Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Documents/CompLab/DA/Cope/Gau-5009.inp" -scrdir="/Users/tam10/Documents/CompLab/DA/Cope/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 5027. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 9-Nov-2015 ****************************************** %chk=gauche5.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=3,69=1/1; 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 1.44211 1.38126 -0.1604 H 0.48018 1.60886 -0.57203 H 2.1181 2.2075 -0.04579 C 1.78687 0.16644 0.20947 H 2.76455 0.00985 0.63361 C 0.9575 -1.09374 0.09356 H 1.51149 -1.80331 -0.51655 H 0.87212 -1.54614 1.07938 C -0.45569 -0.93072 -0.50474 H -1.01203 -1.85607 -0.40817 H -0.97503 -0.18145 0.08861 C -0.44672 -0.4685 -1.9442 H 0.2569 0.31427 -2.17175 C -1.24133 -0.9236 -2.88983 H -1.95843 -1.70254 -2.70341 H -1.2092 -0.53648 -3.89028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0708 estimate D2E/DX2 ! ! R2 R(1,3) 1.0737 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0772 estimate D2E/DX2 ! ! R5 R(4,6) 1.5131 estimate D2E/DX2 ! ! R6 R(6,7) 1.0875 estimate D2E/DX2 ! ! R7 R(6,8) 1.088 estimate D2E/DX2 ! ! R8 R(6,9) 1.5433 estimate D2E/DX2 ! ! R9 R(9,10) 1.084 estimate D2E/DX2 ! ! R10 R(9,11) 1.0877 estimate D2E/DX2 ! ! R11 R(9,12) 1.5119 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0732 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3004 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.6607 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.0307 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.8622 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1412 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.9912 estimate D2E/DX2 ! ! A7 A(4,6,7) 107.8897 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.6578 estimate D2E/DX2 ! ! A9 A(4,6,9) 116.3374 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.0808 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.5364 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.8648 estimate D2E/DX2 ! ! A13 A(6,9,10) 110.1973 estimate D2E/DX2 ! ! A14 A(6,9,11) 107.367 estimate D2E/DX2 ! ! A15 A(6,9,12) 113.3272 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.1199 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.4158 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.1561 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.2962 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.0782 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6005 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.9104 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.7957 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2939 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -178.8589 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 2.0418 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0629 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.0364 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 121.1747 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -124.23 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -1.0031 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -57.9619 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 56.6333 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 179.8603 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -171.698 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -55.3582 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 64.01 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 66.4647 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -177.1956 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -57.8273 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -48.5786 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 67.7612 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -172.8706 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -42.8321 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 139.0058 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -167.0053 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 14.8327 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 76.0827 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -102.0793 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.7992 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 178.1628 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.888 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.074 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 1.442109 1.381263 -0.160404 2 1 0 0.480179 1.608859 -0.572025 3 1 0 2.118096 2.207496 -0.045791 4 6 0 1.786865 0.166442 0.209465 5 1 0 2.764547 0.009845 0.633608 6 6 0 0.957502 -1.093739 0.093560 7 1 0 1.511489 -1.803314 -0.516550 8 1 0 0.872124 -1.546143 1.079380 9 6 0 -0.455689 -0.930715 -0.504742 10 1 0 -1.012033 -1.856068 -0.408175 11 1 0 -0.975027 -0.181447 0.088613 12 6 0 -0.446720 -0.468503 -1.944198 13 1 0 0.256900 0.314266 -2.171745 14 6 0 -1.241331 -0.923601 -2.889827 15 1 0 -1.958427 -1.702543 -2.703408 16 1 0 -1.209203 -0.536476 -3.890284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070767 0.000000 3 H 1.073665 1.821554 0.000000 4 C 1.315846 2.097313 2.083452 0.000000 5 H 2.063997 3.037883 2.389383 1.077164 0.000000 6 C 2.534754 2.823982 3.502078 1.513054 2.185168 7 H 3.205181 3.565053 4.083648 2.117279 2.486074 8 H 3.229807 3.582568 4.111966 2.127546 2.490196 9 C 3.010888 2.707363 4.084529 2.596708 3.542656 10 H 4.069953 3.776144 5.142138 3.507970 4.339297 11 H 2.889052 2.399847 3.910566 2.786338 3.783917 12 C 3.189237 2.656583 4.164517 3.167068 4.145616 13 H 2.566846 2.070007 3.401184 2.834221 3.775046 14 C 4.467997 3.840463 5.401672 4.468084 5.415992 15 H 5.247892 4.631951 6.242545 5.099524 6.031122 16 H 4.961772 4.297361 5.777580 5.126252 6.046053 6 7 8 9 10 6 C 0.000000 7 H 1.087489 0.000000 8 H 1.088026 1.738366 0.000000 9 C 1.543260 2.152059 2.156683 0.000000 10 H 2.170703 2.526399 2.420520 1.084031 0.000000 11 H 2.137047 3.029759 2.501196 1.087743 1.747147 12 C 2.552492 2.766673 3.470256 1.511871 2.145759 13 H 2.757704 2.966110 3.795976 2.199241 3.070948 14 C 3.710042 3.739566 4.539697 2.511158 2.660953 15 H 4.086112 4.102782 4.727152 2.772737 2.487434 16 H 4.569044 4.515432 5.481688 3.490716 3.728979 11 12 13 14 15 11 H 0.000000 12 C 2.119866 0.000000 13 H 2.621564 1.076841 0.000000 14 C 3.081041 1.316334 2.071871 0.000000 15 H 3.328091 2.093922 3.042672 1.075048 0.000000 16 H 4.001563 2.091232 2.413834 1.073225 1.824753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795190 -1.160669 0.237611 2 1 0 -0.954268 -1.507029 0.802787 3 1 0 -2.611109 -1.849878 0.127960 4 6 0 -1.852152 0.046334 -0.283301 5 1 0 -2.736273 0.337510 -0.825361 6 6 0 -0.782549 1.115242 -0.231176 7 1 0 -0.516579 1.371842 -1.253941 8 1 0 -1.211260 2.015733 0.203707 9 6 0 0.507533 0.756088 0.535863 10 1 0 1.139013 1.631416 0.636648 11 1 0 0.215389 0.454757 1.539375 12 6 0 1.279956 -0.382031 -0.091671 13 1 0 0.683043 -1.212381 -0.429011 14 6 0 2.589782 -0.431193 -0.212813 15 1 0 3.221281 0.375514 0.113010 16 1 0 3.086484 -1.280120 -0.642256 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9492094 2.0870664 1.7465673 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1064590363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723244. 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. SCF Done: E(RHF) = -231.686627831 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0017 ********************************************************************** 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 -- -11.17627 -11.17086 -11.16808 -11.16761 -11.15721 Alpha occ. eigenvalues -- -11.15397 -1.10138 -1.04750 -0.97749 -0.87852 Alpha occ. eigenvalues -- -0.76057 -0.74243 -0.66330 -0.62599 -0.60787 Alpha occ. eigenvalues -- -0.59720 -0.55363 -0.52969 -0.50209 -0.47445 Alpha occ. eigenvalues -- -0.46338 -0.36292 -0.35766 Alpha virt. eigenvalues -- 0.18813 0.19160 0.27429 0.30124 0.31603 Alpha virt. eigenvalues -- 0.31847 0.33571 0.35238 0.36772 0.37942 Alpha virt. eigenvalues -- 0.38435 0.41644 0.42364 0.50585 0.52663 Alpha virt. eigenvalues -- 0.59119 0.62523 0.84221 0.92254 0.92570 Alpha virt. eigenvalues -- 0.97330 0.99154 1.01570 1.04026 1.05986 Alpha virt. eigenvalues -- 1.07662 1.10514 1.11904 1.12678 1.14567 Alpha virt. eigenvalues -- 1.17363 1.21006 1.29891 1.33488 1.34338 Alpha virt. eigenvalues -- 1.37380 1.37821 1.39806 1.41967 1.43753 Alpha virt. eigenvalues -- 1.45463 1.49851 1.59579 1.64510 1.67642 Alpha virt. eigenvalues -- 1.73892 1.75935 2.00357 2.06349 2.26398 Alpha virt. eigenvalues -- 2.57835 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221410 0.400333 0.398085 0.541142 -0.044530 -0.069695 2 H 0.400333 0.463295 -0.021406 -0.051951 0.002231 -0.002210 3 H 0.398085 -0.021406 0.462034 -0.051189 -0.002737 0.002509 4 C 0.541142 -0.051951 -0.051189 5.253289 0.404105 0.268460 5 H -0.044530 0.002231 -0.002737 0.404105 0.459294 -0.041231 6 C -0.069695 -0.002210 0.002509 0.268460 -0.041231 5.443878 7 H 0.000984 0.000097 -0.000052 -0.050689 -0.000676 0.379358 8 H 0.001037 -0.000027 -0.000055 -0.048259 -0.000702 0.387277 9 C -0.002680 -0.000377 -0.000006 -0.071119 0.002194 0.255362 10 H -0.000059 0.000031 0.000000 0.002875 -0.000027 -0.036367 11 H 0.001523 0.000746 -0.000024 -0.001296 0.000001 -0.052230 12 C -0.005562 -0.001899 0.000061 0.001979 -0.000077 -0.083565 13 H -0.000037 -0.001345 0.000163 0.002072 -0.000007 -0.001976 14 C 0.000185 0.000171 0.000000 0.000086 0.000000 0.001322 15 H -0.000003 -0.000002 0.000000 0.000000 0.000000 0.000007 16 H 0.000000 -0.000003 0.000000 0.000002 0.000000 -0.000066 7 8 9 10 11 12 1 C 0.000984 0.001037 -0.002680 -0.000059 0.001523 -0.005562 2 H 0.000097 -0.000027 -0.000377 0.000031 0.000746 -0.001899 3 H -0.000052 -0.000055 -0.000006 0.000000 -0.000024 0.000061 4 C -0.050689 -0.048259 -0.071119 0.002875 -0.001296 0.001979 5 H -0.000676 -0.000702 0.002194 -0.000027 0.000001 -0.000077 6 C 0.379358 0.387277 0.255362 -0.036367 -0.052230 -0.083565 7 H 0.510940 -0.027627 -0.043090 -0.000735 0.003709 -0.000998 8 H -0.027627 0.503712 -0.039042 -0.002456 -0.001595 0.003726 9 C -0.043090 -0.039042 5.438314 0.396640 0.383486 0.263449 10 H -0.000735 -0.002456 0.396640 0.482819 -0.022825 -0.047836 11 H 0.003709 -0.001595 0.383486 -0.022825 0.513343 -0.053323 12 C -0.000998 0.003726 0.263449 -0.047836 -0.053323 5.302887 13 H -0.000013 0.000042 -0.038406 0.001896 0.000243 0.397458 14 C 0.000251 -0.000025 -0.076840 0.001387 -0.001001 0.545887 15 H 0.000018 -0.000001 -0.001406 0.002103 0.000144 -0.055548 16 H -0.000005 0.000000 0.002556 0.000047 -0.000069 -0.051907 13 14 15 16 1 C -0.000037 0.000185 -0.000003 0.000000 2 H -0.001345 0.000171 -0.000002 -0.000003 3 H 0.000163 0.000000 0.000000 0.000000 4 C 0.002072 0.000086 0.000000 0.000002 5 H -0.000007 0.000000 0.000000 0.000000 6 C -0.001976 0.001322 0.000007 -0.000066 7 H -0.000013 0.000251 0.000018 -0.000005 8 H 0.000042 -0.000025 -0.000001 0.000000 9 C -0.038406 -0.076840 -0.001406 0.002556 10 H 0.001896 0.001387 0.002103 0.000047 11 H 0.000243 -0.001001 0.000144 -0.000069 12 C 0.397458 0.545887 -0.055548 -0.051907 13 H 0.439980 -0.039030 0.002199 -0.001874 14 C -0.039030 5.194065 0.399832 0.397444 15 H 0.002199 0.399832 0.473447 -0.021875 16 H -0.001874 0.397444 -0.021875 0.466798 Mulliken charges: 1 1 C -0.442133 2 H 0.212316 3 H 0.212617 4 C -0.199507 5 H 0.222162 6 C -0.450831 7 H 0.228528 8 H 0.223995 9 C -0.469034 10 H 0.222506 11 H 0.229171 12 C -0.214731 13 H 0.238636 14 C -0.423734 15 H 0.201086 16 H 0.208951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017199 4 C 0.022655 6 C 0.001692 9 C -0.017357 12 C 0.023905 14 C -0.013696 Electronic spatial extent (au): = 737.2493 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2971 Y= 0.3819 Z= -0.0139 Tot= 0.4840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0537 YY= -37.1402 ZZ= -41.0499 XY= 0.2449 XZ= 1.0945 YZ= 0.1675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6942 YY= 1.6077 ZZ= -2.3020 XY= 0.2449 XZ= 1.0945 YZ= 0.1675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2991 YYY= -0.3895 ZZZ= 0.6699 XYY= -1.0236 XXY= -0.3274 XXZ= -4.9454 XZZ= -1.1806 YZZ= 1.2505 YYZ= 0.3788 XYZ= 3.4750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -674.2174 YYYY= -219.9096 ZZZZ= -86.0707 XXXY= 5.3056 XXXZ= 10.3346 YYYX= 3.0256 YYYZ= 1.7939 ZZZX= 2.9640 ZZZY= -1.4398 XXYY= -143.7317 XXZZ= -142.8433 YYZZ= -52.5178 XXYZ= 5.8387 YYXZ= -3.7049 ZZXY= -2.0711 N-N= 2.201064590363D+02 E-N=-9.783934971056D+02 KE= 2.312874604301D+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 0.000772004 0.002511221 0.004424586 2 1 0.000451852 0.001815606 0.000768960 3 1 -0.000538966 0.000191016 0.000354909 4 6 -0.000259417 -0.000793679 -0.000586512 5 1 0.000000204 -0.000018928 -0.000848712 6 6 0.000859018 -0.006540635 -0.002750829 7 1 0.000471158 -0.000481329 0.000141912 8 1 -0.000115999 0.001264595 -0.000095998 9 6 -0.000952612 0.009539889 0.002979179 10 1 0.001553060 -0.000522276 -0.000695816 11 1 -0.001631983 -0.000844742 0.000696728 12 6 0.001467682 0.000343271 -0.003247097 13 1 -0.002271976 -0.004429614 -0.002039928 14 6 0.000040351 -0.001952320 0.001244769 15 1 -0.000078951 -0.000058649 -0.000261327 16 1 0.000234575 -0.000023426 -0.000084824 ------------------------------------------------------------------- Cartesian Forces: Max 0.009539889 RMS 0.002240972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008384456 RMS 0.002954475 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00593 0.00609 0.01690 0.01694 Eigenvalues --- 0.03195 0.03195 0.03202 0.03203 0.03640 Eigenvalues --- 0.03941 0.05272 0.05403 0.09421 0.09935 Eigenvalues --- 0.12908 0.13217 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21980 0.22000 Eigenvalues --- 0.22000 0.22001 0.28232 0.31046 0.31163 Eigenvalues --- 0.35042 0.35075 0.35104 0.35512 0.36339 Eigenvalues --- 0.36379 0.36599 0.36771 0.36825 0.37133 Eigenvalues --- 0.62854 0.62978 RFO step: Lambda=-1.07268485D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.24478242 RMS(Int)= 0.01691929 Iteration 2 RMS(Cart)= 0.03685517 RMS(Int)= 0.00067718 Iteration 3 RMS(Cart)= 0.00079148 RMS(Int)= 0.00061462 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00061462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02346 -0.00032 0.00000 -0.00083 -0.00083 2.02263 R2 2.02893 -0.00015 0.00000 -0.00041 -0.00041 2.02852 R3 2.48659 0.00243 0.00000 0.00380 0.00380 2.49038 R4 2.03554 -0.00033 0.00000 -0.00089 -0.00089 2.03466 R5 2.85926 0.00363 0.00000 0.01132 0.01132 2.87057 R6 2.05506 0.00047 0.00000 0.00131 0.00131 2.05637 R7 2.05607 -0.00060 0.00000 -0.00167 -0.00167 2.05440 R8 2.91634 0.00226 0.00000 0.00773 0.00773 2.92407 R9 2.04852 -0.00041 0.00000 -0.00113 -0.00113 2.04739 R10 2.05554 0.00058 0.00000 0.00160 0.00160 2.05713 R11 2.85702 0.00230 0.00000 0.00715 0.00715 2.86417 R12 2.03493 -0.00427 0.00000 -0.01141 -0.01141 2.02352 R13 2.48751 -0.00006 0.00000 -0.00009 -0.00009 2.48742 R14 2.03155 0.00005 0.00000 0.00013 0.00013 2.03168 R15 2.02810 0.00008 0.00000 0.00020 0.00020 2.02831 A1 2.02983 -0.00145 0.00000 -0.00861 -0.00872 2.02111 A2 2.14083 0.00218 0.00000 0.01267 0.01257 2.15340 A3 2.11238 -0.00075 0.00000 -0.00449 -0.00459 2.10779 A4 2.07454 -0.00422 0.00000 -0.01799 -0.01873 2.05581 A5 2.21903 0.00838 0.00000 0.03653 0.03579 2.25482 A6 1.98952 -0.00414 0.00000 -0.01761 -0.01835 1.97117 A7 1.88303 0.00051 0.00000 0.02648 0.02591 1.90894 A8 1.89644 -0.00619 0.00000 -0.04982 -0.04940 1.84704 A9 2.03047 0.00836 0.00000 0.03816 0.03778 2.06825 A10 1.85146 0.00116 0.00000 -0.00234 -0.00212 1.84934 A11 1.89432 -0.00377 0.00000 -0.00599 -0.00706 1.88726 A12 1.90005 -0.00058 0.00000 -0.00926 -0.00889 1.89116 A13 1.92331 -0.00276 0.00000 -0.04444 -0.04520 1.87810 A14 1.87391 0.00026 0.00000 0.03551 0.03335 1.90725 A15 1.97793 0.00440 0.00000 0.01922 0.01697 1.99490 A16 1.86959 0.00045 0.00000 -0.00172 -0.00016 1.86944 A17 1.92712 -0.00472 0.00000 -0.06173 -0.06218 1.86494 A18 1.88768 0.00246 0.00000 0.05754 0.05579 1.94347 A19 2.01230 0.00478 0.00000 0.02515 0.02484 2.03713 A20 2.18303 -0.00416 0.00000 -0.01777 -0.01808 2.16495 A21 2.08742 -0.00058 0.00000 -0.00611 -0.00641 2.08101 A22 2.12774 0.00046 0.00000 0.00267 0.00267 2.13041 A23 2.12574 -0.00036 0.00000 -0.00213 -0.00213 2.12360 A24 2.02971 -0.00009 0.00000 -0.00054 -0.00055 2.02917 D1 -3.12168 0.00180 0.00000 0.05551 0.05546 -3.06622 D2 0.03564 -0.00033 0.00000 -0.02114 -0.02109 0.01455 D3 0.00110 0.00059 0.00000 0.02729 0.02724 0.02834 D4 -3.12478 -0.00154 0.00000 -0.04936 -0.04931 3.10910 D5 2.11490 0.00425 0.00000 0.19349 0.19402 2.30891 D6 -2.16822 0.00273 0.00000 0.17911 0.17914 -1.98908 D7 -0.01751 0.00301 0.00000 0.15405 0.15357 0.13607 D8 -1.01163 0.00222 0.00000 0.12005 0.12052 -0.89111 D9 0.98844 0.00069 0.00000 0.10566 0.10564 1.09408 D10 3.13915 0.00098 0.00000 0.08060 0.08008 -3.06396 D11 -2.99670 0.00303 0.00000 0.18700 0.18732 -2.80937 D12 -0.96618 0.00224 0.00000 0.18142 0.18100 -0.78519 D13 1.11719 0.00813 0.00000 0.28839 0.28856 1.40575 D14 1.16003 -0.00053 0.00000 0.13003 0.13035 1.29037 D15 -3.09265 -0.00132 0.00000 0.12446 0.12402 -2.96862 D16 -1.00928 0.00456 0.00000 0.23142 0.23159 -0.77769 D17 -0.84786 0.00041 0.00000 0.14090 0.14116 -0.70670 D18 1.18266 -0.00038 0.00000 0.13532 0.13483 1.31749 D19 -3.01716 0.00551 0.00000 0.24229 0.24240 -2.77476 D20 -0.74756 -0.00217 0.00000 -0.03252 -0.03271 -0.78027 D21 2.42611 -0.00342 0.00000 -0.07891 -0.07941 2.34670 D22 -2.91479 0.00186 0.00000 0.05956 0.05900 -2.85579 D23 0.25888 0.00061 0.00000 0.01317 0.01231 0.27119 D24 1.32789 0.00252 0.00000 0.06240 0.06360 1.39150 D25 -1.78162 0.00126 0.00000 0.01601 0.01691 -1.76471 D26 -0.03140 0.00065 0.00000 0.02337 0.02315 -0.00826 D27 3.10953 0.00086 0.00000 0.02836 0.02814 3.13767 D28 -3.13964 -0.00074 0.00000 -0.02539 -0.02517 3.11838 D29 0.00129 -0.00052 0.00000 -0.02039 -0.02017 -0.01888 Item Value Threshold Converged? Maximum Force 0.008384 0.000450 NO RMS Force 0.002954 0.000300 NO Maximum Displacement 0.924262 0.001800 NO RMS Displacement 0.271328 0.001200 NO Predicted change in Energy=-8.094848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528487 1.481996 0.169530 2 1 0 0.552383 1.841290 -0.082926 3 1 0 2.254093 2.233988 0.415082 4 6 0 1.835753 0.202089 0.234079 5 1 0 2.825935 -0.060338 0.565660 6 6 0 0.959128 -1.010053 -0.029987 7 1 0 1.487354 -1.702281 -0.682629 8 1 0 0.859332 -1.517751 0.926129 9 6 0 -0.456710 -0.784620 -0.612113 10 1 0 -1.037371 -1.678269 -0.417044 11 1 0 -0.938487 0.033105 -0.078970 12 6 0 -0.486382 -0.559715 -2.110691 13 1 0 0.245778 0.111066 -2.511455 14 6 0 -1.336325 -1.145951 -2.927103 15 1 0 -2.075947 -1.843117 -2.576677 16 1 0 -1.325642 -0.955820 -3.983408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070329 0.000000 3 H 1.073449 1.816052 0.000000 4 C 1.317855 2.105828 2.082398 0.000000 5 H 2.054041 3.034121 2.369305 1.076695 0.000000 6 C 2.564037 2.880694 3.521196 1.519042 2.177549 7 H 3.296587 3.713583 4.157772 2.142045 2.458861 8 H 3.165232 3.520733 4.035105 2.095276 2.474170 9 C 3.112800 2.862465 4.185162 2.635341 3.561950 10 H 4.112781 3.876370 5.179954 3.494932 4.302155 11 H 2.871760 2.343554 3.909034 2.796957 3.820360 12 C 3.664381 3.309937 4.657737 3.386828 4.287619 13 H 3.272992 2.997571 4.135789 3.173998 4.019356 14 C 4.970150 4.536536 5.956953 4.676790 5.540970 15 H 5.620495 5.167374 6.657526 5.233031 6.089419 16 H 5.597847 5.154081 6.506619 5.396514 6.223463 6 7 8 9 10 6 C 0.000000 7 H 1.088183 0.000000 8 H 1.087141 1.736826 0.000000 9 C 1.547349 2.150920 2.153053 0.000000 10 H 2.140639 2.538769 2.329670 1.083433 0.000000 11 H 2.165992 3.043135 2.578281 1.088588 1.747247 12 C 2.573254 2.690809 3.457030 1.515652 2.103139 13 H 2.814864 2.859081 3.853113 2.214327 3.038873 14 C 3.698764 3.649702 4.450454 2.502691 2.583241 15 H 4.048618 4.037866 4.581634 2.757146 2.402047 16 H 4.566470 4.400601 5.403095 3.485683 3.650204 11 12 13 14 15 11 H 0.000000 12 C 2.164192 0.000000 13 H 2.706575 1.070803 0.000000 14 C 3.108104 1.316284 2.062984 0.000000 15 H 3.324539 2.095466 3.035373 1.075118 0.000000 16 H 4.046294 2.090054 2.402967 1.073333 1.824595 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 -2.168708 -0.999434 0.215092 2 1 0 -1.514045 -1.480759 0.911762 3 1 0 -3.098575 -1.500816 0.024685 4 6 0 -1.900582 0.160941 -0.349159 5 1 0 -2.654193 0.597269 -0.982374 6 6 0 -0.677399 1.047059 -0.187582 7 1 0 -0.322414 1.354855 -1.169107 8 1 0 -1.029541 1.952466 0.300382 9 6 0 0.529753 0.500778 0.611573 10 1 0 1.136521 1.347798 0.908585 11 1 0 0.172002 0.027351 1.524210 12 6 0 1.429870 -0.429739 -0.176544 13 1 0 0.946588 -1.176348 -0.772891 14 6 0 2.744184 -0.357762 -0.177518 15 1 0 3.275414 0.386852 0.387481 16 1 0 3.345537 -1.039725 -0.747908 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0663867 1.7820114 1.6025548 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5392738236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998583 -0.046248 0.012528 0.023134 Ang= -6.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723073. 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. SCF Done: E(RHF) = -231.687140968 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0019 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 -0.001691857 -0.003508133 0.002154468 2 1 -0.001791729 -0.000274536 -0.003831471 3 1 -0.000058902 0.000006394 0.000123972 4 6 -0.000769413 0.000593546 -0.001873744 5 1 0.001451939 -0.000562326 -0.002632821 6 6 0.000716715 -0.000889645 0.000036385 7 1 0.001291365 0.002019198 0.000971592 8 1 -0.001391424 -0.001684184 0.000123359 9 6 -0.001214155 0.000027894 0.001496482 10 1 -0.001558222 0.000135208 0.003155537 11 1 0.000740848 -0.000379858 -0.003054088 12 6 0.001883701 0.001029223 0.002967436 13 1 0.002363739 0.004108055 0.000243880 14 6 0.000137306 -0.000918829 0.000110173 15 1 -0.000177123 0.000446914 0.000044461 16 1 0.000067213 -0.000148921 -0.000035621 ------------------------------------------------------------------- Cartesian Forces: Max 0.004108055 RMS 0.001630448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013119691 RMS 0.003210369 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.13D-04 DEPred=-8.09D-03 R= 6.34D-02 Trust test= 6.34D-02 RLast= 7.09D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.00604 0.00767 0.01673 0.01780 Eigenvalues --- 0.03168 0.03196 0.03196 0.03213 0.03495 Eigenvalues --- 0.04429 0.05336 0.05393 0.09558 0.10265 Eigenvalues --- 0.13077 0.13608 0.15951 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.21522 0.22002 Eigenvalues --- 0.22020 0.26705 0.28558 0.31137 0.31921 Eigenvalues --- 0.35045 0.35095 0.35183 0.35540 0.36339 Eigenvalues --- 0.36592 0.36616 0.36771 0.36825 0.37324 Eigenvalues --- 0.62854 0.63056 RFO step: Lambda=-6.03470967D-04 EMin= 3.45433732D-03 Quartic linear search produced a step of -0.53997. Iteration 1 RMS(Cart)= 0.16019442 RMS(Int)= 0.00553930 Iteration 2 RMS(Cart)= 0.00917840 RMS(Int)= 0.00029711 Iteration 3 RMS(Cart)= 0.00002764 RMS(Int)= 0.00029680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02263 0.00245 0.00045 0.00247 0.00291 2.02554 R2 2.02852 -0.00001 0.00022 -0.00029 -0.00007 2.02845 R3 2.49038 -0.00277 -0.00205 0.00063 -0.00142 2.48896 R4 2.03466 0.00066 0.00048 0.00022 0.00070 2.03536 R5 2.87057 -0.00569 -0.00611 -0.00058 -0.00669 2.86389 R6 2.05637 -0.00124 -0.00071 -0.00072 -0.00142 2.05494 R7 2.05440 0.00102 0.00090 0.00018 0.00108 2.05548 R8 2.92407 -0.00328 -0.00417 0.00002 -0.00415 2.91991 R9 2.04739 0.00129 0.00061 0.00089 0.00150 2.04889 R10 2.05713 -0.00211 -0.00086 -0.00166 -0.00252 2.05461 R11 2.86417 -0.00271 -0.00386 0.00097 -0.00289 2.86128 R12 2.02352 0.00410 0.00616 -0.00276 0.00340 2.02693 R13 2.48742 0.00018 0.00005 0.00007 0.00012 2.48754 R14 2.03168 -0.00015 -0.00007 -0.00010 -0.00017 2.03151 R15 2.02831 0.00001 -0.00011 0.00015 0.00004 2.02835 A1 2.02111 0.00083 0.00471 -0.00334 0.00128 2.02239 A2 2.15340 -0.00161 -0.00679 0.00438 -0.00250 2.15091 A3 2.10779 0.00087 0.00248 -0.00036 0.00202 2.10982 A4 2.05581 0.00506 0.01011 -0.00203 0.00837 2.06418 A5 2.25482 -0.00912 -0.01933 0.00591 -0.01312 2.24170 A6 1.97117 0.00410 0.00991 -0.00449 0.00571 1.97689 A7 1.90894 0.00118 -0.01399 0.00714 -0.00664 1.90230 A8 1.84704 0.00677 0.02667 -0.01100 0.01553 1.86256 A9 2.06825 -0.01312 -0.02040 -0.00329 -0.02354 2.04471 A10 1.84934 -0.00161 0.00115 0.00343 0.00443 1.85377 A11 1.88726 0.00587 0.00381 0.00318 0.00737 1.89463 A12 1.89116 0.00183 0.00480 0.00094 0.00562 1.89678 A13 1.87810 0.00157 0.02441 -0.01940 0.00547 1.88357 A14 1.90725 0.00405 -0.01801 0.02181 0.00482 1.91207 A15 1.99490 -0.00886 -0.00916 -0.00580 -0.01380 1.98109 A16 1.86944 -0.00164 0.00008 -0.00286 -0.00357 1.86587 A17 1.86494 0.00590 0.03357 -0.01478 0.01910 1.88404 A18 1.94347 -0.00056 -0.03013 0.01854 -0.01071 1.93276 A19 2.03713 -0.00193 -0.01341 0.01166 -0.00158 2.03555 A20 2.16495 0.00041 0.00976 -0.01179 -0.00187 2.16308 A21 2.08101 0.00153 0.00346 -0.00012 0.00350 2.08452 A22 2.13041 -0.00008 -0.00144 0.00162 0.00018 2.13059 A23 2.12360 0.00009 0.00115 -0.00122 -0.00007 2.12354 A24 2.02917 -0.00001 0.00029 -0.00040 -0.00010 2.02906 D1 -3.06622 -0.00335 -0.02995 -0.02044 -0.05037 -3.11659 D2 0.01455 -0.00210 0.01139 -0.03420 -0.02282 -0.00827 D3 0.02834 -0.00076 -0.01471 -0.00230 -0.01699 0.01134 D4 3.10910 0.00049 0.02662 -0.01605 0.01056 3.11966 D5 2.30891 -0.00203 -0.10476 0.05604 -0.04892 2.26000 D6 -1.98908 0.00009 -0.09673 0.05773 -0.03899 -2.02807 D7 0.13607 -0.00077 -0.08293 0.04782 -0.03494 0.10113 D8 -0.89111 -0.00078 -0.06508 0.04287 -0.02239 -0.91350 D9 1.09408 0.00135 -0.05704 0.04456 -0.01246 1.08162 D10 -3.06396 0.00048 -0.04324 0.03465 -0.00841 -3.07237 D11 -2.80937 -0.00160 -0.10115 -0.07925 -0.18059 -2.98996 D12 -0.78519 -0.00057 -0.09773 -0.08176 -0.17926 -0.96445 D13 1.40575 -0.00471 -0.15581 -0.04391 -0.19982 1.20593 D14 1.29037 0.00178 -0.07038 -0.08938 -0.15991 1.13046 D15 -2.96862 0.00282 -0.06697 -0.09189 -0.15859 -3.12721 D16 -0.77769 -0.00132 -0.12505 -0.05403 -0.17915 -0.95684 D17 -0.70670 -0.00028 -0.07622 -0.09551 -0.17189 -0.87859 D18 1.31749 0.00076 -0.07281 -0.09802 -0.17057 1.14692 D19 -2.77476 -0.00338 -0.13089 -0.06016 -0.19113 -2.96589 D20 -0.78027 0.00017 0.01766 -0.04910 -0.03140 -0.81167 D21 2.34670 0.00054 0.04288 -0.06892 -0.02584 2.32087 D22 -2.85579 -0.00054 -0.03186 -0.01134 -0.04291 -2.89870 D23 0.27119 -0.00018 -0.00665 -0.03115 -0.03735 0.23384 D24 1.39150 -0.00176 -0.03434 -0.00912 -0.04403 1.34746 D25 -1.76471 -0.00139 -0.00913 -0.02893 -0.03847 -1.80318 D26 -0.00826 0.00022 -0.01250 0.01501 0.00263 -0.00563 D27 3.13767 -0.00003 -0.01520 0.01468 -0.00040 3.13727 D28 3.11838 0.00057 0.01359 -0.00518 0.00830 3.12667 D29 -0.01888 0.00031 0.01089 -0.00551 0.00527 -0.01362 Item Value Threshold Converged? Maximum Force 0.013120 0.000450 NO RMS Force 0.003210 0.000300 NO Maximum Displacement 0.509306 0.001800 NO RMS Displacement 0.163195 0.001200 NO Predicted change in Energy=-3.528925D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.493246 1.431103 -0.016465 2 1 0 0.520638 1.745187 -0.339402 3 1 0 2.208733 2.214705 0.145569 4 6 0 1.812854 0.170303 0.190880 5 1 0 2.807770 -0.053366 0.537559 6 6 0 0.939655 -1.059550 0.043451 7 1 0 1.461109 -1.792692 -0.567360 8 1 0 0.848629 -1.499231 1.034168 9 6 0 -0.476821 -0.853058 -0.538314 10 1 0 -1.019305 -1.786079 -0.434710 11 1 0 -1.008262 -0.111029 0.052517 12 6 0 -0.478270 -0.472764 -2.003901 13 1 0 0.207135 0.296706 -2.301581 14 6 0 -1.253245 -1.033917 -2.907943 15 1 0 -1.945510 -1.817839 -2.659110 16 1 0 -1.226975 -0.732859 -3.937879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071870 0.000000 3 H 1.073410 1.818051 0.000000 4 C 1.317101 2.105061 2.082871 0.000000 5 H 2.058777 3.038886 2.378371 1.077066 0.000000 6 C 2.552137 2.861591 3.513080 1.515504 2.178624 7 H 3.270684 3.667839 4.138410 2.133542 2.461625 8 H 3.179027 3.538435 4.053740 2.104331 2.485031 9 C 3.061190 2.790228 4.134135 2.611820 3.547612 10 H 4.103426 3.853615 5.173319 3.498560 4.312088 11 H 2.939468 2.436529 3.970737 2.838483 3.847166 12 C 3.385482 2.947487 4.366085 3.237259 4.175281 13 H 2.857044 2.458969 3.697792 2.967605 3.866080 14 C 4.688303 4.179412 5.644712 4.522590 5.415238 15 H 5.418879 4.915088 6.433147 5.118638 5.993808 16 H 5.240213 4.705731 6.096456 5.206046 6.063863 6 7 8 9 10 6 C 0.000000 7 H 1.087429 0.000000 8 H 1.087715 1.739581 0.000000 9 C 1.545151 2.153910 2.155703 0.000000 10 H 2.143363 2.483967 2.393545 1.084228 0.000000 11 H 2.166599 3.051234 2.517694 1.087252 1.744507 12 C 2.558609 2.750827 3.470469 1.514124 2.116572 13 H 2.806278 2.990912 3.842411 2.213338 3.054072 14 C 3.676982 3.663575 4.491617 2.500138 2.595642 15 H 4.025297 3.997637 4.642093 2.754202 2.409735 16 H 4.544448 4.439532 5.442124 3.483422 3.663959 11 12 13 14 15 11 H 0.000000 12 C 2.154205 0.000000 13 H 2.680525 1.072603 0.000000 14 C 3.110637 1.316348 2.066625 0.000000 15 H 3.338346 2.095548 3.038586 1.075027 0.000000 16 H 4.044474 2.090091 2.407103 1.073357 1.824479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.978508 -1.075310 0.235820 2 1 0 -1.240568 -1.488994 0.894012 3 1 0 -2.852985 -1.676772 0.075376 4 6 0 -1.852380 0.101836 -0.341395 5 1 0 -2.654383 0.450130 -0.970326 6 6 0 -0.715087 1.095623 -0.216091 7 1 0 -0.393004 1.392264 -1.211465 8 1 0 -1.129150 1.988130 0.247704 9 6 0 0.525629 0.649520 0.589583 10 1 0 1.169534 1.512667 0.715728 11 1 0 0.219757 0.335135 1.584430 12 6 0 1.330004 -0.436953 -0.092421 13 1 0 0.777570 -1.264587 -0.492815 14 6 0 2.639612 -0.409750 -0.222643 15 1 0 3.233558 0.404996 0.150318 16 1 0 3.174050 -1.202766 -0.710081 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2984085 1.9582010 1.6953540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5609015274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999406 0.032763 -0.006450 -0.008539 Ang= 3.