Entering Link 1 = C:\G09W\l1.exe PID= 6284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 05-Feb-2014 ****************************************** %chk=F:\CompPHYS\Aditional part1\JG_Cope_OPT_HF3-21G_Gauche6.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.40671 -0.49269 -1.73208 C 1.43226 -0.67817 -0.59831 H 0.49106 0.33989 -2.39886 C 1.06239 -1.92268 0.22993 H 2.40833 -0.80599 -1.01766 H 1.42575 0.18548 0.03333 C 1.23168 -3.18468 -0.63627 H 1.70468 -1.98701 1.08329 H 0.04547 -1.84621 0.55387 H 2.18415 -3.15505 -1.12292 C -0.6026 -1.38396 -1.8853 H -1.31516 -1.25509 -2.67305 H -0.68695 -2.21654 -1.21851 C 0.2353 -3.95074 -1.14318 H -0.71717 -3.98036 -0.65654 H 0.40108 -4.52596 -2.03005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 109.3285 estimate D2E/DX2 ! ! A17 A(4,7,14) 126.3556 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 178.52 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -61.48 estimate D2E/DX2 ! ! D3 D(3,1,2,6) 58.52 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -1.48 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 118.52 estimate D2E/DX2 ! ! D6 D(11,1,2,6) -121.48 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,4,7) 66.58 estimate D2E/DX2 ! ! D12 D(1,2,4,8) -173.42 estimate D2E/DX2 ! ! D13 D(1,2,4,9) -53.42 estimate D2E/DX2 ! ! D14 D(5,2,4,7) -53.42 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 66.58 estimate D2E/DX2 ! ! D16 D(5,2,4,9) -173.42 estimate D2E/DX2 ! ! D17 D(6,2,4,7) -173.42 estimate D2E/DX2 ! ! D18 D(6,2,4,8) -53.42 estimate D2E/DX2 ! ! D19 D(6,2,4,9) 66.58 estimate D2E/DX2 ! ! D20 D(2,4,7,10) 48.3634 estimate D2E/DX2 ! ! D21 D(2,4,7,14) -108.0 estimate D2E/DX2 ! ! D22 D(8,4,7,10) -71.6366 estimate D2E/DX2 ! ! D23 D(8,4,7,14) 132.0 estimate D2E/DX2 ! ! D24 D(9,4,7,10) 168.3634 estimate D2E/DX2 ! ! D25 D(9,4,7,14) 12.0 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -25.9041 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 154.0959 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406713 -0.492688 -1.732082 2 6 0 1.432264 -0.678165 -0.598308 3 1 0 0.491062 0.339891 -2.398864 4 6 0 1.062387 -1.922679 0.229928 5 1 0 2.408331 -0.805990 -1.017659 6 1 0 1.425749 0.185483 0.033331 7 6 0 1.231679 -3.184675 -0.636275 8 1 0 1.704681 -1.987006 1.083286 9 1 0 0.045474 -1.846207 0.553874 10 1 0 2.184151 -3.155054 -1.122916 11 6 0 -0.602604 -1.383963 -1.885295 12 1 0 -1.315163 -1.255091 -2.673046 13 1 0 -0.686953 -2.216542 -1.218514 14 6 0 0.235302 -3.950735 -1.143179 15 1 0 -0.717170 -3.980357 -0.656537 16 1 0 0.401083 -4.525957 -2.030048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 3.515136 0.000000 5 H 2.148263 1.070000 2.626155 2.148263 0.000000 6 H 2.148263 1.070000 2.610182 2.148263 1.747303 7 C 3.021284 2.514809 4.009713 1.540000 2.681064 8 H 3.441512 2.148263 4.360354 1.070000 2.510755 9 H 2.681064 2.148263 3.700843 1.070000 3.022393 10 H 3.258614 2.641122 4.087693 2.146460 2.362083 11 C 1.355200 2.509019 2.105120 2.745283 3.186311 12 H 2.105120 3.490808 2.425200 3.811256 4.099562 13 H 2.105120 2.691159 3.052261 2.290093 3.407460 14 C 3.512019 3.526941 4.477905 2.585053 3.824556 15 H 3.818867 3.940549 4.812491 2.861237 4.469425 16 H 4.044265 4.233050 4.880636 3.510252 4.346508 6 7 8 9 10 6 H 0.000000 7 C 3.441512 0.000000 8 H 2.428974 2.148263 0.000000 9 H 2.510755 2.148263 1.747303 0.000000 10 H 3.615422 1.070000 2.541960 3.016396 0.000000 11 C 3.202890 2.857833 3.807847 2.565779 3.388804 12 H 4.112461 3.789213 4.874955 3.551587 4.272934 13 H 3.435164 2.226529 3.327293 1.953192 3.022116 14 C 4.462022 1.355200 3.312469 2.710177 2.105120 15 H 4.735213 2.105120 3.586891 2.569302 3.052261 16 H 5.244535 2.105120 4.223564 3.739541 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.800204 3.465679 1.965618 0.000000 15 H 2.874758 3.442525 1.851425 1.070000 0.000000 16 H 3.301586 3.749335 2.678770 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.520919 0.593561 -0.234992 2 6 0 1.222665 -0.915927 -0.171041 3 1 0 2.434566 0.940391 -0.670718 