757 0.31578 0.31903 Eigenvalues --- 0.35225 0.35280 0.35430 0.35450 0.36334 Eigenvalues --- 0.36662 0.36685 0.36802 0.36816 0.37283 Eigenvalues --- 0.63095 0.64562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.90965867D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22114 -0.01555 -0.69095 0.48536 Iteration 1 RMS(Cart)= 0.00729941 RMS(Int)= 0.00002842 Iteration 2 RMS(Cart)= 0.00003923 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05400 0.00005 0.00017 -0.00006 0.00011 2.05412 R2 2.05020 -0.00001 0.00008 -0.00009 -0.00001 2.05019 R3 2.84948 0.00009 -0.00003 0.00060 0.00057 2.85005 R4 2.93261 -0.00047 -0.00193 0.00041 -0.00152 2.93109 R5 2.48631 -0.00004 -0.00017 0.00016 -0.00001 2.48631 R6 2.03556 -0.00025 -0.00092 0.00014 -0.00077 2.03479 R7 2.02816 0.00002 0.00003 0.00002 0.00005 2.02821 R8 2.03094 -0.00011 -0.00039 0.00009 -0.00031 2.03063 R9 2.05402 0.00004 0.00018 -0.00010 0.00008 2.05411 R10 2.05022 -0.00002 0.00009 -0.00012 -0.00004 2.05018 R11 2.84958 0.00006 -0.00018 0.00069 0.00052 2.85009 R12 2.48580 0.00033 0.00080 -0.00030 0.00050 2.48630 R13 2.03472 0.00008 0.00034 -0.00014 0.00020 2.03492 R14 2.02829 -0.00002 -0.00012 0.00005 -0.00006 2.02823 R15 2.03079 -0.00004 -0.00004 -0.00012 -0.00016 2.03063 A1 1.87562 -0.00009 0.00035 -0.00052 -0.00018 1.87544 A2 1.90676 0.00015 0.00084 0.00005 0.00088 1.90764 A3 1.88858 0.00031 0.00127 0.00216 0.00343 1.89201 A4 1.92027 0.00014 -0.00001 -0.00077 -0.00077 1.91950 A5 1.91227 0.00008 -0.00039 0.00000 -0.00038 1.91189 A6 1.95823 -0.00057 -0.00195 -0.00086 -0.00280 1.95543 A7 2.18064 0.00014 0.00013 0.00051 0.00064 2.18128 A8 2.01310 -0.00007 0.00032 -0.00064 -0.00031 2.01279 A9 2.08945 -0.00006 -0.00047 0.00013 -0.00033 2.08912 A10 2.12654 0.00001 0.00019 -0.00020 -0.00001 2.12653 A11 2.12671 0.00001 -0.00017 0.00032 0.00015 2.12686 A12 2.02993 -0.00002 -0.00002 -0.00012 -0.00014 2.02979 A13 1.88865 0.00031 0.00136 0.00193 0.00329 1.89194 A14 1.91216 0.00009 -0.00033 0.00006 -0.00027 1.91189 A15 1.95836 -0.00058 -0.00218 -0.00075 -0.00292 1.95544 A16 1.87556 -0.00009 0.00037 -0.00050 -0.00012 1.87544 A17 1.90675 0.00015 0.00083 0.00008 0.00091 1.90766 A18 1.92024 0.00015 0.00006 -0.00077 -0.00070 1.91954 A19 2.18076 0.00010 -0.00023 0.00071 0.00050 2.18125 A20 2.01323 -0.00009 -0.00003 -0.00040 -0.00041 2.01282 A21 2.08920 0.00000 0.00022 -0.00032 -0.00008 2.08911 A22 2.12690 -0.00004 -0.00019 -0.00015 -0.00034 2.12656 A23 2.12682 0.00001 0.00028 -0.00026 0.00002 2.12684 A24 2.02947 0.00003 -0.00010 0.00041 0.00031 2.02978 D1 2.03691 -0.00003 -0.00686 -0.00415 -0.01102 2.02590 D2 -1.10346 -0.00005 -0.00952 -0.00171 -0.01123 -1.11468 D3 -0.01820 -0.00009 -0.00778 -0.00309 -0.01087 -0.02908 D4 3.12461 -0.00011 -0.01044 -0.00065 -0.01108 3.11353 D5 -2.15193 0.00010 -0.00595 -0.00196 -0.00791 -2.15984 D6 0.99089 0.00007 -0.00861 0.00049 -0.00812 0.98276 D7 -0.94338 -0.00007 -0.00280 -0.00125 -0.00405 -0.94743 D8 1.09656 0.00005 -0.00176 -0.00073 -0.00248 1.09408 D9 -3.04839 -0.00010 -0.00337 -0.00218 -0.00555 -3.05395 D10 1.09665 0.00004 -0.00188 -0.00065 -0.00253 1.09412 D11 3.13659 0.00015 -0.00084 -0.00013 -0.00096 3.13563 D12 -1.00836 0.00001 -0.00245 -0.00158 -0.00403 -1.01239 D13 -3.04827 -0.00011 -0.00346 -0.00222 -0.00569 -3.05396 D14 -1.00833 0.00001 -0.00243 -0.00170 -0.00412 -1.01245 D15 1.12990 -0.00014 -0.00403 -0.00315 -0.00719 1.12271 D16 -3.13920 0.00000 -0.00040 0.00098 0.00058 -3.13862 D17 0.00432 0.00005 0.00043 0.00095 0.00138 0.00570 D18 0.00111 0.00002 0.00236 -0.00156 0.00080 0.00191 D19 -3.13855 0.00007 0.00319 -0.00160 0.00160 -3.13695 D20 -2.15186 0.00011 -0.00557 -0.00216 -0.00773 -2.15959 D21 0.99193 0.00005 -0.00911 0.00002 -0.00908 0.98284 D22 2.03681 -0.00001 -0.00644 -0.00416 -0.01059 2.02622 D23 -1.10258 -0.00006 -0.00998 -0.00197 -0.01195 -1.11454 D24 -0.01822 -0.00007 -0.00743 -0.00314 -0.01057 -0.02879 D25 3.12557 -0.00012 -0.01097 -0.00096 -0.01193 3.11364 D26 -3.13793 -0.00006 -0.00130 0.00037 -0.00092 -3.13885 D27 0.00396 0.00008 0.00090 0.00072 0.00163 0.00559 D28 0.00138 -0.00001 0.00239 -0.00190 0.00049 0.00187 D29 -3.13992 0.00013 0.00459 -0.00155 0.00304 -3.13687 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.026673 0.001800 NO RMS Displacement 0.007294 0.001200 NO Predicted change in Energy=-7.089469D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729172 -1.072225 -0.262723 2 1 0 1.211199 -1.990167 0.063746 3 1 0 0.724026 -1.075419 -1.347618 4 6 0 1.514265 0.111017 0.245395 5 6 0 2.131519 0.989435 -0.515155 6 1 0 1.552034 0.212983 1.316653 7 1 0 2.679388 1.813081 -0.098757 8 1 0 2.113061 0.923483 -1.587533 9 6 0 -0.730060 -1.071608 0.263061 10 1 0 -1.212697 -1.989313 -0.063158 11 1 0 -0.724918 -1.074511 1.347953 12 6 0 -1.514312 0.112055 -0.245439 13 6 0 -2.130689 0.991298 0.514868 14 1 0 -1.552100 0.213698 -1.316797 15 1 0 -2.677824 1.815335 0.098263 16 1 0 -2.112116 0.925725 1.587270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086991 0.000000 3 H 1.084912 1.751014 0.000000 4 C 1.508183 2.130686 2.137709 0.000000 5 C 2.506141 3.171774 2.633943 1.315697 0.000000 6 H 2.196199 2.557306 3.073096 1.076762 2.072246 7 H 3.486433 4.080035 3.704933 2.091166 1.073285 8 H 2.766427 3.468347 2.445932 2.092435 1.074563 9 C 1.551066 2.156841 2.169946 2.536909 3.611392 10 H 2.156787 2.427216 2.497186 3.455852 4.501225 11 H 2.169944 2.497231 3.060317 2.763159 3.986261 12 C 2.536936 3.455915 2.763160 3.068094 3.759605 13 C 3.611313 4.501206 3.986172 3.759415 4.384902 14 H 2.822920 3.794568 2.616013 3.442904 3.848825 15 H 4.480618 5.441281 4.692506 4.527688 4.918148 16 H 3.935378 4.676321 4.545530 3.951584 4.736316 6 7 8 9 10 6 H 0.000000 7 H 2.415497 0.000000 8 H 3.042015 1.824436 0.000000 9 C 2.822796 4.480700 3.935532 0.000000 10 H 3.794433 5.441304 4.676405 1.086987 0.000000 11 H 2.615937 4.692595 4.545676 1.084908 1.751007 12 C 3.442789 4.527928 3.951894 1.508205 2.130715 13 C 3.848517 4.918201 4.736465 2.506142 3.171886 14 H 4.070714 4.684778 3.743060 2.196295 2.557355 15 H 4.684411 5.360834 5.156538 3.486457 4.080196 16 H 3.742623 5.156413 5.285026 2.766396 3.468474 11 12 13 14 15 11 H 0.000000 12 C 2.137751 0.000000 13 C 2.633968 1.315695 0.000000 14 H 3.073208 1.076832 2.072299 0.000000 15 H 3.704966 2.091185 1.073291 2.415552 0.000000 16 H 2.445922 2.092427 1.074566 3.042073 1.824438 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 0.760604 1.074840 0.151295 2 1 0 1.189012 1.992639 -0.243244 3 1 0 0.917058 1.077897 1.224862 4 6 0 1.460814 -0.108638 -0.468142 5 6 0 2.184083 -0.987391 0.191959 6 1 0 1.338611 -0.210480 -1.533089 7 1 0 2.663514 -1.811193 -0.301433 8 1 0 2.325534 -0.921569 1.255135 9 6 0 -0.760650 1.074850 -0.151347 10 1 0 -1.188967 1.992699 0.243163 11 1 0 -0.917105 1.077891 -1.224911 12 6 0 -1.460916 -0.108576 0.468176 13 6 0 -2.183982 -0.987485 -0.191937 14 1 0 -1.338798 -0.210343 1.533211 15 1 0 -2.663314 -1.811366 0.301434 16 1 0 -2.325271 -0.921781 -1.255146 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7372400 2.1889882 1.7849984 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 218.7471109188 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) = -231.691666775 A.U. after 13 cycles Convg = 0.2130D-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 -0.000105286 -0.000041458 -0.000018572 2 1 -0.000027894 0.000030365 0.000022765 3 1 -0.000009935 -0.000006208 -0.000025340 4 6 0.000092247 0.000066319 -0.000047615 5 6 -0.000010173 -0.000053701 0.000032273 6 1 -0.000022105 0.000004340 0.000052121 7 1 -0.000014193 0.000005450 0.000005872 8 1 -0.000004694 0.000002580 -0.000019714 9 6 0.000099527 -0.000054344 0.000002923 10 1 0.000019815 0.000029417 -0.000020610 11 1 0.000007756 -0.000001433 0.000027204 12 6 -0.000075052 0.000070620 0.000006377 13 6 0.000011900 -0.000045442 -0.000028351 14 1 0.000023598 -0.000005667 -0.000000821 15 1 0.000011400 -0.000003138 -0.000006233 16 1 0.000003090 0.000002300 0.000017718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105286 RMS 0.000038018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000096603 RMS 0.000021593 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 1 2 3 4 5 DE= -6.75D-06 DEPred=-7.09D-06 R= 9.52D-01 SS= 1.41D+00 RLast= 3.89D-02 DXNew= 1.0608D+00 1.1665D-01 Trust test= 9.52D-01 