Entering Link 1 = C:\G09W\l1.exe PID= 4816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\1_5_hexadiene_gauche3\1_5_hexadiene_g auche3_HF_3_21G_opt.chk -------------- # opt hf/3-21g -------------- 1/18=20,19=15,38=1/1,3; 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; -------------------------------------------- 1-5 hexadiene HF gauche 3 3-21G optimisation -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.16223 -1.20629 -4.45418 H 1.51364 -0.81511 -3.5223 H 1.85081 -1.65303 -5.14061 C -1.14599 -0.49297 -3.7771 C -1.82181 0.71954 -4.44396 H -1.89108 -1.20993 -3.50194 H -0.61992 -0.17172 -2.90248 H -2.5019 1.17317 -3.7536 H -1.0757 1.43136 -4.72949 C -2.59265 0.25465 -5.69348 C -2.28261 0.76536 -6.90988 H -3.37302 -0.47158 -5.60124 H -1.50224 1.4916 -7.00211 H -2.81819 0.44236 -7.77805 C -0.15496 -1.13593 -4.76504 H -0.50636 -1.52712 -5.69691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 60.66 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -179.34 estimate D2E/DX2 ! ! D7 D(6,4,5,10) -59.34 estimate D2E/DX2 ! ! D8 D(7,4,5,8) -59.34 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 60.66 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -179.34 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -179.34 estimate D2E/DX2 ! ! D12 D(15,4,5,9) -59.34 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 60.66 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 119.34 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -60.66 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -120.66 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 59.34 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -0.66 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 179.34 estimate D2E/DX2 ! ! D20 D(4,5,10,11) -120.82 estimate D2E/DX2 ! ! D21 D(4,5,10,12) 59.18 estimate D2E/DX2 ! ! D22 D(8,5,10,11) 119.18 estimate D2E/DX2 ! ! D23 D(8,5,10,12) -60.82 estimate D2E/DX2 ! ! D24 D(9,5,10,11) -0.82 estimate D2E/DX2 ! ! D25 D(9,5,10,12) 179.18 estimate D2E/DX2 ! ! D26 D(5,10,11,13) 0.0002 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -179.9998 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162230 -1.206294 -4.454176 2 1 0 1.513638 -0.815108 -3.522303 3 1 0 1.850809 -1.653031 -5.140605 4 6 0 -1.145994 -0.492966 -3.777095 5 6 0 -1.821813 0.719535 -4.443961 6 1 0 -1.891081 -1.209928 -3.501939 7 1 0 -0.619924 -0.171720 -2.902481 8 1 0 -2.501902 1.173165 -3.753601 9 1 0 -1.075705 1.431361 -4.729491 10 6 0 -2.592648 0.254651 -5.693480 11 6 0 -2.282614 0.765362 -6.909876 12 1 0 -3.373015 -0.471585 -5.601244 13 1 0 -1.502245 1.491597 -7.002112 14 1 0 -2.818194 0.442358 -7.778048 15 6 0 -0.154956 -1.135933 -4.765041 16 1 0 -0.506363 -1.527116 -5.696914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 C 3.551540 3.785474 4.427475 1.540000 0.000000 6 H 3.198356 3.427595 4.108930 1.070000 2.148263 7 H 2.579569 2.313053 3.648014 1.070000 2.148263 8 H 4.424760 4.486791 5.371896 2.148263 1.070000 9 H 3.470069 3.634367 4.271647 2.148263 1.070000 10 C 4.215370 4.766548 4.867158 2.514809 1.540000 11 C 4.667424 5.327764 5.105304 3.562248 2.509019 12 H 4.735400 5.321596 5.375532 2.878819 2.272510 13 H 4.568372 5.150292 4.959522 3.803438 2.691159 14 H 5.441504 6.201400 5.757287 4.436069 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 3.052261 2.425200 2.272510 2.889246 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 2.472968 2.464744 0.000000 9 H 3.024588 2.472968 1.747303 0.000000 10 C 2.727644 3.444286 2.148263 2.148263 0.000000 11 C 3.958422 4.438680 3.190057 2.579585 1.355200 12 H 2.673642 3.866879 2.622561 3.107859 1.070000 13 H 4.438541 4.511329 3.413728 2.313086 2.105120 14 H 4.677040 5.383367 4.102474 3.648026 2.105120 15 C 2.148263 2.148263 3.444286 2.727644 2.956022 16 H 2.614569 3.107870 3.879454 3.164276 2.743591 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 3.052261 0.000000 14 H 1.070000 2.425200 1.853294 0.000000 15 C 3.569618 3.390649 3.704536 4.319960 0.000000 16 H 3.143533 3.056304 3.436270 3.681645 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.457777 -0.728980 0.210929 2 1 0 -2.999235 0.011897 0.761224 3 1 0 -2.849845 -1.720366 0.119627 4 6 0 -0.711140 1.015155 -0.238993 5 6 0 0.653222 0.964015 0.473398 6 1 0 -0.589298 1.441597 -1.212750 7 1 0 -1.388880 1.615630 0.331092 8 1 0 1.039967 1.956492 0.574972 9 1 0 0.533309 0.527013 1.442702 10 6 0 1.633545 0.113407 -0.355476 11 6 0 2.202340 -0.989183 0.189808 12 1 0 1.865585 0.392950 -1.361911 13 1 0 1.970298 -1.268728 1.196243 14 1 0 2.883474 -1.580190 -0.386097 15 6 0 -1.275425 -0.411700 -0.370401 16 1 0 -0.733965 -1.152578 -0.920693 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5026673 2.0449493 1.7307357 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9011847514 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.683882374 A.U. after 12 cycles Convg = 0.3658D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17857 -11.17309 -11.16590 -11.16560 -11.16143 Alpha occ. eigenvalues -- -11.15652 -1.09542 -1.03674 -0.97083 -0.85772 Alpha occ. eigenvalues -- -0.77053 -0.74984 -0.65252 -0.63262 -0.59528 Alpha occ. eigenvalues -- -0.59344 -0.55031 -0.52509 -0.50729 -0.47612 Alpha occ. eigenvalues -- -0.46509 -0.35722 -0.34716 Alpha virt. eigenvalues -- 0.17987 0.18765 0.29241 0.29869 0.30568 Alpha virt. eigenvalues -- 0.31406 0.32874 0.36473 0.36869 0.37393 Alpha virt. eigenvalues -- 0.38329 0.39037 0.43805 0.48817 0.51029 Alpha virt. eigenvalues -- 0.57827 0.58514 0.86922 0.89448 0.94958 Alpha virt. eigenvalues -- 0.95688 0.97189 1.01828 1.01942 1.02801 Alpha virt. eigenvalues -- 1.08771 1.09596 1.09934 1.10067 1.13980 Alpha virt. eigenvalues -- 1.17115 1.19489 1.29858 1.32523 1.35473 Alpha virt. eigenvalues -- 1.36056 1.39149 1.40063 1.40244 1.44343 Alpha virt. eigenvalues -- 1.45587 1.49731 1.59570 1.64376 1.65642 Alpha virt. eigenvalues -- 1.76164 1.77827 2.00243 2.10782 2.30740 Alpha virt. eigenvalues -- 2.48560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215718 0.399588 0.394238 -0.084887 0.001522 0.001014 2 H 0.399588 0.466965 -0.019127 -0.001910 0.000028 0.000102 3 H 0.394238 -0.019127 0.466422 0.002697 -0.000077 -0.000064 4 C -0.084887 -0.001910 0.002697 5.461617 0.236559 0.383998 5 C 0.001522 0.000028 -0.000077 0.236559 5.452017 -0.048378 6 H 0.001014 0.000102 -0.000064 0.383998 -0.048378 0.508498 7 H 0.000861 0.002246 0.000089 0.394751 -0.040012 -0.021811 8 H -0.000045 -0.000002 0.000001 -0.045541 0.385298 -0.000941 9 H 0.001075 0.000057 -0.000011 -0.043058 0.390722 0.003292 10 C 0.000149 -0.000004 0.000000 -0.095528 0.282680 -0.001481 11 C 0.000068 -0.000001 0.000000 0.001163 -0.084161 0.000108 12 H -0.000001 0.000000 0.000000 -0.000099 -0.031846 0.001494 13 H 0.000006 0.000000 0.000000 0.000032 -0.001897 0.000003 14 H 0.000001 0.000000 0.000000 -0.000085 0.002685 0.000002 15 C 0.533940 -0.053915 -0.051631 0.280740 -0.097055 -0.046970 16 H -0.037344 0.001898 -0.001142 -0.031230 -0.001391 0.000122 7 8 9 10 11 12 1 C 0.000861 -0.000045 0.001075 0.000149 0.000068 -0.000001 2 H 0.002246 -0.000002 0.000057 -0.000004 -0.000001 0.000000 3 H 0.000089 0.000001 -0.000011 0.000000 0.000000 0.000000 4 C 0.394751 -0.045541 -0.043058 -0.095528 0.001163 -0.000099 5 C -0.040012 0.385298 0.390722 0.282680 -0.084161 -0.031846 6 H -0.021811 -0.000941 0.003292 -0.001481 0.000108 0.001494 7 H 0.483975 -0.001569 -0.001186 0.003882 -0.000065 -0.000025 8 H -0.001569 0.499981 -0.021282 -0.045829 0.001032 -0.000110 9 H -0.001186 -0.021282 0.482512 -0.046496 0.001135 0.001709 10 C 0.003882 -0.045829 -0.046496 5.306175 0.532847 0.396859 11 C -0.000065 0.001032 0.001135 0.532847 5.212005 -0.038867 12 H -0.000025 -0.000110 0.001709 0.396859 -0.038867 0.447121 13 H -0.000001 0.000089 0.002157 -0.052947 0.399346 0.001962 14 H 0.000001 -0.000061 0.000098 -0.052057 0.393432 -0.001200 15 C -0.045892 0.004372 0.000147 -0.005765 -0.000164 0.000173 16 H 0.001645 0.000016 0.000245 0.004453 0.001564 0.000066 13 14 15 16 1 C 0.000006 0.000001 0.533940 -0.037344 2 H 0.000000 0.000000 -0.053915 0.001898 3 H 0.000000 0.000000 -0.051631 -0.001142 4 C 0.000032 -0.000085 0.280740 -0.031230 5 C -0.001897 0.002685 -0.097055 -0.001391 6 H 0.000003 0.000002 -0.046970 0.000122 7 H -0.000001 0.000001 -0.045892 0.001645 8 H 0.000089 -0.000061 0.004372 0.000016 9 H 0.002157 0.000098 0.000147 0.000245 10 C -0.052947 -0.052057 -0.005765 0.004453 11 C 0.399346 0.393432 -0.000164 0.001564 12 H 0.001962 -0.001200 0.000173 0.000066 13 H 0.457925 -0.018672 0.000094 0.000017 14 H -0.018672 0.466258 0.000009 0.000047 15 C 0.000094 0.000009 5.301685 0.394000 16 H 0.000017 0.000047 0.394000 0.429537 Mulliken atomic charges: 1 1 C -0.425903 2 H 0.204074 3 H 0.208605 4 C -0.459220 5 C -0.446693 6 H 0.221013 7 H 0.223110 8 H 0.224591 9 H 0.228885 10 C -0.226938 11 C -0.419444 12 H 0.222765 13 H 0.211885 14 H 0.209542 15 C -0.213768 16 H 0.237496 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013224 4 C -0.015097 5 C 0.006783 10 C -0.004173 11 C 0.001983 15 C 0.023728 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 749.6151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1691 Y= 0.3209 Z= -0.0861 Tot= 0.3729 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7894 YY= -37.6210 ZZ= -38.5514 XY= -0.9470 XZ= -2.2165 YZ= 0.1788 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8022 YY= 1.3663 ZZ= 0.4359 XY= -0.9470 XZ= -2.2165 YZ= 0.1788 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1079 YYY= -0.1545 ZZZ= -0.1604 XYY= -0.4469 XXY= -4.5803 XXZ= 1.6597 XZZ= 4.2269 YZZ= 0.7245 YYZ= -0.4062 XYZ= -1.7939 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -736.5508 YYYY= -223.5385 ZZZZ= -93.1252 XXXY= -10.9471 XXXZ= -28.5203 YYYX= 3.4320 YYYZ= 2.5440 ZZZX= -3.0276 ZZZY= -2.4539 XXYY= -143.4008 XXZZ= -136.7315 YYZZ= -53.2627 