4 6 0 -0.128837 -1.142834 0.531494 5 1 0 1.179883 -1.313399 -1.163555 6 1 0 1.997249 -1.409598 0.377783 7 6 0 -1.263089 -0.575208 -0.341932 8 1 0 -0.282686 -2.191437 0.678680 9 1 0 -0.125935 -0.646278 1.479293 10 1 0 -1.141875 -0.919726 -1.347673 11 6 0 0.626209 1.482636 0.260595 12 1 0 0.833438 2.531437 0.216162 13 1 0 -0.287439 1.135807 0.696320 14 6 0 -1.987777 0.542152 -0.091132 15 1 0 -2.108992 0.886669 0.914609 16 1 0 -2.438740 1.079849 -0.898854 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0779033 3.2238640 2.2406323 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0699185695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.646210128 A.U. after 13 cycles Convg = 0.7909D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17511 -11.16868 -11.16811 -11.16662 -11.16393 Alpha occ. eigenvalues -- -11.14735 -1.10503 -1.02639 -0.97459 -0.87022 Alpha occ. eigenvalues -- -0.77694 -0.73174 -0.66930 -0.62788 -0.61947 Alpha occ. eigenvalues -- -0.56288 -0.55290 -0.53642 -0.49010 -0.48177 Alpha occ. eigenvalues -- -0.46949 -0.36625 -0.32077 Alpha virt. eigenvalues -- 0.16117 0.20116 0.28053 0.29509 0.31224 Alpha virt. eigenvalues -- 0.32937 0.35632 0.36119 0.36544 0.37909 Alpha virt. eigenvalues -- 0.38426 0.40799 0.43636 0.50444 0.53481 Alpha virt. eigenvalues -- 0.57911 0.59776 0.89411 0.92742 0.94934 Alpha virt. eigenvalues -- 0.96340 0.97492 1.01522 1.03356 1.05133 Alpha virt. eigenvalues -- 1.06268 1.08602 1.11192 1.12414 1.18685 Alpha virt. eigenvalues -- 1.20452 1.23722 1.30340 1.32894 1.34912 Alpha virt. eigenvalues -- 1.36312 1.38667 1.39700 1.41592 1.43347 Alpha virt. eigenvalues -- 1.46933 1.50351 1.62546 1.65109 1.68501 Alpha virt. eigenvalues -- 1.79259 1.84688 2.02146 2.12056 2.29017 Alpha virt. eigenvalues -- 2.58753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286853 0.271159 0.403336 -0.084493 -0.046487 -0.044703 2 C 0.271159 5.439736 -0.032243 0.257708 0.380083 0.389616 3 H 0.403336 -0.032243 0.451738 0.002075 -0.000439 -0.000462 4 C -0.084493 0.257708 0.002075 5.503986 -0.044055 -0.039561 5 H -0.046487 0.380083 -0.000439 -0.044055 0.507863 -0.024995 6 H -0.044703 0.389616 -0.000462 -0.039561 -0.024995 0.488515 7 C 0.004788 -0.094164 -0.000163 0.268581 -0.001739 0.003530 8 H 0.003595 -0.043087 -0.000027 0.389605 -0.000420 -0.002144 9 H -0.001153 -0.043268 0.000002 0.387527 0.003389 -0.001642 10 H 0.000260 -0.000871 -0.000015 -0.054555 0.003561 -0.000015 11 C 0.540265 -0.077548 -0.040740 -0.011091 0.001071 0.001261 12 H -0.048570 0.002782 -0.001763 0.000054 -0.000051 -0.000052 13 H -0.054882 -0.004261 0.001917 -0.006485 0.000179 0.000038 14 C 0.001432 -0.000051 -0.000041 -0.070677 0.000216 -0.000034 15 H 0.000204 0.000083 -0.000002 -0.001263 0.000006 -0.000001 16 H -0.000002 -0.000116 0.000001 0.002629 -0.000004 0.000001 7 8 9 10 11 12 1 C 0.004788 0.003595 -0.001153 0.000260 0.540265 -0.048570 2 C -0.094164 -0.043087 -0.043268 -0.000871 -0.077548 0.002782 3 H -0.000163 -0.000027 0.000002 -0.000015 -0.040740 -0.001763 4 C 0.268581 0.389605 0.387527 -0.054555 -0.011091 0.000054 5 H -0.001739 -0.000420 0.003389 0.003561 0.001071 -0.000051 6 H 0.003530 -0.002144 -0.001642 -0.000015 0.001261 -0.000052 7 C 5.286315 -0.040615 -0.047673 0.396420 -0.033208 0.000363 8 H -0.040615 0.479272 -0.020759 -0.000086 0.000077 0.000000 9 H -0.047673 -0.020759 0.497082 0.002878 -0.001255 0.000004 10 H 0.396420 -0.000086 0.002878 0.477399 0.000061 -0.000006 11 C -0.033208 0.000077 -0.001255 0.000061 5.263148 0.395046 12 H 0.000363 0.000000 0.000004 -0.000006 0.395046 0.467666 13 H -0.014757 0.000360 -0.000269 0.000376 0.410389 -0.020191 14 C 0.552015 0.001894 -0.000109 -0.041200 -0.042401 0.000745 15 H -0.057888 -0.000019 0.002022 0.002337 -0.005041 0.000080 16 H -0.048041 -0.000048 0.000024 -0.002185 0.001354 -0.000044 13 14 15 16 1 C -0.054882 0.001432 0.000204 -0.000002 2 C -0.004261 -0.000051 0.000083 -0.000116 3 H 0.001917 -0.000041 -0.000002 0.000001 4 C -0.006485 -0.070677 -0.001263 0.002629 5 H 0.000179 0.000216 