Entering Link 1 = C:\G09W\l1.exe PID= 760. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %mem=500MB %chk=C:\Documents and Settings\jlm07\Desktop\module 3\anti1 C2h\anti_hex_opt .ch k -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ gauche opt 5 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.59769 0.74779 -0.49749 C 0.59769 0.74779 0.49749 C -1.51061 -0.43844 -0.29977 C -1.129 -1.59701 0.19525 C 1.51061 -0.43844 0.29977 C 2.72752 -0.3665 -0.19712 H -1.16239 1.66422 -0.36457 H -0.20054 0.74322 -1.50742 H 0.20054 0.74322 1.50743 H 1.1624 1.66422 0.36457 H -2.41093 -0.00346 -0.6964 H -1.81138 -2.41814 0.30649 H -0.11755 -1.77223 0.51368 H 1.11013 -1.39519 0.58502 H 3.33732 -1.23963 -0.33146 H 3.16701 0.57028 -0.48771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 estimate D2E/DX2 ! ! R2 R(1,3) 1.5098 estimate D2E/DX2 ! ! R3 R(1,7) 1.0846 estimate D2E/DX2 ! ! R4 R(1,8) 1.0852 estimate D2E/DX2 ! ! R5 R(2,5) 1.5099 estimate D2E/DX2 ! ! R6 R(2,9) 1.0852 estimate D2E/DX2 ! ! R7 R(2,10) 1.0846 estimate D2E/DX2 ! ! R8 R(3,4) 1.3164 estimate D2E/DX2 ! ! R9 R(3,11) 1.0757 estimate D2E/DX2 ! ! R10 R(4,12) 1.0734 estimate D2E/DX2 ! ! R11 R(4,13) 1.0748 estimate D2E/DX2 ! ! R12 R(5,6) 1.3164 estimate D2E/DX2 ! ! R13 R(5,14) 1.0757 estimate D2E/DX2 ! ! R14 R(6,15) 1.0734 estimate D2E/DX2 ! ! R15 R(6,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.3923 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.7696 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.3052 estimate D2E/DX2 ! ! A4 A(3,1,7) 109.4499 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.8666 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.9471 estimate D2E/DX2 ! ! A7 A(1,2,5) 112.3922 estimate D2E/DX2 ! ! A8 A(1,2,9) 108.3053 estimate D2E/DX2 ! ! A9 A(1,2,10) 108.7697 estimate D2E/DX2 ! ! A10 A(5,2,9) 109.8665 estimate D2E/DX2 ! ! A11 A(5,2,10) 109.4499 estimate D2E/DX2 ! ! A12 A(9,2,10) 107.9472 estimate D2E/DX2 ! ! A13 A(1,3,4) 124.4319 estimate D2E/DX2 ! ! A14 A(1,3,11) 98.0528 estimate D2E/DX2 ! ! A15 A(4,3,11) 137.49 estimate D2E/DX2 ! ! A16 A(3,4,12) 121.8655 estimate D2E/DX2 ! ! A17 A(3,4,13) 121.8499 estimate D2E/DX2 ! ! A18 A(12,4,13) 116.2843 estimate D2E/DX2 ! ! A19 A(2,5,6) 124.4319 estimate D2E/DX2 ! ! A20 A(2,5,14) 116.0374 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.5285 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8656 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8498 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.2842 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 63.6345 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -57.9285 estimate D2E/DX2 ! ! D3 D(3,1,2,10) -175.0075 estimate D2E/DX2 ! ! D4 D(7,1,2,5) -175.0075 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 63.4295 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -53.6496 estimate D2E/DX2 ! ! D7 D(8,1,2,5) -57.9286 estimate D2E/DX2 ! ! D8 D(8,1,2,9) -179.4916 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 63.4294 estimate D2E/DX2 ! ! D10 D(2,1,3,4) -27.12 estimate D2E/DX2 ! ! D11 D(2,1,3,11) 154.4296 estimate D2E/DX2 ! ! D12 D(7,1,3,4) -148.0882 estimate D2E/DX2 ! ! D13 D(7,1,3,11) 33.4614 estimate D2E/DX2 ! ! D14 D(8,1,3,4) 93.5481 estimate D2E/DX2 ! ! D15 D(8,1,3,11) -84.9024 estimate D2E/DX2 ! ! D16 D(1,2,5,6) 109.4252 estimate D2E/DX2 ! ! D17 D(1,2,5,14) -70.0304 estimate D2E/DX2 ! ! D18 D(9,2,5,6) -129.9067 estimate D2E/DX2 ! ! D19 D(9,2,5,14) 50.6376 estimate D2E/DX2 ! ! D20 D(10,2,5,6) -11.543 estimate D2E/DX2 ! ! D21 D(10,2,5,14) 169.0013 estimate D2E/DX2 ! ! D22 D(1,3,4,12) -179.2091 estimate D2E/DX2 ! ! D23 D(1,3,4,13) 1.0067 estimate D2E/DX2 ! ! D24 D(11,3,4,12) -1.48 estimate D2E/DX2 ! ! D25 D(11,3,4,13) 178.7358 estimate D2E/DX2 ! ! D26 D(2,5,6,15) -179.2091 estimate D2E/DX2 ! ! D27 D(2,5,6,16) 1.0067 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 0.2288 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -179.5554 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.597693 0.747789 -0.497490 2 6 0 0.597693 0.747790 0.497490 3 6 0 -1.510606 -0.438442 -0.299772 4 6 0 -1.129002 -1.597013 0.195248 5 6 0 1.510606 -0.438442 0.299773 6 6 0 2.727518 -0.366498 -0.197120 7 1 0 -1.162394 1.664222 -0.364572 8 1 0 -0.200543 0.743218 -1.507424 9 1 0 0.200543 0.743219 1.507425 10 1 0 1.162395 1.664222 0.364572 11 1 0 -2.410935 -0.003464 -0.696402 12 1 0 -1.811376 -2.418142 0.306493 13 1 0 -0.117548 -1.772235 0.513679 14 1 0 1.110130 -1.395189 0.585019 15 1 0 3.337318 -1.239629 -0.331460 16 1 0 3.167012 0.570277 -0.487705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555292 0.000000 3 C 1.509850 2.547096 0.000000 4 C 2.502054 2.927615 1.316417 0.000000 5 C 2.547096 1.509850 3.080126 2.884570 0.000000 6 C 3.519785 2.502054 4.239977 4.067047 1.316417 7 H 1.084622 2.163540 2.132287 3.309104 3.465181 8 H 1.085226 2.157981 2.137992 3.039377 2.755052 9 H 2.157982 1.085227 2.755053 2.994359 2.137992 10 H 2.163541 1.084621 3.465182 3.989339 2.132286 11 H 1.972763 3.322891 1.075692 2.231096 4.069405 12 H 3.484614 3.982866 2.092184 1.073435 3.867147 13 H 2.757448 2.619610 2.093160 1.074775 2.115572 14 H 2.946326 2.205133 2.926854 2.281747 1.075691 15 H 4.411543 3.484614 4.913784 4.511448 2.092184 16 H 3.768900 2.757448 4.788835 4.859970 2.093159 6 7 8 9 10 6 C 0.000000 7 H 4.391273 0.000000 8 H 3.394394 1.754855 0.000000 9 H 3.243848 2.492031 3.041412 0.000000 10 H 2.624677 2.436451 2.492031 1.754856 0.000000 11 H 5.175401 2.109536 2.470045 3.497743 4.083568 12 H 5.006439 4.187745 3.984881 3.935005 5.050979 13 H 3.252035 3.697602 3.227886 2.723274 3.670112 14 H 2.070239 3.927605 3.266338 2.500194 3.067788 15 H 1.073434 5.355451 4.222681 4.141563 3.694198 16 H 1.074775 4.467173 3.522806 3.579161 2.437536 11 12 13 14 15 11 H 0.000000 12 H 2.682525 0.000000 13 H 3.138864 1.824604 0.000000 14 H 3.997103 3.107927 1.286252 0.000000 15 H 5.890984 5.320238 3.596391 2.413400 0.000000 16 H 5.611259 5.860525 4.156737 3.040486 1.824603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788729 -1.097448 -0.315292 2 6 0 -0.441585 -0.840539 0.600817 3 6 0 1.816078 0.004981 -0.221221 4 6 0 1.541934 1.252783 0.096255 5 6 0 -1.210284 0.395111 0.198427 6 6 0 -2.405065 0.381423 -0.354082 7 1 0 1.243848 -2.040366 -0.032138 8 1 0 0.438658 -1.189002 -1.338416 9 1 0 -0.090517 -0.739976 1.622755 10 1 0 -1.096528 -1.703924 0.555859 11 1 0 2.679981 -0.569450 -0.505500 12 1 0 2.304286 2.007277 0.138914 13 1 0 0.542749 1.572004 0.330492 14 1 0 -0.720650 1.335637 0.379480 15 1 0 -2.909630 1.286087 -0.635610 16 1 0 -2.931038 -0.536152 -0.545260 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3716952 2.3762601 1.9172550 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6960937330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.647275199 A.U. after 12 cycles Convg = 0.5205D-08 -V/T = 2.0010 ********************************************************************** 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 -- -11.17501 -11.16893 -11.16537 -11.16494 -11.15614 Alpha occ. eigenvalues -- -11.15583 -1.10678 -1.04563 -0.97372 -0.88682 Alpha occ. eigenvalues -- -0.76874 -0.74887 -0.66476 -0.64735 -0.60741 Alpha occ. eigenvalues -- -0.58024 -0.55671 -0.53162 -0.51240 -0.46952 Alpha occ. eigenvalues -- -0.43495 -0.36843 -0.35215 Alpha virt. eigenvalues -- 0.18681 0.18862 0.26635 0.29285 0.31428 Alpha virt. eigenvalues -- 0.33667 0.34096 0.35206 0.35832 0.38027 Alpha virt. eigenvalues -- 0.38615 0.43511 0.47783 0.50823 0.57228 Alpha virt. eigenvalues -- 0.60078 0.65240 0.87550 0.90451 0.93064 Alpha virt. eigenvalues -- 0.95774 0.99779 1.01580 1.03766 1.07749 Alpha virt. eigenvalues -- 1.08459 1.09931 1.11952 1.12569 1.13245 Alpha virt. eigenvalues -- 1.18339 1.23308 1.28056 1.33517 1.34016 Alpha virt. eigenvalues -- 1.35406 1.38052 1.41533 1.44546 1.46106 Alpha virt. eigenvalues -- 1.46999 1.48734 1.56631 1.67071 1.72872 Alpha virt. eigenvalues -- 1.75230 1.80318 2.03270 2.09374 2.32770 Alpha virt. eigenvalues -- 2.53976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.517796 0.248749 0.250011 -0.081963 -0.089900 0.000352 2 C 0.248749 5.443499 -0.085587 0.001380 0.264249 -0.076133 3 C 0.250011 -0.085587 5.297489 0.564647 0.008112 -0.000026 4 C -0.081963 0.001380 0.564647 5.220031 -0.038421 0.000843 5 C -0.089900 0.264249 0.008112 -0.038421 5.355580 0.545714 6 C 0.000352 -0.076133 -0.000026 0.000843 0.545714 5.184427 7 H 0.392060 -0.038922 -0.049762 0.002219 0.003955 -0.000038 8 H 0.376211 -0.040625 -0.046233 -0.000978 -0.001162 0.001548 9 H -0.049370 0.385652 -0.000451 0.002581 -0.047952 0.001533 10 H -0.039986 0.393357 0.003753 -0.000205 -0.049977 0.000415 11 H -0.078810 0.004502 0.394817 -0.013516 -0.000145 -0.000001 12 H 0.003012 -0.000092 -0.049082 0.394178 0.000455 -0.000005 13 H -0.002498 -0.001312 -0.064264 0.403747 -0.017696 0.001260 14 H 0.000089 -0.039675 0.002553 -0.024791 0.400594 -0.042526 15 H -0.000067 0.002488 0.000001 0.000029 -0.053128 0.398615 16 H 0.000023 -0.001612 0.000008 -0.000027 -0.056088 0.400044 7 8 9 10 11 12 1 C 0.392060 0.376211 -0.049370 -0.039986 -0.078810 0.003012 2 C -0.038922 -0.040625 0.385652 0.393357 0.004502 -0.000092 3 C -0.049762 -0.046233 -0.000451 0.003753 0.394817 -0.049082 4 C 0.002219 -0.000978 0.002581 -0.000205 -0.013516 0.394178 5 C 0.003955 -0.001162 -0.047952 -0.049977 -0.000145 0.000455 6 C -0.000038 0.001548 0.001533 0.000415 -0.000001 -0.000005 7 H 0.511246 -0.025799 -0.001197 -0.002613 -0.002559 -0.000051 8 H -0.025799 0.498062 0.003390 -0.000502 0.001477 -0.000066 9 H -0.001197 0.003390 0.503794 -0.021820 0.000018 -0.000037 10 H -0.002613 -0.000502 -0.021820 0.495791 -0.000099 0.000002 11 H -0.002559 0.001477 0.000018 -0.000099 0.453470 -0.002252 12 H -0.000051 -0.000066 -0.000037 0.000002 -0.002252 0.466459 13 H -0.000060 0.000248 0.000594 0.000045 0.001668 -0.023292 14 H -0.000039 0.000206 -0.001283 0.001943 -0.000039 0.000597 15 H 0.000001 -0.000013 -0.000061 0.000070 0.000000 0.000000 16 H -0.000003 0.000078 0.000050 0.002208 0.000000 0.000000 13 14 15 16 1 C -0.002498 0.000089 -0.000067 0.000023 2 C -0.001312 -0.039675 0.002488 -0.001612 3 C -0.064264 0.002553 0.000001 0.000008 4 C 0.403747 -0.024791 0.000029 -0.000027 5 C -0.017696 0.400594 -0.053128 -0.056088 6 C 0.001260 -0.042526 0.398615 0.400044 7 H -0.000060 -0.000039 0.000001 -0.000003 8 H 0.000248 0.000206 -0.000013 0.000078 9 H 0.000594 -0.001283 -0.000061 0.000050 10 H 0.000045 0.001943 0.000070 0.002208 11 H 0.001668 -0.000039 0.000000 0.000000 12 H -0.023292 0.000597 0.000000 0.000000 13 H 0.493921 -0.002744 -0.000102 -0.000016 14 H -0.002744 0.464417 -0.000977 0.002319 15 H -0.000102 -0.000977 0.465311 -0.021604 16 H -0.000016 0.002319 -0.021604 0.471885 Mulliken atomic charges: 1 1 C -0.445708 2 C -0.459917 3 C -0.225986 4 C -0.429753 5 C -0.224189 6 C -0.416019 7 H 0.211562 8 H 0.234158 9 H 0.224559 10 H 0.217618 11 H 0.241470 12 H 0.210176 13 H 0.210499 14 H 0.239357 15 H 0.209439 16 H 0.202736 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000013 2 C -0.017740 3 C 0.015484 4 C -0.009079 5 C 0.015168 6 C -0.003845 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 687.1555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1182 Y= -0.4416 Z= -0.0643 Tot= 0.4617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8889 YY= -36.3245 ZZ= -41.6235 XY= -0.8681 XZ= 0.6242 YZ= 0.7681 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0567 YY= 2.6211 ZZ= -2.6779 XY= -0.8681 XZ= 0.6242 YZ= 0.7681 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0793 YYY= 2.0620 ZZZ= 0.7114 XYY= 0.3461 XXY= -2.7629 XXZ= -6.3602 XZZ= -0.1712 YZZ= -2.2929 YYZ= 0.6683 XYZ= 1.8015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -604.2932 YYYY= -232.3945 ZZZZ= -89.3170 XXXY= -3.5275 XXXZ= 9.9312 YYYX= 0.5678 YYYZ= 1.1283 ZZZX= 0.1331 ZZZY= 1.3250 XXYY= -129.0667 XXZZ= -128.5213 YYZZ= -57.7977 XXYZ= -0.1546 YYXZ= 3.0865 ZZXY= -2.1745 N-N= 2.236960937330D+02 E-N=-9.856107587086D+02 KE= 2.314086671659D+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 0.029966763 -0.002101828 0.014766289 2 6 -0.000186744 0.004895657 -0.002704485 3 6 0.016278597 0.034344877 -0.012699429 4 6 -0.027827397 -0.008739569 -0.000343299 5 6 0.015919669 0.001350781 0.001213002 6 6 0.000133264 0.001438701 -0.000339027 7 1 -0.000026490 -0.000232016 -0.000013026 8 1 -0.001444262 0.000747000 -0.001717788 9 1 -0.000382839 -0.000104377 0.000013128 10 1 0.001586154 -0.000502731 0.001172781 11 1 -0.023982546 -0.040614041 0.006840967 12 1 -0.001773708 -0.000215488 -0.000663714 13 1 -0.038092706 -0.006202631 -0.004976743 14 1 0.029647794 0.016085028 -0.000046645 15 1 0.000192122 -0.000066757 0.000469166 16 1 -0.000007672 -0.000082605 -0.000971176 ------------------------------------------------------------------- Cartesian Forces: Max 0.040614041 RMS 0.013544444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.154876768 RMS 0.033913032 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. Eigenvalues --- 0.00230 0.00636 0.00636 0.01699 0.02144 Eigenvalues --- 0.03194 0.03194 0.03194 0.03194 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.21999 0.22000 0.27206 0.31365 0.31366 Eigenvalues --- 0.35370 0.35370 0.35442 0.35442 0.36520 Eigenvalues --- 0.36520 0.36633 0.36633 0.36799 0.36799 Eigenvalues --- 0.62833 0.628331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.98049753D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.24273628 RMS(Int)= 0.01129932 Iteration 2 RMS(Cart)= 0.02478685 RMS(Int)= 0.00066723 Iteration 3 RMS(Cart)= 0.00036428 RMS(Int)= 0.00065630 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00065630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93908 0.03528 0.00000 0.03104 0.03104 2.97011 R2 2.85320 0.06087 0.00000 0.04919 0.04919 2.90239 R3 2.04964 -0.00018 0.00000 -0.00014 -0.00014 2.04950 R4 2.05078 0.00107 0.00000 0.00080 0.00080 2.05158 R5 2.85320 0.01299 0.00000 0.01050 0.01050 2.86370 R6 2.05078 0.00015 0.00000 0.00011 0.00011 2.05090 R7 2.04964 0.00026 0.00000 0.00019 0.00019 2.04983 R8 2.48767 -0.00853 0.00000 -0.00427 -0.00427 2.48340 R9 2.03276 0.00113 0.00000 0.00083 0.00083 2.03359 R10 2.02850 0.00122 0.00000 0.00089 0.00089 2.02939 R11 2.03103 -0.03631 0.00000 -0.02661 -0.02661 2.00442 R12 2.48767 0.00068 0.00000 0.00034 0.00034 2.48801 R13 2.03276 -0.02536 0.00000 -0.01862 -0.01862 2.01415 R14 2.02850 0.00010 0.00000 0.00008 0.00008 2.02857 R15 2.03103 0.00019 0.00000 0.00014 0.00014 2.03117 A1 1.96162 0.15488 0.00000 0.15641 0.15671 2.11832 A2 1.89839 -0.04227 0.00000 -0.04292 -0.04123 1.85716 A3 1.89028 -0.04343 0.00000 -0.03753 -0.03944 1.85085 A4 1.91026 -0.06199 0.00000 -0.06806 -0.06705 1.84321 A5 1.91753 -0.03076 0.00000 -0.02072 -0.02223 1.89531 A6 1.88403 0.01932 0.00000 0.00802 0.00571 1.88975 A7 1.96161 0.08289 0.00000 0.08368 0.08353 2.04515 A8 1.89028 -0.01849 0.00000 -0.01134 -0.01271 1.87757 A9 1.89839 -0.02691 0.00000 -0.03104 -0.03002 1.86837 A10 1.91753 -0.00884 0.00000 0.00165 0.00048 1.91802 A11 1.91026 -0.04134 0.00000 -0.04995 -0.04910 1.86116 A12 1.88403 0.01044 0.00000 0.00446 0.00396 1.88800 A13 2.17175 0.10271 0.00000 0.10161 0.10162 2.27336 A14 1.71134 -0.00305 0.00000 0.00502 0.00502 1.71637 A15 2.39965 -0.09960 0.00000 -0.10654 -0.10655 2.29311 A16 2.12695 -0.01127 0.00000 -0.01302 -0.01302 2.11393 A17 2.12668 0.01963 0.00000 0.02267 0.02267 2.14935 A18 2.02954 -0.00836 0.00000 -0.00966 -0.00966 2.01988 A19 2.17175 -0.01408 0.00000 -0.01392 -0.01393 2.15781 A20 2.02524 0.02562 0.00000 0.02843 0.02842 2.05366 A21 2.08617 -0.01150 0.00000 -0.01444 -0.01445 2.07172 A22 2.12696 -0.00030 0.00000 -0.00034 -0.00034 2.12661 A23 2.12668 0.00046 0.00000 0.00053 0.00053 2.12721 A24 2.02954 -0.00016 0.00000 -0.00018 -0.00018 2.02936 D1 1.11063 0.04037 0.00000 0.07242 0.07273 1.18336 D2 -1.01104 0.01101 0.00000 0.02446 0.02450 -0.98654 D3 -3.05446 0.02347 0.00000 0.04233 0.04222 -3.01224 D4 -3.05446 0.03355 0.00000 0.05849 0.05833 -2.99613 D5 1.10705 0.00420 0.00000 0.01053 0.01010 1.11715 D6 -0.93636 0.01665 0.00000 0.02840 0.02782 -0.90854 D7 -1.01104 0.00954 0.00000 0.02394 0.02447 -0.98657 D8 -3.13272 -0.01981 0.00000 -0.02402 -0.02375 3.12671 D9 1.10705 -0.00736 0.00000 -0.00615 -0.00604 1.10102 D10 -0.47333 -0.00441 0.00000 -0.00770 -0.00878 -0.48211 D11 2.69530 -0.00399 0.00000 -0.00807 -0.00944 2.68586 D12 -2.58463 -0.01003 0.00000 -0.00930 -0.00791 -2.59254 D13 0.58401 -0.00960 0.00000 -0.00967 -0.00857 0.57544 D14 1.63272 0.02204 0.00000 0.03421 0.03434 1.66706 D15 -1.48183 0.02246 0.00000 0.03384 0.03367 -1.44815 D16 1.90983 -0.01329 0.00000 -0.02481 -0.02547 1.88436 D17 -1.22226 -0.01771 0.00000 -0.03338 -0.03411 -1.25637 D18 -2.26730 0.01219 0.00000 0.01754 0.01783 -2.24947 D19 0.88379 0.00777 0.00000 0.00897 0.00919 0.89299 D20 -0.20146 -0.00521 0.00000 -0.00607 -0.00559 -0.20706 D21 2.94963 -0.00964 0.00000 -0.01463 -0.01423 2.93540 D22 -3.12779 -0.00159 0.00000 -0.00215 -0.00198 -3.12977 D23 0.01757 0.00023 0.00000 0.00113 0.00130 0.01887 D24 -0.02583 0.00208 0.00000 0.00303 0.00286 -0.02297 D25 3.11953 0.00390 0.00000 0.00631 0.00614 3.12567 D26 -3.12779 -0.00280 0.00000 -0.00530 -0.00524 -3.13303 D27 0.01757 -0.00316 0.00000 -0.00594 -0.00588 0.01169 D28 0.00399 0.00195 0.00000 0.00376 0.00370 0.00770 D29 -3.13383 0.00159 0.00000 0.00312 0.00306 -3.13077 Item Value Threshold Converged? Maximum Force 0.154877 0.000450 NO RMS Force 0.033913 0.000300 NO Maximum Displacement 0.980974 0.001800 NO RMS Displacement 0.260131 0.001200 NO Predicted change in Energy=-7.383504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566703 0.640879 -0.451523 2 6 0 0.694878 0.716170 0.482842 3 6 0 -1.614133 -0.471131 -0.292607 4 6 0 -1.490219 -1.694415 0.171322 5 6 0 1.729386 -0.381789 0.338852 6 6 0 2.913322 -0.201047 -0.208008 7 1 0 -1.106050 1.571648 -0.313608 8 1 0 -0.186199 0.615309 -1.467986 9 1 0 0.341356 0.758346 1.508070 10 1 0 1.200072 1.649957 0.260477 11 1 0 -2.460819 0.052362 -0.701428 12 1 0 -2.330485 -2.362211 0.207100 13 1 0 -0.574711 -2.086263 0.536529 14 1 0 1.476073 -1.351176 0.702358 15 1 0 3.621873 -1.001921 -0.302367 16 1 0 3.225478 0.756964 -0.582270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571716 0.000000 3 C 1.535881 2.709711 0.000000 4 C 2.587357 3.268428 1.314158 0.000000 5 C 2.634874 1.515405 3.403798 3.480935 0.000000 6 C 3.588692 2.498010 4.536292 4.665320 1.316597 7 H 1.084549 2.146978 2.105121 3.324141 3.504470 8 H 1.085649 2.142942 2.144962 3.118112 2.815729 9 H 2.162955 1.085288 2.928820 3.340300 2.143270 10 H 2.155614 1.084723 3.567164 4.293069 2.101025 11 H 1.999120 3.435340 1.076130 2.180593 4.339180 12 H 3.544470 4.324961 2.083040 1.073908 4.519069 13 H 2.900623 3.077072 2.092013 1.060696 2.872833 14 H 3.077768 2.220895 3.363600 3.032936 1.065840 15 H 4.501689 3.483632 5.262850 5.180484 2.092184 16 H 3.796210 2.745918 5.001396 5.367957 2.093685 6 7 8 9 10 6 C 0.000000 7 H 4.394194 0.000000 8 H 3.443982 1.758777 0.000000 9 H 3.237339 2.464742 3.025836 0.000000 10 H 2.565330 2.377793 2.445368 1.757513 0.000000 11 H 5.402691 2.072205 2.465444 3.637648 4.108490 12 H 5.686867 4.152785 4.033547 4.309192 5.344640 13 H 4.034198 3.792805 3.386372 3.142432 4.145528 14 H 2.053594 4.030191 3.367581 2.527219 3.046019 15 H 1.073475 5.382995 4.298315 4.139808 3.635158 16 H 1.074848 4.415657 3.527620 3.561978 2.368529 11 12 13 14 15 11 H 0.000000 12 H 2.583132 0.000000 13 H 3.108642 1.807599 0.000000 14 H 4.409042 3.969554 2.184850 0.000000 15 H 6.186267 6.127031 4.414845 2.394975 0.000000 16 H 5.731024 6.420366 4.876176 3.025713 1.824596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690351 -1.054374 -0.271085 2 6 0 -0.592545 -0.751882 0.585051 3 6 0 1.924457 -0.142002 -0.211998 4 6 0 2.020413 1.140084 0.060137 5 6 0 -1.393890 0.481213 0.219297 6 6 0 -2.571943 0.437922 -0.367002 7 1 0 1.037875 -2.035423 0.033899 8 1 0 0.355316 -1.117151 -1.301835 9 1 0 -0.287432 -0.698930 1.625220 10 1 0 -1.258618 -1.600337 0.470613 11 1 0 2.669027 -0.868526 -0.487377 12 1 0 2.970769 1.640077 0.049685 13 1 0 1.184698 1.744656 0.307420 14 1 0 -0.972824 1.432191 0.452446 15 1 0 -3.111638 1.330587 -0.620427 16 1 0 -3.048227 -0.492901 -0.616041 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8434643 1.9424743 1.6477797 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5158050791 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.673080932 A.U. after 13 cycles Convg = 0.4194D-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 0.025384733 -0.009480166 0.008835458 2 6 -0.005711773 -0.002820778 0.002331605 3 6 0.022284993 0.032727526 -0.006158305 4 6 -0.017918919 0.006493915 -0.004582181 5 6 -0.003322467 0.003651204 -0.006788101 6 6 0.000474673 0.000678068 -0.000269238 7 1 0.002725697 0.001713244 -0.001989002 8 1 -0.004526387 0.001271341 -0.002957660 9 1 0.001535634 -0.000000536 0.001040037 10 1 -0.003138171 0.002280692 0.001554902 11 1 -0.022027849 -0.030687773 0.004425086 12 1 -0.000257794 -0.000182694 -0.000750701 13 1 0.007361640 -0.000597107 0.002612327 14 1 -0.003010633 -0.005090741 0.002639183 15 1 0.000112992 0.000152459 0.000417552 16 1 0.000033631 -0.000108655 -0.000360961 ------------------------------------------------------------------- Cartesian Forces: Max 0.032727526 RMS 0.009721542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044480482 RMS 0.007684912 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= -2.58D-02 DEPred=-7.38D-02 R= 3.50D-01 Trust test= 3.50D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00636 0.00639 0.01673 0.02011 Eigenvalues --- 0.03194 0.03194 0.03194 0.03195 0.03350 Eigenvalues --- 0.03892 0.05356 0.05460 0.09957 0.10590 Eigenvalues --- 0.13266 0.13655 0.15273 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16134 0.21999 0.22043 Eigenvalues --- 0.22120 0.27042 0.30828 0.31361 0.35369 Eigenvalues --- 0.35370 0.35442 0.35442 0.36068 0.36520 Eigenvalues --- 0.36564 0.36633 0.36799 0.36799 0.62784 Eigenvalues --- 0.62833 1.068401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.59236919D-02 EMin= 2.41425712D-03 Quartic linear search produced a step of -0.11950. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.06606041 RMS(Int)= 0.00523266 Iteration 2 RMS(Cart)= 0.00526160 RMS(Int)= 0.00007235 Iteration 3 RMS(Cart)= 0.00002062 RMS(Int)= 0.00006929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97011 -0.01018 -0.00371 -0.01750 -0.02120 2.94891 R2 2.90239 0.00113 -0.00588 0.02127 0.01539 2.91778 R3 2.04950 -0.00014 0.00002 -0.00036 -0.00034 2.04916 R4 2.05158 0.00115 -0.00010 0.00284 0.00275 2.05433 R5 2.86370 -0.00296 -0.00125 -0.00337 -0.00462 2.85908 R6 2.05090 0.00048 -0.00001 0.00111 0.00109 2.05199 R7 2.04983 0.00018 -0.00002 0.00048 0.00045 2.05028 R8 2.48340 -0.00730 0.00051 -0.01101 -0.01050 2.47290 R9 2.03359 0.00072 -0.00010 0.00186 0.00176 2.03535 R10 2.02939 0.00029 -0.00011 0.00096 0.00086 2.03025 R11 2.00442 0.00747 0.00318 0.00556 0.00874 2.01316 R12 2.48801 0.00075 -0.00004 0.00109 0.00104 2.48905 R13 2.01415 0.00625 0.00222 0.00610 0.00832 2.02247 R14 2.02857 -0.00008 -0.00001 -0.00013 -0.00014 2.02843 R15 2.03117 0.00004 -0.00002 0.00014 0.00012 2.03129 A1 2.11832 -0.01311 -0.01873 0.00712 -0.01163 2.10669 A2 1.85716 0.00231 0.00493 -0.00400 0.00074 1.85790 A3 1.85085 0.00739 0.00471 0.01281 0.01769 1.86853 A4 1.84321 0.00572 0.00801 0.00600 0.01393 1.85714 A5 1.89531 0.00136 0.00266 -0.01723 -0.01433 1.88097 A6 1.88975 -0.00342 -0.00068 -0.00619 -0.00659 1.88315 A7 2.04515 -0.01262 -0.00998 -0.01684 -0.02682 2.01833 A8 1.87757 0.00541 0.00152 0.00748 0.00901 1.88658 A9 1.86837 0.00124 0.00359 -0.00480 -0.00117 1.86720 A10 1.91802 0.00259 -0.00006 -0.00406 -0.00406 1.91395 A11 1.86116 0.00618 0.00587 0.01959 0.02537 1.88653 A12 1.88800 -0.00247 -0.00047 -0.00052 -0.00096 1.88704 A13 2.27336 -0.01174 -0.01214 -0.00602 -0.01816 2.25520 A14 1.71637 0.04448 -0.00060 0.19796 0.19736 1.91373 A15 2.29311 -0.03274 0.01273 -0.19196 -0.17922 2.11388 A16 2.11393 0.00110 0.00156 0.00126 0.00282 2.11675 A17 2.14935 -0.00284 -0.00271 -0.00645 -0.00916 2.14019 A18 2.01988 0.00174 0.00115 0.00520 0.00636 2.02624 A19 2.15781 0.00042 0.00167 -0.00328 -0.00162 2.15619 A20 2.05366 -0.00193 -0.00340 -0.00001 -0.00340 2.05025 A21 2.07172 0.00152 0.00173 0.00329 0.00502 2.07674 A22 2.12661 -0.00013 0.00004 -0.00072 -0.00068 2.12594 A23 2.12721 0.00024 -0.00006 0.00126 0.00120 2.12840 A24 2.02936 -0.00011 0.00002 -0.00055 -0.00053 2.02883 D1 1.18336 -0.00077 -0.00869 -0.01944 -0.02823 1.15513 D2 -0.98654 0.00049 -0.00293 -0.00789 -0.01085 -0.99739 D3 -3.01224 0.00005 -0.00505 -0.00859 -0.01363 -3.02587 D4 -2.99613 -0.00012 -0.00697 -0.00978 -0.01678 -3.01291 D5 1.11715 0.00114 -0.00121 0.00177 0.00061 1.11776 D6 -0.90854 0.00070 -0.00332 0.00107 -0.00217 -0.91072 D7 -0.98657 0.00045 -0.00292 -0.01275 -0.01573 -1.00230 D8 3.12671 0.00170 0.00284 -0.00120 0.00165 3.12837 D9 1.10102 0.00127 0.00072 -0.00190 -0.00113 1.09989 D10 -0.48211 0.00029 0.00105 0.03795 0.03908 -0.44303 D11 2.68586 0.00075 0.00113 0.04095 0.04217 2.72803 D12 -2.59254 0.00118 0.00095 0.03320 0.03398 -2.55855 D13 0.57544 0.00163 0.00102 0.03620 0.03707 0.61251 D14 1.66706 0.00158 -0.00410 0.04547 0.04143 1.70849 D15 -1.44815 0.00203 -0.00402 0.04848 0.04452 -1.40363 D16 1.88436 -0.00046 0.00304 0.00873 0.01171 1.89607 D17 -1.25637 -0.00070 0.00408 0.00684 0.01086 -1.24551 D18 -2.24947 -0.00059 -0.00213 0.00253 0.00041 -2.24906 D19 0.89299 -0.00083 -0.00110 0.00064 -0.00044 0.89255 D20 -0.20706 0.00128 0.00067 0.01075 0.01146 -0.19560 D21 2.93540 0.00105 0.00170 0.00886 0.01061 2.94601 D22 -3.12977 0.00028 0.00024 0.00860 0.00883 -3.12094 D23 0.01887 0.00014 -0.00015 0.00558 0.00542 0.02428 D24 -0.02297 0.00091 -0.00034 0.01154 0.01120 -0.01177 D25 3.12567 0.00077 -0.00073 0.00851 0.00779 3.13345 D26 -3.13303 -0.00051 0.00063 -0.00744 -0.00682 -3.13985 D27 0.01169 -0.00041 0.00070 -0.00564 -0.00494 0.00675 D28 0.00770 -0.00027 -0.00044 -0.00553 -0.00597 0.00173 D29 -3.13077 -0.00017 -0.00037 -0.00373 -0.00408 -3.13486 Item Value Threshold Converged? Maximum Force 0.044480 0.000450 NO RMS Force 0.007685 0.000300 NO Maximum Displacement 0.336190 0.001800 NO RMS Displacement 0.066583 0.001200 NO Predicted change in Energy=-9.844110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548424 0.680350 -0.448084 2 6 0 0.695949 0.737235 0.491834 3 6 0 -1.589637 -0.451389 -0.310049 4 6 0 -1.440013 -1.659051 0.171199 5 6 0 1.692336 -0.389430 0.327879 6 6 0 2.884046 -0.234353 -0.211254 7 1 0 -1.086124 1.610667 -0.302331 8 1 0 -0.176260 0.666074 -1.469400 9 1 0 0.342356 0.765800 1.518118 10 1 0 1.206956 1.671679 0.284879 11 1 0 -2.534178 -0.125542 -0.712205 12 1 0 -2.256282 -2.357350 0.189518 13 1 0 -0.515222 -2.008716 0.567941 14 1 0 1.401258 -1.359969 0.672473 15 1 0 3.568952 -1.054267 -0.315343 16 1 0 3.227403 0.719944 -0.567422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560495 0.000000 3 C 1.544024 2.698100 0.000000 4 C 2.579000 3.226039 1.308601 0.000000 5 C 2.601452 1.512958 3.343970 3.383504 0.000000 6 C 3.560143 2.495213 4.480033 4.568754 1.317150 7 H 1.084369 2.137607 2.122654 3.322729 3.481004 8 H 1.087104 2.147615 2.142535 3.113655 2.799277 9 H 2.160265 1.085865 2.925123 3.297110 2.138615 10 H 2.145071 1.084963 3.561221 4.255953 2.117926 11 H 2.159269 3.553564 1.077063 2.080685 4.360600 12 H 3.542730 4.287600 2.080065 1.074361 4.414005 13 H 2.874802 3.002162 2.085786 1.065321 2.748278 14 H 3.036414 2.219991 3.276632 2.900611 1.070243 15 H 4.469821 3.480684 5.193701 5.068748 2.092231 16 H 3.777919 2.744190 4.964084 5.290553 2.094923 6 7 8 9 10 6 C 0.000000 7 H 4.378886 0.000000 8 H 3.429165 1.755607 0.000000 9 H 3.232835 2.463411 3.033838 0.000000 10 H 2.586839 2.367859 2.449903 1.757563 0.000000 11 H 5.442420 2.297669 2.599957 3.747437 4.268521 12 H 5.575903 4.166095 4.027356 4.274595 5.313773 13 H 3.912867 3.766064 3.379373 3.055523 4.073246 14 H 2.060739 3.995246 3.343806 2.520969 3.062495 15 H 1.073401 5.363932 4.279957 4.133418 3.656511 16 H 1.074911 4.412501 3.521560 3.560207 2.390485 11 12 13 14 15 11 H 0.000000 12 H 2.423076 0.000000 13 H 3.043239 1.815500 0.000000 14 H 4.350724 3.821728 2.026004 0.000000 15 H 6.186131 5.990514 4.286215 2.401694 0.000000 16 H 5.825086 6.333521 4.768844 3.032851 1.824288 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678769 1.071889 -0.275184 2 6 0 0.587487 0.775835 0.587425 3 6 0 -1.903136 0.132436 -0.226565 4 6 0 -1.959061 -1.138543 0.079902 5 6 0 1.355651 -0.473410 0.215467 6 6 0 2.535928 -0.455054 -0.368908 7 1 0 -1.032599 2.051942 0.025076 8 1 0 -0.351644 1.137352 -1.309833 9 1 0 0.281389 0.720332 1.627774 10 1 0 1.252494 1.625866 0.476257 11 1 0 -2.786123 0.672582 -0.524289 12 1 0 -2.887678 -1.678229 0.054216 13 1 0 -1.100009 -1.697661 0.370289 14 1 0 0.905034 -1.416692 0.444777 15 1 0 3.055983 -1.359277 -0.622114 16 1 0 3.034551 0.464870 -0.614971 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7449532 2.0040463 1.6889193 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4824601768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.682805804 A.U. after 13 cycles Convg = 0.3636D-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 0.002079846 -0.009174614 0.000622765 2 6 -0.006404307 -0.006306613 0.003336820 3 6 0.010737172 0.023405771 -0.004436630 4 6 -0.003413447 -0.005205696 0.002998259 5 6 0.000895053 0.003237108 -0.004937063 6 6 -0.000020212 -0.000287047 0.000281148 7 1 0.000146628 0.001175775 -0.002444269 8 1 -0.002745332 0.001638879 -0.000896766 9 1 0.000904600 0.000313321 0.000441313 10 1 -0.001303892 0.000455559 0.001282839 11 1 -0.002572288 -0.006689082 0.001136735 12 1 0.000328235 0.000351292 -0.000284250 13 1 0.002017896 -0.001921379 0.001754008 14 1 -0.000619417 -0.000905587 0.001244789 15 1 0.000074798 -0.000000357 -0.000027271 16 1 -0.000105333 -0.000087330 -0.000072426 ------------------------------------------------------------------- Cartesian Forces: Max 0.023405771 RMS 0.004647638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011968301 RMS 0.002757774 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= -9.72D-03 DEPred=-9.84D-03 R= 9.88D-01 SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8485D-01 Trust test= 9.88D-01 RLast= 2.95D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00636 0.00639 0.01679 0.01779 Eigenvalues --- 0.03194 0.03194 0.03195 0.03196 0.03402 Eigenvalues --- 0.04044 0.05365 0.05479 0.09719 0.10452 Eigenvalues --- 0.13118 0.13634 0.14810 0.16000 0.16000 Eigenvalues --- 0.16000 0.16072 0.16609 0.22000 0.22038 Eigenvalues --- 0.22998 0.26982 0.31298 0.32876 0.35370 Eigenvalues --- 0.35375 0.35442 0.35454 0.36369 0.36531 Eigenvalues --- 0.36588 0.36634 0.36799 0.36816 0.62832 Eigenvalues --- 0.64372 1.046871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.13346376D-03 EMin= 2.42412754D-03 Quartic linear search produced a step of 0.23185. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.12942628 RMS(Int)= 0.00581279 Iteration 2 RMS(Cart)= 0.01043237 RMS(Int)= 0.00016823 Iteration 3 RMS(Cart)= 0.00005761 RMS(Int)= 0.00016586 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94891 -0.00444 -0.00492 -0.01699 -0.02191 2.92700 R2 2.91778 -0.01197 0.00357 -0.04479 -0.04123 2.87656 R3 2.04916 0.00061 -0.00008 0.00168 0.00160 2.05076 R4 2.05433 -0.00012 0.00064 -0.00077 -0.00013 2.05419 R5 2.85908 -0.00093 -0.00107 -0.00368 -0.00475 2.85432 R6 2.05199 0.00013 0.00025 0.00020 0.00045 2.05244 R7 2.05028 -0.00047 0.00011 -0.00133 -0.00122 2.04906 R8 2.47290 0.00777 -0.00243 0.01367 0.01124 2.48413 R9 2.03535 -0.00019 0.00041 -0.00083 -0.00043 2.03493 R10 2.03025 -0.00048 0.00020 -0.00147 -0.00127 2.02897 R11 2.01316 0.00304 0.00203 0.01051 0.01253 2.02570 R12 2.48905 -0.00016 0.00024 -0.00043 -0.00018 2.48887 R13 2.02247 0.00139 0.00193 0.00519 0.00712 2.02959 R14 2.02843 0.00005 -0.00003 0.00014 0.00010 2.02854 R15 2.03129 -0.00009 0.00003 -0.00026 -0.00023 2.03106 A1 2.10669 -0.00879 -0.00270 -0.05464 -0.05707 2.04963 A2 1.85790 0.00347 0.00017 0.01827 0.01814 1.87604 A3 1.86853 0.00383 0.00410 0.03001 0.03430 1.90283 A4 1.85714 0.00166 0.00323 0.00444 0.00768 1.86482 A5 1.88097 0.00269 -0.00332 0.02268 0.01990 1.90088 A6 1.88315 -0.00269 -0.00153 -0.02069 -0.02258 1.86057 A7 2.01833 -0.00330 -0.00622 -0.02045 -0.02675 1.99157 A8 1.88658 0.00203 0.00209 0.02185 0.02406 1.91064 A9 1.86720 0.00013 -0.00027 -0.00742 -0.00786 1.85934 A10 1.91395 0.00149 -0.00094 0.02006 0.01925 1.93320 A11 1.88653 0.00074 0.00588 -0.00511 0.00043 1.88696 A12 1.88704 -0.00107 -0.00022 -0.00969 -0.00987 1.87717 A13 2.25520 -0.00057 -0.00421 -0.01378 -0.01805 2.23716 A14 1.91373 0.00762 0.04576 0.01803 0.06373 1.97746 A15 2.11388 -0.00704 -0.04155 -0.00374 -0.04535 2.06853 A16 2.11675 -0.00103 0.00065 -0.00465 -0.00400 2.11275 A17 2.14019 0.00172 -0.00212 0.00824 0.00612 2.14631 A18 2.02624 -0.00070 0.00147 -0.00361 -0.00213 2.02411 A19 2.15619 0.00089 -0.00038 0.00587 0.00548 2.16167 A20 2.05025 -0.00102 -0.00079 -0.00856 -0.00937 2.04089 A21 2.07674 0.00014 0.00116 0.00269 0.00383 2.08057 A22 2.12594 0.00011 -0.00016 0.00076 0.00060 2.12654 A23 2.12840 -0.00009 0.00028 -0.00074 -0.00046 2.12794 A24 2.02883 -0.00002 -0.00012 -0.00001 -0.00013 2.02870 D1 1.15513 0.00233 -0.00655 0.17962 0.17287 1.32799 D2 -0.99739 0.00110 -0.00252 0.15045 0.14785 -0.84954 D3 -3.02587 0.00127 -0.00316 0.15461 0.15145 -2.87442 D4 -3.01291 0.00142 -0.00389 0.16312 0.15897 -2.85393 D5 1.11776 0.00019 0.00014 0.13394 0.13396 1.25172 D6 -0.91072 0.00036 -0.00050 0.13810 0.13756 -0.77316 D7 -1.00230 0.00180 -0.00365 0.16225 0.15872 -0.84358 D8 3.12837 0.00056 0.00038 0.13308 0.13371 -3.02111 D9 1.09989 0.00073 -0.00026 0.13723 0.13731 1.23720 D10 -0.44303 0.00086 0.00906 0.07453 0.08389 -0.35914 D11 2.72803 0.00046 0.00978 0.05407 0.06371 2.79175 D12 -2.55855 0.00088 0.00788 0.08428 0.09229 -2.46627 D13 0.61251 0.00048 0.00860 0.06382 0.07211 0.68462 D14 1.70849 0.00188 0.00961 0.09509 0.10492 1.81341 D15 -1.40363 0.00148 0.01032 0.07463 0.08474 -1.31889 D16 1.89607 -0.00106 0.00272 -0.03474 -0.03202 1.86405 D17 -1.24551 -0.00133 0.00252 -0.04657 -0.04402 -1.28953 D18 -2.24906 0.00042 0.00010 -0.00467 -0.00461 -2.25367 D19 0.89255 0.00014 -0.00010 -0.01651 -0.01661 0.87594 D20 -0.19560 0.00038 0.00266 -0.00807 -0.00544 -0.20104 D21 2.94601 0.00011 0.00246 -0.01991 -0.01743 2.92857 D22 -3.12094 -0.00014 0.00205 -0.00791 -0.00555 -3.12649 D23 0.02428 0.00002 0.00126 -0.00342 -0.00185 0.02244 D24 -0.01177 0.00053 0.00260 0.01487 0.01716 0.00539 D25 3.13345 0.00069 0.00181 0.01937 0.02086 -3.12887 D26 -3.13985 -0.00014 -0.00158 -0.00499 -0.00660 3.13673 D27 0.00675 -0.00025 -0.00115 -0.00792 -0.00909 -0.00234 D28 0.00173 0.00014 -0.00138 0.00701 0.00565 0.00738 D29 -3.13486 0.00003 -0.00095 0.00409 0.00316 -3.13169 Item Value Threshold Converged? Maximum Force 0.011968 0.000450 NO RMS Force 0.002758 0.000300 NO Maximum Displacement 0.413314 0.001800 NO RMS Displacement 0.129996 0.001200 NO Predicted change in Energy=-3.425244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509497 0.656942 -0.493403 2 6 0 0.664604 0.648223 0.516799 3 6 0 -1.571602 -0.423160 -0.343648 4 6 0 -1.473586 -1.578941 0.274896 5 6 0 1.699087 -0.419838 0.251230 6 6 0 2.897432 -0.175276 -0.237428 7 1 0 -1.016075 1.611759 -0.396451 8 1 0 -0.108504 0.619183 -1.503066 9 1 0 0.273056 0.562526 1.526239 10 1 0 1.149238 1.614750 0.434971 11 1 0 -2.502334 -0.174965 -0.825018 12 1 0 -2.298219 -2.266128 0.298516 13 1 0 -0.585700 -1.893330 0.786657 14 1 0 1.427239 -1.430792 0.491175 15 1 0 3.609756 -0.959674 -0.409538 16 1 0 3.218222 0.820404 -0.484178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548901 0.000000 3 C 1.522208 2.624662 0.000000 4 C 2.553219 3.096874 1.314547 0.000000 5 C 2.567446 1.510443 3.324350 3.377859 0.000000 6 C 3.516429 2.496504 4.477164 4.619367 1.317053 7 H 1.085217 2.141754 2.110046 3.292505 3.452388 8 H 1.087033 2.162960 2.138080 3.139482 2.724794 9 H 2.168007 1.086104 2.805498 3.033562 2.150407 10 H 2.128538 1.084316 3.487448 4.135758 2.115572 11 H 2.184820 3.536609 1.076838 2.058952 4.343986 12 H 3.517244 4.161659 2.082517 1.073687 4.403348 13 H 2.854515 2.845272 2.100236 1.071952 2.770941 14 H 3.013134 2.214627 3.271896 2.912647 1.074012 15 H 4.425915 3.480999 5.209478 5.166460 2.092533 16 H 3.731312 2.748194 4.950618 5.324107 2.094468 6 7 8 9 10 6 C 0.000000 7 H 4.305150 0.000000 8 H 3.356882 1.741692 0.000000 9 H 3.246878 2.541552 3.053766 0.000000 10 H 2.590849 2.319450 2.515761 1.750924 0.000000 11 H 5.431642 2.363264 2.611674 3.711481 4.257303 12 H 5.626161 4.143052 4.045438 4.014977 5.192763 13 H 4.016550 3.724328 3.432677 2.704750 3.929417 14 H 2.066071 4.001847 3.246213 2.525235 3.058720 15 H 1.073456 5.292518 4.184979 4.147034 3.659919 16 H 1.074788 4.308504 3.485072 3.575231 2.399274 11 12 13 14 15 11 H 0.000000 12 H 2.382636 0.000000 13 H 3.037065 1.819335 0.000000 14 H 4.330244 3.822819 2.086427 0.000000 15 H 6.176248 6.091989 4.461441 2.407616 0.000000 16 H 5.816502 6.369490 4.842437 3.037567 1.824156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644085 1.064112 -0.261028 2 6 0 0.526079 0.645600 0.663450 3 6 0 -1.878119 0.173042 -0.277491 4 6 0 -1.976348 -1.085771 0.088260 5 6 0 1.350642 -0.503494 0.133245 6 6 0 2.565302 -0.369660 -0.357995 7 1 0 -0.971935 2.049599 0.053657 8 1 0 -0.272482 1.170132 -1.277055 9 1 0 0.141905 0.419114 1.653771 10 1 0 1.172829 1.511232 0.753654 11 1 0 -2.757841 0.670593 -0.649125 12 1 0 -2.909151 -1.612453 0.015527 13 1 0 -1.150021 -1.646134 0.478462 14 1 0 0.907974 -1.481036 0.177499 15 1 0 3.124584 -1.210294 -0.722475 16 1 0 3.053318 0.586275 -0.414564 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1252181 1.9927072 1.7184110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6770513862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686201873 A.U. after 13 cycles Convg = 0.2590D-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 -0.004591872 -0.002977819 0.002215921 2 6 0.000276758 0.001316692 -0.002122706 3 6 0.002972018 0.003765859 -0.002467834 4 6 0.000309472 -0.000763850 0.002915723 5 6 0.001595287 -0.000593743 0.000997614 6 6 -0.000556784 -0.000335089 -0.000091365 7 1 -0.000119840 0.001187395 -0.000458843 8 1 0.000137686 -0.000191938 0.000519116 9 1 -0.000228401 -0.001188567 -0.001158211 10 1 0.000999655 0.000437672 0.001911242 11 1 0.000077269 -0.001187880 -0.001238713 12 1 0.000074572 0.000130150 0.000340820 13 1 -0.001257221 -0.000033012 -0.000237348 14 1 0.000496717 0.000404802 -0.000982893 15 1 -0.000220509 -0.000070332 -0.000351237 16 1 0.000035193 0.000099657 0.000208714 ------------------------------------------------------------------- Cartesian Forces: Max 0.004591872 RMS 0.001441459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002942146 RMS 0.000947559 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.40D-03 DEPred=-3.43D-03 R= 9.91D-01 SS= 1.41D+00 RLast= 5.13D-01 DXNew= 8.4853D-01 1.5385D+00 Trust test= 9.91D-01 RLast= 5.13D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00499 0.00661 0.01692 0.01726 Eigenvalues --- 0.03186 0.03194 0.03195 0.03206 0.03656 Eigenvalues --- 0.04836 0.05411 0.05665 0.09460 0.10194 Eigenvalues --- 0.12172 0.13168 0.15177 0.16000 0.16000 Eigenvalues --- 0.16006 0.16093 0.16630 0.22001 0.22009 Eigenvalues --- 0.23043 0.27246 0.31452 0.32942 0.35375 Eigenvalues --- 0.35390 0.35447 0.35546 0.36479 0.36533 Eigenvalues --- 0.36603 0.36635 0.36800 0.36814 0.62846 Eigenvalues --- 0.64434 1.056761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.40294067D-03 EMin= 2.69949470D-03 Quartic linear