Entering Link 1 = C:\G09W\l1.exe PID= 2512. 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 6 ------------ 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 -2.59275 -0.67177 -1.01214 C 1.51061 -0.43844 0.29977 C 1.16944 -1.54364 -0.3288 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 -1.76343 -0.67513 0.71865 H -3.21999 -1.52313 -0.82769 H -2.8955 -0.02217 -1.81308 H 2.35877 -0.49655 0.95883 H 1.84872 -2.368 -0.43488 H 0.19627 -1.66937 -0.76731 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) 116.0374 estimate D2E/DX2 ! ! A15 A(4,3,11) 106.2679 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) 116.8425 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) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,3,11) 44.5282 estimate D2E/DX2 ! ! D12 D(7,1,3,4) 59.0318 estimate D2E/DX2 ! ! D13 D(7,1,3,11) -76.44 estimate D2E/DX2 ! ! D14 D(8,1,3,4) -59.3319 estimate D2E/DX2 ! ! D15 D(8,1,3,11) 165.1962 estimate D2E/DX2 ! ! D16 D(1,2,5,6) -19.23 estimate D2E/DX2 ! ! D17 D(1,2,5,14) -180.0 estimate D2E/DX2 ! ! D18 D(9,2,5,6) 101.438 estimate D2E/DX2 ! ! D19 D(9,2,5,14) -59.332 estimate D2E/DX2 ! ! D20 D(10,2,5,6) -140.1983 estimate D2E/DX2 ! ! D21 D(10,2,5,14) 59.0317 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) -40.2325 estimate D2E/DX2 ! ! D25 D(11,3,4,13) 139.9833 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) -18.5793 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 161.6365 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 -2.592751 -0.671770 -1.012144 5 6 0 1.510606 -0.438442 0.299773 6 6 0 1.169436 -1.543636 -0.328799 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 -1.763427 -0.675126 0.718646 12 1 0 -3.219985 -1.523133 -0.827694 13 1 0 -2.895497 -0.022168 -1.813083 14 1 0 2.358768 -0.496554 0.958829 15 1 0 1.848723 -2.368001 -0.434879 16 1 0 0.196274 -1.669372 -0.767306 --------------------------------------------------------------------- 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 3.804350 1.316417 0.000000 5 C 2.547096 1.509850 3.080126 4.314291 0.000000 6 C 2.898591 2.502054 2.899124 3.921882 1.316417 7 H 1.084622 2.163540 2.132287 2.814628 3.465181 8 H 1.085226 2.157981 2.137992 2.823146 2.755052 9 H 2.157982 1.085227 2.755053 4.019069 2.137992 10 H 2.163541 1.084621 3.465182 4.631774 2.132286 11 H 2.205132 2.765590 1.075692 1.919225 3.309194 12 H 3.484614 4.635501 2.092184 1.073435 4.982593 13 H 2.757448 4.258399 2.093160 1.074775 4.904201 14 H 3.522771 2.205133 4.069338 5.332258 1.075691 15 H 3.961946 3.484614 3.876408 4.789272 2.092184 16 H 2.558486 2.757448 2.155740 2.972174 2.093159 6 7 8 9 10 6 C 0.000000 7 H 3.965988 0.000000 8 H 2.914738 1.754855 0.000000 9 H 3.088718 2.492031 3.041412 0.000000 10 H 3.281945 2.436451 2.492031 1.754856 0.000000 11 H 3.233130 2.647102 3.067522 2.547754 3.762758 12 H 4.417729 3.821962 3.836067 4.721138 5.548512 13 H 4.587117 2.818819 2.818159 4.604026 4.904343 14 H 2.041783 4.338079 3.764242 2.548711 2.540355 15 H 1.073434 5.032950 3.876793 4.021036 4.167612 16 H 1.074775 3.622295 2.554570 3.315873 3.650670 11 12 13 14 15 11 H 0.000000 12 H 2.287323 0.000000 13 H 2.849138 1.824604 0.000000 14 H 4.133046 5.947102 5.959517 0.000000 15 H 4.152598 5.153630 5.469003 2.388489 0.000000 16 H 2.652736 3.419921 3.655951 3.005233 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 0.412445 -0.924792 -0.400279 2 6 0 -1.013637 -1.088556 0.198390 3 6 0 1.218796 0.132201 0.315409 4 6 0 2.454169 0.463758 0.004155 5 6 0 -1.849197 0.159460 0.043649 6 6 0 -1.359297 1.359347 -0.187051 7 1 0 0.928574 -1.876694 -0.337857 8 1 0 0.313957 -0.665978 -1.449580 9 1 0 -0.915261 -1.338488 1.249853 10 1 0 -1.507201 -1.917406 -0.297396 11 1 0 1.173395 0.113728 1.389984 12 1 0 2.994130 1.214097 0.549771 13 1 0 2.977053 0.000550 -0.812650 14 1 0 -2.848623 0.110531 0.438444 15 1 0 -1.991801 2.221889 -0.277730 16 1 0 -0.303902 1.529253 -0.298475 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3735607 2.3549235 1.8614077 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 222.6580899104 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) = -231.646244893 A.U. after 12 cycles Convg = 0.9727D-08 -V/T = 2.0011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16759 -11.16735 -11.16665 -11.16567 -11.16050 Alpha occ. eigenvalues -- -11.14844 -1.10395 -1.05049 -0.97518 -0.87351 Alpha occ. eigenvalues -- -0.75866 -0.73817 -0.65638 -0.62887 -0.62127 Alpha occ. eigenvalues -- -0.57701 -0.54579 -0.53896 -0.49099 -0.47492 Alpha occ. eigenvalues -- -0.46579 -0.35645 -0.34178 Alpha virt. eigenvalues -- 0.15943 0.19202 0.27856 0.29995 0.31638 Alpha virt. eigenvalues -- 0.32758 0.34818 0.35857 0.37034 0.37655 Alpha virt. eigenvalues -- 0.39202 0.39906 0.42969 0.50004 0.51456 Alpha virt. eigenvalues -- 0.57981 0.61782 0.84631 0.91727 0.93530 Alpha virt. eigenvalues -- 0.96804 1.00955 1.02810 1.03337 1.06261 Alpha virt. eigenvalues -- 1.06947 1.10846 1.11648 1.13076 1.14268 Alpha virt. eigenvalues -- 1.20392 1.25918 1.27808 1.34281 1.35031 Alpha virt. eigenvalues -- 1.36578 1.38420 1.40079 1.41333 1.43706 Alpha virt. eigenvalues -- 1.44035 1.47151 1.53625 1.63757 1.66174 Alpha virt. eigenvalues -- 1.75788 1.76755 2.03380 2.11152 2.30699 Alpha virt. eigenvalues -- 2.61268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462271 0.269551 0.251531 -0.079067 -0.082434 -0.004883 2 C 0.269551 5.424039 -0.081451 0.002994 0.266522 -0.076043 3 C 0.251531 -0.081451 5.379037 0.521787 0.005964 -0.018797 4 C -0.079067 0.002994 0.521787 5.254528 0.000078 -0.001753 5 C -0.082434 0.266522 0.005964 0.000078 5.277183 0.538709 6 C -0.004883 -0.076043 -0.018797 -0.001753 0.538709 5.257562 7 H 0.388512 -0.041051 -0.048477 -0.003230 0.003432 -0.000025 8 H 0.384743 -0.044793 -0.047028 -0.001089 0.000022 0.002310 9 H -0.042268 0.380324 -0.002837 -0.000082 -0.047658 -0.000221 10 H -0.040224 0.391532 0.003685 -0.000042 -0.047825 0.002160 11 H -0.044914 -0.003048 0.395486 -0.077462 0.000394 -0.001370 12 H 0.002799 -0.000063 -0.055020 0.400896 0.000003 0.000007 13 H -0.002401 -0.000042 -0.057748 0.388279 0.000004 -0.000037 14 H 0.002502 -0.039979 -0.000154 0.000000 0.403781 -0.050660 15 H -0.000008 0.002729 0.000197 0.000020 -0.051137 0.396649 16 H -0.005180 -0.002882 -0.001343 -0.000147 -0.051031 0.389201 7 8 9 10 11 12 1 C 0.388512 0.384743 -0.042268 -0.040224 -0.044914 0.002799 2 C -0.041051 -0.044793 0.380324 0.391532 -0.003048 -0.000063 3 C -0.048477 -0.047028 -0.002837 0.003685 0.395486 -0.055020 4 C -0.003230 -0.001089 -0.000082 -0.000042 -0.077462 0.400896 5 C 0.003432 0.000022 -0.047658 -0.047825 0.000394 0.000003 6 C -0.000025 0.002310 -0.000221 0.002160 -0.001370 0.000007 7 H 0.492536 -0.020632 -0.000715 -0.001996 0.002694 -0.000068 8 H -0.020632 0.490704 0.003326 -0.001841 0.002337 -0.000039 9 H -0.000715 0.003326 0.513904 -0.026376 0.002505 -0.000001 10 H -0.001996 -0.001841 -0.026376 0.503298 0.000031 0.000000 11 H 0.002694 0.002337 0.002505 0.000031 0.496571 -0.005127 12 H -0.000068 -0.000039 -0.000001 0.000000 -0.005127 0.468933 13 H 0.001231 0.001214 0.000004 0.000001 0.005039 -0.024855 14 H -0.000027 0.000030 0.000811 -0.001932 -0.000024 0.000000 15 H 0.000000 -0.000043 -0.000074 -0.000043 0.000006 0.000000 16 H 0.000244 0.000561 0.000291 -0.000066 0.000099 0.000019 13 14 15 16 1 C -0.002401 0.002502 -0.000008 -0.005180 2 C -0.000042 -0.039979 0.002729 -0.002882 3 C -0.057748 -0.000154 0.000197 -0.001343 4 C 0.388279 0.000000 0.000020 -0.000147 5 C 0.000004 0.403781 -0.051137 -0.051031 6 C -0.000037 -0.050660 0.396649 0.389201 7 H 0.001231 -0.000027 0.000000 0.000244 8 H 0.001214 0.000030 -0.000043 0.000561 9 H 0.000004 0.000811 -0.000074 0.000291 10 H 0.000001 -0.001932 -0.000043 -0.000066 11 H 0.005039 -0.000024 0.000006 0.000099 12 H -0.024855 0.000000 0.000000 0.000019 13 H 0.488400 0.000000 0.000000 0.000094 14 H 0.000000 0.470420 -0.003084 0.002501 15 H 0.000000 -0.003084 0.467985 -0.020531 16 H 0.000094 0.002501 -0.020531 0.439709 Mulliken atomic charges: 1 1 C -0.460530 2 C -0.448337 3 C -0.244832 4 C -0.405709 5 C -0.216005 6 C -0.432809 7 H 0.227571 8 H 0.230221 9 H 0.219067 10 H 0.219638 11 H 0.226782 12 H 0.212516 13 H 0.200816 14 H 0.215814 15 H 0.207334 16 H 0.248461 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002737 2 C -0.009632 3 C -0.018049 4 C 0.007623 5 C -0.000190 6 C 0.022986 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 698.3755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3637 Y= -0.6503 Z= 0.3567 Tot= 0.8261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4888 YY= -38.1760 ZZ= -39.8898 XY= 0.5522 XZ= -0.8214 YZ= 0.2988 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0294 YY= 0.3422 ZZ= -1.3716 XY= 0.5522 XZ= -0.8214 YZ= 0.2988 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2823 YYY= 0.1892 ZZZ= 1.8885 XYY= -1.5660 XXY= 2.8123 XXZ= 1.8045 XZZ= 3.0929 YZZ= -2.2729 YYZ= -0.6075 XYZ= 2.3239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -609.4683 YYYY= -240.3662 ZZZZ= -78.8917 XXXY= 7.1096 XXXZ= -13.1078 YYYX= -5.2387 YYYZ= 0.2503 ZZZX= -0.9094 ZZZY= 0.2758 XXYY= -139.6763 XXZZ= -123.0273 YYZZ= -57.6443 XXYZ= 5.9617 YYXZ= 4.1231 ZZXY= 2.7412 N-N= 2.226580899104D+02 E-N=-9.836475892687D+02 KE= 2.313876295901D+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 0.013549478 -0.001729539 -0.000455354 2 6 -0.006758623 0.000692143 -0.011824549 3 6 -0.050959177 0.040219857 0.029761607 4 6 -0.001614473 -0.002619160 -0.030068479 5 6 -0.011684398 -0.015920232 0.025308371 6 6 0.001691243 -0.001879933 -0.011903104 7 1 -0.000684284 0.000777484 0.000558518 8 1 -0.001385609 0.000812543 0.000182272 9 1 0.002245542 0.000671275 0.002476411 10 1 0.000083132 0.000757534 0.001346844 11 1 0.036608237 -0.027865102 0.010730307 12 1 -0.007438014 0.007378472 0.009314612 13 1 0.007124219 -0.010419671 -0.014837468 14 1 0.010912523 0.010654924 -0.010111838 15 1 -0.000682085 -0.001977147 0.005999692 16 1 0.008992289 0.000446554 -0.006477844 ------------------------------------------------------------------- Cartesian Forces: Max 0.050959177 RMS 0.015061807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031439881 RMS 0.010231335 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 0.01836 0.02405 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 0.14182 0.15517 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22143 0.22739 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=-5.19133741D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.08647704 RMS(Int)= 0.00216525 Iteration 2 RMS(Cart)= 0.00268662 RMS(Int)= 0.00048794 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00048794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93908 0.00037 0.00000 0.00047 0.00047 2.93955 R2 2.85320 0.00523 0.00000 0.00588 0.00588 2.85908 R3 2.04964 0.00108 0.00000 0.00109 0.00109 2.05073 R4 2.05078 -0.00068 0.00000 -0.00069 -0.00069 2.05009 R5 2.85320 0.01203 0.00000 0.01353 0.01353 2.86673 R6 2.05078 0.00148 0.00000 0.00150 0.00150 2.05228 R7 2.04964 0.00052 0.00000 0.00052 0.00052 2.05016 R8 2.48767 0.02185 0.00000 0.01321 0.01321 2.50087 R9 2.03276 0.00769 0.00000 0.00758 0.00758 2.04034 R10 2.02850 0.00009 0.00000 0.00009 0.00009 2.02859 R11 2.03103 0.00275 0.00000 0.00271 0.00271 2.03374 R12 2.48767 0.00618 0.00000 0.00374 0.00374 2.49140 R13 2.03276 0.00183 0.00000 0.00181 0.00181 2.03457 R14 2.02850 0.00049 0.00000 0.00048 0.00048 2.02898 R15 2.03103 -0.00555 0.00000 -0.00546 -0.00546 2.02557 A1 1.96162 0.01188 0.00000 0.01897 0.01889 1.98051 A2 1.89839 -0.00355 0.00000 -0.00898 -0.00889 1.88950 A3 1.89028 -0.00248 0.00000 0.00162 0.00143 1.89171 A4 1.91026 -0.00714 0.00000 -0.01792 -0.01784 1.89242 A5 1.91753 -0.00027 0.00000 0.00728 0.00711 1.92464 A6 1.88403 0.00124 0.00000 -0.00164 -0.00162 1.88241 A7 1.96161 0.03144 0.00000 0.05046 0.05041 2.01202 A8 1.89028 -0.00780 0.00000 -0.00663 -0.00691 1.88338 A9 1.89839 -0.00756 0.00000 -0.01120 -0.01099 1.88740 A10 1.91753 -0.00737 0.00000 -0.00561 -0.00596 1.91157 A11 1.91026 -0.01247 0.00000 -0.02310 -0.02306 1.88720 A12 1.88403 0.00287 0.00000 -0.00580 -0.00602 1.87801 A13 2.17175 -0.01288 0.00000 -0.00720 -0.00859 2.16315 A14 2.02523 -0.00717 0.00000 -0.00386 -0.00606 2.01917 A15 1.85472 0.02976 0.00000 0.08057 0.07945 1.93417 A16 2.12695 -0.00250 0.00000 -0.00487 -0.00493 2.12203 A17 2.12668 0.00431 0.00000 0.00836 0.00830 2.13498 A18 2.02954 -0.00182 0.00000 -0.00355 -0.00361 2.02593 A19 2.17175 0.02351 0.00000 0.03831 0.03765 2.20939 A20 2.02524 -0.01506 0.00000 -0.02098 -0.02171 2.00352 A21 2.03929 -0.00469 0.00000 0.00124 0.00063 2.03992 A22 2.12696 -0.00470 0.00000 -0.00912 -0.00914 2.11782 A23 2.12668 0.00631 0.00000 0.01224 0.01222 2.13890 A24 2.02954 -0.00162 0.00000 -0.00315 -0.00317 2.02638 D1 1.11063 0.00778 0.00000 0.04128 0.04136 1.15199 D2 -1.01104 0.00223 0.00000 0.02053 0.02053 -0.99052 D3 -3.05446 0.00724 0.00000 0.03718 0.03720 -3.01725 D4 -3.05446 0.00403 0.00000 0.02480 0.02483 -3.02962 D5 1.10705 -0.00152 0.00000 0.00405 0.00400 1.11106 D6 -0.93636 0.00349 0.00000 0.02070 0.02068 -0.91568 D7 -1.01104 0.00220 0.00000 0.01885 0.01887 -0.99217 D8 -3.13272 -0.00334 0.00000 -0.00190 -0.00196 -3.13468 D9 1.10705 0.00166 0.00000 0.01475 0.01472 1.12177 D10 3.14159 0.01171 0.00000 0.06003 0.05953 -3.08206 D11 0.77716 -0.01474 0.00000 -0.07306 -0.07273 0.70444 D12 1.03030 0.01332 0.00000 0.07131 0.07091 1.10121 D13 -1.33413 -0.01313 0.00000 -0.06179 -0.06135 -1.39548 D14 -1.03554 0.01627 0.00000 0.07974 0.07938 -0.95615 D15 2.88322 -0.01019 0.00000 -0.05336 -0.05288 2.83034 D16 -0.33563 0.00620 0.00000 0.03672 0.03644 -0.29919 D17 3.14159 -0.00533 0.00000 -0.02687 -0.02688 3.11471 D18 1.77043 0.01208 0.00000 0.05794 0.05779 1.82821 D19 -1.03554 0.00055 0.00000 -0.00565 -0.00553 -1.04107 D20 -2.44692 0.00368 0.00000 0.03364 0.03368 -2.41325 D21 1.03030 -0.00785 0.00000 -0.02995 -0.02964 1.00065 D22 -3.12779 0.00568 0.00000 0.01139 0.01029 -3.11750 D23 0.01757 0.01003 0.00000 0.03273 0.03163 0.04920 D24 -0.70219 0.01847 0.00000 0.10701 0.10811 -0.59408 D25 2.44317 0.02282 0.00000 0.12835 0.12945 2.57262 D26 -3.12779 0.00037 0.00000 -0.00415 -0.00441 -3.13220 D27 0.01757 0.00263 0.00000 0.00696 0.00669 0.02426 D28 -0.32427 0.01023 0.00000 0.05612 0.05639 -0.26788 D29 2.82109 0.01250 0.00000 0.06722 0.06749 2.88858 Item Value Threshold Converged? Maximum Force 0.031440 0.000450 NO RMS Force 0.010231 0.000300 NO Maximum Displacement 0.302827 0.001800 NO RMS Displacement 0.085308 0.001200 NO Predicted change in Energy=-1.929463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631959 0.739638 -0.486954 2 6 0 0.582686 0.715186 0.484512 3 6 0 -1.600885 -0.401779 -0.269249 4 6 0 -2.668884 -0.617823 -1.020318 5 6 0 1.528858 -0.457579 0.309304 6 6 0 1.276215 -1.582372 -0.330365 7 1 0 -1.164485 1.674029 -0.342072 8 1 0 -0.256526 0.725108 -1.504678 9 1 0 0.198217 0.722777 1.500173 10 1 0 1.148430 1.629708 0.341028 11 1 0 -1.797797 -0.658568 0.760819 12 1 0 -3.343803 -1.427779 -0.818270 13 1 0 -2.901089 -0.011421 -1.878560 14 1 0 2.380473 -0.452934 0.968016 15 1 0 2.008972 -2.364430 -0.395653 16 1 0 0.343118 -1.767944 -0.824162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555541 0.000000 3 C 1.512960 2.565882 0.000000 4 C 2.505243 3.822844 1.323405 0.000000 5 C 2.595475 1.517009 3.183258 4.406202 0.000000 6 C 3.009548 2.534517 3.110505 4.119490 1.318394 7 H 1.085201 2.157598 2.122434 2.824149 3.496018 8 H 1.084861 2.158994 2.145568 2.803130 2.806578 9 H 2.153637 1.086021 2.762653 4.046029 2.140564 10 H 2.155821 1.084899 3.472479 4.634279 2.121909 11 H 2.207056 2.762290 1.079701 1.983154 3.363168 12 H 3.487343 4.659062 2.095677 1.073484 5.094658 13 H 2.765792 4.271857 2.105419 1.076207 4.960871 14 H 3.551607 2.197798 4.169491 5.429241 1.076647 15 H 4.076529 3.506140 4.110844 5.032214 2.088912 16 H 2.711541 2.817083 2.439976 3.230079 2.099472 6 7 8 9 10 6 C 0.000000 7 H 4.069557 0.000000 8 H 3.008782 1.753994 0.000000 9 H 3.134751 2.481069 3.039068 0.000000 10 H 3.283984 2.412088 2.489746 1.751869 0.000000 11 H 3.390228 2.656776 3.069617 2.537485 3.754023 12 H 4.648281 3.820655 3.825880 4.748260 