0.000006 -0.000004 6 H 0.000038 -0.000034 -0.000001 0.000001 7 C -0.014757 0.552015 -0.057888 -0.048041 8 H 0.000360 0.001894 -0.000019 -0.000048 9 H -0.000269 -0.000109 0.002022 0.000024 10 H 0.000376 -0.041200 0.002337 -0.002185 11 C 0.410389 -0.042401 -0.005041 0.001354 12 H -0.020191 0.000745 0.000080 -0.000044 13 H 0.476696 -0.016244 -0.003008 0.000017 14 C -0.016244 5.276953 0.399213 0.393108 15 H -0.003008 0.399213 0.470524 -0.017969 16 H 0.000017 0.393108 -0.017969 0.449478 Mulliken atomic charges: 1 1 C -0.231602 2 C -0.445557 3 H 0.216824 4 C -0.499985 5 H 0.221823 6 H 0.230648 7 C -0.173765 8 H 0.232401 9 H 0.223201 10 H 0.215639 11 C -0.401387 12 H 0.203936 13 H 0.230126 14 C -0.454819 15 H 0.210720 16 H 0.221797 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014777 2 C 0.006913 4 C -0.044383 7 C 0.041875 11 C 0.032675 14 C -0.022302 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 610.7285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3196 Y= -0.1456 Z= -0.1158 Tot= 0.3698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2255 YY= -37.7918 ZZ= -39.0715 XY= -2.3837 XZ= -0.9390 YZ= 0.3946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1959 YY= 1.2378 ZZ= -0.0419 XY= -2.3837 XZ= -0.9390 YZ= 0.3946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.9069 YYY= 1.5897 ZZZ= -1.0251 XYY= 0.9940 XXY= 5.2412 XXZ= -3.1568 XZZ= -3.0561 YZZ= -1.6720 YYZ= -0.1071 XYZ= -1.5187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -468.6580 YYYY= -280.4614 ZZZZ= -92.0784 XXXY= -14.5482 XXXZ= -4.2355 YYYX= 0.4200 YYYZ= -0.8367 ZZZX= -0.7799 ZZZY= 2.2454 XXYY= -122.3462 XXZZ= -88.6899 YYZZ= -66.0597 XXYZ= -5.4794 YYXZ= -0.3290 ZZXY= -4.9348 N-N= 2.280699185695D+02 E-N=-9.943432595095D+02 KE= 2.312548847817D+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 -0.030661345 -0.037781525 0.006355640 2 6 -0.024908765 -0.008572403 -0.016008589 3 1 0.004780058 0.002311240 -0.001115830 4 6 0.004722492 -0.024114898 0.000388183 5 1 0.011510006 0.001856202 -0.003247546 6 1 0.002325518 0.008744699 0.006297868 7 6 -0.028412662 -0.001433323 -0.026560861 8 1 0.005213193 0.000829924 0.010500447 9 1 -0.005881427 0.002234018 0.009468930 10 1 0.004969158 -0.009997750 -0.004287500 11 6 0.025239661 0.048977767 0.002994410 12 1 -0.003544044 -0.001914068 -0.001215954 13 1 -0.014031225 0.021920155 -0.017658627 14 6 0.055106933 0.008686433 0.034831991 15 1 -0.005333148 -0.001868617 -0.005223398 16 1 -0.001094403 -0.009877851 0.004480836 ------------------------------------------------------------------- Cartesian Forces: Max 0.055106933 RMS 0.017523849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.146179019 RMS 0.031028213 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 0.01596 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 0.15245 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22237 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=-1.78638643D-01 EMin= 2.36824043D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.31101816 RMS(Int)= 0.01624607 Iteration 2 RMS(Cart)= 0.03889578 RMS(Int)= 0.00095000 Iteration 3 RMS(Cart)= 0.00082092 RMS(Int)= 0.00090378 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00090378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.02400 0.00000 0.02629 0.02629 2.93647 R2 2.02201 0.00287 0.00000 0.00265 0.00265 2.02465 R3 2.56096 -0.04928 0.00000 -0.03488 -0.03488 2.52608 R4 2.91018 0.03438 0.00000 0.03766 0.03766 2.94784 R5 2.02201 0.01155 0.00000 0.01065 0.01065 2.03266 R6 2.02201 0.01076 0.00000 0.00992 0.00992 2.03193 R7 2.91018 0.01283 0.00000 0.01405 0.01405 2.92423 R8 2.02201 0.01145 0.00000 0.01056 0.01056 2.03257 R9 2.02201 0.00862 0.00000 0.00795 0.00795 2.02995 R10 2.02201 0.00610 0.00000 0.00562 0.00562 2.02763 R11 2.56096 -0.04681 0.00000 -0.03313 -0.03313 2.52783 R12 2.02201 0.00302 0.00000 0.00279 0.00279 2.02480 R13 2.02201 -0.02695 0.00000 -0.02486 -0.02486 1.99715 R14 2.02201 0.00242 0.00000 0.00223 0.00223 2.02424 R15 2.02201 0.00143 0.00000 0.00132 0.00132 