search produced a step of 0.46688. Iteration 1 RMS(Cart)= 0.18565436 RMS(Int)= 0.01446611 Iteration 2 RMS(Cart)= 0.02162372 RMS(Int)= 0.00024688 Iteration 3 RMS(Cart)= 0.00027804 RMS(Int)= 0.00017800 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92700 0.00078 -0.01023 0.00143 -0.00880 2.91820 R2 2.87656 -0.00294 -0.01925 -0.01228 -0.03153 2.84503 R3 2.05076 0.00106 0.00075 0.00370 0.00444 2.05521 R4 2.05419 -0.00042 -0.00006 -0.00147 -0.00153 2.05266 R5 2.85432 0.00131 -0.00222 0.00450 0.00228 2.85660 R6 2.05244 -0.00090 0.00021 -0.00329 -0.00308 2.04936 R7 2.04906 0.00069 -0.00057 0.00266 0.00209 2.05115 R8 2.48413 0.00194 0.00525 0.00275 0.00799 2.49213 R9 2.03493 0.00021 -0.00020 0.00081 0.00061 2.03554 R10 2.02897 -0.00013 -0.00059 -0.00038 -0.00098 2.02800 R11 2.02570 -0.00114 0.00585 -0.00194 0.00391 2.02961 R12 2.48887 -0.00065 -0.00009 -0.00129 -0.00138 2.48749 R13 2.02959 -0.00073 0.00333 -0.00080 0.00252 2.03211 R14 2.02854 -0.00004 0.00005 -0.00016 -0.00011 2.02842 R15 2.03106 0.00005 -0.00011 0.00021 0.00010 2.03116 A1 2.04963 -0.00021 -0.02664 -0.01287 -0.03940 2.01023 A2 1.87604 0.00142 0.00847 0.02290 0.03149 1.90754 A3 1.90283 -0.00153 0.01601 -0.02076 -0.00488 1.89795 A4 1.86482 -0.00052 0.00359 0.01135 0.01528 1.88010 A5 1.90088 0.00100 0.00929 0.00131 0.01041 1.91128 A6 1.86057 -0.00012 -0.01054 0.00029 -0.01047 1.85010 A7 1.99157 -0.00110 -0.01249 -0.01505 -0.02759 1.96398 A8 1.91064 -0.00073 0.01123 -0.01375 -0.00260 1.90804 A9 1.85934 0.00226 -0.00367 0.03292 0.02922 1.88856 A10 1.93320 0.00086 0.00899 -0.00398 0.00487 1.93807 A11 1.88696 -0.00090 0.00020 0.00172 0.00200 1.88896 A12 1.87717 -0.00030 -0.00461 0.00074 -0.00390 1.87326 A13 2.23716 0.00048 -0.00843 -0.00744 -0.01607 2.22109 A14 1.97746 0.00040 0.02976 0.00732 0.03686 2.01432 A15 2.06853 -0.00088 -0.02118 0.00032 -0.02105 2.04748 A16 2.11275 -0.00017 -0.00187 0.00069 -0.00121 2.11153 A17 2.14631 0.00062 0.00286 0.00119 0.00400 2.15031 A18 2.02411 -0.00046 -0.00100 -0.00198 -0.00301 2.02109 A19 2.16167 -0.00019 0.00256 -0.00018 0.00216 2.16383 A20 2.04089 0.00073 -0.00437 0.00348 -0.00111 2.03977 A21 2.08057 -0.00053 0.00179 -0.00285 -0.00128 2.07928 A22 2.12654 -0.00006 0.00028 -0.00051 -0.00024 2.12629 A23 2.12794 -0.00004 -0.00021 -0.00024 -0.00047 2.12748 A24 2.02870 0.00009 -0.00006 0.00077 0.00070 2.02940 D1 1.32799 0.00065 0.08071 0.06141 0.14235 1.47034 D2 -0.84954 0.00091 0.06903 0.08869 0.15785 -0.69168 D3 -2.87442 0.00041 0.07071 0.07701 0.14783 -2.72658 D4 -2.85393 0.00094 0.07422 0.08568 0.15983 -2.69411 D5 1.25172 0.00120 0.06254 0.11296 0.17533 1.42706 D6 -0.77316 0.00070 0.06422 0.10128 0.16531 -0.60784 D7 -0.84358 0.00077 0.07411 0.08755 0.16171 -0.68186 D8 -3.02111 0.00103 0.06243 0.11483 0.17722 -2.84389 D9 1.23720 0.00053 0.06411 0.10315 0.16720 1.40440 D10 -0.35914 0.00251 0.03917 0.20269 0.24221 -0.11693 D11 2.79175 0.00203 0.02975 0.17630 0.20578 2.99753 D12 -2.46627 0.00121 0.04309 0.17239 0.21580 -2.25047 D13 0.68462 0.00072 0.03367 0.14600 0.17937 0.86398 D14 1.81341 0.00113 0.04899 0.16553 0.21477 2.02818 D15 -1.31889 0.00064 0.03956 0.13914 0.17834 -1.14055 D16 1.86405 0.00070 -0.01495 0.02676 0.01184 1.87589 D17 -1.28953 0.00128 -0.02055 0.07075 0.05024 -1.23929 D18 -2.25367 -0.00043 -0.00215 -0.00618 -0.00835 -2.26201 D19 0.87594 0.00015 -0.00775 0.03780 0.03005 0.90599 D20 -0.20104 -0.00084 -0.00254 -0.00652 -0.00910 -0.21014 D21 2.92857 -0.00026 -0.00814 0.03746 0.02930 2.95787 D22 -3.12649 -0.00053 -0.00259 -0.02475 -0.02689 3.12980 D23 0.02244 -0.00008 -0.00086 -0.00901 -0.00941 0.01302 D24 0.00539 -0.00002 0.00801 0.00286 0.01042 0.01580 D25 -3.12887 0.00043 0.00974 0.01861 0.02789 -3.10098 D26 3.13673 0.00066 -0.00308 0.03571 0.03261 -3.11384 D27 -0.00234 0.00049 -0.00424 0.03005 0.02579 0.02345 D28 0.00738 0.00005 0.00264 -0.00926 -0.00660 0.00078 D29 -3.13169 -0.00011 0.00148 -0.01492 -0.01342 3.13807 Item Value Threshold Converged? Maximum Force 0.002942 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.645116 0.001800 NO RMS Displacement 0.195294 0.001200 NO Predicted change in Energy=-2.412299D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478330 0.618244 -0.523054 2 6 0 0.650278 0.537351 0.527849 3 6 0 -1.549780 -0.431536 -0.394355 4 6 0 -1.561289 -1.464283 0.425689 5 6 0 1.733114 -0.443714 0.140481 6 6 0 2.935062 -0.090927 -0.263959 7 1 0 -0.959256 1.591640 -0.459680 8 1 0 -0.036814 0.566329 -1.514136 9 1 0 0.224472 0.286250 1.493106 10 1 0 1.100038 1.521002 0.618887 11 1 0 -2.406749 -0.298107 -1.033164 12 1 0 -2.387632 -2.148851 0.440374 13 1 0 -0.774285 -1.666411 1.128038 14 1 0 1.480137 -1.488071 0.181644 15 1 0 3.670246 -0.816951 -0.554768 16 1 0 3.233907 0.939717 -0.325198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544246 0.000000 3 C 1.505525 2.574773 0.000000 4 C 2.531765 2.984628 1.318777 0.000000 5 C 2.541362 1.511647 3.326198 3.460636 0.000000 6 C 3.495898 2.498386 4.499647 4.751725 1.316324 7 H 1.087569 2.162715 2.108608 3.238053 3.428078 8 H 1.086221 2.154679 2.130426 3.195362 2.624993 9 H 2.160798 1.084473 2.688065 2.718950 2.153704 10 H 2.147149 1.085423 3.443923 4.003988 2.118907 11 H 2.195156 3.532727 1.077161 2.050128 4.305474 12 H 3.497204 4.056135 2.085171 1.073169 4.469673 13 H 2.834315 2.691871 2.108077 1.074023 2.959274 14 H 2.961209 2.216046 3.260129 3.051295 1.075348 15 H 4.389929 3.482298 5.236693 5.361837 2.091687 16 H 3.731380 2.750405 4.976825 5.416360 2.093590 6 7 8 9 10 6 C 0.000000 7 H 4.246769 0.000000 8 H 3.290437 1.736099 0.000000 9 H 3.252205 2.630328 3.031537 0.000000 10 H 2.597122 2.325724 2.598774 1.747995 0.000000 11 H 5.400883 2.448522 2.568107 3.694162 4.282054 12 H 5.749975 4.103855 4.088846 3.723043 5.065919 13 H 4.263690 3.629043 3.536959 2.223437 3.732549 14 H 2.065764 3.980773 3.065514 2.538669 3.064340 15 H 1.073395 5.219449 4.071382 4.157427 3.667351 16 H 1.074842 4.245669 3.500087 3.576304 2.404701 11 12 13 14 15 11 H 0.000000 12 H 2.365784 0.000000 13 H 3.034467 1.818934 0.000000 14 H 4.242600 3.932329 2.451507 0.000000 15 H 6.117837 6.281891 4.827760 2.406092 0.000000 16 H 5.818112 6.459648 4.996939 3.037557 1.824549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607020 1.056628 -0.202010 2 6 0 0.475564 0.459744 0.723430 3 6 0 -1.850510 0.221732 -0.354618 4 6 0 -2.056916 -0.995378 0.109289 5 6 0 1.370243 -0.526122 0.007403 6 6 0 2.620916 -0.280336 -0.321403 7 1 0 -0.906829 2.030783 0.177386 8 1 0 -0.169443 1.237699 -1.179565 9 1 0 -0.000435 0.000617 1.582913 10 1 0 1.092840 1.273027 1.091782 11 1 0 -2.661660 0.693070 -0.883913 12 1 0 -2.992505 -1.496205 -0.050517 13 1 0 -1.327687 -1.538419 0.681003 14 1 0 0.934033 -1.471270 -0.262394 15 1 0 3.217981 -0.997125 -0.852350 16 1 0 3.100051 0.650218 -0.076893 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7014760 1.9299518 1.7206770 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2253710145 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687901420 A.U. after 13 cycles Convg = 0.4001D-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 -0.001077609 0.002419365 -0.000767218 2 6 0.004344736 0.004305052 -0.000026564 3 6 -0.004820877 -0.007442513 0.002427031 4 6 0.000340053 0.002336832 0.000951369 5 6 -0.000612271 -0.001987356 0.000437476 6 6 0.000229174 0.000400640 -0.000103526 7 1 0.000311920 -0.000069427 0.001445784 8 1 -0.000444932 -0.000508140 -0.000327423 9 1 0.001063613 0.000297625 -0.000097585 10 1 -0.000203378 -0.000434464 0.000505867 11 1 0.002215159 0.000978224 -0.002786797 12 1 -0.000052815 -0.000155451 -0.000040420 13 1 -0.000275452 -0.000386121 -0.001755131 14 1 -0.001204435 0.000255313 -0.000257490 15 1 0.000020256 -0.000024050 0.000154255 16 1 0.000166859 0.000014472 0.000240372 ------------------------------------------------------------------- Cartesian Forces: Max 0.007442513 RMS 0.001847778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004998770 RMS 0.001319218 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.70D-03 DEPred=-2.41D-03 R= 7.05D-01 SS= 1.41D+00 RLast= 7.14D-01 DXNew= 1.4270D+00 2.1425D+00 Trust test= 7.05D-01 RLast= 7.14D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00401 0.00529 0.00741 0.01716 0.01770 Eigenvalues --- 0.03192 0.03195 0.03200 0.03281 0.03816 Eigenvalues --- 0.04786 0.05406 0.05729 0.09212 0.09902 Eigenvalues --- 0.12862 0.13199 0.15255 0.16000 0.16000 Eigenvalues --- 0.16009 0.16265 0.16604 0.21962 0.22235 Eigenvalues --- 0.23020 0.27285 0.31421 0.33484 0.35373 Eigenvalues --- 0.35385 0.35435 0.35513 0.36404 0.36529 Eigenvalues --- 0.36628 0.36645 0.36799 0.36822 0.62850 Eigenvalues --- 0.64558 1.061961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.02619310D-03 EMin= 4.00649603D-03 Quartic linear search produced a step of -0.11963. Iteration 1 RMS(Cart)= 0.04449895 RMS(Int)= 0.00123620 Iteration 2 RMS(Cart)= 0.00166224 RMS(Int)= 0.00004343 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00004342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91820 0.00321 0.00105 0.00776 0.00882 2.92702 R2 2.84503 0.00500 0.00377 0.00289 0.00666 2.85169 R3 2.05521 -0.00012 -0.00053 0.00077 0.00023 2.05544 R4 2.05266 0.00014 0.00018 0.00002 0.00020 2.05286 R5 2.85660 -0.00025 -0.00027 -0.00016 -0.00043 2.85617 R6 2.04936 -0.00057 0.00037 -0.00173 -0.00137 2.04799 R7 2.05115 -0.00044 -0.00025 -0.00109 -0.00134 2.04982 R8 2.49213 -0.00193 -0.00096 0.00160 0.00065 2.49277 R9 2.03554 0.00001 -0.00007 -0.00001 -0.00009 2.03545 R10 2.02800 0.00014 0.00012 -0.00010 0.00002 2.02801 R11 2.02961 -0.00128 -0.00047 -0.00266 -0.00313 2.02648 R12 2.48749 0.00040 0.00016 0.00027 0.00044 2.48793 R13 2.03211 0.00003 -0.00030 -0.00033 -0.00064 2.03148 R14 2.02842 -0.00001 0.00001 0.00000 0.00002 2.02844 R15 2.03116 0.00005 -0.00001 0.00007 0.00006 2.03121 A1 2.01023 0.00432 0.00471 0.01436 0.01906 2.02929 A2 1.90754 -0.00182 -0.00377 0.00171 -0.00218 1.90536 A3 1.89795 -0.00093 0.00058 -0.00489 -0.00421 1.89374 A4 1.88010 -0.00030 -0.00183 0.00386 0.00190 1.88201 A5 1.91128 -0.00250 -0.00125 -0.01363 -0.01479 1.89649 A6 1.85010 0.00100 0.00125 -0.00260 -0.00136 1.84874 A7 1.96398 -0.00199 0.00330 -0.00763 -0.00435 1.95963 A8 1.90804 0.00086 0.00031 0.00110 0.00138 1.90942 A9 1.88856 0.00111 -0.00350 0.01267 0.00916 1.89772 A10 1.93807 -0.00055 -0.00058 -0.00866 -0.00923 1.92884 A11 1.88896 0.00131 -0.00024 0.00867 0.00840 1.89736 A12 1.87326 -0.00064 0.00047 -0.00543 -0.00494 1.86832 A13 2.22109 0.00135 0.00192 0.01087 0.01270 2.23379 A14 2.01432 -0.00351 -0.00441 -0.00645 -0.01095 2.00337 A15 2.04748 0.00218 0.00252 -0.00388 -0.00145 2.04602 A16 2.11153 0.00012 0.00015 -0.00212 -0.00207 2.10946 A17 2.15031 -0.00015 -0.00048 0.00464 0.00406 2.15437 A18 2.02109 0.00006 0.00036 -0.00201 -0.00175 2.01934 A19 2.16383 0.00038 -0.00026 0.00176 0.00152 2.16535 A20 2.03977 -0.00130 0.00013 -0.00590 -0.00574 2.03403 A21 2.07928 0.00092 0.00015 0.00412 0.00430 2.08358 A22 2.12629 -0.00009 0.00003 -0.00035 -0.00033 2.12596 A23 2.12748 0.00012 0.00006 0.00042 0.00046 2.12794 A24 2.02940 -0.00002 -0.00008 -0.00004 -0.00013 2.02927 D1 1.47034 -0.00216 -0.01703 -0.04341 -0.06049 1.40985 D2 -0.69168 -0.00068 -0.01888 -0.02771 -0.04661 -0.73830 D3 -2.72658 -0.00101 -0.01768 -0.02890 -0.04660 -2.77318 D4 -2.69411 -0.00092 -0.01912 -0.02705 -0.04617 -2.74028 D5 1.42706 0.00055 -0.02097 -0.01135 -0.03230 1.39476 D6 -0.60784 0.00023 -0.01978 -0.01254 -0.03228 -0.64013 D7 -0.68186 -0.00122 -0.01935 -0.03190 -0.05124 -0.73311 D8 -2.84389 0.00025 -0.02120 -0.01619 -0.03737 -2.88126 D9 1.40440 -0.00007 -0.02000 -0.01738 -0.03736 1.36705 D10 -0.11693 0.00020 -0.02897 0.11305 0.08413 -0.03280 D11 2.99753 0.00101 -0.02462 0.13764 0.11308 3.11060 D12 -2.25047 -0.00013 -0.02582 0.09822 0.07238 -2.17809 D13 0.86398 0.00068 -0.02146 0.12281 0.10133 0.96531 D14 2.02818 0.00014 -0.02569 0.10625 0.08054 2.10872 D15 -1.14055 0.00095 -0.02133 0.13084 0.10948 -1.03107 D16 1.87589 0.00100 -0.00142 0.04884 0.04740 1.92329 D17 -1.23929 0.00100 -0.00601 0.04989 0.04386 -1.19543 D18 -2.26201 0.00026 0.00100 0.03829 0.03931 -2.22271 D19 0.90599 0.00026 -0.00359 0.03934 0.03577 0.94176 D20 -0.21014 -0.00003 0.00109 0.03199 0.03307 -0.17707 D21 2.95787 -0.00003 -0.00350 0.03304 0.02953 2.98740 D22 3.12980 0.00045 0.00322 0.01461 0.01782 -3.13556 D23 0.01302 -0.00072 0.00113 -0.01166 -0.01053 0.00249 D24 0.01580 -0.00030 -0.00125 -0.01036 -0.01161 0.00419 D25 -3.10098 -0.00147 -0.00334 -0.03662 -0.03996 -3.14094 D26 -3.11384 -0.00012 -0.00390 -0.00087 -0.00478 -3.11862 D27 0.02345 0.00026 -0.00309 0.00694 0.00385 0.02730 D28 0.00078 -0.00015 0.00079 -0.00208 -0.00129 -0.00051 D29 3.13807 0.00023 0.00161 0.00573 0.00734 -3.13778 Item Value Threshold Converged? Maximum Force 0.004999 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.130808 0.001800 NO RMS Displacement 0.044513 0.001200 NO Predicted change in Energy=-5.697070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491374 0.629871 -0.500870 2 6 0 0.666419 0.562065 0.525797 3 6 0 -1.540359 -0.449968 -0.396869 4 6 0 -1.577139 -1.468134 0.441019 5 6 0 1.729225 -0.435360 0.125835 6 6 0 2.940141 -0.103674 -0.270381 7 1 0 -0.992668 1.590956 -0.410897 8 1 0 -0.067280 0.607347 -1.500744 9 1 0 0.266801 0.319678 1.503585 10 1 0 1.121686 1.543605 0.602733 11 1 0 -2.349577 -0.362837 -1.102385 12 1 0 -2.382062 -2.177280 0.410683 13 1 0 -0.824976 -1.649883 1.183438 14 1 0 1.449612 -1.472956 0.155149 15 1 0 3.660757 -0.842174 -0.566228 16 1 0 3.263911 0.920427 -0.312110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548911 0.000000 3 C 1.509052 2.597189 0.000000 4 C 2.543160 3.026954 1.319118 0.000000 5 C 2.541365 1.511418 3.311135 3.478219 0.000000 6 C 3.516604 2.499384 4.495642 4.772175 1.316556 7 H 1.087693 2.165313 2.113180 3.228838 3.435512 8 H 1.086329 2.155745 2.122832 3.218344 2.638263 9 H 2.165384 1.083751 2.733113 2.779466 2.146384 10 H 2.157501 1.084716 3.472754 4.047268 2.124344 11 H 2.190938 3.550022 1.077115 2.049497 4.260330 12 H 3.505100 4.100061 2.084277 1.073177 4.474160 13 H 2.854025 2.747629 2.109251 1.072365 3.019526 14 H 2.935927 2.211806 3.207983 3.040225 1.075012 15 H 4.405834 3.482882 5.218632 5.370468 2.091713 16 H 3.771236 2.752722 4.996617 5.450522 2.094090 6 7 8 9 10 6 C 0.000000 7 H 4.284682 0.000000 8 H 3.326248 1.735395 0.000000 9 H 3.236191 2.620620 3.036505 0.000000 10 H 2.604349 2.345247 2.591300 1.743663 0.000000 11 H 5.361017 2.477229 2.511738 3.755308 4.311800 12 H 5.752350 4.099391 4.094620 3.800751 5.114500 13 H 4.322090 3.615668 3.588039 2.274564 3.784848 14 H 2.068257 3.958876 3.061145 2.535914 3.067166 15 H 1.073404 5.253438 4.107638 4.141614 3.674955 16 H 1.074872 4.310202 3.550733 3.555323 2.411311 11 12 13 14 15 11 H 0.000000 12 H 2.362759 0.000000 13 H 3.034119 1.816539 0.000000 14 H 4.153022 3.904241 2.502486 0.000000 15 H 6.053209 6.265184 4.882165 2.409862 0.000000 16 H 5.812276 6.480373 5.055903 3.039456 1.824506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612714 1.061298 -0.201004 2 6 0 0.497518 0.492645 0.717225 3 6 0 -1.843089 0.204217 -0.370781 4 6 0 -2.078235 -0.988931 0.140275 5 6 0 1.365678 -0.520258 0.006797 6 6 0 2.622672 -0.311147 -0.324196 7 1 0 -0.930901 2.028916 0.180502 8 1 0 -0.184910 1.253277 -1.180923 9 1 0 0.045613 0.053582 1.598997 10 1 0 1.123559 1.311540 1.055000 11 1 0 -2.611973 0.635542 -0.989614 12 1 0 -2.998822 -1.502419 -0.061119 13 1 0 -1.383313 -1.509655 0.769478 14 1 0 0.900441 -1.454136 -0.252196 15 1 0 3.200294 -1.049290 -0.847353 16 1 0 3.129031 0.605705 -0.082674 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6062236 1.9188213 1.7121260 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7552197779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688635842 A.U. after 11 cycles Convg = 0.3241D-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 0.000424676 0.002371363 -0.000557626 2 6 0.000853517 0.000734050 -0.000463362 3 6 -0.002187029 -0.007320562 0.001969103 4 6 0.001115451 0.002394978 -0.001115371 5 6 -0.000228419 -0.000753888 0.000111383 6 6 0.000118761 0.000028018 0.000559278 7 1 -0.000055154 -0.000194919 0.001468485 8 1 0.000120361 -0.000011580 -0.000193911 9 1 -0.000214365 -0.000067096 0.000660952 10 1 -0.000356138 -0.000008215 -0.000743840 11 1 0.001196168 0.001956039 -0.001359167 12 1 -0.000364275 0.000125733 0.000247089 13 1 0.000555817 0.000709344 0.000055182 14 1 -0.000932048 0.000056588 -0.000538786 15 1 0.000011795 -0.000017902 0.000044213 16 1 -0.000059118 -0.000001949 -0.000143622 ------------------------------------------------------------------- Cartesian Forces: Max 0.007320562 RMS 0.001382687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003806436 RMS 0.000884686 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 Update second derivatives using D2CorX and points 5 6 DE= -7.34D-04 DEPred=-5.70D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 2.90D-01 DXNew= 2.4000D+00 8.6995D-01 Trust test= 1.29D+00 RLast= 2.90D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.00520 0.00721 0.01725 0.01871 Eigenvalues --- 0.03174 0.03194 0.03200 0.03440 0.03802 Eigenvalues --- 0.05206 0.05363 0.05656 0.09308 0.09926 Eigenvalues --- 0.11257 0.13013 0.14477 0.15999 0.16001 Eigenvalues --- 0.16007 0.16279 0.16511 0.21994 0.22627 Eigenvalues --- 0.23081 0.27852 0.31440 0.32664 0.35373 Eigenvalues --- 0.35428 0.35506 0.35581 0.36443 0.36535 Eigenvalues --- 0.36632 0.36718 0.36800 0.36811 0.62852 Eigenvalues --- 0.64782 1.150201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.61013715D-04 EMin= 2.59067610D-03 Quartic linear search produced a step of 0.57976. Iteration 1 RMS(Cart)= 0.06194751 RMS(Int)= 0.00216750 Iteration 2 RMS(Cart)= 0.00364376 RMS(Int)= 0.00002955 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00002936 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92702 -0.00094 0.00511 -0.00373 0.00138 2.92840 R2 2.85169 0.00129 0.00386 0.00651 0.01038 2.86207 R3 2.05544 -0.00003 0.00014 0.00000 0.00014 2.05558 R4 2.05286 0.00023 0.00012 0.00097 0.00109 2.05395 R5 2.85617 -0.00032 -0.00025 -0.00056 -0.00081 2.85536 R6 2.04799 0.00069 -0.00079 0.00324 0.00245 2.05044 R7 2.04982 -0.00021 -0.00077 -0.00101 -0.00178 2.04803 R8 2.49277 -0.00305 0.00037 -0.00593 -0.00556 2.48721 R9 2.03545 0.00015 -0.00005 0.00059 0.00054 2.03600 R10 2.02801 0.00018 0.00001 0.00067 0.00068 2.02869 R11 2.02648 0.00031 -0.00182 -0.00066 -0.00248 2.02400 R12 2.48793 -0.00007 0.00025 -0.00021 0.00004 2.48797 R13 2.03148 0.00017 -0.00037 -0.00116 -0.00152 2.02995 R14 2.02844 0.00001 0.00001 0.00007 0.00008 2.02852 R15 2.03121 -0.00001 0.00003 -0.00009 -0.00006 2.03116 A1 2.02929 -0.00194 0.01105 0.00205 0.01310 2.04239 A2 1.90536 0.00007 -0.00126 -0.00815 -0.00945 1.89591 A3 1.89374 0.00046 -0.00244 0.00186 -0.00055 1.89319 A4 1.88201 0.00106 0.00110 -0.00466 -0.00358 1.87843 A5 1.89649 0.00030 -0.00858 0.00347 -0.00511 1.89138 A6 1.84874 0.00022 -0.00079 0.00593 0.00512 1.85386 A7 1.95963 -0.00140 -0.00252 0.00181 -0.00073 1.95890 A8 1.90942 0.00026 0.00080 -0.00004 0.00073 1.91015 A9 1.89772 0.00011 0.00531 -0.00817 -0.00287 1.89485 A10 1.92884 -0.00002 -0.00535 0.00111 -0.00425 1.92460 A11 1.89736 0.00112 0.00487 0.00240 0.00727 1.90463 A12 1.86832 0.00000 -0.00287 0.00279 -0.00006 1.86825 A13 2.23379 -0.00226 0.00736 -0.00116 0.00612 2.23991 A14 2.00337 -0.00155 -0.00635 -0.01235 -0.01878 1.98459 A15 2.04602 0.00381 -0.00084 0.01355 0.01262 2.05865 A16 2.10946 0.00053 -0.00120 0.00191 0.00063 2.11009 A17 2.15437 -0.00111 0.00235 -0.00513 -0.00286 2.15152 A18 2.01934 0.00058 -0.00101 0.00330 0.00221 2.02155 A19 2.16535 0.00041 0.00088 0.00117 0.00205 2.16740 A20 2.03403 -0.00091 -0.00333 -0.00339 -0.00672 2.02730 A21 2.08358 0.00050 0.00249 0.00230 0.00478 2.08836 A22 2.12596 -0.00001 -0.00019 -0.00003 -0.00023 2.12573 A23 2.12794 