XXYZ= 2.2837 YYXZ= -0.0632 ZZXY= -3.7797 N-N= 2.179011847514D+02 E-N=-9.739234896384D+02 KE= 2.311220285948D+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 -0.050911127 0.000364606 -0.018086438 2 1 0.005389854 -0.000748875 0.000630304 3 1 0.005378617 0.000350588 0.001809227 4 6 0.011213533 -0.002781750 -0.027338600 5 6 -0.016016815 -0.022386389 -0.013988874 6 1 -0.008029063 -0.006882622 0.004814567 7 1 0.004788172 -0.000147227 0.008533963 8 1 -0.006814194 0.006318843 0.007489268 9 1 0.004888517 0.006509550 -0.002287025 10 6 0.025445020 0.038432684 -0.035679290 11 6 -0.017718123 -0.024553173 0.044499909 12 1 -0.001711916 -0.002300926 0.004741559 13 1 0.000450549 0.001341936 -0.004744841 14 1 0.001891737 0.002436504 -0.004896602 15 6 0.046002194 0.002841716 0.034404509 16 1 -0.004246954 0.001204536 0.000098364 ------------------------------------------------------------------- Cartesian Forces: Max 0.050911127 RMS 0.017660725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042634760 RMS 0.009238368 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.56221692D-02 EMin= 2.36824101D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07956963 RMS(Int)= 0.00173297 Iteration 2 RMS(Cart)= 0.00297168 RMS(Int)= 0.00018498 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00018495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00205 0.00000 0.00527 0.00527 2.02728 R2 2.02201 0.00215 0.00000 0.00555 0.00555 2.02756 R3 2.56096 -0.04260 0.00000 -0.07678 -0.07678 2.48418 R4 2.91018 0.01088 0.00000 0.03617 0.03617 2.94634 R5 2.02201 0.01144 0.00000 0.02949 0.02949 2.05150 R6 2.02201 0.00929 0.00000 0.02394 0.02394 2.04594 R7 2.91018 -0.01273 0.00000 -0.04233 -0.04233 2.86785 R8 2.02201 0.01184 0.00000 0.03053 0.03053 2.05253 R9 2.02201 0.00835 0.00000 0.02152 0.02152 2.04353 R10 2.91018 -0.01200 0.00000 -0.03989 -0.03989 2.87029 R11 2.56096 -0.04263 0.00000 -0.07683 -0.07683 2.48413 R12 2.02201 0.00322 0.00000 0.00830 0.00830 2.03030 R13 2.02201 0.00165 0.00000 0.00425 0.00425 2.02626 R14 2.02201 0.00229 0.00000 0.00590 0.00590 2.02791 R15 2.02201 0.00087 0.00000 0.00224 0.00224 2.02425 A1 2.09440 -0.00696 0.00000 -0.03965 -0.03965 2.05474 A2 2.09440 0.00331 0.00000 0.01884 0.01884 2.11323 A3 2.09440 0.00365 0.00000 0.02081 0.02081 2.11520 A4 1.91063 -0.00347 0.00000 -0.00883 -0.00942 1.90121 A5 1.91063 -0.00075 0.00000 0.00256 0.00286 1.91350 A6 1.91063 0.01091 0.00000 0.05328 0.05299 1.96362 A7 1.91063 0.00015 0.00000 -0.02243 -0.02259 1.88804 A8 1.91063 -0.00139 0.00000 0.00702 0.00655 1.91719 A9 1.91063 -0.00545 0.00000 -0.03159 -0.03181 1.87882 A10 1.91063 -0.00289 0.00000 -0.01070 -0.01059 1.90005 A11 1.91063 -0.00252 0.00000 -0.00289 -0.00322 1.90741 A12 1.91063 0.01213 0.00000 0.05766 0.05746 1.96810 A13 1.91063 0.00079 0.00000 -0.01697 -0.01725 1.89339 A14 1.91063 -0.00413 0.00000 -0.01923 -0.01932 1.89131 A15 1.91063 -0.00338 0.00000 -0.00787 -0.00841 1.90222 A16 2.09440 0.01598 0.00000 0.06780 0.06780 2.16219 A17 2.09440 -0.01255 0.00000 -0.05986 -0.05986 2.03454 A18 2.09440 -0.00343 0.00000 -0.00794 -0.00794 2.08645 A19 2.09440 0.00271 0.00000 0.01545 0.01545 2.10984 A20 2.09440 0.00401 0.00000 0.02286 0.02286 2.11725 A21 2.09440 -0.00673 0.00000 -0.03831 -0.03831 2.05609 A22 2.09440 0.01356 0.00000 0.05755 0.05749 2.15188 A23 2.09440 -0.00242 0.00000 -0.00396 -0.00402 2.09037 A24 2.09440 -0.01114 0.00000 -0.05359 -0.05365 2.04075 D1 0.00000 0.00040 0.00000 0.01311 0.01327 0.01327 D2 3.14159 -0.00017 0.00000 -0.00756 -0.00772 3.13387 D3 3.14159 0.00058 0.00000 0.01726 0.01743 -3.12416 D4 0.00000 0.00001 0.00000 -0.00340 -0.00357 -0.00357 D5 1.05872 -0.00014 0.00000 0.02382 0.02381 1.08252 D6 -3.13007 -0.00249 0.00000 -0.00528 -0.00539 -3.13546 D7 -1.03568 -0.00074 0.00000 0.01862 0.01868 -1.01700 D8 -1.03568 0.00226 0.00000 0.05514 0.05526 -0.98042 D9 1.05872 -0.00009 0.00000 0.02603 0.02606 1.08478 D10 -3.13007 0.00166 0.00000 0.04994 0.05013 -3.07995 D11 -3.13007 0.00270 0.00000 0.05964 0.05956 -3.07052 D12 -1.03568 0.00036 0.00000 0.03054 0.03036 -1.00532 D13 1.05872 0.00211 0.00000 0.05444 0.05442 1.11314 D14 2.08288 -0.00011 0.00000 -0.01963 -0.01994 2.06293 D15 -1.05872 0.00046 0.00000 0.00104 0.00050 -1.05822 D16 -2.10591 0.00146 0.00000 0.00648 0.00673 -2.09918 D17 1.03568 0.00204 0.00000 0.02715 0.02718 1.06285 D18 -0.01152 -0.00254 0.00000 -0.03604 -0.03564 -0.04716 D19 3.13007 -0.00197 0.00000 -0.01537 -0.01520 3.11487 D20 -2.10871 -0.00017 0.00000 0.00112 0.00099 -2.10772 D21 1.03289 -0.00026 0.00000 -0.00225 -0.00235 1.03054 D22 2.08008 -0.00152 0.00000 -0.00931 -0.00915 2.07093 D23 -1.06151 -0.00162 0.00000 -0.01268 -0.01249 -1.07400 D24 -0.01431 0.00210 0.00000 0.02807 0.02799 0.01368 D25 3.12728 0.00201 0.00000 0.02470 0.02466 -3.13124 D26 0.00000 -0.00007 0.00000 -0.00228 -0.00230 -0.00230 D27 3.14159 -0.00018 0.00000 -0.00477 -0.00480 3.13679 D28 -3.14159 0.00002 0.00000 0.00109 0.00112 -3.14047 D29 0.00000 -0.00008 0.00000 -0.00140 -0.00137 -0.00137 Item Value Threshold Converged? Maximum Force 0.042635 0.000450 NO RMS Force 0.009238 0.000300 NO Maximum Displacement 0.258671 0.001800 NO RMS Displacement 0.078405 0.001200 NO Predicted change in Energy=-8.334523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195590 -1.233424 -4.391808 2 1 0 1.558869 -0.838560 -3.462836 3 1 0 1.908377 -1.682778 -5.056046 4 6 0 -1.123634 -0.520333 -3.813760 5 6 0 -1.815010 0.702427 -4.490349 6 1 0 -1.881504 -1.250542 -3.547359 7 1 0 -0.627890 -0.201426 -2.905628 8 1 0 -2.495329 1.159820 -3.777826 9 1 0 -1.064208 1.431066 -4.763815 10 6 0 -2.606047 0.319131 -5.729046 11 6 0 -2.372403 0.805961 -6.927558 12 1 0 -3.396097 -0.396054 -5.592489 13 1 0 -1.588808 1.519968 -7.088464 14 1 0 -2.955077 0.502472 -7.776075 15 6 0 -0.078899 -1.164325 -4.706457 16 1 0 -0.417706 -1.559055 -5.642852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072790 0.000000 3 H 1.072939 1.836622 0.000000 4 C 2.494281 2.724012 3.476729 0.000000 5 C 3.580634 3.848829 4.457895 1.559138 0.000000 6 H 3.190908 3.465983 4.101971 1.085607 2.169732 7 H 2.568818 2.344853 3.640240 1.082667 2.176590 8 H 4.441562 4.530923 5.395075 2.169274 1.086154 9 H 3.513486 3.704630 4.314821 2.171196 1.081390 10 C 4.318689 4.880829 4.984034 2.563312 1.518890 11 C 4.829046 5.492144 5.293529 3.607521 2.502277 12 H 4.819378 5.411370 5.484603 2.888495 2.218379 13 H 4.754576 5.349365 5.159322 3.886244 2.733083 14 H 5.629799 6.385774 5.985571 4.483330 3.483637 15 C 1.314572 2.082067 2.083332 1.517599 2.558427 16 H 2.067334 3.029593 2.402147 2.218751 2.897416 6 7 8 9 10 6 H 0.000000 7 H 1.756135 0.000000 8 H 2.497947 2.470030 0.000000 9 H 3.055939 2.511626 1.758936 0.000000 10 C 2.783630 3.486513 2.127504 2.131980 0.000000 11 C 3.986970 4.498229 3.171929 2.604595 1.314543 12 H 2.684529 3.862650 2.554433 3.076163 1.074391 13 H 4.505643 4.624140 3.451349 2.384764 2.079616 14 H 4.701878 5.443576 4.077925 3.675783 2.084649 15 C 2.144837 2.114604 3.478957 2.776721 3.103677 16 H 2.574679 3.062634 3.897065 3.183001 2.885108 11 12 13 14 15 11 C 0.000000 12 H 2.067655 0.000000 13 H 1.072249 3.029088 0.000000 14 H 1.073125 2.402061 1.837062 0.000000 15 C 3.751730 3.518394 3.893483 4.524728 0.000000 16 H 3.326351 3.197799 3.597451 3.903689 1.071185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519539 -0.701985 0.208791 2 1 0 -3.066866 0.024419 0.777693 3 1 0 -2.938762 -1.685640 0.120070 4 6 0 -0.725348 0.970783 -0.243056 5 6 0 0.663613 0.917807 0.463266 6 1 0 -0.601672 1.402707 -1.231332 7 1 0 -1.396562 1.605626 0.321402 8 1 0 1.038582 1.930808 0.577097 9 1 0 0.547994 0.482545 1.446416 10 6 0 1.688986 0.112757 -0.316177 11 6 0 2.302979 -0.948017 0.159003 12 1 0 1.906082 0.448184 -1.313510 13 1 0 2.101956 -1.302109 1.150933 14 1 0 3.018210 -1.489087 -0.430305 15 6 0 -1.372218 -0.397395 -0.355992 16 1 0 -0.839804 -1.141156 -0.913480 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9547614 1.9157974 1.6557526 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2480994116 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.691862862 A.U. after 11 cycles Convg = 0.9286D-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 -0.000608001 -0.000462879 -0.001845978 2 1 0.003059149 -0.000352883 0.000433991 3 1 0.001852072 0.000045432 0.001623686 4 6 0.002285178 -0.000546354 -0.006133431 5 6 -0.002867848 -0.005108782 -0.003338199 6 1 -0.000550748 -0.000194560 0.000329776 7 1 -0.003024987 0.001694975 0.002341369 8 1 0.001381731 0.000183034 0.001626752 9 1 0.001266874 0.001259187 0.001378313 10 6 0.004652093 -0.000073851 0.004752898 11 6 -0.001008324 -0.001601052 0.000153018 12 1 -0.001101430 -0.001205078 0.002093823 13 1 0.000505931 0.000912912 -0.003030265 14 1 0.000885092 0.001748881 -0.001302872 15 6 -0.004294764 0.004128063 0.002953491 16 1 -0.002432018 -0.000427044 -0.002036372 ------------------------------------------------------------------- Cartesian Forces: Max 0.006133431 RMS 0.002332417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005706206 RMS 0.002004743 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= -7.98D-03 DEPred=-8.33D-03 R= 9.58D-01 SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D-01 7.7482D-01 Trust test= 9.58D-01 RLast= 2.