2.02332 A1 2.09440 -0.05144 0.00000 -0.06649 -0.06658 2.02782 A2 2.09440 0.09467 0.00000 0.12065 0.12056 2.21496 A3 2.09440 -0.04323 0.00000 -0.05416 -0.05426 2.04014 A4 1.91063 0.14618 0.00000 0.19135 0.19182 2.10246 A5 1.91063 -0.02758 0.00000 -0.02374 -0.02394 1.88669 A6 1.91063 -0.05884 0.00000 -0.08077 -0.08129 1.82934 A7 1.91063 -0.04928 0.00000 -0.06232 -0.06411 1.84652 A8 1.91063 -0.02804 0.00000 -0.03052 -0.02905 1.88158 A9 1.91063 0.01756 0.00000 0.00600 0.00261 1.91324 A10 1.91063 0.04964 0.00000 0.06555 0.06472 1.97535 A11 1.91063 -0.02394 0.00000 -0.04177 -0.04083 1.86980 A12 1.91063 -0.00297 0.00000 0.00880 0.00669 1.91733 A13 1.91063 -0.02987 0.00000 -0.05180 -0.05074 1.85990 A14 1.91063 0.00326 0.00000 0.02167 0.01981 1.93044 A15 1.91063 0.00388 0.00000 -0.00244 -0.00232 1.90832 A16 1.90814 -0.00570 0.00000 -0.00192 -0.00238 1.90577 A17 2.20532 0.03634 0.00000 0.04804 0.04752 2.25284 A18 2.09440 -0.02153 0.00000 -0.02558 -0.02627 2.06813 A19 2.09440 -0.00503 0.00000 -0.00754 -0.00760 2.08679 A20 2.09440 0.01595 0.00000 0.02393 0.02387 2.11826 A21 2.09440 -0.01092 0.00000 -0.01638 -0.01644 2.07795 A22 2.09440 0.00579 0.00000 0.00869 0.00866 2.10305 A23 2.09440 0.00177 0.00000 0.00266 0.00263 2.09703 A24 2.09440 -0.00756 0.00000 -0.01135 -0.01138 2.08302 D1 3.11576 0.00946 0.00000 0.02216 0.02007 3.13583 D2 -1.07303 0.02172 0.00000 0.04847 0.04861 -1.02442 D3 1.02137 -0.00969 0.00000 -0.00818 -0.00614 1.01523 D4 -0.02583 0.01925 0.00000 0.04825 0.04609 0.02026 D5 2.06856 0.03152 0.00000 0.07456 0.07464 2.14320 D6 -2.12023 0.00011 0.00000 0.01791 0.01989 -2.10034 D7 3.14159 -0.00512 0.00000 -0.01359 -0.01364 3.12796 D8 0.00000 0.00323 0.00000 0.00705 0.00700 0.00700 D9 0.00000 0.00468 0.00000 0.01250 0.01255 0.01255 D10 3.14159 0.01302 0.00000 0.03314 0.03318 -3.10841 D11 1.16204 0.03817 0.00000 0.09064 0.09013 1.25217 D12 -3.02675 0.01733 0.00000 0.04175 0.04059 -2.98616 D13 -0.93235 0.00560 0.00000 0.01857 0.01734 -0.91502 D14 -0.93235 0.01261 0.00000 0.04070 0.04213 -0.89022 D15 1.16204 -0.00822 0.00000 -0.00819 -0.00741 1.15463 D16 -3.02675 -0.01995 0.00000 -0.03137 -0.03066 -3.05741 D17 -3.02675 0.03846 0.00000 0.09020 0.09065 -2.93610 D18 -0.93235 0.01762 0.00000 0.04132 0.04111 -0.89124 D19 1.16204 0.00589 0.00000 0.01814 0.01786 1.17990 D20 0.84410 -0.01472 0.00000 -0.03485 -0.03540 0.80870 D21 -1.88496 -0.03140 0.00000 -0.07988 -0.08093 -1.96589 D22 -1.25029 0.00249 0.00000 0.00789 0.00833 -1.24196 D23 2.30383 -0.01419 0.00000 -0.03713 -0.03720 2.26663 D24 2.93850 0.01404 0.00000 0.02933 0.03021 2.96870 D25 0.20944 -0.00265 0.00000 -0.01569 -0.01532 0.19412 D26 -0.45211 0.01452 0.00000 0.03516 0.03489 -0.41723 D27 2.68948 0.02035 0.00000 0.04956 0.04929 2.73877 D28 3.14159 -0.00906 0.00000 -0.02165 -0.02138 3.12021 D29 0.00000 -0.00323 0.00000 -0.00725 -0.00697 -0.00697 Item Value Threshold Converged? Maximum Force 0.146179 0.000450 NO RMS Force 0.031028 0.000300 NO Maximum Displacement 1.241035 0.001800 NO RMS Displacement 0.338146 0.001200 NO Predicted change in Energy=-8.010769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332549 -0.344798 -1.770606 2 6 0 1.332598 -0.737972 -0.648126 3 1 0 0.565218 0.544565 -2.320877 4 6 0 1.086588 -2.010342 0.220165 5 1 0 2.301549 -0.871680 -1.095619 6 1 0 1.353476 0.111106 0.011265 7 6 0 1.319173 -3.330088 -0.553610 8 1 0 1.806226 -1.992541 1.019350 9 1 0 0.095385 -1.984007 0.633372 10 1 0 2.241019 -3.261793 -1.098413 11 6 0 -0.795360 -0.982026 -2.100222 12 1 0 -1.407398 -0.598364 -2.891596 13 1 0 -1.108298 -1.849309 -1.583681 14 6 0 0.431471 -4.262943 -0.915728 15 1 0 -0.490605 -4.372320 -0.381646 16 1 0 0.643397 -4.917225 -1.736333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553913 0.000000 3 H 1.071401 2.243183 0.000000 4 C 2.702921 1.559928 3.640917 0.000000 5 H 2.147131 1.075637 2.553792 2.122256 0.000000 6 H 2.103617 1.075252 2.499625 2.148351 1.757812 7 C 3.371419 2.593874 4.324884 1.547435 2.702334 8 H 3.559584 2.139800 4.374258 1.075590 2.444334 9 H 