0.00000 0.00027 -0.00003 0.00024 2.12818 A24 2.02927 0.00001 -0.00008 0.00008 0.00000 2.02927 D1 1.40985 -0.00113 -0.03507 -0.02405 -0.05911 1.35074 D2 -0.73830 -0.00033 -0.02703 -0.02669 -0.05370 -0.79200 D3 -2.77318 -0.00053 -0.02702 -0.02540 -0.05241 -2.82559 D4 -2.74028 -0.00106 -0.02677 -0.03530 -0.06208 -2.80236 D5 1.39476 -0.00026 -0.01872 -0.03794 -0.05667 1.33809 D6 -0.64013 -0.00046 -0.01872 -0.03665 -0.05538 -0.69550 D7 -0.73311 -0.00051 -0.02971 -0.03161 -0.06132 -0.79443 D8 -2.88126 0.00029 -0.02167 -0.03424 -0.05591 -2.93716 D9 1.36705 0.00009 -0.02166 -0.03296 -0.05462 1.31243 D10 -0.03280 0.00050 0.04877 0.09317 0.14196 0.10916 D11 3.11060 0.00029 0.06556 0.06523 0.13084 -3.04174 D12 -2.17809 0.00092 0.04196 0.10618 0.14811 -2.02998 D13 0.96531 0.00070 0.05875 0.07824 0.13699 1.10230 D14 2.10872 -0.00004 0.04669 0.09990 0.14654 2.25526 D15 -1.03107 -0.00026 0.06347 0.07196 0.13542 -0.89564 D16 1.92329 0.00054 0.02748 0.04248 0.06994 1.99323 D17 -1.19543 0.00062 0.02543 0.03825 0.06368 -1.13175 D18 -2.22271 -0.00013 0.02279 0.04450 0.06730 -2.15540 D19 0.94176 -0.00005 0.02074 0.04027 0.06104 1.00281 D20 -0.17707 0.00052 0.01917 0.04994 0.06910 -0.10797 D21 2.98740 0.00061 0.01712 0.04571 0.06284 3.05024 D22 -3.13556 -0.00047 0.01033 -0.03035 -0.02005 3.12758 D23 0.00249 0.00002 -0.00610 -0.00196 -0.00809 -0.00559 D24 0.00419 -0.00026 -0.00673 -0.00185 -0.00855 -0.00436 D25 -3.14094 0.00023 -0.02317 0.02655 0.00341 -3.13753 D26 -3.11862 0.00001 -0.00277 -0.00445 -0.00724 -3.12585 D27 0.02730 -0.00008 0.00223 -0.01051 -0.00830 0.01901 D28 -0.00051 -0.00009 -0.00075 -0.00018 -0.00091 -0.00142 D29 -3.13778 -0.00019 0.00426 -0.00624 -0.00197 -3.13975 Item Value Threshold Converged? Maximum Force 0.003806 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.171991 0.001800 NO RMS Displacement 0.061824 0.001200 NO Predicted change in Energy=-4.163970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503706 0.633102 -0.482626 2 6 0 0.681603 0.569443 0.513560 3 6 0 -1.522927 -0.484932 -0.411687 4 6 0 -1.603062 -1.462116 0.466385 5 6 0 1.731554 -0.431129 0.089830 6 6 0 2.956908 -0.110278 -0.269254 7 1 0 -1.033193 1.571468 -0.333132 8 1 0 -0.103322 0.668011 -1.492497 9 1 0 0.308938 0.326936 1.503327 10 1 0 1.132924 1.552780 0.576201 11 1 0 -2.268208 -0.441659 -1.188527 12 1 0 -2.390054 -2.190143 0.410711 13 1 0 -0.910768 -1.584238 1.274452 14 1 0 1.426108 -1.460900 0.076057 15 1 0 3.668623 -0.852425 -0.577415 16 1 0 3.301699 0.907760 -0.267631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549644 0.000000 3 C 1.514544 2.612994 0.000000 4 C 2.549342 3.057639 1.316176 0.000000 5 C 2.541000 1.510989 3.293335 3.510612 0.000000 6 C 3.545982 2.500366 4.497729 4.812687 1.316578 7 H 1.087766 2.159043 2.115370 3.188512 3.439930 8 H 1.086906 2.156406 2.124312 3.259429 2.660571 9 H 2.167519 1.085047 2.771667 2.816328 2.143939 10 H 2.155337 1.083773 3.490234 4.072748 2.128569 11 H 2.183317 3.552579 1.077403 2.054869 4.199096 12 H 3.510992 4.130492 2.082304 1.073535 4.492743 13 H 2.858254 2.784411 2.103872 1.071055 3.116866 14 H 2.901923 2.206353 3.144394 3.054215 1.074205 15 H 4.429910 3.483421 5.207178 5.408503 2.091636 16 H 3.821357 2.754926 5.023679 5.496524 2.094220 6 7 8 9 10 6 C 0.000000 7 H 4.330503 0.000000 8 H 3.386305 1.739259 0.000000 9 H 3.216356 2.592829 3.043231 0.000000 10 H 2.609113 2.349319 2.567222 1.743906 0.000000 11 H 5.315704 2.511900 2.451631 3.805063 4.319693 12 H 5.777386 4.067442 4.125576 3.848903 5.142784 13 H 4.417522 3.543698 3.657950 2.278739 3.808557 14 H 2.070451 3.925667 3.054796 2.545885 3.068936 15 H 1.073445 5.295470 4.168534 4.124059 3.680436 16 H 1.074842 4.385896 3.626561 3.525658 2.414888 11 12 13 14 15 11 H 0.000000 12 H 2.372679 0.000000 13 H 3.035523 1.816991 0.000000 14 H 4.035592 3.899600 2.629135 0.000000 15 H 5.982320 6.282790 4.993574 2.413740 0.000000 16 H 5.804554 6.515612 5.131564 3.040808 1.824514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619595 1.063883 -0.194826 2 6 0 0.513081 0.508400 0.705109 3 6 0 -1.830960 0.178587 -0.401433 4 6 0 -2.109553 -0.971417 0.174932 5 6 0 1.365734 -0.511583 -0.013017 6 6 0 2.636292 -0.336082 -0.310103 7 1 0 -0.967271 2.005033 0.225405 8 1 0 -0.199917 1.302835 -1.168549 9 1 0 0.082236 0.074172 1.601293 10 1 0 1.138860 1.334669 1.021723 11 1 0 -2.539575 0.572648 -1.110925 12 1 0 -3.017459 -1.496839 -0.053356 13 1 0 -1.468329 -1.438680 0.894414 14 1 0 0.873593 -1.422160 -0.300358 15 1 0 3.202741 -1.081927 -0.834636 16 1 0 3.165125 0.559526 -0.038980 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6073948 1.8975672 1.7005512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3681664870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689119447 A.U. after 12 cycles Convg = 0.6926D-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 0.000457767 0.001190084 -0.000293519 2 6 -0.001346667 -0.001560184 -0.000249153 3 6 0.000375990 -0.001272311 -0.001262281 4 6 0.000041746 0.000667289 0.000442786 5 6 -0.000248098 0.000352392 0.000484854 6 6 -0.000112145 -0.000184612 0.000290884 7 1 -0.000492453 -0.000093039 0.000356133 8 1 0.000079416 0.000279613 0.000590154 9 1 -0.000142796 0.000061841 0.000155665 10 1 0.000236741 0.000323859 -0.000571568 11 1 0.000346276 0.000647763 -0.000215417 12 1 0.000155883 -0.000047814 0.000039985 13 1 0.001475691 0.000259565 0.000855711 14 1 -0.000757395 -0.000621251 -0.000543951 15 1 -0.000015178 0.000004971 -0.000023005 16 1 -0.000054780 -0.000008167 -0.000057277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001560184 RMS 0.000591102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005956044 RMS 0.001224848 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.84D-04 DEPred=-4.16D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 4.18D-01 DXNew= 2.4000D+00 1.2540D+00 Trust test= 1.16D+00 RLast= 4.18D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00522 0.00695 0.01738 0.01887 Eigenvalues --- 0.03165 0.03199 0.03200 0.03482 0.03788 Eigenvalues --- 0.05208 0.05349 0.05625 0.09355 0.10007 Eigenvalues --- 0.11476 0.13065 0.14286 0.16000 0.16001 Eigenvalues --- 0.16010 0.16312 0.16521 0.21988 0.22948 Eigenvalues --- 0.23310 0.27887 0.31436 0.32307 0.35404 Eigenvalues --- 0.35437 0.35529 0.35661 0.36443 0.36535 Eigenvalues --- 0.36632 0.36717 0.36801 0.36813 0.62864 Eigenvalues --- 0.64360 1.187621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.93004270D-04 EMin= 2.04567629D-03 Quartic linear search produced a step of 0.31672. Iteration 1 RMS(Cart)= 0.03385236 RMS(Int)= 0.00057591 Iteration 2 RMS(Cart)= 0.00096616 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92840 -0.00213 0.00044 -0.00288 -0.00244 2.92596 R2 2.86207 -0.00181 0.00329 -0.00032 0.00296 2.86504 R3 2.05558 0.00021 0.00004 0.00093 0.00097 2.05655 R4 2.05395 -0.00051 0.00035 -0.00190 -0.00156 2.05240 R5 2.85536 -0.00057 -0.00026 -0.00056 -0.00081 2.85454 R6 2.05044 0.00018 0.00078 0.00003 0.00080 2.05125 R7 2.04803 0.00036 -0.00056 0.00124 0.00068 2.04871 R8 2.48721 0.00014 -0.00176 0.00084 -0.00092 2.48629 R9 2.03600 -0.00006 0.00017 -0.00017 0.00000 2.03600 R10 2.02869 -0.00008 0.00021 -0.00027 -0.00005 2.02864 R11 2.02400 0.00157 -0.00078 0.00105 0.00026 2.02426 R12 2.48797 -0.00027 0.00001 -0.00048 -0.00047 2.48750 R13 2.02995 0.00082 -0.00048 0.00003 -0.00045 2.02950 R14 2.02852 -0.00001 0.00002 -0.00002 0.00001 2.02852 R15 2.03116 -0.00003 -0.00002 -0.00005 -0.00007 2.03109 A1 2.04239 -0.00596 0.00415 -0.00508 -0.00093 2.04145 A2 1.89591 0.00184 -0.00299 0.00281 -0.00019 1.89571 A3 1.89319 0.00140 -0.00017 -0.00015 -0.00033 1.89287 A4 1.87843 0.00190 -0.00113 -0.00440 -0.00552 1.87290 A5 1.89138 0.00182 -0.00162 0.00634 0.00471 1.89610 A6 1.85386 -0.00062 0.00162 0.00099 0.00261 1.85646 A7 1.95890 -0.00164 -0.00023 0.00414 0.00391 1.96280 A8 1.91015 0.00025 0.00023 -0.00034 -0.00011 1.91003 A9 1.89485 0.00046 -0.00091 -0.00147 -0.00238 1.89247 A10 1.92460 0.00019 -0.00135 0.00104 -0.00031 1.92429 A11 1.90463 0.00086 0.00230 -0.00455 -0.00224 1.90239 A12 1.86825 -0.00004 -0.00002 0.00097 0.00095 1.86921 A13 2.23991 -0.00436 0.00194 -0.00456 -0.00263 2.23728 A14 1.98459 0.00140 -0.00595 0.00560 -0.00036 1.98423 A15 2.05865 0.00295 0.00400 -0.00107 0.00292 2.06156 A16 2.11009 0.00061 0.00020 0.00149 0.00166 2.11175 A17 2.15152 -0.00100 -0.00090 -0.00159 -0.00252 2.14900 A18 2.02155 0.00039 0.00070 0.00021 0.00088 2.02243 A19 2.16740 0.00039 0.00065 -0.00001 0.00063 2.16804 A20 2.02730 -0.00056 -0.00213 0.00118 -0.00095 2.02636 A21 2.08836 0.00017 0.00151 -0.00123 0.00028 2.08864 A22 2.12573 0.00001 -0.00007 -0.00001 -0.00008 2.12565 A23 2.12818 -0.00004 0.00007 -0.00012 -0.00005 2.12813 A24 2.02927 0.00002 0.00000 0.00014 0.00014 2.02940 D1 1.35074 -0.00095 -0.01872 -0.01693 -0.03564 1.31509 D2 -0.79200 -0.00025 -0.01701 -0.02084 -0.03785 -0.82984 D3 -2.82559 -0.00059 -0.01660 -0.02099 -0.03759 -2.86318 D4 -2.80236 -0.00118 -0.01966 -0.02414 -0.04381 -2.84617 D5 1.33809 -0.00048 -0.01795 -0.02806 -0.04601 1.29208 D6 -0.69550 -0.00083 -0.01754 -0.02821 -0.04575 -0.74125 D7 -0.79443 -0.00020 -0.01942 -0.02158 -0.04100 -0.83544 D8 -2.93716 0.00050 -0.01771 -0.02550 -0.04321 -2.98037 D9 1.31243 0.00015 -0.01730 -0.02565 -0.04295 1.26948 D10 0.10916 0.00032 0.04496 0.02910 0.07405 0.18322 D11 -3.04174 0.00022 0.04144 0.02555 0.06701 -2.97473 D12 -2.02998 0.00052 0.04691 0.03250 0.07939 -1.95058 D13 1.10230 0.00043 0.04339 0.02895 0.07235 1.17465 D14 2.25526 -0.00064 0.04641 0.03042 0.07682 2.33208 D15 -0.89564 -0.00073 0.04289 0.02687 0.06978 -0.82587 D16 1.99323 0.00042 0.02215 0.01831 0.04046 2.03369 D17 -1.13175 0.00060 0.02017 0.02243 0.04260 -1.08915 D18 -2.15540 -0.00027 0.02132 0.02150 0.04281 -2.11259 D19 1.00281 -0.00009 0.01933 0.02562 0.04495 1.04776 D20 -0.10797 0.00030 0.02188 0.02058 0.04246 -0.06551 D21 3.05024 0.00048 0.01990 0.02470 0.04460 3.09484 D22 3.12758 0.00003 -0.00635 0.00324 -0.00313 3.12446 D23 -0.00559 -0.00023 -0.00256 -0.01188 -0.01446 -0.02006 D24 -0.00436 0.00013 -0.00271 0.00689 0.00420 -0.00015 D25 -3.13753 -0.00012 0.00108 -0.00823 -0.00713 3.13852 D26 -3.12585 0.00012 -0.00229 0.00271 0.00042 -3.12544 D27 0.01901 0.00004 -0.00263 0.00075 -0.00188 0.01713 D28 -0.00142 -0.00007 -0.00029 -0.00152 -0.00181 -0.00323 D29 -3.13975 -0.00016 -0.00062 -0.00348 -0.00410 3.13934 Item Value Threshold Converged? Maximum Force 0.005956 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.093665 0.001800 NO RMS Displacement 0.033683 0.001200 NO Predicted change in Energy=-1.313930D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.513395 0.640352 -0.476323 2 6 0 0.684463 0.573352 0.502470 3 6 0 -1.511875 -0.499147 -0.419951 4 6 0 -1.605759 -1.454604 0.479673 5 6 0 1.726545 -0.431601 0.071283 6 6 0 2.961715 -0.120849 -0.261146 7 1 0 -1.062480 1.561474 -0.290865 8 1 0 -0.126567 0.713147 -1.488568 9 1 0 0.324084 0.337020 1.498726 10 1 0 1.140931 1.555390 0.553268 11 1 0 -2.228393 -0.487020 -1.224475 12 1 0 -2.374268 -2.201338 0.414869 13 1 0 -0.935237 -1.544660 1.310182 14 1 0 1.405532 -1.455491 0.026492 15 1 0 3.667093 -0.866137 -0.576235 16 1 0 3.320730 0.891794 -0.231646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548351 0.000000 3 C 1.516113 2.612474 0.000000 4 C 2.548730 3.059124 1.315688 0.000000 5 C 2.542890 1.510559 3.276163 3.509639 0.000000 6 C 3.564004 2.500180 4.492365 4.815552 1.316329 7 H 1.088281 2.158142 2.113003 3.160002 3.447051 8 H 1.086083 2.154425 2.128539 3.280415 2.679106 9 H 2.166610 1.085473 2.784105 2.823593 2.143658 10 H 2.152707 1.084132 3.493660 4.075511 2.126826 11 H 2.184471 3.548445 1.077406 2.056213 4.162162 12 H 3.511734 4.130668 2.082811 1.073508 4.479586 13 H 2.853739 2.786001 2.102135 1.071193 3.139881 14 H 2.885768 2.205152 3.102446 3.045200 1.073967 15 H 4.444769 3.483075 5.194306 5.409639 2.091369 16 H 3.850144 2.755039 5.032321 5.502895 2.093936 6 7 8 9 10 6 C 0.000000 7 H 4.361793 0.000000 8 H 3.426310 1.740713 0.000000 9 H 3.203731 2.573807 3.044418 0.000000 10 H 2.605438 2.359580 2.546570 1.745152 0.000000 11 H 5.291437 2.535214 2.434711 3.822303 4.322517 12 H 5.766989 4.046926 4.143605 3.859937 5.146726 13 H 4.436502 3.496801 3.685735 2.272038 3.807060 14 H 2.070196 3.910738 3.057078 2.559316 3.068047 15 H 1.073449 5.323870 4.209317 4.114457 3.677100 16 H 1.074805 4.434468 3.673640 3.504548 2.409975 11 12 13 14 15 11 H 0.000000 12 H 2.376472 0.000000 13 H 3.035678 1.817587 0.000000 14 H 3.963365 3.872211 2.671144 0.000000 15 H 5.943122 6.266027 5.020000 2.413560 0.000000 16 H 5.803413 6.512946 5.140700 3.040455 1.824563 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628611 1.069114 -0.194375 2 6 0 0.515552 0.520965 0.693215 3 6 0 -1.822286 0.160983 -0.415815 4 6 0 -2.110483 -0.967414 0.196311 5 6 0 1.361529 -0.504604 -0.023946 6 6 0 2.639502 -0.348899 -0.298286 7 1 0 -1.000780 1.990869 0.248584 8 1 0 -0.214230 1.339671 -1.161155 9 1 0 0.097113 0.095284 1.599832 10 1 0 1.145311 1.351272 0.992107 11 1 0 -2.507364 0.521539 -1.165129 12 1 0 -3.002800 -1.514035 -0.043257 13 1 0 -1.485597 -1.400154 0.951102 14 1 0 0.856942 -1.401053 -0.332454 15 1 0 3.200536 -1.098310 -0.823565 16 1 0 3.179647 0.534040 -0.008686 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5870125 1.8979385 1.7011051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3720360826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689303450 A.U. after 10 cycles Convg = 0.4288D-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 -0.000460603 0.000812000 0.000269875 2 6 -0.001079332 -0.000826519 0.000452069 3 6 0.000954486 -0.000407723 -0.002156242 4 6 0.000786869 -0.000297684 0.000307693 5 6 -0.000831763 0.000114544 -0.000154904 6 6 0.000079884 -0.000022453 0.000045703 7 1 0.000143375 0.000100925 0.000007980 8 1 -0.000056699 -0.000042747 0.000206691 9 1 0.000019226 0.000087285 -0.000007777 10 1 0.000000548 0.000239222 -0.000107698 11 1 0.000109493 0.000562553 0.000081328 12 1 -0.000028488 0.000145882 0.000160833 13 1 0.001080604 0.000328624 0.001109661 14 1 -0.000749335 -0.000801613 -0.000274410 15 1 0.000016681 0.000003067 0.000079793 16 1 0.000015054 0.000004638 -0.000020595 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156242 RMS 0.000551439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005933431 RMS 0.001242067 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.84D-04 DEPred=-1.31D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 2.44D-01 DXNew= 2.4000D+00 7.3155D-01 Trust test= 1.40D+00 RLast= 2.44D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00522 0.00650 0.01762 0.01889 Eigenvalues --- 0.03143 0.03199 0.03217 0.03692 0.03804 Eigenvalues --- 0.05211 0.05336 0.05585 0.09374 0.09905 Eigenvalues --- 0.11394 0.13109 0.14480 0.16000 0.16005 Eigenvalues --- 0.16009 0.16265 0.16526 0.22008 0.22438 Eigenvalues --- 0.23437 0.27895 0.31368 0.31582 0.35397 Eigenvalues --- 0.35458 0.35479 0.35628 0.36444 0.36539 Eigenvalues --- 0.36632 0.36769 0.36802 0.36816 0.62905 Eigenvalues --- 0.63043 0.824271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.83052456D-04 EMin= 1.78437426D-03 Quartic linear search produced a step of 0.83401. Iteration 1 RMS(Cart)= 0.03820057 RMS(Int)= 0.00062358 Iteration 2 RMS(Cart)= 0.00105816 RMS(Int)= 0.00001028 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92596 -0.00190 -0.00204 -0.00236 -0.00440 2.92156 R2 2.86504 -0.00218 0.00247 0.00119 0.00366 2.86870 R3 2.05655 0.00001 0.00081 -0.00005 0.00076 2.05731 R4 2.05240 -0.00022 -0.00130 -0.00075 -0.00205 2.05035 R5 2.85454 -0.00045 -0.00068 -0.00025 -0.00093 2.85362 R6 2.05125 -0.00003 0.00067 -0.00039 0.00028 2.05153 R7 2.04871 0.00021 0.00057 0.00080 0.00136 2.05008 R8 2.48629 0.00082 -0.00077 0.00079 0.00002 2.48631 R9 2.03600 -0.00013 0.00000 -0.00044 -0.00044 2.03556 R10 2.02864 -0.00009 -0.00004 -0.00015 -0.00019 2.02845 R11 2.02426 0.00151 0.00022 0.00096 0.00118 2.02544 R12 2.48750 0.00007 -0.00039 0.00037 -0.00002 2.48748 R13 2.02950 0.00100 -0.00037 0.00090 0.00052 2.03002 R14 2.02852 -0.00001 0.00001 -0.00006 -0.00005 2.02847 R15 2.03109 0.00001 -0.00006 0.00010 0.00004 2.03113 A1 2.04145 -0.00593 -0.00078 -0.00611 -0.00690 2.03456 A2 1.89571 0.00145 -0.00016 -0.00126 -0.00144 1.89428 A3 1.89287 0.00176 -0.00027 0.00113 0.00086 1.89373 A4 1.87290 0.00241 -0.00461 0.00579 0.00116 1.87407 A5 1.89610 0.00140 0.00393 0.00003 0.00397 1.90006 A6 1.85646 -0.00072 0.00218 0.00102 0.00320 1.85966 A7 1.96280 -0.00264 0.00326 -0.00268 0.00058 1.96339 A8 1.91003 0.00063 -0.00010 0.00048 0.00038 1.91042 A9 1.89247 0.00076 -0.00198 0.00120 -0.00078 1.89170 A10 1.92429 0.00042 -0.00026 0.00001 -0.00025 1.92404 A11 1.90239 0.00128 -0.00187 0.00169 -0.00018 1.90221 A12 1.86921 -0.00033 0.00080 -0.00059 0.00021 1.86941 A13 2.23728 -0.00416 -0.00219 -0.00718 -0.00941 2.22787 A14 1.98423 0.00159 -0.00030 0.00288 0.00255 1.98678 A15 2.06156 0.00257 0.00243 0.00419 0.00659 2.06816 A16 2.11175 0.00039 0.00139 0.00076 0.00213 2.11388 A17 2.14900 -0.00066 -0.00210 -0.00097 -0.00309 2.14591 A18 2.02243 0.00027 0.00074 0.00024 0.00096 2.02339 A19 2.16804 0.00031 0.00053 -0.00053 -0.00001 2.16803 A20 2.02636 -0.00054 -0.00079 0.00100 0.00020 2.02656 A21 2.08864 0.00023 0.00023 -0.00033 -0.00010 2.08854 A22 2.12565 -0.00001 -0.00007 -0.00029 -0.00036 2.12529 A23 2.12813 0.00002 -0.00004 0.00052 0.00048 2.12860 A24 2.02940 -0.00002 0.00011 -0.00023 -0.00012 2.02928 D1 1.31509 -0.00117 -0.02973 -0.01521 -0.04494 1.27015 D2 -0.82984 -0.00035 -0.03156 -0.01373 -0.04530 -0.87515 D3 -2.86318 -0.00073 -0.03135 -0.01397 -0.04532 -2.90850 D4 -2.84617 -0.00102 -0.03654 -0.01287 -0.04939 -2.89556 D5 1.29208 -0.00019 -0.03837 -0.01139 -0.04975 1.24233 D6 -0.74125 -0.00057 -0.03816 -0.01162 -0.04977 -0.79103 D7 -0.83544 -0.00017 -0.03420 -0.01172 -0.04592 -0.88136 D8 -2.98037 0.00066 -0.03603 -0.01024 -0.04628 -3.02665 D9 1.26948 0.00028 -0.03582 -0.01048 -0.04630 1.22318 D10 0.18322 0.00013 0.06176 0.00709 0.06884 0.25206 D11 -2.97473 0.00002 0.05589 -0.00103 0.05487 -2.91987 D12 -1.95058 0.00039 0.06621 0.00833 0.07453 -1.87605 D13 1.17465 0.00029 0.06034 0.00021 0.06056 1.23521 D14 2.33208 -0.00071 0.06407 0.00414 0.06820 2.40029 D15 -0.82587 -0.00081 0.05820 -0.00398 0.05423 -0.77164 D16 2.03369 0.00041 0.03374 0.01936 0.05310 2.08679 D17 -1.08915 0.00046 0.03553 0.01054 0.04607 -1.04308 D18 -2.11259 -0.00032 0.03571 0.01812 0.05382 -2.05877 D19 1.04776 -0.00027 0.03749 0.00930 0.04679 1.09455 D20 -0.06551 0.00028 0.03541 0.01841 0.05383 -0.01169 D21 3.09484 0.00033 0.03720 0.00959 0.04679 -3.14156 D22 3.12446 -0.00022 -0.00261 -0.01482 -0.01744 3.10701 D23 -0.02006 0.00007 -0.01206 0.00138 -0.01069 -0.03075 D24 -0.00015 -0.00011 0.00350 -0.00637 -0.00286 -0.00301 D25 3.13852 0.00018 -0.00595 0.00983 0.00389 -3.14077 D26 -3.12544 -0.00004 0.00035 -0.00959 -0.00924 -3.13468 D27 0.01713 0.00002 -0.00156 -0.00516 -0.00672 0.01041 D28 -0.00323 -0.00010 -0.00151 -0.00046 -0.00197 -0.00520 D29 3.13934 -0.00004 -0.00342 0.00397 0.00055 3.13989 Item Value Threshold Converged? Maximum Force 0.005933 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.106879 0.001800 NO RMS Displacement 0.037943 0.001200 NO Predicted change in Energy=-1.399832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526929 0.653503 -0.472295 2 6 0 0.682290 0.581917 0.488356 3 6 0 -1.496505 -0.513866 -0.431654 4 6 0 -1.588248 -1.450712 0.487566 5 6 0 1.710835 -0.432171 0.047871 6 6 0 2.959624 -0.139380 -0.247917 7 1 0 -1.094182 1.555248 -0.247999 8 1 0 -0.155547 0.765997 -1.485527 9 1 0 0.334590 0.352997 1.490989 10 1 0 1.146686 1.561567 0.527494 11 1 0 -2.192585 -0.530373 -1.253543 12 1 0 -2.339165 -2.215364 0.427282 13 1 0 -0.933999 -1.502058 1.334984 14 1 0 1.370122 -1.447965 -0.030066 15 1 0 3.657069 -0.891893 -0.563395 16 1 0 3.339063 0.864237 -0.184391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546023 0.000000 3 C 1.518052 2.606589 0.000000 4 C 2.544691 3.047445 1.315698 0.000000 5 C 2.541033 1.510068 3.244017 3.480618 0.000000 6 C 3.582606 2.499723 4.475610 4.789955 1.316318 7 H 1.088681 2.155329 2.115851 3.133840 3.450433 8 H 1.084997 2.152225 2.132339 3.295380 2.696349 9 H 2.164949 1.085621 2.793012 2.820910 2.143158 10 H 2.150615 1.084854 3.494831 4.068818 2.126803 11 H 2.187767 3.540665 1.077174 2.060026 4.115824 12 H 3.510533 4.117974 2.083973 1.073408 4.441422 13 H 2.842255 2.769860 2.100939 1.071819 3.129930 14 H 2.865404 2.205062 3.041605 3.003316 1.074243 15 H 4.461210 3.482471 5.169099 5.378675 2.091129 16 H 3.882421 2.755129 5.034186 5.485336 2.094218 6 7 8 9 10 6 C 0.000000 7 H 4.393757 0.000000 8 H 3.472129 1.742248 0.000000 9 H 3.187010 2.551642 3.044742 0.000000 10 H 2.604079 2.371269 2.526064 1.745984 0.000000 11 H 5.263974 2.562699 2.425679 3.833982 4.324238 12 H 5.730861 4.027841 4.161195 3.857061 5.140662 13 H 4.418458 3.446537 3.702074 2.252751 3.790394 14 H 2.070355 3.890961 3.057395 2.574763 3.068889 15 H 1.073421 5.353724 4.258517 4.099892 3.675803 16 H 1.074828 4.487227 3.730269 3.477804 2.408229 11 12 13 14 15 11 H 0.000000 12 H 2.384503 0.000000 13 H 3.037875 1.818577 0.000000 14 H 3.877081 3.815348 2.678668 0.000000 15 H 5.901310 6.219955 5.005402 2.413252 0.000000 16 H 5.804064 6.488480 5.115361 3.040859 1.824490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642628 1.078797 -0.197110 2 6 0 0.514170 0.543469 0.677778 3 6 0 -1.810093 0.136799 -0.429799 4 6 0 -2.089596 -0.972438 0.220226 5 6 0 1.348088 -0.492349 -0.037741 6 6 0 2.634877 -0.365309 -0.284168 7 1 0 -1.039498 1.979852 0.267456 8 1 0 -0.237320 1.379138 -1.157704 9 1 0 0.111036 0.131069 1.597550 10 1 0 1.149178 1.378611 0.953841 11 1 0 -2.481338 0.459481 -1.208008 12 1 0 -2.966468 -1.546016 -0.012815 13 1 0 -1.472383 -1.358485 1.006872 14 1 0 0.828788 -1.374279 -0.364122 15 1 0 3.188801 -1.124920 -0.802234 16 1 0 3.190293 0.501738 0.024051 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5157655 1.9152719 1.7119256 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6171163586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689490667 A.U. after 10 cycles Convg = 0.8957D-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 -0.001310225 0.000060421 0.000648150 2 6 -0.000287378 -0.000014370 0.000506760 3 6 0.001242549 0.001149941 -0.001660521 4 6 0.000408960 -0.000317296 0.000501676 5 6 -0.000308402 -0.000195541 0.000113677 6 6 0.000146270 -0.000017913 0.000037549 7 1 0.000153004 -0.000085120 -0.000478142 8 1 0.000017165 -0.000149139 -0.000337000 9 1 0.000104603 0.000020639 -0.000074683 10 1 -0.000185013 -0.000150107 0.000216241 11 1 -0.000040100 0.000132230 0.000241096 12 1 0.000175536 -0.000126847 -0.000118547 13 1 0.000598488 0.000128322 0.000744303 14 1 -0.000711538 -0.000444697 -0.000182121 15 1 -0.000001615 0.000017819 -0.000123128 16 1 -0.000002305 -0.000008343 -0.000035310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660521 RMS 0.000481520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004132690 RMS 0.000882615 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 Update second derivatives using D2CorX and points 7 8 9 DE= -1.87D-04 DEPred=-1.40D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 2.46D-01 DXNew= 2.4000D+00 7.3756D-01 Trust test= 1.34D+00 RLast= 2.46D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00522 0.00625 0.01779 0.01906 Eigenvalues --- 0.03173 0.03200 0.03301 0.03698 0.03830 Eigenvalues --- 0.05290 0.05332 0.05547 0.09427 0.09973 Eigenvalues --- 0.11544 0.13113 0.14410 0.16000 0.16003 Eigenvalues --- 0.16007 0.16312 0.16529 0.21832 0.22132 Eigenvalues --- 0.23417 0.28404 0.30419 0.31518 0.35400 Eigenvalues --- 0.35451 0.35543 0.35760 0.36468 0.36563 Eigenvalues --- 0.36632 0.36779 0.36802 0.36820 0.55640 Eigenvalues --- 0.62946 0.682611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.57236821D-05 EMin= 1.86280027D-03 Quartic linear search produced a step of 0.52753. Iteration 1 RMS(Cart)= 0.02690427 RMS(Int)= 0.00024423 Iteration 2 RMS(Cart)= 0.00034353 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92156 -0.00065 -0.00232 0.00064 -0.00168 2.91988 R2 2.86870 -0.00227 0.00193 -0.00308 -0.00114 2.86756 R3 2.05731 -0.00025 0.00040 -0.00075 -0.00035 2.05696 R4 2.05035 0.00031 -0.00108 0.00099 -0.00009 2.05025 R5 2.85362 -0.00011 -0.00049 0.00075 0.00026 2.85387 R6 2.05153 -0.00011 0.00015 -0.00012 0.00002 2.05155 R7 2.05008 -0.00021 0.00072 -0.00063 0.00009 2.05017 R8 2.48631 0.00093 0.00001 0.00072 0.00073 2.48704 R9 2.03556 -0.00016 -0.00023 -0.00041 -0.00065 2.03492 R10 2.02845 -0.00003 -0.00010 0.00007 -0.00003 2.02841 R11 2.02544 0.00095 0.00062 0.00048 0.00111 2.02655 R12 2.48748 0.00016 -0.00001 0.00014 0.00013 2.48761 R13 2.03002 0.00066 0.00027 0.00015 0.00042 2.03045 R14 2.02847 0.00002 -0.00003 0.00010 0.00007 2.02854 R15 2.03113 -0.00001 0.00002 -0.00005 -0.00003 2.03110 A1 2.03456 -0.00413 -0.00364 -0.00541 -0.00905 2.02551 A2 1.89428 0.00123 -0.00076 0.00506 0.00430 1.89858 A3 1.89373 0.00132 0.00046 0.00005 0.00050 1.89423 A4 1.87407 0.00162 0.00061 0.00173 0.00234 1.87641 A5 1.90006 0.00080 0.00209 -0.00059 0.00149 1.90156 A6 1.85966 -0.00061 0.00169 -0.00045 0.00122 1.86089 A7 1.96339 -0.00234 0.00031 -0.00244 -0.00214 1.96125 A8 1.91042 0.00064 0.00020 0.00006 0.00026 1.91068 A9 1.89170 0.00075 -0.00041 0.00197 0.00156 1.89325 A10 1.92404 0.00036 -0.00013 -0.00031 -0.00044 1.92360 A11 1.90221 0.00108 -0.00009 0.00125 0.00116 1.90337 A12 1.86941 -0.00039 0.00011 -0.00039 -0.00028 1.86913 A13 2.22787 -0.00241 -0.00496 -0.00254 -0.00752 2.22035 A14 1.98678 0.00120 0.00134 0.00440 0.00573 1.99251 A15 2.06816 0.00121 0.00348 -0.00168 0.00178 2.06994 A16 2.11388 0.00012 0.00112 -0.00014 0.00097 2.11485 A17 2.14591 -0.00021 -0.00163 0.00031 -0.00132 2.14458 A18 2.02339 0.00010 0.00050 -0.00014 0.00036 2.02374 A19 2.16803 0.00040 0.00000 0.00089 0.00087 2.16890 A20 2.02656 -0.00068 0.00011 -0.00141 -0.00131 2.02525 A21 2.08854 0.00028 -0.00005 0.00041 0.00035 2.08889 A22 2.12529 0.00002 -0.00019 0.00015 -0.00005 2.12525 A23 2.12860 0.00000 0.00025 -0.00003 0.00022 2.12882 A24 2.02928 -0.00002 -0.00006 -0.00010 -0.00017 2.02911 D1 1.27015 -0.00095 -0.02371 -0.00592 -0.02963 1.24052 D2 -0.87515 -0.00026 -0.02390 -0.00389 -0.02779 -0.90293 D3 -2.90850 -0.00056 -0.02391 -0.00456 -0.02847 -2.93697 D4 -2.89556 -0.00071 -0.02606 -0.00342 -0.02948 -2.92504 D5 1.24233 -0.00003 -0.02625 -0.00138 -0.02763 1.21470 D6 -0.79103 -0.00033 -0.02626 -0.00206 -0.02832 -0.81934 D7 -0.88136 -0.00009 -0.02422 -0.00125 -0.02547 -0.90683 D8 -3.02665 0.00060 -0.02441 0.00079 -0.02363 -3.05028 D9 1.22318 0.00030 -0.02442 0.00011 -0.02431 1.19887 D10 0.25206 0.00000 0.03632 -0.00798 0.02833 0.28039 D11 -2.91987 0.00013 0.02895 -0.00063 0.02832 -2.89154 D12 -1.87605 -0.00007 0.03932 -0.01228 0.02703 -1.84902 D13 1.23521 0.00006 0.03195 -0.00493 0.02702 1.26223 D14 2.40029 -0.00061 0.03598 -0.01236 0.02361 2.42390 D15 -0.77164 -0.00048 0.02861 -0.00501 0.02360 -0.74804 D16 2.08679 0.00021 0.02801 -0.00175 0.02626 2.11305 D17 -1.04308 0.00038 0.02430 0.00899 0.03329 -1.00979 D18 -2.05877 -0.00035 0.02839 -0.00361 0.02479 -2.03398 D19 1.09455 -0.00018 0.02468 0.00713 0.03182 1.12637 D20 -0.01169 0.00003 0.02839 -0.00352 0.02488 0.01320 D21 -3.14156 0.00020 0.02468 0.00723 0.03191 -3.10965 D22 3.10701 0.00028 -0.00920 0.01450 0.00529 3.11230 D23 -0.03075 0.00014 -0.00564 0.00528 -0.00036 -0.03111 D24 -0.00301 0.00015 -0.00151 0.00675 0.00525 0.00224 D25 -3.14077 0.00001 0.00205 -0.00246 -0.00040 -3.14117 D26 -3.13468 0.00019 -0.00487 0.01106 0.00619 -3.12849 D27 0.01041 0.00006 -0.00355 0.00300 -0.00055 0.00986 D28 -0.00520 0.00001 -0.00104 -0.00005 -0.00109 -0.00629 D29 3.13989 -0.00012 0.00029 -0.00811 -0.00783 3.13206 Item Value Threshold Converged? Maximum Force 0.004133 0.000450 NO RMS Force 0.000883 0.000300 NO Maximum Displacement 0.084984 0.001800 NO RMS Displacement 0.026846 0.001200 NO Predicted change in Energy=-7.355271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.535958 0.666749 -0.470473 2 6 0 0.677027 0.591604 0.483708 3 6 0 -1.484168 -0.517505 -0.437567 4 6 0 -1.564427 -1.447433 0.490264 5 6 0 1.694198 -0.433022 0.040740 6 6 0 2.950967 -0.157533 -0.237678 7 1 0 -1.115188 1.556817 -0.231517 8 1 0 -0.170199 0.797226 -1.483541 9 1 0 0.333370 0.368688 1.489097 10 1 0 1.149114 1.567835 0.517188 11 1 0 -2.170483 -0.555809 -1.266464 12 1 0 -2.294194 -2.232175 0.428715 13 1 0 -0.916428 -1.475094 1.344303 14 1 0 1.335249 -1.440658 -0.060755 15 1 0 3.637687 -0.916601 -0.561011 16 1 0 3.346552 0.838592 -0.157255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545134 0.000000 3 C 1.517446 2.598006 0.000000 4 C 2.539790 3.030154 1.316084 0.000000 5 C 2.538589 1.510204 3.215265 3.442346 0.000000 6 C 3.590582 2.500481 4.454207 4.752107 1.316388 7 H 1.088498 2.157595 2.116935 3.122227 3.453438 8 H 1.084948 2.151776 2.132861 3.298223 2.704241 9 H 2.164368 1.085633 2.792994 2.810267 2.142972 10 H 2.151022 1.084902 3.492044 4.056584 2.127804 11 H 2.190873 3.533833 1.076832 2.061163 4.081620 12 H 3.507662 4.099379 2.084869 1.073391 4.392579 13 H 2.832960 2.747902 2.101039 1.072404 3.098477 14 H 2.847886 2.204493 2.990538 2.951575 1.074466 15 H 4.464808 3.483049 5.138864 5.333756 2.091196 16 H 3.898913 2.756483 5.025280 5.455540 2.094392 6 7 8 9 10 6 C 0.000000 7 H 4.412782 0.000000 8 H 3.493625 1.742856 0.000000 9 H 3.179697 2.543715 3.045292 0.000000 10 H 2.606413 2.384899 2.517408 1.745852 0.000000 11 H 5.238919 2.578362 2.424657 3.836287 4.325622 12 H 5.679782 4.022738 4.164775 3.846165 5.128769 13 H 4.381252 3.422747 3.703647 2.232150 3.769615 14 H 2.070810 3.875392 3.049397 2.584480 3.069152 15 H 1.073459 5.368071 4.276478 4.095537 3.678034 16 H 1.074812 4.519788 3.758761 3.465624 2.411515 11 12 13 14 15 11 H 0.000000 12 H 2.387288 0.000000 13 H 3.038724 1.819261 0.000000 14 H 3.811411 3.746857 2.654322 0.000000 15 H 5.861969 6.156095 4.968108 2.413734 0.000000 16 H 5.797619 6.449108 5.077482 3.041321 1.824413 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653284 1.087483 -0.201875 2 6 0 0.509771 0.563163 0.669810 3 6 0 -1.799232 0.120667 -0.435786 4 6 0 -2.061283 -0.980530 0.235609 5 6 0 1.333846 -0.484075 -0.040761 6 6 0 2.624286 -0.376782 -0.277678 7 1 0 -1.067248 1.979081 0.265579 8 1 0 -0.252557 1.397634 -1.161216 9 1 0 0.114311 0.162949 1.598271 10 1 0 1.148895 1.400315 0.930020 11 1 0 -2.466812 0.412008 -1.228896 12 1 0 -2.918971 -1.582442 0.002714 13 1 0 -1.443674 -1.334087 1.037861 14 1 0 0.801537 -1.354444 -0.377779 15 1 0 3.168969 -1.141885 -0.797535 16 1 0 3.190926 0.481317 0.035060 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4269490 1.9399275 1.7278071 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9667047513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689580757 A.U. after 10 cycles Convg = 0.9428D-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 -0.001232326 -0.000307783 0.000420182 2 6 0.000228435 0.000496154 0.000763756 3 6 0.000875183 0.000670953 -0.000878896 4 6 0.000433205 -0.000592119 0.000155345 5 6 -0.000177663 -0.000171439 -0.000586943 6 6 -0.000057149 0.000109735 -0.000342021 7 1 0.000367724 0.000101083 -0.000354542 8 1 0.000002125 -0.000194743 -0.000328673 9 1 0.000067434 0.000070530 -0.000108449 10 1 -0.000164775 -0.000169819 0.000280581 11 1 -0.000083880 0.000166323 0.000107432 12 1 -0.000042552 0.000049421 0.000021455 13 1 0.000099968 0.000034497 0.000381757 14 1 -0.000401669 -0.000214158 0.000191184 15 1 0.000030269 -0.000023739 0.000116831 16 1 0.000055673 -0.000024895 0.000160998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232326 RMS 0.000377210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001686484 RMS 0.000411135 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 Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -9.01D-05 DEPred=-7.36D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.4000D+00 3.8320D-01 Trust test= 1.22D+00 RLast= 1.28D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00227 0.00521 0.00596 0.01803 0.01911 Eigenvalues --- 0.03189 0.03207 0.03341 0.03823 0.03843 Eigenvalues --- 0.05222 0.05332 0.05498 0.09409 0.09874 Eigenvalues --- 0.11548 0.13073 0.14464 0.15999 0.16001 Eigenvalues --- 0.16007 0.16408 0.16528 0.21988 0.22574 Eigenvalues --- 0.24250 0.27229 0.29003 0.31523 0.35388 Eigenvalues --- 0.35424 0.35504 0.35927 0.36454 0.36554 Eigenvalues --- 0.36633 0.36781 0.36802 0.36817 0.42763 Eigenvalues --- 0.62945 0.654631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-2.07229327D-05. DIIS coeffs: 1.28543 -0.28543 Iteration 1 RMS(Cart)= 0.01157215 RMS(Int)= 0.00002709 Iteration 2 RMS(Cart)= 0.00005508 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91988 -0.00004 -0.00048 0.00048 0.00000 2.91988 R2 2.86756 -0.00106 -0.00033 -0.00077 -0.00110 2.86646 R3 2.05696 -0.00019 -0.00010 -0.00039 -0.00049 2.05647 R4 2.05025 0.00028 -0.00003 0.00047 0.00044 2.05070 R5 2.85387 -0.00002 0.00007 0.00021 0.00028 2.85415 R6 2.05155 -0.00014 0.00001 -0.00024 -0.00023 2.05132 R7 2.05017 -0.00022 0.00003 -0.00030 -0.00027 2.04989 R8 2.48704 0.00072 0.00021 0.00056 0.00077 2.48781 R9 2.03492 -0.00004 -0.00018 0.00002 -0.00017 2.03475 R10 2.02841 -0.00001 -0.00001 0.00001 0.00000 2.02842 R11 2.02655 0.00036 0.00032 0.00027 0.00058 2.02713 R12 2.48761 0.00005 0.00004 -0.00009 -0.00005 2.48756 R13 2.03045 0.00032 0.00012 0.00020 0.00032 2.03077 R14 2.02854 0.00000 0.00002 -0.00001 0.00001 2.02855 R15 2.03110 0.00001 -0.00001 0.00003 0.00002 2.03112 A1 2.02551 -0.00148 -0.00258 -0.00107 -0.00365 2.02185 A2 1.89858 0.00027 0.00123 0.00057 0.00180 1.90038 A3 1.89423 0.00059 0.00014 -0.00087 -0.00074 1.89348 A4 1.87641 0.00089 0.00067 0.00392 0.00460 1.88101 A5 1.90156 0.00006 0.00043 -0.00198 -0.00156 1.89999 A6 1.86089 -0.00027 0.00035 -0.00051 -0.00016 1.86073 A7 1.96125 -0.00169 -0.00061 -0.00357 -0.00418 1.95707 A8 1.91068 0.00046 0.00008 -0.00003 0.00004 1.91072 A9 1.89325 0.00055 0.00044 0.00164 0.00209 1.89534 A10 1.92360 0.00037 -0.00013 0.00090 0.00077 1.92437 A11 1.90337 0.00069 0.00033 0.00133 0.00166 1.90503 A12 1.86913 -0.00033 -0.00008 -0.00009 -0.00018 1.86896 A13 2.22035 -0.00057 -0.00215 0.00013 -0.00202 2.21833 A14 1.99251 0.00022 0.00164 -0.00056 0.00108 1.99359 A15 2.06994 0.00035 0.00051 0.00038 0.00089 2.07082 A16 2.11485 -0.00005 0.00028 -0.00025 0.00003 2.11488 A17 2.14458 0.00008 -0.00038 0.00046 0.00008 2.14466 A18 2.02374 -0.00002 0.00010 -0.00020 -0.00011 2.02364 A19 2.16890 0.00019 0.00025 0.00023 0.00048 2.16938 A20 2.02525 -0.00046 -0.00037 -0.00106 -0.00144 2.02381 A21 2.08889 0.00027 0.00010 0.00092 0.00102 2.08990 A22 2.12525 -0.00001 -0.00001 -0.00009 -0.00011 2.12513 A23 2.12882 0.00002 0.00006 0.00007 0.00012 2.12894 A24 2.02911 -0.00001 -0.00005 0.00004 -0.00001 2.02910 D1 1.24052 -0.00055 -0.00846 -0.00146 -0.00991 1.23060 D2 -0.90293 -0.00020 -0.00793 -0.00015 -0.00808 -0.91101 D3 -2.93697 -0.00037 -0.00813 -0.00094 -0.00907 -2.94604 D4 -2.92504 -0.00019 -0.00841 0.00339 -0.00503 -2.93006 D5 1.21470 0.00016 -0.00789 0.00470 -0.00319 1.21151 D6 -0.81934 -0.00002 -0.00808 0.00390 -0.00418 -0.82352 D7 -0.90683 -0.00004 -0.00727 0.00262 -0.00465 -0.91148 D8 -3.05028 0.00031 -0.00674 0.00393 -0.00282 -3.05309 D9 1.19887 0.00013 -0.00694 0.00314 -0.00380 1.19506 D10 0.28039 -0.00005 0.00809 -0.01241 -0.00433 0.27606 D11 -2.89154 -0.00002 0.00808 -0.01433 -0.00625 -2.89779 D12 -1.84902 -0.00009 0.00772 -0.01546 -0.00775 -1.85677 D13 1.26223 -0.00006 0.00771 -0.01738 -0.00967 1.25256 D14 2.42390 -0.00028 0.00674 -0.01593 -0.00919 2.41471 D15 -0.74804 -0.00026 0.00674 -0.01785 -0.01111 -0.75915 D16 2.11305 0.00016 0.00750 -0.00009 0.00740 2.12045 D17 -1.00979 0.00009 0.00950 -0.00630 0.00320 -1.00659 D18 -2.03398 -0.00016 0.00708 -0.00196 0.00511 -2.02887 D19 1.12637 -0.00022 0.00908 -0.00817 0.00091 1.12728 D20 0.01320 0.00007 0.00710 -0.00077 0.00633 0.01953 D21 -3.10965 0.00001 0.00911 -0.00698 0.00213 -3.10751 D22 3.11230 -0.00004 0.00151 -0.00378 -0.00227 3.11003 D23 -0.03111 0.00014 -0.00010 0.00275 0.00265 -0.02847 D24 0.00224 -0.00007 0.00150 -0.00178 -0.00028 0.00196 D25 -3.14117 0.00011 -0.00011 0.00476 0.00464 -3.13653 D26 -3.12849 -0.00014 0.00177 -0.00751 -0.00574 -3.13423 D27 0.00986 0.00012 -0.00016 0.00189 0.00173 0.01159 D28 -0.00629 -0.00008 -0.00031 -0.00111 -0.00142 -0.00771 D29 3.13206 0.00018 -0.00223 0.00829 0.00606 3.13812 Item Value Threshold Converged? Maximum Force 0.001686 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.038662 0.001800 NO RMS Displacement 0.011599 0.001200 NO Predicted change in Energy=-2.263088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539291 0.672752 -0.470598 2 6 0 0.673727 0.598202 0.483585 3 6 0 -1.479702 -0.516993 -0.438780 4 6 0 -1.547885 -1.450839 0.486656 5 6 0 1.684694 -0.432193 0.039294 6 6 0 2.943947 -0.165199 -0.236027 7 1 0 -1.120180 1.561787 -0.233016 8 1 0 -0.172748 0.803211 -1.483637 9 1 0 0.329992 0.378176 1.489453 10 1 0 1.149241 1.572664 0.515348 11 1 0 -2.171371 -0.555597 -1.263085 12 1 0 -2.273735 -2.239417 0.427848 13 1 0 -0.896086 -1.475451 1.338281 14 1 0 1.318430 -1.437423 -0.061728 15 1 0 3.626823 -0.929398 -0.555403 16 1 0 3.347261 0.827400 -0.150437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545133 0.000000 3 C 1.516865 2.594547 0.000000 4 C 2.538353 3.022273 1.316491 0.000000 5 C 2.535153 1.510352 3.201429 3.418675 0.000000 6 C 3.590283 2.500905 4.442245 4.727757 1.316360 7 H 1.088237 2.158730 2.119651 3.126784 3.452163 8 H 1.085183 2.151397 2.131383 3.294510 2.701042 9 H 2.164307 1.085511 2.791845 2.806655 2.143566 10 H 2.152457 1.084758 3.491185 4.051775 2.129034 11 H 2.191019 3.532235 1.076742 2.061986 4.071935 12 H 3.506598 4.091786 2.085252 1.073393 4.368775 13 H 2.830922 2.737673 2.101712 1.072712 3.071837 14 H 2.840976 2.203810 2.969664 2.918332 1.074637 15 H 4.464369 3.483366 5.124479 5.304280 2.091111 16 H 3.902782 2.757227 5.018975 5.436792 2.094445 6 7 8 9 10 6 C 0.000000 7 H 4.415837 0.000000 8 H 3.494014 1.742733 0.000000 9 H 3.178883 2.543783 3.045105 0.000000 10 H 2.608774 2.389653 2.517072 1.745524 0.000000 11 H 5.231991 2.578636 2.426829 3.834737 4.326521 12 H 5.653964 4.026982 4.162392 3.841638 5.124098 13 H 4.352132 3.426953 3.698478 2.227566 3.761859 14 H 2.071531 3.869292 3.043991 2.584486 3.069571 15 H 1.073463 5.370659 4.277884 4.093933 3.680385 16 H 1.074822 4.528154 3.764102 3.463373 2.414535 11 12 13 14 15 11 H 0.000000 12 H 2.388510 0.000000 13 H 3.039668 1.819463 0.000000 14 H 3.794678 3.713021 2.620219 0.000000 15 H 5.853169 6.123685 4.933652 2.414640 0.000000 16 H 5.797065 6.429259 5.052266 3.041948 1.824416 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657091 1.091400 -0.204787 2 6 0 0.507868 0.573727 0.668322 3 6 0 -1.795243 0.115446 -0.435003 4 6 0 -2.043731 -0.987970 0.238701 5 6 0 1.325463 -0.480049 -0.040380 6 6 0 2.616347 -0.381455 -0.278498 7 1 0 -1.073552 1.984435 0.257068 8 1 0 -0.257168 1.397050 -1.166173 9 1 0 0.114502 0.180358 1.600447 10 1 0 1.149205 1.411215 0.921306 11 1 0 -2.469563 0.401344 -1.224262 12 1 0 -2.897722 -1.597282 0.011520 13 1 0 -1.420357 -1.333740 1.040299 14 1 0 0.787206 -1.349398 -0.371071 15 1 0 3.156731 -1.153611 -0.792386 16 1 0 3.189041 0.473036 0.033123 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3741917 1.9553789 1.7369388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1652152289 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689606715 A.U. after 9 cycles Convg = 0.5973D-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 -0.000548417 -0.000374389 0.000060321 2 6 0.000174539 0.000367538 0.000250420 3 6 0.000315363 0.000615709 -0.000034051 4 6 0.000039554 -0.000184072 0.000085736 5 6 0.000077330 -0.000193528 0.000051636 6 6 0.000082605 -0.000007071 0.000149551 7 1 0.000062518 -0.000023831 -0.000207985 8 1 0.000013097 -0.000059083 -0.000230772 9 1 0.000081438 -0.000018402 -0.000050583 10 1 -0.000117238 -0.000110663 0.000139697 11 1 -0.000015233 0.000022689 0.000015875 12 1 0.000043155 -0.000031968 -0.000061295 13 1 -0.000003866 -0.000049303 0.000066618 14 1 -0.000165496 0.000010470 -0.000035962 15 1 -0.000024312 0.000022798 -0.000130561 16 1 -0.000015036 0.000013107 -0.000068643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615709 RMS 0.000176596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000526027 RMS 0.000133272 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 Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.60D-05 DEPred=-2.26D-05 R= 1.15D+00 SS= 1.41D+00 RLast= 3.29D-02 DXNew= 2.4000D+00 9.8832D-02 Trust test= 1.15D+00 RLast= 3.29D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00244 0.00524 0.00587 0.01847 0.01929 Eigenvalues --- 0.03180 0.03214 0.03446 0.03837 0.03976 Eigenvalues --- 0.05006 0.05330 0.05495 0.09363 0.09990 Eigenvalues --- 0.11538 0.13174 0.14444 0.16000 0.16006 Eigenvalues --- 0.16007 0.16227 0.16529 0.21975 0.22577 Eigenvalues --- 0.22905 0.25123 0.30125 0.31668 0.35007 Eigenvalues --- 0.35411 0.35473 0.35654 0.36365 0.36536 Eigenvalues --- 0.36632 0.36744 0.36803 0.36814 0.40116 Eigenvalues --- 0.62946 0.647081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.03599984D-06. DIIS coeffs: 1.13758 -0.10709 -0.03049 Iteration 1 RMS(Cart)= 0.00642645 RMS(Int)= 0.00001897 Iteration 2 RMS(Cart)= 0.00003286 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91988 0.00026 -0.00005 0.00094 0.00089 2.92077 R2 2.86646 -0.00053 -0.00019 -0.00134 -0.00153 2.86493 R3 2.05647 -0.00010 -0.00008 -0.00027 -0.00035 2.05612 R4 2.05070 0.00021 0.00006 0.00057 0.00063 2.05133 R5 2.85415 0.00009 0.00005 0.00032 0.00037 2.85452 R6 2.05132 -0.00007 -0.00003 -0.00015 -0.00019 2.05113 R7 2.04989 -0.00015 -0.00003 -0.00032 -0.00036 2.04954 R8 2.48781 0.00025 0.00013 0.00017 0.00030 2.48811 R9 2.03475 0.00000 -0.00004 0.00006 0.00002 2.03476 R10 2.02842 0.00000 0.00000 0.00001 0.00001 2.02843 R11 2.02713 0.00005 0.00011 0.00009 0.00020 2.02733 R12 2.48756 0.00006 0.00000 0.00004 0.00004 2.48760 R13 2.03077 0.00005 0.00006 0.00006 0.00012 2.03089 R14 2.02855 0.00001 0.00000 0.00001 0.00001 2.02856 R15 2.03112 0.00000 0.00000 0.00000 0.00001 2.03112 A1 2.02185 -0.00019 -0.00078 -0.00007 -0.00085 2.02101 A2 1.90038 0.00010 0.00038 0.00081 0.00119 1.90157 A3 1.89348 0.00013 -0.00009 0.00008 -0.00001 1.89347 A4 1.88101 0.00010 0.00070 0.00055 0.00126 1.88226 A5 1.89999 -0.00006 -0.00017 -0.00082 -0.00099 1.89900 A6 1.86073 -0.00007 0.00002 -0.00061 -0.00060 1.86013 A7 1.95707 -0.00050 -0.00064 -0.00153 -0.00216 1.95491 A8 1.91072 0.00019 0.00001 0.00023 0.00024 1.91097 A9 1.89534 0.00015 0.00033 0.00065 0.00098 1.89632 A10 1.92437 0.00007 0.00009 -0.00015 -0.00006 1.92431 A11 1.90503 0.00022 0.00026 0.00093 0.00119 1.90622 A12 1.86896 -0.00011 -0.00003 -0.00004 -0.00007 1.86888 A13 2.21833 0.00015 -0.00051 0.00099 0.00048 2.21882 A14 1.99359 -0.00008 0.00032 -0.00054 -0.00022 1.99337 A15 2.07082 -0.00007 0.00018 -0.00036 -0.00019 2.07064 A16 2.11488 -0.00008 0.00003 -0.00040 -0.00036 2.11452 A17 2.14466 0.00010 -0.00003 0.00049 0.00046 2.14512 A18 2.02364 -0.00003 0.00000 -0.00009 -0.00010 2.02354 A19 2.16938 0.00007 0.00009 0.00010 0.00019 2.16957 A20 2.02381 -0.00018 -0.00024 -0.00057 -0.00081 2.02300 A21 2.08990 0.00011 0.00015 0.00041 0.00056 2.09046 A22 2.12513 0.00001 -0.00002 0.00005 0.00003 2.12517 A23 2.12894 0.00000 0.00002 -0.00004 -0.00002 2.12893 A24 2.02910 -0.00001 -0.00001 0.00000 -0.00001 2.02909 D1 1.23060 -0.00012 -0.00227 0.00616 0.00389 1.23449 D2 -0.91101 -0.00001 -0.00196 0.00723 0.00527 -0.90574 D3 -2.94604 -0.00006 -0.00212 0.00678 0.00467 -2.94137 D4 -2.93006 -0.00004 -0.00159 0.00747 0.00588 -2.92419 D5 1.21151 0.00007 -0.00128 0.00854 0.00726 1.21876 D6 -0.82352 0.00002 -0.00144 0.00809 0.00665 -0.81687 D7 -0.91148 -0.00001 -0.00142 0.00722 0.00580 -0.90568 D8 -3.05309 0.00010 -0.00111 0.00829 0.00718 -3.04591 D9 1.19506 0.00005 -0.00126 0.00784 0.00658 1.20164 D10 0.27606 -0.00006 0.00027 -0.01549 -0.01522 0.26084 D11 -2.89779 0.00001 0.00000 -0.01227 -0.01226 -2.91006 D12 -1.85677 -0.00014 -0.00024 -0.01693 -0.01717 -1.87394 D13 1.25256 -0.00006 -0.00051 -0.01371 -0.01421 1.23835 D14 2.41471 -0.00007 -0.00054 -0.01608 -0.01662 2.39809 D15 -0.75915 0.00000 -0.00081 -0.01286 -0.01366 -0.77281 D16 2.12045 -0.00003 0.00182 -0.00780 -0.00598 2.11447 D17 -1.00659 0.00006 0.00146 -0.00290 -0.00144 -1.00803 D18 -2.02887 -0.00009 0.00146 -0.00867 -0.00721 -2.03608 D19 1.12728 0.00000 0.00110 -0.00377 -0.00268 1.12460 D20 0.01953 -0.00005 0.00163 -0.00826 -0.00663 0.01290 D21 -3.10751 0.00004 0.00127 -0.00336 -0.00209 -3.10960 D22 3.11003 0.00010 -0.00015 0.00351 0.00336 3.11339 D23 -0.02847 0.00004 0.00035 0.00264 0.00299 -0.02548 D24 0.00196 0.00003 0.00012 0.00016 0.00028 0.00225 D25 -3.13653 -0.00003 0.00063 -0.00071 -0.00008 -3.13662 D26 -3.13423 0.00016 -0.00060 0.00613 0.00553 -3.12870 D27 0.01159 -0.00001 0.00022 0.00081 0.00103 0.01262 D28 -0.00771 0.00007 -0.00023 0.00105 0.00082 -0.00689 D29 3.13812 -0.00011 0.00059 -0.00427 -0.00368 3.13444 Item Value Threshold Converged? Maximum Force 0.000526 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.020622 0.001800 NO RMS Displacement 0.006424 0.001200 NO Predicted change in Energy=-6.400645D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538121 0.673161 -0.472050 2 6 0 0.672136 0.599692 0.486477 3 6 0 -1.480378 -0.514005 -0.437112 4 6 0 -1.542610 -1.452413 0.484348 5 6 0 1.682701 -0.432236 0.044175 6 6 0 2.941241 -0.166060 -0.235260 7 1 0 -1.117119 1.565288 -0.242420 8 1 0 -0.167958 0.796400 -1.485035 9 1 0 0.325497 0.379625 1.491233 10 1 0 1.147809 1.573812 0.519840 11 1 0 -2.177717 -0.548575 -1.256815 12 1 0 -2.269080 -2.240472 0.426178 13 1 0 -0.885173 -1.481802 1.331610 14 1 0 1.314842 -1.437071 -0.055660 15 1 0 3.622371 -0.930517 -0.557758 16 1 0 3.344676 0.826857 -0.153997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545604 0.000000 3 C 1.516058 2.593579 0.000000 4 C 2.538063 3.019311 1.316652 0.000000 5 C 2.533859 1.510546 3.200530 3.411326 0.000000 6 C 3.586965 2.501224 4.439879 4.719901 1.316380 7 H 1.088053 2.159884 2.119745 3.133011 3.451265 8 H 1.085517 2.152048 2.130200 3.290183 2.696844 9 H 2.164828 1.085413 2.788955 2.803571 2.143618 10 H 2.153457 1.084569 3.490287 4.049402 2.129929 11 H 2.190153 3.532598 1.076750 2.062022 4.075407 12 H 3.506037 4.089122 2.085189 1.073396 4.362593 13 H 2.831519 2.733510 2.102207 1.072818 3.058276 14 H 2.839002 2.203495 2.968301 2.908071 1.074700 15 H 4.459688 3.483656 5.121141 5.294846 2.091155 16 H 3.898831 2.757586 5.015895 5.430297 2.094457 6 7 8 9 10 6 C 0.000000 7 H 4.412245 0.000000 8 H 3.486457 1.742466 0.000000 9 H 3.181300 2.548037 3.045549 0.000000 10 H 2.610312 2.389772 2.520939 1.745247 0.000000 11 H 5.233892 2.573380 2.429028 3.831371 4.326680 12 H 5.646958 4.032103 4.158131 3.838110 5.121784 13 H 4.339090 3.437460 3.692979 2.226233 3.758826 14 H 2.071931 3.868265 3.038125 2.583035 3.069938 15 H 1.073470 5.365747 4.267163 4.096854 3.681894 16 H 1.074825 4.523351 3.756485 3.467310 2.416241 11 12 13 14 15 11 H 0.000000 12 H 2.388164 0.000000 13 H 3.039988 1.819501 0.000000 14 H 3.798707 3.704338 2.601266 0.000000 15 H 5.854535 6.115007 4.918494 2.415241 0.000000 16 H 5.796969 6.423346 5.042673 3.042247 1.824419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656358 1.091661 -0.206155 2 6 0 0.506793 0.574653 0.670586 3 6 0 -1.795718 0.117381 -0.432136 4 6 0 -2.038249 -0.990729 0.236327 5 6 0 1.323585 -0.480527 -0.037365 6 6 0 2.613487 -0.381059 -0.280505 7 1 0 -1.070295 1.988979 0.249188 8 1 0 -0.254927 1.390157 -1.169535 9 1 0 0.111356 0.181653 1.601877 10 1 0 1.148070 1.411566 0.924808 11 1 0 -2.475607 0.406964 -1.215261 12 1 0 -2.892702 -1.599842 0.010337 13 1 0 -1.409444 -1.340965 1.031863 14 1 0 0.783902 -1.349616 -0.366616 15 1 0 3.152082 -1.152070 -0.797994 16 1 0 3.186325 0.474895 0.026818 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3618622 1.9600417 1.7398223 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2297251707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689614037 A.U. after 9 cycles Convg = 0.6236D-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 -0.000113216 -0.000212073 -0.000000392 2 6 0.000059828 0.000140183 0.000122339 3 6 0.000138329 0.000192080 0.000101153 4 6 -0.000024804 -0.000076303 0.000007306 5 6 0.000052018 -0.000019219 -0.000125693 6 6 -0.000025911 0.000013084 -0.000107989 7 1 -0.000013782 0.000012984 -0.000054822 8 1 0.000022447 -0.000012618 -0.000048683 9 1 -0.000013187 0.000025580 -0.000011758 10 1 -0.000014025 -0.000050142 0.000026675 11 1 -0.000028266 0.000007522 0.000011559 12 1 0.000005407 -0.000002371 -0.000017033 13 1 -0.000065541 -0.000030279 -0.000038361 14 1 -0.000001552 0.000033088 0.000047761 15 1 0.000014559 -0.000008675 0.000035915 16 1 0.000007698 -0.000012840 0.000052023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212073 RMS 0.000068737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000292088 RMS 0.000063118 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -7.32D-06 DEPred=-6.40D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 4.35D-02 DXNew= 2.4000D+00 1.3063D-01 Trust test= 1.14D+00 RLast= 4.35D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00180 0.00524 0.00567 0.01862 0.01978 Eigenvalues --- 0.03138 0.03207 0.03638 0.03817 0.04247 Eigenvalues --- 0.05061 0.05339 0.05498 0.09373 0.09900 Eigenvalues --- 0.11432 0.13171 0.14404 0.15994 0.16002 Eigenvalues --- 0.16006 0.16134 0.16530 0.20661 0.22006 Eigenvalues --- 0.23132 0.26880 0.29592 0.31552 0.35147 Eigenvalues --- 0.35425 0.35460 0.35566 0.36333 0.36541 Eigenvalues --- 0.36632 0.36772 0.36804 0.36824 0.41497 Eigenvalues --- 0.62952 0.645841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-6.25964932D-07. DIIS coeffs: 1.27421 -0.19103 -0.23504 0.15186 Iteration 1 RMS(Cart)= 0.00461192 RMS(Int)= 0.00001243 Iteration 2 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92077 0.00008 0.00050 -0.00015 0.00035 2.92112 R2 2.86493 -0.00009 -0.00034 -0.00050 -0.00084 2.86410 R3 2.05612 0.00001 -0.00008 0.00008 0.00000 2.05612 R4 2.05133 0.00005 0.00022 0.00005 0.00028 2.05161 R5 2.85452 0.00006 0.00008 0.00016 0.00025 2.85476 R6 2.05113 -0.00001 -0.00007 0.00003 -0.00005 2.05109 R7 2.04954 -0.00005 -0.00013 -0.00006 -0.00020 2.04934 R8 2.48811 0.00005 0.00004 0.00001 0.00004 2.48815 R9 2.03476 0.00001 0.00009 0.00000 0.00008 2.03485 R10 2.02843 0.00000 0.00001 -0.00001 0.00000 2.02842 R11 2.02733 -0.00007 -0.00006 -0.00009 -0.00015 2.02718 R12 2.48760 0.00000 -0.00001 0.00000 -0.00001 2.48759 R13 2.03089 -0.00003 0.00000 -0.00006 -0.00006 2.03083 R14 2.02856 0.00000 -0.00001 0.00002 0.00001 2.02858 R15 2.03112 -0.00001 0.00001 -0.00003 -0.00002 2.03111 A1 2.02101 0.00023 0.00084 0.00000 0.00084 2.02184 A2 1.90157 -0.00003 -0.00018 0.00056 0.00038 1.90195 A3 1.89347 -0.00006 -0.00014 -0.00015 -0.00028 1.89319 A4 1.88226 -0.00009 0.00037 -0.00062 -0.00025 1.88201 A5 1.89900 -0.00007 -0.00063 0.00025 -0.00037 1.89863 A6 1.86013 0.00002 -0.00036 -0.00005 -0.00041 1.85972 A7 1.95491 -0.00009 -0.00062 -0.00016 -0.00078 1.95413 A8 1.91097 0.00001 0.00003 -0.00020 -0.00017 1.91079 A9 1.89632 0.00005 0.00021 0.00010 0.00031 1.89663 A10 1.92431 0.00007 0.00011 0.00043 0.00054 1.92485 A11 1.90622 0.00000 0.00029 -0.00026 0.00003 1.90625 A12 1.86888 -0.00002 0.00001 0.00010 0.00011 1.86900 A13 2.21882 0.00029 0.00111 0.00047 0.00158 2.22040 A14 1.99337 -0.00014 -0.00084 0.00014 -0.00070 1.99267 A15 2.07064 -0.00016 -0.00025 -0.00061 -0.00086 2.06978 A16 2.11452 -0.00004 -0.00024 -0.00010 -0.00035 2.11417 A17 2.14512 0.00007 0.00033 0.00012 0.00045 2.14557 A18 2.02354 -0.00002 -0.00009 -0.00001 -0.00011 2.02344 A19 2.16957 0.00003 -0.00004 0.00016 0.00013 2.16970 A20 2.02300 -0.00004 -0.00014 -0.00005 -0.00019 2.02280 A21 2.09046 0.00001 0.00018 -0.00012 0.00007 2.09053 A22 2.12517 0.00001 0.00001 0.00008 0.00008 2.12525 A23 2.12893 -0.00001 -0.00003 -0.00008 -0.00011 2.12882 A24 2.02909 0.00000 0.00002 0.00000 0.00002 2.02911 D1 1.23449 0.00003 0.00474 0.00066 0.00540 1.23989 D2 -0.90574 0.00001 0.00499 0.00037 0.00536 -0.90038 D3 -2.94137 0.00000 0.00485 0.00030 0.00514 -2.93623 D4 -2.92419 0.00005 0.00567 0.00029 0.00596 -2.91823 D5 1.21876 0.00002 0.00592 -0.00001 0.00592 1.22468 D6 -0.81687 0.00002 0.00578 -0.00008 0.00570 -0.81117 D7 -0.90568 0.00001 0.00507 0.00045 0.00552 -0.90016 D8 -3.04591 -0.00001 0.00532 0.00016 0.00548 -3.04043 D9 1.20164 -0.00001 0.00518 0.00009 0.00527 1.20691 D10 0.26084 -0.00001 -0.00884 -0.00165 -0.01049 0.25035 D11 -2.91006 -0.00001 -0.00818 -0.00145 -0.00964 -2.91970 D12 -1.87394 -0.00005 -0.00946 -0.00191 -0.01137 -1.88530 D13 1.23835 -0.00005 -0.00880 -0.00171 -0.01052 1.22784 D14 2.39809 0.00001 -0.00891 -0.00165 -0.01056 2.38753 D15 -0.77281 0.00002 -0.00825 -0.00145 -0.00971 -0.78252 D16 2.11447 0.00001 -0.00501 0.00094 -0.00408 2.11040 D17 -1.00803 -0.00001 -0.00519 0.00102 -0.00417 -1.01220 D18 -2.03608 0.00000 -0.00532 0.00087 -0.00445 -2.04053 D19 1.12460 -0.00002 -0.00549 0.00095 -0.00454 1.12006 D20 0.01290 0.00001 -0.00507 0.00109 -0.00398 0.00892 D21 -3.10960 -0.00001 -0.00524 0.00117 -0.00408 -3.11368 D22 3.11339 0.00001 -0.00007 0.00149 0.00142 3.11481 D23 -0.02548 0.00001 0.00110 0.00004 0.00113 -0.02434 D24 0.00225 0.00001 -0.00074 0.00128 0.00053 0.00278 D25 -3.13662 0.00000 0.00042 -0.00018 0.00025 -3.13637 D26 -3.12870 -0.00004 0.00010 -0.00061 -0.00052 -3.12922 D27 0.01262 0.00004 0.00051 0.00101 0.00152 0.01415 D28 -0.00689 -0.00002 0.00027 -0.00070 -0.00042 -0.00731 D29 3.13444 0.00006 0.00068 0.00093 0.00162 3.13605 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.013256 0.001800 NO RMS Displacement 0.004619 0.001200 NO Predicted change in Energy=-1.466118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536793 0.671764 -0.472939 2 6 0 0.672138 0.599496 0.487647 3 6 0 -1.482366 -0.512106 -0.435125 4 6 0 -1.543230 -1.453748 0.483154 5 6 0 1.683826 -0.431822 0.046043 6 6 0 2.941440 -0.164292 -0.236230 7 1 0 -1.113922 1.566437 -0.248576 8 1 0 -0.164631 0.789690 -1.485983 9 1 0 0.323929 0.379170 1.491776 10 1 0 1.147148 1.573799 0.521750 11 1 0 -2.184294 -0.542005 -1.251146 12 1 0 -2.272494 -2.239230 0.425106 13 1 0 -0.882103 -1.488817 1.327222 14 1 0 1.317391 -1.437453 -0.050602 15 1 0 3.623435 -0.928456 -0.557615 16 1 0 3.343645 0.829256 -0.156727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545789 0.000000 3 C 1.515614 2.594042 0.000000 4 C 2.538667 3.020544 1.316674 0.000000 5 C 2.533455 1.510676 3.203551 3.413105 0.000000 6 C 3.585125 2.501419 4.441913 4.721490 1.316375 7 H 1.088052 2.160327 2.119173 3.137077 3.450686 8 H 1.085665 2.152109 2.129648 3.288016 2.693695 9 H 2.164846 1.085388 2.787476 2.804138 2.144102 10 H 2.153771 1.084465 3.490122 4.050391 2.129986 11 H 2.189315 3.533501 1.076795 2.061561 4.081322 12 H 3.506142 4.090616 2.085008 1.073396 4.366106 13 H 2.833360 2.735252 2.102415 1.072739 3.056575 14 H 2.839923 2.203457 2.973679 2.910036 1.074667 15 H 4.458180 3.483871 5.124213 5.296561 2.091203 16 H 3.896485 2.757708 5.016686 5.431675 2.094381 6 7 8 9 10 6 C 0.000000 7 H 4.409255 0.000000 8 H 3.481328 1.742316 0.000000 9 H 3.183193 2.550655 3.045368 0.000000 10 H 2.610551 2.388701 2.523209 1.745216 0.000000 11 H 5.238881 2.568340 2.430555 3.829278 4.326464 12 H 5.650473 4.034754 4.155684 3.838648 5.122742 13 H 4.337998 3.445498 3.690594 2.229567 3.761152 14 H 2.071939 3.869604 3.035931 2.581863 3.069888 15 H 1.073477 5.363073 4.261847 4.098369 3.682161 16 H 1.074815 4.519046 3.751865 3.469700 2.416459 11 12 13 14 15 11 H 0.000000 12 H 2.387084 0.000000 13 H 3.039759 1.819374 0.000000 14 H 3.808534 3.708965 2.595922 0.000000 15 H 5.861744 6.119301 4.915942 2.415363 0.000000 16 H 5.799674 6.426131 5.043066 3.042193 1.824430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654973 1.090683 -0.206389 2 6 0 0.506953 0.573213 0.672029 3 6 0 -1.797381 0.120048 -0.429672 4 6 0 -2.039408 -0.991264 0.233684 5 6 0 1.324555 -0.481241 -0.036346 6 6 0 2.613845 -0.379777 -0.281863 7 1 0 -1.066213 1.991018 0.245426 8 1 0 -0.252497 1.384701 -1.170876 9 1 0 0.109872 0.179505 1.602291 10 1 0 1.147888 1.409750 0.927904 11 1 0 -2.480967 0.415076 -1.207589 12 1 0 -2.896364 -1.596930 0.007913 13 1 0 -1.407997 -1.347866 1.024205 14 1 0 0.785777 -1.351584 -0.363654 15 1 0 3.153040 -1.150540 -0.799111 16 1 0 3.185912 0.476902 0.024840 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3678903 1.9587731 1.7387467 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2120824913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615616 A.U. after 9 cycles Convg = 0.4387D-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 0.000019225 -0.000010157 -0.000018018 2 6 -0.000028096 0.000002376 -0.000008907 3 6 -0.000005992 -0.000030944 0.000033853 4 6 0.000021446 -0.000015569 -0.000014601 5 6 0.000000539 0.000006896 0.000000984 6 6 0.000005197 -0.000008736 0.000057122 7 1 0.000002257 0.000017705 0.000003618 8 1 -0.000010538 -0.000000068 0.000007303 9 1 0.000015092 -0.000007254 0.000005032 10 1 0.000004976 0.000007959 -0.000010015 11 1 0.000002769 0.000017185 -0.000019711 12 1 -0.000013407 0.000013563 0.000008838 13 1 0.000001956 -0.000000807 -0.000000030 14 1 -0.000004195 -0.000001846 -0.000014845 15 1 -0.000008697 0.000003501 -0.000012848 16 1 -0.000002532 0.000006196 -0.000017776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057122 RMS 0.000015224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029883 RMS 0.000009260 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.58D-06 DEPred=-1.47D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 3.24D-02 DXNew= 2.4000D+00 9.7090D-02 Trust test= 1.08D+00 RLast= 3.24D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00164 0.00524 0.00584 0.01864 0.01981 Eigenvalues --- 0.03180 0.03287 0.03631 0.03884 0.04464 Eigenvalues --- 0.05075 0.05311 0.05500 0.09360 0.09951 Eigenvalues --- 0.11763 0.13197 0.14498 0.15987 0.16003 Eigenvalues --- 0.16014 0.16137 0.16534 0.20978 0.22026 Eigenvalues --- 0.23159 0.25949 0.29130 0.31554 0.35166 Eigenvalues --- 0.35394 0.35464 0.35644 0.36366 0.36552 Eigenvalues --- 0.36634 0.36758 0.36807 0.36817 0.40904 Eigenvalues --- 0.62960 0.646291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.23280127D-08. DIIS coeffs: 0.82174 0.25632 -0.06625 -0.04258 0.03077 Iteration 1 RMS(Cart)= 0.00066714 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92112 -0.00002 0.00006 -0.00008 -0.00002 2.92109 R2 2.86410 0.00001 0.00005 -0.00001 0.00004 2.86414 R3 2.05612 0.00001 -0.00002 0.00005 0.00002 2.05614 R4 2.05161 -0.00001 0.00001 -0.00002 -0.00001 2.05160 R5 2.85476 -0.00001 -0.00002 -0.00001 -0.00003 2.85473 R6 2.05109 0.00000 -0.00001 0.00001 0.00000 2.05109 R7 2.04934 0.00001 0.00000 0.00001 0.00001 2.04935 R8 2.48815 0.00000 0.00000 -0.00002 -0.00002 2.48813 R9 2.03485 0.00001 0.00000 0.00003 0.00003 2.03488 R10 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R11 2.02718 0.00000 0.00002 -0.00002 0.00000 2.02718 R12 2.48759 -0.00001 0.00000 -0.00001 -0.00001 2.48757 R13 2.03083 0.00000 0.00001 0.00000 0.00001 2.03084 R14 2.02858 0.00000 0.00000 -0.00001 -0.00001 2.02857 R15 2.03111 0.00000 0.00000 0.00000 0.00001 2.03111 A1 2.02184 0.00000 0.00002 0.00002 0.00004 2.02188 A2 1.90195 -0.00001 -0.00009 -0.00003 -0.00012 1.90183 A3 1.89319 0.00001 0.00003 0.00005 0.00008 1.89327 A4 1.88201 0.00001 0.00012 -0.00008 0.00004 