RLast= 3.89D-02 DXMaxT set to 6.31D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00129 0.00336 0.00665 0.01735 0.01818 Eigenvalues --- 0.03205 0.03208 0.03230 0.03367 0.04126 Eigenvalues --- 0.04661 0.05421 0.05471 0.09195 0.09231 Eigenvalues --- 0.12499 0.12761 0.15937 0.15999 0.16000 Eigenvalues --- 0.16002 0.16032 0.16111 0.20324 0.21975 Eigenvalues --- 0.22003 0.22266 0.28065 0.31577 0.31920 Eigenvalues --- 0.35225 0.35311 0.35431 0.35488 0.36336 Eigenvalues --- 0.36676 0.36695 0.36802 0.36823 0.37337 Eigenvalues --- 0.63191 0.64443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-7.43754602D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92146 0.11273 0.02709 -0.12903 0.06775 Iteration 1 RMS(Cart)= 0.00394896 RMS(Int)= 0.00000662 Iteration 2 RMS(Cart)= 0.00000861 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05412 -0.00003 0.00004 -0.00011 -0.00006 2.05405 R2 2.05019 0.00003 0.00002 0.00006 0.00008 2.05026 R3 2.85005 0.00005 -0.00006 0.00022 0.00017 2.85022 R4 2.93109 -0.00010 -0.00029 -0.00016 -0.00045 2.93064 R5 2.48631 -0.00005 0.00000 -0.00007 -0.00007 2.48624 R6 2.03479 0.00005 -0.00001 0.00013 0.00012 2.03490 R7 2.02821 0.00000 -0.00001 0.00000 -0.00001 2.02821 R8 2.03063 0.00002 0.00001 0.00005 0.00005 2.03068 R9 2.05411 -0.00003 0.00005 -0.00010 -0.00005 2.05405 R10 2.05018 0.00003 0.00002 0.00006 0.00008 2.05026 R11 2.85009 0.00003 -0.00007 0.00019 0.00012 2.85021 R12 2.48630 -0.00005 0.00004 -0.00011 -0.00007 2.48624 R13 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R14 2.02823 -0.00001 -0.00001 -0.00001 -0.00002 2.02821 R15 2.03063 0.00002 0.00003 0.00002 0.00005 2.03068 A1 1.87544 0.00001 0.00005 0.00005 0.00009 1.87554 A2 1.90764 0.00000 0.00006 -0.00020 -0.00014 1.90749 A3 1.89201 -0.00003 -0.00029 -0.00003 -0.00032 1.89169 A4 1.91950 0.00000 -0.00003 0.00014 0.00011 1.91961 A5 1.91189 0.00000 -0.00001 0.00014 0.00014 1.91202 A6 1.95543 0.00001 0.00021 -0.00010 0.00011 1.95554 A7 2.18128 -0.00001 -0.00010 0.00004 -0.00006 2.18122 A8 2.01279 -0.00001 0.00010 -0.00013 -0.00003 2.01275 A9 2.08912 0.00002 0.00000 0.00009 0.00010 2.08922 A10 2.12653 -0.00001 0.00002 -0.00008 -0.00006 2.12647 A11 2.12686 0.00001 -0.00003 0.00007 0.00004 2.12690 A12 2.02979 0.00000 0.00001 0.00001 0.00002 2.02981 A13 1.89194 -0.00002 -0.00026 0.00003 -0.00023 1.89171 A14 1.91189 0.00000 -0.00002 0.00015 0.00014 1.91202 A15 1.95544 0.00001 0.00021 -0.00014 0.00007 1.95551 A16 1.87544 0.00001 0.00005 0.00005 0.00010 1.87554 A17 1.90766 0.00000 0.00004 -0.00017 -0.00014 1.90752 A18 1.91954 0.00000 -0.00003 0.00009 0.00006 1.91960 A19 2.18125 0.00000 -0.00013 0.00008 -0.00004 2.18121 A20 2.01282 -0.00002 0.00007 -0.00014 -0.00007 2.01275 A21 2.08911 0.00002 0.00005 0.00006 0.00011 2.08922 A22 2.12656 -0.00001 0.00002 -0.00010 -0.00008 2.12648 A23 2.12684 0.00001 0.00005 0.00001 0.00006 2.12690 A24 2.02978 0.00001 -0.00007 0.00010 0.00002 2.02980 D1 2.02590 0.00002 -0.00351 0.00020 -0.00331 2.02259 D2 -1.11468 0.00000 -0.00353 -0.00016 -0.00369 -1.11837 D3 -0.02908 0.00000 -0.00358 0.00018 -0.00340 -0.03248 D4 3.11353 -0.00001 -0.00361 -0.00018 -0.00378 3.10975 D5 -2.15984 -0.00001 -0.00370 -0.00004 -0.00373 -2.16358 D6 0.98276 -0.00002 -0.00372 -0.00039 -0.00411 0.97865 D7 -0.94743 -0.00001 -0.00280 -0.00063 -0.00343 -0.95087 D8 1.09408 -0.00001 -0.00290 -0.00047 -0.00337 1.09071 D9 -3.05395 0.00000 -0.00281 -0.00035 -0.00315 -3.05710 D10 1.09412 -0.00001 -0.00292 -0.00051 -0.00343 1.09069 D11 3.13563 -0.00001 -0.00302 -0.00035 -0.00337 3.13226 D12 -1.01239 0.00000 -0.00292 -0.00023 -0.00315 -1.01554 D13 -3.05396 0.00000 -0.00281 -0.00030 -0.00311 -3.05707 D14 -1.01245 0.00000 -0.00291 -0.00014 -0.00305 -1.01550 D15 1.12271 0.00001 -0.00281 -0.00001 -0.00283 1.11988 D16 -3.13862 -0.00002 0.00022 -0.00061 -0.00039 -3.13901 D17 0.00570 0.00000 0.00029 -0.00024 0.00005 0.00575 D18 0.00191 -0.00001 0.00024 -0.00024 0.00000 0.00192 D19 -3.13695 0.00001 0.00032 0.00013 0.00045 -3.13650 D20 -2.15959 -0.00001 -0.00362 -0.00021 -0.00382 -2.16341 D21 0.98284 -0.00002 -0.00368 -0.00027 -0.00394 0.97890 D22 2.02622 0.00001 -0.00345 -0.00004 -0.00349 2.02273 D23 -1.11454 0.00000 -0.00351 -0.00009 -0.00360 -1.11814 D24 -0.02879 0.00000 -0.00351 -0.00005 -0.00356 -0.03235 D25 3.11364 -0.00001 -0.00357 -0.00011 -0.00368 3.10997 D26 -3.13885 -0.00001 0.00019 -0.00024 -0.00005 -3.13890 D27 0.00559 0.00000 0.00035 -0.00023 0.00012 0.00571 D28 0.00187 0.00000 0.00025 -0.00018 0.00007 0.00194 D29 -3.13687 0.00001 0.00041 -0.00017 0.00024 -3.13663 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.011219 0.001800 NO RMS Displacement 0.003947 0.001200 NO Predicted change in Energy=-3.045293D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729150 -1.071746 -0.262466 2 1 0 1.211288 -1.988955 0.065781 3 1 0 0.724501 -1.076680 -1.347397 4 6 0 1.513716 0.112537 0.244304 5 6 0 2.134132 0.987847 -0.517195 6 1 0 1.547835 0.218168 1.315392 7 1 0 2.681107 1.812570 -0.101762 8 1 0 2.118983 0.918398 -1.589432 9 6 0 -0.730028 -1.071117 0.262769 10 1 0 -1.212876 -1.988053 -0.065200 11 1 0 -0.725384 -1.075721 1.347700 12 6 0 -1.513651 0.113639 -0.244341 13 6 0 -2.133240 0.989745 0.516914 14 1 0 -1.547874 0.218862 -1.315469 15 1 0 -2.679658 1.814723 0.101256 16 1 0 -2.118053 0.920649 1.589175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.084953 1.751080 0.000000 4 C 1.508272 2.130634 2.137898 0.000000 5 C 2.506149 3.170623 2.634116 1.315661 0.000000 6 H 2.196305 2.558551 3.073265 1.076825 2.072323 7 H 3.486437 4.079220 3.705089 2.091094 1.073282 8 H 2.766432 3.466460 2.446119 2.092450 1.074591 9 C 1.550829 2.156372 2.169866 2.536881 3.612628 10 H 2.156386 2.427701 2.495608 3.455804 4.501416 11 H 2.169866 2.495598 3.060345 2.764599 3.989107 12 C 2.536853 3.455774 2.764583 3.066550 3.760985 13 C 3.612541 4.501338 3.989041 3.760864 4.390882 14 H 2.821228 3.794113 2.615939 3.437664 3.845224 15 H 4.481514 5.441387 4.695435 4.527945 4.923290 16 H 3.937610 4.676648 4.548943 3.956194 4.745775 6 7 8 9 10 6 H 0.000000 7 H 2.415523 0.000000 8 H 3.042127 1.824470 0.000000 9 C 2.821158 4.481559 3.937725 0.000000 10 H 3.794071 5.441432 4.676754 1.086959 0.000000 11 H 2.615858 4.695460 4.549030 1.084951 1.751082 12 C 3.437498 4.527990 3.956379 1.508268 2.130650 13 C 3.844894 4.923184 4.745859 2.506141 3.170679 14 H 4.062616 4.679452 3.743026 2.196305 2.558490 15 H 4.679190 5.364608 5.166118 3.486434 4.079248 16 H 3.742616 5.165920 5.296793 2.766423 3.466533 11 12 13 14 15 11 H 0.000000 12 C 2.137882 0.000000 13 C 2.634086 1.315660 0.000000 14 H 3.073257 1.076828 2.072328 0.000000 15 H 3.705061 2.091099 1.073282 2.415537 0.000000 16 H 2.446084 2.092450 1.074592 3.042132 1.824465 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 0.760693 1.074458 0.150219 2 1 0 1.188528 1.991518 -0.246563 3 1 0 0.918791 1.079266 1.223580 4 6 0 1.459912 -0.110072 -0.468540 5 6 0 2.187150 -0.985716 0.191260 6 1 0 1.332985 -0.215590 -1.532640 7 1 0 2.665308 -1.810605 -0.301545 8 1 0 2.332990 -0.916388 1.253649 9 6 0 -0.760748 1.074465 -0.150262 10 1 0 -1.188583 1.991552 0.246459 11 1 0 -0.918848 1.079195 -1.223621 12 6 0 -1.459947 -0.110044 0.468555 13 6 0 -2.187041 -0.985815 -0.191231 14 1 0 -1.333202 -0.215380 1.532697 15 1 0 -2.665285 -1.810629 0.301618 16 1 0 -2.332791 -0.916598 -1.253641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7459627 2.1861015 1.7836762 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 218.7353748199 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) = -231.691667016 A.U. after 9 cycles Convg = 0.3161D-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 -0.000008179 -0.000026813 0.000007939 2 1 0.000003196 -0.000003654 -0.000001628 3 1 0.000001397 0.000005562 0.000007239 4 6 0.000002930 0.000029012 -0.000006614 5 6 -0.000011520 0.000005728 -0.000000122 6 1 0.000000093 -0.000009973 0.000000921 7 1 0.000007417 -0.000002162 -0.000000173 8 1 0.000003387 -0.000001934 0.000000793 9 6 0.000013990 -0.000017417 -0.000006749 10 1 -0.000002223 -0.000000969 0.000000502 11 1 -0.000000058 0.000003971 -0.000005790 12 6 -0.000013181 0.000023629 0.000002477 13 6 0.000001127 0.000001420 0.000001504 14 1 0.000003545 -0.000007122 0.000001394 15 1 -0.000002569 0.000000563 -0.000000647 16 1 0.000000647 