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00240 0.01247 0.01251 Eigenvalues --- 0.02681 0.02681 0.02681 0.02684 0.03974 Eigenvalues --- 0.04022 0.05296 0.05316 0.09198 0.09291 Eigenvalues --- 0.12758 0.12826 0.14622 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.20643 0.22000 Eigenvalues --- 0.22007 0.23495 0.27685 0.28519 0.29512 Eigenvalues --- 0.36667 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37555 Eigenvalues --- 0.53930 0.60065 RFO step: Lambda=-1.52229762D-03 EMin= 2.36662571D-03 Quartic linear search produced a step of 0.01084. Iteration 1 RMS(Cart)= 0.04978239 RMS(Int)= 0.00125176 Iteration 2 RMS(Cart)= 0.00139299 RMS(Int)= 0.00005451 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00005450 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02728 0.00128 0.00006 0.00382 0.00388 2.03116 R2 2.02756 0.00021 0.00006 0.00094 0.00100 2.02856 R3 2.48418 0.00426 -0.00083 0.00267 0.00184 2.48602 R4 2.94634 -0.00571 0.00039 -0.01761 -0.01722 2.92913 R5 2.05150 0.00060 0.00032 0.00363 0.00395 2.05545 R6 2.04594 0.00108 0.00026 0.00455 0.00481 2.05075 R7 2.86785 -0.00358 -0.00046 -0.01547 -0.01593 2.85192 R8 2.05253 0.00028 0.00033 0.00284 0.00317 2.05571 R9 2.04353 0.00138 0.00023 0.00520 0.00543 2.04896 R10 2.87029 -0.00417 -0.00043 -0.01739 -0.01782 2.85247 R11 2.48413 0.00427 -0.00083 0.00268 0.00185 2.48598 R12 2.03030 0.00188 0.00009 0.00564 0.00573 2.03603 R13 2.02626 0.00143 0.00005 0.00416 0.00420 2.03046 R14 2.02791 0.00006 0.00006 0.00055 0.00062 2.02853 R15 2.02425 0.00271 0.00002 0.00746 0.00748 2.03173 A1 2.05474 -0.00355 -0.00043 -0.02485 -0.02530 2.02944 A2 2.11323 0.00219 0.00020 0.01496 0.01514 2.12838 A3 2.11520 0.00136 0.00023 0.00994 0.01014 2.12534 A4 1.90121 0.00099 -0.00010 -0.00628 -0.00647 1.89474 A5 1.91350 -0.00104 0.00003 -0.00919 -0.00912 1.90437 A6 1.96362 -0.00379 0.00057 -0.01253 -0.01196 1.95167 A7 1.88804 -0.00094 -0.00024 -0.00900 -0.00944 1.87860 A8 1.91719 0.00087 0.00007 0.00089 0.00082 1.91801 A9 1.87882 0.00400 -0.00034 0.03640 0.03605 1.91487 A10 1.90005 -0.00014 -0.00011 -0.01064 -0.01073 1.88931 A11 1.90741 0.00032 -0.00003 -0.00252 -0.00251 1.90490 A12 1.96810 -0.00379 0.00062 -0.01242 -0.01176 1.95634 A13 1.89339 -0.00090 -0.00019 -0.00782 -0.00821 1.88518 A14 1.89131 0.00221 -0.00021 0.01350 0.01318 1.90449 A15 1.90222 0.00237 -0.00009 0.01993 0.01979 1.92201 A16 2.16219 0.00314 0.00073 0.01891 0.01963 2.18182 A17 2.03454 -0.00346 -0.00065 -0.02302 -0.02369 2.01085 A18 2.08645 0.00032 -0.00009 0.00414 0.00404 2.09049 A19 2.10984 0.00231 0.00017 0.01548 0.01563 2.12548 A20 2.11725 0.00118 0.00025 0.00889 0.00912 2.12638 A21 2.05609 -0.00349 -0.00042 -0.02435 -0.02478 2.03131 A22 2.15188 0.00334 0.00062 0.01915 0.01976 2.17165 A23 2.09037 0.00006 -0.00004 0.00295 0.00290 2.09327 A24 2.04075 -0.00339 -0.00058 -0.02195 -0.02254 2.01820 D1 0.01327 -0.00003 0.00014 -0.00314 -0.00303 0.01024 D2 3.13387 0.00009 -0.00008 0.00545 0.00540 3.13927 D3 -3.12416 -0.00039 0.00019 -0.01574 -0.01558 -3.13975 D4 -0.00357 -0.00028 -0.00004 -0.00714 -0.00715 -0.01072 D5 1.08252 0.00046 0.00026 0.05456 0.05483 1.13735 D6 -3.13546 -0.00051 -0.00006 0.03748 0.03743 -3.09803 D7 -1.01700 0.00020 0.00020 0.05280 0.05298 -0.96402 D8 -0.98042 0.00163 0.00060 0.07448 0.07507 -0.90535 D9 1.08478 0.00065 0.00028 0.05740 0.05767 1.14245 D10 -3.07995 0.00137 0.00054 0.07272 0.07322 -3.00673 D11 -3.07052 -0.00025 0.00065 0.04294 0.04362 -3.02690 D12 -1.00532 -0.00123 0.00033 0.02586 0.02623 -0.97909 D13 1.11314 -0.00052 0.00059 0.04118 0.04177 1.15492 D14 2.06293 0.00005 -0.00022 0.02755 0.02729 2.09022 D15 -1.05822 -0.00010 0.00001 0.01892 0.01892 -1.03930 D16 -2.09918 -0.00064 0.00007 0.01166 0.01167 -2.08751 D17 1.06285 -0.00079 0.00029 0.00303 0.00330 1.06615 D18 -0.04716 0.00100 -0.00039 0.02225 0.02191 -0.02525 D19 3.11487 0.00085 -0.00016 0.01362 0.01354 3.12842 D20 -2.10772 -0.00010 0.00001 0.03823 0.03826 -2.06946 D21 1.03054 0.00005 -0.00003 0.04901 0.04894 1.07948 D22 2.07093 0.00096 -0.00010 0.05023 0.05026 2.12119 D23 -1.07400 0.00112 -0.00014 0.06101 0.06094 -1.01306 D24 0.01368 -0.00053 0.00030 0.04085 0.04109 0.05477 D25 -3.13124 -0.00038 0.00027 0.05162 0.05177 -3.07947 D26 -0.00230 0.00023 -0.00002 0.01100 0.01102 0.00872 D27 3.13679 0.00051 -0.00005 0.02090 0.02089 -3.12550 D28 -3.14047 0.00008 0.00001 -0.00003 -0.00006 -3.14053 D29 -0.00137 0.00036 -0.00001 0.00987 0.00981 0.00844 Item Value Threshold Converged? Maximum Force 0.005706 0.000450 NO RMS Force 0.002005 0.000300 NO Maximum Displacement 0.177846 0.001800 NO RMS Displacement 0.049874 0.001200 NO Predicted change in Energy=-8.022564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200655 -1.226333 -4.391322 2 1 0 1.573934 -0.891304 -3.440689 3 1 0 1.921145 -1.659223 -5.059027 4 6 0 -1.131424 -0.521962 -3.827078 5 6 0 -1.808472 0.707148 -4.485473 6 1 0 -1.896365 -1.264698 -3.611923 7 1 0 -0.690381 -0.221029 -2.882302 8 1 0 -2.474545 1.161153 -3.754987 9 1 0 -1.048254 1.435624 -4.744349 10 6 0 -2.603613 0.328356 -5.711335 11 6 0 -2.367413 0.766200 -6.929162 12 1 0 -3.423111 -0.348710 -5.535713 13 1 0 -1.558650 1.441142 -7.140930 14 1 0 -2.975911 0.474024 -7.763823 15 6 0 -0.069680 -1.121098 -4.716645 16 1 0 -0.407690 -1.464943 -5.677611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074842 0.000000 3 H 1.073466 1.824629 0.000000 4 C 2.500620 2.757658 3.482705 0.000000 5 C 3.577996 3.884237 4.454067 1.550028 0.000000 6 H 3.193817 3.494528 4.101602 1.087696 2.158469 7 H 2.619884 2.426559 3.691422 1.085211 2.163746 8 H 4.428555 4.549895 5.383040 2.154541 1.087834 9 H 3.502603 3.740320 4.300515 2.163434 1.084263 10 C 4.316474 4.908697 4.984918 2.537874 1.509460 11 C 4.810606 5.518241 5.269896 3.579099 2.507493 12 H 4.843456 5.445548 5.523200 2.863787 2.196565 13 H 4.721179 5.380072 5.104464 3.875295 2.766336 14 H 5.631046 6.422983 5.987305 4.460054 3.487814 15 C 1.315546 2.093404 2.090499 1.509170 2.533637 16 H 2.073221 3.042978 2.417408 2.199426 2.846289 6 7 8 9 10 6 H 0.000000 7 H 1.753850 0.000000 8 H 2.497902 2.419762 0.000000 9 H 3.048511 2.517894 1.757406 0.000000 10 C 2.728654 3.459149 2.130142 2.140151 0.000000 11 C 3.917973 4.490449 3.200445 2.638506 1.315523 12 H 2.621251 3.811129 2.520009 3.074093 1.077421 13 H 4.459767 4.653237 3.518787 2.450333 2.091407 14 H 4.628915 5.434703 4.098083 3.709146 2.091060 15 C 2.139582 2.135464 3.452076 2.737736 3.084013 16 H 2.554079 3.072619 3.855483 3.113613 2.835338 11 12 13 14 15 11 C 0.000000 12 H 2.073457 0.000000 13 H 1.074472 3.042451 0.000000 14 H 1.073451 2.416889 1.825362 0.000000 15 C 3.706305 3.537365 3.828741 4.502875 0.000000 16 H 3.222560 3.218521 3.451282 3.835054 1.075144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.523572 -0.695912 0.189823 2 1 0 -3.117979 0.033446 0.709441 3 1 0 -2.941597 -1.681580 0.112072 4 6 0 -0.708573 0.965686 -0.255113 5 6 0 0.657133 0.917483 0.476402 6 1 0 -0.550655 1.356505 -1.257812 7 1 0 -1.366684 1.653471 0.265966 8 1 0 1.012754 1.937901 0.601554 9 1 0 0.517557 0.487801 1.462058 10 6 0 1.686152 0.126294 -0.294058 11 6 0 2.279253 -0.964808 0.139912 12 1 0 1.933148 0.518890 -1.266528 13 1 0 2.056831 -1.384705 1.103606 14 1 0 3.016199 -1.480040 -0.446384 15 6 0 -1.352935 -0.396917 -0.330629 16 1 0 -0.784320 -1.152641 -0.841993 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9658060 1.9372764 1.6652704 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7574435180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692615681 A.U. after 11 cycles Convg = 0.5835D-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 0.000891219 -0.000578393 0.000313453 2 1 0.000047920 0.000045789 -0.000069442 3 1 0.000135653 0.000343800 -0.000117326 4 6 0.000596525 -0.000512215 0.000451792 5 6 0.000113951 0.001025197 -0.000450772 6 1 0.000660270 -0.000108157 -0.000067117 7 1 -0.000281557 -0.000569782 -0.000347613 8 1 0.000302738 0.000139567 -0.000908313 9 1 -0.000416104 -0.000060939 0.000309270 10 6 -0.001078195 0.000264272 0.001826683 11 6 0.000039664 0.000350781 -0.001020228 12 1 0.000001757 0.000023422 -0.000255564 13 1 -0.000139242 0.000139103 0.000003938 14 1 0.000373975 -0.000413647 -0.000139665 15 6 -0.001272328 -0.000291340 0.000436609 16 1 0.000023754 0.000202542 0.000034295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826683 RMS 0.000535579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001783521 RMS 0.000385834 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.53D-04 DEPred=-8.02D-04 R= 9.38D-01 SS= 1.41D+00 RLast= 2.25D-01 DXNew= 8.4853D-01 6.7515D-01 Trust test= 9.38D-01 RLast= 2.25D-01 DXMaxT set to 6.75D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00239 0.00242 0.01264 0.01283 Eigenvalues --- 0.02681 0.02682 0.02682 0.02760 0.03965 Eigenvalues --- 0.04062 0.05296 0.05360 0.09057 0.09603 Eigenvalues --- 0.12467 0.12855 0.14388 0.15999 0.16000 Eigenvalues --- 0.16000 0.16012 0.16041 0.20276 0.21987 Eigenvalues --- 0.22015 0.23362 0.27555 0.28520 0.30937 Eigenvalues --- 0.37033 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37525 Eigenvalues --- 0.53930 0.59702 RFO step: Lambda=-1.22270702D-04 EMin= 2.34341689D-03 Quartic linear search produced a step of -0.01630. Iteration 1 RMS(Cart)= 0.02958342 RMS(Int)= 0.00039134 Iteration 2 RMS(Cart)= 0.00052925 RMS(Int)= 0.00001787 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03116 -0.00003 -0.00006 0.00017 0.00011 2.03126 R2 2.02856 0.00003 -0.00002 0.00010 0.00009 2.02864 R3 2.48602 0.00108 -0.00003 0.00261 0.00258 2.48860 R4 2.92913 0.00178 0.00028 0.00463 0.00491 2.93404 R5 2.05545 -0.00040 -0.00006 -0.00097 -0.00103 2.05442 R6 2.05075 -0.00058 -0.00008 -0.00132 -0.00140 2.04936 R7 2.85192 -0.00036 0.00026 -0.00214 -0.00188 2.85004 R8 2.05571 -0.00074 -0.00005 -0.00191 -0.00196 2.05375 R9 2.04896 -0.00041 -0.00009 -0.00081 -0.00090 2.04806 R10 2.85247 -0.00001 0.00029 -0.00106 -0.00077 2.85169 R11 2.48598 0.00114 -0.00003 0.00272 0.00269 2.48867 R12 2.03603 -0.00006 -0.00009 0.00021 0.00012 2.03615 R13 2.03046 -0.00002 -0.00007 0.00023 0.00016 2.03062 R14 2.02853 0.00001 -0.00001 0.00003 0.00002 2.02855 R15 2.03173 -0.00010 -0.00012 0.00026 0.00014 2.03187 A1 2.02944 -0.00008 0.00041 -0.00207 -0.00168 2.02776 A2 2.12838 0.00002 -0.00025 0.00113 0.00086 2.12923 A3 2.12534 0.00006 -0.00017 0.00103 0.00084 2.12618 A4 1.89474 0.00028 0.00011 0.00217 0.00228 1.89702 A5 1.90437 0.00026 0.00015 