1.88206 A5 1.89863 -0.00001 -0.00008 0.00005 -0.00002 1.89861 A6 1.85972 0.00000 -0.00001 -0.00001 -0.00002 1.85970 A7 1.95413 0.00001 -0.00001 0.00003 0.00001 1.95414 A8 1.91079 0.00001 0.00004 0.00000 0.00004 1.91083 A9 1.89663 0.00000 0.00000 0.00001 0.00001 1.89664 A10 1.92485 -0.00001 -0.00008 -0.00002 -0.00010 1.92476 A11 1.90625 0.00000 0.00007 -0.00008 -0.00001 1.90624 A12 1.86900 0.00000 -0.00002 0.00007 0.00005 1.86905 A13 2.22040 0.00001 -0.00004 0.00010 0.00007 2.22046 A14 1.99267 -0.00003 -0.00006 -0.00016 -0.00022 1.99245 A15 2.06978 0.00002 0.00009 0.00006 0.00015 2.06993 A16 2.11417 0.00000 0.00000 -0.00002 -0.00001 2.11416 A17 2.14557 0.00000 0.00000 0.00000 -0.00001 2.14557 A18 2.02344 0.00000 0.00000 0.00002 0.00002 2.02345 A19 2.16970 -0.00001 -0.00003 0.00001 -0.00002 2.16968 A20 2.02280 0.00000 -0.00001 0.00001 0.00000 2.02280 A21 2.09053 0.00000 0.00003 -0.00001 0.00002 2.09055 A22 2.12525 0.00000 -0.00001 -0.00001 -0.00002 2.12523 A23 2.12882 0.00000 0.00001 0.00000 0.00001 2.12883 A24 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 D1 1.23989 0.00000 0.00014 0.00019 0.00033 1.24022 D2 -0.90038 0.00000 0.00022 0.00020 0.00042 -0.89997 D3 -2.93623 0.00000 0.00022 0.00012 0.00033 -2.93590 D4 -2.91823 0.00000 0.00024 0.00007 0.00032 -2.91791 D5 1.22468 0.00001 0.00032 0.00008 0.00041 1.22509 D6 -0.81117 0.00000 0.00032 0.00000 0.00032 -0.81084 D7 -0.90016 0.00000 0.00020 0.00007 0.00027 -0.89989 D8 -3.04043 0.00000 0.00028 0.00008 0.00036 -3.04007 D9 1.20691 0.00000 0.00028 0.00000 0.00028 1.20718 D10 0.25035 -0.00001 -0.00024 -0.00098 -0.00122 0.24913 D11 -2.91970 -0.00001 -0.00018 -0.00100 -0.00118 -2.92088 D12 -1.88530 0.00000 -0.00024 -0.00089 -0.00113 -1.88643 D13 1.22784 0.00000 -0.00018 -0.00091 -0.00109 1.22675 D14 2.38753 0.00000 -0.00025 -0.00086 -0.00111 2.38642 D15 -0.78252 0.00000 -0.00019 -0.00088 -0.00107 -0.78359 D16 2.11040 0.00000 -0.00046 0.00125 0.00079 2.11119 D17 -1.01220 0.00001 -0.00036 0.00115 0.00080 -1.01141 D18 -2.04053 0.00001 -0.00047 0.00125 0.00078 -2.03975 D19 1.12006 0.00001 -0.00037 0.00115 0.00078 1.12084 D20 0.00892 0.00000 -0.00050 0.00128 0.00078 0.00970 D21 -3.11368 0.00001 -0.00039 0.00118 0.00078 -3.11290 D22 3.11481 -0.00002 -0.00018 -0.00019 -0.00037 3.11444 D23 -0.02434 0.00000 0.00007 -0.00009 -0.00001 -0.02435 D24 0.00278 -0.00002 -0.00024 -0.00017 -0.00041 0.00237 D25 -3.13637 0.00000 0.00002 -0.00006 -0.00005 -3.13642 D26 -3.12922 0.00001 0.00027 0.00001 0.00028 -3.12894 D27 0.01415 -0.00002 -0.00015 -0.00017 -0.00033 0.01382 D28 -0.00731 0.00001 0.00016 0.00012 0.00027 -0.00704 D29 3.13605 -0.00002 -0.00026 -0.00007 -0.00034 3.13572 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002091 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-6.689282D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536865 0.671678 -0.473166 2 6 0 0.672089 0.599589 0.487384 3 6 0 -1.482685 -0.512007 -0.434867 4 6 0 -1.542925 -1.454014 0.483065 5 6 0 1.683798 -0.431744 0.045918 6 6 0 2.941597 -0.164321 -0.235596 7 1 0 -1.113760 1.566576 -0.249033 8 1 0 -0.164813 0.789192 -1.486292 9 1 0 0.323965 0.379311 1.491554 10 1 0 1.147072 1.573919 0.521337 11 1 0 -2.185318 -0.541258 -1.250325 12 1 0 -2.272675 -2.239083 0.425546 13 1 0 -0.880996 -1.489615 1.326482 14 1 0 1.317220 -1.437273 -0.051303 15 1 0 3.623545 -0.928447 -0.557158 16 1 0 3.343870 0.829179 -0.155792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545776 0.000000 3 C 1.515637 2.594079 0.000000 4 C 2.538721 3.020528 1.316664 0.000000 5 C 2.533442 1.510660 3.203781 3.412898 0.000000 6 C 3.585391 2.501384 4.442394 4.721304 1.316367 7 H 1.088065 2.160238 2.119233 3.137532 3.450595 8 H 1.085659 2.152151 2.129648 3.287785 2.693644 9 H 2.164863 1.085390 2.787388 2.804177 2.144020 10 H 2.153768 1.084472 3.490134 4.050422 2.129972 11 H 2.189198 3.533545 1.076810 2.061658 4.081947 12 H 3.506174 4.090663 2.084990 1.073395 4.366265 13 H 2.833434 2.735130 2.102402 1.072739 3.055668 14 H 2.839591 2.203448 2.973669 2.909684 1.074672 15 H 4.458303 3.483827 5.124643 5.296291 2.091180 16 H 3.896874 2.757679 5.017200 5.431562 2.094386 6 7 8 9 10 6 C 0.000000 7 H 4.409320 0.000000 8 H 3.481840 1.742307 0.000000 9 H 3.182857 2.550743 3.045403 0.000000 10 H 2.610506 2.388490 2.523374 1.745255 0.000000 11 H 5.239944 2.567837 2.430682 3.829080 4.326382 12 H 5.650697 4.034994 4.155557 3.838607 5.122775 13 H 4.336901 3.446263 3.690200 2.229813 3.761191 14 H 2.071948 3.869350 3.035254 2.582043 3.069877 15 H 1.073473 5.363034 4.262069 4.098132 3.682105 16 H 1.074818 4.519171 3.752690 3.469288 2.416415 11 12 13 14 15 11 H 0.000000 12 H 2.387213 0.000000 13 H 3.039831 1.819384 0.000000 14 H 3.808972 3.709128 2.594839 0.000000 15 H 5.862873 6.119550 4.914662 2.415353 0.000000 16 H 5.800691 6.426333 5.042165 3.042208 1.824434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655125 1.090684 -0.206427 2 6 0 0.506966 0.573321 0.671812 3 6 0 -1.797726 0.120125 -0.429213 4 6 0 -2.039080 -0.991664 0.233566 5 6 0 1.324566 -0.481046 -0.036662 6 6 0 2.613979 -0.379806 -0.281586 7 1 0 -1.066091 1.991163 0.245380 8 1 0 -0.252938 1.384503 -1.171088 9 1 0 0.110087 0.179482 1.602107 10 1 0 1.147867 1.409918 0.927606 11 1 0 -2.481987 0.415836 -1.206298 12 1 0 -2.896442 -1.596990 0.008421 13 1 0 -1.406872 -1.348837 1.023192 14 1 0 0.785684 -1.351105 -0.364569 15 1 0 3.153124 -1.150382 -0.799156 16 1 0 3.186088 0.476726 0.025460 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3683196 1.9587844 1.7385950 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2117744403 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615691 A.U. after 7 cycles Convg = 0.8165D-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 0.000015877 -0.000012083 0.000007736 2 6 -0.000020925 -0.000007498 -0.000009244 3 6 0.000005183 0.000012640 0.000004797 4 6 -0.000002840 -0.000003421 0.000001551 5 6 0.000004712 0.000005345 0.000000726 6 6 0.000002703 -0.000003319 0.000005490 7 1 -0.000007765 0.000001259 -0.000003145 8 1 -0.000002824 0.000001943 0.000001958 9 1 0.000003106 0.000003529 0.000004469 10 1 0.000003133 0.000002137 -0.000004916 11 1 -0.000003632 0.000000435 0.000000042 12 1 0.000001144 0.000000366 -0.000001034 13 1 0.000000194 -0.000000592 -0.000000590 14 1 0.000001143 -0.000000106 -0.000010492 15 1 0.000000864 -0.000000721 0.000003665 16 1 -0.000000075 0.000000086 -0.000001012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020925 RMS 0.000005917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015640 RMS 0.000004066 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -7.50D-08 DEPred=-6.69D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.64D-03 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00162 0.00332 0.00555 0.01862 0.01986 Eigenvalues --- 0.03164 0.03355 0.03777 0.04025 0.04780 Eigenvalues --- 0.05080 0.05305 0.05591 0.09336 0.10172 Eigenvalues --- 0.12767 0.13290 0.14574 0.15997 0.16001 Eigenvalues --- 0.16015 0.16332 0.16614 0.21406 0.22232 Eigenvalues --- 0.22889 0.25518 0.29119 0.32062 0.35141 Eigenvalues --- 0.35392 0.35462 0.35659 0.36356 0.36571 Eigenvalues --- 0.36640 0.36771 0.36809 0.36892 0.40878 Eigenvalues --- 0.63050 0.646161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.52153 -0.50928 -0.02481 0.01634 -0.00378 Iteration 1 RMS(Cart)= 0.00103618 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92109 -0.00001 -0.00002 -0.00004 -0.00006 2.92103 R2 2.86414 -0.00001 0.00003 -0.00006 -0.00004 2.86410 R3 2.05614 0.00000 0.00001 0.00001 0.00002 2.05617 R4 2.05160 0.00000 -0.00001 0.00001 0.00000 2.05160 R5 2.85473 0.00001 -0.00002 0.00004 0.00002 2.85476 R6 2.05109 0.00000 0.00000 0.00001 0.00001 2.05110 R7 2.04935 0.00000 0.00001 0.00000 0.00001 2.04936 R8 2.48813 0.00000 -0.00001 0.00001 0.00000 2.48813 R9 2.03488 0.00000 0.00002 0.00000 0.00002 2.03490 R10 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R11 2.02718 0.00000 0.00000 0.00000 0.00000 2.02718 R12 2.48757 0.00000 -0.00001 0.00001 0.00000 2.48757 R13 2.03084 0.00000 0.00000 0.00001 0.00001 2.03085 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A1 2.02188 0.00000 0.00003 -0.00002 0.00000 2.02188 A2 1.90183 0.00000 -0.00006 0.00007 0.00001 1.90184 A3 1.89327 0.00000 0.00003 0.00005 0.00009 1.89335 A4 1.88206 -0.00001 0.00002 -0.00008 -0.00005 1.88200 A5 1.89861 0.00000 -0.00001 0.00000 0.00000 1.89860 A6 1.85970 0.00000 -0.00001 -0.00003 -0.00004 1.85966 A7 1.95414 0.00002 0.00001 0.00004 0.00005 1.95419 A8 1.91083 -0.00001 0.00001 -0.00003 -0.00001 1.91082 A9 1.89664 0.00000 0.00000 0.00004 0.00004 1.89668 A10 1.92476 0.00000 -0.00004 0.00000 -0.00004 1.92471 A11 1.90624 -0.00001 -0.00001 -0.00002 -0.00004 1.90621 A12 1.86905 0.00000 0.00003 -0.00003 0.00000 1.86904 A13 2.22046 0.00001 0.00004 0.00001 0.00005 2.22052 A14 1.99245 0.00000 -0.00012 0.00002 -0.00010 1.99235 A15 2.06993 0.00000 0.00008 -0.00003 0.00005 2.06998 A16 2.11416 0.00000 -0.00001 -0.00001 -0.00002 2.11414 A17 2.14557 0.00000 0.00000 0.00001 0.00000 2.14557 A18 2.02345 0.00000 0.00001 0.00000 0.00001 2.02347 A19 2.16968 0.00000 -0.00001 0.00003 0.00002 2.16970 A20 2.02280 0.00000 0.00000 0.00000 0.00000 2.02281 A21 2.09055 -0.00001 0.00001 -0.00002 -0.00002 2.09053 A22 2.12523 0.00000 -0.00001 0.00000 -0.00001 2.12522 A23 2.12883 0.00000 0.00001 0.00000 0.00001 2.12884 A24 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 D1 1.24022 0.00000 0.00015 0.00021 0.00036 1.24058 D2 -0.89997 0.00000 0.00019 0.00020 0.00039 -0.89958 D3 -2.93590 0.00000 0.00014 0.00023 0.00037 -2.93552 D4 -2.91791 0.00000 0.00015 0.00015 0.00029 -2.91762 D5 1.22509 0.00000 0.00018 0.00014 0.00032 1.22541 D6 -0.81084 0.00000 0.00014 0.00017 0.00031 -0.81054 D7 -0.89989 0.00000 0.00012 0.00018 0.00030 -0.89959 D8 -3.04007 0.00000 0.00015 0.00017 0.00033 -3.03975 D9 1.20718 0.00000 0.00011 0.00020 0.00031 1.20749 D10 0.24913 0.00000 -0.00059 -0.00042 -0.00101 0.24812 D11 -2.92088 0.00000 -0.00061 -0.00036 -0.00096 -2.92184 D12 -1.88643 0.00000 -0.00054 -0.00044 -0.00098 -1.88741 D13 1.22675 0.00000 -0.00055 -0.00038 -0.00093 1.22582 D14 2.38642 0.00000 -0.00053 -0.00037 -0.00090 2.38552 D15 -0.78359 0.00000 -0.00055 -0.00030 -0.00085 -0.78445 D16 2.11119 0.00001 0.00047 0.00134 0.00180 2.11299 D17 -1.01141 0.00001 0.00039 0.00133 0.00172 -1.00968 D18 -2.03975 0.00001 0.00046 0.00133 0.00179 -2.03796 D19 1.12084 0.00001 0.00039 0.00132 0.00171 1.12255 D20 0.00970 0.00000 0.00046 0.00128 0.00174 0.01144 D21 -3.11290 0.00000 0.00039 0.00127 0.00166 -3.11123 D22 3.11444 0.00000 -0.00023 0.00017 -0.00006 3.11438 D23 -0.02435 0.00000 -0.00002 0.00003 0.00001 -0.02434 D24 0.00237 0.00000 -0.00021 0.00010 -0.00011 0.00227 D25 -3.13642 0.00000 0.00000 -0.00004 -0.00004 -3.13645 D26 -3.12894 0.00000 0.00005 -0.00013 -0.00008 -3.12903 D27 0.01382 0.00000 -0.00016 -0.00004 -0.00020 0.01362 D28 -0.00704 0.00000 0.00012 -0.00012 0.00000 -0.00704 D29 3.13572 0.00000 -0.00009 -0.00003 -0.00011 3.13560 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004205 0.001800 NO RMS Displacement 0.001036 0.001200 YES Predicted change in Energy=-3.679483D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537125 0.671621 -0.473446 2 6 0 0.672039 0.599696 0.486803 3 6 0 -1.483109 -0.511887 -0.434477 4 6 0 -1.542617 -1.454159 0.483230 5 6 0 1.683760 -0.431598 0.045234 6 6 0 2.941966 -0.164435 -0.234699 7 1 0 -1.113871 1.566662 -0.249450 8 1 0 -0.165403 0.788773 -1.486734 9 1 0 0.324158 0.379448 1.491070 10 1 0 1.146989 1.574052 0.520603 11 1 0 -2.186532 -0.540727 -1.249283 12 1 0 -2.272630 -2.239019 0.426226 13 1 0 -0.879848 -1.490155 1.325971 14 1 0 1.316864 -1.436880 -0.053398 15 1 0 3.623909 -0.928534 -0.556330 16 1 0 3.344569 0.828825 -0.153567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545745 0.000000 3 C 1.515618 2.594039 0.000000 4 C 2.538737 3.020436 1.316664 0.000000 5 C 2.533466 1.510673 3.204003 3.412767 0.000000 6 C 3.586093 2.501406 4.443189 4.721260 1.316366 7 H 1.088076 2.160224 2.119184 3.137834 3.450598 8 H 1.085658 2.152186 2.129627 3.287586 2.693629 9 H 2.164831 1.085395 2.787189 2.804051 2.144005 10 H 2.153777 1.084477 3.490092 4.050363 2.129960 11 H 2.189122 3.533551 1.076821 2.061695 4.082505 12 H 3.506168 4.090605 2.084978 1.073393 4.366343 13 H 2.833485 2.734965 2.102406 1.072740 3.054982 14 H 2.838924 2.203465 2.973328 2.909449 1.074678 15 H 4.458875 3.483841 5.125435 5.296220 2.091172 16 H 3.898022 2.757714 5.018256 5.431584 2.094391 6 7 8 9 10 6 C 0.000000 7 H 4.409845 0.000000 8 H 3.483093 1.742290 0.000000 9 H 3.182296 2.550846 3.045411 0.000000 10 H 2.610509 2.388415 2.523576 1.745261 0.000000 11 H 5.241418 2.567364 2.430826 3.828814 4.326332 12 H 5.650906 4.035154 4.155400 3.838433 5.122715 13 H 4.335838 3.446861 3.689886 2.229866 3.761124 14 H 2.071942 3.868872 3.033990 2.582613 3.069861 15 H 1.073471 5.363464 4.263060 4.097685 3.682099 16 H 1.074819 4.520098 3.754842 3.468379 2.416448 11 12 13 14 15 11 H 0.000000 12 H 2.387244 0.000000 13 H 3.039864 1.819390 0.000000 14 H 3.808807 3.709169 2.594425 0.000000 15 H 5.864452 6.119801 4.913482 2.415329 0.000000 16 H 5.802529 6.426566 5.041071 3.042210 1.824435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655514 1.090692 -0.206486 2 6 0 0.506938 0.573520 0.671333 3 6 0 -1.798163 0.120073 -0.428636 4 6 0 -2.038669 -0.992171 0.233689 5 6 0 1.324625 -0.480590 -0.037448 6 6 0 2.614339 -0.379875 -0.280994 7 1 0 -1.066374 1.991202 0.245382 8 1 0 -0.253817 1.384453 -1.171367 9 1 0 0.110413 0.179460 1.601692 10 1 0 1.147739 1.410219 0.927064 11 1 0 -2.483227 0.416195 -1.204872 12 1 0 -2.896208 -1.597438 0.009074 13 1 0 -1.405597 -1.349751 1.022440 14 1 0 0.785568 -1.350023 -0.366744 15 1 0 3.153533 -1.150271 -0.798779 16 1 0 3.186637 0.476063 0.027359 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3694007 1.9586672 1.7383050 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2101634175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615743 A.U. after 8 cycles Convg = 0.5337D-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 0.000006759 0.000000404 0.000015915 2 6 -0.000007837 -0.000008969 -0.000008552 3 6 0.000000894 0.000012473 -0.000009503 4 6 -0.000007258 0.000001811 0.000004132 5 6 0.000004290 0.000003900 -0.000001050 6 6 0.000000337 0.000000308 -0.000006177 7 1 -0.000002090 -0.000003911 -0.000003055 8 1 0.000002346 0.000002167 -0.000001562 9 1 -0.000000433 0.000004940 0.000003117 10 1 0.000000688 -0.000000509 -0.000002123 11 1 -0.000003688 -0.000006801 0.000008710 12 1 0.000003844 -0.000003992 -0.000002488 13 1 -0.000002212 -0.000000155 -0.000002042 14 1 0.000001454 0.000001504 -0.000003182 15 1 0.000002585 -0.000001548 0.000005245 16 1 0.000000321 -0.000001622 0.000002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015915 RMS 0.000005063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013323 RMS 0.000003765 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -5.19D-08 DEPred=-3.68D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 4.96D-03 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00157 0.00210 0.00552 0.01860 0.01988 Eigenvalues --- 0.03156 0.03406 0.03754 0.04098 0.04966 Eigenvalues --- 0.05056 0.05302 0.05651 0.09325 0.10154 Eigenvalues --- 0.13046 0.13583 0.14567 0.15995 0.16004 Eigenvalues --- 0.16038 0.16265 0.16749 0.21433 0.22553 Eigenvalues --- 0.22917 0.25234 0.29147 0.32016 0.35172 Eigenvalues --- 0.35398 0.35458 0.35870 0.36370 0.36620 Eigenvalues --- 0.36702 0.36769 0.36813 0.37050 0.41297 Eigenvalues --- 0.63117 0.646621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.89028 -1.23823 0.34501 -0.00734 0.01028 Iteration 1 RMS(Cart)= 0.00077657 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92103 -0.00001 -0.00005 -0.00001 -0.00006 2.92097 R2 2.86410 0.00000 -0.00003 0.00002 -0.00001 2.86410 R3 2.05617 0.00000 0.00001 -0.00002 0.00000 2.05616 R4 2.05160 0.00000 0.00000 0.00002 0.00001 2.05161 R5 2.85476 0.00001 0.00003 -0.00001 0.00002 2.85478 R6 2.05110 0.00000 0.00001 0.00000 0.00001 2.05111 R7 2.04936 0.00000 0.00001 -0.00001 0.00000 2.04937 R8 2.48813 0.00000 0.00000 0.00001 0.00001 2.48814 R9 2.03490 0.00000 0.00001 -0.00001 -0.00001 2.03489 R10 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R11 2.02718 0.00000 0.00000 -0.00001 -0.00001 2.02718 R12 2.48757 0.00000 0.00000 0.00000 0.00000 2.48757 R13 2.03085 0.00000 0.00001 -0.00001 0.00000 2.03085 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A1 2.02188 0.00001 0.00000 0.00002 0.00002 2.02190 A2 1.90184 0.00000 0.00003 -0.00001 0.00002 1.90187 A3 1.89335 0.00000 0.00005 -0.00003 0.00002 1.89337 A4 1.88200 -0.00001 -0.00008 0.00004 -0.00003 1.88197 A5 1.89860 0.00000 0.00001 -0.00001 0.00001 1.89861 A6 1.85966 0.00000 -0.00002 -0.00001 -0.00003 1.85963 A7 1.95419 0.00001 0.00006 0.00004 0.00010 1.95429 A8 1.91082 -0.00001 -0.00003 0.00001 -0.00001 1.91081 A9 1.89668 0.00000 0.00003 -0.00002 0.00000 1.89668 A10 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A11 1.90621 -0.00001 -0.00004 -0.00001 -0.00005 1.90615 A12 1.86904 0.00000 -0.00002 -0.00001 -0.00003 1.86901 A13 2.22052 0.00000 0.00002 0.00001 0.00003 2.22054 A14 1.99235 0.00001 -0.00001 0.00005 0.00005 1.99240 A15 2.06998 -0.00001 -0.00001 -0.00006 -0.00007 2.06991 A16 2.11414 0.00000 -0.00001 0.00000 0.00000 2.11414 A17 2.14557 0.00000 0.00000 0.00001 0.00001 2.14558 A18 2.02347 0.00000 0.00001 -0.00001 0.00000 2.02346 A19 2.16970 0.00000 0.00002 0.00000 0.00002 2.16972 A20 2.02281 0.00000 0.00001 -0.00002 -0.00001 2.02280 A21 2.09053 0.00000 -0.00003 0.00001 -0.00002 2.09052 A22 2.12522 0.00000 0.00000 0.00000 0.00000 2.12522 A23 2.12884 0.00000 0.00000 0.00000 0.00001 2.12885 A24 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 D1 1.24058 0.00000 0.00015 -0.00008 0.00007 1.24065 D2 -0.89958 0.00000 0.00013 -0.00011 0.00002 -0.89956 D3 -2.93552 0.00000 0.00015 -0.00009 0.00007 -2.93546 D4 -2.91762 0.00000 0.00007 -0.00001 0.00006 -2.91756 D5 1.22541 0.00000 0.00005 -0.00005 0.00001 1.22542 D6 -0.81054 0.00000 0.00008 -0.00002 0.00005 -0.81048 D7 -0.89959 0.00000 0.00009 -0.00005 0.00004 -0.89955 D8 -3.03975 0.00000 0.00007 -0.00009 -0.00001 -3.03976 D9 1.20749 0.00000 0.00010 -0.00006 0.00003 1.20753 D10 0.24812 0.00000 -0.00029 -0.00004 -0.00033 0.24779 D11 -2.92184 0.00000 -0.00029 -0.00007 -0.00036 -2.92221 D12 -1.88741 0.00000 -0.00027 -0.00008 -0.00035 -1.88775 D13 1.22582 0.00000 -0.00027 -0.00011 -0.00038 1.22544 D14 2.38552 0.00000 -0.00021 -0.00008 -0.00029 2.38522 D15 -0.78445 0.00000 -0.00022 -0.00011 -0.00033 -0.78477 D16 2.11299 0.00000 0.00141 0.00011 0.00151 2.11450 D17 -1.00968 0.00000 0.00128 0.00008 0.00137 -1.00832 D18 -2.03796 0.00001 0.00141 0.00015 0.00156 -2.03640 D19 1.12255 0.00000 0.00129 0.00012 0.00141 1.12397 D20 0.01144 0.00000 0.00136 0.00012 0.00148 0.01293 D21 -3.11123 0.00000 0.00124 0.00010 0.00134 -3.10990 D22 3.11438 0.00001 0.00004 0.00005 0.00008 3.11446 D23 -0.02434 0.00000 -0.00002 0.00003 0.00001 -0.02434 D24 0.00227 0.00001 0.00004 0.00008 0.00012 0.00238 D25 -3.13645 0.00000 -0.00002 0.00006 0.00004 -3.13641 D26 -3.12903 -0.00001 -0.00023 0.00002 -0.00021 -3.12924 D27 0.01362 0.00000 -0.00008 -0.00006 -0.00014 0.01348 D28 -0.00704 0.00000 -0.00010 0.00004 -0.00006 -0.00710 D29 3.13560 0.00000 0.00005 -0.00003 0.00001 3.13562 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003302 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-1.338745D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537382 0.671628 -0.473585 2 6 0 0.672034 0.599784 0.486303 3 6 0 -1.483392 -0.511842 -0.434229 4 6 0 -1.542467 -1.454228 0.483397 5 6 0 1.683744 -0.431485 0.044613 6 6 0 2.942282 -0.164559 -0.234058 7 1 0 -1.114069 1.566692 -0.249531 8 1 0 -0.165965 0.788696 -1.487000 9 1 0 0.324424 0.379630 1.490691 10 1 0 1.146976 1.574151 