5.556290 13 H 4.723840 2.866588 2.770555 4.643338 4.900865 14 H 2.044702 4.336707 3.802073 2.535297 2.499688 15 H 1.073690 5.136424 3.988441 4.050165 4.151671 16 H 1.071888 3.788463 2.652920 3.409871 3.681065 11 12 13 14 15 11 H 0.000000 12 H 2.339945 0.000000 13 H 2.932980 1.823809 0.000000 14 H 4.188455 6.075234 6.016047 0.000000 15 H 4.328843 5.450515 5.643081 2.377272 0.000000 16 H 2.885549 3.702584 3.836927 3.015289 1.820573 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 0.470662 -0.893567 -0.405037 2 6 0 -0.956152 -1.100721 0.178915 3 6 0 1.286380 0.134759 0.347423 4 6 0 2.501237 0.519475 -0.009671 5 6 0 -1.883781 0.093900 0.061864 6 6 0 -1.531869 1.341565 -0.178250 7 1 0 0.995130 -1.842818 -0.366084 8 1 0 0.375720 -0.608548 -1.447474 9 1 0 -0.852330 -1.378665 1.223620 10 1 0 -1.414988 -1.936406 -0.338874 11 1 0 1.191712 0.111665 1.422718 12 1 0 3.055399 1.237052 0.565095 13 1 0 2.982672 0.152769 -0.899596 14 1 0 -2.877107 -0.066559 0.444912 15 1 0 -2.262083 2.126616 -0.235641 16 1 0 -0.512983 1.632434 -0.340140 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3785258 2.2125712 1.7772483 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 220.0427373250 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) = -231.663004640 A.U. after 13 cycles Convg = 0.3407D-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 0.013465810 -0.004822488 -0.001166523 2 6 -0.005066365 -0.000714133 -0.009238913 3 6 -0.044046853 0.033985701 0.020405652 4 6 0.008156228 -0.005176727 -0.016300460 5 6 -0.012545824 -0.013761984 0.019771545 6 6 0.000954884 0.003518869 -0.008118065 7 1 0.000719175 0.001164487 0.000555268 8 1 -0.001702405 0.000234714 -0.000216356 9 1 0.002825094 0.000272551 0.002232918 10 1 -0.000251756 0.001325194 0.001650651 11 1 0.027136299 -0.023437640 0.001419180 12 1 -0.006239093 0.006875604 0.007062916 13 1 0.007053987 -0.009088703 -0.009022274 14 1 0.007985539 0.009078949 -0.008647567 15 1 -0.001188323 -0.001704127 0.004888442 16 1 0.002743604 0.002249734 -0.005276413 ------------------------------------------------------------------- Cartesian Forces: Max 0.044046853 RMS 0.012037186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018739545 RMS 0.005551119 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= -1.68D-02 DEPred=-1.93D-02 R= 8.69D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9975D-01 Trust test= 8.69D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16896889 RMS(Int)= 0.01063415 Iteration 2 RMS(Cart)= 0.01237021 RMS(Int)= 0.00321172 Iteration 3 RMS(Cart)= 0.00010229 RMS(Int)= 0.00321028 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00321028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93955 -0.00526 0.00094 0.00000 0.00094 2.94049 R2 2.85908 0.00321 0.01175 0.00000 0.01175 2.87083 R3 2.05073 0.00072 0.00219 0.00000 0.00219 2.05292 R4 2.05009 -0.00039 -0.00138 0.00000 -0.00138 2.04871 R5 2.86673 -0.00110 0.02706 0.00000 0.02706 2.89379 R6 2.05228 0.00109 0.00300 0.00000 0.00300 2.05528 R7 2.05016 0.00077 0.00105 0.00000 0.00105 2.05121 R8 2.50087 0.00433 0.02641 0.00000 0.02641 2.52728 R9 2.04034 0.00198 0.01515 0.00000 0.01515 2.05549 R10 2.02859 0.00006 0.00019 0.00000 0.00019 2.02878 R11 2.03374 0.00055 0.00541 0.00000 0.00541 2.03915 R12 2.49140 0.00018 0.00747 0.00000 0.00747 2.49888 R13 2.03457 0.00106 0.00361 0.00000 0.00361 2.03818 R14 2.02898 0.00013 0.00097 0.00000 0.00097 2.02995 R15 2.02557 -0.00035 -0.01091 0.00000 -0.01091 2.01466 A1 1.98051 0.00072 0.03779 0.00000 0.03733 2.01784 A2 1.88950 -0.00106 -0.01778 0.00000 -0.01724 1.87226 A3 1.89171 0.00089 0.00286 0.00000 0.00170 1.89341 A4 1.89242 -0.00038 -0.03568 0.00000 -0.03517 1.85725 A5 1.92464 -0.00006 0.01422 0.00000 0.01324 1.93789 A6 1.88241 -0.00017 -0.00324 0.00000 -0.00315 1.87926 A7 2.01202 0.00227 0.10081 0.00000 0.10038 2.11240 A8 1.88338 0.00138 -0.01381 0.00000 -0.01549 1.86789 A9 1.88740 -0.00015 -0.02197 0.00000 -0.02070 1.86671 A10 1.91157 -0.00173 -0.01192 0.00000 -0.01401 1.89757 A11 1.88720 -0.00097 -0.04613 0.00000 -0.04583 1.84137 A12 1.87801 -0.00099 -0.01205 0.00000 -0.01340 1.86461 A13 2.16315 -0.00590 -0.01719 0.00000 -0.02712 2.13603 A14 2.01917 -0.00494 -0.01212 0.00000 -0.02504 1.99413 A15 1.93417 0.01874 0.15890 0.00000 0.15166 2.08584 A16 2.12203 -0.00072 -0.00986 0.00000 -0.01022 2.11181 A17 2.13498 0.00108 0.01659 0.00000 0.01623 2.15121 A18 2.02593 -0.00041 -0.00723 0.00000 -0.00759 2.01834 A19 2.20939 0.00190 0.07529 0.00000 0.07152 2.28092 A20 2.00352 -0.00413 -0.04342 0.00000 -0.04738 1.95614 A21 2.03992 0.00395 0.00126 0.00000 -0.00233 2.03759 A22 2.11782 -0.00145 -0.01828 0.00000 -0.01837 2.09944 A23 2.13890 0.00108 0.02444 0.00000 0.02435 2.16325 A24 2.02638 0.00036 -0.00633 0.00000 -0.00643 2.01995 D1 1.15199 0.00157 0.08271 0.00000 0.08311 1.23509 D2 -0.99052 0.00120 0.04105 0.00000 0.04105 -0.94946 D3 -3.01725 0.00172 0.07441 0.00000 0.07457 -2.94269 D4 -3.02962 0.00081 0.04966 0.00000 0.04981 -2.97981 D5 1.11106 0.00044 0.00801 0.00000 0.00776 1.11881 D6 -0.91568 0.00096 0.04136 0.00000 0.04127 -0.87441 D7 -0.99217 0.00052 0.03774 0.00000 0.03783 -0.95434 D8 -3.13468 0.00015 -0.00392 0.00000 -0.00422 -3.13890 D9 1.12177 0.00066 0.02944 0.00000 0.02929 1.15106 D10 -3.08206 0.00992 0.11906 0.00000 0.11463 -2.96743 D11 0.70444 -0.01036 -0.14545 0.00000 -0.14198 0.56246 D12 1.10121 0.01107 0.14182 0.00000 0.13799 1.23920 D13 -1.39548 -0.00921 -0.12270 0.00000 -0.11862 -1.51410 D14 -0.95615 0.01153 0.15877 0.00000 0.15516 -0.80099 D15 2.83034 -0.00874 -0.10575 0.00000 -0.10145 2.72890 D16 -0.29919 0.00439 0.07287 0.00000 0.07120 -0.22799 D17 3.11471 -0.00367 -0.05377 0.00000 -0.05380 3.06091 D18 1.82821 0.00648 0.11557 0.00000 0.11457 1.94279 D19 -1.04107 -0.00158 -0.01107 0.00000 -0.01043 -1.05151 D20 -2.41325 0.00380 0.06735 0.00000 0.06757 -2.34568 D21 1.00065 -0.00426 -0.05929 0.00000 -0.05744 0.94322 D22 -3.11750 0.00388 0.02058 0.00000 0.01326 -3.10424 D23 0.04920 0.00633 0.06325 0.00000 0.05591 0.10511 D24 -0.59408 0.01629 0.21623 0.00000 0.22357 -0.37051 D25 2.57262 0.01874 0.25890 0.00000 0.26622 2.83884 D26 -3.13220 0.00098 -0.00883 0.00000 -0.01022 3.14077 D27 0.02426 0.00186 0.01338 0.00000 0.01198 0.03624 D28 -0.26788 0.00809 0.11277 0.00000 0.11416 -0.15372 D29 2.88858 0.00897 0.13498 0.00000 0.13637 3.02494 Item Value Threshold Converged? Maximum Force 0.018740 0.000450 NO RMS Force 0.005551 0.000300 NO Maximum Displacement 0.569096 0.001800 NO RMS Displacement 0.163358 0.001200 NO Predicted change in Energy=-8.170862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700626 0.719206 -0.467455 2 6 0 0.550311 0.641889 0.454738 3 6 0 -1.774237 -0.323512 -0.206680 4 6 0 -2.808826 -0.508729 -1.033667 5 6 0 1.559932 -0.501714 0.321324 6 6 0 1.481139 -1.649591 -0.330427 7 1 0 -1.165376 1.686780 -0.300168 8 1 0 -0.369499 0.687108 -1.499282 9 1 0 0.191684 0.673013 1.481047 10 1 0 1.119571 1.551817 0.292928 11 1 0 -1.859881 -0.625919 0.834640 12 1 0 -3.573161 -1.228790 -0.810321 13 1 0 -2.905660 -0.004005 -1.982493 14 1 0 2.408735 -0.371340 0.973878 15 1 0 2.303166 -2.340841 -0.311610 16 1 0 0.644270 -1.941558 -0.922880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556040 0.000000 3 C 1.519179 2.602497 0.000000 4 C 2.504581 3.850074 1.337381 0.000000 5 C 2.687552 1.531326 3.380418 4.574067 0.000000 6 C 3.223364 2.594957 3.517281 4.494431 1.322350 7 H 1.086359 2.145987 2.102552 2.838874 3.550078 8 H 1.084132 2.160159 2.159968 2.756291 2.906992 9 H 2.143598 1.087609 2.776027 4.089421 2.144071 10 H 2.141154 1.085454 3.484335 4.630119 2.100408 11 H 2.201974 2.749671 1.087719 2.098762 3.460353 12 H 3.487650 4.701365 2.102389 1.073582 5.306401 13 H 2.771380 4.277967 2.129722 1.079071 5.049435 14 H 3.596506 2.179422 4.346637 5.592142 1.078560 15 H 4.290797 3.543510 4.550367 5.478181 2.082160 16 H 3.015929 2.929310 2.996697 3.740207 2.111784 6 7 8 9 10 6 C 0.000000 7 H 4.258676 0.000000 8 H 3.201756 1.752323 0.000000 9 H 3.215372 2.458060 3.032735 0.000000 10 H 3.281511 2.364521 2.485370 1.744964 0.000000 11 H 3.683436 2.668090 3.064714 2.512765 3.730030 12 H 5.094440 3.815524 3.795890 4.800133 5.565129 13 H 4.968026 2.952551 2.672685 4.695530 4.878586 14 H 2.048309 4.316633 3.867223 2.502640 2.413332 15 H 1.074202 5.315322 4.209772 4.093322 4.113289 16 H 1.066112 4.102125 2.875735 3.580458 3.729312 11 12 13 14 15 11 H 0.000000 12 H 2.450444 0.000000 13 H 3.068659 1.821988 0.000000 14 H 4.278467 6.300925 6.092443 0.000000 15 H 4.646053 6.001382 5.948489 2.354263 0.000000 16 H 3.330249 4.278719 4.180777 3.029292 1.812461 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 0.570049 -0.826089 -0.413569 2 6 0 -0.859980 -1.093515 0.138481 3 6 0 1.423137 0.126517 0.406608 4 6 0 2.591133 0.604230 -0.036294 5 6 0 -1.939861 -0.008789 0.091712 6 6 0 -1.849511 1.287623 -0.152749 7 1 0 1.095022 -1.777130 -0.423568 8 1 0 0.484474 -0.486572 -1.439603 9 1 0 -0.746689 -1.429233 1.166756 10 1 0 -1.264550 -1.930038 -0.422556 11 1 0 1.229781 0.091182 1.476420 12 1 0 3.192418 1.249481 0.575822 13 1 0 2.963373 0.426267 -1.033370 14 1 0 -2.894694 -0.372124 0.437507 15 1 0 -2.729704 1.903323 -0.143592 16 1 0 -0.939228 1.784983 -0.398947 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5245203 1.9631994 1.6304071 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 215.6941000806 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) = -231.676167927 A.U. after 13 cycles Convg = 0.3949D-08 -V/T = 2.0025 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 0.011747635 -0.007771233 -0.003138322 2 6 -0.001736202 -0.001421741 -0.003330098 3 6 -0.029582775 0.023068111 -0.000398536 4 6 0.020631149 -0.010266069 0.009530213 5 6 -0.012380170 -0.010185341 0.009090420 6 6 0.002056018 0.011634591 -0.001100274 7 1 0.003479755 0.001798398 0.000236705 8 1 -0.002729023 -0.000656934 -0.001051678 9 1 0.003973602 -0.000540023 0.001861166 10 1 -0.001014730 0.002409639 0.002025273 11 1 0.007189862 -0.014135481 -0.011580162 12 1 -0.004008560 0.004900243 0.003446788 13 1 0.005987896 -0.004488231 0.000862145 14 1 0.002829875 0.004929884 -0.005142466 15 1 -0.001382595 -0.001254288 0.002799381 16 1 -0.005061737 0.001978476 -0.004110555 ------------------------------------------------------------------- Cartesian Forces: Max 0.029582775 RMS 0.008416014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025005581 RMS 0.006784521 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 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00635 0.00638 0.01762 0.02224 Eigenvalues --- 0.03134 0.03194 0.03201 0.03244 0.03451 Eigenvalues --- 0.03877 0.05291 0.05404 0.09744 0.10564 Eigenvalues --- 0.13144 0.13646 0.14992 0.15859 0.15993 Eigenvalues --- 0.16000 0.16000 0.16198 0.21893 0.22065 Eigenvalues --- 0.22190 0.23083 0.27369 0.31310 0.31781 Eigenvalues --- 0.35365 0.35371 0.35439 0.35444 0.36517 Eigenvalues --- 0.36588 0.36630 0.36798 0.36799 0.36970 Eigenvalues --- 0.62828 0.653361000.000001000.000001000.00000 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=-2.09085323D-02 EMin= 2.36715495D-03 Quartic linear search produced a step of 0.14285. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.980 Iteration 1 RMS(Cart)= 0.20408882 RMS(Int)= 0.01223597 Iteration 2 RMS(Cart)= 0.01771598 RMS(Int)= 0.00248166 Iteration 3 RMS(Cart)= 0.00018376 RMS(Int)= 0.00247775 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00247775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94049 -0.00936 0.00013 -0.03105 -0.03092 2.90957 R2 2.87083 0.00080 0.00168 0.00048 0.00216 2.87300 R3 2.05292 0.00015 0.00031 0.00005 0.00036 2.05328 R4 2.04871 0.00019 -0.00020 0.00069 0.00049 2.04920 R5 2.89379 -0.01463 0.00386 -0.04641 -0.04254 2.85125 R6 2.05528 0.00043 0.00043 0.00065 0.00107 2.05636 R7 2.05121 0.00119 0.00015 0.00288 0.00303 2.05424 R8 2.52728 -0.02468 0.00377 -0.04078 -0.03700 2.49028 R9 2.05549 -0.00772 0.00216 -0.02154 -0.01937 2.03612 R10 2.02878 0.00028 0.00003 0.00067 0.00069 2.02947 R11 2.03915 -0.00339 0.00077 -0.00925 -0.00847 2.03068 R12 2.49888 -0.00928 0.00107 -0.01494 -0.01387 2.48500 R13 2.03818 -0.00029 0.00052 -0.00127 -0.00075 2.03743 R14 2.02995 -0.00020 0.00014 -0.00066 -0.00052 2.02943 R15 2.01466 0.00572 -0.00156 0.01594 0.01438 2.02904 A1 2.01784 -0.00963 0.00533 -0.04546 -0.04020 1.97764 A2 1.87226 -0.00007 -0.00246 -0.00024 -0.00230 1.86996 A3 1.89341 0.00519 0.00024 0.01933 0.01903 1.91244 A4 1.85725 0.00637 -0.00502 0.04454 0.03965 1.89690 A5 1.93789 0.00004 0.00189 -0.01417 -0.01245 1.92543 A6 1.87926 -0.00156 -0.00045 -0.00078 -0.00124 1.87802 A7 2.11240 -0.02501 0.01434 -0.11694 -0.10233 2.01007 A8 1.86789 0.01097 -0.00221 0.04764 0.04376 1.91165 A9 1.86671 0.00603 -0.00296 0.03176 0.02949 1.89620 A10 1.89757 0.00406 -0.00200 0.00054 -0.00162 1.89595 A11 1.84137 0.00958 -0.00655 0.05256 0.04688 1.88825 A12 1.86461 -0.00424 -0.00191 -0.00602 -0.00912 1.85550 A13 2.13603 0.00516 -0.00387 0.04276 0.02747 2.16350 A14 1.99413 0.00123 -0.00358 0.03694 0.02186 2.01599 A15 2.08584 -0.00282 0.02167 0.00016 0.01039 2.09623 A16 2.11181 0.00243 -0.00146 0.01446 0.01293 2.12474 A17 2.15121 -0.00446 0.00232 -0.02561 -0.02336 2.12785 A18 2.01834 0.00209 -0.00108 0.01231 0.01116 2.02951 A19 2.28092 -0.01590 0.01022 -0.07144 -0.06302 2.21790 A20 1.95614 0.00611 -0.00677 0.03260 0.02401 1.98016 A21 2.03759 0.01009 -0.00033 0.04909 0.04698 2.08457 A22 2.09944 0.00193 -0.00262 0.01301 0.01032 2.10977 A23 2.16325 -0.00409 0.00348 -0.02506 -0.02164 2.14161 A24 2.01995 0.00219 -0.00092 0.01271 0.01173 2.03168 D1 1.23509 -0.00336 0.01187 -0.04847 -0.03683 1.19826 D2 -0.94946 0.00043 0.00586 -0.00121 0.00509 -0.94437 D3 -2.94269 -0.00273 0.01065 -0.03180 -0.02162 -2.96431 D4 -2.97981 -0.00125 0.00712 -0.02010 -0.01309 -2.99291 D5 1.11881 0.00254 0.00111 0.02716 0.02883 1.14764 D6 -0.87441 -0.00063 0.00590 -0.00343 0.00212 -0.87229 D7 -0.95434 -0.00047 0.00540 -0.01130 -0.00598 -0.96032 D8 -3.13890 0.00332 -0.00060 0.03596 0.03594 -3.10296 D9 1.15106 0.00016 0.00418 0.00538 0.00923 1.16029 D10 -2.96743 0.00510 0.01638 0.14799 0.16398 -2.80344 D11 0.56246 -0.00405 -0.02028 -0.07226 -0.09305 0.46940 D12 1.23920 0.00646 0.01971 0.14400 0.16397 1.40317 D13 -1.51410 -0.00268 -0.01695 -0.07625 -0.09307 -1.60717 D14 -0.80099 0.00460 0.02217 0.12651 0.14900 -0.65199 D15 2.72890 -0.00455 -0.01449 -0.09373 -0.10804 2.62086 D16 -0.22799 0.00226 0.01017 0.07070 0.07946 -0.14853 D17 3.06091 -0.00149 -0.00769 -0.02296 -0.03130 3.02960 D18 1.94279 0.00126 0.01637 0.04309 0.05968 2.00247 D19 -1.05151 -0.00249 -0.00149 -0.05058 -0.05108 -1.10259 D20 -2.34568 0.00300 0.00965 0.06253 0.07223 -2.27344 D21 0.94322 -0.00075 -0.00821 -0.03113 -0.03853 0.90469 D22 -3.10424 0.00091 0.00189 -0.01207 -0.01070 -3.11494 D23 0.10511 -0.00020 0.00799 -0.03396 -0.02650 0.07861 D24 -0.37051 0.01150 0.03194 0.22772 0.26019 -0.11032 D25 2.83884 0.01039 0.03803 0.20584 0.24439 3.08323 D26 3.14077 0.00117 -0.00146 0.00298 0.00095 -3.14147 D27 0.03624 -0.00002 0.00171 -0.01964 -0.01850 0.01774 D28 -0.15372 0.00465 0.01631 0.09848 0.11536 -0.03836 D29 3.02494 0.00346 0.01948 0.07585 0.09590 3.12085 Item Value Threshold Converged? Maximum Force 0.025006 0.000450 NO RMS Force 0.006785 0.000300 NO Maximum Displacement 0.739130 0.001800 NO RMS Displacement 0.212389 0.001200 NO Predicted change in Energy=-1.298347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645877 0.775813 -0.446007 2 6 0 0.561595 0.713434 0.507264 3 6 0 -1.697219 -0.283224 -0.155306 4 6 0 -2.612328 -0.669278 -1.021408 5 6 0 1.445086 -0.498883 0.345245 6 6 0 1.209628 -1.557822 -0.398027 7 1 0 -1.097676 1.756755 -0.326765 8 1 0 -0.303514 0.694948 -1.471752 9 1 0 0.214145 0.755160 1.537637 10 1 0 1.171188 1.600414 0.354456 11 1 0 -1.738776 -0.628097 0.864631 12 1 0 -3.353929 -1.404199 -0.769843 13 1 0 -2.629617 -0.302162 -2.031192 14 1 0 2.338885 -0.462034 0.947072 15 1 0 1.912035 -2.369113 -0.439881 16 1 0 0.327914 -1.657897 -1.002551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539677 0.000000 3 C 1.520324 2.556279 0.000000 4 C 2.507250 3.784510 1.317799 0.000000 5 C 2.573530 1.508814 3.189222 4.284785 0.000000 6 C 