0.000000160 -0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029012 RMS 0.000008677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018830 RMS 0.000004688 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.40D-07 DEPred=-3.05D-07 R= 7.89D-01 Trust test= 7.89D-01 RLast= 1.60D-02 DXMaxT set to 6.31D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00150 0.00333 0.00665 0.01741 0.01849 Eigenvalues --- 0.03205 0.03213 0.03267 0.03416 0.04128 Eigenvalues --- 0.04854 0.05421 0.05426 0.09218 0.09257 Eigenvalues --- 0.12502 0.12761 0.15817 0.15985 0.15999 Eigenvalues --- 0.16000 0.16024 0.16097 0.20171 0.21983 Eigenvalues --- 0.22014 0.22313 0.27515 0.31556 0.31942 Eigenvalues --- 0.35225 0.35315 0.35430 0.35668 0.36354 Eigenvalues --- 0.36674 0.36707 0.36802 0.36839 0.37353 Eigenvalues --- 0.63224 0.64501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.85604119D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89158 0.12274 -0.02243 0.00797 0.00014 Iteration 1 RMS(Cart)= 0.00032534 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05405 0.00000 0.00001 0.00000 0.00000 2.05406 R2 2.05026 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R3 2.85022 0.00002 -0.00001 0.00006 0.00005 2.85027 R4 2.93064 0.00000 0.00004 -0.00005 -0.00001 2.93063 R5 2.48624 0.00000 0.00001 -0.00001 0.00000 2.48623 R6 2.03490 0.00000 -0.00001 0.00001 0.00000 2.03491 R7 2.02821 0.00000 0.00000 0.00000 0.00001 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R10 2.05026 -0.00001 -0.00001 0.00000 -0.00001 2.05025 R11 2.85021 0.00002 -0.00001 0.00006 0.00005 2.85027 R12 2.48624 0.00000 0.00000 0.00000 0.00000 2.48624 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 -0.00001 0.00000 0.00000 2.03068 A1 1.87554 0.00000 -0.00001 0.00003 0.00002 1.87555 A2 1.90749 0.00000 0.00003 0.00000 0.00004 1.90753 A3 1.89169 0.00000 0.00006 0.00000 0.00005 1.89175 A4 1.91961 0.00000 -0.00003 -0.00002 -0.00005 1.91956 A5 1.91202 0.00000 -0.00002 0.00000 -0.00002 1.91200 A6 1.95554 0.00000 -0.00002 -0.00001 -0.00003 1.95551 A7 2.18122 0.00001 0.00001 0.00001 0.00002 2.18124 A8 2.01275 -0.00001 -0.00001 -0.00005 -0.00006 2.01269 A9 2.08922 0.00001 -0.00001 0.00004 0.00004 2.08925 A10 2.12647 0.00000 0.00001 0.00000 0.00001 2.12648 A11 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 1.89171 0.00000 0.00004 -0.00001 0.00003 1.89174 A14 1.91202 0.00000 -0.00002 0.00000 -0.00002 1.91200 A15 1.95551 0.00000 -0.00002 0.00001 0.00000 1.95551 A16 1.87554 0.00000 -0.00001 0.00003 0.00002 1.87556 A17 1.90752 0.00000 0.00003 -0.00002 0.00001 1.90753 A18 1.91960 0.00000 -0.00002 -0.00001 -0.00003 1.91957 A19 2.18121 0.00001 0.00001 0.00002 0.00003 2.18124 A20 2.01275 -0.00001 0.00000 -0.00006 -0.00006 2.01269 A21 2.08922 0.00000 -0.00001 0.00005 0.00003 2.08925 A22 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A23 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A24 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 D1 2.02259 0.00000 0.00029 -0.00001 0.00029 2.02287 D2 -1.11837 0.00000 0.00036 0.00008 0.00043 -1.11794 D3 -0.03248 0.00000 0.00030 -0.00003 0.00027 -0.03221 D4 3.10975 0.00000 0.00037 0.00005 0.00042 3.11017 D5 -2.16358 0.00000 0.00037 -0.00001 0.00036 -2.16322 D6 0.97865 0.00001 0.00043 0.00007 0.00051 0.97916 D7 -0.95087 0.00000 0.00016 0.00001 0.00016 -0.95070 D8 1.09071 0.00000 0.00016 0.00003 0.00019 1.09090 D9 -3.05710 0.00000 0.00010 0.00003 0.00013 -3.05696 D10 1.09069 0.00000 0.00016 0.00004 0.00020 1.09089 D11 3.13226 0.00000 0.00017 0.00006 0.00023 3.13249 D12 -1.01554 0.00000 0.00011 0.00006 0.00017 -1.01537 D13 -3.05707 0.00000 0.00009 0.00001 0.00010 -3.05697 D14 -1.01550 0.00000 0.00010 0.00003 0.00013 -1.01537 D15 1.11988 -0.00001 0.00004 0.00003 0.00007 1.11995 D16 -3.13901 0.00001 0.00005 0.00018 0.00023 -3.13879 D17 0.00575 0.00000 0.00003 -0.00005 -0.00003 0.00572 D18 0.00192 0.00000 -0.00002 0.00009 0.00007 0.00199 D19 -3.13650 -0.00001 -0.00004 -0.00014 -0.00018 -3.13669 D20 -2.16341 0.00000 0.00038 -0.00004 0.00035 -2.16307 D21 0.97890 0.00000 0.00040 -0.00005 0.00035 0.97925 D22 2.02273 0.00000 0.00032 -0.00001 0.00030 