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723188. 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. SCF Done: E(RHF) = -231.688723640 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0019 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 -0.000900465 -0.001122036 0.001097442 2 1 -0.000910774 -0.000574359 -0.000734973 3 1 -0.000075181 0.000103329 0.000162902 4 6 0.000461494 -0.000053692 -0.000655697 5 1 0.000625302 0.000052720 -0.001074761 6 6 -0.000216929 0.000381186 0.000018533 7 1 0.000452871 0.001261603 -0.000033853 8 1 -0.001125095 -0.001115988 -0.000144245 9 6 -0.000106193 -0.000307169 0.000168359 10 1 -0.000971973 0.000002082 0.001596634 11 1 0.001529618 0.001094453 -0.001274218 12 6 0.000391557 -0.000790674 0.000889736 13 1 0.000677795 0.001447877 0.000437389 14 6 0.000207869 -0.000472695 -0.000352294 15 1 -0.000023060 0.000192295 0.000023227 16 1 -0.000016836 -0.000098932 -0.000124181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596634 RMS 0.000725927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005102611 RMS 0.001303037 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.58D-03 DEPred=-3.53D-04 R= 4.48D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 2.5227D-01 1.6500D+00 Trust test= 4.48D+00 RLast= 5.50D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.00587 0.00726 0.01675 0.01752 Eigenvalues --- 0.03176 0.03195 0.03197 0.03279 0.03630 Eigenvalues --- 0.03852 0.05249 0.05389 0.09452 0.10074 Eigenvalues --- 0.13050 0.13534 0.15872 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16032 0.21232 0.21870 Eigenvalues --- 0.22013 0.23112 0.28184 0.31115 0.31278 Eigenvalues --- 0.35042 0.35087 0.35100 0.35504 0.36337 Eigenvalues --- 0.36382 0.36599 0.36771 0.36825 0.37141 Eigenvalues --- 0.62854 0.62971 RFO step: Lambda=-1.51909832D-03 EMin= 3.24403755D-03 Quartic linear search produced a step of -0.05990. Iteration 1 RMS(Cart)= 0.07540266 RMS(Int)= 0.00264395 Iteration 2 RMS(Cart)= 0.00339167 RMS(Int)= 0.00014490 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00014487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02554 0.00088 -0.00017 0.00273 0.00256 2.02810 R2 2.02845 0.00005 0.00000 0.00020 0.00020 2.02865 R3 2.48896 -0.00115 0.00009 -0.00262 -0.00253 2.48643 R4 2.03536 0.00022 -0.00004 0.00082 0.00078 2.03614 R5 2.86389 -0.00187 0.00040 -0.00862 -0.00822 2.85567 R6 2.05494 -0.00061 0.00009 -0.00206 -0.00198 2.05297 R7 2.05548 0.00041 -0.00006 0.00156 0.00149 2.05698 R8 2.91991 -0.00192 0.00025 -0.00834 -0.00809 2.91183 R9 2.04889 0.00064 -0.00009 0.00208 0.00199 2.05088 R10 2.05461 -0.00069 0.00015 -0.00246 -0.00231 2.05230 R11 2.86128 -0.00078 0.00017 -0.00405 -0.00388 2.85740 R12 2.02693 0.00135 -0.00020 0.00608 0.00588 2.03280 R13 2.48754 0.00037 -0.00001 0.00059 0.00058 2.48812 R14 2.03151 -0.00012 0.00001 -0.00035 -0.00034 2.03116 R15 2.02835 0.00009 0.00000 0.00020 0.00019 2.02854 A1 2.02239 0.00051 -0.00008 0.00475 0.00465 2.02704 A2 2.15091 -0.00117 0.00015 -0.00953 -0.00940 2.14151 A3 2.10982 0.00067 -0.00012 0.00496 0.00482 2.11464 A4 2.06418 0.00218 -0.00050 0.01349 0.01296 2.07714 A5 2.24170 -0.00480 0.00079 -0.02876 -0.02800 2.21370 A6 1.97689 0.00262 -0.00034 0.01570 0.01534 1.99222 A7 1.90230 0.00109 0.00040 -0.00703 -0.00689 1.89541 A8 1.86256 0.00246 -0.00093 0.02659 0.02576 1.88833 A9 2.04471 -0.00510 0.00141 -0.03373 -0.03241 2.01230 A10 1.85377 -0.00048 -0.00027 0.00666 0.00636 1.86013 A11 1.89463 0.00164 -0.00044 0.00550 0.00471 1.89934 A12 1.89678 0.00075 -0.00034 0.00587 0.00572 1.90250 A13 1.88357 0.00088 -0.00033 0.01855 0.01831 1.90188 A14 1.91207 0.00067 -0.00029 -0.01052 -0.01140 1.90067 A15 1.98109 -0.00323 0.00083 -0.02035 -0.01988 1.96121 A16 1.86587 -0.00026 0.00021 0.00486 0.00528 1.87115 A17 1.88404 0.00173 -0.00114 0.03046 0.02945 1.91350 A18 1.93276 0.00039 0.00064 -0.01969 -0.01957 1.91319 A19 2.03555 -0.00105 0.00009 -0.01052 -0.01043 2.02512 A20 2.16308 0.00060 0.00011 0.00578 0.00588 2.16896 A21 2.08452 0.00046 -0.00021 0.00480 0.00458 2.08910 A22 2.13059 -0.00010 -0.00001 -0.00109 -0.00110 2.12948 A23 2.12354 0.00016 0.00000 0.00132 0.00132 2.12486 A24 2.02906 -0.00005 0.00001 -0.00023 -0.00022 2.02884 D1 -3.11659 -0.00043 0.00302 -0.02759 -0.02457 -3.14116 D2 -0.00827 -0.00039 0.00137 -0.01034 -0.00898 -0.01725 D3 0.01134 -0.00018 0.00102 -0.01176 -0.01074 0.00060 D4 3.11966 -0.00015 -0.00063 0.00549 0.00486 3.12452 D5 2.26000 -0.00017 0.00293 0.02548 0.02851 2.28851 D6 -2.02807 0.00106 0.00234 0.04346 0.04588 -1.98218 D7 0.10113 0.00055 0.00209 0.04947 0.05137 0.15250 D8 -0.91350 -0.00013 0.00134 0.04203 0.04347 -0.87003 D9 1.08162 0.00110 0.00075 0.06001 0.06084 1.14247 D10 -3.07237 0.00059 0.00050 0.06602 0.06633 -3.00604 D11 -2.98996 0.00016 0.01082 0.09234 0.10318 -2.88677 D12 -0.96445 0.00070 0.01074 0.10277 0.11342 -0.85103 D13 1.20593 -0.00062 0.01197 0.05405 0.06615 1.27208 D14 1.13046 0.00114 0.00958 0.12247 0.13204 1.26250 D15 -3.12721 0.00168 0.00950 0.13290 0.14227 -2.98494 D16 -0.95684 0.00036 0.01073 0.08418 0.09500 -0.86183 D17 -0.87859 0.00043 0.01030 0.10859 0.11889 -0.75970 D18 1.14692 0.00098 0.01022 0.11902 0.12912 1.27604 D19 -2.96589 -0.00035 0.01145 0.07030 0.08185 -2.88404 D20 -0.81167 0.00021 0.00188 -0.02071 -0.01899 -0.83066 D21 2.32087 0.00021 0.00155 -0.01270 -0.01135 2.30952 D22 -2.89870 -0.00009 0.00257 -0.05221 -0.04967 -2.94837 D23 0.23384 -0.00008 0.00224 -0.04420 -0.04202 0.19182 D24 1.34746 -0.00101 0.00264 -0.06504 -0.06217 1.28529 D25 -1.80318 -0.00100 0.00230 -0.05704 -0.05452 -1.85771 D26 -0.00563 0.00013 -0.00016 0.00046 0.00028 -0.00534 D27 3.13727 0.00007 0.00002 -0.00254 -0.00254 3.13473 D28 3.12667 0.00013 -0.00050 0.00860 0.00812 3.13479 D29 -0.01362 0.00007 -0.00032 0.00560 0.00530 -0.00832 Item Value Threshold Converged? Maximum Force 0.005103 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.227063 0.001800 NO RMS Displacement 0.075488 0.001200 NO Predicted change in Energy=-9.102619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440235 1.410879 0.030654 2 1 0 0.438807 1.689913 -0.235968 3 1 0 2.133758 2.217678 0.173966 4 6 0 1.813791 0.157824 0.177408 5 1 0 2.835144 -0.054859 0.446791 6 6 0 0.945365 -1.069845 0.028239 7 1 0 1.456865 -1.779963 -0.615444 8 1 0 0.856117 -1.543623 1.004155 9 6 0 -0.465375 -0.813789 -0.536149 10 1 0 -1.079756 -1.691251 -0.361714 11 1 0 -0.918322 0.009127 0.008925 12 6 0 -0.444642 -0.493614 -2.013787 13 1 0 0.276348 0.240405 -2.327708 14 6 0 -1.237742 -1.051456 -2.904510 15 1 0 -1.966883 -1.793042 -2.633038 16 1 0 -1.192329 -0.788762 -3.944340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073222 0.000000 3 H 1.073516 1.821933 0.000000 4 C 1.315761 2.099704 2.084560 0.000000 5 H 2.065751 3.041845 2.393909 1.077480 0.000000 6 C 2.529603 2.818275 3.498760 1.511153 2.185554 7 H 3.255641 3.635999 4.130677 2.123918 2.450302 8 H 3.165119 3.488239 4.058198 2.120276 2.538429 9 C 2.983583 2.678839 4.055804 2.578331 3.526410 10 H 4.015908 3.708655 5.088551 3.475966 4.319479 11 H 2.743752 2.174124 3.770958 2.741339 3.779461 12 C 3.370400 2.951087 4.334226 3.213444 4.123584 13 H 2.878630 2.550067 3.690251 2.940434 3.785824 14 C 4.674382 4.176966 5.615271 4.502491 5.367758 15 H 5.382269 4.864593 6.385954 5.098821 5.963731 16 H 5.250656 4.749364 6.087855 5.188601 6.003431 6 7 8 9 10 6 C 0.000000 7 H 1.086383 0.000000 8 H 1.088505 1.743518 0.000000 9 C 1.540872 2.152856 2.156742 0.000000 10 H 2.153909 2.550822 2.373814 1.085279 0.000000 11 H 2.153575 3.038453 2.559326 1.086029 1.747776 12 C 2.536539 2.688082 3.449995 1.512070 2.137066 13 H 2.777557 2.899544 3.823637 2.207071 3.071718 14 C 3.656134 3.609910 4.461405 2.502433 2.626806 15 H 4.010810 3.974028 4.610933 2.758696 2.440547 16 H 4.519970 4.368324 5.408654 3.484946 3.696264 11 12 13 14 15 11 H 0.000000 12 C 2.137402 0.000000 13 H 2.634498 1.075713 0.000000 14 C 3.116885 1.316656 2.072216 0.000000 15 H 3.365600 2.095042 3.043061 1.074845 0.000000 16 H 4.042278 2.091215 2.414477 1.073460 1.824287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.965262 -1.050269 0.249207 2 1 0 -1.237676 -1.419097 0.946623 3 1 0 -2.817957 -1.679619 0.078130 4 6 0 -1.835779 0.103756 -0.369411 5 1 0 -2.603202 0.416523 -1.058035 6 6 0 -0.706123 1.094893 -0.210951 7 1 0 -0.355046 1.380920 -1.198454 8 1 0 -1.106871 1.996229 0.249307 9 6 0 0.493660 0.598626 0.618824 10 1 0 1.113335 1.448519 0.886247 11 1 0 0.126114 0.165112 1.544262 12 6 0 1.324892 -0.422218 -0.125008 13 1 0 0.780153 -1.219120 -0.599733 14 6 0 2.637690 -0.383680 -0.218063 15 1 0 3.218357 0.398437 0.236264 16 1 0 3.188327 -1.134555 -0.752198 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4285444 1.9698721 1.7272637 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4981231110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.010317 0.002829 -0.001102 Ang= -1.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723204. 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. SCF Done: E(RHF) = -231.689286662 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000329738 0.001617030 0.000070627 2 1 0.000965583 0.000583442 0.000341206 3 1 -0.000258634 0.000049065 0.000006741 4 6 0.001611176 -0.000211041 0.000531398 5 1 -0.000355844 0.000716380 -0.000141171 6 6 0.000154061 -0.002177272 -0.000224097 7 1 -0.000187353 -0.000585913 0.000335060 8 1 0.000428625 0.000438648 -0.000361229 9 6 -0.001211475 0.001066040 0.000110229 10 1 0.000009055 0.000817112 -0.000918019 11 1 -0.000818589 -0.001020949 0.000444089 12 6 -0.000748760 -0.000885965 -0.000725639 13 1 -0.000551895 -0.000255246 0.000613815 14 6 0.000497947 -0.000069484 -0.000067850 15 1 0.000025705 0.000026264 0.000035838 16 1 0.000110660 -0.000108109 -0.000050998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002177272 RMS 0.000685002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003709132 RMS 0.001021061 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.63D-04 DEPred=-9.10D-04 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 4.2426D-01 1.1456D+00 Trust test= 6.19D-01 RLast= 3.82D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00508 0.00824 0.01683 0.01734 Eigenvalues --- 0.03139 0.03196 0.03197 0.03318 0.03752 Eigenvalues --- 0.03990 0.05366 0.05511 0.09305 0.09823 Eigenvalues --- 0.12906 0.13225 0.15833 0.15958 0.16000 Eigenvalues --- 0.16000 0.16026 0.16116 0.21042 0.21670 Eigenvalues --- 0.22230 0.25000 0.28943 0.31129 0.33811 Eigenvalues --- 0.35010 0.35093 0.35139 0.35697 0.36313 Eigenvalues --- 0.36586 0.36598 0.36773 0.36824 0.37707 Eigenvalues --- 0.62856 0.63429 RFO step: Lambda=-2.70471440D-04 EMin= 3.06110345D-03 Quartic linear search produced a step of -0.23241. Iteration 1 RMS(Cart)= 0.04721615 RMS(Int)= 0.00090635 Iteration 2 RMS(Cart)= 0.00141518 RMS(Int)= 0.00003435 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00003435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02810 -0.00083 -0.00059 -0.00001 -0.00060 2.02750 R2 2.02865 -0.00013 -0.00005 -0.00027 -0.00031 2.02834 R3 2.48643 0.00180 0.00059 0.00144 0.00203 2.48846 R4 2.03614 -0.00051 -0.00018 -0.00075 -0.00094 2.03521 R5 2.85567 0.00364 0.00191 0.00600 0.00791 2.86358 R6 2.05297 0.00010 0.00046 -0.00087 -0.00041 2.05256 R7 2.05698 -0.00055 -0.00035 -0.00058 -0.00093 2.05605 R8 2.91183 0.00259 0.00188 0.00362 0.00550 2.91732 R9 2.05088 -0.00081 -0.00046 -0.00066 -0.00113 2.04976 R10 2.05230 -0.00021 0.00054 -0.00185 -0.00132 2.05098 R11 2.85740 -0.00009 0.00090 -0.00130 -0.00040 2.85700 R12 2.03280 -0.00072 -0.00137 -0.00025 -0.00162 2.03118 R13 2.48812 -0.00026 -0.00014 0.00001 -0.00012 2.48800 R14 2.03116 -0.00003 0.00008 -0.00026 -0.00018 2.03099 R15 2.02854 0.00003 -0.00005 0.00023 0.00019 2.02873 A1 2.02704 -0.00070 -0.00108 -0.00251 -0.00359 2.02345 A2 2.14151 0.00097 0.00218 0.00168 0.00387 2.14538 A3 2.11464 -0.00026 -0.00112 0.00083 -0.00028 2.11436 A4 2.07714 -0.00227 -0.00301 -0.00441 -0.00742 2.06972 A5 2.21370 0.00326 0.00651 0.00135 0.00785 2.22156 A6 1.99222 -0.00099 -0.00356 0.00301 -0.00055 1.99167 A7 1.89541 -0.00081 0.00160 -0.00017 0.00149 1.89690 A8 1.88833 -0.00154 -0.00599 0.00074 -0.00528 1.88305 A9 2.01230 0.00371 0.00753 0.00080 0.00836 2.02065 A10 1.86013 0.00027 -0.00148 -0.00085 -0.00232 1.85781 A11 1.89934 -0.00124 -0.00109 -0.00198 -0.00301 1.89633 A12 1.90250 -0.00061 -0.00133 0.00134 -0.00003 1.90247 A13 1.90188 0.00032 -0.00426 -0.00041 -0.00478 1.89710 A14 1.90067 0.00067 0.00265 0.01010 0.01287 1.91354 A15 1.96121 -0.00041 0.00462 -0.01048 -0.00586 1.95535 A16 1.87115 -0.00048 -0.00123 -0.00249 -0.00371 1.86744 A17 1.91350 -0.00072 -0.00684 -0.00365 -0.01059 1.90290 A18 1.91319 0.00061 0.00455 0.00731 0.01197 1.92516 A19 2.02512 -0.00070 0.00242 -0.00377 -0.00137 2.02376 A20 2.16896 0.00061 -0.00137 0.00118 -0.00021 2.16875 A21 2.08910 0.00008 -0.00107 0.00259 0.00150 2.09060 A22 2.12948 -0.00006 0.00026 -0.00030 -0.00004 2.12944 A23 2.12486 0.00003 -0.00031 0.00043 0.00012 2.12498 A24 2.02884 0.00003 0.00005 -0.00013 -0.00007 2.02877 D1 -3.14116 0.00015 0.00571 -0.00807 -0.00237 3.13965 D2 -0.01725 0.00004 0.00209 -0.01181 -0.00971 -0.02696 D3 0.00060 -0.00001 0.00250 -0.00412 -0.00163 -0.00103 D4 3.12452 -0.00012 -0.00113 -0.00786 -0.00898 3.11554 D5 2.28851 0.00061 -0.00663 0.05126 0.04462 2.33313 D6 -1.98218 -0.00031 -0.01066 0.05056 0.03989 -1.94230 D7 0.15250 0.00027 -0.01194 0.05342 0.04153 0.19402 D8 -0.87003 0.00049 -0.01010 0.04762 0.03749 -0.83254 D9 1.14247 -0.00043 -0.01414 0.04692 0.03276 1.17522 D10 -3.00604 0.00015 -0.01542 0.04978 0.03439 -2.97164 D11 -2.88677 -0.00025 -0.02398 -0.00696 -0.03093 -2.91770 D12 -0.85103 -0.00026 -0.02636 -0.00454 -0.03089 -0.88193 D13 1.27208 0.00071 -0.01537 0.00485 -0.01056 1.26151 D14 1.26250 -0.00083 -0.03069 -0.00576 -0.03643 1.22607 D15 -2.98494 -0.00085 -0.03307 -0.00335 -0.03639 -3.02134 D16 -0.86183 0.00013 -0.02208 0.00604 -0.01606 -0.87790 D17 -0.75970 -0.00014 -0.02763 -0.00440 -0.03201 -0.79171 D18 1.27604 -0.00016 -0.03001 -0.00198 -0.03198 1.24406 D19 -2.88404 0.00082 -0.01902 0.00741 -0.01164 -2.89568 D20 -0.83066 -0.00064 0.00441 -0.06863 -0.06415 -0.89482 D21 2.30952 -0.00081 0.00264 -0.07830 -0.07559 2.23393 D22 -2.94837 -0.00027 0.01154 -0.05855 -0.04705 -2.99542 D23 0.19182 -0.00045 0.00977 -0.06822 -0.05848 0.13333 D24 1.28529 0.00037 0.01445 -0.05768 -0.04327 1.24203 D25 -1.85771 0.00019 0.01267 -0.06735 -0.05470 -1.91241 D26 -0.00534 0.00010 -0.00007 0.00835 0.00830 0.00295 D27 3.13473 0.00023 0.00059 0.01039 0.01099 -3.13747 D28 3.13479 -0.00008 -0.00189 -0.00166 -0.00355 3.13124 D29 -0.00832 0.00005 -0.00123 0.00038 -0.00086 -0.00918 Item Value Threshold Converged? Maximum Force 0.003709 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.140244 0.001800 NO RMS Displacement 0.047350 0.001200 NO Predicted change in Energy=-2.007131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466901 1.419179 0.051296 2 1 0 0.464538 1.727844 -0.174802 3 1 0 2.181193 2.208327 0.189550 4 6 0 1.819978 0.154900 0.156142 5 1 0 2.846901 -0.076149 0.384045 6 6 0 0.927027 -1.061860 0.020538 7 1 0 1.420424 -1.785734 -0.621588 8 1 0 0.843670 -1.526211 1.000948 9 6 0 -0.489810 -0.796509 -0.532113 10 1 0 -1.097210 -1.680548 -0.370619 11 1 0 -0.952697 0.012395 0.024084 12 6 0 -0.471322 -0.474228 -2.009109 13 1 0 0.210611 0.298886 -2.313371 14 6 0 -1.213528 -1.083307 -2.909979 15 1 0 -1.900040 -1.867256 -2.646886 16 1 0 -1.165254 -0.824110 -3.950657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072905 0.000000 3 H 1.073351 1.819483 0.000000 4 C 1.316836 2.102592 2.085223 0.000000 5 H 2.061827 3.040124 2.387431 1.076985 0.000000 6 C 2.539285 2.834520 3.506512 1.515340 2.188534 7 H 3.275118 3.668591 4.145990 2.128513 2.443116 8 H 3.156831 3.480662 4.048964 2.119672 2.548762 9 C 3.013032 2.722281 4.084617 2.591138 3.534389 10 H 4.044871 3.754269 5.117134 3.486593 4.324307 11 H 2.798971 2.234027 3.830243 2.779474 3.817638 12 C 3.403963 3.014902 4.366467 3.214680 4.110506 13 H 2.902580 2.584545 3.713996 2.951150 3.790347 14 C 4.713415 4.266107 5.653854 4.487361 5.324664 15 H 5.423756 4.962577 6.427457 5.077855 5.909997 16 H 5.289255 4.840018 6.126638 5.170674 5.953695 6 7 8 9 10 6 C 0.000000 7 H 1.086167 0.000000 8 H 1.088014 1.741442 0.000000 9 C 1.543781 2.153036 2.158914 0.000000 10 H 2.152513 2.532297 2.381603 1.084684 0.000000 11 H 2.165040 3.046615 2.559005 1.085332 1.744342 12 C 2.533803 2.687743 3.449103 1.511860 2.128753 13 H 2.794998 2.944727 3.836203 2.205302 3.066405 14 C 3.629099 3.559191 4.441123 2.502052 2.611240 15 H 3.969398 3.890239 4.577221 2.758172 2.420906 16 H 4.494948 4.323558 5.389538 3.484742 3.681683 11 12 13 14 15 11 H 0.000000 12 C 2.145320 0.000000 13 H 2.626606 1.074855 0.000000 14 C 3.142821 1.316592 2.072335 0.000000 15 H 3.400681 2.094880 3.042737 1.074752 0.000000 16 H 4.067369 2.091308 2.415540 1.073558 1.824249 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 -2.011315 -1.022521 0.244621 2 1 0 -1.326510 -1.398365 0.980085 3 1 0 -2.873630 -1.631748 0.051393 4 6 0 -1.823257 0.113705 -0.393879 5 1 0 -2.555267 0.423797 -1.120447 6 6 0 -0.680645 1.091885 -0.209878 7 1 0 -0.307953 1.379696 -1.188666 8 1 0 -1.083524 1.994892 0.244039 9 6 0 0.504582 0.587307 0.640944 10 1 0 1.138795 1.431567 0.889016 11 1 0 0.134894 0.182219 1.577523 12 6 0 1.327212 -0.449028 -0.090500 13 1 0 0.779625 -1.272007 -0.512599 14 6 0 2.633560 -0.386417 -0.241994 15 1 0 3.215060 0.424694 0.156814 16 1 0 3.177686 -1.144335 -0.773043 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4213692 1.9538008 1.7233413 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1332859396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001539 0.001517 0.005181 Ang= 0.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689521308 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -0.000226029 -0.000127159 -0.000251334 2 1 0.000119868 -0.000031305 0.000339389 3 1 0.000076974 -0.000020815 -0.000079892 4 6 0.000210368 0.000121232 0.000133758 5 1 -0.000094811 -0.000010906 0.000098224 6 6 0.000352606 0.000064553 0.000212979 7 1 -0.000166227 -0.000079961 0.000027937 8 1 0.000099079 0.000245783 0.000055010 9 6 -0.000276128 -0.000802910 -0.000824312 10 1 -0.000134355 0.000195947 0.000083417 11 1 0.000385108 0.000290363 0.000137207 12 6 -0.000560419 -0.000158503 -0.000084766 13 1 -0.000291454 0.000268258 0.000169287 14 6 0.000552797 0.000027586 -0.000136393 15 1 -0.000094589 0.000054416 0.000074991 16 1 0.000047214 -0.000036577 0.000044500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824312 RMS 0.000260066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505410 RMS 0.000168083 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 Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.35D-04 DEPred=-2.01D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 7.1352D-01 5.8216D-01 Trust test= 1.17D+00 RLast= 1.94D-01 DXMaxT set to 5.82D-01 ITU= 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00448 0.00802 0.01688 0.01728 Eigenvalues --- 0.03164 0.03194 0.03208 0.03452 0.03756 Eigenvalues --- 0.04231 0.05383 0.05568 0.09403 0.09910 Eigenvalues --- 0.12916 0.13438 0.15806 0.15997 0.16000 Eigenvalues --- 0.16002 0.16059 0.16157 0.21419 0.21881 Eigenvalues --- 0.23093 0.25377 0.28679 0.31164 0.34406 Eigenvalues --- 0.35056 0.35090 0.35216 0.35820 0.36321 Eigenvalues --- 0.36597 0.36715 0.36798 0.36839 0.37961 Eigenvalues --- 0.62848 0.63935 RFO step: Lambda=-1.13753252D-04 EMin= 1.98055991D-03 Quartic linear search produced a step of 0.26614. Iteration 1 RMS(Cart)= 0.04911951 RMS(Int)= 0.00110632 Iteration 2 RMS(Cart)= 0.00160398 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000651 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02750 -0.00019 -0.00016 -0.00004 -0.00020 2.02730 R2 2.02834 0.00003 -0.00008 0.00006 -0.00003 2.02831 R3 2.48846 -0.00016 0.00054 -0.00044 0.00010 2.48856 R4 2.03521 -0.00007 -0.00025 -0.00022 -0.00047 2.03473 R5 2.86358 0.00002 0.00211 -0.00029 0.00181 2.86539 R6 2.05256 -0.00004 -0.00011 -0.00065 -0.00075 2.05180 R7 2.05605 -0.00006 -0.00025 -0.00010 -0.00035 2.05570 R8 2.91732 0.00051 0.00146 0.00179 0.00326 2.92058 R9 2.04976 -0.00007 -0.00030 0.00005 -0.00025 2.04950 R10 2.05098 0.00012 -0.00035 -0.00026 -0.00061 2.05037 R11 2.85700 -0.00004 -0.00011 -0.00063 -0.00073 2.85627 R12 2.03118 -0.00004 -0.00043 0.00011 -0.00032 2.03086 R13 2.48800 -0.00029 -0.00003 -0.00055 -0.00058 2.48742 R14 2.03099 0.00004 -0.00005 0.00005 0.00000 2.03099 R15 2.02873 -0.00005 0.00005 -0.00010 -0.00005 2.02868 A1 2.02345 0.00003 -0.00096 0.00006 -0.00090 2.02255 A2 2.14538 0.00006 0.00103 -0.00004 0.00099 2.14637 A3 2.11436 -0.00009 -0.00007 -0.00002 -0.00009 2.11426 A4 2.06972 0.00003 -0.00198 0.00112 -0.00086 2.06886 A5 2.22156 -0.00001 0.00209 -0.00294 -0.00085 2.22070 A6 1.99167 -0.00002 -0.00015 0.00176 0.00161 1.99328 A7 1.89690 0.00005 0.00040 0.00164 0.00203 1.89893 A8 1.88305 -0.00029 -0.00140 -0.00113 -0.00254 1.88051 A9 2.02065 0.00035 0.00222 -0.00236 -0.00014 2.02052 A10 1.85781 0.00008 -0.00062 0.00179 0.00117 1.85898 A11 1.89633 -0.00028 -0.00080 -0.00174 -0.00255 1.89379 A12 1.90247 0.00008 -0.00001 0.00217 0.00217 1.90463 A13 1.89710 -0.00004 -0.00127 0.00148 0.00018 1.89728 A14 1.91354 -0.00031 0.00342 -0.00275 0.00067 1.91421 A15 1.95535 0.00034 -0.00156 -0.00241 -0.00399 1.95136 A16 1.86744 0.00011 -0.00099 0.00096 -0.00001 1.86743 A17 1.90290 0.00002 -0.00282 0.00456 0.00173 1.90463 A18 1.92516 -0.00011 0.00319 -0.00159 0.00159 1.92675 A19 2.02376 -0.00032 -0.00036 -0.00244 -0.00281 2.02095 A20 2.16875 0.00042 -0.00006 0.00194 0.00188 2.17063 A21 2.09060 -0.00010 0.00040 0.00046 0.00085 2.09145 A22 2.12944 -0.00006 -0.00001 -0.00048 -0.00049 2.12895 A23 2.12498 0.00001 0.00003 0.00020 0.00023 2.12520 A24 2.02877 0.00005 -0.00002 0.00029 0.00027 2.02903 D1 3.13965 0.00027 -0.00063 0.00656 0.00592 -3.13761 D2 -0.02696 0.00025 -0.00258 0.00348 0.00090 -0.02606 D3 -0.00103 0.00010 -0.00043 0.00257 0.00213 0.00110 D4 3.11554 0.00007 -0.00239 -0.00051 -0.00289 3.11265 D5 2.33313 0.00007 0.01188 0.03538 0.04726 2.38039 D6 -1.94230 0.00003 0.01062 0.03773 0.04834 -1.89395 D7 0.19402 0.00015 0.01105 0.03806 0.04911 0.24313 D8 -0.83254 0.00004 0.00998 0.03242 0.04239 -0.79014 D9 1.17522 0.00000 0.00872 0.03476 0.04348 1.21870 D10 -2.97164 0.00012 0.00915 0.03509 0.04424 -2.92740 D11 -2.91770 0.00011 -0.00823 -0.01266 -0.02088 -2.93859 D12 -0.88193 0.00004 -0.00822 -0.01219 -0.02042 -0.90235 D13 1.26151 -0.00010 -0.00281 -0.01783 -0.02064 1.24087 D14 1.22607 0.00002 -0.00969 -0.01177 -0.02145 1.20462 D15 -3.02134 -0.00005 -0.00969 -0.01130 -0.02099 -3.04233 D16 -0.87790 -0.00019 -0.00427 -0.01694 -0.02121 -0.89911 D17 -0.79171 0.00004 -0.00852 -0.01411 -0.02262 -0.81433 D18 1.24406 -0.00004 -0.00851 -0.01365 -0.02216 1.22190 D19 -2.89568 -0.00017 -0.00310 -0.01928 -0.02238 -2.91807 D20 -0.89482 -0.00006 -0.01707 -0.06070 -0.07777 -0.97258 D21 2.23393 -0.00006 -0.02012 -0.06378 -0.08389 2.15005 D22 -2.99542 -0.00024 -0.01252 -0.06407 -0.07661 -3.07202 D23 0.13333 -0.00024 -0.01556 -0.06716 -0.08273 0.05061 D24 1.24203 -0.00031 -0.01151 -0.06703 -0.07855 1.16348 D25 -1.91241 -0.00032 -0.01456 -0.07012 -0.08467 -1.99708 D26 0.00295 0.00010 0.00221 0.00765 0.00986 0.01281 D27 -3.13747 0.00005 0.00292 0.00512 0.00805 -3.12942 D28 3.13124 0.00010 -0.00095 0.00443 0.00348 3.13472 D29 -0.00918 0.00004 -0.00023 0.00191 0.00167 -0.00751 Item Value Threshold Converged? Maximum Force 0.000505 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.161562 0.001800 NO RMS Displacement 0.049347 0.001200 NO Predicted change in Energy=-6.868293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479085 1.414276 0.059578 2 1 0 0.470457 1.737777 -0.110468 3 1 0 2.207738 2.193677 0.176408 4 6 0 1.822901 0.144875 0.127496 5 1 0 2.856479 -0.099319 0.304821 6 6 0 0.909232 -1.060293 0.018210 7 1 0 1.381606 -1.800785 -0.620090 8 1 0 0.831709 -1.508291 1.006472 9 6 0 -0.510802 -0.779907 -0.523518 10 1 0 -1.124436 -1.659578 -0.362632 11 1 0 -0.963316 0.029738 0.039469 12 6 0 -0.494106 -0.450731 -1.998616 13 1 0 0.139483 0.367688 -2.287939 14 6 0 -1.175732 -1.106470 -2.914039 15 1 0 -1.814545 -1.933861 -2.664162 16 1 0 -1.124373 -0.843175 -3.953512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072799 0.000000 3 H 1.073337 1.818870 0.000000 4 C 1.316891 2.103109 2.085206 0.000000 5 H 2.061148 3.039817 2.386460 1.076735 0.000000 6 C 2.539672 2.835185 3.507060 1.516299 2.190294 7 H 3.287563 3.689353 4.156036 2.130544 2.434276 8 H 3.139602 3.451813 4.035719 2.118494 2.564607 9 C 3.018955 2.733535 4.089323 2.593302 3.533826 10 H 4.050328 3.761554 5.122648 3.490425 4.327537 11 H 2.807609 2.235080 3.841480 2.789985 3.831175 12 C 3.407036 3.047138 4.361604 3.200566 4.081144 13 H 2.898399 2.593852 3.699314 2.952605 3.784517 14 C 4.716419 4.319686 5.647097 4.450685 5.256818 15 H 5.429252 5.022302 6.425276 5.034433 5.830855 16 H 5.289515 4.896303 6.114056 5.130039 5.876555 6 7 8 9 10 6 C 0.000000 7 H 1.085768 0.000000 8 H 1.087830 1.741736 0.000000 9 C 1.545504 2.152377 2.161886 0.000000 10 H 2.154063 2.523186 2.392454 1.084551 0.000000 11 H 2.166808 3.047047 2.553966 1.085011 1.743970 12 C 2.531504 2.690962 3.450620 1.511473 2.129570 13 H 2.819569 3.004475 3.853780 2.202959 3.068241 14 C 3.598234 3.504889 4.422860 2.502671 2.611175 15 H 3.921378 3.796224 4.545034 2.759296 2.418372 16 H 4.467356 4.278860 5.373088 3.485015 3.682517 11 12 13 14 15 11 H 0.000000 12 C 2.145880 0.000000 13 H 2.597539 1.074687 0.000000 14 C 3.171640 1.316285 2.072422 0.000000 15 H 3.448179 2.094322 3.042515 1.074754 0.000000 16 H 4.090454 2.091140 2.416124 1.073530 1.824378 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 -2.030318 -0.999593 0.240681 2 1 0 -1.387931 -1.356218 1.022381 3 1 0 -2.887240 -1.608525 0.024032 4 6 0 -1.801812 0.115047 -0.422317 5 1 0 -2.496271 0.407692 -1.191370 6 6 0 -0.662181 1.092258 -0.209093 7 1 0 -0.267152 1.385708 -1.176942 8 1 0 -1.076492 1.991614 0.241329 9 6 0 0.506692 0.581235 0.663360 10 1 0 1.147784 1.419972 0.911897 11 1 0 0.120411 0.189297 1.598465 12 6 0 1.322740 -0.471022 -0.051743 13 1 0 0.775826 -1.324898 -0.407738 14 6 0 2.618002 -0.385575 -0.269920 15 1 0 3.197403 0.455356 0.065080 16 1 0 3.154921 -1.154097 -0.792948 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3662929 1.9598194 1.7362807 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2019364282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002261 0.001592 0.003118 Ang= 0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689601858 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.000106139 -0.000157867 0.000016359 2 1 -0.000004774 -0.000132894 0.000056451 3 1 0.000112084 -0.000015263 -0.000049672 4 6 -0.000188298 0.000144619 -0.000008444 5 1 0.000027385 -0.000163397 0.000029152 6 6 0.000277938 0.000553029 0.000131874 7 1 -0.000012958 0.000080678 -0.000034305 8 1 -0.000265222 -0.000079146 0.000104977 9 6 0.000026987 -0.000847306 -0.000662050 10 1 0.000024282 -0.000028498 0.000097069 11 1 0.000288343 0.000437785 0.000078738 12 6 -0.000046914 0.000210432 0.000367242 13 1 -0.000156722 0.000072115 -0.000125686 14 6 0.000052935 -0.000044484 -0.000059199 15 1 -0.000019136 -0.000047704 0.000010511 16 1 -0.000009790 0.000017901 0.000046981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847306 RMS 0.000220919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000733925 RMS 0.000160861 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -8.06D-05 DEPred=-6.87D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 9.7907D-01 7.1121D-01 Trust test= 1.17D+00 RLast= 2.37D-01 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 -1 0 Eigenvalues --- 0.00163 0.00425 0.00825 0.01696 0.01732 Eigenvalues --- 0.03181 0.03194 0.03209 0.03456 0.03762 Eigenvalues --- 0.04198 0.05388 0.05530 0.09367 0.09944 Eigenvalues --- 0.12960 0.13542 0.15901 0.16000 0.16001 Eigenvalues --- 0.16005 0.16083 0.16353 0.21780 0.22021 Eigenvalues --- 0.24088 0.24987 0.28628 0.31169 0.34199 Eigenvalues --- 0.35078 0.35086 0.35322 0.35889 0.36339 Eigenvalues --- 0.36590 0.36691 0.36805 0.36858 0.37752 Eigenvalues --- 0.62886 0.63978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.33364053D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25490 -0.25490 Iteration 1 RMS(Cart)= 0.01825885 RMS(Int)= 0.00015902 Iteration 2 RMS(Cart)= 0.00022621 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02730 -0.00004 -0.00005 -0.00014 -0.00020 2.02710 R2 2.02831 0.00006 -0.00001 0.00015 0.00015 2.02846 R3 2.48856 -0.00030 0.00003 -0.00034 -0.00032 2.48825 R4 2.03473 0.00007 -0.00012 0.00017 0.00005 2.03478 R5 2.86539 -0.00035 0.00046 -0.00065 -0.00019 2.86520 R6 2.05180 -0.00004 -0.00019 -0.00016 -0.00035 2.05146 R7 2.05570 0.00015 -0.00009 0.00046 