2.981786 2.529447 3.183279 3.973091 1.315008 7 H 1.086549 2.130095 2.133158 2.943185 3.464843 8 H 1.084391 2.159922 2.152269 2.719291 2.790038 9 H 2.162154 1.088177 2.756376 4.070219 2.123591 10 H 2.149985 1.087055 3.469251 4.621633 2.117110 11 H 2.209788 2.686843 1.077467 2.078925 3.228535 12 H 3.491542 4.631058 2.092589 1.073948 5.009347 13 H 2.758634 4.202265 2.094916 1.074587 4.721160 14 H 3.518770 2.175757 4.187761 5.332201 1.078161 15 H 4.053826 3.496122 4.178352 4.868005 2.081399 16 H 2.679730 2.820880 2.590118 3.102055 2.099509 6 7 8 9 10 6 C 0.000000 7 H 4.039202 0.000000 8 H 2.918467 1.751892 0.000000 9 H 3.176109 2.489992 3.054180 0.000000 10 H 3.246870 2.374078 2.515880 1.740776 0.000000 11 H 3.339428 2.741889 3.044521 2.486009 3.700599 12 H 4.581254 3.908788 3.768836 4.766387 5.546930 13 H 4.357030 3.080755 2.591902 4.684170 4.874139 14 H 2.070088 4.284348 3.764517 2.518898 2.443032 15 H 1.073928 5.108223 3.919424 4.068720 4.115455 16 H 1.073724 3.761495 2.480873 3.505473 3.628936 11 12 13 14 15 11 H 0.000000 12 H 2.425398 0.000000 13 H 3.047232 1.824860 0.000000 14 H 4.081874 6.020266 5.794966 0.000000 15 H 4.249860 5.363796 5.237477 2.396411 0.000000 16 H 2.969523 3.697902 3.412201 3.045509 1.825339 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 0.444673 -0.908743 -0.440761 2 6 0 -0.971740 -1.090875 0.134746 3 6 0 1.337223 -0.032683 0.423680 4 6 0 2.429844 0.561464 -0.011939 5 6 0 -1.832774 0.148090 0.124388 6 6 0 -1.456252 1.372742 -0.171760 7 1 0 0.890823 -1.896893 -0.512167 8 1 0 0.379614 -0.504955 -1.445065 9 1 0 -0.904653 -1.459042 1.156549 10 1 0 -1.481771 -1.863319 -0.435241 11 1 0 1.095652 -0.017344 1.473605 12 1 0 3.047778 1.153718 0.636721 13 1 0 2.726445 0.519463 -1.043928 14 1 0 -2.850533 -0.034059 0.430035 15 1 0 -2.157076 2.186097 -0.146863 16 1 0 -0.452130 1.616365 -0.463772 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1115711 2.2951823 1.8286911 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 220.8688092407 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) = -231.687623913 A.U. after 13 cycles Convg = 0.4813D-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 0.000598860 -0.001202351 0.002468739 2 6 0.000153476 0.000135124 -0.003033703 3 6 -0.006888010 0.011055612 0.001315333 4 6 0.004384087 -0.006341693 0.000260434 5 6 0.001077487 -0.000675753 0.006138318 6 6 0.001342964 -0.000266137 -0.004618210 7 1 -0.001601142 -0.000324037 -0.000876741 8 1 -0.000655949 0.000468516 0.000069994 9 1 -0.000576264 0.000408738 -0.000152469 10 1 -0.000108386 0.000006775 0.000162130 11 1 0.002089577 -0.003504102 -0.002220005 12 1 -0.001382762 0.002223094 0.000639184 13 1 0.000301887 -0.000162114 -0.000411629 14 1 0.000502911 -0.001402938 -0.001744250 15 1 -0.000683229 -0.000439929 0.000532415 16 1 0.001444492 0.000021195 0.001470459 ------------------------------------------------------------------- Cartesian Forces: Max 0.011055612 RMS 0.002718691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004187034 RMS 0.001358336 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.15D-02 DEPred=-1.30D-02 R= 8.82D-01 SS= 1.41D+00 RLast= 5.61D-01 DXNew= 8.4853D-01 1.6821D+00 Trust test= 8.82D-01 RLast= 5.61D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00634 0.00638 0.01730 0.02261 Eigenvalues --- 0.03055 0.03195 0.03197 0.03654 0.03819 Eigenvalues --- 0.04079 0.05343 0.05442 0.09412 0.09736 Eigenvalues --- 0.12951 0.13216 0.15153 0.15963 0.16000 Eigenvalues --- 0.16000 0.16016 0.16255 0.21694 0.21990 Eigenvalues --- 0.22059 0.24581 0.27710 0.31306 0.33000 Eigenvalues --- 0.35364 0.35373 0.35437 0.35448 0.36517 Eigenvalues --- 0.36557 0.36637 0.36795 0.36799 0.37279 Eigenvalues --- 0.62811 0.647291000.000001000.000001000.00000 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=-1.71011834D-03 EMin= 2.38587667D-03 Quartic linear search produced a step of 0.08831. Iteration 1 RMS(Cart)= 0.06078705 RMS(Int)= 0.00235188 Iteration 2 RMS(Cart)= 0.00301235 RMS(Int)= 0.00051069 Iteration 3 RMS(Cart)= 0.00001113 RMS(Int)= 0.00051065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90957 0.00179 -0.00273 0.00736 0.00463 2.91419 R2 2.87300 -0.00132 0.00019 -0.00464 -0.00445 2.86855 R3 2.05328 0.00028 0.00003 0.00080 0.00083 2.05412 R4 2.04920 -0.00031 0.00004 -0.00088 -0.00084 2.04836 R5 2.85125 0.00419 -0.00376 0.01409 0.01034 2.86158 R6 2.05636 0.00006 0.00009 0.00012 0.00022 2.05657 R7 2.05424 -0.00008 0.00027 -0.00019 0.00007 2.05431 R8 2.49028 -0.00136 -0.00327 -0.00360 -0.00687 2.48341 R9 2.03612 -0.00106 -0.00171 -0.00391 -0.00562 2.03050 R10 2.02947 -0.00042 0.00006 -0.00117 -0.00111 2.02836 R11 2.03068 0.00033 -0.00075 0.00062 -0.00013 2.03055 R12 2.48500 0.00165 -0.00123 0.00244 0.00122 2.48622 R13 2.03743 -0.00060 -0.00007 -0.00189 -0.00196 2.03547 R14 2.02943 -0.00014 -0.00005 -0.00039 -0.00044 2.02899 R15 2.02904 -0.00202 0.00127 -0.00572 -0.00445 2.02459 A1 1.97764 0.00082 -0.00355 0.00520 0.00166 1.97930 A2 1.86996 0.00173 -0.00020 0.01803 0.01787 1.88783 A3 1.91244 -0.00052 0.00168 -0.00134 0.00030 1.91274 A4 1.89690 -0.00184 0.00350 -0.01504 -0.01158 1.88532 A5 1.92543 0.00011 -0.00110 -0.00078 -0.00190 1.92353 A6 1.87802 -0.00033 -0.00011 -0.00634 -0.00652 1.87150 A7 2.01007 0.00409 -0.00904 0.02149 0.01246 2.02253 A8 1.91165 -0.00223 0.00386 -0.01599 -0.01225 1.89940 A9 1.89620 -0.00054 0.00260 0.00055 0.00315 1.89935 A10 1.89595 -0.00042 -0.00014 0.00126 0.00116 1.89711 A11 1.88825 -0.00161 0.00414 -0.00505 -0.00091 1.88734 A12 1.85550 0.00048 -0.00081 -0.00400 -0.00490 1.85059 A13 2.16350 0.00212 0.00243 0.01318 0.01337 2.17687 A14 2.01599 -0.00014 0.00193 0.00478 0.00447 2.02047 A15 2.09623 -0.00166 0.00092 -0.00958 -0.01092 2.08531 A16 2.12474 0.00025 0.00114 0.00311 0.00357 2.12832 A17 2.12785 -0.00016 -0.00206 -0.00144 -0.00418 2.12367 A18 2.02951 -0.00001 0.00099 0.00124 0.00155 2.03106 A19 2.21790 0.00043 -0.00556 0.00256 -0.00331 2.21459 A20 1.98016 0.00182 0.00212 0.01304 0.01486 1.99501 A21 2.08457 -0.00222 0.00415 -0.01483 -0.01099 2.07358 A22 2.10977 0.00041 0.00091 0.00316 0.00383 2.11359 A23 2.14161 -0.00022 -0.00191 -0.00159 -0.00374 2.13787 A24 2.03168 -0.00017 0.00104 -0.00100 -0.00020 2.03148 D1 1.19826 0.00071 -0.00325 0.04238 0.03906 1.23732 D2 -0.94437 0.00006 0.00045 0.03774 0.03824 -0.90613 D3 -2.96431 0.00100 -0.00191 0.05092 0.04897 -2.91534 D4 -2.99291 0.00008 -0.00116 0.03895 0.03776 -2.95515 D5 1.14764 -0.00057 0.00255 0.03431 0.03693 1.18458 D6 -0.87229 0.00037 0.00019 0.04749 0.04767 -0.82462 D7 -0.96032 0.00037 -0.00053 0.04068 0.04012 -0.92020 D8 -3.10296 -0.00028 0.00317 0.03604 0.03930 -3.06366 D9 1.16029 0.00066 0.00082 0.04923 0.05003 1.21032 D10 -2.80344 0.00233 0.01448 0.10112 0.11577 -2.68767 D11 0.46940 -0.00034 -0.00822 0.02851 0.02002 0.48943 D12 1.40317 0.00090 0.01448 0.08545 0.10020 1.50337 D13 -1.60717 -0.00178 -0.00822 0.01284 0.00445 -1.60272 D14 -0.65199 0.00233 0.01316 0.10255 0.11593 -0.53607 D15 2.62086 -0.00034 -0.00954 0.02994 0.02018 2.64103 D16 -0.14853 0.00143 0.00702 0.07294 0.07993 -0.06860 D17 3.02960 0.00038 -0.00276 0.04776 0.04484 3.07444 D18 2.00247 0.00107 0.00527 0.06819 0.07359 2.07606 D19 -1.10259 0.00002 -0.00451 0.04301 0.03850 -1.06408 D20 -2.27344 0.00058 0.00638 0.06149 0.06795 -2.20549 D21 0.90469 -0.00047 -0.00340 0.03631 0.03286 0.93756 D22 -3.11494 0.00084 -0.00095 0.01441 0.01375 -3.10119 D23 0.07861 -0.00110 -0.00234 -0.05494 -0.05699 0.02162 D24 -0.11032 0.00375 0.02298 0.09130 0.11399 0.00367 D25 3.08323 0.00182 0.02158 0.02195 0.04325 3.12648 D26 -3.14147 0.00021 0.00008 0.00290 0.00307 -3.13840 D27 0.01774 -0.00096 -0.00163 -0.03774 -0.03928 -0.02154 D28 -0.03836 0.00139 0.01019 0.02996 0.04005 0.00169 D29 3.12085 0.00022 0.00847 -0.01067 -0.00230 3.11855 Item Value Threshold Converged? Maximum Force 0.004187 0.000450 NO RMS Force 0.001358 0.000300 NO Maximum Displacement 0.198899 0.001800 NO RMS Displacement 0.061411 0.001200 NO Predicted change in Energy=-1.108128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651543 0.784696 -0.442213 2 6 0 0.556540 0.701709 0.512668 3 6 0 -1.739832 -0.225493 -0.126964 4 6 0 -2.597039 -0.700200 -1.002679 5 6 0 1.439570 -0.518570 0.356990 6 6 0 1.242544 -1.538027 -0.450986 7 1 0 -1.081707 1.779459 -0.358808 8 1 0 -0.314825 0.665282 -1.465590 9 1 0 0.196594 0.743231 1.538872 10 1 0 1.173835 1.585890 0.375038 11 1 0 -1.809383 -0.531701 0.900624 12 1 0 -3.373099 -1.386934 -0.722984 13 1 0 -2.568467 -0.407415 -2.036145 14 1 0 2.310750 -0.519143 0.990430 15 1 0 1.931575 -2.360811 -0.483935 16 1 0 0.386026 -1.608158 -1.090744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542126 0.000000 3 C 1.517971 2.557764 0.000000 4 C 2.510775 3.769176 1.314164 0.000000 5 C 2.590364 1.514284 3.229350 4.263321 0.000000 6 C 2.997113 2.532912 3.274493 3.968466 1.315651 7 H 1.086991 2.145896 2.122901 2.976492 3.485706 8 H 1.083946 2.161969 2.148498 2.699505 2.793065 9 H 2.155401 1.088292 2.731882 4.043187 2.129313 10 H 2.154488 1.087093 3.467358 4.619935 2.121248 11 H 2.208327 2.696183 1.074494 2.066726 3.294147 12 H 3.493089 4.618585 2.090872 1.073360 5.008212 13 H 2.763393 4.182376 2.089187 1.074519 4.669455 14 H 3.539441 2.189974 4.212127 5.300157 1.077126 15 H 4.070437 3.501852 4.262187 4.851295 2.084005 16 H 2.687544 2.817000 2.712915 3.119426 2.095970 6 7 8 9 10 6 C 0.000000 7 H 4.051710 0.000000 8 H 2.882602 1.747702 0.000000 9 H 3.202762 2.511775 3.048675 0.000000 10 H 3.232010 2.379805 2.539988 1.737695 0.000000 11 H 3.486230 2.730777 3.043919 2.461048 3.695947 12 H 4.626119 3.925448 3.757139 4.732473 5.542377 13 H 4.279582 3.131506 2.560295 4.663721 4.877693 14 H 2.063218 4.314253 3.785307 2.522703 2.470313 15 H 1.073696 5.122242 3.894509 4.091086 4.109556 16 H 1.071369 3.763764 2.408367 3.532675 3.601541 11 12 13 14 15 11 H 0.000000 12 H 2.410961 0.000000 13 H 3.035830 1.825180 0.000000 14 H 4.121131 5.999583 5.742769 0.000000 15 H 4.388327 5.398624 5.145433 2.389408 0.000000 16 H 3.153431 3.783544 3.326349 3.036742 1.823026 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 0.454193 -0.894837 -0.475107 2 6 0 -0.955743 -1.093989 0.116983 3 6 0 1.378271 -0.093930 0.424262 4 6 0 2.401261 0.616135 0.004350 5 6 0 -1.832269 0.139833 0.166400 6 6 0 -1.491960 1.364412 -0.173500 7 1 0 0.899302 -1.874755 -0.627384 8 1 0 0.376596 -0.422794 -1.447780 9 1 0 -0.860266 -1.494663 1.124318 10 1 0 -1.474579 -1.854758 -0.460780 11 1 0 1.175111 -0.157027 1.477486 12 1 0 3.048272 1.137044 0.684153 13 1 0 2.644853 0.692267 -1.039421 14 1 0 -2.832356 -0.040806 0.523326 15 1 0 -2.191434 2.175522 -0.098269 16 1 0 -0.508019 1.614220 -0.515974 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0265359 2.2829873 1.8233277 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 220.4549026419 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) = -231.688623753 A.U. after 11 cycles Convg = 0.5904D-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 -0.000393456 -0.001544687 0.000135385 2 6 -0.000293013 0.000390280 0.000030185 3 6 0.002397063 0.001549210 0.001119602 4 6 -0.001991655 -0.000190236 -0.002159388 5 6 -0.000411330 0.000196502 0.001021596 6 6 -0.000732858 -0.000579325 -0.000337922 7 1 0.000886026 0.000370841 0.000740797 8 1 -0.000657872 0.000570133 -0.000472271 9 1 0.000371074 -0.000004696 0.000164414 10 1 0.000015736 -0.000141248 -0.000467744 11 1 0.000286602 -0.000155295 0.001531617 12 1 0.000284915 -0.000072243 0.000015600 13 1 0.000166761 -0.000924126 -0.000871223 14 1 -0.000167114 0.000398607 0.000130111 15 1 0.000144524 0.000250961 -0.000299649 16 1 0.000094596 -0.000114678 -0.000281112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397063 RMS 0.000798645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003442233 RMS 0.000649250 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.00D-03 DEPred=-1.11D-03 R= 9.02D-01 SS= 1.41D+00 RLast= 3.13D-01 DXNew= 1.4270D+00 9.3964D-01 Trust test= 9.02D-01 RLast= 3.13D-01 DXMaxT set to 9.40D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00528 0.00652 0.01711 0.02290 Eigenvalues --- 0.03089 0.03196 0.03408 0.03567 0.03751 Eigenvalues --- 0.04049 0.05360 0.05393 0.09543 0.09852 Eigenvalues --- 0.13083 0.13550 0.15154 0.15986 0.16000 Eigenvalues --- 0.16000 0.16133 0.16372 0.21681 0.21974 Eigenvalues --- 0.22050 0.24931 0.27999 0.31262 0.33775 Eigenvalues --- 0.35364 0.35388 0.35436 0.35451 0.36512 Eigenvalues --- 0.36614 0.36793 0.36799 0.36975 0.37245 Eigenvalues --- 0.62909 0.654521000.000001000.000001000.00000 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=-4.55101647D-04 EMin= 2.57615302D-03 Quartic linear search produced a step of 0.03723. Iteration 1 RMS(Cart)= 0.05615927 RMS(Int)= 0.00093903 Iteration 2 RMS(Cart)= 0.00148881 RMS(Int)= 0.00003943 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00003941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91419 -0.00081 0.00017 -0.00147 -0.00130 2.91290 R2 2.86855 -0.00103 -0.00017 -0.00404 -0.00421 2.86434 R3 2.05412 0.00005 0.00003 0.00036 0.00039 2.05451 R4 2.04836 0.00018 -0.00003 0.00030 0.00027 2.04863 R5 2.86158 -0.00077 0.00038 0.00115 0.00154 2.86312 R6 2.05657 0.00003 0.00001 0.00020 0.00021 2.05678 R7 2.05431 -0.00005 0.00000 -0.00014 -0.00014 2.05417 R8 2.48341 0.00344 -0.00026 0.00543 0.00518 2.48859 R9 2.03050 0.00149 -0.00021 0.00370 0.00349 2.03399 R10 2.02836 -0.00016 -0.00004 -0.00067 -0.00071 2.02764 R11 2.03055 0.00059 0.00000 0.00190 0.00189 2.03244 R12 2.48622 0.00098 0.00005 0.00227 0.00232 2.48854 R13 2.03547 -0.00006 -0.00007 -0.00047 -0.00055 2.03493 R14 2.02899 -0.00009 -0.00002 -0.00031 -0.00032 2.02867 R15 2.02459 0.00010 -0.00017 -0.00120 -0.00137 2.02323 A1 1.97930 -0.00069 0.00006 -0.00090 -0.00084 1.97846 A2 1.88783 -0.00066 0.00067 -0.00316 -0.00249 1.88534 A3 1.91274 0.00070 0.00001 0.00385 0.00386 1.91660 A4 1.88532 0.00101 -0.00043 0.00417 0.00374 1.88907 A5 1.92353 -0.00018 -0.00007 -0.00142 -0.00149 1.92204 A6 1.87150 -0.00016 -0.00024 -0.00273 -0.00297 1.86853 A7 2.02253 -0.00095 0.00046 0.00221 0.00267 2.02520 A8 1.89940 0.00062 -0.00046 0.00033 -0.00013 1.89927 A9 1.89935 0.00007 0.00012 -0.00093 -0.00081 1.89854 A10 1.89711 -0.00004 0.00004 -0.00181 -0.00177 1.89534 A11 1.88734 0.00041 -0.00003 -0.00105 -0.00109 1.88626 A12 1.85059 -0.00005 -0.00018 0.00121 0.00103 1.85162 A13 2.17687 -0.00012 0.00050 0.00065 0.00098 2.17785 A14 2.02047 -0.00044 0.00017 -0.00383 -0.00383 2.01663 A15 2.08531 0.00057 -0.00041 0.00394 0.00337 2.08868 A16 2.12832 -0.00053 0.00013 -0.00309 -0.00301 2.12530 A17 2.12367 0.00086 -0.00016 0.00545 0.00523 2.12891 A18 2.03106 -0.00032 0.00006 -0.00207 -0.00208 2.02898 A19 2.21459 -0.00029 -0.00012 0.00111 0.00094 2.21553 A20 1.99501 -0.00031 0.00055 -0.00113 -0.00062 1.99439 A21 2.07358 0.00060 -0.00041 0.00004 -0.00041 2.07317 A22 2.11359 -0.00013 0.00014 -0.00066 -0.00053 2.11306 A23 2.13787 0.00030 -0.00014 0.00228 0.00212 2.13999 A24 2.03148 -0.00016 -0.00001 -0.00145 -0.00147 2.03001 D1 1.23732 -0.00041 0.00145 -0.05384 -0.05239 1.18493 D2 -0.90613 -0.00017 0.00142 -0.05329 -0.05186 -0.95800 D3 -2.91534 -0.00048 0.00182 -0.05440 -0.05257 -2.96791 D4 -2.95515 -0.00002 0.00141 -0.05132 -0.04992 -3.00507 D5 1.18458 0.00022 0.00137 -0.05077 -0.04940 1.13518 D6 -0.82462 -0.00009 0.00177 -0.05188 -0.05011 -0.87473 D7 -0.92020 -0.00021 0.00149 -0.05426 -0.05276 -0.97297 D8 -3.06366 0.00004 0.00146 -0.05370 -0.05224 -3.11590 D9 1.21032 -0.00028 0.00186 -0.05481 -0.05295 1.15737 D10 -2.68767 0.00035 0.00431 0.09260 0.09689 -2.59078 D11 0.48943 0.00004 0.00075 0.06742 0.06818 0.55760 D12 1.50337 0.00092 0.00373 0.09426 0.09797 1.60134 D13 -1.60272 0.00060 0.00017 0.06908 0.06926 -1.53345 D14 -0.53607 0.00063 0.00432 0.09590 0.10020 -0.43586 D15 2.64103 0.00031 0.00075 0.07072 0.07149 2.71252 D16 -0.06860 0.00010 0.00298 0.03389 0.03687 -0.03173 D17 3.07444 -0.00011 0.00167 0.01849 0.02015 3.09460 D18 2.07606 0.00021 0.00274 0.03446 0.03720 2.11326 D19 -1.06408 0.00000 0.00143 0.01906 0.02049 -1.04360 D20 -2.20549 0.00034 0.00253 0.03439 0.03693 -2.16856 D21 0.93756 0.00013 0.00122 0.01899 0.02021 0.95777 D22 -3.10119 -0.00035 0.00051 -0.00803 -0.00754 -3.10873 D23 0.02162 0.00069 -0.00212 0.01128 0.00914 0.03076 D24 0.00367 -0.00005 0.00424 0.01788 0.02214 0.02581 D25 3.12648 0.00100 0.00161 0.03718 0.03882 -3.11789 D26 -3.13840 -0.00046 0.00011 -0.01582 -0.01570 3.12909 D27 -0.02154 0.00006 -0.00146 -0.00716 -0.00862 -0.03016 D28 0.00169 -0.00025 0.00149 0.00020 0.00168 0.00337 D29 3.11855 0.00028 -0.00009 0.00885 0.00876 3.12731 Item Value Threshold Converged? Maximum Force 0.003442 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.181827 0.001800 NO RMS Displacement 0.056064 0.001200 NO Predicted change in Energy=-2.447455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.661356 0.817627 -0.421245 2 6 0 0.563227 0.713613 0.509137 3 6 0 -1.737391 -0.205007 -0.114900 4 6 0 -2.542998 -0.738790 -1.009500 5 6 0 1.411855 -0.531980 0.354697 6 6 0 1.194148 -1.541683 -0.462168 7 1 0 -1.090785 1.809330 -0.302436 8 1 0 -0.346192 0.729268 -1.454741 9 1 0 0.225960 0.777936 1.541964 10 1 0 1.201049 1.578603 0.346073 11 1 0 -1.826736 -0.489082 0.919424 12 1 0 -3.308974 -1.437924 -0.734206 13 1 0 -2.472248 -0.498009 -2.055330 14 1 0 2.284288 -0.554199 0.985526 15 1 0 1.867402 -2.376888 -0.502372 16 1 0 0.340291 -1.589000 -1.106351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541439 0.000000 3 C 1.515744 2.554629 0.000000 4 C 2.511783 3.750249 1.316904 0.000000 5 C 2.592631 1.515099 3.200810 4.188636 0.000000 6 C 3.001819 2.535322 3.240559 3.861408 1.316876 7 H 1.087198 2.143596 2.123869 3.016915 3.489523 8 H 1.084089 2.164279 2.145572 2.679439 2.820558 9 H 2.154785 1.088402 2.750659 4.059256 2.128810 10 H 2.153233 1.087020 3.468168 4.607144 2.121103 11 H 2.205220 2.706795 1.076340 2.072711 3.287740 12 H 3.492182 4.600973 2.091291 1.072983 4.928760 13 H 2.771365 4.154351 2.095503 1.075520 4.571175 14 H 3.540866 2.190055 4.184109 5.226556 1.076837 15 H 4.075061 3.503601 4.226314 4.732037 2.084652 16 H 2.695278 2.821619 2.686107 3.007589 2.097666 6 7 8 9 10 6 C 0.000000 7 H 4.059030 0.000000 8 H 2.918059 1.746069 0.000000 9 H 3.214742 2.489861 3.051224 0.000000 10 H 3.223272 2.392969 2.521558 1.738396 0.000000 11 H 3.484610 2.705044 3.051729 2.491276 3.711002 12 H 4.512525 3.956190 3.740851 4.752552 5.532336 13 H 4.131572 3.210123 2.527258 4.674280 4.855117 14 H 2.063818 4.316970 3.810724 2.514143 2.476116 15 H 1.073524 5.129840 3.931312 4.102018 4.099975 16 H 1.070647 3.773977 2.442745 3.553735 3.589450 11 12 13 14 15 11 H 0.000000 12 H 2.414916 0.000000 13 H 3.043998 1.824532 0.000000 14 H 4.112071 5.918025 5.645759 0.000000 15 H 4.385427 5.265953 4.977391 2.389525 0.000000 16 H 3.163793 3.671300 3.162467 3.037415 1.821435 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 0.449515 -0.936385 -0.465018 2 6 0 -0.973904 -1.092767 0.105470 3 6 0 1.369827 -0.129175 0.428804 4 6 0 2.352913 0.635120 0.000282 5 6 0 -1.806445 0.171365 0.171589 6 6 0 -1.430907 1.385311 -0.174058 7 1 0 0.875422 -1.929649 -0.583459 8 1 0 0.402850 -0.490590 -1.452103 9 1 0 -0.906698 -1.516790 1.105623 10 1 0 -1.513431 -1.820900 -0.494818 11 1 0 1.182651 -0.214140 1.485333 12 1 0 2.994742 1.163374 0.678734 13 1 0 2.559188 0.763784 -1.047400 14 1 0 -2.810292 0.021919 0.531496 15 1 0 -2.105924 2.216635 -0.098516 16 1 0 -0.444501 1.605539 -0.527310 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8490998 2.3590522 1.8530764 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 220.8719368413 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) = -231.688874706 A.U. after 11 cycles Convg = 0.2511D-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 -0.000373358 -0.001285347 -0.000857000 2 6 -0.000070814 -0.000659405 0.000877040 3 6 0.001341678 -0.001078052 -0.000706911 4 6 0.000165296 0.000493992 0.000103016 5 6 -0.000337378 -0.000071755 -0.001374395 6 6 0.000150885 0.000768519 0.000403259 7 1 0.000587316 0.000255680 0.000813729 8 1 -0.000254594 0.000205925 -0.000342537 9 1 0.000219701 0.000051110 0.000033323 10 1 0.000003719 0.000029807 -0.000280832 11 1 -0.001219575 0.001148772 0.000342422 12 1 0.000083631 -0.000400288 0.000064860 13 1 -0.000155763 0.000296565 0.000384260 14 1 -0.000222657 0.000224279 0.000561093 15 1 0.000207669 0.000006530 0.000093508 16 1 -0.000125756 0.000013668 -0.000114833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374395 RMS 0.000569047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000940574 RMS 0.000348854 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.51D-04 DEPred=-2.45D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 2.75D-01 DXNew= 1.5803D+00 8.2502D-01 Trust test= 1.03D+00 RLast= 2.75D-01 DXMaxT set to 9.40D-01 Eigenvalues --- 0.00221 0.00372 0.00677 0.01710 0.02475 Eigenvalues --- 0.03195 0.03210 0.03467 0.03725 0.03825 Eigenvalues --- 0.04873 0.05387 0.05400 0.09612 0.09876 Eigenvalues --- 0.13068 0.13498 0.15154 0.15999 0.16000 Eigenvalues --- 0.16021 0.16197 0.16551 0.21762 0.22011 Eigenvalues --- 0.22079 0.25222 0.28240 0.31096 0.33775 Eigenvalues --- 0.35366 0.35387 0.35435 0.35453 0.36523 Eigenvalues --- 0.36622 0.36797 0.36800 0.37003 0.37327 Eigenvalues --- 0.63010 0.669291000.000001000.000001000.00000 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: 6 5 RFO step: Lambda=-3.62008082D-05. DIIS coeffs: 1.08260 -0.08260 Iteration 1 RMS(Cart)= 0.08791250 RMS(Int)= 0.00433592 Iteration 2 RMS(Cart)= 0.00590944 RMS(Int)= 0.00001643 Iteration 3 RMS(Cart)= 0.00001634 RMS(Int)= 0.00001362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001362 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91290 -0.00004 -0.00011 -0.00147 -0.00158 2.91132 R2 2.86434 -0.00043 -0.00035 -0.00544 -0.00579 2.85855 R3 2.05451 0.00009 0.00003 0.00060 0.00064 2.05514 R4 2.04863 0.00024 0.00002 0.00090 0.00092 2.04955 R5 2.86312 -0.00091 0.00013 -0.00269 -0.00256 2.86056 R6 2.05678 -0.00003 0.00002 0.00002 0.00003 2.05682 R7 2.05417 0.00007 -0.00001 0.00014 0.00013 2.05430 R8 2.48859 -0.00059 0.00043 0.00085 0.00128 2.48986 R9 2.03399 0.00013 0.00029 0.00171 0.00200 2.03599 R10 2.02764 0.00022 -0.00006 -0.00001 -0.00007 2.02757 R11 2.03244 -0.00032 0.00016 0.00019 0.00035 2.03278 R12 2.48854 -0.00088 0.00019 -0.00010 0.00010 2.48863 R13 2.03493 0.00014 -0.00005 -0.00030 -0.00035 2.03458 R14 2.02867 0.00012 -0.00003 0.00002 0.00000 2.02866 R15 2.02323 0.00017 -0.00011 -0.00036 -0.00048 2.02275 A1 1.97846 0.00043 -0.00007 -0.00039 -0.00049 1.97797 A2 1.88534 -0.00086 -0.00021 -0.01095 -0.01115 1.87420 A3 1.91660 0.00016 0.00032 0.00829 0.00860 1.92520 A4 1.88907 0.00007 0.00031 0.00099 0.00127 1.89034 A5 1.92204 -0.00001 -0.00012 0.00327 0.00311 1.92516 A6 1.86853 0.00018 -0.00025 -0.00174 -0.00196 1.86657 A7 2.02520 0.00042 0.00022 0.00006 0.00028 2.02548 A8 1.89927 -0.00005 -0.00001 0.00268 0.00266 1.90193 A9 1.89854 -0.00017 -0.00007 -0.00215 -0.00222 1.89632 A10 1.89534 0.00003 -0.00015 0.00230 0.00215 1.89750 A11 1.88626 -0.00034 -0.00009 -0.00357 -0.00367 1.88259 A12 1.85162 0.00008 0.00008 0.00071 0.00080 1.85242 A13 2.17785 0.00005 0.00008 0.00360 0.00367 2.18152 A14 2.01663 0.00010 -0.00032 -0.00048 -0.00081 2.01583 A15 2.08868 -0.00015 0.00028 -0.00310 -0.00284 2.08584 A16 2.12530 0.00002 -0.00025 -0.00138 -0.00164 2.12366 A17 2.12891 -0.00015 0.00043 0.00158 0.00201 2.13091 A18 2.02898 0.00013 -0.00017 -0.00019 -0.00037 2.02860 A19 2.21553 0.00050 0.00008 -0.00077 -0.00074 2.21479 A20 1.99439 -0.00072 -0.00005 -0.00138 -0.00148 1.99292 A21 2.07317 0.00023 -0.00003 0.00195 0.00186 2.07503 A22 2.11306 -0.00025 -0.00004 -0.00095 -0.00099 2.11207 A23 2.13999 0.00011 0.00018 0.00078 0.00096 2.14095 A24 2.03001 0.00013 -0.00012 0.00020 0.00008 2.03008 D1 1.18493 0.00058 -0.00433 0.05378 0.04945 1.23438 D2 -0.95800 0.00028 -0.00428 0.04853 0.04425 -0.91375 D3 -2.96791 0.00030 -0.00434 0.04741 0.04307 -2.92484 D4 -3.00507 0.00035 -0.00412 0.04727 0.04316 -2.96191 D5 1.13518 0.00005 -0.00408 0.04203 0.03796 1.17314 D6 -0.87473 0.00007 -0.00414 0.04091 0.03678 -0.83795 D7 -0.97297 0.00017 -0.00436 0.04351 0.03914 -0.93383 D8 -3.11590 -0.00013 -0.00432 0.03827 0.03394 -3.08196 D9 1.15737 -0.00011 -0.00437 0.03715 0.03276 1.19013 D10 -2.59078 -0.00044 0.00800 0.11602 0.12402 -2.46676 D11 0.55760 0.00018 0.00563 0.11245 0.11808 0.67568 D12 1.60134 0.00032 0.00809 0.12935 0.13744 1.73879 D13 -1.53345 0.00094 0.00572 0.12578 0.13150 -1.40195 D14 -0.43586 0.00007 0.00828 0.12906 0.13734 -0.29853 D15 2.71252 0.00069 0.00591 0.12549 0.13139 2.84392 D16 -0.03173 0.00003 0.00305 0.06793 0.07097 0.03924 D17 3.09460 0.00008 0.00166 0.05168 0.05336 -3.13523 D18 2.11326 0.00029 0.00307 0.07336 0.07643 2.18969 D19 -1.04360 0.00035 0.00169 0.05712 0.05882 -0.98478 D20 -2.16856 0.00022 0.00305 0.07352 0.07656 -2.09200 D21 0.95777 0.00027 0.00167 0.05727 0.05895 1.01672 D22 -3.10873 0.00002 -0.00062 0.00153 0.00091 -3.10782 D23 0.03076 0.00000 0.00075 0.00539 0.00615 0.03690 D24 0.02581 -0.00062 0.00183 0.00525 0.00708 0.03289 D25 -3.11789 -0.00064 0.00321 0.00911 0.01232 -3.10557 D26 3.12909 -0.00001 -0.00130 -0.01222 -0.01352 3.11557 D27 -0.03016 0.00004 -0.00071 -0.01002 -0.01074 -0.04090 D28 0.00337 -0.00006 0.00014 0.00471 0.00486 0.00823 D29 3.12731 -0.00001 0.00072 0.00691 0.00764 3.13495 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.331545 0.001800 NO RMS Displacement 0.088873 0.001200 NO Predicted change in Energy=-1.969984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662894 0.822327 -0.416577 2 6 0 0.553729 0.694787 0.519918 3 6 0 -1.776048 -0.147799 -0.088035 4 6 0 -2.516312 -0.777766 -0.977509 5 6 0 1.391726 -0.554968 0.354702 6 6 0 1.212690 -1.516057 -0.527654 7 1 0 -1.049025 1.833585 -0.311737 8 1 0 -0.355874 0.706754 -1.450349 9 1 0 0.213417 0.753221 1.552115 10 1 0 1.202112 1.553753 0.366488 11 1 0 -1.951904 -0.313636 0.961899 12 1 0 -3.313902 -1.432851 -0.684374 13 1 0 -2.355488 -0.668275 -2.035471 14 1 0 2.229881 -0.616206 1.027701 15 1 0 1.882241 -2.353768 -0.576568 16 1 0 0.397192 -1.519284 -1.220976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540604 0.000000 3 C 1.512679 2.550965 0.000000 4 C 2.511992 3.719658 1.317579 0.000000 5 C 2.590998 1.513744 3.224375 4.134874 0.000000 6 C 2.999699 2.533667 3.316315 3.827910 1.316927 7 H 1.087534 2.134791 2.122377 3.068442 3.479452 8 H 1.084575 2.170132 2.145473 2.663620 2.811451 9 H 2.156026 1.088420 2.731282 4.024220 2.129218 10 H 2.150912 1.087089 3.459957 4.590097 2.117261 11 H 2.202761 2.736871 1.077400 2.072506 3.406874 12 H 3.490757 4.575558 2.090926 1.072946 4.898294 13 H 2.776254 4.105057 2.097416 1.075703 4.446051 14 H 3.538850 2.187700 4.184703 5.154931 1.076653 15 H 4.073191 3.501559 4.299772 4.689542 2.084119 16 H 2.693322 2.820873 2.808469 3.016228 2.098038 6 7 8 9 10 6 C 0.000000 7 H 4.047477 0.000000 8 H 2.872743 1.745463 0.000000 9 H 3.236295 2.496977 3.056313 0.000000 10 H 3.197395 2.367681 2.538824 1.738988 0.000000 11 H 3.698545 2.654788 3.067157 2.484986 3.713418 12 H 4.530068 3.992258 3.730222 4.714104 5.515296 13 H 3.965368 3.307175 2.496303 4.635807 4.833563 14 H 2.064834 4.306598 3.817995 2.493284 2.490428 15 H 1.073523 5.118240 3.890945 4.119423 4.076843 16 H 1.070394 3.762976 2.361137 3.589999 3.551266 11 12 13 14 15 11 H 0.000000 12 H 2.412031 0.000000 13 H 3.045140 1.824445 0.000000 14 H 4.193233 5.859320 5.514648 0.000000 15 H 4.607569 5.278221 4.788281 2.390325 0.000000 16 H 3.425899 3.750684 2.994139 3.038231 1.821262 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 -0.451497 -0.914965 0.509962 2 6 0 0.955155 -1.094716 -0.092101 3 6 0 -1.409709 -0.193127 -0.411438 4 6 0 -2.306980 0.691327 -0.025871 5 6 0 1.789299 0.162017 -0.219570 6 6 0 1.454336 1.375833 0.166106 7 1 0 -0.849708 -1.907535 0.707352 8 1 0 -0.389861 -0.403511 1.464383 9 1 0 0.863521 -1.554266 -1.074484 10 1 0 1.508279 -1.801284 0.521557 11 1 0 -1.326895 -0.444403 -1.455848 12 1 0 -2.981930 1.149715 -0.722675 13 1 0 -2.403607 0.997050 1.000936 14 1 0 2.763624 0.003047 -0.649222 15 1 0 2.132657 2.199833 0.050540 16 1 0 0.500302 1.603138 0.594936 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7516539 2.3762772 1.8640904 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 220.8577790525 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) = -231.689042070 A.U. after 13 cycles Convg = 0.4858D-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 -0.000990652 0.000652748 -0.000622678 2 6 0.000737927 -0.001057645 0.000679171 3 6 0.001044179 -0.003026293 -0.001104834 4 6 0.000751787 0.000808632 0.000750166 5 6 0.000147258 -0.000157082 -0.002124968 6 6 0.000598155 0.000829124 0.001348793 7 1 -0.000418379 0.000001104 0.000201514 8 1 0.000011774 0.000173633 0.000378123 9 1 0.000059122 0.000077384 -0.000356261 10 1 0.000179145 0.000214647 0.000026536 11 1 -0.001141765 0.001784236 -0.000438047 12 1 0.000179721 -0.000626724 0.000019431 13 1 -0.000476370 0.000928693 0.000570987 14 1 -0.000208946 -0.000278891 0.000668216 15 1 -0.000007551 -0.000114088 -0.000003864 16 1 -0.000465403 -0.000209477 0.000007713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003026293 RMS 0.000823646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001691722 RMS 0.000447223 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.67D-04 DEPred=-1.97D-04 R= 8.50D-01 SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.5803D+00 1.1375D+00 Trust test= 8.50D-01 RLast= 3.79D-01 DXMaxT set to 1.14D+00 Eigenvalues --- 0.00158 0.00405 0.00721 0.01758 0.02477 Eigenvalues --- 0.03199 0.03225 0.03433 0.03746 0.04431 Eigenvalues --- 0.05084 0.05401 0.05540 0.09620 0.09875 Eigenvalues --- 0.13175 0.13481 0.15160 0.15998 0.16000 Eigenvalues --- 0.16023 0.16262 0.16602 0.21765 0.22046 Eigenvalues --- 0.22087 0.25222 0.28712 0.31019 0.34080 Eigenvalues --- 0.35367 0.35426 0.35451 0.35568 0.36528 Eigenvalues --- 0.36612 0.36795 0.36801 0.37272 0.37420 Eigenvalues --- 0.62938 0.693461000.000001000.000001000.00000 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: 7 6 5 RFO step: Lambda=-3.44353251D-05. DIIS coeffs: 0.87442 0.25860 -0.13301 Iteration 1 RMS(Cart)= 0.02655669 RMS(Int)= 0.00022739 Iteration 2 RMS(Cart)= 0.00038224 RMS(Int)= 0.00000976 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000976 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91132 0.00103 0.00003 0.00296 0.00298 2.91430 R2 2.85855 -0.00022 0.00017 -0.00208 -0.00191 2.85664 R3 2.05514 0.00017 -0.00003 0.00058 0.00055 2.05569 R4 2.04955 -0.00038 -0.00008 -0.00058 -0.00066 2.04889 R5 2.86056 -0.00001 0.00053 0.00003 0.00056 2.86112 R6 2.05682 -0.00035 0.00002 -0.00076 -0.00074 2.05608 R7 2.05430 0.00027 -0.00003 0.00060 0.00057 2.05487 R8 2.48986 -0.00169 0.00053 -0.00070 -0.00017 2.48969 R9 2.03599 -0.00052 0.00021 0.00008 0.00029 2.03628 R10 2.02757 0.00025 -0.00009 0.00055 0.00046 2.02804 R11 2.03278 -0.00054 0.00021 -0.00086 -0.00065 2.03213 R12 2.48863 -0.00129 0.00030 -0.00131 -0.00101 2.48762 R13 2.03458 0.00027 -0.00003 0.00059 0.00056 2.03514 R14 2.02866 0.00008 -0.00004 0.00022 0.00018 2.02884 R15 2.02275 0.00035 -0.00012 0.00030 0.00018 2.02293 A1 1.97797 -0.00010 -0.00005 0.00037 0.00033 1.97829 A2 1.87420 0.00034 0.00107 -0.00105 0.00002 1.87422 A3 1.92520 -0.00020 -0.00057 0.00054 -0.00002 1.92518 A4 1.89034 -0.00018 0.00034 -0.00163 -0.00129 1.88905 A5 1.92516 0.00012 -0.00059 0.00123 0.00064 1.92580 A6 1.86657 0.00004 -0.00015 0.00042 0.00027 1.86684 A7 2.02548 0.00066 0.00032 0.00529 0.00561 2.03109 A8 1.90193 -0.00020 -0.00035 -0.00119 -0.00154 1.90039 A9 1.89632 -0.00020 0.00017 -0.00143 -0.00126 1.89505 A10 1.89750 -0.00028 -0.00051 -0.00101 -0.00152 1.89598 A11 1.88259 -0.00008 0.00032 -0.00136 -0.00105 1.88154 A12 1.85242 0.00005 0.00004 -0.00078 -0.00074 1.85167 A13 2.18152 0.00003 -0.00033 0.00027 -0.00009 2.18142 A14 2.01583 -0.00021 -0.00041 -0.00196 -0.00241 2.01342 A15 2.08584 0.00018 0.00080 0.00167 0.00244 2.08828 A16 2.12366 0.00030 -0.00020 0.00065 0.00044 2.12411 A17 2.13091 -0.00048 0.00044 -0.00114 -0.00070 2.13021 A18 2.02860 0.00018 -0.00023 0.00050 0.00026 2.02887 A19 2.21479 0.00062 0.00022 0.00371 0.00391 2.21869 A20 1.99292 -0.00039 0.00010 -0.00294 -0.00286 1.99005 A21 2.07503 -0.00021 -0.00029 -0.00053 -0.00084 2.07419 