2.919309 2.173829 3.916888 1.074205 3.015600 10 H 3.550065 2.719864 4.334869 2.153483 2.390881 11 C 1.336744 2.587730 2.056780 3.159645 3.257644 12 H 2.085265 3.544041 2.350154 4.230450 4.129955 13 H 2.091539 2.840476 3.012432 2.845578 3.580645 14 C 4.011541 3.648158 5.010436 2.606461 3.876882 15 H 4.339093 4.074747 5.389911 2.903214 4.534354 16 H 4.583109 4.373254 5.493538 3.531894 4.418871 6 7 8 9 10 6 H 0.000000 7 C 3.487417 0.000000 8 H 2.376247 2.121428 0.000000 9 H 2.521767 2.172215 1.753861 0.000000 10 H 3.659995 1.072975 2.506983 3.039007 0.000000 11 C 3.204811 3.518047 4.185824 3.044655 3.926901 12 H 4.068461 4.512503 5.250392 4.074772 4.860073 13 H 3.528089 3.024296 3.910337 2.526326 3.667222 14 C 4.565272 1.337669 3.284692 2.776007 2.076087 15 H 4.863756 2.095498 3.591876 2.660392 3.034600 16 H 5.370514 2.091533 4.183268 3.810458 2.387425 11 12 13 14 15 11 C 0.000000 12 H 1.071476 0.000000 13 H 1.056846 1.834384 0.000000 14 C 3.697641 4.551333 2.939843 0.000000 15 H 3.813197 4.624187 2.862170 1.071183 0.000000 16 H 4.205737 4.918633 3.536077 1.070696 1.848799 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.789174 0.133486 -0.251051 2 6 0 0.880411 -1.122319 -0.142654 3 1 0 2.739338 -0.009985 -0.724870 4 6 0 -0.521047 -1.028145 0.535891 5 1 0 0.700207 -1.491223 -1.136853 6 1 0 1.464734 -1.837848 0.407573 7 6 0 -1.558923 -0.257271 -0.314475 8 1 0 -0.892419 -2.032547 0.636641 9 1 0 -0.425870 -0.584724 1.509664 10 1 0 -1.511903 -0.604591 -1.328592 11 6 0 1.521325 1.360212 0.207518 12 1 0 2.242628 2.141979 0.078591 13 1 0 0.618017 1.573489 0.712959 14 6 0 -2.139814 0.922690 -0.070307 15 1 0 -2.221749 1.291174 0.932159 16 1 0 -2.539742 1.502357 -0.876802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1750457 2.4277127 1.8302543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1158816364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.673638594 A.U. after 13 cycles Convg = 0.8689D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018859127 -0.029121102 0.006226615 2 6 -0.014304788 -0.005830623 -0.015200905 3 1 0.007696123 0.002909585 0.001203307 4 6 -0.007869338 -0.020756427 -0.004462210 5 1 0.008110626 0.007059634 -0.003358325 6 1 0.006849208 0.004527219 0.006533193 7 6 -0.020788317 0.019508794 -0.032014823 8 1 0.002164728 0.005465964 0.008216885 9 1 -0.005366255 -0.000731170 0.005238228 10 1 0.005502904 -0.007240442 -0.001810144 11 6 0.029202099 0.022734674 0.007828219 12 1 -0.003301428 -0.002199644 -0.000153156 13 1 -0.004846479 -0.010527077 0.001611433 14 6 0.021328929 0.021680051 0.020471816 15 1 -0.006604702 0.001146186 -0.006077973 16 1 0.001085816 -0.008625620 0.005747840 ------------------------------------------------------------------- Cartesian Forces: Max 0.032014823 RMS 0.012691540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025847463 RMS 0.008064678 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.74D-02 DEPred=-8.01D-02 R= 3.42D-01 Trust test= 3.42D-01 RLast= 3.73D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00265 0.01234 0.01531 Eigenvalues --- 0.02669 0.02682 0.02682 0.02698 0.03302 Eigenvalues --- 0.04323 0.05389 0.05452 0.09224 0.10337 Eigenvalues --- 0.12804 0.13611 0.15424 0.15934 0.15999 Eigenvalues --- 0.16000 0.16000 0.16031 0.21932 0.22095 Eigenvalues --- 0.22187 0.27823 0.28472 0.28519 0.36854 Eigenvalues --- 0.36963 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51879 Eigenvalues --- 0.53925 0.82178 RFO step: Lambda=-1.56757674D-02 EMin= 2.36824116D-03 Quartic linear search produced a step of -0.17788. Iteration 1 RMS(Cart)= 0.08470623 RMS(Int)= 0.00968163 Iteration 2 RMS(Cart)= 0.01346301 RMS(Int)= 0.00145690 Iteration 3 RMS(Cart)= 0.00022391 RMS(Int)= 0.00144161 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00144161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93647 -0.02254 -0.00468 -0.04923 -0.05390 2.88257 R2 2.02465 0.00347 -0.00047 0.00858 0.00811 2.03277 R3 2.52608 -0.02483 0.00620 -0.05418 -0.04798 2.47810 R4 2.94784 -0.00947 -0.00670 -0.00849 -0.01519 2.93265 R5 2.03266 0.00783 -0.00189 0.02162 0.01972 2.05238 R6 2.03193 0.00771 -0.00177 0.02103 0.01927 2.05120 R7 2.92423 -0.01565 -0.00250 -0.03611 -0.03861 2.88562 R8 2.03257 0.00764 -0.00188 0.02119 0.01931 2.05188 R9 2.02995 0.00695 -0.00141 0.01847 0.01705 2.04701 R10 2.02763 0.00519 -0.00100 0.01364 0.01264 2.04026 R11 2.52783 -0.02585 0.00589 -0.05481 -0.04891 2.47892 R12 2.02480 0.00121 -0.00050 0.00389 0.00340 2.02820 R13 1.99715 0.01086 0.00442 0.01094 0.01536 2.01251 R14 2.02424 0.00254 -0.00040 0.00642 0.00603 2.03027 R15 2.02332 0.00108 -0.00023 0.00291 0.00268 2.02600 A1 2.02782 -0.00685 0.01184 -0.06087 -0.04908 1.97874 A2 2.21496 -0.00129 -0.02145 0.04750 0.02600 2.24096 A3 2.04014 0.00814 0.00965 0.01375 0.02335 2.06349 A4 2.10246 -0.02056 -0.03412 0.01152 -0.02261 2.07985 A5 1.88669 0.00265 0.00426 -0.01299 -0.00849 1.87820 A6 1.82934 0.01020 0.01446 0.00955 0.02406 1.85340 A7 1.84652 0.01145 0.01140 0.02278 0.03457 1.88109 A8 1.88158 0.00218 0.00517 -0.01367 -0.00864 1.87294 A9 1.91324 -0.00608 -0.00046 -0.02154 -0.02133 1.89192 A10 1.97535 -0.01170 -0.01151 -0.01274 -0.02409 1.95126 A11 1.86980 -0.00043 0.00726 -0.01605 -0.00871 1.86109 A12 1.91733 0.00527 -0.00119 0.00791 0.00696 1.92429 A13 1.85990 0.00778 0.00903 0.03426 0.04310 1.90300 A14 1.93044 0.00243 -0.00352 -0.00092 -0.00423 1.92622 A15 1.90832 -0.00332 0.00041 -0.01264 -0.01232 1.89599 A16 1.90577 0.01336 0.00042 0.07142 0.06588 1.97164 A17 2.25284 -0.00957 -0.00845 -0.00075 -0.01537 2.23747 A18 2.06813 -0.00143 0.00467 -0.00211 -0.00398 2.06415 A19 2.08679 0.00271 0.00135 0.00989 0.01099 2.09778 A20 2.11826 0.00224 -0.00425 0.01982 0.01532 2.13359 A21 2.07795 -0.00491 0.00293 -0.02901 -0.02634 2.05161 A22 2.10305 0.00367 -0.00154 0.02034 0.01866 2.12171 A23 2.09703 0.00189 -0.00047 0.00972 0.00912 2.10614 A24 2.08302 -0.00559 0.00202 -0.03049 -0.02861 2.05441 D1 3.13583 -0.00153 -0.00357 -0.03831 -0.04179 3.09404 D2 -1.02442 0.00129 -0.00865 -0.00988 -0.01867 -1.04308 D3 1.01523 0.00064 0.00109 -0.03586 -0.03523 0.98000 D4 0.02026 -0.00174 -0.00820 -0.05640 -0.06417 -0.04391 D5 2.14320 0.00109 -0.01328 -0.02797 -0.04104 2.10216 D6 -2.10034 0.00043 -0.00354 -0.05395 -0.05761 -2.15795 D7 3.12796 -0.00026 0.00243 0.00358 0.00625 3.13421 D8 0.00700 -0.00215 -0.00124 -0.03600 -0.03700 -0.03000 D9 0.01255 -0.00027 -0.00223 -0.01365 -0.01613 -0.00358 D10 -3.10841 -0.00216 -0.00590 -0.05324 -0.05938 3.11539 D11 1.25217 -0.00199 -0.01603 -0.04546 -0.06154 1.19063 D12 -2.98616 0.00065 -0.00722 -0.02093 -0.02802 -3.01419 D13 -0.91502 -0.00068 -0.00308 -0.04102 -0.04400 -0.95902 D14 -0.89022 -0.00101 -0.00749 -0.05607 -0.06379 -0.95402 D15 1.15463 0.00163 0.00132 -0.03154 -0.03028 1.12435 D16 -3.05741 0.00031 0.00545 -0.05164 -0.04626 -3.10366 D17 -2.93610 -0.00084 -0.01613 -0.03609 -0.05227 -2.98836 D18 -0.89124 0.00180 -0.00731 -0.01156 -0.01875 -0.90999 D19 1.17990 0.00048 -0.00318 -0.03166 -0.03473 1.14517 D20 0.80870 0.00327 0.00630 0.13100 0.13869 0.94739 D21 -1.96589 -0.00478 0.01440 -0.08594 -0.07299 -2.03888 D22 -1.24196 0.00537 -0.00148 0.13591 0.13596 -1.10601 D23 2.26663 -0.00268 0.00662 -0.08104 -0.07572 2.19091 D24 2.96870 0.00341 -0.00537 0.13129 0.12724 3.09594 D25 0.19412 -0.00463 0.00273 -0.08566 -0.08444 0.10968 D26 -0.41723 0.01198 -0.00621 0.24688 0.23903 -0.17820 D27 2.73877 0.01395 -0.00877 0.28237 0.27196 3.01073 D28 3.12021 0.00097 0.00380 0.00017 0.00562 3.12584 D29 -0.00697 0.00293 0.00124 0.03566 0.03855 0.03157 Item Value Threshold Converged? Maximum Force 0.025847 0.000450 NO RMS Force 0.008065 0.000300 NO Maximum Displacement 0.293610 0.001800 NO RMS Displacement 0.088212 0.001200 NO Predicted change in Energy=-1.162387D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312702 -0.366783 -1.724066 2 6 0 1.322846 -0.724748 -0.638581 3 1 0 0.527903 0.564905 -2.216777 4 6 0 1.105576 -2.010860 0.202299 5 1 0 2.299042 -0.797122 -1.109071 6 1 0 1.336119 0.113517 0.050863 7 6 0 1.283548 -3.273977 -0.637103 8 1 0 1.855276 -1.999048 0.987662 9 1 0 0.124117 -1.997953 0.660511 10 1 0 2.232802 -3.308460 -1.150326 11 6 0 -0.746879 -1.039311 -2.104389 12 1 0 -1.376614 -0.657995 -2.885382 13 1 0 -1.006853 -1.979432 -1.676887 14 6 0 0.390756 -4.192561 -0.919782 15 1 0 -0.565412 -4.216948 -0.430474 16 1 0 0.612058 -4.972960 -1.620802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525388 0.000000 3 H 1.075694 2.187657 0.000000 4 C 2.653775 1.551892 3.580531 0.000000 5 H 2.123430 1.086074 2.493805 2.148770 0.000000 6 H 2.104386 1.085448 2.449317 2.142210 1.761230 7 C 3.252047 2.549532 4.219406 1.527002 2.718233 8 H 3.520979 2.133539 4.313259 1.085810 2.457203 9 H 2.895252 2.178449 3.874283 1.083230 3.050199 10 H 3.559414 2.786659 4.364282 2.187235 2.512551 11 C 1.311355 2.555642 2.052123 3.113890 3.213557 12 H 2.070567 3.512785 2.360022 4.186322 4.084738 13 H 2.084248 2.842500 3.020035 2.827488 3.556573 14 C 3.910184 3.601887 4.933000 2.555358 3.899537 15 H 4.155507 3.975460 5.220377 2.838913 4.512294 16 H 4.617050 4.417837 5.570478 3.513018 4.532704 6 7 8 9 10 6 H 0.000000 7 C 3.457048 0.000000 8 H 2.368554 2.142937 0.000000 9 H 2.509766 2.157851 1.761800 0.000000 10 H 3.735884 1.079662 2.535366 3.072965 0.000000 11 C 3.211386 3.356978 4.153684 3.053244 3.864942 12 H 4.071325 4.355983 5.219580 4.076891 4.802424 13 H 3.585397 2.828946 3.910497 2.596703 3.541038 14 C 4.514219 1.311785 3.254944 2.717485 2.056190 15 H 4.753991 2.085796 3.576300 2.567029 3.028785 16 H 5.402868 2.074875 4.146544 3.780627 2.370383 11 12 13 14 15 11 C 0.000000 12 H 1.073275 0.000000 13 H 1.064976 1.828492 0.000000 14 C 3.555347 4.413654 2.724786 0.000000 15 H 3.596151 4.398951 2.599017 1.074372 0.000000 16 H 4.189769 4.916595 3.403708 1.072113 1.837082 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745492 0.173716 -0.204174 2 6 0 0.914993 -1.103753 -0.132382 3 1 0 2.725660 0.022652 -0.620792 4 6 0 -0.498696 -1.051927 0.505714 5 1 0 0.808395 -1.483729 -1.144218 6 1 0 1.502067 -1.814655 0.440471 7 6 0 -1.476255 -0.245712 -0.346418 8 1 0 -0.848216 -2.077898 0.570556 9 1 0 -0.443547 -0.641190 1.506534 10 1 0 -1.530065 -0.592296 -1.367522 11 6 0 1.411946 1.384358 0.173641 12 1 0 2.108560 2.193966 0.067895 13 1 0 0.450668 1.610582 0.572315 14 6 0 -2.099223 0.865611 -0.033925 15 1 0 -2.092649 1.251165 0.968860 16 1 0 -2.670421 1.397648 -0.768837 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2382265 2.5727067 1.9057342 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9467075871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685322986 A.U. after 12 cycles Convg = 0.3393D-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 0.006460994 -0.002090747 0.005133807 2 6 -0.005149951 -0.000768944 -0.003130625 3 1 0.001611716 0.001399499 0.000494527 4 6 -0.005862858 -0.009870813 -0.006668807 5 1 0.001876284 0.003499613 0.001555029 6 1 0.004759581 0.001104114 0.000299072 7 6 0.008173473 0.018421188 -0.010016815 8 1 -0.001428900 -0.000859869 0.001354250 9 1 -0.000140015 0.000284345 0.001206098 10 1 0.000287764 -0.001366377 0.001980150 11 6 -0.001446381 0.000908365 -0.000819069 12 1 -0.001662975 -0.001516494 0.000129744 13 1 -0.002585641 -0.002908006 0.000521345 14 6 -0.001024872 -0.003667225 0.009801680 15 1 -0.002314455 0.000009168 -0.003379874 16 1 -0.001553765 -0.002577820 0.001539487 ------------------------------------------------------------------- Cartesian Forces: Max 0.018421188 RMS 0.004596200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008491989 RMS 0.002875040 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.17D-02 DEPred=-1.16D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 5.17D-01 DXNew= 5.0454D-01 1.5522D+00 Trust test= 1.01D+00 RLast= 5.