0.00037 2.05607 R8 2.92058 -0.00010 0.00083 -0.00015 0.00068 2.92126 R9 2.04950 0.00002 -0.00006 -0.00003 -0.00010 2.04940 R10 2.05037 0.00025 -0.00015 0.00062 0.00047 2.05084 R11 2.85627 -0.00019 -0.00019 -0.00096 -0.00114 2.85513 R12 2.03086 0.00000 -0.00008 0.00009 0.00001 2.03087 R13 2.48742 0.00003 -0.00015 0.00011 -0.00004 2.48738 R14 2.03099 0.00005 0.00000 0.00013 0.00013 2.03113 R15 2.02868 -0.00004 -0.00001 -0.00011 -0.00012 2.02856 A1 2.02255 0.00014 -0.00023 0.00076 0.00053 2.02308 A2 2.14637 -0.00011 0.00025 -0.00059 -0.00034 2.14603 A3 2.11426 -0.00003 -0.00002 -0.00017 -0.00019 2.11407 A4 2.06886 0.00019 -0.00022 0.00079 0.00057 2.06943 A5 2.22070 -0.00008 -0.00022 0.00011 -0.00011 2.22059 A6 1.99328 -0.00011 0.00041 -0.00086 -0.00045 1.99283 A7 1.89893 -0.00010 0.00052 -0.00086 -0.00034 1.89859 A8 1.88051 0.00006 -0.00065 0.00174 0.00109 1.88160 A9 2.02052 0.00029 -0.00003 0.00176 0.00172 2.02224 A10 1.85898 0.00010 0.00030 0.00021 0.00051 1.85948 A11 1.89379 -0.00007 -0.00065 -0.00012 -0.00077 1.89302 A12 1.90463 -0.00029 0.00055 -0.00283 -0.00228 1.90236 A13 1.89728 -0.00024 0.00005 -0.00028 -0.00023 1.89705 A14 1.91421 -0.00040 0.00017 -0.00262 -0.00245 1.91176 A15 1.95136 0.00073 -0.00102 0.00268 0.00166 1.95302 A16 1.86743 0.00023 0.00000 0.00119 0.00119 1.86862 A17 1.90463 -0.00011 0.00044 0.00124 0.00168 1.90631 A18 1.92675 -0.00025 0.00041 -0.00222 -0.00181 1.92494 A19 2.02095 0.00023 -0.00072 0.00119 0.00047 2.02142 A20 2.17063 -0.00014 0.00048 -0.00074 -0.00026 2.17037 A21 2.09145 -0.00009 0.00022 -0.00042 -0.00020 2.09125 A22 2.12895 0.00001 -0.00013 0.00010 -0.00003 2.12892 A23 2.12520 -0.00002 0.00006 -0.00016 -0.00010 2.12511 A24 2.02903 0.00001 0.00007 0.00006 0.00012 2.02916 D1 -3.13761 0.00005 0.00151 -0.00208 -0.00057 -3.13817 D2 -0.02606 0.00005 0.00023 -0.00033 -0.00010 -0.02616 D3 0.00110 0.00006 0.00054 0.00068 0.00122 0.00232 D4 3.11265 0.00006 -0.00074 0.00243 0.00169 3.11434 D5 2.38039 0.00000 0.01205 0.00116 0.01320 2.39359 D6 -1.89395 0.00009 0.01232 0.00187 0.01420 -1.87976 D7 0.24313 -0.00004 0.01252 0.00074 0.01325 0.25638 D8 -0.79014 0.00000 0.01081 0.00286 0.01367 -0.77648 D9 1.21870 0.00010 0.01108 0.00358 0.01466 1.23336 D10 -2.92740 -0.00003 0.01128 0.00244 0.01372 -2.91368 D11 -2.93859 0.00010 -0.00532 0.00820 0.00288 -2.93571 D12 -0.90235 0.00002 -0.00520 0.00800 0.00280 -0.89955 D13 1.24087 -0.00007 -0.00526 0.00515 -0.00011 1.24076 D14 1.20462 0.00008 -0.00547 0.00818 0.00271 1.20733 D15 -3.04233 0.00000 -0.00535 0.00798 0.00263 -3.03970 D16 -0.89911 -0.00009 -0.00541 0.00513 -0.00028 -0.89939 D17 -0.81433 0.00015 -0.00577 0.00952 0.00375 -0.81059 D18 1.22190 0.00008 -0.00565 0.00932 0.00367 1.22557 D19 -2.91807 -0.00002 -0.00571 0.00646 0.00076 -2.91731 D20 -0.97258 0.00000 -0.01982 -0.01239 -0.03222 -1.00480 D21 2.15005 0.00004 -0.02138 -0.01019 -0.03157 2.11848 D22 -3.07202 -0.00010 -0.01953 -0.01458 -0.03410 -3.10613 D23 0.05061 -0.00006 -0.02109 -0.01237 -0.03346 0.01715 D24 1.16348 -0.00017 -0.02002 -0.01547 -0.03550 1.12798 D25 -1.99708 -0.00014 -0.02158 -0.01327 -0.03485 -2.03192 D26 0.01281 -0.00003 0.00251 -0.00202 0.00049 0.01330 D27 -3.12942 -0.00004 0.00205 -0.00179 0.00026 -3.12916 D28 3.13472 0.00001 0.00089 0.00028 0.00117 3.13589 D29 -0.00751 0.00000 0.00043 0.00051 0.00094 -0.00657 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.061233 0.001800 NO RMS Displacement 0.018251 0.001200 NO Predicted change in Energy=-1.183273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485680 1.413351 0.068528 2 1 0 0.476502 1.742296 -0.086483 3 1 0 2.219711 2.188463 0.180851 4 6 0 1.824483 0.142095 0.122219 5 1 0 2.859014 -0.108697 0.284271 6 6 0 0.903969 -1.057906 0.014904 7 1 0 1.371161 -1.800741 -0.624173 8 1 0 0.824361 -1.505658 1.003327 9 6 0 -0.516476 -0.772215 -0.523999 10 1 0 -1.133793 -1.648358 -0.358381 11 1 0 -0.961341 0.041870 0.039157 12 6 0 -0.504229 -0.443845 -1.998701 13 1 0 0.107093 0.391658 -2.287119 14 6 0 -1.165027 -1.118738 -2.915443 15 1 0 -1.782142 -1.962809 -2.666519 16 1 0 -1.117587 -0.855144 -3.954961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072695 0.000000 3 H 1.073413 1.819151 0.000000 4 C 1.316724 2.102677 2.085009 0.000000 5 H 2.061363 3.039736 2.386702 1.076759 0.000000 6 C 2.539365 2.834455 3.506797 1.516201 2.189921 7 H 3.289883 3.693594 4.157144 2.130074 2.429401 8 H 3.135571 3.443530 4.033609 2.119361 2.570672 9 C 3.022650 2.738647 4.092572 2.594928 3.533764 10 H 4.051907 3.763444 5.124252 3.491146 4.327362 11 H 2.805304 2.230386 3.840185 2.788864 3.831169 12 C 3.417945 3.065554 4.370279 3.203830 4.078687 13 H 2.914349 2.608349 3.712484 2.969280 3.799404 14 C 4.726711 4.345474 5.655180 4.444576 5.239395 15 H 5.436690 5.048352 6.430817 5.021497 5.803897 16 H 5.302031 4.924726 6.124217 5.125784 5.860173 6 7 8 9 10 6 C 0.000000 7 H 1.085583 0.000000 8 H 1.088025 1.742073 0.000000 9 C 1.545866 2.151993 2.160673 0.000000 10 H 2.154171 2.523621 2.389346 1.084498 0.000000 11 H 2.165520 3.045618 2.552097 1.085258 1.744892 12 C 2.532726 2.692133 3.450329 1.510868 2.130224 13 H 2.834706 3.028180 3.865400 2.202732 3.069445 14 C 3.587670 3.485297 4.411817 2.501939 2.611520 15 H 3.901804 3.760421 4.524446 2.758590 2.418003 16 H 4.459555 4.264056 5.364601 3.484208 3.683048 11 12 13 14 15 11 H 0.000000 12 C 2.144234 0.000000 13 H 2.583692 1.074693 0.000000 14 C 3.180906 1.316263 2.072287 0.000000 15 H 3.465998 2.094348 3.042477 1.074826 0.000000 16 H 4.096587 2.091011 2.415792 1.073466 1.824455 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 -2.042845 -0.989694 0.236201 2 1 0 -1.414050 -1.344976 1.029339 3 1 0 -2.899631 -1.595358 0.009698 4 6 0 -1.797601 0.119023 -0.430404 5 1 0 -2.478282 0.411286 -1.211855 6 6 0 -0.655044 1.090283 -0.206608 7 1 0 -0.252979 1.385112 -1.170926 8 1 0 -1.066974 1.990138 0.245469 9 6 0 0.507621 0.573113 0.671143 10 1 0 1.148077 1.409789 0.927906 11 1 0 0.112101 0.177679 1.601186 12 6 0 1.325510 -0.479539 -0.039984 13 1 0 0.784523 -1.345931 -0.374143 14 6 0 2.616135 -0.381285 -0.279116 15 1 0 3.189859 0.471739 0.034637 16 1 0 3.154703 -1.150894 -0.798707 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3762456 1.9554414 1.7368083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1639430920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000964 0.000727 0.001208 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689614089 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.000029309 -0.000042850 -0.000156167 2 1 -0.000080204 -0.000048759 0.000054184 3 1 0.000008900 -0.000018203 0.000021153 4 6 -0.000218045 -0.000052594 -0.000075881 5 1 0.000002479 -0.000077868 0.000069015 6 6 0.000117649 0.000161284 0.000101770 7 1 0.000026982 -0.000003042 -0.000026384 8 1 -0.000043294 -0.000011939 0.000028751 9 6 0.000086570 -0.000124179 -0.000178164 10 1 0.000045581 -0.000025239 0.000006059 11 1 0.000045470 0.000110176 0.000035863 12 6 0.000011947 0.000193767 0.000283252 13 1 -0.000014280 0.000000644 -0.000100209 14 6 -0.000009416 -0.000067983 -0.000059090 15 1 0.000005992 0.000005270 0.000002208 16 1 -0.000015643 0.000001513 -0.000006359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283252 RMS 0.000087880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000352741 RMS 0.000080667 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.22D-05 DEPred=-1.18D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 1.1961D+00 2.6881D-01 Trust test= 1.03D+00 RLast= 8.96D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 -1 0 Eigenvalues --- 0.00158 0.00426 0.00870 0.01700 0.01732 Eigenvalues --- 0.03177 0.03197 0.03223 0.03444 0.03753 Eigenvalues --- 0.04161 0.05394 0.05549 0.09337 0.09915 Eigenvalues --- 0.12947 0.13515 0.15906 0.15994 0.16000 Eigenvalues --- 0.16007 0.16094 0.16147 0.21800 0.21910 Eigenvalues --- 0.22994 0.26010 0.28723 0.31133 0.34808 Eigenvalues --- 0.35049 0.35106 0.35178 0.35838 0.36331 Eigenvalues --- 0.36605 0.36721 0.36785 0.36832 0.38504 Eigenvalues --- 0.62926 0.63782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.90668168D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01622 -0.00396 -0.01226 Iteration 1 RMS(Cart)= 0.00272493 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02710 0.00005 -0.00001 0.00009 0.00009 2.02719 R2 2.02846 0.00000 0.00000 -0.00001 -0.00001 2.02844 R3 2.48825 -0.00009 0.00000 -0.00008 -0.00009 2.48816 R4 2.03478 0.00003 -0.00001 0.00006 0.00006 2.03484 R5 2.86520 -0.00035 0.00002 -0.00086 -0.00084 2.86436 R6 2.05146 0.00003 -0.00001 0.00008 0.00007 2.05153 R7 2.05607 0.00003 0.00000 0.00009 0.00009 2.05616 R8 2.92126 -0.00012 0.00005 -0.00029 -0.00024 2.92102 R9 2.04940 0.00000 0.00000 -0.00006 -0.00006 2.04934 R10 2.05084 0.00008 0.00000 0.00025 0.00025 2.05109 R11 2.85513 -0.00009 -0.00003 -0.00030 -0.00032 2.85480 R12 2.03087 0.00002 0.00000 -0.00001 -0.00002 2.03086 R13 2.48738 0.00008 -0.00001 0.00015 0.00014 2.48752 R14 2.03113 -0.00001 0.00000 -0.00002 -0.00002 2.03111 R15 2.02856 0.00001 0.00000 0.00002 0.00002 2.02857 A1 2.02308 0.00006 0.00000 0.00030 0.00030 2.02338 A2 2.14603 -0.00008 0.00001 -0.00039 -0.00039 2.14564 A3 2.11407 0.00002 0.00000 0.00009 0.00008 2.11416 A4 2.06943 0.00015 0.00000 0.00052 0.00052 2.06995 A5 2.22059 -0.00014 -0.00001 -0.00029 -0.00030 2.22028 A6 1.99283 0.00000 0.00001 -0.00025 -0.00023 1.99260 A7 1.89859 0.00004 0.00002 0.00005 0.00007 1.89866 A8 1.88160 0.00013 -0.00001 0.00045 0.00044 1.88204 A9 2.02224 -0.00025 0.00003 -0.00070 -0.00068 2.02157 A10 1.85948 -0.00002 0.00002 0.00026 0.00028 1.85977 A11 1.89302 0.00011 -0.00004 0.00046 0.00042 1.89344 A12 1.90236 0.00001 -0.00001 -0.00044 -0.00045 1.90190 A13 1.89705 -0.00008 0.00000 -0.00046 -0.00046 1.89658 A14 1.91176 -0.00009 -0.00003 -0.00057 -0.00060 1.91115 A15 1.95302 0.00019 -0.00002 0.00095 0.00093 1.95394 A16 1.86862 0.00007 0.00002 0.00039 0.00041 1.86903 A17 1.90631 -0.00001 0.00005 -0.00001 0.00004 1.90635 A18 1.92494 -0.00008 -0.00001 -0.00032 -0.00033 1.92461 A19 2.02142 0.00014 -0.00003 0.00087 0.00084 2.02226 A20 2.17037 -0.00009 0.00002 -0.00044 -0.00042 2.16996 A21 2.09125 -0.00006 0.00001 -0.00045 -0.00044 2.09081 A22 2.12892 -0.00001 -0.00001 -0.00006 -0.00007 2.12885 A23 2.12511 0.00002 0.00000 0.00009 0.00010 2.12520 A24 2.02916 0.00000 0.00001 -0.00003 -0.00002 2.02913 D1 -3.13817 0.00006 0.00006 0.00209 0.00215 -3.13602 D2 -0.02616 0.00005 0.00001 0.00136 0.00137 -0.02479 D3 0.00232 -0.00001 0.00005 -0.00025 -0.00021 0.00212 D4 3.11434 -0.00002 -0.00001 -0.00098 -0.00098 3.11335 D5 2.39359 -0.00005 0.00079 -0.00231 -0.00151 2.39208 D6 -1.87976 0.00002 0.00082 -0.00174 -0.00091 -1.88067 D7 0.25638 -0.00004 0.00082 -0.00245 -0.00163 0.25475 D8 -0.77648 -0.00005 0.00074 -0.00299 -0.00225 -0.77873 D9 1.23336 0.00002 0.00077 -0.00242 -0.00165 1.23171 D10 -2.91368 -0.00005 0.00077 -0.00313 -0.00237 -2.91605 D11 -2.93571 0.00000 -0.00021 -0.00167 -0.00188 -2.93758 D12 -0.89955 -0.00002 -0.00020 -0.00178 -0.00198 -0.90153 D13 1.24076 -0.00006 -0.00025 -0.00194 -0.00220 1.23856 D14 1.20733 0.00004 -0.00022 -0.00159 -0.00181 1.20552 D15 -3.03970 0.00002 -0.00021 -0.00170 -0.00192 -3.04161 D16 -0.89939 -0.00002 -0.00026 -0.00187 -0.00213 -0.90153 D17 -0.81059 -0.00001 -0.00022 -0.00192 -0.00213 -0.81272 D18 1.22557 -0.00002 -0.00021 -0.00203 -0.00224 1.22334 D19 -2.91731 -0.00006 -0.00026 -0.00219 -0.00245 -2.91976 D20 -1.00480 0.00001 -0.00148 -0.00156 -0.00304 -1.00784 D21 2.11848 0.00000 -0.00154 -0.00234 -0.00388 2.11460 D22 -3.10613 0.00000 -0.00149 -0.00158 -0.00308 -3.10920 D23 0.01715 -0.00001 -0.00156 -0.00236 -0.00391 0.01323 D24 1.12798 -0.00003 -0.00154 -0.00187 -0.00340 1.12458 D25 -2.03192 -0.00004 -0.00160 -0.00264 -0.00424 -2.03617 D26 0.01330 0.00000 0.00013 0.00020 0.00033 0.01363 D27 -3.12916 -0.00001 0.00010 0.00009 0.00019 -3.12897 D28 3.13589 0.00000 0.00006 -0.00059 -0.00052 3.13537 D29 -0.00657 -0.00001 0.00004 -0.00070 -0.00067 -0.00723 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.009199 0.001800 NO RMS Displacement 0.002726 0.001200 NO Predicted change in Energy=-1.265576D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485493 1.412131 0.065267 2 1 0 0.476105 1.740393 -0.090152 3 1 0 2.219181 2.187524 0.177831 4 6 0 1.824266 0.141029 0.121567 5 1 0 2.858426 -0.109994 0.285822 6 6 0 0.903803 -1.058555 0.015446 7 1 0 1.370713 -1.802064 -0.623116 8 1 0 0.823519 -1.505466 1.004246 9 6 0 -0.516389 -0.772055 -0.523328 10 1 0 -1.133445 -1.648521 -0.358653 11 1 0 -0.960797 0.041493 0.041215 12 6 0 -0.505173 -0.441381 -1.997347 13 1 0 0.103273 0.396361 -2.285319 14 6 0 -1.163353 -1.117835 -2.914927 15 1 0 -1.777274 -1.964483 -2.666895 16 1 0 -1.116967 -0.852957 -3.954176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072742 0.000000 3 H 1.073407 1.819356 0.000000 4 C 1.316677 2.102458 2.085010 0.000000 5 H 2.061663 3.039859 2.387234 1.076791 0.000000 6 C 2.538727 2.833406 3.506225 1.515755 2.189388 7 H 3.289088 3.692340 4.156708 2.129759 2.429518 8 H 3.135644 3.442964 4.033485 2.119330 2.569887 9 C 3.020703 2.735888 4.090730 2.593892 3.533047 10 H 4.050449 3.761314 5.122807 3.490151 4.326366 11 H 2.804205 2.228947 3.838798 2.788000 3.830045 12 C 3.413596 3.059483 4.366308 3.202387 4.078783 13 H 2.909910 2.600804 3.708428 2.969867 3.802371 14 C 4.722147 4.340120 5.650848 4.441948 5.237866 15 H 5.432484 5.044147 6.426762 5.017946 5.800636 16 H 5.297107 4.918742 6.119468 5.123528 5.859464 6 7 8 9 10 6 C 0.000000 7 H 1.085620 0.000000 8 H 1.088072 1.742326 0.000000 9 C 1.545738 2.152216 2.160261 0.000000 10 H 2.153692 2.522762 2.389072 1.084466 0.000000 11 H 2.165065 3.045650 2.550352 1.085389 1.745236 12 C 2.533269 2.694238 3.450689 1.510696 2.130077 13 H 2.837454 3.033545 3.867419 2.203131 3.069698 14 C 3.586605 3.484546 4.411104 2.501574 2.610950 15 H 3.899209 3.756759 4.522399 2.758005 2.417091 16 H 4.459112 4.264424 5.364438 3.483956 3.682523 11 12 13 14 15 11 H 0.000000 12 C 2.143944 0.000000 13 H 2.582815 1.074683 0.000000 14 C 3.181799 1.316337 2.072085 0.000000 15 H 3.467626 2.094367 3.042308 1.074817 0.000000 16 H 4.097264 2.091140 2.415546 1.073475 1.824441 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 -2.039675 -0.991001 0.235133 2 1 0 -1.409812 -1.345417 1.027874 3 1 0 -2.896336 -1.597187 0.009584 4 6 0 -1.796819 0.118844 -0.430377 5 1 0 -2.478963 0.411946 -1.210280 6 6 0 -0.655548 1.090897 -0.206486 7 1 0 -0.253796 1.386434 -1.170761 8 1 0 -1.067826 1.990214 0.246456 9 6 0 0.507039 0.573841 0.671210 10 1 0 1.147812 1.410630 0.926675 11 1 0 0.110993 0.179718 1.601738 12 6 0 1.324441 -0.480304 -0.037899 13 1 0 0.784397 -1.348668 -0.368412 14 6 0 2.614399 -0.380736 -0.280466 15 1 0 3.187393 0.474320 0.029032 16 