0.00290 0.00305 1.90742 A6 1.95167 0.00013 0.00019 -0.00015 0.00004 1.95171 A7 1.87860 -0.00015 0.00015 -0.00292 -0.00277 1.87583 A8 1.91801 -0.00034 -0.00001 -0.00376 -0.00377 1.91423 A9 1.91487 -0.00017 -0.00059 0.00168 0.00109 1.91597 A10 1.88931 0.00059 0.00017 0.00333 0.00350 1.89282 A11 1.90490 0.00004 0.00004 0.00142 0.00146 1.90636 A12 1.95634 -0.00028 0.00019 -0.00189 -0.00170 1.95464 A13 1.88518 -0.00026 0.00013 -0.00362 -0.00348 1.88170 A14 1.90449 -0.00040 -0.00021 -0.00367 -0.00388 1.90061 A15 1.92201 0.00031 -0.00032 0.00430 0.00398 1.92599 A16 2.18182 0.00003 -0.00032 0.00118 0.00079 2.18260 A17 2.01085 0.00024 0.00039 0.00018 0.00049 2.01134 A18 2.09049 -0.00027 -0.00007 -0.00122 -0.00136 2.08913 A19 2.12548 0.00000 -0.00025 0.00107 0.00080 2.12627 A20 2.12638 0.00006 -0.00015 0.00094 0.00077 2.12715 A21 2.03131 -0.00006 0.00040 -0.00194 -0.00155 2.02976 A22 2.17165 0.00029 -0.00032 0.00231 0.00196 2.17361 A23 2.09327 -0.00010 -0.00005 -0.00018 -0.00025 2.09302 A24 2.01820 -0.00019 0.00037 -0.00226 -0.00192 2.01629 D1 0.01024 0.00002 0.00005 0.00433 0.00439 0.01462 D2 3.13927 -0.00016 -0.00009 -0.00901 -0.00910 3.13017 D3 -3.13975 0.00042 0.00025 0.01772 0.01798 -3.12177 D4 -0.01072 0.00024 0.00012 0.00438 0.00449 -0.00622 D5 1.13735 0.00007 -0.00089 0.03894 0.03805 1.17540 D6 -3.09803 0.00012 -0.00061 0.03728 0.03667 -3.06136 D7 -0.96402 0.00035 -0.00086 0.04247 0.04161 -0.92242 D8 -0.90535 -0.00005 -0.00122 0.03961 0.03838 -0.86697 D9 1.14245 0.00000 -0.00094 0.03794 0.03700 1.17945 D10 -3.00673 0.00023 -0.00119 0.04313 0.04194 -2.96479 D11 -3.02690 -0.00009 -0.00071 0.03560 0.03489 -2.99201 D12 -0.97909 -0.00004 -0.00043 0.03394 0.03351 -0.94558 D13 1.15492 0.00019 -0.00068 0.03913 0.03845 1.19336 D14 2.09022 -0.00001 -0.00044 0.01436 0.01392 2.10414 D15 -1.03930 0.00016 -0.00031 0.02718 0.02687 -1.01243 D16 -2.08751 0.00019 -0.00019 0.01445 0.01426 -2.07325 D17 1.06615 0.00036 -0.00005 0.02726 0.02721 1.09336 D18 -0.02525 -0.00030 -0.00036 0.00964 0.00928 -0.01597 D19 3.12842 -0.00013 -0.00022 0.02245 0.02223 -3.13254 D20 -2.06946 0.00025 -0.00062 0.02310 0.02248 -2.04697 D21 1.07948 -0.00006 -0.00080 0.00030 -0.00050 1.07898 D22 2.12119 -0.00005 -0.00082 0.02258 0.02176 2.14295 D23 -1.01306 -0.00035 -0.00099 -0.00023 -0.00123 -1.01429 D24 0.05477 0.00033 -0.00067 0.02666 0.02599 0.08077 D25 -3.07947 0.00002 -0.00084 0.00385 0.00301 -3.07646 D26 0.00872 -0.00033 -0.00018 -0.01754 -0.01771 -0.00899 D27 -3.12550 -0.00065 -0.00034 -0.02864 -0.02897 3.12872 D28 -3.14053 -0.00001 0.00000 0.00624 0.00623 -3.13430 D29 0.00844 -0.00033 -0.00016 -0.00486 -0.00503 0.00341 Item Value Threshold Converged? Maximum Force 0.001784 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.093952 0.001800 NO RMS Displacement 0.029679 0.001200 NO Predicted change in Energy=-6.244765D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207431 -1.234220 -4.374862 2 1 0 1.565721 -0.930565 -3.407998 3 1 0 1.940580 -1.640638 -5.045493 4 6 0 -1.131841 -0.526305 -3.838547 5 6 0 -1.801706 0.714279 -4.488839 6 1 0 -1.896383 -1.275419 -3.648278 7 1 0 -0.707399 -0.243723 -2.881428 8 1 0 -2.452273 1.179262 -3.752847 9 1 0 -1.036627 1.433675 -4.756638 10 6 0 -2.621042 0.343876 -5.700749 11 6 0 -2.383986 0.756098 -6.928846 12 1 0 -3.447072 -0.321460 -5.511076 13 1 0 -1.565974 1.414246 -7.157698 14 1 0 -2.994728 0.450724 -7.757134 15 6 0 -0.057133 -1.110258 -4.720928 16 1 0 -0.377344 -1.415226 -5.701006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074897 0.000000 3 H 1.073512 1.823763 0.000000 4 C 2.502194 2.761457 3.483996 0.000000 5 C 3.586718 3.900422 4.456478 1.552626 0.000000 6 H 3.187990 3.487524 4.099741 1.087151 2.162037 7 H 2.622595 2.432304 3.694095 1.084473 2.167728 8 H 4.427779 4.551326 5.377725 2.158667 1.086798 9 H 3.507023 3.765724 4.289359 2.166444 1.083786 10 C 4.348054 4.940637 5.017574 2.538253 1.509052 11 C 4.835543 5.553503 5.290863 3.572446 2.508871 12 H 4.877347 5.470105 5.566309 2.863496 2.196578 13 H 4.738177 5.419032 5.107803 3.869234 2.769176 14 H 5.651278 6.451407 6.007001 4.447500 3.489200 15 C 1.316910 2.095168 2.092249 1.508175 2.535021 16 H 2.074351 3.044385 2.419355 2.197316 2.834245 6 7 8 9 10 6 H 0.000000 7 H 1.751039 0.000000 8 H 2.519009 2.414299 0.000000 9 H 3.050710 2.537413 1.753960 0.000000 10 C 2.712911 3.457726 2.126188 2.142284 0.000000 11 C 3.889338 4.493570 3.204793 2.644423 1.316946 12 H 2.604744 3.798276 2.516577 3.075699 1.077484 13 H 4.433904 4.666101 3.526153 2.458796 2.093219 14 H 4.590058 5.430160 4.106013 3.715283 2.092792 15 C 2.135578 2.134827 3.451923 2.726220 3.106152 16 H 2.557483 3.071054 3.851236 3.072901 2.851074 11 12 13 14 15 11 C 0.000000 12 H 2.073971 0.000000 13 H 1.074558 3.043447 0.000000 14 H 1.073462 2.417780 1.824564 0.000000 15 C 3.711123 3.569064 3.819368 4.503851 0.000000 16 H 3.201383 3.264296 3.397161 3.815775 1.075218 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543138 -0.680277 0.180793 2 1 0 -3.146856 0.066786 0.663315 3 1 0 -2.960396 -1.668233 0.133168 4 6 0 -0.702211 0.954893 -0.264381 5 6 0 0.656979 0.910748 0.484818 6 1 0 -0.531751 1.319924 -1.274131 7 1 0 -1.361028 1.660276 0.230063 8 1 0 1.005209 1.930526 0.625955 9 1 0 0.510207 0.471894 1.464848 10 6 0 1.701486 0.139681 -0.284401 11 6 0 2.283685 -0.966203 0.130821 12 1 0 1.955525 0.546928 -1.249070 13 1 0 2.051347 -1.405640 1.083497 14 1 0 3.013825 -1.480509 -0.464750 15 6 0 -1.356741 -0.402756 -0.318903 16 1 0 -0.776439 -1.178471 -0.785387 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0404772 1.9217435 1.6554024 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5780005865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692644115 A.U. after 11 cycles Convg = 0.2021D-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 -0.000507664 0.000403043 -0.000271424 2 1 -0.000193960 -0.000104225 0.000033570 3 1 -0.000187276 -0.000318157 0.000017279 4 6 -0.000088461 -0.000600353 0.000416487 5 6 -0.000585983 0.000923976 0.000151500 6 1 -0.000165363 0.000097140 0.000031751 7 1 0.000096119 -0.000027779 -0.000120501 8 1 0.000164377 -0.000025696 0.000222296 9 1 -0.000063964 -0.000128107 -0.000066798 10 6 0.000867085 -0.000880144 -0.000871464 11 6 0.000174341 -0.000459030 0.000342736 12 1 -0.000101083 0.000380526 -0.000080576 13 1 -0.000102837 0.000091602 0.000196201 14 1 -0.000292877 0.000209512 0.000138151 15 6 0.000980101 0.000664326 -0.000263621 16 1 0.000007445 -0.000226634 0.000124413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980101 RMS 0.000386133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000909711 RMS 0.000231062 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.84D-05 DEPred=-6.24D-05 R= 4.55D-01 Trust test= 4.55D-01 RLast= 1.37D-01 DXMaxT set to 6.75D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00222 0.00239 0.00259 0.01261 0.01539 Eigenvalues --- 0.02621 0.02681 0.02682 0.03256 0.03974 Eigenvalues --- 0.04258 0.05333 0.05350 0.09051 0.09723 Eigenvalues --- 0.12688 0.12864 0.14140 0.15998 0.16000 Eigenvalues --- 0.16000 0.16010 0.16023 0.19694 0.21956 Eigenvalues --- 0.22000 0.23377 0.27591 0.28521 0.31169 Eigenvalues --- 0.36956 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37279 0.37457 Eigenvalues --- 0.53932 0.61231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.35698527D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65204 0.34796 Iteration 1 RMS(Cart)= 0.00667700 RMS(Int)= 0.00001981 Iteration 2 RMS(Cart)= 0.00003876 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03126 -0.00006 -0.00004 -0.00010 -0.00014 2.03113 R2 2.02864 -0.00002 -0.00003 0.00002 -0.00001 2.02863 R3 2.48860 -0.00091 -0.00090 -0.00026 -0.00116 2.48744 R4 2.93404 0.00005 -0.00171 0.00276 0.00106 2.93509 R5 2.05442 0.00005 0.00036 -0.00031 0.00005 2.05447 R6 2.04936 -0.00008 0.00049 -0.00074 -0.00025 2.04910 R7 2.85004 0.00012 0.00065 -0.00053 0.00013 2.85016 R8 2.05375 0.00004 0.00068 -0.00074 -0.00006 2.05369 R9 2.04806 -0.00011 0.00031 -0.00060 -0.00028 2.04777 R10 2.85169 0.00009 0.00027 -0.00006 0.00021 2.85191 R11 2.48867 -0.00072 -0.00094 0.00002 -0.00092 2.48775 R12 2.03615 -0.00017 -0.00004 -0.00029 -0.00034 2.03582 R13 2.03062 -0.00006 -0.00006 -0.00008 -0.00014 2.03048 R14 2.02855 0.00000 -0.00001 0.00003 0.00002 2.02857 R15 2.03187 -0.00005 -0.00005 -0.00013 -0.00018 2.03169 A1 2.02776 0.00022 0.00058 0.00031 0.00089 2.02866 A2 2.12923 -0.00010 -0.00030 -0.00018 -0.00048 2.12875 A3 2.12618 -0.00011 -0.00029 -0.00012 -0.00041 2.12577 A4 1.89702 -0.00003 -0.00079 0.00050 -0.00029 1.89673 A5 1.90742 0.00020 -0.00106 0.00219 0.00113 1.90855 A6 1.95171 -0.00043 -0.00001 -0.00104 -0.00105 1.95066 A7 1.87583 -0.00002 0.00096 -0.00066 0.00031 1.87614 A8 1.91423 0.00024 0.00131 -0.00088 0.00043 1.91467 A9 1.91597 0.00007 -0.00038 -0.00010 -0.00047 1.91549 A10 1.89282 0.00002 -0.00122 0.00214 0.00092 1.89374 A11 1.90636 0.00018 -0.00051 0.00006 -0.00045 1.90591 A12 1.95464 -0.00065 0.00059 -0.00248 -0.00189 1.95275 A13 1.88170 -0.00006 0.00121 -0.00098 0.00023 1.88193 A14 1.90061 0.00049 0.00135 0.00111 0.00246 1.90307 A15 1.92599 0.00004 -0.00138 0.00024 -0.00115 1.92484 A16 2.18260 -0.00005 -0.00027 0.00024 -0.00003 2.18258 A17 2.01134 0.00014 -0.00017 0.00087 0.00070 2.01205 A18 2.08913 -0.00009 0.00047 -0.00106 -0.00058 2.08855 A19 2.12627 -0.00013 -0.00028 -0.00032 -0.00060 2.12567 A20 2.12715 -0.00007 -0.00027 0.00002 -0.00026 2.12689 A21 2.02976 0.00020 0.00054 0.00032 0.00085 2.03061 A22 2.17361 0.00002 -0.00068 0.00094 0.00025 2.17386 A23 2.09302 -0.00005 0.00009 -0.00029 -0.00021 2.09281 A24 2.01629 0.00004 0.00067 -0.00053 0.00013 2.01642 D1 0.01462 0.00000 -0.00153 -0.00130 -0.00282 0.01180 D2 3.13017 0.00025 0.00317 0.00506 0.00822 3.13839 D3 -3.12177 -0.00041 -0.00626 -0.00470 -0.01096 -3.13273 D4 -0.00622 -0.00016 -0.00156 