A22 2.11207 0.00005 0.00005 -0.00052 -0.00047 2.11159 A23 2.14095 0.00000 0.00016 0.00087 0.00102 2.14197 A24 2.03008 -0.00005 -0.00020 -0.00043 -0.00065 2.02943 D1 1.23438 -0.00022 -0.01318 -0.01370 -0.02688 1.20751 D2 -0.91375 -0.00017 -0.01246 -0.01524 -0.02770 -0.94145 D3 -2.92484 -0.00002 -0.01240 -0.01291 -0.02532 -2.95016 D4 -2.96191 -0.00027 -0.01206 -0.01621 -0.02827 -2.99018 D5 1.17314 -0.00022 -0.01134 -0.01775 -0.02909 1.14405 D6 -0.83795 -0.00007 -0.01128 -0.01542 -0.02671 -0.86466 D7 -0.93383 -0.00014 -0.01193 -0.01601 -0.02795 -0.96177 D8 -3.08196 -0.00009 -0.01121 -0.01756 -0.02877 -3.11073 D9 1.19013 0.00006 -0.01116 -0.01523 -0.02639 1.16375 D10 -2.46676 -0.00010 -0.00269 0.04957 0.04688 -2.41988 D11 0.67568 0.00069 -0.00576 0.06376 0.05799 0.73368 D12 1.73879 -0.00034 -0.00423 0.05175 0.04753 1.78632 D13 -1.40195 0.00044 -0.00730 0.06594 0.05864 -1.34331 D14 -0.29853 -0.00035 -0.00392 0.05151 0.04759 -0.25093 D15 2.84392 0.00044 -0.00699 0.06570 0.05870 2.90262 D16 0.03924 -0.00028 -0.00401 0.00947 0.00546 0.04470 D17 -3.13523 0.00021 -0.00402 0.01803 0.01401 -3.12122 D18 2.18969 -0.00029 -0.00465 0.01091 0.00625 2.19594 D19 -0.98478 0.00020 -0.00466 0.01947 0.01480 -0.96998 D20 -2.09200 -0.00042 -0.00470 0.00877 0.00407 -2.08793 D21 1.01672 0.00008 -0.00471 0.01733 0.01261 1.02933 D22 -3.10782 -0.00011 -0.00112 -0.00011 -0.00122 -3.10905 D23 0.03690 -0.00046 0.00044 -0.00539 -0.00494 0.03197 D24 0.03289 -0.00092 0.00206 -0.01483 -0.01278 0.02011 D25 -3.10557 -0.00128 0.00362 -0.02010 -0.01649 -3.12206 D26 3.11557 0.00031 -0.00039 0.00657 0.00618 3.12175 D27 -0.04090 -0.00006 0.00020 -0.00057 -0.00037 -0.04127 D28 0.00823 -0.00021 -0.00039 -0.00231 -0.00270 0.00553 D29 3.13495 -0.00057 0.00021 -0.00946 -0.00925 3.12569 Item Value Threshold Converged? Maximum Force 0.001692 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.083792 0.001800 NO RMS Displacement 0.026530 0.001200 NO Predicted change in Energy=-7.942686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670495 0.838560 -0.407028 2 6 0 0.558148 0.698128 0.514406 3 6 0 -1.775250 -0.142076 -0.086082 4 6 0 -2.488786 -0.795415 -0.980389 5 6 0 1.384619 -0.559262 0.346393 6 6 0 1.196155 -1.522543 -0.530793 7 1 0 -1.060849 1.845582 -0.277047 8 1 0 -0.374260 0.745785 -1.445867 9 1 0 0.230931 0.763224 1.550022 10 1 0 1.212977 1.550727 0.351038 11 1 0 -1.974661 -0.285498 0.963100 12 1 0 -3.282150 -1.458787 -0.693596 13 1 0 -2.311147 -0.694994 -2.036207 14 1 0 2.220978 -0.627620 1.021414 15 1 0 1.857546 -2.367094 -0.574917 16 1 0 0.377784 -1.524900 -1.220874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542182 0.000000 3 C 1.511667 2.551720 0.000000 4 C 2.510936 3.707950 1.317487 0.000000 5 C 2.597122 1.514039 3.216497 4.101145 0.000000 6 C 3.012392 2.535917 3.306464 3.782808 1.316391 7 H 1.087826 2.136399 2.120759 3.083595 3.486010 8 H 1.084227 2.171250 2.144781 2.657666 2.830017 9 H 2.155989 1.088029 2.742475 4.028548 2.128072 10 H 2.151584 1.087390 3.462103 4.580408 2.116964 11 H 2.200365 2.753900 1.077552 2.074003 3.426374 12 H 3.490081 4.567213 2.091303 1.073190 4.865126 13 H 2.774482 4.084026 2.096638 1.075356 4.399306 14 H 3.542703 2.186245 4.175181 5.120278 1.076950 15 H 4.086000 3.502948 4.287992 4.639524 2.083442 16 H 2.710568 2.825877 2.799198 2.967694 2.098214 6 7 8 9 10 6 C 0.000000 7 H 4.062354 0.000000 8 H 2.906695 1.745594 0.000000 9 H 3.238237 2.485633 3.056454 0.000000 10 H 3.197327 2.377334 2.529056 1.738429 0.000000 11 H 3.716997 2.629547 3.070497 2.511759 3.729260 12 H 4.481716 4.003316 3.725839 4.723652 5.509501 13 H 3.905416 3.333529 2.485132 4.631371 4.812656 14 H 2.064098 4.309654 3.835228 2.484786 2.492120 15 H 1.073616 5.133459 3.928044 4.118268 4.077031 16 H 1.070489 3.784260 2.402541 3.596518 3.553581 11 12 13 14 15 11 H 0.000000 12 H 2.414700 0.000000 13 H 3.045776 1.824508 0.000000 14 H 4.209968 5.823789 5.467517 0.000000 15 H 4.624321 5.220688 4.723271 2.388750 0.000000 16 H 3.440909 3.698312 2.929823 3.038146 1.821057 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 -0.456330 -0.936919 0.501664 2 6 0 0.959239 -1.094814 -0.089571 3 6 0 -1.408500 -0.199847 -0.412248 4 6 0 -2.280832 0.706911 -0.021611 5 6 0 1.780502 0.170874 -0.215567 6 6 0 1.436371 1.382580 0.166832 7 1 0 -0.851454 -1.936314 0.670343 8 1 0 -0.407945 -0.448569 1.468473 9 1 0 0.881293 -1.557756 -1.071109 10 1 0 1.517381 -1.793072 0.529564 11 1 0 -1.349523 -0.468825 -1.454021 12 1 0 -2.953306 1.177316 -0.713158 13 1 0 -2.360519 1.017192 1.004921 14 1 0 2.754049 0.020285 -0.650712 15 1 0 2.107298 2.211903 0.045458 16 1 0 0.480030 1.605131 0.593246 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6746355 2.4093902 1.8737242 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 220.9679068766 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) = -231.689123117 A.U. after 10 cycles Convg = 0.8016D-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 -0.000266085 0.000360694 -0.000551874 2 6 0.000500100 -0.000628315 0.000396210 3 6 0.000387470 -0.002098037 -0.000796082 4 6 0.000224711 0.000842694 0.001178345 5 6 -0.000135244 0.000133246 -0.001169609 6 6 0.000146967 0.000286428 0.000865266 7 1 -0.000048085 -0.000053602 0.000162637 8 1 0.000159297 -0.000167583 0.000117924 9 1 -0.000049756 -0.000033487 -0.000070658 10 1 -0.000024915 0.000198399 0.000040019 11 1 -0.000740644 0.000920040 -0.000626094 12 1 0.000202357 -0.000368610 -0.000021381 13 1 -0.000194762 0.000584163 0.000326186 14 1 -0.000085196 -0.000074593 0.000284041 15 1 0.000092243 0.000008278 -0.000096395 16 1 -0.000168459 0.000090286 -0.000038536 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098037 RMS 0.000533207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001657356 RMS 0.000309019 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -8.10D-05 DEPred=-7.94D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.9131D+00 4.7541D-01 Trust test= 1.02D+00 RLast= 1.58D-01 DXMaxT set to 1.14D+00 Eigenvalues --- 0.00203 0.00453 0.00752 0.01791 0.02420 Eigenvalues --- 0.03132 0.03232 0.03282 0.03715 0.03984 Eigenvalues --- 0.04488 0.05371 0.05421 0.09630 0.09945 Eigenvalues --- 0.13181 0.13524 0.15116 0.15995 0.16001 Eigenvalues --- 0.16035 0.16272 0.16517 0.21852 0.21985 Eigenvalues --- 0.22217 0.25171 0.28222 0.31123 0.34236 Eigenvalues --- 0.35367 0.35425 0.35443 0.35616 0.36517 Eigenvalues --- 0.36641 0.36800 0.36820 0.37160 0.37275 Eigenvalues --- 0.62943 0.672031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.55504784D-05. DIIS coeffs: 1.24831 -0.24558 -0.36530 0.36258 Iteration 1 RMS(Cart)= 0.01170436 RMS(Int)= 0.00004982 Iteration 2 RMS(Cart)= 0.00008192 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91430 0.00035 0.00121 0.00027 0.00147 2.91578 R2 2.85664 0.00018 0.00104 0.00001 0.00105 2.85768 R3 2.05569 -0.00001 0.00000 -0.00017 -0.00018 2.05552 R4 2.04889 -0.00006 -0.00026 -0.00009 -0.00035 2.04854 R5 2.86112 -0.00043 -0.00043 -0.00107 -0.00149 2.85962 R6 2.05608 -0.00005 -0.00026 0.00003 -0.00023 2.05584 R7 2.05487 0.00013 0.00019 0.00018 0.00037 2.05524 R8 2.48969 -0.00166 -0.00192 -0.00024 -0.00215 2.48754 R9 2.03628 -0.00060 -0.00119 -0.00032 -0.00150 2.03477 R10 2.02804 0.00007 0.00037 -0.00027 0.00010 2.02814 R11 2.03213 -0.00030 -0.00085 0.00023 -0.00062 2.03151 R12 2.48762 -0.00078 -0.00109 0.00004 -0.00105 2.48657 R13 2.03514 0.00012 0.00034 0.00004 0.00038 2.03552 R14 2.02884 0.00005 0.00016 -0.00007 0.00009 2.02893 R15 2.02293 0.00015 0.00054 0.00012 0.00066 2.02359 A1 1.97829 0.00013 0.00038 -0.00108 -0.00069 1.97760 A2 1.87422 -0.00005 0.00088 -0.00011 0.00077 1.87499 A3 1.92518 -0.00016 -0.00138 -0.00068 -0.00207 1.92311 A4 1.88905 -0.00016 -0.00167 0.00083 -0.00084 1.88821 A5 1.92580 0.00010 0.00071 -0.00005 0.00067 1.92646 A6 1.86684 0.00014 0.00114 0.00125 0.00239 1.86923 A7 2.03109 0.00006 0.00043 -0.00190 -0.00148 2.02961 A8 1.90039 -0.00006 -0.00033 -0.00002 -0.00035 1.90004 A9 1.89505 -0.00008 -0.00003 -0.00020 -0.00023 1.89483 A10 1.89598 0.00005 0.00027 -0.00020 0.00007 1.89605 A11 1.88154 0.00003 0.00012 0.00200 0.00212 1.88367 A12 1.85167 0.00000 -0.00055 0.00055 0.00000 1.85167 A13 2.18142 0.00030 -0.00037 0.00150 0.00110 2.18252 A14 2.01342 -0.00007 0.00079 -0.00113 -0.00037 2.01305 A15 2.08828 -0.00024 -0.00062 -0.00042 -0.00107 2.08721 A16 2.12411 0.00028 0.00120 0.00046 0.00168 2.12578 A17 2.13021 -0.00044 -0.00207 -0.00034 -0.00239 2.12782 A18 2.02887 0.00016 0.00082 -0.00012 0.00072 2.02959 A19 2.21869 0.00009 0.00063 -0.00110 -0.00045 2.21824 A20 1.99005 -0.00012 -0.00049 0.00050 0.00003 1.99009 A21 2.07419 0.00003 -0.00005 0.00057 0.00054 2.07473 A22 2.11159 0.00011 0.00007 0.00110 0.00117 2.11276 A23 2.14197 -0.00017 -0.00051 -0.00078 -0.00130 2.14068 A24 2.02943 0.00007 0.00037 -0.00015 0.00022 2.02965 D1 1.20751 0.00016 0.01246 0.00040 0.01286 1.22036 D2 -0.94145 0.00011 0.01205 0.00208 0.01413 -0.92732 D3 -2.95016 0.00018 0.01289 0.00154 0.01444 -2.93572 D4 -2.99018 0.00001 0.01120 0.00072 0.01191 -2.97827 D5 1.14405 -0.00005 0.01079 0.00240 0.01318 1.15723 D6 -0.86466 0.00002 0.01164 0.00186 0.01349 -0.85116 D7 -0.96177 0.00006 0.01230 0.00179 0.01409 -0.94769 D8 -3.11073 0.00001 0.01189 0.00347 0.01536 -3.09537 D9 1.16375 0.00008 0.01274 0.00293 0.01567 1.17942 D10 -2.41988 -0.00031 -0.02315 0.00182 -0.02132 -2.44119 D11 0.73368 0.00023 -0.01000 0.00738 -0.00262 0.73105 D12 1.78632 -0.00022 -0.02335 0.00206 -0.02128 1.76503 D13 -1.34331 0.00032 -0.01019 0.00761 -0.00259 -1.34591 D14 -0.25093 -0.00035 -0.02414 0.00009 -0.02404 -0.27497 D15 2.90262 0.00019 -0.01099 0.00565 -0.00535 2.89727 D16 0.04470 -0.00010 -0.01182 -0.00133 -0.01314 0.03155 D17 -3.12122 0.00006 -0.00368 -0.00291 -0.00660 -3.12782 D18 2.19594 -0.00011 -0.01173 -0.00291 -0.01463 2.18131 D19 -0.96998 0.00005 -0.00359 -0.00449 -0.00809 -0.97806 D20 -2.08793 -0.00006 -0.01217 -0.00133 -0.01349 -2.10143 D21 1.02933 0.00010 -0.00404 -0.00291 -0.00695 1.02238 D22 -3.10905 -0.00007 0.00243 -0.00572 -0.00327 -3.11232 D23 0.03197 -0.00020 -0.00452 0.00305 -0.00146 0.03050 D24 0.02011 -0.00063 -0.01118 -0.01150 -0.02269 -0.00258 D25 -3.12206 -0.00076 -0.01813 -0.00274 -0.02088 3.14024 D26 3.12175 -0.00002 0.00719 -0.00825 -0.00106 3.12069 D27 -0.04127 0.00006 0.00301 0.00200 0.00501 -0.03626 D28 0.00553 -0.00019 -0.00127 -0.00660 -0.00788 -0.00235 D29 3.12569 -0.00010 -0.00545 0.00365 -0.00181 3.12388 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.041023 0.001800 NO RMS Displacement 0.011711 0.001200 NO Predicted change in Energy=-2.602111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667454 0.831313 -0.411528 2 6 0 0.557848 0.695214 0.516289 3 6 0 -1.774410 -0.146908 -0.088199 4 6 0 -2.500464 -0.788456 -0.979284 5 6 0 1.391731 -0.556016 0.346046 6 6 0 1.204204 -1.521971 -0.527561 7 1 0 -1.058404 1.838965 -0.289219 8 1 0 -0.365152 0.730304 -1.447653 9 1 0 0.224274 0.752664 1.550197 10 1 0 1.207009 1.553852 0.360798 11 1 0 -1.975618 -0.284973 0.960541 12 1 0 -3.292552 -1.452798 -0.691009 13 1 0 -2.332855 -0.677417 -2.035345 14 1 0 2.229270 -0.619937 1.020359 15 1 0 1.870941 -2.362139 -0.575866 16 1 0 0.383173 -1.527882 -1.214995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542962 0.000000 3 C 1.512220 2.552255 0.000000 4 C 2.511160 3.713662 1.316347 0.000000 5 C 2.595928 1.513248 3.221861 4.118217 0.000000 6 C 3.009072 2.534425 3.309982 3.803507 1.315836 7 H 1.087733 2.137588 2.120557 3.075559 3.484632 8 H 1.084041 2.170306 2.145606 2.661871 2.821102 9 H 2.156323 1.087906 2.736478 4.024614 2.127341 10 H 2.152245 1.087587 3.461653 4.585584 2.117990 11 H 2.199991 2.752559 1.076755 2.071685 3.433673 12 H 3.490905 4.571335 2.091288 1.073246 4.880800 13 H 2.772474 4.092813 2.093963 1.075029 4.422477 14 H 3.542236 2.185717 4.181161 5.137835 1.077151 15 H 4.082719 3.502060 4.293443 4.663519 2.083661 16 H 2.704659 2.823122 2.798558 2.986247 2.097275 6 7 8 9 10 6 C 0.000000 7 H 4.058583 0.000000 8 H 2.895201 1.746911 0.000000 9 H 3.232848 2.491739 3.055328 0.000000 10 H 3.201543 2.374007 2.533854 1.738488 0.000000 11 H 3.722349 2.629504 3.069819 2.502781 3.724256 12 H 4.500257 3.998569 3.729359 4.717534 5.512920 13 H 3.936683 3.317433 2.489762 4.630351 4.821898 14 H 2.064093 4.309291 3.826912 2.486920 2.491063 15 H 1.073664 5.129571 3.914502 4.115052 4.080825 16 H 1.070838 3.777680 2.390298 3.587817 3.557937 11 12 13 14 15 11 H 0.000000 12 H 2.413659 0.000000 13 H 3.042526 1.824684 0.000000 14 H 4.218633 5.840629 5.491231 0.000000 15 H 4.633701 5.244217 4.758179 2.389895 0.000000 16 H 3.441174 3.713643 2.961937 3.037967 1.821517 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 -0.455479 -0.928046 0.504571 2 6 0 0.957809 -1.094224 -0.091861 3 6 0 -1.409004 -0.194180 -0.411421 4 6 0 -2.292390 0.700966 -0.022689 5 6 0 1.786503 0.166121 -0.213172 6 6 0 1.445407 1.379627 0.164294 7 1 0 -0.853808 -1.924687 0.681221 8 1 0 -0.399453 -0.432018 1.466840 9 1 0 0.872937 -1.550519 -1.075798 10 1 0 1.511605 -1.801229 0.521571 11 1 0 -1.352691 -0.468986 -1.450995 12 1 0 -2.963050 1.171750 -0.715822 13 1 0 -2.381777 1.002008 1.005451 14 1 0 2.760553 0.010534 -0.645923 15 1 0 2.121013 2.206024 0.048632 16 1 0 0.487594 1.605544 0.586491 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7115263 2.3932385 1.8679545 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 220.9109315027 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) = -231.689155887 A.U. after 10 cycles Convg = 0.4117D-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 -0.000068426 0.000028061 -0.000077794 2 6 -0.000084573 -0.000104485 0.000103630 3 6 0.000046916 -0.000097597 -0.000055860 4 6 0.000125973 -0.000113202 0.000010505 5 6 0.000087375 0.000124304 -0.000132333 6 6 0.000108743 0.000071969 -0.000196018 7 1 0.000044174 -0.000005159 0.000082120 8 1 -0.000049690 0.000058593 -0.000030543 9 1 -0.000026663 0.000044339 0.000047303 10 1 0.000009997 -0.000074808 0.000008144 11 1 0.000001030 0.000071609 0.000043490 12 1 -0.000069473 0.000110564 0.000003735 13 1 0.000019251 -0.000006956 -0.000017700 14 1 -0.000026558 0.000010178 0.000013706 15 1 -0.000080282 -0.000050502 0.000114100 16 1 -0.000037793 -0.000066907 0.000083513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196018 RMS 0.000074574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000160755 RMS 0.000050127 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 Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.28D-05 DEPred=-2.60D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 7.15D-02 DXNew= 1.9131D+00 2.1443D-01 Trust test= 1.26D+00 RLast= 7.15D-02 DXMaxT set to 1.14D+00 Eigenvalues --- 0.00206 0.00434 0.00763 0.01798 0.02221 Eigenvalues --- 0.03170 0.03242 0.03622 0.03654 0.03822 Eigenvalues --- 0.04562 0.05363 0.05419 0.09624 0.09924 Eigenvalues --- 0.13192 0.13509 0.15099 0.16000 0.16001 Eigenvalues --- 0.16034 0.16260 0.16461 0.21844 0.21928 Eigenvalues --- 0.22242 0.25179 0.28216 0.31107 0.34267 Eigenvalues --- 0.35374 0.35428 0.35460 0.35712 0.36523 Eigenvalues --- 0.36641 0.36801 0.36810 0.37073 0.37285 Eigenvalues --- 0.63042 0.655861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.45446906D-07. DIIS coeffs: 0.76621 0.42485 -0.15633 -0.13763 0.10290 Iteration 1 RMS(Cart)= 0.00509885 RMS(Int)= 0.00001621 Iteration 2 RMS(Cart)= 0.00001973 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91578 -0.00001 0.00030 -0.00018 0.00013 2.91590 R2 2.85768 -0.00007 -0.00038 0.00003 -0.00035 2.85733 R3 2.05552 -0.00001 0.00013 -0.00013 0.00000 2.05552 R4 2.04854 0.00001 -0.00004 0.00005 0.00001 2.04855 R5 2.85962 -0.00003 0.00021 -0.00042 -0.00021 2.85942 R6 2.05584 0.00006 -0.00011 0.00021 0.00010 2.05595 R7 2.05524 -0.00005 0.00004 -0.00010 -0.00006 2.05519 R8 2.48754 -0.00003 -0.00002 -0.00014 -0.00016 2.48738 R9 2.03477 0.00003 0.00012 -0.00010 0.00002 2.03479 R10 2.02814 -0.00002 0.00013 -0.00017 -0.00004 2.02810 R11 2.03151 0.00002 -0.00016 0.00018 0.00001 2.03152 R12 2.48657 0.00003 -0.00018 0.00015 -0.00004 2.48653 R13 2.03552 -0.00001 0.00006 -0.00006 0.00000 2.03552 R14 2.02893 -0.00002 0.00005 -0.00007 -0.00002 2.02891 R15 2.02359 -0.00002 0.00000 -0.00007 -0.00007 2.02352 A1 1.97760 -0.00004 0.00029 -0.00040 -0.00011 1.97749 A2 1.87499 -0.00004 -0.00031 -0.00050 -0.00081 1.87418 A3 1.92311 0.00005 0.00038 0.00013 0.00051 1.92362 A4 1.88821 0.00004 -0.00039 0.00026 -0.00013 1.88808 A5 1.92646 0.00000 0.00023 0.00013 0.00036 1.92682 A6 1.86923 0.00000 -0.00027 0.00043 0.00016 1.86938 A7 2.02961 0.00005 0.00115 -0.00064 0.00051 2.03012 A8 1.90004 0.00000 -0.00011 0.00032 0.00021 1.90025 A9 1.89483 -0.00001 -0.00018 -0.00028 -0.00046 1.89436 A10 1.89605 0.00001 -0.00005 0.00048 0.00043 1.89648 A11 1.88367 -0.00005 -0.00071 0.00007 -0.00064 1.88303 A12 1.85167 0.00000 -0.00022 0.00011 -0.00011 1.85156 A13 2.18252 -0.00002 -0.00025 0.00043 0.00018 2.18270 A14 2.01305 -0.00005 -0.00001 -0.00058 -0.00059 2.01246 A15 2.08721 0.00007 0.00027 0.00009 0.00036 2.08757 A16 2.12578 -0.00001 -0.00005 0.00010 0.00005 2.12583 A17 2.12782 0.00000 -0.00004 -0.00011 -0.00015 2.12767 A18 2.02959 0.00001 0.00008 0.00001 0.00010 2.02968 A19 2.21824 0.00009 0.00073 -0.00024 0.00049 2.21873 A20 1.99009 -0.00007 -0.00054 0.00009 -0.00045 1.98964 A21 2.07473 -0.00002 -0.00018 0.00017 -0.00001 2.07472 A22 2.11276 -0.00004 -0.00034 0.00019 -0.00016 2.11261 A23 2.14068 0.00003 0.00031 -0.00021 0.00010 2.14078 A24 2.02965 0.00000 -0.00002 0.00001 -0.00001 2.02964 D1 1.22036 0.00002 -0.00103 0.00211 0.00107 1.22143 D2 -0.92732 -0.00003 -0.00172 0.00168 -0.00004 -0.92736 D3 -2.93572 -0.00002 -0.00131 0.00153 0.00022 -2.93550 D4 -2.97827 0.00002 -0.00155 0.00185 0.00030 -2.97797 D5 1.15723 -0.00003 -0.00224 0.00142 -0.00082 1.15642 D6 -0.85116 -0.00002 -0.00182 0.00127 -0.00055 -0.85172 D7 -0.94769 0.00002 -0.00184 0.00214 0.00030 -0.94739 D8 -3.09537 -0.00003 -0.00253 0.00172 -0.00082 -3.09619 D9 1.17942 -0.00003 -0.00212 0.00156 -0.00055 1.17886 D10 -2.44119 0.00000 0.00828 0.00095 0.00923 -2.43196 D11 0.73105 0.00003 0.00878 0.00273 0.01151 0.74256 D12 1.76503 0.00005 0.00875 0.00165 0.01040 1.77543 D13 -1.34591 0.00008 0.00925 0.00343 0.01268 -1.33323 D14 -0.27497 0.00003 0.00917 0.00091 0.01009 -0.26488 D15 2.89727 0.00007 0.00967 0.00270 0.01237 2.90964 D16 0.03155 -0.00008 0.00279 -0.00586 -0.00307 0.02848 D17 -3.12782 -0.00002 0.00400 -0.00492 -0.00092 -3.12875 D18 2.18131 -0.00005 0.00344 -0.00551 -0.00207 2.17924 D19 -0.97806 0.00002 0.00465 -0.00457 0.00008 -0.97799 D20 -2.10143 -0.00007 0.00279 -0.00510 -0.00231 -2.10374 D21 1.02238 0.00000 0.00400 -0.00416 -0.00016 1.02222 D22 -3.11232 0.00013 0.00134 0.00183 0.00317 -3.10915 D23 0.03050 0.00004 -0.00133 0.00252 0.00120 0.03170 D24 -0.00258 0.00009 0.00083 -0.00004 0.00079 -0.00180 D25 3.14024 -0.00001 -0.00183 0.00066 -0.00118 3.13905 D26 3.12069 0.00016 0.00257 0.00099 0.00357 3.12426 D27 -0.03626 -0.00006 -0.00073 -0.00014 -0.00087 -0.03713 D28 -0.00235 0.00009 0.00132 0.00001 0.00133 -0.00102 D29 3.12388 -0.00013 -0.00198 -0.00112 -0.00310 3.12078 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.019945 0.001800 NO RMS Displacement 0.005099 0.001200 NO Predicted change in Energy=-3.635613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668132 0.833111 -0.410245 2 6 0 0.557694 0.694574 0.516630 3 6 0 -1.775420 -0.144708 -0.087701 4 6 0 -2.496030 -0.791874 -0.979018 5 6 0 1.391732 -0.556017 0.343456 6 6 0 1.202795 -1.521962 -0.529828 7 1 0 -1.058066 1.840785 -0.284908 8 1 0 -0.366953 0.734370 -1.446921 9 1 0 0.225016 0.750652 1.550959 10 1 0 1.206977 1.553225 0.361930 11 1 0 -1.983010 -0.275505 0.960738 12 1 0 -3.290627 -1.453481 -0.691428 13 1 0 -2.322301 -0.686974 -2.034725 14 1 0 2.229877 -0.620362 1.016977 15 1 0 1.868368 -2.363062 -0.577717 16 1 0 0.379620 -1.528956 -1.214626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543029 0.000000 3 C 1.512036 2.552064 0.000000 4 C 2.511034 3.711027 1.316263 0.000000 5 C 2.596301 1.513138 3.222720 4.113303 0.000000 6 C 3.010156 2.534613 3.310902 3.796856 1.315817 7 H 1.087734 2.137041 2.120300 3.079029 3.484395 8 H 1.084046 2.170735 2.145702 2.661075 2.821971 9 H 2.156579 1.087959 2.736534 4.022967 2.127598 10 H 2.151941 1.087557 3.461190 4.583655 2.117398 11 H 2.199438 2.755623 1.076766 2.071831 3.442180 12 H 3.490709 4.569805 2.091225 1.073227 4.878617 13 H 2.772340 4.088087 2.093808 1.075036 4.412135 14 H 3.542316 2.185315 4.181981 5.132993 1.077153 15 H 4.083797 3.502085 4.293995 4.655926 2.083544 16 H 2.706321 2.823658 2.798268 2.977947 2.097284 6 7 8 9 10 6 C 0.000000 7 H 4.059502 0.000000 8 H 2.897621 1.747017 0.000000 9 H 3.232724 2.491003 3.055811 0.000000 10 H 3.201878 2.373081 2.533717 1.738436 0.000000 11 H 3.731595 2.624088 3.070555 2.505341 3.725431 12 H 4.496848 4.000222 3.728985 4.716592 5.511649 13 H 3.922783 3.324111 2.487793 4.627388 4.818531 14 H 2.064070 4.308448 3.827482 2.486822 2.489958 15 H 1.073652 5.130505 3.917430 4.114254 4.081382 16 H 1.070801 3.779745 2.394573 3.587335 3.559478 11 12 13 14 15 11 H 0.000000 12 H 2.413947 0.000000 13 H 3.042568 1.824729 0.000000 14 H 4.227352 5.838553 5.480843 0.000000 15 H 4.643043 5.239798 4.742768 2.389716 0.000000 16 H 3.447517 3.708119 2.946502 3.037934 1.821470 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 -0.455797 -0.929722 0.504967 2 6 0 0.957478 -1.094125 -0.092163 3 6 0 -1.410334 -0.196787 -0.410412 4 6 0 -2.287831 0.704448 -0.022698 5 6 0 1.785723 0.166479 -0.212467 6 6 0 1.443765 1.380249 0.163301 7 1 0 -0.852470 -1.927225 0.680480 8 1 0 -0.400389 -0.434611 1.467749 9 1 0 0.872924 -1.550313 -1.076236 10 1 0 1.511871 -1.800858 0.520991 11 1 0 -1.361353 -0.479625 -1.448213 12 1 0 -2.961598 1.172200 -0.714841 13 1 0 -2.370183 1.012436 1.003978 14 1 0 2.759890 0.010994 -0.644996 15 1 0 2.118431 2.207070 0.045312 16 1 0 0.484848 1.606679 0.582611 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7018570 2.3976368 1.8691991 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 220.9306041805 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) = -231.689159158 A.U. after 9 cycles Convg = 0.4388D-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 0.000011249 -0.000037349 0.000006003 2 6 0.000039462 0.000016475 -0.000046649 3 6 -0.000030059 0.000129451 -0.000005492 4 6 -0.000019123 -0.000049946 -0.000043410 5 6 0.000003301 0.000020552 0.000041425 6 6 -0.000060547 -0.000075005 0.000011041 7 1 -0.000021940 -0.000014962 0.000019229 8 1 -0.000007399 0.000014679 -0.000002052 9 1 -0.000017779 -0.000018604 0.000000996 10 1 0.000006443 -0.000007154 0.000035988 11 1 0.000012206 -0.000010724 0.000038589 12 1 -0.000000438 0.000004136 0.000001446 13 1 0.000008898 -0.000017143 -0.000012886 14 1 0.000031268 0.000020554 -0.000041850 15 1 0.000014337 0.000014410 0.000003640 16 1 0.000030119 0.000010631 -0.000006017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129451 RMS 0.000032245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073932 RMS 0.000022961 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 6 7 8 9 10 DE= -3.27D-06 DEPred=-3.64D-06 R= 9.00D-01 SS= 1.41D+00 RLast= 2.84D-02 DXNew= 1.9131D+00 8.5182D-02 Trust test= 9.00D-01 RLast= 2.84D-02 DXMaxT set to 1.14D+00 Eigenvalues --- 0.00191 0.00399 0.00672 0.01814 0.02444 Eigenvalues --- 0.03183 0.03270 0.03584 0.03796 0.04513 Eigenvalues --- 0.04680 0.05361 0.05419 0.09652 0.09923 Eigenvalues --- 0.13289 0.13542 0.15104 0.15999 0.16007 Eigenvalues --- 0.16025 0.16256 0.16469 0.21828 0.21916 Eigenvalues --- 0.22451 0.25141 0.28108 0.31108 0.34312 Eigenvalues --- 0.35373 0.35425 0.35463 0.35721 0.36521 Eigenvalues --- 0.36631 0.36801 0.36809 0.37077 0.37314 Eigenvalues --- 0.62995 0.661721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.29433844D-07. DIIS coeffs: 1.04175 -0.04940 0.04436 -0.02517 -0.01154 Iteration 1 RMS(Cart)= 0.00296809 RMS(Int)= 0.00000492 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91590 0.00004 0.00009 0.00013 0.00021 2.91612 R2 2.85733 -0.00002 -0.00016 -0.00002 -0.00018 2.85715 R3 2.05552 0.00000 0.00003 -0.00003 0.00000 2.05552 R4 2.04855 0.00000 -0.00001 0.00000 -0.00001 2.04854 R5 2.85942 0.00002 -0.00001 -0.00004 -0.00005 2.85937 R6 2.05595 0.00001 -0.00002 0.00004 0.00001 2.05596 R7 2.05519 -0.00001 0.00002 -0.00002 0.00000 2.05518 R8 2.48738 0.00007 0.00002 0.00000 0.00001 2.48739 R9 2.03479 0.00004 0.00005 0.00002 0.00007 2.03486 R10 2.02810 0.00000 0.00001 -0.00001 0.00000 2.02810 R11 2.03152 0.00001 -0.00001 0.00002 0.00000 2.03153 R12 2.48653 0.00003 -0.00003 0.00002 -0.00001 2.48653 R13 2.03552 0.00000 0.00001 -0.00001 0.00000 2.03553 R14 2.02891 0.00000 0.00000 -0.00001 0.00000 2.02890 R15 2.02352 -0.00002 -0.00001 -0.00004 -0.00005 2.02347 A1 1.97749 0.00006 0.00001 0.00027 0.00028 1.97777 A2 1.87418 0.00000 -0.00017 -0.00008 -0.00024 1.87393 A3 1.92362 -0.00002 0.00014 0.00000 0.00014 1.92375 A4 1.88808 -0.00005 -0.00003 -0.00043 -0.00046 1.88762 A5 1.92682 -0.00001 0.00007 0.00012 0.00019 1.92701 A6 1.86938 0.00001 -0.00002 0.00009 0.00006 1.86945 A7 2.03012 0.00006 0.00024 0.00019 0.00043 2.03055 A8 1.90025 -0.00002 -0.00001 -0.00006 -0.00008 1.90017 A9 1.89436 -0.00001 -0.00009 0.00007 -0.00002 1.89434 A10 1.89648 -0.00002 -0.00001 -0.00012 -0.00014 1.89634 A11 1.88303 -0.00002 -0.00012 -0.00002 -0.00014 1.88288 A12 1.85156 0.00000 -0.00002 -0.00007 -0.00009 1.85147 A13 2.18270 0.00001 0.00004 0.00014 0.00017 2.18287 A14 2.01246 -0.00002 -0.00012 -0.00010 -0.00022 2.01224 A15 2.08757 0.00001 0.00008 -0.00003 0.00005 2.08761 A16 2.12583 -0.00001 -0.00001 0.00003 0.00001 2.12585 A17 2.12767 0.00001 0.00001 -0.00005 -0.00004 2.12763 A18 2.02968 0.00000 0.00000 0.00002 0.00003 2.02971 A19 2.21873 0.00004 0.00016 0.00014 0.00030 2.21903 A20 1.98964 -0.00001 -0.00014 -0.00004 -0.00018 1.98946 A21 2.07472 -0.00003 -0.00001 -0.00011 -0.00012 2.07460 A22 2.11261 -0.00002 -0.00004 -0.00010 -0.00015 2.11246 A23 2.14078 0.00001 0.00006 0.00002 0.00009 2.14086 A24 2.02964 0.00001 -0.00002 0.00009 0.00007 2.02971 D1 1.22143 0.00001 -0.00047 0.00173 0.00127 1.22270 D2 -0.92736 0.00001 -0.00062 0.00181 0.00120 -0.92617 D3 -2.93550 0.00002 -0.00053 0.00189 0.00136 -2.93414 D4 -2.97797 -0.00001 -0.00062 0.00131 0.00069 -2.97727 D5 1.15642 -0.00001 -0.00076 0.00139 0.00063 1.15705 D6 -0.85172 0.00000 -0.00068 0.00147 0.00079 -0.85093 D7 -0.94739 -0.00001 -0.00067 0.00138 0.00071 -0.94668 D8 -3.09619 -0.00001 -0.00082 0.00145 0.00064 -3.09555 D9 1.17886 0.00000 -0.00073 0.00153 0.00080 1.17966 D10 -2.43196 0.00002 0.00370 0.00179 0.00549 -2.42647 D11 0.74256 0.00000 0.00399 0.00159 0.00559 0.74815 D12 1.77543 0.00001 0.00393 0.00201 0.00594 1.78137 D13 -1.33323 -0.00001 0.00422 0.00181 0.00603 -1.32720 D14 -0.26488 0.00003 0.00394 0.00209 0.00602 -0.25886 D15 2.90964 0.00001 0.00423 0.00189 0.00612 2.91576 D16 0.02848 -0.00001 0.00099 -0.00396 -0.00296 0.02552 D17 -3.12875 -0.00002 0.00114 -0.00417 -0.00303 -3.13178 D18 2.17924 -0.00001 0.00114 -0.00400 -0.00287 2.17638 D19 -0.97799 -0.00002 0.00129 -0.00422 -0.00293 -0.98092 D20 -2.10374 -0.00003 0.00104 -0.00416 -0.00312 -2.10686 D21 1.02222 -0.00004 0.00119 -0.00438 -0.00319 1.01903 D22 -3.10915 -0.00001 0.00012 -0.00016 -0.00003 -3.10918 D23 0.03170 0.00001 -0.00005 0.00004 -0.00001 0.03169 D24 -0.00180 0.00001 -0.00018 0.00005 -0.00014 -0.00193 D25 3.13905 0.00003 -0.00035 0.00024 -0.00011 3.13894 D26 3.12426 -0.00002 0.00023 -0.00049 -0.00027 3.12399 D27 -0.03713 0.00002 -0.00021 0.00050 0.00029 -0.03684 D28 -0.00102 -0.00001 0.00007 -0.00027 -0.00020 -0.00121 D29 3.12078 0.00003 -0.00037 0.00073 0.00036 3.12113 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010559 0.001800 NO RMS Displacement 0.002968 0.001200 NO Predicted change in Energy=-5.762478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668461 0.834063 -0.409576 2 6 0 0.557603 0.694012 0.516945 3 6 0 -1.776607 -0.142821 -0.087595 4 6 0 -2.494136 -0.793218 -0.979056 5 6 0 1.391939 -0.556124 0.342159 6 6 0 1.201778 -1.522644 -0.530219 7 1 0 -1.057709 1.841844 -0.282957 8 1 0 -0.367710 0.736236 -1.446458 9 1 0 0.225026 0.748571 1.551395 10 1 0 1.206838 1.552929 0.363531 11 1 0 -1.987690 -0.269917 0.960638 12 1 0 -3.289548 -1.454002 -0.691828 13 1 0 -2.316886 -0.691913 -2.034530 14 1 0 2.231734 -0.619564 1.013712 15 1 0 1.868119 -2.363066 -0.579252 16 1 0 0.377251 -1.530568 -1.213336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543142 0.000000 3 C 1.511940 2.552312 0.000000 4 C 2.511064 3.709849 1.316270 0.000000 5 C 2.596723 1.513111 3.224158 4.111375 0.000000 6 C 3.011049 2.534774 3.312190 3.793850 1.315814 7 H 1.087736 2.136959 2.119876 3.080816 3.484508 8 H 1.084041 2.170930 2.145749 2.660710 2.822359 9 H 2.156626 1.087967 2.736312 4.021708 2.127479 10 H 2.152024 1.087557 3.461217 4.583028 2.117267 11 H 2.199233 2.757633 1.076802 2.071894 3.447655 12 H 3.490702 4.568989 2.091240 1.073227 4.877667 13 H 2.772433 4.085768 2.093791 1.075038 4.407094 14 H 3.542585 2.185171 4.184132 5.131776 1.077155 15 H 4.084686 3.502117 4.295957 4.653336 2.083455 16 H 2.707587 2.824032 2.798614 2.973791 2.097308 6 7 8 9 10 6 C 0.000000 7 H 4.060320 0.000000 8 H 2.899194 1.747055 0.000000 9 H 3.231962 2.491085 3.055915 0.000000 10 H 3.202805 2.372676 2.534216 1.738381 0.000000 11 H 3.736935 2.621246 3.070959 2.506477 3.726166 12 H 4.494756 4.001360 3.728772 4.715465 5.511161 13 H 3.915873 3.327681 2.486911 4.625492 4.817327 14 H 2.063997 4.308169 3.827237 2.487524 2.488548 15 H 1.073650 5.131231 3.918756 4.113599 4.081807 16 H 1.070774 3.781254 2.397439 3.586278 3.561275 11 12 13 14 15 11 H 0.000000 12 H 2.414028 0.000000 13 H 3.042612 1.824747 0.000000 14 H 4.234219 5.838639 5.476035 0.000000 15 H 4.649709 5.238378 4.735489 2.389466 0.000000 16 H 3.450848 3.704489 2.938720 3.037891 1.821484 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 -0.456087 -0.930502 0.505149 2 6 0 0.957208 -1.094070 -0.092455 3 6 0 -1.411641 -0.198405 -0.409680 4 6 0 -2.285657 0.706464 -0.022541 5 6 0 1.785696 0.166427 -0.211879 6 6 0 1.443248 1.380612 0.162085 7 1 0 -0.852057 -1.928351 0.680287 8 1 0 -0.400794 -0.435737 1.468112 9 1 0 0.872466 -1.549334 -1.076947 10 1 0 1.511781 -1.801413 0.519831 11 1 0 -1.366623 -0.485254 -1.446594 12 1 0 -2.960372 1.173429 -0.714292 13 1 0 -2.364015 1.018364 1.003268 14 1 0 2.760808 0.010421 -0.642090 15 1 0 2.118583 2.207012 0.044994 16 1 0 0.483626 1.607698 0.579357 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6972353 2.3992524 1.8693293 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 220.9287774203 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) = -231.689159821 A.U. after 9 cycles Convg = 0.2540D-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 0.000020224 -0.000006465 0.000014286 2 6 0.000005718 0.000012553 -0.000024053 3 6 -0.000021116 0.000087416 0.000022522 4 6 -0.000018921 -0.000031873 -0.000035102 5 6 0.000005949 0.000014720 0.000020125 6 6 -0.000024774 -0.000040529 -0.000012205 7 1 -0.000003710 0.000005767 -0.000005656 8 1 0.000006631 -0.000011448 0.000004049 9 1 -0.000020614 -0.000011288 0.000006521 10 1 -0.000007065 -0.000005415 0.000019387 11 1 0.000018851 -0.000028050 0.000019099 12 1 -0.000000139 0.000004390 0.000000409 13 1 0.000001757 -0.000013804 -0.000010270 14 1 0.000022920 0.000014650 -0.000026249 15 1 0.000000464 -0.000002347 0.000008101 16 1 0.000013825 0.000011724 -0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087416 RMS 0.000020748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060285 RMS 0.000011923 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 6 7 8 9 10 11 DE= -6.63D-07 DEPred=-5.76D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.65D-02 DXMaxT set to 1.14D+00 Eigenvalues --- 0.00206 0.00290 0.00689 0.01809 0.02476 Eigenvalues --- 0.03179 0.03276 0.03544 0.03821 0.04516 Eigenvalues --- 0.04799 0.05364 0.05417 0.09657 0.09963 Eigenvalues --- 0.13280 0.13543 0.15146 0.15985 0.16002 Eigenvalues --- 0.16062 0.16242 0.16461 0.21825 0.21918 Eigenvalues --- 0.22424 0.25092 0.28379 0.31114 0.34275 Eigenvalues --- 0.35377 0.35433 0.35466 0.35738 0.36522 Eigenvalues --- 0.36631 0.36804 0.36810 0.37030 0.37278 Eigenvalues --- 0.63006 0.661311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.10313545D-08. DIIS coeffs: 1.55488 -0.49775 -0.04776 -0.04924 