1 0 3.153115 -1.151236 -0.798601 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3681749 1.9584320 1.7385882 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2084920640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000058 -0.000059 -0.000175 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689615404 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.000011256 0.000008414 0.000036385 2 1 -0.000001086 -0.000010640 -0.000021831 3 1 0.000003744 -0.000008426 -0.000031251 4 6 -0.000035374 -0.000026757 0.000051623 5 1 0.000011386 0.000001149 0.000002954 6 6 0.000015755 0.000085679 0.000000829 7 1 -0.000014471 -0.000003149 -0.000016146 8 1 0.000009471 -0.000007446 -0.000002734 9 6 -0.000009129 -0.000050094 -0.000044416 10 1 -0.000020949 -0.000001751 -0.000001138 11 1 0.000020254 -0.000002368 0.000015425 12 6 0.000056032 0.000020446 0.000057348 13 1 -0.000028483 0.000005893 -0.000035244 14 6 -0.000006441 -0.000016378 -0.000013972 15 1 -0.000006068 0.000002937 0.000000194 16 1 -0.000005894 0.000002492 0.000001974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085679 RMS 0.000025561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058918 RMS 0.000017413 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.32D-06 DEPred=-1.27D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 1.1961D+00 3.6882D-02 Trust test= 1.04D+00 RLast= 1.23D-02 DXMaxT set to 7.11D-01 ITU= 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00172 0.00400 0.00782 0.01707 0.01755 Eigenvalues --- 0.03164 0.03196 0.03240 0.03652 0.03890 Eigenvalues --- 0.04168 0.05389 0.05620 0.09335 0.09899 Eigenvalues --- 0.12864 0.13738 0.15262 0.15986 0.16000 Eigenvalues --- 0.16019 0.16085 0.16186 0.21167 0.22013 Eigenvalues --- 0.22675 0.26460 0.28822 0.31155 0.34961 Eigenvalues --- 0.35072 0.35107 0.35463 0.35895 0.36325 Eigenvalues --- 0.36607 0.36737 0.36824 0.36837 0.39438 Eigenvalues --- 0.62789 0.63874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-7.19214882D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07326 -0.00877 -0.10836 0.04388 Iteration 1 RMS(Cart)= 0.00186547 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02719 0.00000 0.00000 0.00000 0.00000 2.02719 R2 2.02844 -0.00001 0.00001 -0.00003 -0.00002 2.02842 R3 2.48816 -0.00001 -0.00003 0.00000 -0.00003 2.48813 R4 2.03484 0.00001 0.00003 0.00001 0.00004 2.03488 R5 2.86436 -0.00003 -0.00015 -0.00010 -0.00025 2.86411 R6 2.05153 0.00001 0.00002 0.00004 0.00005 2.05158 R7 2.05616 0.00000 0.00005 -0.00004 0.00000 2.05616 R8 2.92102 0.00000 -0.00012 0.00008 -0.00004 2.92098 R9 2.04934 0.00001 0.00000 0.00002 0.00002 2.04936 R10 2.05109 0.00000 0.00007 -0.00002 0.00005 2.05114 R11 2.85480 -0.00001 -0.00007 0.00001 -0.00006 2.85475 R12 2.03086 0.00000 0.00001 -0.00001 0.00000 2.03086 R13 2.48752 0.00002 0.00003 0.00003 0.00006 2.48758 R14 2.03111 0.00000 0.00001 -0.00001 0.00000 2.03111 R15 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 A1 2.02338 0.00001 0.00010 0.00003 0.00013 2.02351 A2 2.14564 -0.00001 -0.00009 -0.00004 -0.00013 2.14551 A3 2.11416 0.00000 0.00000 0.00001 0.00000 2.11416 A4 2.06995 -0.00001 0.00011 -0.00007 0.00004 2.06999 A5 2.22028 0.00000 0.00001 0.00003 0.00004 2.22032 A6 1.99260 0.00000 -0.00012 0.00006 -0.00006 1.99254 A7 1.89866 0.00000 -0.00011 0.00010 0.00000 1.89866 A8 1.88204 -0.00002 0.00021 -0.00020 0.00002 1.88206 A9 2.02157 0.00005 0.00007 0.00015 0.00022 2.02178 A10 1.85977 0.00001 0.00000 -0.00007 -0.00007 1.85970 A11 1.89344 -0.00002 0.00009 -0.00014 -0.00004 1.89340 A12 1.90190 -0.00001 -0.00028 0.00014 -0.00014 1.90177 A13 1.89658 0.00000 -0.00006 0.00017 0.00011 1.89670 A14 1.91115 -0.00004 -0.00023 -0.00024 -0.00047 1.91069 A15 1.95394 0.00005 0.00035 0.00016 0.00051 1.95445 A16 1.86903 0.00001 0.00011 -0.00014 -0.00003 1.86899 A17 1.90635 -0.00002 0.00004 -0.00008 -0.00004 1.90631 A18 1.92461 0.00000 -0.00021 0.00011 -0.00010 1.92451 A19 2.02226 0.00006 0.00022 0.00025 0.00047 2.02273 A20 2.16996 -0.00004 -0.00013 -0.00006 -0.00019 2.16977 A21 2.09081 -0.00002 -0.00008 -0.00019 -0.00027 2.09054 A22 2.12885 0.00000 0.00001 -0.00003 -0.00001 2.12884 A23 2.12520 0.00000 -0.00001 0.00004 0.00003 2.12523 A24 2.02913 0.00000 -0.00001 -0.00001 -0.00001 2.02912 D1 -3.13602 -0.00003 -0.00014 -0.00054 -0.00068 -3.13671 D2 -0.02479 -0.00001 0.00005 0.00035 0.00040 -0.02438 D3 0.00212 0.00002 -0.00003 0.00035 0.00032 0.00244 D4 3.11335 0.00004 0.00016 0.00124 0.00140 3.11476 D5 2.39208 -0.00002 -0.00133 -0.00250 -0.00383 2.38825 D6 -1.88067 -0.00002 -0.00127 -0.00263 -0.00391 -1.88458 D7 0.25475 -0.00002 -0.00142 -0.00250 -0.00392 0.25083 D8 -0.77873 0.00000 -0.00114 -0.00164 -0.00279 -0.78151 D9 1.23171 -0.00001 -0.00108 -0.00178 -0.00286 1.22885 D10 -2.91605 0.00000 -0.00123 -0.00165 -0.00288 -2.91893 D11 -2.93758 0.00001 0.00096 0.00002 0.00098 -2.93660 D12 -0.90153 0.00000 0.00093 -0.00018 0.00075 -0.90078 D13 1.23856 0.00000 0.00074 -0.00010 0.00064 1.23920 D14 1.20552 0.00000 0.00098 -0.00011 0.00087 1.20639 D15 -3.04161 -0.00001 0.00095 -0.00032 0.00063 -3.04098 D16 -0.90153 -0.00001 0.00076 -0.00023 0.00052 -0.90100 D17 -0.81272 0.00001 0.00108 -0.00003 0.00105 -0.81167 D18 1.22334 0.00000 0.00105 -0.00023 0.00081 1.22415 D19 -2.91976 0.00001 0.00085 -0.00015 0.00071 -2.91906 D20 -1.00784 0.00000 0.00111 -0.00076 0.00035 -1.00749 D21 2.11460 0.00002 0.00136 -0.00027 0.00110 2.11570 D22 -3.10920 -0.00002 0.00094 -0.00103 -0.00009 -3.10930 D23 0.01323 0.00000 0.00119 -0.00053 0.00065 0.01389 D24 1.12458 -0.00001 0.00091 -0.00088 0.00003 1.12461 D25 -2.03617 0.00000 0.00116 -0.00038 0.00078 -2.03539 D26 0.01363 0.00000 -0.00038 0.00006 -0.00032 0.01332 D27 -3.12897 -0.00001 -0.00032 -0.00037 -0.00069 -3.12966 D28 3.13537 0.00001 -0.00012 0.00058 0.00047 3.13583 D29 -0.00723 0.00000 -0.00006 0.00015 0.00009 -0.00714 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.009104 0.001800 NO RMS Displacement 0.001865 0.001200 NO Predicted change in Energy=-2.422805D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485443 1.412012 0.064200 2 1 0 0.476474 1.739804 -0.094886 3 1 0 2.218822 2.187637 0.177059 4 6 0 1.824166 0.141044 0.123392 5 1 0 2.857941 -0.109683 0.290640 6 6 0 0.904363 -1.058730 0.015619 7 1 0 1.371941 -1.801421 -0.623453 8 1 0 0.823814 -1.506713 1.003915 9 6 0 -0.515777 -0.772621 -0.523445 10 1 0 -1.132708 -1.649233 -0.359023 11 1 0 -0.960238 0.040648 0.041509 12 6 0 -0.505040 -0.441289 -1.997289 13 1 0 0.103029 0.396632 -2.285536 14 6 0 -1.164096 -1.117140 -2.914733 15 1 0 -1.778082 -1.963722 -2.666637 16 1 0 -1.118670 -0.851606 -3.953854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072741 0.000000 3 H 1.073394 1.819418 0.000000 4 C 1.316661 2.102368 2.084987 0.000000 5 H 2.061694 3.039838 2.387268 1.076813 0.000000 6 C 2.538618 2.833213 3.506103 1.515622 2.189245 7 H 3.288146 3.690735 4.155792 2.129662 2.430173 8 H 3.136841 3.444980 4.034595 2.119228 2.568682 9 C 3.020402 2.735052 4.090460 2.593938 3.533298 10 H 4.050315 3.760959 5.122666 3.490118 4.326379 11 H 2.804017 2.229322 3.838536 2.787417 3.829250 12 C 3.412695 3.056089 4.365600 3.203374 4.080959 13 H 2.909180 2.596637 3.707918 2.971629 3.805598 14 C 4.721303 4.336489 5.650208 4.443303 5.240817 15 H 5.431726 5.041135 6.426168 5.019014 5.803073 16 H 5.296237 4.914421 6.118847 5.125386 5.863413 6 7 8 9 10 6 C 0.000000 7 H 1.085649 0.000000 8 H 1.088074 1.742303 0.000000 9 C 1.545718 2.152187 2.160144 0.000000 10 H 2.153766 2.523163 2.388701 1.084475 0.000000 11 H 2.164726 3.045399 2.550176 1.085415 1.745242 12 C 2.533663 2.694521 3.450827 1.510666 2.130026 13 H 2.838227 3.033826 3.868171 2.203416 3.069864 14 C 3.587324 3.485640 4.411276 2.501453 2.610701 15 H 3.899874 3.758136 4.522353 2.757790 2.416711 16 H 4.460076 4.265778 5.364875 3.483881 3.682285 11 12 13 14 15 11 H 0.000000 12 C 2.143867 0.000000 13 H 2.583099 1.074684 0.000000 14 C 3.181414 1.316370 2.071955 0.000000 15 H 3.467048 2.094389 3.042218 1.074818 0.000000 16 H 4.096846 2.091184 2.415353 1.073474 1.824433 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 -2.038436 -0.992239 0.234671 2 1 0 -1.406010 -1.348186 1.024679 3 1 0 -2.895031 -1.598681 0.009615 4 6 0 -1.797968 0.119260 -0.428911 5 1 0 -2.482171 0.413668 -1.206546 6 6 0 -0.656247 1.090912 -0.206478 7 1 0 -0.255215 1.385865 -1.171263 8 1 0 -1.067798 1.990628 0.246337 9 6 0 0.506995 0.574177 0.670504 10 1 0 1.147693 1.411094 0.925774 11 1 0 0.111145 0.180135 1.601181 12 6 0 1.324529 -0.479984 -0.038364 13 1 0 0.785048 -1.348730 -0.368801 14 6 0 2.614650 -0.380376 -0.280224 15 1 0 3.187410 0.474760 0.029490 16 1 0 3.153791 -1.151053 -0.797650 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3687464 1.9586466 1.7381961 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2090251406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 -0.000090 -0.000150 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689615664 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -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 0.000009826 0.000010712 -0.000021662 2 1 0.000005050 0.000006829 0.000006266 3 1 -0.000004689 0.000001986 0.000013631 4 6 0.000006384 -0.000007970 -0.000020282 5 1 -0.000004323 0.000005504 0.000017280 6 6 -0.000011540 -0.000012992 -0.000002160 7 1 0.000001369 0.000001668 -0.000005470 8 1 0.000008586 -0.000008961 -0.000003810 9 6 -0.000005045 0.000027844 0.000023599 10 1 -0.000001691 -0.000000858 -0.000005382 11 1 -0.000007494 -0.000009752 0.000000426 12 6 0.000000703 -0.000001330 -0.000010808 13 1 -0.000000259 -0.000008315 0.000001330 14 6 -0.000007997 0.000004323 0.000008536 15 1 0.000004031 -0.000004788 -0.000002161 16 1 0.000007089 -0.000003899 0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027844 RMS 0.000009546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027775 RMS 0.000009076 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.59D-07 DEPred=-2.42D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.06D-03 DXMaxT set to 7.11D-01 ITU= 0 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00165 0.00279 0.00751 0.01708 0.01930 Eigenvalues --- 0.03185 0.03204 0.03361 0.03690 0.03915 Eigenvalues --- 0.04731 0.05446 0.05618 0.09360 0.09951 Eigenvalues --- 0.12898 0.13781 0.15432 0.16000 0.16002 Eigenvalues --- 0.16019 0.16139 0.16200 0.21409 0.22134 Eigenvalues --- 0.23786 0.26393 0.28856 0.31150 0.35006 Eigenvalues --- 0.35076 0.35110 0.35512 0.36025 0.36325 Eigenvalues --- 0.36608 0.36772 0.36833 0.36873 0.41319 Eigenvalues --- 0.62888 0.64275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.56679823D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94194 0.10707 -0.03808 -0.02529 0.01437 Iteration 1 RMS(Cart)= 0.00078335 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02719 0.00000 0.00001 -0.00001 0.00000 2.02719 R2 2.02842 0.00000 0.00000 -0.00001 0.00000 2.02842 R3 2.48813 0.00002 -0.00001 0.00001 0.00000 2.48813 R4 2.03488 0.00000 0.00001 0.00000 0.00001 2.03489 R5 2.86411 0.00002 -0.00005 0.00000 -0.00006 2.86406 R6 2.05158 0.00000 0.00001 0.00001 0.00002 2.05160 R7 2.05616 0.00000 0.00001 -0.00001 0.00001 2.05617 R8 2.92098 0.00000 -0.00005 0.00003 -0.00002 2.92096 R9 2.04936 0.00000 0.00000 0.00001 0.00001 2.04937 R10 2.05114 0.00000 0.00002 -0.00001 0.00001 2.05115 R11 2.85475 0.00000 -0.00001 -0.00001 -0.00002 2.85472 R12 2.03086 -0.00001 0.00000 -0.00001 -0.00001 2.03085 R13 2.48758 0.00000 0.00001 0.00000 0.00001 2.48759 R14 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R15 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 A1 2.02351 -0.00001 0.00003 -0.00002 0.00000 2.02352 A2 2.14551 0.00001 -0.00003 0.00003 0.00000 2.14551 A3 2.11416 0.00000 0.00000 -0.00001 -0.00001 2.11415 A4 2.06999 -0.00002 0.00004 -0.00007 -0.00003 2.06997 A5 2.22032 0.00003 -0.00001 0.00008 0.00007 2.22040 A6 1.99254 -0.00001 -0.00004 -0.00002 -0.00006 1.99248 A7 1.89866 -0.00001 -0.00003 -0.00002 -0.00004 1.89861 A8 1.88206 -0.00001 0.00007 -0.00005 0.00001 1.88207 A9 2.02178 0.00002 -0.00002 0.00010 0.00008 2.02186 A10 1.85970 0.00000 0.00001 -0.00005 -0.00004 1.85965 A11 1.89340 -0.00001 0.00005 -0.00005 0.00000 1.89340 A12 1.90177 0.00000 -0.00007 0.00005 -0.00002 1.90175 A13 1.89670 0.00000 -0.00003 0.00000 -0.00004 1.89666 A14 1.91069 0.00001 -0.00004 0.00005 0.00001 1.91070 A15 1.95445 -0.00002 0.00009 -0.00005 0.00005 1.95450 A16 1.86899 -0.00001 0.00004 -0.00004 0.00000 1.86899 A17 1.90631 0.00000 0.00000 -0.00008 -0.00009 1.90622 A18 1.92451 0.00001 -0.00005 0.00012 0.00007 1.92458 A19 2.02273 0.00000 0.00006 0.00007 0.00013 2.02287 A20 2.16977 -0.00001 -0.00004 -0.00004 -0.00008 2.16969 A21 2.09054 0.00000 -0.00002 -0.00004 -0.00006 2.09048 A22 2.12884 0.00000 0.00000 0.00001 0.00001 2.12885 A23 2.12523 0.00000 0.00000 -0.00001 -0.00001 2.12522 A24 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 D1 -3.13671 0.00001 0.00005 0.00023 0.00028 -3.13642 D2 -0.02438 0.00000 0.00003 -0.00002 0.00001 -0.02438 D3 0.00244 -0.00001 -0.00005 0.00001 -0.00004 0.00240 D4 3.11476 -0.00002 -0.00007 -0.00024 -0.00031 3.11445 D5 2.38825 0.00000 -0.00039 -0.00124 -0.00163 2.38662 D6 -1.88458 0.00000 -0.00036 -0.00134 -0.00170 -1.88627 D7 0.25083 0.00000 -0.00041 -0.00124 -0.00166 0.24917 D8 -0.78151 -0.00001 -0.00041 -0.00148 -0.00189 -0.78340 D9 1.22885 -0.00001 -0.00038 -0.00158 -0.00196 1.22689 D10 -2.91893 -0.00001 -0.00043 -0.00148 -0.00192 -2.92085 D11 -2.93660 0.00000 0.00018 0.00047 0.00065 -2.93595 D12 -0.90078 0.00000 0.00018 0.00044 0.00063 -0.90016 D13 1.23920 0.00001 0.00015 0.00060 0.00075 1.23995 D14 1.20639 -0.00001 0.00020 0.00045 0.00065 1.20703 D15 -3.04098 0.00000 0.00020 0.00043 0.00063 -3.04036 D16 -0.90100 0.00001 0.00017 0.00059 0.00075 -0.90025 D17 -0.81167 0.00000 0.00020 0.00051 0.00071 -0.81096 D18 1.22415 0.00000 0.00020 0.00048 0.00069 1.22484 D19 -2.91906 0.00001 0.00017 0.00064 0.00081 -2.91824 D20 -1.00749 -0.00001 0.00060 -0.00070 -0.00010 -1.00759 D21 2.11570 -0.00001 0.00061 -0.00085 -0.00024 2.11545 D22 -3.10930 0.00000 0.00058 -0.00061 -0.00002 -3.10932 D23 0.01389 0.00000 0.00059 -0.00076 -0.00017 0.01372 D24 1.12461 0.00001 0.00057 -0.00058 -0.00001 1.12460 D25 -2.03539 0.00000 0.00058 -0.00073 -0.00015 -2.03553 D26 0.01332 0.00000 -0.00010 0.00003 -0.00007 0.01325 D27 -3.12966 0.00001 -0.00006 0.00025 0.00018 -3.12948 D28 3.13583 -0.00001 -0.00009 -0.00012 -0.00021 3.13562 D29 -0.00714 0.00000 -0.00005 0.00009 0.00004 -0.00711 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004049 0.001800 NO RMS Displacement 0.000783 0.001200 YES Predicted change in Energy=-5.580162D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485624 1.412045 0.063913 2 1 0 0.476884 1.739872 -0.096539 