0.00165 0.00009 -0.00614 D5 1.17540 0.00003 -0.01324 0.00558 -0.00766 1.16774 D6 -3.06136 0.00007 -0.01276 0.00565 -0.00711 -3.06848 D7 -0.92242 -0.00019 -0.01448 0.00433 -0.01015 -0.93257 D8 -0.86697 -0.00003 -0.01335 0.00486 -0.00849 -0.87547 D9 1.17945 0.00001 -0.01288 0.00493 -0.00795 1.17150 D10 -2.96479 -0.00025 -0.01459 0.00361 -0.01099 -2.97577 D11 -2.99201 0.00003 -0.01214 0.00416 -0.00798 -2.99999 D12 -0.94558 0.00008 -0.01166 0.00422 -0.00744 -0.95302 D13 1.19336 -0.00019 -0.01338 0.00291 -0.01047 1.18289 D14 2.10414 0.00017 -0.00484 0.01222 0.00738 2.11152 D15 -1.01243 -0.00007 -0.00935 0.00612 -0.00323 -1.01566 D16 -2.07325 0.00002 -0.00496 0.01159 0.00662 -2.06663 D17 1.09336 -0.00023 -0.00947 0.00548 -0.00398 1.08938 D18 -0.01597 0.00017 -0.00323 0.01020 0.00697 -0.00899 D19 -3.13254 -0.00007 -0.00773 0.00410 -0.00363 -3.13617 D20 -2.04697 -0.00007 -0.00782 0.01104 0.00321 -2.04377 D21 1.07898 0.00021 0.00017 0.01485 0.01503 1.09401 D22 2.14295 -0.00002 -0.00757 0.00919 0.00162 2.14457 D23 -1.01429 0.00027 0.00043 0.01301 0.01344 -1.00084 D24 0.08077 -0.00026 -0.00904 0.00957 0.00053 0.08129 D25 -3.07646 0.00002 -0.00105 0.01339 0.01235 -3.06412 D26 -0.00899 0.00001 0.00616 -0.00408 0.00207 -0.00692 D27 3.12872 0.00046 0.01008 0.00142 0.01150 3.14021 D28 -3.13430 -0.00029 -0.00217 -0.00807 -0.01024 3.13865 D29 0.00341 0.00016 0.00175 -0.00257 -0.00081 0.00259 Item Value Threshold Converged? Maximum Force 0.000910 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.017288 0.001800 NO RMS Displacement 0.006685 0.001200 NO Predicted change in Energy=-1.816648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206103 -1.232693 -4.380241 2 1 0 1.567003 -0.931056 -3.413796 3 1 0 1.934922 -1.646742 -5.050912 4 6 0 -1.130569 -0.523382 -3.835925 5 6 0 -1.806384 0.714776 -4.486019 6 1 0 -1.892690 -1.273904 -3.641393 7 1 0 -0.701976 -0.238985 -2.881348 8 1 0 -2.461421 1.175587 -3.751416 9 1 0 -1.044579 1.438314 -4.751373 10 6 0 -2.617519 0.339232 -5.701996 11 6 0 -2.376347 0.751778 -6.928661 12 1 0 -3.447910 -0.321163 -5.515132 13 1 0 -1.559403 1.412570 -7.153325 14 1 0 -2.987571 0.450767 -7.758203 15 6 0 -0.058440 -1.105395 -4.722826 16 1 0 -0.382993 -1.415358 -5.699802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074826 0.000000 3 H 1.073505 1.824204 0.000000 4 C 2.501887 2.760668 3.483586 0.000000 5 C 3.588718 3.903609 4.460184 1.553184 0.000000 6 H 3.185924 3.484081 4.095896 1.087177 2.162334 7 H 2.622004 2.431200 3.693510 1.084339 2.168950 8 H 4.432377 4.558523 5.383499 2.159816 1.086767 9 H 3.512490 3.771390 4.299386 2.166492 1.083636 10 C 4.340284 4.935556 5.009263 2.537192 1.509163 11 C 4.823538 5.544025 5.278814 3.569736 2.508531 12 H 4.876341 5.471466 5.563052 2.868919 2.197010 13 H 4.726038 5.408426 5.098023 3.864836 2.768112 14 H 5.641947 6.444180 5.996658 4.447661 3.488852 15 C 1.316298 2.094283 2.091457 1.508242 2.534641 16 H 2.073604 3.043494 2.418125 2.197391 2.834921 6 7 8 9 10 6 H 0.000000 7 H 1.751149 0.000000 8 H 2.517056 2.419438 0.000000 9 H 3.050815 2.535291 1.753961 0.000000 10 C 2.715451 3.458279 2.128056 2.141449 0.000000 11 C 3.891458 4.490643 3.206515 2.643014 1.316459 12 H 2.614828 3.805749 2.514779 3.074912 1.077307 13 H 4.434174 4.659679 3.527433 2.456641 2.092372 14 H 4.595801 5.429863 4.105671 3.713690 2.092215 15 C 2.135969 2.134443 3.452656 2.728321 3.097515 16 H 2.556607 3.070714 3.850852 3.079067 2.841072 11 12 13 14 15 11 C 0.000000 12 H 2.073045 0.000000 13 H 1.074485 3.042362 0.000000 14 H 1.073472 2.416434 1.824995 0.000000 15 C 3.699660 3.568091 3.807934 4.496104 0.000000 16 H 3.190616 3.259614 3.390257 3.808315 1.075124 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538906 -0.682774 0.180704 2 1 0 -3.145285 0.063067 0.661616 3 1 0 -2.956364 -1.670227 0.125222 4 6 0 -0.702588 0.957581 -0.262704 5 6 0 0.659719 0.916236 0.482139 6 1 0 -0.536145 1.323892 -1.272688 7 1 0 -1.362593 1.659945 0.234155 8 1 0 1.010440 1.936047 0.616469 9 1 0 0.515595 0.482840 1.464820 10 6 0 1.697755 0.135925 -0.286737 11 6 0 2.275819 -0.970157 0.132178 12 1 0 1.959078 0.542448 -1.249565 13 1 0 2.042972 -1.403865 1.087269 14 1 0 3.008904 -1.485364 -0.458998 15 6 0 -1.352481 -0.402427 -0.315723 16 1 0 -0.772513 -1.175089 -0.787446 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0123919 1.9294592 1.6589463 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6577611973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692660161 A.U. after 9 cycles Convg = 0.8298D-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 0.000051946 -0.000062879 0.000086837 2 1 -0.000019063 0.000088984 -0.000025197 3 1 -0.000050215 0.000010104 -0.000034881 4 6 -0.000041356 -0.000036268 0.000104408 5 6 -0.000034901 0.000192137 0.000041144 6 1 -0.000068490 0.000044808 -0.000048826 7 1 0.000026582 0.000084452 -0.000009281 8 1 0.000025484 -0.000103098 0.000040852 9 1 0.000056976 -0.000053690 -0.000027617 10 6 -0.000164083 -0.000007097 -0.000004110 11 6 -0.000041307 0.000175746 -0.000041055 12 1 0.000098757 -0.000082502 -0.000037369 13 1 0.000076388 -0.000090801 0.000026914 14 1 -0.000002236 -0.000054885 0.000040163 15 6 0.000047420 -0.000203318 -0.000095220 16 1 0.000038099 0.000098306 -0.000016761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203318 RMS 0.000076412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000126752 RMS 0.000046301 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.60D-05 DEPred=-1.82D-05 R= 8.83D-01 SS= 1.41D+00 RLast= 4.38D-02 DXNew= 1.1355D+00 1.3130D-01 Trust test= 8.83D-01 RLast= 4.38D-02 DXMaxT set to 6.75D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00232 0.00241 0.00260 0.01261 0.01648 Eigenvalues --- 0.02657 0.02681 0.02797 0.03557 0.04003 Eigenvalues --- 0.04398 0.05332 0.05364 0.09020 0.09676 Eigenvalues --- 0.12694 0.12860 0.14481 0.15934 0.16000 Eigenvalues --- 0.16000 0.16012 0.16040 0.19953 0.21606 Eigenvalues --- 0.21998 0.22966 0.27637 0.28533 0.30971 Eigenvalues --- 0.36790 0.37176 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37278 0.37453 Eigenvalues --- 0.53920 0.60837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.28161280D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74117 0.16342 0.09541 Iteration 1 RMS(Cart)= 0.00239338 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03113 0.00000 0.00002 -0.00005 -0.00003 2.03110 R2 2.02863 -0.00002 0.00000 -0.00004 -0.00004 2.02859 R3 2.48744 -0.00001 0.00005 -0.00015 -0.00009 2.48735 R4 2.93509 -0.00004 -0.00074 0.00061 -0.00013 2.93496 R5 2.05447 0.00001 0.00009 -0.00007 0.00001 2.05448 R6 2.04910 0.00002 0.00020 -0.00016 0.00004 2.04914 R7 2.85016 0.00013 0.00015 0.00028 0.00043 2.85059 R8 2.05369 -0.00003 0.00020 -0.00025 -0.00005 2.05364 R9 2.04777 0.00001 0.00016 -0.00016 0.00000 2.04778 R10 2.85191 0.00004 0.00002 0.00019 0.00021 2.85211 R11 2.48775 -0.00001 -0.00002 -0.00006 -0.00008 2.48767 R12 2.03582 -0.00003 0.00008 -0.00018 -0.00010 2.03571 R13 2.03048 0.00000 0.00002 -0.00005 -0.00003 2.03045 R14 2.02857 -0.00001 -0.00001 -0.00003 -0.00003 2.02853 R15 2.03169 -0.00002 0.00003 -0.00011 -0.00008 2.03161 A1 2.02866 0.00006 -0.00007 0.00053 0.00046 2.02911 A2 2.12875 -0.00001 0.00004 -0.00018 -0.00013 2.12862 A3 2.12577 -0.00005 0.00003 -0.00035 -0.00032 2.12545 A4 1.89673 -0.00008 -0.00014 -0.00038 -0.00052 1.89621 A5 1.90855 -0.00006 -0.00058 0.00018 -0.00040 1.90815 A6 1.95066 0.00005 0.00027 -0.00023 0.00004 1.95070 A7 1.87614 0.00005 0.00018 0.00040 0.00058 1.87672 A8 1.91467 0.00003 0.00025 0.00012 0.00037 1.91504 A9 1.91549 0.00000 0.00002 -0.00007 -0.00005 1.91544 A10 1.89374 -0.00007 -0.00057 0.00002 -0.00055 1.89319 A11 1.90591 -0.00001 -0.00002 -0.00022 -0.00024 1.90567 A12 1.95275 -0.00005 0.00065 -0.00100 -0.00035 1.95240 A13 1.88193 0.00005 0.00027 0.00045 0.00072 1.88265 A14 1.90307 0.00007 -0.00027 0.00084 0.00057 1.90364 A15 1.92484 0.00001 -0.00008 -0.00004 -0.00012 1.92472 A16 2.18258 -0.00008 -0.00007 -0.00030 -0.00036 2.18222 A17 2.01205 0.00005 -0.00023 0.00052 0.00030 2.01234 A18 2.08855 0.00003 0.00028 -0.00023 0.00005 2.08861 A19 2.12567 -0.00002 0.00008 -0.00027 -0.00019 2.12548 A20 2.12689 -0.00005 -0.00001 -0.00026 -0.00027 2.12662 A21 2.03061 0.00007 -0.00007 0.00054 0.00047 2.03108 A22 2.17386 -0.00005 -0.00025 -0.00002 -0.00027 2.17359 A23 2.09281 0.00001 0.00008 -0.00008 0.00000 2.09281 A24 2.01642 0.00004 0.00015 0.00010 0.00025 2.01667 D1 0.01180 -0.00005 0.00031 -0.00107 -0.00076 0.01104 D2 3.13839 -0.00010 -0.00126 -0.00174 -0.00300 3.13539 D3 -3.13273 0.00004 0.00112 -0.00019 0.00093 -3.13180 D4 -0.00614 -0.00002 -0.00045 -0.00086 -0.00131 -0.00745 D5 1.16774 -0.00001 -0.00165 -0.00074 -0.00239 1.16535 D6 -3.06848 0.00000 -0.00166 -0.00031 -0.00197 -3.07044 D7 -0.93257 -0.00002 -0.00134 -0.00118 -0.00252 -0.93509 D8 -0.87547 0.00000 -0.00146 -0.00110 -0.00257 -0.87803 D9 1.17150 0.00001 -0.00147 -0.00067 -0.00215 1.16936 D10 -2.97577 -0.00001 -0.00116 -0.00154 -0.00270 -2.97848 D11 -2.99999 0.00000 -0.00126 -0.00099 -0.00226 -3.00224 D12 -0.95302 0.00001 -0.00127 -0.00056 -0.00184 -0.95485 D13 1.18289 -0.00001 -0.00096 -0.00143 -0.00239 1.18050 D14 2.11152 -0.00002 -0.00324 0.00115 -0.00209 2.10943 D15 -1.01566 0.00003 -0.00173 0.00179 0.00006 -1.01560 D16 -2.06663 -0.00007 -0.00308 0.00060 -0.00248 -2.06911 D17 1.08938 -0.00002 -0.00156 0.00124 -0.00032 1.08905 D18 -0.00899 0.00001 -0.00269 0.00112 -0.00158 -0.01057 D19 -3.13617 0.00006 -0.00118 0.00176 0.00058 -3.13560 D20 -2.04377 0.00001 -0.00298 0.00187 -0.00110 -2.04487 D21 1.09401 -0.00005 -0.00384 0.00050 -0.00334 1.09067 D22 2.14457 0.00008 -0.00250 0.00192 -0.00058 2.14399 D23 -1.00084 0.00002 -0.00336 0.00055 -0.00282 -1.00366 D24 0.08129 -0.00002 -0.00262 0.00088 -0.00173 0.07956 D25 -3.06412 -0.00008 -0.00348 -0.00049 -0.00397 -3.06809 D26 -0.00692 