0.03987 Iteration 1 RMS(Cart)= 0.00225030 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91612 -0.00001 0.00002 -0.00002 0.00000 2.91611 R2 2.85715 0.00000 -0.00004 0.00005 0.00002 2.85717 R3 2.05552 0.00001 -0.00002 0.00004 0.00001 2.05554 R4 2.04854 0.00000 0.00002 -0.00003 -0.00001 2.04853 R5 2.85937 0.00001 -0.00008 0.00007 0.00000 2.85936 R6 2.05596 0.00001 0.00004 0.00003 0.00007 2.05603 R7 2.05518 -0.00001 -0.00002 -0.00004 -0.00006 2.05512 R8 2.48739 0.00006 -0.00001 0.00009 0.00008 2.48747 R9 2.03486 0.00002 0.00001 0.00004 0.00005 2.03491 R10 2.02810 0.00000 -0.00002 0.00001 -0.00001 2.02810 R11 2.03153 0.00001 0.00002 0.00000 0.00002 2.03155 R12 2.48653 0.00003 0.00003 0.00002 0.00004 2.48657 R13 2.03553 0.00000 -0.00002 0.00002 0.00001 2.03553 R14 2.02890 0.00000 -0.00001 0.00001 0.00000 2.02891 R15 2.02347 -0.00001 -0.00003 0.00001 -0.00003 2.02344 A1 1.97777 0.00002 0.00013 0.00002 0.00015 1.97792 A2 1.87393 0.00000 -0.00017 0.00022 0.00004 1.87398 A3 1.92375 -0.00001 0.00009 -0.00025 -0.00016 1.92359 A4 1.88762 -0.00001 -0.00022 0.00009 -0.00013 1.88749 A5 1.92701 0.00000 0.00011 -0.00010 0.00000 1.92701 A6 1.86945 0.00000 0.00006 0.00004 0.00010 1.86955 A7 2.03055 0.00001 0.00003 0.00002 0.00005 2.03061 A8 1.90017 -0.00001 0.00003 -0.00006 -0.00004 1.90013 A9 1.89434 0.00000 0.00001 0.00000 0.00001 1.89435 A10 1.89634 0.00000 0.00001 0.00002 0.00003 1.89637 A11 1.88288 0.00000 -0.00006 0.00002 -0.00004 1.88284 A12 1.85147 0.00000 -0.00003 0.00000 -0.00002 1.85145 A13 2.18287 0.00000 0.00012 -0.00007 0.00005 2.18292 A14 2.01224 0.00000 -0.00006 0.00002 -0.00004 2.01220 A15 2.08761 0.00000 -0.00006 0.00006 0.00000 2.08761 A16 2.12585 -0.00001 0.00001 -0.00005 -0.00004 2.12581 A17 2.12763 0.00001 -0.00003 0.00008 0.00005 2.12768 A18 2.02971 -0.00001 0.00002 -0.00003 -0.00001 2.02970 A19 2.21903 0.00001 0.00003 0.00006 0.00009 2.21912 A20 1.98946 0.00000 -0.00001 -0.00002 -0.00003 1.98943 A21 2.07460 -0.00001 -0.00003 -0.00003 -0.00005 2.07454 A22 2.11246 0.00000 -0.00006 -0.00002 -0.00008 2.11238 A23 2.14086 0.00000 0.00000 -0.00003 -0.00003 2.14083 A24 2.02971 0.00001 0.00006 0.00004 0.00011 2.02982 D1 1.22270 0.00001 0.00196 0.00044 0.00239 1.22509 D2 -0.92617 0.00000 0.00190 0.00044 0.00234 -0.92382 D3 -2.93414 0.00001 0.00191 0.00047 0.00239 -2.93175 D4 -2.97727 0.00001 0.00164 0.00070 0.00234 -2.97493 D5 1.15705 0.00000 0.00158 0.00071 0.00230 1.15934 D6 -0.85093 0.00001 0.00160 0.00074 0.00234 -0.84859 D7 -0.94668 0.00001 0.00165 0.00074 0.00240 -0.94428 D8 -3.09555 0.00000 0.00160 0.00075 0.00235 -3.09320 D9 1.17966 0.00001 0.00161 0.00078 0.00239 1.18206 D10 -2.42647 0.00001 0.00151 -0.00093 0.00057 -2.42590 D11 0.74815 -0.00001 0.00142 -0.00131 0.00011 0.74826 D12 1.78137 0.00001 0.00179 -0.00128 0.00051 1.78188 D13 -1.32720 -0.00001 0.00171 -0.00165 0.00006 -1.32714 D14 -0.25886 0.00001 0.00180 -0.00132 0.00047 -0.25839 D15 2.91576 -0.00001 0.00171 -0.00170 0.00002 2.91577 D16 0.02552 -0.00001 -0.00216 -0.00336 -0.00552 0.02001 D17 -3.13178 -0.00001 -0.00235 -0.00273 -0.00508 -3.13686 D18 2.17638 -0.00001 -0.00209 -0.00341 -0.00550 2.17088 D19 -0.98092 -0.00002 -0.00229 -0.00278 -0.00507 -0.98599 D20 -2.10686 -0.00001 -0.00215 -0.00338 -0.00553 -2.11239 D21 1.01903 -0.00002 -0.00235 -0.00276 -0.00510 1.01393 D22 -3.10918 -0.00001 0.00018 -0.00034 -0.00016 -3.10934 D23 0.03169 0.00000 0.00025 -0.00039 -0.00014 0.03155 D24 -0.00193 0.00001 0.00027 0.00005 0.00032 -0.00162 D25 3.13894 0.00002 0.00033 0.00000 0.00033 3.13927 D26 3.12399 0.00000 -0.00020 0.00089 0.00069 3.12468 D27 -0.03684 0.00001 0.00017 0.00042 0.00059 -0.03625 D28 -0.00121 0.00001 0.00000 0.00024 0.00024 -0.00098 D29 3.12113 0.00001 0.00037 -0.00023 0.00014 3.12128 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007742 0.001800 NO RMS Displacement 0.002251 0.001200 NO Predicted change in Energy=-2.391085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668294 0.834053 -0.409479 2 6 0 0.557378 0.693604 0.517497 3 6 0 -1.777081 -0.142274 -0.087970 4 6 0 -2.494170 -0.792861 -0.979709 5 6 0 1.393158 -0.555323 0.341004 6 6 0 1.201305 -1.523357 -0.529357 7 1 0 -1.057249 1.841985 -0.283096 8 1 0 -0.367042 0.735971 -1.446186 9 1 0 0.224106 0.746012 1.551872 10 1 0 1.205799 1.553437 0.366012 11 1 0 -1.988759 -0.269116 0.960203 12 1 0 -3.289955 -1.453302 -0.692743 13 1 0 -2.316170 -0.692076 -2.035119 14 1 0 2.235459 -0.616639 1.009615 15 1 0 1.868632 -2.362940 -0.579396 16 1 0 0.374425 -1.533358 -1.209575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543140 0.000000 3 C 1.511949 2.552446 0.000000 4 C 2.511142 3.709872 1.316312 0.000000 5 C 2.596763 1.513109 3.225685 4.112424 0.000000 6 C 3.011172 2.534850 3.312551 3.793808 1.315837 7 H 1.087743 2.136995 2.119791 3.080977 3.484406 8 H 1.084036 2.170806 2.145757 2.660752 2.821311 9 H 2.156624 1.088002 2.735486 4.020703 2.127524 10 H 2.152005 1.087525 3.461085 4.583214 2.117215 11 H 2.199236 2.757832 1.076830 2.071957 3.450027 12 H 3.490751 4.569011 2.091252 1.073222 4.879196 13 H 2.772593 4.085736 2.093869 1.075050 4.407242 14 H 3.542615 2.185149 4.186907 5.133990 1.077159 15 H 4.084805 3.502145 4.296984 4.653970 2.083432 16 H 2.707776 2.824112 2.796799 2.971533 2.097299 6 7 8 9 10 6 C 0.000000 7 H 4.060448 0.000000 8 H 2.899113 1.747121 0.000000 9 H 3.230553 2.492014 3.055799 0.000000 10 H 3.204430 2.371916 2.534984 1.738368 0.000000 11 H 3.737435 2.621116 3.070973 2.505460 3.725583 12 H 4.494778 4.001462 3.728809 4.714224 5.511193 13 H 3.915480 3.328052 2.487018 4.624674 4.817886 14 H 2.063988 4.307884 3.825380 2.489258 2.486696 15 H 1.073652 5.131273 3.918267 4.112463 4.083033 16 H 1.070760 3.781665 2.399086 3.583812 3.563981 11 12 13 14 15 11 H 0.000000 12 H 2.414050 0.000000 13 H 3.042704 1.824745 0.000000 14 H 4.238778 5.841937 5.476626 0.000000 15 H 4.651229 5.239400 4.735345 2.389369 0.000000 16 H 3.448315 3.701514 2.937445 3.037865 1.821534 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 -0.455936 -0.930468 0.505016 2 6 0 0.957120 -1.093902 -0.093184 3 6 0 -1.412203 -0.198747 -0.409384 4 6 0 -2.285844 0.706451 -0.022023 5 6 0 1.786585 0.166165 -0.210295 6 6 0 1.443045 1.380932 0.160848 7 1 0 -0.851709 -1.928342 0.680506 8 1 0 -0.400128 -0.435484 1.467830 9 1 0 0.871812 -1.547208 -1.078569 10 1 0 1.511274 -1.802849 0.517569 11 1 0 -1.367760 -0.485868 -1.446278 12 1 0 -2.960966 1.173172 -0.713533 13 1 0 -2.363463 1.018874 1.003696 14 1 0 2.763358 0.009385 -0.636447 15 1 0 2.119083 2.206963 0.045202 16 1 0 0.481900 1.608771 0.574149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6986082 2.3987757 1.8687770 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 220.9223652784 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) = -231.689160172 A.U. after 9 cycles Convg = 0.2088D-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 -0.000001285 -0.000002418 0.000002978 2 6 0.000003291 0.000019210 -0.000012626 3 6 -0.000003952 0.000020161 0.000009313 4 6 0.000000413 -0.000002585 -0.000008254 5 6 -0.000007035 -0.000015835 0.000019505 6 6 -0.000015616 -0.000014271 0.000007619 7 1 0.000001914 0.000003232 -0.000006087 8 1 0.000000528 -0.000003929 -0.000001862 9 1 0.000001169 -0.000009059 0.000001446 10 1 -0.000003602 0.000002190 0.000006497 11 1 0.000003998 -0.000012845 -0.000001862 12 1 -0.000002764 0.000001325 0.000001413 13 1 0.000000740 -0.000004063 0.000000887 14 1 0.000009070 0.000008287 -0.000010100 15 1 0.000005304 0.000003458 -0.000006441 16 1 0.000007827 0.000007141 -0.000002426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020161 RMS 0.000008175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012110 RMS 0.000003982 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 6 7 8 9 10 11 12 DE= -3.50D-07 DEPred=-2.39D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.49D-02 DXMaxT set to 1.14D+00 Eigenvalues --- 0.00182 0.00226 0.00694 0.01843 0.02409 Eigenvalues --- 0.03175 0.03257 0.03548 0.03797 0.04528 Eigenvalues --- 0.04921 0.05366 0.05419 0.09680 0.09959 Eigenvalues --- 0.13314 0.13554 0.15161 0.15982 0.16004 Eigenvalues --- 0.16057 0.16270 0.16474 0.21831 0.21954 Eigenvalues --- 0.22385 0.25205 0.28411 0.31102 0.34274 Eigenvalues --- 0.35381 0.35440 0.35469 0.35766 0.36523 Eigenvalues --- 0.36638 0.36803 0.36818 0.37048 0.37283 Eigenvalues --- 0.63042 0.658871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.29165 -0.29075 -0.05953 0.05746 0.00118 Iteration 1 RMS(Cart)= 0.00079342 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91611 0.00000 -0.00001 0.00001 0.00000 2.91612 R2 2.85717 0.00000 0.00002 0.00000 0.00002 2.85719 R3 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R4 2.04853 0.00000 0.00000 0.00001 0.00001 2.04854 R5 2.85936 0.00001 0.00001 0.00002 0.00003 2.85939 R6 2.05603 0.00000 0.00001 0.00000 0.00002 2.05604 R7 2.05512 0.00000 -0.00001 0.00000 -0.00002 2.05511 R8 2.48747 0.00001 0.00004 -0.00002 0.00001 2.48748 R9 2.03491 0.00000 0.00002 -0.00002 0.00000 2.03491 R10 2.02810 0.00000 0.00000 0.00001 0.00001 2.02810 R11 2.03155 0.00000 0.00001 -0.00001 0.00000 2.03155 R12 2.48657 0.00000 0.00002 0.00000 0.00001 2.48658 R13 2.03553 0.00000 0.00000 0.00000 0.00000 2.03554 R14 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R15 2.02344 0.00000 0.00000 -0.00001 -0.00002 2.02343 A1 1.97792 0.00000 0.00005 -0.00002 0.00003 1.97795 A2 1.87398 0.00000 0.00006 -0.00001 0.00004 1.87402 A3 1.92359 0.00000 -0.00007 0.00003 -0.00005 1.92354 A4 1.88749 0.00000 -0.00003 0.00006 0.00003 1.88752 A5 1.92701 0.00000 -0.00002 -0.00002 -0.00004 1.92697 A6 1.86955 0.00000 0.00002 -0.00003 -0.00001 1.86954 A7 2.03061 0.00000 -0.00001 -0.00001 -0.00003 2.03058 A8 1.90013 0.00001 -0.00002 0.00006 0.00004 1.90017 A9 1.89435 0.00000 0.00003 0.00000 0.00003 1.89438 A10 1.89637 -0.00001 -0.00002 -0.00006 -0.00008 1.89629 A11 1.88284 0.00000 0.00002 0.00003 0.00005 1.88289 A12 1.85145 0.00000 0.00000 -0.00001 -0.00001 1.85144 A13 2.18292 0.00000 0.00000 -0.00003 -0.00003 2.18289 A14 2.01220 0.00001 0.00002 0.00004 0.00006 2.01226 A15 2.08761 0.00000 -0.00002 -0.00001 -0.00003 2.08758 A16 2.12581 0.00000 -0.00002 -0.00001 -0.00002 2.12578 A17 2.12768 0.00000 0.00003 0.00000 0.00002 2.12770 A18 2.02970 0.00000 -0.00001 0.00001 0.00000 2.02970 A19 2.21912 -0.00001 0.00000 -0.00002 -0.00002 2.21910 A20 1.98943 0.00000 0.00002 -0.00001 0.00000 1.98943 A21 2.07454 0.00000 -0.00002 0.00003 0.00001 2.07455 A22 2.11238 0.00000 -0.00002 0.00002 0.00000 2.11239 A23 2.14083 0.00000 -0.00001 -0.00002 -0.00003 2.14080 A24 2.02982 0.00000 0.00003 0.00000 0.00003 2.02985 D1 1.22509 0.00000 0.00062 -0.00001 0.00061 1.22571 D2 -0.92382 0.00000 0.00067 0.00003 0.00070 -0.92312 D3 -2.93175 0.00000 0.00067 0.00001 0.00068 -2.93107 D4 -2.97493 0.00000 0.00065 0.00005 0.00070 -2.97423 D5 1.15934 0.00000 0.00070 0.00009 0.00079 1.16014 D6 -0.84859 0.00000 0.00070 0.00007 0.00077 -0.84782 D7 -0.94428 0.00000 0.00067 0.00002 0.00069 -0.94360 D8 -3.09320 0.00000 0.00072 0.00006 0.00078 -3.09242 D9 1.18206 0.00000 0.00071 0.00004 0.00076 1.18281 D10 -2.42590 0.00000 -0.00034 -0.00024 -0.00058 -2.42648 D11 0.74826 0.00000 -0.00063 -0.00006 -0.00070 0.74756 D12 1.78188 0.00000 -0.00043 -0.00025 -0.00068 1.78120 D13 -1.32714 0.00000 -0.00072 -0.00008 -0.00079 -1.32793 D14 -0.25839 0.00000 -0.00042 -0.00024 -0.00066 -0.25905 D15 2.91577 0.00000 -0.00071 -0.00007 -0.00077 2.91500 D16 0.02001 0.00000 -0.00142 -0.00017 -0.00158 0.01842 D17 -3.13686 -0.00001 -0.00142 -0.00040 -0.00182 -3.13868 D18 2.17088 0.00000 -0.00147 -0.00015 -0.00161 2.16926 D19 -0.98599 -0.00001 -0.00148 -0.00037 -0.00185 -0.98784 D20 -2.11239 0.00000 -0.00147 -0.00017 -0.00164 -2.11403 D21 1.01393 -0.00001 -0.00147 -0.00040 -0.00188 1.01205 D22 -3.10934 0.00000 -0.00023 0.00036 0.00013 -3.10920 D23 0.03155 0.00000 -0.00011 0.00011 0.00000 0.03155 D24 -0.00162 0.00000 0.00007 0.00018 0.00025 -0.00136 D25 3.13927 0.00001 0.00019 -0.00007 0.00012 3.13940 D26 3.12468 -0.00001 -0.00001 -0.00022 -0.00022 3.12446 D27 -0.03625 0.00000 0.00022 -0.00010 0.00012 -0.03613 D28 -0.00098 0.00000 0.00000 0.00002 0.00002 -0.00095 D29 3.12128 0.00001 0.00023 0.00014 0.00037 3.12164 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002611 0.001800 NO RMS Displacement 0.000793 0.001200 YES Predicted change in Energy=-3.159152D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668205 0.833897 -0.409534 2 6 0 0.557310 0.693523 0.517664 3 6 0 -1.777099 -0.142361 -0.088134 4 6 0 -2.494451 -0.792522 -0.979982 5 6 0 1.393548 -0.555074 0.340855 6 6 0 1.201219 -1.523621 -0.528839 7 1 0 -1.057141 1.841873 -0.283426 8 1 0 -0.366744 0.735613 -1.446165 9 1 0 0.223816 0.745328 1.552006 10 1 0 1.205444 1.553655 0.366718 11 1 0 -1.988572 -0.269639 0.960026 12 1 0 -3.290371 -1.452837 -0.693089 13 1 0 -2.316631 -0.691418 -2.035390 14 1 0 2.236746 -0.615526 1.008414 15 1 0 1.869025 -2.362796 -0.579358 16 1 0 0.373647 -1.534276 -1.208193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543143 0.000000 3 C 1.511960 2.552481 0.000000 4 C 2.511140 3.710057 1.316319 0.000000 5 C 2.596758 1.513126 3.226045 4.113092 0.000000 6 C 3.011125 2.534860 3.312474 3.794208 1.315843 7 H 1.087745 2.137032 2.119825 3.080761 3.484387 8 H 1.084040 2.170776 2.145737 2.660764 2.820982 9 H 2.156660 1.088010 2.735272 4.020562 2.127488 10 H 2.152018 1.087515 3.461058 4.583380 2.117260 11 H 2.199285 2.757695 1.076829 2.071943 3.450157 12 H 3.490746 4.569183 2.091246 1.073225 4.879971 13 H 2.772599 4.086035 2.093887 1.075048 4.408011 14 H 3.542618 2.185166 4.187751 5.135102 1.077159 15 H 4.084755 3.502162 4.297192 4.654694 2.083442 16 H 2.707685 2.824076 2.796010 2.971240 2.097280 6 7 8 9 10 6 C 0.000000 7 H 4.060414 0.000000 8 H 2.898988 1.747118 0.000000 9 H 3.230071 2.492402 3.055795 0.000000 10 H 3.204944 2.371718 2.535254 1.738360 0.000000 11 H 3.736838 2.621492 3.070930 2.505047 3.725340 12 H 4.495150 4.001281 3.728812 4.714010 5.511310 13 H 3.916316 3.327650 2.487100 4.624664 4.818246 14 H 2.064001 4.307824 3.824747 2.489840 2.486102 15 H 1.073653 5.131204 3.917927 4.112160 4.083379 16 H 1.070752 3.781631 2.399418 3.582979 3.564765 11 12 13 14 15 11 H 0.000000 12 H 2.414006 0.000000 13 H 3.042702 1.824747 0.000000 14 H 4.239728 5.843392 5.477568 0.000000 15 H 4.651028 5.240260 4.736375 2.389391 0.000000 16 H 3.446819 3.700945 2.938071 3.037859 1.821547 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 -0.455869 -0.930353 0.504920 2 6 0 0.957134 -1.093855 -0.093394 3 6 0 -1.412223 -0.198613 -0.409392 4 6 0 -2.286220 0.706161 -0.021826 5 6 0 1.786924 0.166082 -0.209826 6 6 0 1.443037 1.381010 0.160490 7 1 0 -0.851672 -1.928189 0.680566 8 1 0 -0.399916 -0.435278 1.467683 9 1 0 0.871717 -1.546521 -1.079073 10 1 0 1.511096 -1.803327 0.516903 11 1 0 -1.367475 -0.485229 -1.446412 12 1 0 -2.961459 1.172823 -0.713267 13 1 0 -2.364115 1.018193 1.003989 14 1 0 2.764320 0.009004 -0.634439 15 1 0 2.119393 2.206896 0.045660 16 1 0 0.481414 1.609034 0.572556 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998153 2.3983493 1.8685352 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 220.9197769555 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) = -231.689160201 A.U. after 7 cycles Convg = 0.8667D-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 0.000001988 -0.000006787 0.000002841 2 6 -0.000002552 0.000002917 0.000001633 3 6 -0.000000278 0.000007931 0.000002634 4 6 -0.000007506 0.000004774 -0.000002293 5 6 0.000007389 0.000001293 -0.000008231 6 6 0.000002278 0.000002342 -0.000001264 7 1 -0.000001004 -0.000001507 0.000000927 8 1 0.000001543 -0.000000190 -0.000000243 9 1 -0.000002387 0.000001469 -0.000000277 10 1 0.000001937 -0.000002153 -0.000000208 11 1 0.000000023 -0.000001622 -0.000000679 12 1 0.000003461 -0.000004258 -0.000000037 13 1 0.000001368 -0.000001719 -0.000000060 14 1 -0.000002654 -0.000000645 0.000002905 15 1 -0.000001588 -0.000001225 0.000001533 16 1 -0.000002018 -0.000000620 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008231 RMS 0.000003078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005712 RMS 0.000001762 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 