3 1 0 2.218878 2.187640 0.177767 4 6 0 1.824175 0.141066 0.123894 5 1 0 2.857685 -0.109667 0.292782 6 6 0 0.904522 -1.058714 0.015305 7 1 0 1.372214 -1.800885 -0.624306 8 1 0 0.824090 -1.507448 1.003273 9 6 0 -0.515690 -0.772504 -0.523482 10 1 0 -1.132597 -1.649131 -0.359015 11 1 0 -0.960042 0.040719 0.041636 12 6 0 -0.505281 -0.441173 -1.997317 13 1 0 0.102656 0.396746 -2.285831 14 6 0 -1.164429 -1.117204 -2.914569 15 1 0 -1.778160 -1.963923 -2.666300 16 1 0 -1.119152 -0.851819 -3.953732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072740 0.000000 3 H 1.073392 1.819418 0.000000 4 C 1.316664 2.102371 2.084984 0.000000 5 H 2.061684 3.039832 2.387241 1.076817 0.000000 6 C 2.538640 2.833278 3.506100 1.515593 2.189184 7 H 3.287770 3.690138 4.155537 2.129611 2.430616 8 H 3.137430 3.446045 4.034918 2.119216 2.567898 9 C 3.020355 2.734870 4.090484 2.593968 3.533454 10 H 4.050277 3.760939 5.122629 3.490057 4.326330 11 H 2.803982 2.229567 3.838402 2.787238 3.828933 12 C 3.412740 3.055252 4.366084 3.203888 4.082155 13 H 2.909422 2.595580 3.708775 2.972503 3.807347 14 C 4.721359 4.335676 5.650778 4.443787 5.242101 15 H 5.431713 5.040535 6.426546 5.019260 5.803920 16 H 5.296359 4.913465 6.119643 5.126014 5.865058 6 7 8 9 10 6 C 0.000000 7 H 1.085660 0.000000 8 H 1.088077 1.742286 0.000000 9 C 1.545707 2.152189 2.160123 0.000000 10 H 2.153732 2.523388 2.388415 1.084481 0.000000 11 H 2.164728 3.045391 2.550430 1.085421 1.745247 12 C 2.533683 2.694247 3.450755 1.510655 2.129958 13 H 2.838412 3.033485 3.868415 2.203491 3.069867 14 C 3.587219 3.485295 4.410894 2.501395 2.610520 15 H 3.899640 3.757815 4.521708 2.757713 2.416487 16 H 4.459969 4.265292 5.364508 3.483831 3.682103 11 12 13 14 15 11 H 0.000000 12 C 2.143911 0.000000 13 H 2.583251 1.074680 0.000000 14 C 3.181462 1.316375 2.071921 0.000000 15 H 3.467106 2.094403 3.042200 1.074819 0.000000 16 H 4.096939 2.091179 2.415289 1.073471 1.824431 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 -2.038351 -0.992485 0.234254 2 1 0 -1.405138 -1.349383 1.023200 3 1 0 -2.895506 -1.598329 0.009736 4 6 0 -1.798340 0.119620 -0.428483 5 1 0 -2.483495 0.415095 -1.204880 6 6 0 -0.656182 1.090803 -0.206443 7 1 0 -0.255158 1.385295 -1.171384 8 1 0 -1.067278 1.990859 0.246118 9 6 0 0.506960 0.573905 0.670555 10 1 0 1.147629 1.410797 0.926001 11 1 0 0.111028 0.179730 1.601147 12 6 0 1.324662 -0.480047 -0.038409 13 1 0 0.785426 -1.348847 -0.369087 14 6 0 2.614770 -0.380104 -0.280227 15 1 0 3.187318 0.475160 0.029528 16 1 0 3.154064 -1.150529 -0.797864 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3700822 1.9585143 1.7380214 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2079599815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 -0.000017 -0.000011 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689615730 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 0.000001833 0.000003995 -0.000002362 2 1 0.000006341 0.000006801 -0.000000785 3 1 -0.000001741 0.000003017 0.000000154 4 6 0.000005526 0.000003515 0.000010451 5 1 -0.000002559 0.000003739 0.000001644 6 6 -0.000008182 -0.000023284 -0.000016049 7 1 -0.000001695 -0.000002054 -0.000003168 8 1 0.000011962 0.000001285 -0.000003060 9 6 -0.000011368 0.000024636 0.000030525 10 1 -0.000001321 0.000002813 -0.000004062 11 1 -0.000003741 -0.000010651 -0.000002215 12 6 -0.000004019 -0.000013658 -0.000023750 13 1 0.000000852 -0.000000024 0.000009734 14 6 0.000008695 -0.000002430 0.000003867 15 1 -0.000001599 0.000002419 0.000000008 16 1 0.000001015 -0.000000120 -0.000000931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030525 RMS 0.000009279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031769 RMS 0.000007834 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -6.63D-08 DEPred=-5.58D-08 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.92D-03 DXMaxT set to 7.11D-01 ITU= 0 0 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00156 0.00209 0.00761 0.01721 0.01958 Eigenvalues --- 0.03183 0.03219 0.03367 0.03741 0.03994 Eigenvalues --- 0.04755 0.05413 0.05614 0.09337 0.09938 Eigenvalues --- 0.13004 0.13848 0.15960 0.15995 0.16000 Eigenvalues --- 0.16063 0.16162 0.16233 0.21841 0.22271 Eigenvalues --- 0.23997 0.26738 0.28858 0.31269 0.35011 Eigenvalues --- 0.35075 0.35139 0.35438 0.35966 0.36340 Eigenvalues --- 0.36616 0.36758 0.36804 0.36843 0.39537 Eigenvalues --- 0.62933 0.63820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.15058496D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.51691 -0.48953 -0.07584 0.04729 0.00118 Iteration 1 RMS(Cart)= 0.00058967 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02719 0.00000 0.00000 0.00000 -0.00001 2.02718 R2 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R3 2.48813 0.00001 0.00001 0.00001 0.00001 2.48815 R4 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R5 2.86406 0.00002 0.00001 0.00001 0.00001 2.86407 R6 2.05160 0.00000 0.00001 0.00001 0.00002 2.05162 R7 2.05617 0.00000 0.00000 -0.00001 -0.00001 2.05616 R8 2.92096 0.00001 0.00000 0.00000 0.00000 2.92096 R9 2.04937 0.00000 0.00001 -0.00001 0.00000 2.04937 R10 2.05115 -0.00001 -0.00001 -0.00001 -0.00001 2.05113 R11 2.85472 0.00001 0.00000 0.00001 0.00001 2.85474 R12 2.03085 0.00000 0.00000 0.00000 -0.00001 2.03084 R13 2.48759 -0.00001 0.00000 0.00000 0.00000 2.48759 R14 2.03111 0.00000 0.00000 -0.00001 0.00000 2.03111 R15 2.02857 0.00000 0.00000 0.00001 0.00000 2.02857 A1 2.02352 -0.00001 -0.00001 -0.00003 -0.00004 2.02348 A2 2.14551 0.00001 0.00002 0.00003 0.00005 2.14556 A3 2.11415 0.00000 -0.00001 0.00000 -0.00001 2.11415 A4 2.06997 -0.00001 -0.00004 -0.00001 -0.00005 2.06992 A5 2.22040 0.00002 0.00005 0.00005 0.00011 2.22050 A6 1.99248 -0.00001 -0.00002 -0.00004 -0.00006 1.99243 A7 1.89861 0.00000 -0.00003 0.00004 0.00002 1.89863 A8 1.88207 -0.00001 -0.00001 -0.00007 -0.00008 1.88199 A9 2.02186 0.00001 0.00008 -0.00004 0.00004 2.02190 A10 1.85965 0.00000 -0.00004 0.00001 -0.00003 1.85963 A11 1.89340 -0.00001 -0.00002 0.00000 -0.00001 1.89339 A12 1.90175 0.00001 0.00001 0.00005 0.00006 1.90181 A13 1.89666 0.00001 0.00001 -0.00002 -0.00001 1.89665 A14 1.91070 0.00001 0.00002 0.00007 0.00009 1.91079 A15 1.95450 -0.00003 -0.00001 -0.00012 -0.00013 1.95437 A16 1.86899 -0.00001 -0.00002 0.00003 0.00001 1.86899 A17 1.90622 0.00000 -0.00005 -0.00003 -0.00008 1.90614 A18 1.92458 0.00001 0.00005 0.00007 0.00012 1.92470 A19 2.02287 -0.00001 0.00004 -0.00006 -0.00002 2.02285 A20 2.16969 0.00001 -0.00003 0.00003 0.00000 2.16970 A21 2.09048 0.00001 -0.00002 0.00002 0.00001 2.09049 A22 2.12885 0.00000 0.00001 -0.00001 0.00000 2.12885 A23 2.12522 0.00000 -0.00001 0.00001 0.00000 2.12521 A24 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 D1 -3.13642 0.00000 0.00002 -0.00006 -0.00004 -3.13646 D2 -0.02438 0.00000 -0.00005 0.00012 0.00007 -0.02431 D3 0.00240 0.00000 0.00000 -0.00003 -0.00004 0.00236 D4 3.11445 0.00000 -0.00008 0.00015 0.00007 3.11452 D5 2.38662 0.00000 -0.00089 -0.00049 -0.00138 2.38524 D6 -1.88627 -0.00001 -0.00096 -0.00049 -0.00145 -1.88772 D7 0.24917 0.00000 -0.00090 -0.00050 -0.00140 0.24777 D8 -0.78340 0.00000 -0.00096 -0.00031 -0.00128 -0.78468 D9 1.22689 -0.00001 -0.00103 -0.00032 -0.00134 1.22555 D10 -2.92085 0.00000 -0.00097 -0.00033 -0.00130 -2.92215 D11 -2.93595 0.00000 0.00045 0.00006 0.00051 -2.93544 D12 -0.90016 0.00000 0.00044 0.00013 0.00056 -0.89959 D13 1.23995 0.00001 0.00051 0.00019 0.00070 1.24065 D14 1.20703 0.00000 0.00044 0.00003 0.00047 1.20751 D15 -3.04036 0.00000 0.00043 0.00009 0.00053 -3.03983 D16 -0.90025 0.00000 0.00051 0.00015 0.00066 -0.89959 D17 -0.81096 0.00000 0.00049 -0.00002 0.00048 -0.81048 D18 1.22484 0.00000 0.00048 0.00005 0.00053 1.22537 D19 -2.91824 0.00000 0.00056 0.00011 0.00067 -2.91758 D20 -1.00759 0.00000 0.00014 -0.00067 -0.00053 -1.00812 D21 2.11545 -0.00001 0.00013 -0.00084 -0.00071 2.11474 D22 -3.10932 0.00000 0.00017 -0.00055 -0.00038 -3.10970 D23 0.01372 0.00000 0.00016 -0.00072 -0.00056 0.01316 D24 1.12460 0.00000 0.00020 -0.00062 -0.00041 1.12419 D25 -2.03553 0.00000 0.00019 -0.00079 -0.00059 -2.03613 D26 0.01325 0.00000 -0.00006 0.00025 0.00019 0.01344 D27 -3.12948 0.00000 0.00007 0.00005 0.00012 -3.12936 D28 3.13562 0.00000 -0.00007 0.00008 0.00001 3.13563 D29 -0.00711 0.00000 0.00005 -0.00012 -0.00007 -0.00718 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002430 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-2.349605D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485799 1.412065 0.063724 2 1 0 0.477266 1.740048 -0.097684 3 1 0 2.219066 2.187574 0.178079 4 6 0 1.824119 0.141043 0.124248 5 1 0 2.857460 -0.109755 0.294068 6 6 0 0.904527 -1.058733 0.015008 7 1 0 1.372172 -1.800476 -0.625154 8 1 0 0.824374 -1.508089 1.002711 9 6 0 -0.515803 -0.772324 -0.523362 10 1 0 -1.132719 -1.648942 -0.358889 11 1 0 -0.960013 0.040852 0.041919 12 6 0 -0.505583 -0.441004 -1.997210 13 1 0 0.102048 0.397126 -2.285745 14 6 0 -1.164377 -1.117390 -2.914451 15 1 0 -1.777797 -1.964323 -2.666153 16 1 0 -1.119161 -0.852052 -3.953631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072736 0.000000 3 H 1.073393 1.819394 0.000000 4 C 1.316671 2.102400 2.084987 0.000000 5 H 2.061662 3.039830 2.387199 1.076816 0.000000 6 C 2.538719 2.833448 3.506154 1.515601 2.189151 7 H 3.287535 3.689768 4.155353 2.129637 2.430964 8 H 3.137910 3.446991 4.035233 2.119156 2.567285 9 C 3.020370 2.734849 4.090541 2.594008 3.533568 10 H 4.050309 3.761055 5.122661 3.490037 4.326313 11 H 2.804050 2.229916 3.838424 2.787151 3.828755 12 C 3.412757 3.054697 4.366350 3.204196 4.082859 13 H 2.909446 2.594579 3.709165 2.973075 3.808499 14 C 4.721345 4.335218 5.651037 4.443923 5.242623 15 H 5.431693 5.040308 6.426728 5.019234 5.804132 16 H 5.296336 4.912828 6.119976 5.126229 5.865788 6 7 8 9 10 6 C 0.000000 7 H 1.085670 0.000000 8 H 1.088073 1.742273 0.000000 9 C 1.545708 2.152187 2.160168 0.000000 10 H 2.153722 2.523556 2.388306 1.084479 0.000000 11 H 2.164792 3.045417 2.550760 1.085413 1.745245 12 C 2.533578 2.693819 3.450649 1.510663 2.129908 13 H 2.838479 3.033189 3.868533 2.203485 3.069824 14 C 3.586855 3.484475 4.410434 2.501404 2.610449 15 H 3.899177 3.756971 4.521063 2.757724 2.416414 16 H 4.459610 4.264388 5.364050 3.483839 3.682035 11 12 13 14 15 11 H 0.000000 12 C 2.144001 0.000000 13 H 2.583201 1.074677 0.000000 14 C 3.181731 1.316373 2.071922 0.000000 15 H 3.467442 2.094401 3.042199 1.074818 0.000000 16 H 4.097197 2.091177 2.415292 1.073473 1.824431 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 -2.038376 -0.992560 0.233905 2 1 0 -1.404730 -1.350227 1.022150 3 1 0 -2.895860 -1.598005 0.009564 4 6 0 -1.798529 0.119953 -0.428222 5 1 0 -2.484162 0.416107 -1.203935 6 6 0 -0.655947 1.090718 -0.206483 7 1 0 -0.254722 1.384678 -1.171514 8 1 0 -1.066763 1.991114 0.245645 9 6 0 0.506931 0.573702 0.670798 10 1 0 1.147636 1.410531 0.926357 11 1 0 0.110830 0.179536 1.601313 12 6 0 1.324708 -0.480176 -0.038206 13 1 0 0.785562 -1.349098 -0.368699 14 6 0 2.614715 -0.379939 -0.280432 15 1 0 3.187166 0.475456 0.029134 16 1 0 3.154034 -1.150279 -0.798173 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3704780 1.9584923 1.7379981 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2076536488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 -0.000004 0.000015 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689615757 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 0.000000121 -0.000005301 -0.000000086 2 1 0.000001212 0.000002220 0.000000557 3 1 -0.000000099 0.000000708 0.000000258 4 6 0.000004125 0.000007698 -0.000002421 5 1 0.000000116 0.000000788 0.000001276 6 6 -0.000003138 -0.000007607 -0.000000069 7 1 -0.000000696 0.000002858 0.000000188 8 1 0.000003916 0.000000174 -0.000000124 9 6 -0.000007287 0.000001634 0.000012999 10 1 -0.000002015 0.000001284 0.000000496 11 1 0.000002471 -0.000004352 -0.000003522 12 6 -0.000002742 -0.000006582 -0.000016994 13 1 0.000000737 0.000002613 0.000004408 14 6 0.000001373 0.000005112 0.000002723 15 1 -0.000000287 0.000000220 0.000000625 16 1 0.000002194 -0.000001466 -0.000000313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016994 RMS 0.000004304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010641 RMS 0.000002963 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -2.70D-08 DEPred=-2.35D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.99D-03 DXMaxT set to 7.11D-01 ITU= 0 0 0 1 1 1 1 1 1 -1 0 Eigenvalues --- 0.00155 0.00200 0.00769 0.01720 0.01967 Eigenvalues --- 0.03150 0.03236 0.03390 0.03787 0.04057 Eigenvalues --- 0.04818 0.05396 0.05724 0.09351 0.09860 Eigenvalues --- 0.12919 0.13769 0.15507 0.15998 0.16002 Eigenvalues --- 0.16030 0.16085 0.16232 0.21108 0.21883 Eigenvalues --- 0.22554 0.26743 0.28935 0.31321 0.35027 Eigenvalues --- 0.35104 0.35140 0.35472 0.35878 0.36330 Eigenvalues --- 0.36612 0.36764 0.36838 0.36867 0.40104 Eigenvalues --- 0.62820 0.64188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.32636978D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12579 -0.12939 -0.03133 0.02388 0.01105 Iteration 1 RMS(Cart)= 0.00009814 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02718 0.00000 0.00000 0.00000 0.00000 2.02718 R2 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R3 2.48815 0.00000 0.00000 -0.00001 0.00000 2.48814 R4 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R5 2.86407 0.00001 0.00002 0.00001 0.00003 2.86410 R6 2.05162 0.00000 0.00000 -0.00001 -0.00001 2.05161 R7 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R8 2.92096 0.00000 0.00000 0.00002 0.00002 2.92098 R9 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R10 2.05113 -0.00001 -0.00001 -0.00001 -0.00002 2.05111 R11 2.85474 0.00001 0.00001 0.00002 0.00003 2.85477 R12 2.03084 0.00000 0.00000 0.00000 0.00000 2.03085 R13 2.48759 -0.00001 0.00000 -0.00001 -0.00001 2.48757 R14 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R15 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 A1 2.02348 0.00000 -0.00001 0.00000 -0.00002 2.02346 A2 2.14556 0.00000 0.00001 0.00001 0.00002 2.14558 A3 2.11415 0.00000 0.00000 -0.00001 -0.00001 2.11414 A4 2.06992 0.00000 -0.00001 0.00000 -0.00001 2.06991 A5 2.22050 0.00000 0.00001 0.00000 0.00002 2.22052 A6 1.99243 0.00000 0.00000 0.00000 -0.00001 1.99242 A7 1.89863 0.00000 0.00000 -0.00003 -0.00003 1.89860 A8 1.88199 0.00000 -0.00002 0.00001 -0.00001 1.88198 A9 2.02190 0.00000 0.00000 0.00000 0.00001 2.02191 A10 1.85963 0.00000 0.00000 0.00000 0.00000 1.85962 A11 1.89339 0.00000 0.00000 -0.00002 -0.00002 1.89337 A12 1.90181 0.00000 0.00002 0.00003 0.00005 1.90186 A13 1.89665 0.00000 0.00000 0.00003 0.00003 1.89668 A14 1.91079 0.00000 0.00003 -0.00003 0.00001 1.91080 A15 1.95437 -0.00001 -0.00004 -0.00002 -0.00006 1.95430 A16 1.86899 0.00000 0.00000 0.00000 0.00000 1.86899 A17 1.90614 0.00000 -0.00001 0.00003 0.00002 1.90617 A18 1.92470 0.00000 0.00002 -0.00002 0.00000 1.92470 A19 2.02285 -0.00001 -0.00003 -0.00002 -0.00005 2.02280 A20 2.16970 0.00000 0.00001 0.00001 0.00002 2.16972 A21 2.09049 0.00000 0.00002 0.00001 0.00002 2.09051 A22 2.12885 0.00000 0.00000 -0.00001 0.00000 2.12885 A23 2.12521 0.00000 0.00000 0.00000 0.00000 2.12522 A24 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 D1 -3.13646 0.00000 -0.00001 0.00003 0.00003 -3.13644 D2 -0.02431 0.00000 -0.00002 0.00001 -0.00001 -0.02432 D3 0.00236 0.00000 -0.00001 0.00003 0.00001 0.00238 D4 3.11452 0.00000 -0.00003 0.00000 -0.00003 3.11449 D5 2.38524 0.00000 -0.00002 -0.00005 -0.00007 2.38517 D6 -1.88772 0.00000 -0.00003 -0.00006 -0.00009 -1.88781 D7 0.24777 0.00000 -0.00002 -0.00001 -0.00002 0.24775 D8 -0.78468 0.00000 -0.00003 -0.00007 -0.00010 -0.78478 D9 1.22555 0.00000 -0.00004 -0.00008 -0.00012 1.22542 D10 -2.92215 0.00000 -0.00003 -0.00003 -0.00006 -2.92221 D11 -2.93544 0.00000 0.00005 -0.00001 0.00004 -2.93540 D12 -0.89959 0.00000 0.00006 0.00000 0.00006 -0.89953 D13 1.24065 0.00000 0.00009 -0.00006 0.00003 1.24068 D14 1.20751 0.00000 0.00005 0.00004 0.00008 1.20759 D15 -3.03983 0.00000 0.00006 0.00005 0.00011 -3.03972 D16 -0.89959 0.00000 0.00009 -0.00001 0.00008 -0.89951 D17 -0.81048 0.00000 0.00004 0.00003 0.00007 -0.81041 D18 1.22537 0.00000 0.00006 0.00003 0.00010 1.22546 D19 -2.91758 0.00000 0.00008 -0.00002 0.00006 -2.91752 D20 -1.00812 0.00000 -0.00005 -0.00008 -0.00012 -1.00825 D21 2.11474 0.00000 -0.00008 -0.00007 -0.00015 2.11459 D22 -3.10970 0.00000 -0.00001 -0.00013 -0.00014 -3.10984 D23 0.01316 0.00000 -0.00005 -0.00012 -0.00017 0.01300 D24 1.12419 0.00000 -0.00002 -0.00014 -0.00015 1.12404 D25 -2.03613 0.00000 -0.00005 -0.00013 -0.00018 -2.03631 D26 0.01344 0.00000 0.00003 0.00001 0.00004 0.01348 D27 -3.12936 0.00000 0.00004 0.00006 0.00010 -3.12926 D28 3.13563 0.00000 -0.00001 0.00002 0.00001 3.13563 D29 -0.00718 0.00000 0.00000 0.00007 0.00007 -0.00711 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000286 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.949723D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3167 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5156 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0857 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0881 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5457 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0845 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5107 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0747 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9368 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9313 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1317 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5978 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2255 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1576 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.7832 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.8299 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.8463 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.5487 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4831 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9658 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6699 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4803 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.9769 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.0855 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.214 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.2773 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.9008 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.3144 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7761 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9742 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7658 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2599 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7061 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.3928 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1355 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.4488 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.6643 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -108.1584 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 14.1962 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -44.9588 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 70.2186 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -167.4268 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -168.1884 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -51.5428 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 71.084 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 69.185 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -174.1694 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -51.5426 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -46.4373 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 70.2084 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -167.1649 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -57.7613 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 121.1657 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.1728 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 0.7542 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.4114 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -116.6616 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.7702 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2992 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6582 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485799 1.412065 0.063724 2 1 0 0.477266 1.740048 -0.097684 3 1 0 2.219066 2.187574 0.178079 4 6 0 1.824119 0.141043 0.124248 5 1 0 2.857460 -0.109755 0.294068 6 6 0 0.904527 -1.058733 0.015008 7 1 0 1.372172 -1.800476 -0.625154 8 1 0 0.824374 -1.508089 1.002711 9 6 0 -0.515803 -0.772324 -0.523362 10 1 0 -1.132719 -1.648942 -0.358889 11 1 0 -0.960013 0.040852 0.041919 12 6 0 -0.505583 -0.441004 -1.997210 13 1 0 0.102048 0.397126 -2.285745 14 6 0 -1.164377 -1.117390 -2.914451 15 1 0 -1.777797 -1.964323 -2.666153 16 1 0 -1.119161 -0.852052 -3.953631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072736 0.000000 3 H 1.073393 1.819394 0.000000 4 C 1.316671 2.102400 2.084987 0.000000 5 H 2.061662 3.039830 2.387199 1.076816 0.000000 6 C 2.538719 2.833448 3.506154 1.515601 2.189151 7 H 3.287535 3.689768 4.155353 2.129637 2.430964 8 H 3.137910 3.446991 4.035233 2.119156 2.567285 9 C 3.020370 2.734849 4.090541 2.594008 3.533568 10 H 4.050309 3.761055 5.122661 3.490037 4.326313 11 H 2.804050 2.229916 3.838424 2.787151 3.828755 12 C 3.412757 3.054697 4.366350 3.204196 4.082859 13 H 2.909446 2.594579 3.709165 2.973075 3.808499 14 C 4.721345 4.335218 5.651037 4.443923 5.242623 15 H 5.431693 5.040308 6.426728 5.019234 5.804132 16 H 5.296336 4.912828 6.119976 5.126229 5.865788 6 7 8 9 10 6 C 0.000000 7 H 1.085670 0.000000 8 H 1.088073 1.742273 0.000000 9 C 1.545708 2.152187 2.160168 0.000000 10 H 2.153722 2.523556 2.388306 1.084479 0.000000 11 H 2.164792 3.045417 2.550760 1.085413 1.745245 12 C 2.533578 2.693819 3.450649 1.510663 2.129908 13 H 2.838479 3.033189 3.868533 2.203485 3.069824 14 C 3.586855 3.484475 4.410434 2.501404 2.610449 15 H 3.899177 3.756971 4.521063 2.757724 2.416414 16 H 4.459610 4.264388 5.364050 3.483839 3.682035 11 12 13 14 15 11 H 0.000000 12 C 2.144001 0.000000 13 H 2.583201 1.074677 0.000000 14 C 3.181731 1.316373 2.071922 0.000000 15 H 3.467442 2.094401 3.042199 1.074818 0.000000 16 H 4.097197 2.091177 2.415292 1.073473 1.824431 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 -2.038376 -0.992560 0.233905 2 1 0 -1.404730 -1.350227 1.022150 3 1 0 -2.895860 -1.598005 0.009564 4 6 0 -1.798529 0.119953 -0.428222 5 1 0 -2.484162 0.416107 -1.203935 6 6 0 -0.655947 1.090718 -0.206483 7 1 0 -0.254722 1.384678 -1.171514 8 1 0 -1.066763 1.991114 0.245645 9 6 0 0.506931 0.573702 0.670798 10 1 0 1.147636 1.410531 0.926357 11 1 0 0.110830 0.179536 1.601313 12 6 0 1.324708 -0.480176 -0.038206 13 1 0 0.785562 -1.349098 -0.368699 14 6 0 2.614715 -0.379939 -0.280432 15 1 0 3.187166 0.475456 0.029134 16 1 0 3.154034 -1.150279 -0.798173 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3704780 1.9584923 1.7379981 ********************************************************************** 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 -- -11.17557 -11.17040 -11.16843 -11.16730 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04827 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52493 -0.50018 -0.47582 Alpha occ. eigenvalues -- -0.46445 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18846 0.19532 0.27460 0.29110 0.30967 Alpha virt. eigenvalues -- 0.32085 0.33600 0.35590 0.37047 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40856 0.41998 0.51302 0.51742 Alpha virt. eigenvalues -- 0.59879 0.62281 0.84389 0.91482 0.93318 Alpha virt. eigenvalues -- 0.96476 0.98612 1.01178 1.03129 1.05965 Alpha virt. eigenvalues -- 1.07263 1.10382 1.11515 1.12184 1.13777 Alpha virt. eigenvalues -- 1.18130 1.20420 1.30080 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39464 1.40808 1.43768 Alpha virt. eigenvalues -- 1.45594 1.47223 1.59949 1.64423 1.66546 Alpha virt. eigenvalues -- 1.73582 1.75849 1.99738 2.06050 2.29488 Alpha virt. eigenvalues -- 2.54710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213209 0.398280 0.397768 0.543313 -0.045091 -0.069933 2 H 0.398280 0.465370 -0.022114 -0.051212 0.002263 -0.002592 3 H 0.397768 -0.022114 0.463656 -0.051108 -0.002686 0.002439 4 C 0.543313 -0.051212 -0.051108 5.257838 0.403746 0.264580 5 H -0.045091 0.002263 -0.002686 0.403746 0.460173 -0.040843 6 C -0.069933 -0.002592 0.002439 0.264580 -0.040843 5.452455 7 H 0.001861 0.000039 -0.000046 -0.047589 -0.001425 0.381810 8 H -0.000076 0.000066 -0.000059 -0.049784 0.000126 0.384881 9 C -0.004267 -0.000063 0.000041 -0.071684 0.002176 0.254577 10 H -0.000040 0.000021 0.000000 0.003142 -0.000028 -0.039846 11 H 0.000829 0.001448 -0.000023 -0.002215 0.000005 -0.046599 12 C -0.000784 -0.000088 -0.000007 0.001990 -0.000077 -0.092478 13 H 0.001913 0.000119 0.000034 0.002485 -0.000002 -0.001413 14 C 0.000082 0.000026 0.000000 0.000150 0.000000 0.000546 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000034 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000075 7 8 9 10 11 12 1 C 0.001861 -0.000076 -0.004267 -0.000040 0.000829 -0.000784 2 H 0.000039 0.000066 -0.000063 0.000021 0.001448 -0.000088 3 H -0.000046 -0.000059 0.000041 0.000000 -0.000023 -0.000007 4 C -0.047589 -0.049784 -0.071684 0.003142 -0.002215 0.001990 5 H -0.001425 0.000126 0.002176 -0.000028 0.000005 -0.000077 6 C 0.381810 0.384881 0.254577 -0.039846 -0.046599 -0.092478 7 H 0.505607 -0.026780 -0.042943 -0.000657 0.003361 -0.001035 8 H -0.026780 0.502885 -0.039101 -0.002525 -0.000846 0.003913 9 C -0.042943 -0.039101 5.435343 0.396050 0.384669 0.270649 10 H -0.000657 -0.002525 0.396050 0.491218 -0.023893 -0.051094 11 H 0.003361 -0.000846 0.384669 -0.023893 0.507669 -0.047948 12 C -0.001035 0.003913 0.270649 -0.051094 -0.047948 5.292481 13 H 0.000056 0.000018 -0.037757 0.002105 -0.000476 0.396221 14 C 0.000798 -0.000017 -0.080312 0.001763 0.000434 0.543246 15 H 0.000054 -0.000002 -0.001778 0.002424 0.000082 -0.054723 16 H -0.000012 0.000001 0.002684 0.000067 -0.000063 -0.051675 13 14 15 16 1 C 0.001913 0.000082 0.000000 0.000000 2 H 0.000119 0.000026 0.000000 0.000000 3 H 0.000034 0.000000 0.000000 0.000000 4 C 0.002485 0.000150 -0.000001 0.000001 5 H -0.000002 0.000000 0.000000 0.000000 6 C -0.001413 0.000546 0.000034 -0.000075 7 H 0.000056 0.000798 0.000054 -0.000012 8 H 0.000018 -0.000017 -0.000002 0.000001 9 C -0.037757 -0.080312 -0.001778 0.002684 10 H 0.002105 0.001763 0.002424 0.000067 11 H -0.000476 0.000434 0.000082 -0.000063 12 C 0.396221 0.543246 -0.054723 -0.051675 13 H 0.440913 -0.039351 0.002184 -0.001927 14 C -0.039351 5.197643 0.399621 0.396615 15 H 0.002184 0.399621 0.472489 -0.021928 16 H -0.001927 0.396615 -0.021928 0.467615 Mulliken charges: 1 1 C -0.437065 2 H 0.208439 3 H 0.212104 4 C -0.203655 5 H 0.221663 6 C -0.447541 7 H 0.226902 8 H 0.227298 9 C -0.468284 10 H 0.221292 11 H 0.223564 12 C -0.208594 13 H 0.234878 14 C -0.421244 15 H 0.201544 16 H 0.208698 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016522 4 C 0.018008 6 C 0.006659 9 C -0.023427 12 C 0.026284 14 C -0.011001 Electronic spatial extent (au): = 750.6216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2280 Y= 0.3783 Z= -0.0426 Tot= 0.4437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7188 YY= -37.6409 ZZ= -40.0129 XY= 0.8774 XZ= 0.6990 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0721 YY= 1.1500 ZZ= -1.2220 XY= 0.8774 XZ= 0.6990 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4481 YYY= 0.5155 ZZZ= 0.6896 XYY= -1.0239 XXY= -1.1190 XXZ= -6.7533 XZZ= -2.3363 YZZ= 0.7198 YYZ= 0.3018 XYZ= 4.2535 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0835 YYYY= -195.5415 ZZZZ= -100.8745 XXXY= 13.6553 XXXZ= 6.6486 YYYX= 2.3350 YYYZ= 2.2299 ZZZX= 2.7135 ZZZY= -2.5331 XXYY= -146.2699 XXZZ= -145.7580 YYZZ= -49.1480 XXYZ= 6.1517 YYXZ= -3.9335 ZZXY= -1.4515 N-N= 2.192076536488D+02 E-N=-9.766030801428D+02 KE= 2.312731377042D+02 1\1\GINC-DYN231-198\FOpt\RHF\3-21G\C6H10\TAM10\09-Nov-2015\0\\# opt hf /3-21g geom=connectivity\\Title Card Required\\0,1\C,1.4857987768,1.41 20651888,0.0637240419\H,0.47726607,1.7400476987,-0.0976840365\H,2.2190 662325,2.1875741044,0.1780793465\C,1.8241194504,0.1410427356,0.1242480 211\H,2.8574604873,-0.1097548351,0.2940680354\C,0.9045272846,-1.058733 2967,0.0150077945\H,1.3721718256,-1.8004758237,-0.6251535767\H,0.82437 43283,-1.5080887254,1.0027110163\C,-0.5158034789,-0.7723238502,-0.5233 623537\H,-1.1327185632,-1.6489423294,-0.3588892535\H,-0.9600134313,0.0 408522296,0.0419193946\C,-0.5055825958,-0.4410040595,-1.9972096109\H,0 .1020480751,0.3971262477,-2.2857454719\C,-1.1643765247,-1.117389896,-2 .9144508264\H,-1.7777971674,-1.9643233837,-2.6661532881\H,-1.119160799 2,-0.8520515851,-3.9536305427\\Version=EM64M-G09RevD.01\State=1-A\HF=- 231.6896158\RMSD=8.324e-09\RMSF=4.304e-06\Dipole=0.0702946,-0.0973361, 0.1267406\Quadrupole=0.0203766,0.8157976,-0.8361742,0.6586742,0.247829 3,-0.5454036\PG=C01 [X(C6H10)]\\@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 0 minutes 11.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 9 15:51:54 2015.