0.00007 0.00115 0.00027 0.00142 -0.00550 D27 3.14021 -0.00006 -0.00021 -0.00122 -0.00143 3.13878 D28 3.13865 0.00013 0.00206 0.00169 0.00375 -3.14079 D29 0.00259 0.00000 0.00069 0.00020 0.00089 0.00349 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006478 0.001800 NO RMS Displacement 0.002394 0.001200 NO Predicted change in Energy=-1.207780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204951 -1.232446 -4.381784 2 1 0 1.567193 -0.927628 -3.416857 3 1 0 1.932862 -1.646883 -5.053167 4 6 0 -1.131132 -0.523171 -3.834975 5 6 0 -1.806755 0.714873 -4.485320 6 1 0 -1.893982 -1.272620 -3.639124 7 1 0 -0.701193 -0.237816 -2.881266 8 1 0 -2.462286 1.174956 -3.750740 9 1 0 -1.044719 1.438314 -4.750275 10 6 0 -2.616665 0.338830 -5.702095 11 6 0 -2.374950 0.752624 -6.928189 12 1 0 -3.444975 -0.324515 -5.516760 13 1 0 -1.557881 1.413661 -7.151600 14 1 0 -2.984393 0.450235 -7.758517 15 6 0 -0.060170 -1.106757 -4.722638 16 1 0 -0.385680 -1.417311 -5.699060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074810 0.000000 3 H 1.073484 1.824432 0.000000 4 C 2.501871 2.760320 3.483501 0.000000 5 C 3.587917 3.901659 4.459269 1.553115 0.000000 6 H 3.186933 3.485420 4.096867 1.087185 2.161893 7 H 2.621875 2.430694 3.693355 1.084359 2.168610 8 H 4.431978 4.557306 5.382975 2.159328 1.086741 9 H 3.511376 3.767993 4.298392 2.166256 1.083636 10 C 4.337843 4.932635 5.006232 2.536925 1.509273 11 C 4.820827 5.540143 5.275470 3.569693 2.508362 12 H 4.871789 5.467648 5.557401 2.867357 2.197263 13 H 4.723029 5.403335 5.094668 3.864380 2.767543 14 H 5.637761 6.439367 5.991345 4.447053 3.488651 15 C 1.316249 2.094150 2.091210 1.508469 2.534801 16 H 2.073524 3.043346 2.417751 2.197726 2.835283 6 7 8 9 10 6 H 0.000000 7 H 1.751546 0.000000 8 H 2.515164 2.419371 0.000000 9 H 3.050421 2.533894 1.754402 0.000000 10 C 2.715674 3.458125 2.128550 2.141457 0.000000 11 C 3.892414 4.489991 3.206583 2.642535 1.316419 12 H 2.613427 3.805481 2.516529 3.075109 1.077253 13 H 4.434699 4.658009 3.527149 2.455668 2.092212 14 H 4.596370 5.428995 4.106105 3.713240 2.092011 15 C 2.136441 2.134625 3.452675 2.729009 3.095921 16 H 2.557195 3.070948 3.850726 3.080442 2.839249 11 12 13 14 15 11 C 0.000000 12 H 2.072996 0.000000 13 H 1.074470 3.042217 0.000000 14 H 1.073454 2.416164 1.825232 0.000000 15 C 3.698643 3.563627 3.807296 4.493536 0.000000 16 H 3.190074 3.253725 3.390919 3.805575 1.075082 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537163 -0.683841 0.181281 2 1 0 -3.142353 0.060657 0.665724 3 1 0 -2.953717 -1.671618 0.125173 4 6 0 -0.702737 0.958522 -0.262433 5 6 0 0.659741 0.916957 0.481942 6 1 0 -0.536251 1.326481 -1.271819 7 1 0 -1.362820 1.659692 0.236050 8 1 0 1.010522 1.936853 0.615240 9 1 0 0.515555 0.483821 1.464729 10 6 0 1.696794 0.135340 -0.287148 11 6 0 2.274909 -0.970198 0.133004 12 1 0 1.955638 0.539027 -1.251777 13 1 0 2.041814 -1.402791 1.088522 14 1 0 3.006244 -1.487122 -0.458810 15 6 0 -1.351995 -0.401974 -0.317155 16 1 0 -0.771926 -1.173826 -0.789982 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0037508 1.9312824 1.6601280 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6769269705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692661144 A.U. after 9 cycles Convg = 0.1757D-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 0.000078795 0.000016776 0.000032270 2 1 -0.000001897 -0.000019536 0.000006727 3 1 -0.000002484 0.000002846 -0.000003644 4 6 0.000015244 -0.000066590 0.000014252 5 6 -0.000022396 0.000078958 -0.000028230 6 1 0.000003921 0.000005380 -0.000006796 7 1 0.000002279 0.000009896 -0.000001942 8 1 0.000009136 -0.000027146 -0.000011854 9 1 0.000001990 -0.000002298 -0.000004477 10 6 -0.000023871 -0.000033447 0.000069190 11 6 0.000045947 0.000002163 -0.000075325 12 1 -0.000015045 0.000013705 0.000012472 13 1 -0.000018228 0.000024522 0.000005343 14 1 -0.000004371 0.000002425 0.000005458 15 6 -0.000059786 0.000009681 -0.000029409 16 1 -0.000009235 -0.000017335 0.000015965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078958 RMS 0.000029793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000080670 RMS 0.000019987 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 1 2 3 4 5 6 DE= -9.84D-07 DEPred=-1.21D-06 R= 8.15D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 1.1355D+00 3.4999D-02 Trust test= 8.15D-01 RLast= 1.17D-02 DXMaxT set to 6.75D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00224 0.00239 0.00278 0.01260 0.01667 Eigenvalues --- 0.02653 0.02681 0.02961 0.03968 0.04159 Eigenvalues --- 0.04412 0.05280 0.05358 0.08995 0.09543 Eigenvalues --- 0.12498 0.12836 0.14409 0.15883 0.16000 Eigenvalues --- 0.16000 0.16010 0.16023 0.19746 0.21324 Eigenvalues --- 0.22004 0.23037 0.27684 0.28487 0.31895 Eigenvalues --- 0.36805 0.37163 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37317 0.37454 Eigenvalues --- 0.53920 0.62191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.70753404D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78853 0.16257 0.03392 0.01499 Iteration 1 RMS(Cart)= 0.00125942 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03110 0.00000 0.00001 -0.00002 0.00000 2.03109 R2 2.02859 0.00000 0.00001 -0.00001 -0.00001 2.02858 R3 2.48735 0.00008 0.00004 0.00010 0.00013 2.48749 R4 2.93496 0.00007 -0.00010 0.00026 0.00016 2.93513 R5 2.05448 -0.00001 0.00001 -0.00003 -0.00002 2.05446 R6 2.04914 0.00000 0.00002 -0.00002 0.00000 2.04914 R7 2.85059 -0.00001 -0.00007 0.00011 0.00004 2.85063 R8 2.05364 -0.00003 0.00004 -0.00011 -0.00007 2.05358 R9 2.04778 0.00000 0.00003 -0.00003 0.00000 2.04777 R10 2.85211 -0.00001 -0.00004 0.00005 0.00001 2.85212 R11 2.48767 0.00007 0.00002 0.00010 0.00013 2.48780 R12 2.03571 0.00001 0.00004 -0.00004 0.00000 2.03571 R13 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 R14 2.02853 0.00000 0.00001 -0.00002 -0.00001 2.02852 R15 2.03161 -0.00001 0.00002 -0.00005 -0.00002 2.03159 A1 2.02911 0.00000 -0.00012 0.00018 0.00006 2.02918 A2 2.12862 0.00001 0.00004 -0.00003 0.00001 2.12863 A3 2.12545 -0.00001 0.00008 -0.00015 -0.00007 2.12538 A4 1.89621 -0.00001 0.00009 -0.00013 -0.00004 1.89617 A5 1.90815 -0.00002 -0.00002 -0.00017 -0.00019 1.90796 A6 1.95070 0.00005 0.00004 0.00012 0.00016 1.95086 A7 1.87672 0.00001 -0.00010 0.00018 0.00009 1.87681 A8 1.91504 -0.00001 -0.00004 0.00012 0.00008 1.91511 A9 1.91544 -0.00002 0.00002 -0.00012 -0.00010 1.91534 A10 1.89319 -0.00002 0.00002 -0.00028 -0.00026 1.89293 A11 1.90567 0.00000 0.00005 0.00002 0.00007 1.90574 A12 1.95240 0.00003 0.00019 -0.00014 0.00005 1.95245 A13 1.88265 0.00001 -0.00011 0.00026 0.00015 1.88280 A14 1.90364 -0.00001 -0.00018 0.00009 -0.00009 1.90355 A15 1.92472 0.00000 0.00002 0.00006 0.00008 1.92480 A16 2.18222 -0.00001 0.00007 -0.00016 -0.00009 2.18213 A17 2.01234 0.00000 -0.00010 0.00012 0.00002 2.01236 A18 2.08861 0.00001 0.00004 0.00003 0.00007 2.08868 A19 2.12548 0.00000 0.00006 -0.00007 -0.00001 2.12546 A20 2.12662 -0.00001 0.00006 -0.00012 -0.00006 2.12656 A21 2.03108 0.00000 -0.00012 0.00019 0.00008 2.03116 A22 2.17359 -0.00001 0.00002 -0.00012 -0.00010 2.17349 A23 2.09281 0.00001 0.00001 0.00005 0.00007 2.09288 A24 2.01667 0.00000 -0.00003 0.00006 0.00004 2.01670 D1 0.01104 0.00001 0.00023 -0.00001 0.00022 0.01127 D2 3.13539 0.00002 0.00037 0.00012 0.00049 3.13588 D3 -3.13180 0.00000 0.00007 -0.00015 -0.00008 -3.13188 D4 -0.00745 0.00001 0.00021 -0.00002 0.00019 -0.00726 D5 1.16535 -0.00001 0.00031 0.00053 0.00084 1.16619 D6 -3.07044 -0.00001 0.00021 0.00070 0.00091 -3.06953 D7 -0.93509 0.00001 0.00041 0.00069 0.00110 -0.93399 D8 -0.87803 0.00000 0.00038 0.00048 0.00087 -0.87717 D9 1.16936 0.00000 0.00029 0.00065 0.00093 1.17029 D10 -2.97848 0.00001 0.00048 0.00064 0.00112 -2.97736 D11 -3.00224 0.00000 0.00034 0.00068 0.00102 -3.00122 D12 -0.95485 0.00000 0.00025 0.00084 0.00109 -0.95376 D13 1.18050 0.00002 0.00044 0.00083 0.00127 1.18178 D14 2.10943 0.00000 -0.00013 -0.00034 -0.00047 2.10896 D15 -1.01560 -0.00001 -0.00026 -0.00046 -0.00072 -1.01632 D16 -2.06911 0.00001 -0.00001 -0.00034 -0.00035 -2.06946 D17 1.08905 0.00000 -0.00014 -0.00047 -0.00061 1.08844 D18 -0.01057 0.00000 -0.00015 -0.00012 -0.00026 -0.01083 D19 -3.13560 0.00000 -0.00028 -0.00024 -0.00052 -3.13611 D20 -2.04487 -0.00002 -0.00026 -0.00125 -0.00151 -2.04638 D21 1.09067 -0.00001 -0.00002 -0.00105 -0.00108 1.08959 D22 2.14399 0.00000 -0.00028 -0.00088 -0.00116 2.14283 D23 -1.00366 0.00001 -0.00004 -0.00068 -0.00072 -1.00438 D24 0.07956 0.00000 -0.00005 -0.00128 -0.00133 0.07823 D25 -3.06809 0.00001 0.00019 -0.00108 -0.00089 -3.06898 D26 -0.00550 -0.00002 -0.00014 -0.00018 -0.00032 -0.00582 D27 3.13878 0.00001 0.00018 0.00019 0.00037 3.13914 D28 -3.14079 -0.00003 -0.00039 -0.00039 -0.00077 -3.14156 D29 0.00349 0.00000 -0.00007 -0.00002 -0.00009 0.00340 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003789 0.001800 NO RMS Displacement 0.001259 0.001200 NO Predicted change in Energy=-1.007345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205491 -1.232624 -4.380710 2 1 0 1.567080 -0.927640 -3.415594 3 1 0 1.933792 -1.647241 -5.051553 4 6 0 -1.131005 -0.523484 -3.835417 5 6 0 -1.806166 0.714787 -4.486014 6 1 0 -1.894088 -1.272785 -3.639980 7 1 0 -0.701533 -0.238081 -2.881512 8 1 0 -2.461200 1.175217 -3.751260 9 1 0 -1.043863 1.437769 -4.751445 10 6 0 -2.616851 0.338825 -5.702307 11 6 0 -2.376255 0.753383 -6.928434 12 1 0 -3.444896 -0.324733 -5.516554 13 1 0 -1.559886 1.415209 -7.152059 14 1 0 -2.986375 0.451300 -7.758369 15 6 0 -0.059514 -1.107222 -4.722378 16 1 0 -0.384506 -1.418334 -5.698782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074808 0.000000 3 H 1.073480 1.824463 0.000000 4 C 2.501887 2.760300 3.483504 0.000000 5 C 3.587976 3.901558 4.459405 1.553201 0.000000 6 H 3.187112 3.485564 4.097001 1.087172 2.161932 7 H 2.621727 2.430502 3.693203 1.084360 2.168548 