2.02303 D23 -1.11814 0.00000 0.00034 -0.00003 0.00030 -1.11783 D24 -0.03235 0.00000 0.00033 -0.00003 0.00030 -0.03205 D25 3.10997 0.00000 0.00034 -0.00005 0.00030 3.11026 D26 -3.13890 0.00000 -0.00002 0.00005 0.00003 -3.13887 D27 0.00571 0.00000 0.00002 -0.00003 0.00000 0.00571 D28 0.00194 0.00000 -0.00004 0.00007 0.00003 0.00197 D29 -3.13663 0.00000 0.00000 -0.00001 0.00000 -3.13664 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001035 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-7.643196D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.085 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5508 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3157 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.085 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3157 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4602 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2913 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.386 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9858 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.5508 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.0442 -DE/DX = 0.0 ! ! A7 A(1,4,5) 124.9745 -DE/DX = 0.0 ! ! A8 A(1,4,6) 115.3222 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7032 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.8376 -DE/DX = 0.0 ! ! A11 A(4,5,8) 121.8625 -DE/DX = 0.0 ! ! A12 A(7,5,8) 116.2996 -DE/DX = 0.0 ! ! A13 A(1,9,10) 108.3871 -DE/DX = 0.0 ! ! A14 A(1,9,11) 109.5509 -DE/DX = 0.0 ! ! A15 A(1,9,12) 112.0425 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4605 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2927 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9848 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.9742 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.3222 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7035 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8382 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8625 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2991 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 115.8857 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -64.0778 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -1.8611 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.1754 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -123.9638 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 56.0726 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -54.4807 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 62.4928 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -175.1588 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 62.4919 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 179.4655 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -58.1861 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -175.1574 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -58.1838 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 64.1646 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -179.8523 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 0.3294 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) 0.1098 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -179.7085 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) -123.9544 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) 56.087 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 115.8939 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -64.0646 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -1.8534 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 178.188 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.8456 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 0.3272 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1113 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.7159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729150 -1.071746 -0.262466 2 1 0 1.211288 -1.988955 0.065781 3 1 0 0.724501 -1.076680 -1.347397 4 6 0 1.513716 0.112537 0.244304 5 6 0 2.134132 0.987847 -0.517195 6 1 0 1.547835 0.218168 1.315392 7 1 0 2.681107 1.812570 -0.101762 8 1 0 2.118983 0.918398 -1.589432 9 6 0 -0.730028 -1.071117 0.262769 10 1 0 -1.212876 -1.988053 -0.065200 11 1 0 -0.725384 -1.075721 1.347700 12 6 0 -1.513651 0.113639 -0.244341 13 6 0 -2.133240 0.989745 0.516914 14 1 0 -1.547874 0.218862 -1.315469 15 1 0 -2.679658 1.814723 0.101256 16 1 0 -2.118053 0.920649 1.589175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.084953 1.751080 0.000000 4 C 1.508272 2.130634 2.137898 0.000000 5 C 2.506149 3.170623 2.634116 1.315661 0.000000 6 H 2.196305 2.558551 3.073265 1.076825 2.072323 7 H 3.486437 4.079220 3.705089 2.091094 1.073282 8 H 2.766432 3.466460 2.446119 2.092450 1.074591 9 C 1.550829 2.156372 2.169866 2.536881 3.612628 10 H 2.156386 2.427701 2.495608 3.455804 4.501416 11 H 2.169866 2.495598 3.060345 2.764599 3.989107 12 C 2.536853 3.455774 2.764583 3.066550 3.760985 13 C 3.612541 4.501338 3.989041 3.760864 4.390882 14 H 2.821228 3.794113 2.615939 3.437664 3.845224 15 H 4.481514 5.441387 4.695435 4.527945 4.923290 16 H 3.937610 4.676648 4.548943 3.956194 4.745775 6 7 8 9 10 6 H 0.000000 7 H 2.415523 0.000000 8 H 3.042127 1.824470 0.000000 9 C 2.821158 4.481559 3.937725 0.000000 10 H 3.794071 5.441432 4.676754 1.086959 0.000000 11 H 2.615858 4.695460 4.549030 1.084951 1.751082 12 C 3.437498 4.527990 3.956379 1.508268 2.130650 13 C 3.844894 4.923184 4.745859 2.506141 3.170679 14 H 4.062616 4.679452 3.743026 2.196305 2.558490 15 H 4.679190 5.364608 5.166118 3.486434 4.079248 16 H 3.742616 5.165920 5.296793 2.766423 3.466533 11 12 13 14 15 11 H 0.000000 12 C 2.137882 0.000000 13 C 2.634086 1.315660 0.000000 14 H 3.073257 1.076828 2.072328 0.000000 15 H 3.705061 2.091099 1.073282 2.415537 0.000000 16 H 2.446084 2.092450 1.074592 3.042132 1.824465 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 0.760693 1.074458 0.150219 2 1 0 1.188528 1.991518 -0.246563 3 1 0 0.918791 1.079266 1.223580 4 6 0 1.459912 -0.110072 -0.468540 5 6 0 2.187150 -0.985716 0.191260 6 1 0 1.332985 -0.215590 -1.532640 7 1 0 2.665308 -1.810605 -0.301545 8 1 0 2.332990 -0.916388 1.253649 9 6 0 -0.760748 1.074465 -0.150262 10 1 0 -1.188583 1.991552 0.246459 11 1 0 -0.918848 1.079195 -1.223621 12 6 0 -1.459947 -0.110044 0.468555 13 6 0 -2.187041 -0.985815 -0.191231 14 1 0 -1.333202 -0.215380 1.532697 15 1 0 -2.665285 -1.810629 0.301618 16 1 0 -2.332791 -0.916598 -1.253641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7459627 2.1861015 1.7836762 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75498 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59900 -0.55351 -0.52383 -0.49998 -0.47376 Alpha occ. eigenvalues -- -0.46623 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19002 0.19677 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32441 0.33118 0.35707 0.36485 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38906 0.44020 0.50065 0.52805 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84680 0.90496 0.93240 Alpha virt. eigenvalues -- 0.94759 0.94785 1.01700 1.02382 1.05185 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12181 1.12277 1.14999 Alpha virt. eigenvalues -- 1.19763 1.23008 1.27925 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40326 1.40430 1.44115 Alpha virt. eigenvalues -- 1.46234 1.48702 1.62136 1.62820 1.65840 Alpha virt. eigenvalues -- 1.72975 1.76957 1.97847 2.18682 2.25553 Alpha virt. eigenvalues -- 2.49059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458646 0.387698 0.391225 0.267059 -0.078353 -0.041257 2 H 0.387698 0.503822 -0.023224 -0.048825 0.000531 -0.000152 3 H 0.391225 -0.023224 0.500999 -0.050525 0.001954 0.002267 4 C 0.267059 -0.048825 -0.050525 5.266754 0.549009 0.398154 5 C -0.078353 0.000531 0.001954 0.549009 5.187672 -0.040206 6 H -0.041257 -0.000152 0.002267 0.398154 -0.040206 0.461007 7 H 0.002631 -0.000064 0.000056 -0.051147 0.396375 -0.002165 8 H -0.001963 0.000080 0.002358 -0.055069 0.399979 0.002328 9 C 0.248436 -0.045030 -0.041194 -0.090289 0.000848 -0.000406 10 H -0.045028 -0.001409 -0.001295 0.003923 -0.000049 -0.000024 11 H -0.041195 -0.001295 0.002908 -0.001256 0.000080 0.001946 12 C -0.090300 0.003923 -0.001257 0.001767 0.000695 