6 7 8 9 10 11 12 13 DE= -2.98D-08 DEPred=-3.16D-08 R= 9.44D-01 Trust test= 9.44D-01 RLast= 5.10D-03 DXMaxT set to 1.14D+00 Eigenvalues --- 0.00170 0.00224 0.00676 0.01917 0.02365 Eigenvalues --- 0.03255 0.03440 0.03564 0.03779 0.04526 Eigenvalues --- 0.04869 0.05362 0.05422 0.09685 0.09967 Eigenvalues --- 0.13347 0.13713 0.15109 0.15985 0.16005 Eigenvalues --- 0.16039 0.16268 0.16478 0.21835 0.21916 Eigenvalues --- 0.22377 0.25188 0.28420 0.31120 0.34267 Eigenvalues --- 0.35381 0.35439 0.35478 0.35785 0.36524 Eigenvalues --- 0.36647 0.36803 0.36827 0.37054 0.37300 Eigenvalues --- 0.63080 0.658431000.000001000.000001000.00000 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= 0.00000000D+00. DIIS coeffs: 0.68120 0.42406 -0.12054 -0.00244 0.01772 Iteration 1 RMS(Cart)= 0.00003826 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91612 0.00000 -0.00001 0.00000 0.00000 2.91611 R2 2.85719 0.00000 0.00000 -0.00001 0.00000 2.85719 R3 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R4 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R5 2.85939 0.00000 -0.00001 0.00001 0.00000 2.85940 R6 2.05604 0.00000 0.00000 0.00000 0.00000 2.05604 R7 2.05511 0.00000 0.00000 0.00000 0.00000 2.05511 R8 2.48748 0.00000 0.00001 0.00000 0.00000 2.48749 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R11 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R12 2.48658 0.00000 0.00000 0.00000 0.00000 2.48658 R13 2.03554 0.00000 0.00000 0.00000 0.00000 2.03554 R14 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R15 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 A1 1.97795 0.00000 0.00000 0.00001 0.00001 1.97796 A2 1.87402 0.00000 0.00001 -0.00001 0.00000 1.87402 A3 1.92354 0.00000 -0.00001 0.00001 -0.00001 1.92353 A4 1.88752 0.00000 -0.00002 0.00000 -0.00001 1.88751 A5 1.92697 0.00000 0.00001 0.00000 0.00000 1.92697 A6 1.86954 0.00000 0.00001 -0.00001 0.00000 1.86954 A7 2.03058 0.00000 0.00000 -0.00001 -0.00001 2.03057 A8 1.90017 0.00000 -0.00002 0.00001 -0.00001 1.90016 A9 1.89438 0.00000 0.00000 0.00001 0.00001 1.89439 A10 1.89629 0.00000 0.00002 -0.00001 0.00002 1.89630 A11 1.88289 0.00000 -0.00001 -0.00001 -0.00001 1.88288 A12 1.85144 0.00000 0.00000 0.00000 0.00001 1.85144 A13 2.18289 0.00000 0.00001 -0.00001 0.00000 2.18289 A14 2.01226 0.00000 -0.00001 0.00002 0.00001 2.01227 A15 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 A16 2.12578 0.00000 0.00000 0.00000 0.00000 2.12578 A17 2.12770 0.00000 0.00000 0.00000 0.00000 2.12770 A18 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A19 2.21910 0.00000 0.00000 -0.00001 -0.00001 2.21910 A20 1.98943 0.00000 0.00001 -0.00001 0.00000 1.98943 A21 2.07455 0.00000 -0.00001 0.00002 0.00001 2.07456 A22 2.11239 0.00000 0.00000 0.00001 0.00000 2.11239 A23 2.14080 0.00000 0.00000 -0.00001 0.00000 2.14080 A24 2.02985 0.00000 0.00000 0.00000 0.00000 2.02985 D1 1.22571 0.00000 0.00002 -0.00001 0.00000 1.22571 D2 -0.92312 0.00000 0.00000 -0.00001 0.00000 -0.92312 D3 -2.93107 0.00000 0.00001 -0.00002 -0.00001 -2.93108 D4 -2.97423 0.00000 0.00001 -0.00001 0.00000 -2.97423 D5 1.16014 0.00000 -0.00001 0.00000 -0.00001 1.16012 D6 -0.84782 0.00000 0.00000 -0.00002 -0.00002 -0.84784 D7 -0.94360 0.00000 0.00002 -0.00002 -0.00001 -0.94360 D8 -3.09242 0.00000 0.00000 -0.00002 -0.00001 -3.09243 D9 1.18281 0.00000 0.00001 -0.00003 -0.00002 1.18279 D10 -2.42648 0.00000 0.00000 -0.00001 -0.00002 -2.42650 D11 0.74756 0.00000 -0.00005 -0.00003 -0.00008 0.74748 D12 1.78120 0.00000 0.00000 -0.00001 -0.00001 1.78119 D13 -1.32793 0.00000 -0.00006 -0.00002 -0.00008 -1.32802 D14 -0.25905 0.00000 -0.00001 0.00000 -0.00001 -0.25906 D15 2.91500 0.00000 -0.00006 -0.00001 -0.00008 2.91492 D16 0.01842 0.00000 0.00002 -0.00003 0.00000 0.01842 D17 -3.13868 0.00000 0.00011 -0.00001 0.00010 -3.13859 D18 2.16926 0.00000 0.00002 -0.00002 -0.00001 2.16925 D19 -0.98784 0.00000 0.00010 -0.00001 0.00009 -0.98775 D20 -2.11403 0.00000 0.00003 -0.00003 0.00000 -2.11403 D21 1.01205 0.00000 0.00011 -0.00002 0.00010 1.01215 D22 -3.10920 -0.00001 -0.00011 -0.00002 -0.00014 -3.10934 D23 0.03155 0.00000 -0.00004 0.00004 0.00000 0.03155 D24 -0.00136 0.00000 -0.00006 -0.00001 -0.00007 -0.00143 D25 3.13940 0.00000 0.00002 0.00005 0.00007 3.13947 D26 3.12446 0.00000 0.00008 0.00000 0.00008 3.12454 D27 -0.03613 0.00000 0.00003 -0.00002 0.00002 -0.03611 D28 -0.00095 0.00000 0.00000 -0.00001 -0.00002 -0.00097 D29 3.12164 0.00000 -0.00005 -0.00003 -0.00008 3.12156 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000130 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.759997D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,3) 1.512 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,8) 1.084 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5131 -DE/DX = 0.0 ! ! R6 R(2,9) 1.088 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0875 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3163 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0732 -DE/DX = 0.0 ! ! R11 R(4,13) 1.075 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3158 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0772 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0737 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3281 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.3735 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.2108 -DE/DX = 0.0 ! ! A4 A(3,1,7) 108.1468 -DE/DX = 0.0 ! ! A5 A(3,1,8) 110.4072 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.1165 -DE/DX = 0.0 ! ! A7 A(1,2,5) 116.3438 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.8719 -DE/DX = 0.0 ! ! A9 A(1,2,10) 108.5397 -DE/DX = 0.0 ! ! A10 A(5,2,9) 108.6493 -DE/DX = 0.0 ! ! A11 A(5,2,10) 107.8819 -DE/DX = 0.0 ! ! A12 A(9,2,10) 106.0795 -DE/DX = 0.0 ! ! A13 A(1,3,4) 125.0706 -DE/DX = 0.0 ! ! A14 A(1,3,11) 115.294 -DE/DX = 0.0 ! ! A15 A(4,3,11) 119.6097 -DE/DX = 0.0 ! ! A16 A(3,4,12) 121.7984 -DE/DX = 0.0 ! ! A17 A(3,4,13) 121.9083 -DE/DX = 0.0 ! ! A18 A(12,4,13) 116.2933 -DE/DX = 0.0 ! ! A19 A(2,5,6) 127.1452 -DE/DX = 0.0 ! ! A20 A(2,5,14) 113.9859 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.8632 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.0309 -DE/DX = 0.0 ! ! A23 A(5,6,16) 122.6589 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.3019 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 70.2277 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -52.8908 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -167.9381 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -170.4106 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 66.4708 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -48.5764 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) -54.064 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -177.1826 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 67.7701 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) -139.0272 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) 42.8323 -DE/DX = 0.0 ! ! D12 D(7,1,3,4) 102.0554 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) -76.0851 -DE/DX = 0.0 ! ! D14 D(8,1,3,4) -14.8423 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) 167.0172 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) 1.0554 -DE/DX = 0.0 ! ! D17 D(1,2,5,14) -179.8332 -DE/DX = 0.0 ! ! D18 D(9,2,5,6) 124.2896 -DE/DX = 0.0 ! ! D19 D(9,2,5,14) -56.599 -DE/DX = 0.0 ! ! D20 D(10,2,5,6) -121.125 -DE/DX = 0.0 ! ! D21 D(10,2,5,14) 57.9864 -DE/DX = 0.0 ! ! D22 D(1,3,4,12) -178.1443 -DE/DX = 0.0 ! ! D23 D(1,3,4,13) 1.8079 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) -0.078 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) 179.8741 -DE/DX = 0.0 ! ! D26 D(2,5,6,15) 179.0184 -DE/DX = 0.0 ! ! D27 D(2,5,6,16) -2.07 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -0.0546 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 178.857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668205 0.833897 -0.409534 2 6 0 0.557310 0.693523 0.517664 3 6 0 -1.777099 -0.142361 -0.088134 4 6 0 -2.494451 -0.792522 -0.979982 5 6 0 1.393548 -0.555074 0.340855 6 6 0 1.201219 -1.523621 -0.528839 7 1 0 -1.057141 1.841873 -0.283426 8 1 0 -0.366744 0.735613 -1.446165 9 1 0 0.223816 0.745328 1.552006 10 1 0 1.205444 1.553655 0.366718 11 1 0 -1.988572 -0.269639 0.960026 12 1 0 -3.290371 -1.452837 -0.693089 13 1 0 -2.316631 -0.691418 -2.035390 14 1 0 2.236746 -0.615526 1.008414 15 1 0 1.869025 -2.362796 -0.579358 16 1 0 0.373647 -1.534276 -1.208193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543143 0.000000 3 C 1.511960 2.552481 0.000000 4 C 2.511140 3.710057 1.316319 0.000000 5 C 2.596758 1.513126 3.226045 4.113092 0.000000 6 C 3.011125 2.534860 3.312474 3.794208 1.315843 7 H 1.087745 2.137032 2.119825 3.080761 3.484387 8 H 1.084040 2.170776 2.145737 2.660764 2.820982 9 H 2.156660 1.088010 2.735272 4.020562 2.127488 10 H 2.152018 1.087515 3.461058 4.583380 2.117260 11 H 2.199285 2.757695 1.076829 2.071943 3.450157 12 H 3.490746 4.569183 2.091246 1.073225 4.879971 13 H 2.772599 4.086035 2.093887 1.075048 4.408011 14 H 3.542618 2.185166 4.187751 5.135102 1.077159 15 H 4.084755 3.502162 4.297192 4.654694 2.083442 16 H 2.707685 2.824076 2.796010 2.971240 2.097280 6 7 8 9 10 6 C 0.000000 7 H 4.060414 0.000000 8 H 2.898988 1.747118 0.000000 9 H 3.230071 2.492402 3.055795 0.000000 10 H 3.204944 2.371718 2.535254 1.738360 0.000000 11 H 3.736838 2.621492 3.070930 2.505047 3.725340 12 H 4.495150 4.001281 3.728812 4.714010 5.511310 13 H 3.916316 3.327650 2.487100 4.624664 4.818246 14 H 2.064001 4.307824 3.824747 2.489840 2.486102 15 H 1.073653 5.131204 3.917927 4.112160 4.083379 16 H 1.070752 3.781631 2.399418 3.582979 3.564765 11 12 13 14 15 11 H 0.000000 12 H 2.414006 0.000000 13 H 3.042702 1.824747 0.000000 14 H 4.239728 5.843392 5.477568 0.000000 15 H 4.651028 5.240260 4.736375 2.389391 0.000000 16 H 3.446819 3.700945 2.938071 3.037859 1.821547 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 -0.455869 -0.930353 0.504920 2 6 0 0.957134 -1.093855 -0.093394 3 6 0 -1.412223 -0.198613 -0.409392 4 6 0 -2.286220 0.706161 -0.021826 5 6 0 1.786924 0.166082 -0.209826 6 6 0 1.443037 1.381010 0.160490 7 1 0 -0.851672 -1.928189 0.680566 8 1 0 -0.399916 -0.435278 1.467683 9 1 0 0.871717 -1.546521 -1.079073 10 1 0 1.511096 -1.803327 0.516903 11 1 0 -1.367475 -0.485229 -1.446412 12 1 0 -2.961459 1.172823 -0.713267 13 1 0 -2.364115 1.018193 1.003989 14 1 0 2.764320 0.009004 -0.634439 15 1 0 2.119393 2.206896 0.045660 16 1 0 0.481414 1.609034 0.572556 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6998153 2.3983493 1.8685352 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34767 0.35551 0.36304 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50952 0.52382 Alpha virt. eigenvalues -- 0.59568 0.61771 0.87419 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97486 1.02560 1.02892 1.05968 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29959 1.34394 1.34918 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39579 1.41214 1.43921 Alpha virt. eigenvalues -- 1.45568 1.48264 1.57862 1.63413 1.67195 Alpha virt. eigenvalues -- 1.73035 1.77555 2.02163 2.05144 2.26909 Alpha virt. eigenvalues -- 2.57191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445798 0.254145 0.264608 -0.079094 -0.071125 -0.002009 2 C 0.254145 5.439361 -0.084698 0.001827 0.263885 -0.069260 3 C 0.264608 -0.084698 5.271390 0.546561 0.004362 -0.003296 4 C -0.079094 0.001827 0.546561 5.197727 0.000093 -0.001602 5 C -0.071125 0.263885 0.004362 0.000093 5.253994 0.547559 6 C -0.002009 -0.069260 -0.003296 -0.001602 0.547559 5.207959 7 H 0.388919 -0.046787 -0.050414 -0.000594 0.003429 -0.000061 8 H 0.390943 -0.039263 -0.049046 0.001949 -0.001168 0.001617 9 H -0.043153 0.382863 -0.002435 0.000102 -0.049254 0.001095 10 H -0.040386 0.388653 0.003671 -0.000045 -0.050226 0.000786 11 H -0.040464 -0.000977 0.398271 -0.039814 0.000289 -0.000007 12 H 0.002574 -0.000067 -0.050907 0.396763 0.000000 0.000009 13 H -0.001588 0.000025 -0.055823 0.400340 -0.000004 -0.000025 14 H 0.002197 -0.042548 -0.000058 0.000000 0.404303 -0.045007 15 H -0.000003 0.002569 0.000031 0.000015 -0.052785 0.396976 16 H -0.001657 -0.003629 0.001550 0.002509 -0.048624 0.394868 7 8 9 10 11 12 1 C 0.388919 0.390943 -0.043153 -0.040386 -0.040464 0.002574 2 C -0.046787 -0.039263 0.382863 0.388653 -0.000977 -0.000067 3 C -0.050414 -0.049046 -0.002435 0.003671 0.398271 -0.050907 4 C -0.000594 0.001949 0.000102 -0.000045 -0.039814 0.396763 5 C 0.003429 -0.001168 -0.049254 -0.050226 0.000289 0.000000 6 C -0.000061 0.001617 0.001095 0.000786 -0.000007 0.000009 7 H 0.501114 -0.023217 -0.000898 -0.002449 0.000518 -0.000071 8 H -0.023217 0.491471 0.003138 -0.001614 0.002112 0.000043 9 H -0.000898 0.003138 0.519208 -0.029127 0.002456 0.000000 10 H -0.002449 -0.001614 -0.029127 0.507676 -0.000016 0.000000 11 H 0.000518 0.002112 0.002456 -0.000016 0.456242 -0.002193 12 H -0.000071 0.000043 0.000000 0.000000 -0.002193 0.465351 13 H 0.000127 0.002022 0.000003 0.000000 0.002297 -0.021718 14 H -0.000030 0.000004 -0.000601 -0.000553 -0.000009 0.000000 15 H 0.000000 -0.000025 -0.000053 -0.000055 0.000000 0.000000 16 H 0.000124 0.000411 0.000062 0.000054 0.000087 0.000011 13 14 15 16 1 C -0.001588 0.002197 -0.000003 -0.001657 2 C 0.000025 -0.042548 0.002569 -0.003629 3 C -0.055823 -0.000058 0.000031 0.001550 4 C 0.400340 0.000000 0.000015 0.002509 5 C -0.000004 0.404303 -0.052785 -0.048624 6 C -0.000025 -0.045007 0.396976 0.394868 7 H 0.000127 -0.000030 0.000000 0.000124 8 H 0.002022 0.000004 -0.000025 0.000411 9 H 0.000003 -0.000601 -0.000053 0.000062 10 H 0.000000 -0.000553 -0.000055 0.000054 11 H 0.002297 -0.000009 0.000000 0.000087 12 H -0.021718 0.000000 0.000000 0.000011 13 H 0.472050 0.000000 0.000000 0.000276 14 H 0.000000 0.466376 -0.002799 0.002184 15 H 0.000000 -0.002799 0.469748 -0.021076 16 H 0.000276 0.002184 -0.021076 0.450780 Mulliken atomic charges: 1 1 C -0.469706 2 C -0.446098 3 C -0.193767 4 C -0.426735 5 C -0.204728 6 C -0.429602 7 H 0.230289 8 H 0.220623 9 H 0.216592 10 H 0.223630 11 H 0.221207 12 H 0.210202 13 H 0.202019 14 H 0.216543 15 H 0.207458 16 H 0.222071 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018793 2 C -0.005876 3 C 0.027440 4 C -0.014514 5 C 0.011816 6 C -0.000073 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5199 Z= -0.0290 Tot= 0.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0978 YY= -37.8973 ZZ= -38.9862 XY= -1.4896 XZ= -0.7024 YZ= 0.9622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4374 YY= 0.7632 ZZ= -0.3258 XY= -1.4896 XZ= -0.7024 YZ= 0.9622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2935 YYY= 0.1504 ZZZ= -0.6325 XYY= 1.6973 XXY= 5.1654 XXZ= -4.5765 XZZ= -4.3007 YZZ= -1.6718 YYZ= 1.5575 XYZ= -0.5757 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4521 YYYY= -260.9202 ZZZZ= -88.6439 XXXY= -16.2461 XXXZ= -5.1075 YYYX= 5.9776 YYYZ= 0.4080 ZZZX= -0.1246 ZZZY= 3.3088 XXYY= -137.9801 XXZZ= -116.5526 YYZZ= -60.3669 XXYZ= -2.5626 YYXZ= 0.1679 ZZXY= -5.1088 N-N= 2.209197769555D+02 E-N=-9.800686436999D+02 KE= 2.312718795962D+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 6||0,1|C,-0.6682052626,0.833896 975,-0.4095339749|C,0.5573102849,0.693522833,0.5176638362|C,-1.7770993 349,-0.1423605655,-0.0881342431|C,-2.4944509659,-0.7925224108,-0.97998 20241|C,1.3935479398,-0.5550740419,0.3408551266|C,1.2012191311,-1.5236 208574,-0.5288394381|H,-1.0571409838,1.841872502,-0.2834256882|H,-0.36 67435367,0.7356129171,-1.4461647376|H,0.2238156116,0.7453275829,1.5520 057926|H,1.2054443398,1.5536547377,0.3667179717|H,-1.9885722385,-0.269 639497,0.9600255312|H,-3.2903713042,-1.4528371566,-0.6930888568|H,-2.3 166313907,-0.6914182471,-2.0353898612|H,2.2367457452,-0.6155260675,1.0 08414236|H,1.8690249246,-2.3627957119,-0.579358231|H,0.3736472502,-1.5 34276382,-1.2081929993||Version=IA32W-G09RevA.02|State=1-A|HF=-231.689 1602|RMSD=8.667e-009|RMSF=3.078e-006|Dipole=0.036946,0.1825837,0.09897 14|Quadrupole=-0.6382456,-0.1254787,0.7637243,0.6400495,0.6951398,0.92 63436|PG=C01 [X(C6H10)]||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 19:48:33 2009.