8 H 4.431537 4.556502 5.382655 2.159186 1.086706 9 H 3.511130 3.767848 4.298114 2.166383 1.083634 10 C 4.338936 4.933383 5.007623 2.537044 1.509279 11 C 4.823279 5.542181 5.278464 3.570405 2.508367 12 H 4.872423 5.467854 5.558375 2.867022 2.197282 13 H 4.726384 5.406295 5.098677 3.865564 2.767497 14 H 5.640560 6.441671 5.994895 4.447713 3.488642 15 C 1.316320 2.094216 2.091230 1.508491 2.535030 16 H 2.073617 3.043421 2.417810 2.197760 2.835864 6 7 8 9 10 6 H 0.000000 7 H 1.751592 0.000000 8 H 2.515296 2.418739 0.000000 9 H 3.050466 2.534228 1.754465 0.000000 10 C 2.715302 3.458055 2.128464 2.141519 0.000000 11 C 3.892528 4.490576 3.206181 2.642524 1.316485 12 H 2.612535 3.804865 2.516698 3.075185 1.077252 13 H 4.435280 4.659153 3.526386 2.455552 2.092261 14 H 4.596378 5.429501 4.105702 3.713229 2.092030 15 C 2.136506 2.134568 3.452635 2.728877 3.096980 16 H 2.557086 3.070914 3.851234 3.080507 2.840948 11 12 13 14 15 11 C 0.000000 12 H 2.073098 0.000000 13 H 1.074467 3.042292 0.000000 14 H 1.073449 2.416237 1.825268 0.000000 15 C 3.700787 3.564241 3.810134 4.495859 0.000000 16 H 3.193034 3.255020 3.394481 3.808826 1.075070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538050 -0.683409 0.181450 2 1 0 -3.142827 0.061468 0.665820 3 1 0 -2.955133 -1.670958 0.125324 4 6 0 -0.702835 0.958015 -0.262567 5 6 0 0.659532 0.916155 0.482172 6 1 0 -0.535978 1.325841 -1.271926 7 1 0 -1.362696 1.659460 0.235824 8 1 0 1.009893 1.936078 0.616090 9 1 0 0.515244 0.482305 1.464626 10 6 0 1.697048 0.135493 -0.287277 11 6 0 2.276498 -0.969409 0.132918 12 1 0 1.955327 0.539496 -1.251926 13 1 0 2.044454 -1.401834 1.088765 14 1 0 3.008336 -1.485504 -0.458987 15 6 0 -1.352752 -0.402192 -0.317233 16 1 0 -0.773259 -1.174260 -0.790386 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0094821 1.9296904 1.6593632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6590788979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692661210 A.U. after 8 cycles Convg = 0.2709D-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 -0.000020362 -0.000000376 -0.000005180 2 1 -0.000000310 -0.000003933 -0.000000869 3 1 0.000004638 0.000005076 -0.000001112 4 6 0.000036358 -0.000014226 0.000002710 5 6 -0.000022328 0.000000354 -0.000020960 6 1 0.000005381 0.000000897 -0.000001053 7 1 -0.000000920 -0.000003973 0.000004393 8 1 -0.000003463 0.000003560 -0.000000676 9 1 -0.000004593 -0.000001960 0.000001991 10 6 0.000020917 0.000022988 -0.000009878 11 6 -0.000009915 -0.000003406 0.000016911 12 1 -0.000000290 -0.000001466 0.000004297 13 1 0.000000480 -0.000003905 -0.000002222 14 1 0.000004423 -0.000002571 -0.000003737 15 6 -0.000005754 0.000004947 0.000021695 16 1 -0.000004262 -0.000002006 -0.000006309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036358 RMS 0.000010436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024773 RMS 0.000006940 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 1 2 3 4 5 6 7 DE= -6.51D-08 DEPred=-1.01D-07 R= 6.46D-01 Trust test= 6.46D-01 RLast= 4.52D-03 DXMaxT set to 6.75D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00235 0.00242 0.00343 0.01262 0.01671 Eigenvalues --- 0.02652 0.02689 0.02888 0.03970 0.04400 Eigenvalues --- 0.04671 0.05228 0.05373 0.08970 0.09429 Eigenvalues --- 0.12656 0.12811 0.14590 0.15815 0.15943 Eigenvalues --- 0.16000 0.16001 0.16033 0.20045 0.21415 Eigenvalues --- 0.21994 0.23923 0.27843 0.28597 0.29971 Eigenvalues --- 0.36744 0.37177 0.37189 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37277 0.37369 0.37531 Eigenvalues --- 0.53924 0.62716 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.86591626D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.70903 0.25908 0.03530 -0.00003 -0.00338 Iteration 1 RMS(Cart)= 0.00047141 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R2 2.02858 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.48749 -0.00002 -0.00003 0.00001 -0.00002 2.48747 R4 2.93513 0.00002 -0.00002 0.00011 0.00009 2.93522 R5 2.05446 0.00000 0.00000 -0.00001 -0.00001 2.05445 R6 2.04914 0.00000 -0.00001 0.00002 0.00001 2.04915 R7 2.85063 -0.00002 -0.00003 -0.00005 -0.00008 2.85056 R8 2.05358 0.00000 0.00001 -0.00001 0.00000 2.05358 R9 2.04777 -0.00001 0.00000 0.00000 -0.00001 2.04777 R10 2.85212 -0.00002 -0.00001 -0.00005 -0.00006 2.85207 R11 2.48780 -0.00001 -0.00003 0.00001 -0.00002 2.48778 R12 2.03571 0.00000 0.00000 0.00001 0.00001 2.03572 R13 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R14 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03159 0.00001 0.00001 0.00001 0.00002 2.03160 A1 2.02918 0.00000 -0.00004 0.00001 -0.00003 2.02915 A2 2.12863 0.00000 0.00000 0.00001 0.00001 2.12864 A3 2.12538 0.00000 0.00003 -0.00001 0.00002 2.12540 A4 1.89617 0.00000 0.00003 -0.00006 -0.00002 1.89615 A5 1.90796 0.00001 0.00008 -0.00002 0.00006 1.90802 A6 1.95086 -0.00002 -0.00005 0.00002 -0.00003 1.95082 A7 1.87681 0.00000 -0.00005 0.00004 -0.00001 1.87680 A8 1.91511 0.00000 -0.00005 -0.00001 -0.00006 1.91506 A9 1.91534 0.00001 0.00003 0.00004 0.00007 1.91541 A10 1.89293 0.00001 0.00011 -0.00008 0.00003 1.89296 A11 1.90574 0.00000 -0.00001 -0.00001 -0.00002 1.90572 A12 1.95245 0.00000 -0.00002 0.00001 0.00000 1.95245 A13 1.88280 0.00000 -0.00008 0.00007 0.00000 1.88279 A14 1.90355 0.00000 0.00000 0.00001 0.00002 1.90357 A15 1.92480 0.00000 -0.00001 -0.00001 -0.00002 1.92479 A16 2.18213 0.00001 0.00004 0.00001 0.00005 2.18218 A17 2.01236 -0.00001 -0.00001 -0.00004 -0.00006 2.01231 A18 2.08868 0.00000 -0.00003 0.00004 0.00001 2.08869 A19 2.12546 0.00000 0.00001 0.00000 0.00001 2.12548 A20 2.12656 0.00000 0.00003 -0.00001 0.00002 2.12658 A21 2.03116 0.00000 -0.00004 0.00001 -0.00003 2.03113 A22 2.17349 0.00000 0.00005 -0.00002 0.00003 2.17352 A23 2.09288 0.00000 -0.00002 0.00003 0.00001 2.09289 A24 2.01670 0.00000 -0.00002 -0.00001 -0.00004 2.01666 D1 0.01127 0.00000 -0.00004 0.00020 0.00016 0.01143 D2 3.13588 0.00000 -0.00005 0.00015 0.00010 3.13598 D3 -3.13188 0.00001 0.00002 0.00016 0.00018 -3.13170 D4 -0.00726 0.00000 0.00000 0.00011 0.00011 -0.00715 D5 1.16619 0.00000 -0.00007 -0.00032 -0.00039 1.16580 D6 -3.06953 0.00000 -0.00010 -0.00029 -0.00039 -3.06992 D7 -0.93399 0.00000 -0.00013 -0.00029 -0.00043 -0.93442 D8 -0.87717 0.00000 -0.00007 -0.00033 -0.00040 -0.87756 D9 1.17029 0.00000 -0.00011 -0.00029 -0.00040 1.16990 D10 -2.97736 0.00000 -0.00014 -0.00030 -0.00043 -2.97779 D11 -3.00122 -0.00001 -0.00013 -0.00037 -0.00050 -3.00172 D12 -0.95376 0.00000 -0.00017 -0.00033 -0.00050 -0.95426 D13 1.18178 -0.00001 -0.00020 -0.00034 -0.00054 1.18124 D14 2.10896 0.00000 0.00027 0.00002 0.00030 2.10926 D15 -1.01632 0.00001 0.00029 0.00007 0.00036 -1.01596 D16 -2.06946 0.00000 0.00025 -0.00005 0.00021 -2.06925 D17 1.08844 0.00000 0.00027 0.00000 0.00027 1.08871 D18 -0.01083 0.00000 0.00018 0.00002 0.00020 -0.01063 D19 -3.13611 0.00000 0.00020 0.00007 0.00026 -3.13585 D20 -2.04638 0.00001 0.00056 0.00006 0.00062 -2.04576 D21 1.08959 0.00000 0.00047 0.00002 0.00049 1.09008 D22 2.14283 0.00000 0.00043 0.00014 0.00058 2.14341 D23 -1.00438 0.00000 0.00034 0.00011 0.00045 -1.00393 D24 0.07823 0.00000 0.00053 0.00005 0.00058 0.07881 D25 -3.06898 0.00000 0.00044 0.00001 0.00045 -3.06853 D26 -0.00582 0.00000 -0.00001 -0.00007 -0.00008 -0.00589 D27 3.13914 -0.00001 -0.00012 -0.00006 -0.00018 3.13896 D28 -3.14156 0.00000 0.00009 -0.00003 0.00006 -3.14150 D29 0.00340 0.00000 -0.00002 -0.00003 -0.00005 0.00335 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001421 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-1.625562D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5532 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0872 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5085 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0867 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0836 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5093 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3165 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0773 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0745 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0751 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2634 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.9613 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.7753 -DE/DX = 0.0 ! ! A4 A(5,4,6) 108.6427 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.3181 -DE/DX = 0.0 ! ! A6 A(5,4,15) 111.776 -DE/DX = 0.0 ! ! A7 A(6,4,7) 107.5331 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.728 -DE/DX = 0.0 ! ! A9 A(7,4,15) 109.7409 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.4567 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.1908 -DE/DX = 0.0 ! ! A12 A(4,5,10) 111.8672 -DE/DX = 0.0 ! ! A13 A(8,5,9) 107.8764 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.0656 -DE/DX = 0.0 ! ! A15 A(9,5,10) 110.283 -DE/DX = 0.0 ! ! A16 A(5,10,11) 125.0268 -DE/DX = 0.0 ! ! A17 A(5,10,12) 115.2999 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.6726 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.7801 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.8429 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.3767 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.5319 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.9131 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.5486 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 0.6456 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 179.6729 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -179.4434 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.4161 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 66.818 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -175.8712 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) -53.5139 