0.000186 13 C 0.000848 -0.000049 0.000080 0.000695 -0.000064 0.000060 14 H -0.000406 -0.000024 0.001945 0.000186 0.000060 0.000019 15 H -0.000071 0.000001 0.000001 0.000006 0.000004 0.000001 16 H 0.000001 0.000000 0.000004 0.000027 0.000000 0.000028 7 8 9 10 11 12 1 C 0.002631 -0.001963 0.248436 -0.045028 -0.041195 -0.090300 2 H -0.000064 0.000080 -0.045030 -0.001409 -0.001295 0.003923 3 H 0.000056 0.002358 -0.041194 -0.001295 0.002908 -0.001257 4 C -0.051147 -0.055069 -0.090289 0.003923 -0.001256 0.001767 5 C 0.396375 0.399979 0.000848 -0.000049 0.000080 0.000695 6 H -0.002165 0.002328 -0.000406 -0.000024 0.001946 0.000186 7 H 0.467186 -0.021817 -0.000071 0.000001 0.000001 0.000006 8 H -0.021817 0.472004 0.000001 0.000000 0.000004 0.000027 9 C -0.000071 0.000001 5.458639 0.387702 0.391226 0.267058 10 H 0.000001 0.000000 0.387702 0.503814 -0.023224 -0.048821 11 H 0.000001 0.000004 0.391226 -0.023224 0.501000 -0.050528 12 C 0.000006 0.000027 0.267058 -0.048821 -0.050528 5.266767 13 C 0.000004 0.000000 -0.078355 0.000532 0.001954 0.549007 14 H 0.000001 0.000028 -0.041257 -0.000153 0.002267 0.398154 15 H 0.000000 0.000000 0.002631 -0.000064 0.000056 -0.051146 16 H 0.000000 0.000000 -0.001964 0.000080 0.002358 -0.055069 13 14 15 16 1 C 0.000848 -0.000406 -0.000071 0.000001 2 H -0.000049 -0.000024 0.000001 0.000000 3 H 0.000080 0.001945 0.000001 0.000004 4 C 0.000695 0.000186 0.000006 0.000027 5 C -0.000064 0.000060 0.000004 0.000000 6 H 0.000060 0.000019 0.000001 0.000028 7 H 0.000004 0.000001 0.000000 0.000000 8 H 0.000000 0.000028 0.000000 0.000000 9 C -0.078355 -0.041257 0.002631 -0.001964 10 H 0.000532 -0.000153 -0.000064 0.000080 11 H 0.001954 0.002267 0.000056 0.002358 12 C 0.549007 0.398154 -0.051146 -0.055069 13 C 5.187670 -0.040205 0.396374 0.399979 14 H -0.040205 0.461007 -0.002165 0.002328 15 H 0.396374 -0.002165 0.467186 -0.021818 16 H 0.399979 0.002328 -0.021818 0.472006 Mulliken atomic charges: 1 1 C -0.457970 2 H 0.224017 3 H 0.213698 4 C -0.190468 5 C -0.418535 6 H 0.218215 7 H 0.209004 8 H 0.202041 9 C -0.457976 10 H 0.224016 11 H 0.213698 12 C -0.190469 13 C -0.418532 14 H 0.218216 15 H 0.209004 16 H 0.202040 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020255 4 C 0.027747 5 C -0.007489 9 C -0.020261 12 C 0.027746 13 C -0.007487 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7342 YY= -38.3913 ZZ= -36.3685 XY= -0.0001 XZ= 0.6215 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9029 YY= 0.4400 ZZ= 2.4629 XY= -0.0001 XZ= 0.6215 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= 1.2396 ZZZ= 0.0003 XYY= -0.0003 XXY= -8.2191 XXZ= 0.0017 XZZ= -0.0006 YZZ= -0.8671 YYZ= -0.0003 XYZ= 0.3122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.3169 YYYY= -250.2450 ZZZZ= -92.9440 XXXY= 0.0001 XXXZ= 8.4792 YYYX= -0.0009 YYYZ= 0.0004 ZZZX= 3.2555 ZZZY= 0.0012 XXYY= -136.6854 XXZZ= -121.0508 YYZZ= -59.6602 XXYZ= -0.0001 YYXZ= -3.8752 ZZXY= 0.0002 N-N= 2.187353748199D+02 E-N=-9.757217740712D+02 KE= 2.312793703160D+02 1|1|UNPC-CHWS-LAP18|FOpt|RHF|3-21G|C6H10|JC808|22-Mar-2011|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,0.7291500693,-1.0 717457969,-0.2624655685|H,1.2112883198,-1.9889553718,0.0657814468|H,0. 7245006151,-1.0766804777,-1.3473969322|C,1.5137161459,0.1125368448,0.2 443036832|C,2.1341319716,0.9878468338,-0.5171945206|H,1.5478353595,0.2 181677587,1.3153921507|H,2.681106876,1.8125702514,-0.1017620428|H,2.11 8982503,0.9183982253,-1.5894320036|C,-0.7300275536,-1.0711168898,0.262 7688871|H,-1.2128763063,-1.9880533986,-0.0652002974|H,-0.7253835476,-1 .0757206331,1.3477001298|C,-1.5136514126,0.1136392384,-0.2443409719|C, -2.1332399946,0.9897446114,0.5169142464|H,-1.5478739956,0.2188624651,- 1.3154692193|H,-2.6796580914,1.8147233742,0.1012557409|H,-2.1180528387 ,0.9206486348,1.5891747312||Version=IA32W-G09RevB.01|State=1-A|HF=-231 .691667|RMSD=3.161e-009|RMSF=8.677e-006|Dipole=-0.0001259,-0.1496611,0 .0000194|Quadrupole=-2.2055071,0.3271275,1.8783796,0.0011305,0.150165, 0.0003765|PG=C01 [X(C6H10)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 1 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 14:00:10 2011.