0.519912 11 1 0 -2.187294 -0.540591 -1.248618 12 1 0 -2.272506 -2.239082 0.426637 13 1 0 -0.879267 -1.490367 1.325787 14 1 0 1.316587 -1.436565 -0.055098 15 1 0 3.624233 -0.928670 -0.555647 16 1 0 3.345178 0.828490 -0.151820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545713 0.000000 3 C 1.515614 2.594022 0.000000 4 C 2.538755 3.020428 1.316669 0.000000 5 C 2.533533 1.510683 3.204138 3.412766 0.000000 6 C 3.586731 2.501432 4.443789 4.721330 1.316367 7 H 1.088075 2.160214 2.119155 3.137939 3.450650 8 H 1.085664 2.152174 2.129634 3.287541 2.693716 9 H 2.164798 1.085402 2.787156 2.804097 2.144016 10 H 2.153751 1.084478 3.490070 4.050373 2.129931 11 H 2.189147 3.533576 1.076817 2.061652 4.082804 12 H 3.506179 4.090603 2.084981 1.073394 4.366379 13 H 2.833522 2.734958 2.102411 1.072735 3.054778 14 H 2.838452 2.203470 2.973001 2.909378 1.074678 15 H 4.459453 3.483864 5.126043 5.296283 2.091172 16 H 3.899027 2.757755 5.019097 5.431701 2.094394 6 7 8 9 10 6 C 0.000000 7 H 4.410379 0.000000 8 H 3.484215 1.742272 0.000000 9 H 3.181836 2.550833 3.045400 0.000000 10 H 2.610499 2.388393 2.523579 1.745246 0.000000 11 H 5.242449 2.567222 2.430967 3.828753 4.326337 12 H 5.651033 4.035231 4.155353 3.838477 5.122724 13 H 4.335333 3.447080 3.689810 2.230012 3.761165 14 H 2.071933 3.868519 3.033164 2.583102 3.069823 15 H 1.073472 5.363957 4.264078 4.097302 3.682084 16 H 1.074818 4.520993 3.756650 3.467604 2.416470 11 12 13 14 15 11 H 0.000000 12 H 2.387177 0.000000 13 H 3.039830 1.819384 0.000000 14 H 3.808469 3.709136 2.594516 0.000000 15 H 5.865548 6.119934 4.912923 2.415313 0.000000 16 H 5.803929 6.426740 5.040472 3.042205 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 -0.655858 1.090717 -0.206513 2 6 0 0.506941 0.573725 0.670897 3 6 0 -1.798455 0.119956 -0.428280 4 6 0 -2.038433 -0.992505 0.233882 5 6 0 1.324688 -0.480224 -0.038078 6 6 0 2.614649 -0.379979 -0.280513 7 1 0 -1.066716 1.991167 0.245474 8 1 0 -0.254537 1.384564 -1.171532 9 1 0 0.110769 0.179598 1.601385 10 1 0 1.147677 1.410527 0.926461 11 1 0 -2.484037 0.416126 -1.204035 12 1 0 -2.895956 -1.597886 0.009511 13 1 0 -1.404895 -1.350194 1.022203 14 1 0 0.785489 -1.349186 -0.368384 15 1 0 3.153895 -1.150326 -0.798319 16 1 0 3.187120 0.475470 0.028870 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3701463 1.9585233 1.7380443 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2076457659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615759 A.U. after 7 cycles Convg = 0.8034D-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 0.000000022 0.000000341 0.000002143 2 6 0.000002176 -0.000001205 0.000000222 3 6 -0.000005700 0.000001626 -0.000001063 4 6 0.000000639 0.000003021 -0.000000135 5 6 -0.000000039 -0.000000153 0.000000043 6 6 -0.000000915 0.000001098 -0.000003804 7 1 0.000001179 -0.000001870 0.000000016 8 1 0.000000120 -0.000000457 -0.000001868 9 1 0.000000064 -0.000000101 0.000000930 10 1 -0.000000909 0.000001077 0.000000784 11 1 0.000000769 -0.000001514 -0.000000271 12 1 0.000000608 -0.000000772 -0.000000591 13 1 0.000001122 -0.000000016 0.000000435 14 1 -0.000000066 -0.000000351 0.000000112 15 1 0.000000586 -0.000000377 0.000001754 16 1 0.000000343 -0.000000348 0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005700 RMS 0.000001419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005397 RMS 0.000001092 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -1.61D-08 DEPred=-1.34D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.66D-03 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00150 0.00200 0.00570 0.01858 0.01995 Eigenvalues --- 0.03153 0.03424 0.03756 0.04072 0.04876 Eigenvalues --- 0.05063 0.05308 0.05540 0.09335 0.10142 Eigenvalues --- 0.12924 0.13380 0.14454 0.15990 0.16004 Eigenvalues --- 0.16041 0.16261 0.16644 0.20755 0.22257 Eigenvalues --- 0.23195 0.25563 0.29149 0.31918 0.35184 Eigenvalues --- 0.35402 0.35455 0.35889 0.36373 0.36621 Eigenvalues --- 0.36710 0.36763 0.36817 0.36913 0.40954 Eigenvalues --- 0.63091 0.647151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.83182 0.39194 -0.35458 0.12819 0.00263 Iteration 1 RMS(Cart)= 0.00006289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92097 0.00000 0.00000 0.00000 0.00000 2.92098 R2 2.86410 0.00000 -0.00001 0.00001 0.00000 2.86410 R3 2.05616 0.00000 0.00000 -0.00001 -0.00001 2.05616 R4 2.05161 0.00000 0.00000 0.00001 0.00000 2.05161 R5 2.85478 0.00000 0.00001 -0.00001 0.00000 2.85478 R6 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R7 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R8 2.48814 0.00000 0.00000 0.00000 0.00000 2.48814 R9 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R10 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R11 2.02718 0.00000 0.00000 0.00000 0.00000 2.02718 R12 2.48757 0.00000 0.00000 0.00000 0.00000 2.48757 R13 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 R14 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 A1 2.02190 0.00000 -0.00001 0.00001 0.00000 2.02189 A2 1.90187 0.00000 0.00001 -0.00002 -0.00001 1.90186 A3 1.89337 0.00000 0.00001 0.00000 0.00001 1.89338 A4 1.88197 0.00000 -0.00001 0.00001 0.00000 1.88197 A5 1.89861 0.00000 0.00000 0.00000 0.00000 1.89861 A6 1.85963 0.00000 0.00000 0.00000 0.00000 1.85963 A7 1.95429 0.00000 -0.00001 0.00001 0.00000 1.95429 A8 1.91081 0.00000 0.00000 0.00001 0.00000 1.91081 A9 1.89668 0.00000 0.00001 -0.00001 0.00000 1.89668 A10 1.92471 0.00000 0.00000 -0.00001 0.00000 1.92470 A11 1.90615 0.00000 0.00000 0.00001 0.00001 1.90616 A12 1.86901 0.00000 0.00000 0.00000 -0.00001 1.86901 A13 2.22054 -0.00001 -0.00001 -0.00002 -0.00002 2.22052 A14 1.99240 0.00000 0.00000 0.00001 0.00001 1.99241 A15 2.06991 0.00000 0.00000 0.00001 0.00002 2.06993 A16 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A17 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A18 2.02346 0.00000 0.00000 0.00000 0.00000 2.02347 A19 2.16972 0.00000 0.00000 0.00000 0.00000 2.16972 A20 2.02280 0.00000 0.00000 0.00000 0.00000 2.02280 A21 2.09052 0.00000 0.00000 0.00001 0.00000 2.09052 A22 2.12522 0.00000 0.00000 0.00000 0.00000 2.12521 A23 2.12885 0.00000 0.00000 0.00000 0.00000 2.12885 A24 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 D1 1.24065 0.00000 0.00001 0.00005 0.00007 1.24072 D2 -0.89956 0.00000 0.00001 0.00005 0.00007 -0.89949 D3 -2.93546 0.00000 0.00001 0.00006 0.00008 -2.93538 D4 -2.91756 0.00000 0.00000 0.00006 0.00006 -2.91750 D5 1.22542 0.00000 0.00000 0.00006 0.00006 1.22548 D6 -0.81048 0.00000 0.00000 0.00007 0.00007 -0.81041 D7 -0.89955 0.00000 0.00001 0.00005 0.00006 -0.89949 D8 -3.03976 0.00000 0.00001 0.00005 0.00007 -3.03969 D9 1.20753 0.00000 0.00001 0.00006 0.00008 1.20760 D10 0.24779 0.00000 0.00002 -0.00005 -0.00003 0.24776 D11 -2.92221 0.00000 0.00003 0.00000 0.00003 -2.92218 D12 -1.88775 0.00000 0.00002 -0.00004 -0.00002 -1.88778 D13 1.22544 0.00000 0.00003 0.00001 0.00004 1.22547 D14 2.38522 0.00000 0.00002 -0.00005 -0.00002 2.38520 D15 -0.78477 0.00000 0.00003 0.00000 0.00003 -0.78474 D16 2.11450 0.00000 0.00006 0.00002 0.00008 2.11458 D17 -1.00832 0.00000 0.00006 -0.00001 0.00006 -1.00826 D18 -2.03640 0.00000 0.00005 0.00003 0.00008 -2.03632 D19 1.12397 0.00000 0.00005 0.00000 0.00006 1.12402 D20 0.01293 0.00000 0.00005 0.00002 0.00007 0.01300 D21 -3.10990 0.00000 0.00006 0.00000 0.00005 -3.10984 D22 3.11446 0.00000 0.00002 0.00003 0.00005 3.11451 D23 -0.02434 0.00000 0.00000 0.00001 0.00001 -0.02432 D24 0.00238 0.00000 0.00001 -0.00002 -0.00001 0.00237 D25 -3.13641 0.00000 -0.00001 -0.00003 -0.00004 -3.13646 D26 -3.12924 0.00000 -0.00002 -0.00003 -0.00005 -3.12929 D27 0.01348 0.00000 0.00002 -0.00001 0.00001 0.01349 D28 -0.00710 0.00000 -0.00002 0.00000 -0.00003 -0.00712 D29 3.13562 0.00000 0.00001 0.00002 0.00003 3.13565 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000275 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-5.186777D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5457 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5156 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0857 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5107 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0854 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0845 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3167 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0727 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3164 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0747 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.8461 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.9689 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.482 -DE/DX = 0.0 ! ! A4 A(3,1,7) 107.8288 -DE/DX = 0.0 ! ! A5 A(3,1,8) 108.7824 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.5489 -DE/DX = 0.0 ! ! A7 A(1,2,5) 111.9725 -DE/DX = 0.0 ! ! A8 A(1,2,9) 109.4811 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.6719 -DE/DX = 0.0 ! ! A10 A(5,2,9) 110.2777 -DE/DX = 0.0 ! ! A11 A(5,2,10) 109.2145 -DE/DX = 0.0 ! ! A12 A(9,2,10) 107.0865 -DE/DX = 0.0 ! ! A13 A(1,3,4) 127.2278 -DE/DX = 0.0 ! ! A14 A(1,3,11) 114.1561 -DE/DX = 0.0 ! ! A15 A(4,3,11) 118.597 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.1312 -DE/DX = 0.0 ! ! A17 A(3,4,13) 122.9327 -DE/DX = 0.0 ! ! A18 A(12,4,13) 115.9359 -DE/DX = 0.0 ! ! A19 A(2,5,6) 124.3158 -DE/DX = 0.0 ! ! A20 A(2,5,14) 115.8978 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.7777 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.7659 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.974 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.2601 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 71.084 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -51.5408 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -168.1892 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -167.1641 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 70.2111 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -46.4373 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) -51.5406 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -174.1654 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 69.1862 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) 14.1972 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) -167.4301 -DE/DX = 0.0 ! ! D12 D(7,1,3,4) -108.1604 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) 70.2123 -DE/DX = 0.0 ! ! D14 D(8,1,3,4) 136.6631 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) -44.9642 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) 121.1521 -DE/DX = 0.0 ! ! D17 D(1,2,5,14) -57.7724 -DE/DX = 0.0 ! ! D18 D(9,2,5,6) -116.677 -DE/DX = 0.0 ! ! D19 D(9,2,5,14) 64.3985 -DE/DX = 0.0 ! ! D20 D(10,2,5,6) 0.7407 -DE/DX = 0.0 ! ! D21 D(10,2,5,14) -178.1839 -DE/DX = 0.0 ! ! D22 D(1,3,4,12) 178.4454 -DE/DX = 0.0 ! ! D23 D(1,3,4,13) -1.3944 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) 0.1365 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) -179.7033 -DE/DX = 0.0 ! ! D26 D(2,5,6,15) -179.292 -DE/DX = 0.0 ! ! D27 D(2,5,6,16) 0.7724 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.4067 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 179.6577 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537382 0.671628 -0.473585 2 6 0 0.672034 0.599784 0.486303 3 6 0 -1.483392 -0.511842 -0.434229 4 6 0 -1.542467 -1.454228 0.483397 5 6 0 1.683744 -0.431485 0.044613 6 6 0 2.942282 -0.164559 -0.234058 7 1 0 -1.114069 1.566692 -0.249531 8 1 0 -0.165965 0.788696 -1.487000 9 1 0 0.324424 0.379630 1.490691 10 1 0 1.146976 1.574151 0.519912 11 1 0 -2.187294 -0.540591 -1.248618 12 1 0 -2.272506 -2.239082 0.426637 13 1 0 -0.879267 -1.490367 1.325787 14 1 0 1.316587 -1.436565 -0.055098 15 1 0 3.624233 -0.928670 -0.555647 16 1 0 3.345178 0.828490 -0.151820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545713 0.000000 3 C 1.515614 2.594022 0.000000 4 C 2.538755 3.020428 1.316669 0.000000 5 C 2.533533 1.510683 3.204138 3.412766 0.000000 6 C 3.586731 2.501432 4.443789 4.721330 1.316367 7 H 1.088075 2.160214 2.119155 3.137939 3.450650 8 H 1.085664 2.152174 2.129634 3.287541 2.693716 9 H 2.164798 1.085402 2.787156 2.804097 2.144016 10 H 2.153751 1.084478 3.490070 4.050373 2.129931 11 H 2.189147 3.533576 1.076817 2.061652 4.082804 12 H 3.506179 4.090603 2.084981 1.073394 4.366379 13 H 2.833522 2.734958 2.102411 1.072735 3.054778 14 H 2.838452 2.203470 2.973001 2.909378 1.074678 15 H 4.459453 3.483864 5.126043 5.296283 2.091172 16 H 3.899027 2.757755 5.019097 5.431701 2.094394 6 7 8 9 10 6 C 0.000000 7 H 4.410379 0.000000 8 H 3.484215 1.742272 0.000000 9 H 3.181836 2.550833 3.045400 0.000000 10 H 2.610499 2.388393 2.523579 1.745246 0.000000 11 H 5.242449 2.567222 2.430967 3.828753 4.326337 12 H 5.651033 4.035231 4.155353 3.838477 5.122724 13 H 4.335333 3.447080 3.689810 2.230012 3.761165 14 H 2.071933 3.868519 3.033164 2.583102 3.069823 15 H 1.073472 5.363957 4.264078 4.097302 3.682084 16 H 1.074818 4.520993 3.756650 3.467604 2.416470 11 12 13 14 15 11 H 0.000000 12 H 2.387177 0.000000 13 H 3.039830 1.819384 0.000000 14 H 3.808469 3.709136 2.594516 0.000000 15 H 5.865548 6.119934 4.912923 2.415313 0.000000 16 H 5.803929 6.426740 5.040472 3.042205 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 -0.655858 1.090717 -0.206513 2 6 0 0.506941 0.573725 0.670897 3 6 0 -1.798455 0.119956 -0.428280 4 6 0 -2.038433 -0.992505 0.233882 5 6 0 1.324688 -0.480224 -0.038078 6 6 0 2.614649 -0.379979 -0.280513 7 1 0 -1.066716 1.991167 0.245474 8 1 0 -0.254537 1.384564 -1.171532 9 1 0 0.110769 0.179598 1.601385 10 1 0 1.147677 1.410527 0.926461 11 1 0 -2.484037 0.416126 -1.204035 12 1 0 -2.895956 -1.597886 0.009511 13 1 0 -1.404895 -1.350194 1.022203 14 1 0 0.785489 -1.349186 -0.368384 15 1 0 3.153895 -1.150326 -0.798319 16 1 0 3.187120 0.475470 0.028870 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3701463 1.9585233 1.7380443 ********************************************************************** 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 -0.87753 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 0.30968 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35590 0.37046 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40856 0.41998 0.51301 0.51741 Alpha virt. eigenvalues -- 0.59879 0.62282 0.84388 0.91483 0.93318 Alpha virt. eigenvalues -- 0.96475 0.98612 1.01176 1.03129 1.05965 Alpha virt. eigenvalues -- 1.07264 1.10381 1.11516 1.12184 1.13777 Alpha virt. eigenvalues -- 1.18131 1.20420 1.30079 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39463 1.40809 1.43769 Alpha virt. eigenvalues -- 1.45595 1.47222 1.59948 1.64426 1.66546 Alpha virt. eigenvalues -- 1.73582 1.75848 1.99736 2.06051 2.29491 Alpha virt. eigenvalues -- 2.54708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452457 0.254581 0.264580 -0.069925 -0.092494 0.000544 2 C 0.254581 5.435331 -0.071683 -0.004265 0.270658 -0.080306 3 C 0.264580 -0.071683 5.257827 0.543316 0.001990 0.000150 4 C -0.069925 -0.004265 0.543316 5.213204 -0.000784 0.000082 5 C -0.092494 0.270658 0.001990 -0.000784 5.292478 0.543247 6 C 0.000544 -0.080306 0.000150 0.000082 0.543247 5.197638 7 H 0.384880 -0.039095 -0.049784 -0.000076 0.003913 -0.000017 8 H 0.381808 -0.042946 -0.047589 0.001860 -0.001035 0.000798 9 H -0.046597 0.384668 -0.002215 0.000830 -0.047944 0.000436 10 H -0.039842 0.396047 0.003142 -0.000040 -0.051091 0.001764 11 H -0.040844 0.002176 0.403746 -0.045094 -0.000077 0.000000 12 H 0.002439 0.000041 -0.051109 0.397769 -0.000007 0.000000 13 H -0.002592 -0.000063 -0.051210 0.398278 -0.000088 0.000026 14 H -0.001413 -0.037761 0.002485 0.001913 0.396220 -0.039350 15 H -0.000076 0.002684 0.000001 0.000000 -0.051676 0.396615 16 H 0.000034 -0.001778 -0.000001 0.000000 -0.054724 0.399622 7 8 9 10 11 12 1 C 0.384880 0.381808 -0.046597 -0.039842 -0.040844 0.002439 2 C -0.039095 -0.042946 0.384668 0.396047 0.002176 0.000041 3 C -0.049784 -0.047589 -0.002215 0.003142 0.403746 -0.051109 4 C -0.000076 0.001860 0.000830 -0.000040 -0.045094 0.397769 5 C 0.003913 -0.001035 -0.047944 -0.051091 -0.000077 -0.000007 6 C -0.000017 0.000798 0.000436 0.001764 0.000000 0.000000 7 H 0.502881 -0.026780 -0.000846 -0.002524 0.000126 -0.000059 8 H -0.026780 0.505606 0.003361 -0.000657 -0.001425 -0.000046 9 H -0.000846 0.003361 0.507661 -0.023892 0.000005 -0.000023 10 H -0.002524 -0.000657 -0.023892 0.491215 -0.000028 0.000000 11 H 0.000126 -0.001425 0.000005 -0.000028 0.460180 -0.002687 12 H -0.000059 -0.000046 -0.000023 0.000000 -0.002687 0.463658 13 H 0.000066 0.000039 0.001448 0.000021 0.002263 -0.022115 14 H 0.000018 0.000056 -0.000477 0.002105 -0.000002 0.000035 15 H 0.000001 -0.000012 -0.000063 0.000067 0.000000 0.000000 16 H -0.000002 0.000054 0.000082 0.002423 0.000000 0.000000 13 14 15 16 1 C -0.002592 -0.001413 -0.000076 0.000034 2 C -0.000063 -0.037761 0.002684 -0.001778 3 C -0.051210 0.002485 0.000001 -0.000001 4 C 0.398278 0.001913 0.000000 0.000000 5 C -0.000088 0.396220 -0.051676 -0.054724 6 C 0.000026 -0.039350 0.396615 0.399622 7 H 0.000066 0.000018 0.000001 -0.000002 8 H 0.000039 0.000056 -0.000012 0.000054 9 H 0.001448 -0.000477 -0.000063 0.000082 10 H 0.000021 0.002105 0.000067 0.002423 11 H 0.002263 -0.000002 0.000000 0.000000 12 H -0.022115 0.000035 0.000000 0.000000 13 H 0.465372 0.000120 0.000000 0.000000 14 H 0.000120 0.440917 -0.001927 0.002184 15 H 0.000000 -0.001927 0.467614 -0.021928 16 H 0.000000 0.002184 -0.021928 0.472489 Mulliken atomic charges: 1 1 C -0.447539 2 C -0.468289 3 C -0.203648 4 C -0.437068 5 C -0.208589 6 C -0.421248 7 H 0.227296 8 H 0.226907 9 H 0.223565 10 H 0.221290 11 H 0.221661 12 H 0.212104 13 H 0.208436 14 H 0.234878 15 H 0.208700 16 H 0.201545 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006665 2 C -0.023434 3 C 0.018013 4 C -0.016528 5 C 0.026289 6 C -0.011004 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.6129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2280 Y= 0.3784 Z= -0.0427 Tot= 0.4438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7189 YY= -37.6410 ZZ= -40.0127 XY= 0.8778 XZ= 0.6982 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0719 YY= 1.1499 ZZ= -1.2218 XY= 0.8778 XZ= 0.6982 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4464 YYY= 0.5159 ZZZ= 0.6896 XYY= -1.0237 XXY= -1.1183 XXZ= -6.7550 XZZ= -2.3364 YZZ= 0.7197 YYZ= 0.3018 XYZ= 4.2536 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0693 YYYY= -195.5402 ZZZZ= -100.8836 XXXY= 13.6614 XXXZ= 6.6397 YYYX= 2.3336 YYYZ= 2.2293 ZZZX= 2.7119 ZZZY= -2.5335 XXYY= -146.2666 XXZZ= -145.7538 YYZZ= -49.1500 XXYZ= 6.1506 YYXZ= -3.9339 ZZXY= -1.4509 N-N= 2.192076457659D+02 E-N=-9.766030399912D+02 KE= 2.312731069204D+02 1|1|UNPC-CH-LAPTOP-25|FOpt|RHF|3-21G|C6H10|JLM07|09-Dec-2009|0||# opt hf/3-21g geom=connectivity||gauche opt 5||0,1|C,-0.5373816525,0.671628 4255,-0.4735845441|C,0.6720335258,0.599783701,0.4863025132|C,-1.483391 6461,-0.5118424136,-0.4342287711|C,-1.5424670069,-1.4542278233,0.48339 68049|C,1.6837444567,-0.4314849607,0.0446128475|C,2.9422815931,-0.1645 587822,-0.2340575191|H,-1.1140686562,1.5666917388,-0.2495306312|H,-0.1 659648575,0.7886955291,-1.4870003322|H,0.3244238329,0.3796303607,1.490 6911227|H,1.1469764612,1.5741510973,0.5199122382|H,-2.1872935735,-0.54 05910173,-1.2486184635|H,-2.2725057072,-2.239081938,0.4266368762|H,-0. 8792672691,-1.4903665752,1.3257867195|H,1.3165870847,-1.4365647958,-0. 0550984684|H,3.6242328567,-0.9286699101,-0.55564672|H,3.3451784779,0.8 28489514,-0.1518195525||Version=IA32W-G09RevA.02|State=1-A|HF=-231.689 6158|RMSD=8.034e-009|RMSF=1.419e-006|Dipole=-0.1140711,0.1218276,-0.05 13546|Quadrupole=-0.1794291,0.9925904,-0.8131613,0.5849105,0.402142,-0 .3629701|PG=C01 [X(C6H10)]||@ TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 19:52:22 2009.