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) -50.258 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 67.0527 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -170.5899 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -171.9573 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) -54.6466 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 67.7107 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 120.8347 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -58.2308 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -118.5714 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) 62.3631 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -0.6206 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -179.6861 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) -117.2491 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) 62.429 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) 122.7751 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) -57.5469 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 4.4822 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -175.8398 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) -0.3332 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) 179.8597 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) -179.9982 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) 0.1947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205491 -1.232624 -4.380710 2 1 0 1.567080 -0.927640 -3.415594 3 1 0 1.933792 -1.647241 -5.051553 4 6 0 -1.131005 -0.523484 -3.835417 5 6 0 -1.806166 0.714787 -4.486014 6 1 0 -1.894088 -1.272785 -3.639980 7 1 0 -0.701533 -0.238081 -2.881512 8 1 0 -2.461200 1.175217 -3.751260 9 1 0 -1.043863 1.437769 -4.751445 10 6 0 -2.616851 0.338825 -5.702307 11 6 0 -2.376255 0.753383 -6.928434 12 1 0 -3.444896 -0.324733 -5.516554 13 1 0 -1.559886 1.415209 -7.152059 14 1 0 -2.986375 0.451300 -7.758369 15 6 0 -0.059514 -1.107222 -4.722378 16 1 0 -0.384506 -1.418334 -5.698782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074808 0.000000 3 H 1.073480 1.824463 0.000000 4 C 2.501887 2.760300 3.483504 0.000000 5 C 3.587976 3.901558 4.459405 1.553201 0.000000 6 H 3.187112 3.485564 4.097001 1.087172 2.161932 7 H 2.621727 2.430502 3.693203 1.084360 2.168548 8 H 4.431537 4.556502 5.382655 2.159186 1.086706 9 H 3.511130 3.767848 4.298114 2.166383 1.083634 10 C 4.338936 4.933383 5.007623 2.537044 1.509279 11 C 4.823279 5.542181 5.278464 3.570405 2.508367 12 H 4.872423 5.467854 5.558375 2.867022 2.197282 13 H 4.726384 5.406295 5.098677 3.865564 2.767497 14 H 5.640560 6.441671 5.994895 4.447713 3.488642 15 C 1.316320 2.094216 2.091230 1.508491 2.535030 16 H 2.073617 3.043421 2.417810 2.197760 2.835864 6 7 8 9 10 6 H 0.000000 7 H 1.751592 0.000000 8 H 2.515296 2.418739 0.000000 9 H 3.050466 2.534228 1.754465 0.000000 10 C 2.715302 3.458055 2.128464 2.141519 0.000000 11 C 3.892528 4.490576 3.206181 2.642524 1.316485 12 H 2.612535 3.804865 2.516698 3.075185 1.077252 13 H 4.435280 4.659153 3.526386 2.455552 2.092261 14 H 4.596378 5.429501 4.105702 3.713229 2.092030 15 C 2.136506 2.134568 3.452635 2.728877 3.096980 16 H 2.557086 3.070914 3.851234 3.080507 2.840948 11 12 13 14 15 11 C 0.000000 12 H 2.073098 0.000000 13 H 1.074467 3.042292 0.000000 14 H 1.073449 2.416237 1.825268 0.000000 15 C 3.700787 3.564241 3.810134 4.495859 0.000000 16 H 3.193034 3.255020 3.394481 3.808826 1.075070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538050 -0.683409 0.181450 2 1 0 -3.142827 0.061468 0.665820 3 1 0 -2.955133 -1.670958 0.125324 4 6 0 -0.702835 0.958015 -0.262567 5 6 0 0.659532 0.916155 0.482172 6 1 0 -0.535978 1.325841 -1.271926 7 1 0 -1.362696 1.659460 0.235824 8 1 0 1.009893 1.936078 0.616090 9 1 0 0.515244 0.482305 1.464626 10 6 0 1.697048 0.135493 -0.287277 11 6 0 2.276498 -0.969409 0.132918 12 1 0 1.955327 0.539496 -1.251926 13 1 0 2.044454 -1.401834 1.088765 14 1 0 3.008336 -1.485504 -0.458987 15 6 0 -1.352752 -0.402192 -0.317233 16 1 0 -0.773259 -1.174260 -0.790386 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0094821 1.9296904 1.6593632 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18424 0.19627 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35808 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38940 0.43553 0.50525 0.52538 Alpha virt. eigenvalues -- 0.59830 0.60600 0.86675 0.87432 0.94278 Alpha virt. eigenvalues -- 0.95011 0.96970 1.01303 1.02699 1.04079 Alpha virt. eigenvalues -- 1.08674 1.10366 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17223 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38374 1.40005 1.40321 1.43619 Alpha virt. eigenvalues -- 1.44694 1.53751 1.59653 1.63873 1.66021 Alpha virt. eigenvalues -- 1.73928 1.77059 2.01323 2.08153 2.33002 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195740 0.399795 0.396777 -0.080357 0.000540 0.000665 2 H 0.399795 0.472538 -0.021970 -0.001840 0.000013 0.000083 3 H 0.396777 -0.021970 0.467841 0.002671 -0.000070 -0.000066 4 C -0.080357 -0.001840 0.002671 5.462630 0.248827 0.383749 5 C 0.000540 0.000013 -0.000070 0.248827 5.455979 -0.048720 6 H 0.000665 0.000083 -0.000066 0.383749 -0.048720 0.514249 7 H 0.001973 0.002396 0.000058 0.393966 -0.037519 -0.023283 8 H -0.000026 -0.000001 0.000001 -0.044846 0.386848 -0.000456 9 H 0.000863 0.000046 -0.000011 -0.041342 0.388732 0.003157 10 C 0.000198 -0.000001 0.000001 -0.091478 0.270163 -0.001457 11 C 0.000054 0.000000 0.000000 0.000618 -0.078898 0.000180 12 H 0.000000 0.000000 0.000000 0.000036 -0.040625 0.001980 13 H 0.000004 0.000000 0.000000 0.000001 -0.001786 0.000006 14 H 0.000000 0.000000 0.000000 -0.000071 0.002579 0.000000 15 C 0.544566 -0.054816 -0.051775 0.265669 -0.090463 -0.048360 16 H -0.038972 0.002189 -0.001941 -0.039527 -0.001724 -0.000048 7 8 9 10 11 12 1 C 0.001973 -0.000026 0.000863 0.000198 0.000054 0.000000 2 H 0.002396 -0.000001 0.000046 -0.000001 0.000000 0.000000 3 H 0.000058 0.000001 -0.000011 0.000001 0.000000 0.000000 4 C 0.393966 -0.044846 -0.041342 -0.091478 0.000618 0.000036 5 C -0.037519 0.386848 0.388732 0.270163 -0.078898 -0.040625 6 H -0.023283 -0.000456 0.003157 -0.001457 0.000180 0.001980 7 H 0.491683 -0.002194 -0.000743 0.003526 -0.000048 -0.000037 8 H -0.002194 0.503832 -0.021918 -0.048696 0.001056 -0.000652 9 H -0.000743 -0.021918 0.489406 -0.048849 0.001850 0.002208 10 C 0.003526 -0.048696 -0.048849 5.288875 0.541983 0.397754 11 C -0.000048 0.001056 0.001850 0.541983 5.195648 -0.041055 12 H -0.000037 -0.000652 0.002208 0.397754 -0.041055 0.460397 13 H 0.000000 0.000055 0.002247 -0.054378 0.399409 0.002299 14 H 0.000001 -0.000063 0.000054 -0.051580 0.395993 -0.002096 15 C -0.050613 0.004086 -0.000315 -0.000156 0.000111 0.000154 16 H 0.002173 0.000020 0.000339 0.004257 0.001670 0.000078 13 14 15 16 1 C 0.000004 0.000000 0.544566 -0.038972 2 H 0.000000 0.000000 -0.054816 0.002189 3 H 0.000000 0.000000 -0.051775 -0.001941 4 C 0.000001 -0.000071 0.265669 -0.039527 5 C -0.001786 0.002579 -0.090463 -0.001724 6 H 0.000006 0.000000 -0.048360 -0.000048 7 H 0.000000 0.000001 -0.050613 0.002173 8 H 0.000055 -0.000063 0.004086 0.000020 9 H 0.002247 0.000054 -0.000315 0.000339 10 C -0.054378 -0.051580 -0.000156 0.004257 11 C 0.399409 0.395993 0.000111 0.001670 12 H 0.002299 -0.002096 0.000154 0.000078 13 H 0.464954 -0.021368 0.000066 0.000050 14 H -0.021368 0.466347 0.000002 0.000035 15 C 0.000066 0.000002 5.290669 0.394990 16 H 0.000050 0.000035 0.394990 0.441890 Mulliken atomic charges: 1 1 C -0.421819 2 H 0.201569 3 H 0.208484 4 C -0.458706 5 C -0.453875 6 H 0.218319 7 H 0.218663 8 H 0.222954 9 H 0.224275 10 C -0.210163 11 C -0.418572 12 H 0.219558 13 H 0.208442 14 H 0.210165 15 C -0.203816 16 H 0.234522 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011766 4 C -0.021724 5 C -0.006647 10 C 0.009396 11 C 0.000035 15 C 0.030706 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.1264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1587 Y= 0.2969 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0486 YY= -37.4396 ZZ= -39.2176 XY= -0.8901 XZ= -2.1004 YZ= -0.1629 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1467 YY= 1.4623 ZZ= -0.3156 XY= -0.8901 XZ= -2.1004 YZ= -0.1629 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7450 YYY= -0.4699 ZZZ= -0.0857 XYY= -0.1339 XXY= -4.9319 XXZ= 1.0561 XZZ= 4.0072 YZZ= 0.8148 YYZ= 0.1324 XYZ= -1.8121 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -769.0037 YYYY= -212.8345 ZZZZ= -90.0164 XXXY= -11.2326 XXXZ= -30.2872 YYYX= 2.8119 YYYZ= 1.4255 ZZZX= -2.5781 ZZZY= -2.9709 XXYY= -148.5522 XXZZ= -145.9018 YYZZ= -50.9495 XXYZ= 1.2996 YYXZ= 0.0259 ZZXY= -3.3548 N-N= 2.176590788979D+02 E-N=-9.735348227430D+02 KE= 2.312809128987D+02 1|1|UNPC-CHWS-265|FOpt|RHF|3-21G|C6H10|JL5810|11-Mar-2013|0||# opt hf/ 3-21g||1-5 hexadiene HF gauche 3 3-21G optimisation||0,1|C,1.205490676 7,-1.2326242257,-4.3807104124|H,1.5670800715,-0.9276398766,-3.41559437 56|H,1.9337915595,-1.6472413378,-5.0515531854|C,-1.1310054589,-0.52348 40772,-3.8354167053|C,-1.8061659154,0.7147869043,-4.4860144895|H,-1.89 40879527,-1.2727852028,-3.6399797246|H,-0.7015326361,-0.2380805216,-2. 8815119603|H,-2.461199647,1.1752165403,-3.7512598518|H,-1.0438631551,1 .4377690454,-4.7514448035|C,-2.6168507267,0.3388253926,-5.7023066177|C ,-2.3762549855,0.7533834518,-6.9284340892|H,-3.4448960359,-0.324733063 5,-5.5165540179|H,-1.5598859425,1.4152094228,-7.1520586354|H,-2.986375 44,0.4513002743,-7.7583687225|C,-0.0595140327,-1.1072219012,-4.7223779 102|H,-0.3845060492,-1.4183342152,-5.6987815985||Version=EM64W-G09RevC .01|State=1-A|HF=-231.6926612|RMSD=2.709e-009|RMSF=1.044e-005|Dipole=- 0.1088012,0.0309634,0.0718232|Quadrupole=0.3844513,-1.6424354,1.257984 1,1.0905116,-0.0730005,0.6815267|PG=C01 [X(C6H10)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:13:55 2013.