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00269 0.01276 0.01523 Eigenvalues --- 0.02636 0.02682 0.02698 0.03063 0.03393 Eigenvalues --- 0.04420 0.05394 0.05456 0.09064 0.10196 Eigenvalues --- 0.12765 0.13589 0.15125 0.15966 0.16000 Eigenvalues --- 0.16000 0.16030 0.16185 0.20886 0.22060 Eigenvalues --- 0.22879 0.27249 0.28381 0.28634 0.36727 Eigenvalues --- 0.37011 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37375 0.52312 Eigenvalues --- 0.53937 0.66930 RFO step: Lambda=-6.82235120D-03 EMin= 2.36159076D-03 Quartic linear search produced a step of 0.26928. Iteration 1 RMS(Cart)= 0.11012326 RMS(Int)= 0.00764544 Iteration 2 RMS(Cart)= 0.01563845 RMS(Int)= 0.00158035 Iteration 3 RMS(Cart)= 0.00013952 RMS(Int)= 0.00157839 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00157839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88257 -0.00645 -0.01452 -0.02055 -0.03506 2.84751 R2 2.03277 0.00131 0.00218 0.00149 0.00368 2.03645 R3 2.47810 0.00645 -0.01292 0.03689 0.02397 2.50207 R4 2.93265 -0.00203 -0.00409 -0.01496 -0.01905 2.91360 R5 2.05238 0.00078 0.00531 -0.00553 -0.00021 2.05217 R6 2.05120 0.00110 0.00519 -0.00414 0.00105 2.05225 R7 2.88562 -0.00849 -0.01040 -0.03021 -0.04061 2.84500 R8 2.05188 -0.00002 0.00520 -0.00805 -0.00285 2.04903 R9 2.04701 0.00064 0.00459 -0.00455 0.00004 2.04705 R10 2.04026 -0.00064 0.00340 -0.00704 -0.00363 2.03663 R11 2.47892 0.00598 -0.01317 0.03557 0.02240 2.50132 R12 2.02820 0.00034 0.00092 -0.00051 0.00040 2.02860 R13 2.01251 0.00341 0.00414 0.01399 0.01812 2.03064 R14 2.03027 0.00052 0.00162 -0.00047 0.00115 2.03142 R15 2.02600 0.00055 0.00072 0.00077 0.00149 2.02749 A1 1.97874 -0.00116 -0.01322 0.02200 0.00859 1.98733 A2 2.24096 -0.00124 0.00700 -0.04728 -0.04048 2.20047 A3 2.06349 0.00240 0.00629 0.02516 0.03124 2.09473 A4 2.07985 -0.00762 -0.00609 -0.08222 -0.08746 1.99239 A5 1.87820 0.00297 -0.00229 0.03321 0.03154 1.90975 A6 1.85340 0.00278 0.00648 0.03459 0.04123 1.89464 A7 1.88109 0.00287 0.00931 0.02932 0.03912 1.92022 A8 1.87294 0.00245 -0.00233 0.02386 0.02213 1.89506 A9 1.89192 -0.00352 -0.00574 -0.03967 -0.04608 1.84583 A10 1.95126 0.00283 -0.00649 0.01032 0.00374 1.95500 A11 1.86109 -0.00037 -0.00235 0.00553 0.00328 1.86437 A12 1.92429 -0.00027 0.00188 0.00944 0.01114 1.93543 A13 1.90300 -0.00193 0.01161 -0.02405 -0.01242 1.89058 A14 1.92622 0.00018 -0.00114 0.01351 0.01219 1.93841 A15 1.89599 -0.00057 -0.00332 -0.01648 -0.01977 1.87622 A16 1.97164 0.00460 0.01774 0.01986 0.03017 2.00181 A17 2.23747 -0.00800 -0.00414 -0.04613 -0.05768 2.17979 A18 2.06415 0.00389 -0.00107 0.04480 0.03631 2.10047 A19 2.09778 0.00172 0.00296 0.01222 0.01504 2.11282 A20 2.13359 0.00107 0.00413 -0.00276 0.00123 2.13482 A21 2.05161 -0.00277 -0.00709 -0.00883 -0.01606 2.03555 A22 2.12171 0.00147 0.00502 0.00405 0.00864 2.13035 A23 2.10614 0.00194 0.00245 0.01205 0.01407 2.12021 A24 2.05441 -0.00336 -0.00770 -0.01365 -0.02179 2.03261 D1 3.09404 0.00005 -0.01125 0.06192 0.05051 -3.13864 D2 -1.04308 0.00091 -0.00503 0.06997 0.06475 -0.97833 D3 0.98000 -0.00036 -0.00949 0.05718 0.04822 1.02822 D4 -0.04391 0.00069 -0.01728 0.10376 0.08621 0.04230 D5 2.10216 0.00155 -0.01105 0.11181 0.10045 2.20261 D6 -2.15795 0.00028 -0.01551 0.09902 0.08392 -2.07403 D7 3.13421 -0.00060 0.00168 -0.02960 -0.02800 3.10621 D8 -0.03000 0.00004 -0.00996 0.00434 -0.00571 -0.03571 D9 -0.00358 0.00007 -0.00434 0.01401 0.00975 0.00617 D10 3.11539 0.00072 -0.01599 0.04795 0.03204 -3.13575 D11 1.19063 0.00182 -0.01657 0.12364 0.10690 1.29753 D12 -3.01419 0.00084 -0.00755 0.10367 0.09595 -2.91824 D13 -0.95902 -0.00020 -0.01185 0.09224 0.08017 -0.87885 D14 -0.95402 0.00092 -0.01718 0.11380 0.09688 -0.85713 D15 1.12435 -0.00006 -0.00815 0.09383 0.08593 1.21028 D16 -3.10366 -0.00110 -0.01246 0.08240 0.07015 -3.03352 D17 -2.98836 0.00231 -0.01407 0.13291 0.11880 -2.86956 D18 -0.90999 0.00133 -0.00505 0.11294 0.10785 -0.80215 D19 1.14517 0.00029 -0.00935 0.10150 0.09207 1.23724 D20 0.94739 0.00074 0.03735 -0.06201 -0.02472 0.92267 D21 -2.03888 -0.00361 -0.01965 -0.21113 -0.23089 -2.26977 D22 -1.10601 0.00072 0.03661 -0.05980 -0.02313 -1.12914 D23 2.19091 -0.00363 -0.02039 -0.20892 -0.22930 1.96161 D24 3.09594 0.00251 0.03426 -0.03288 0.00145 3.09739 D25 0.10968 -0.00184 -0.02274 -0.18200 -0.20472 -0.09504 D26 -0.17820 0.00518 0.06437 0.13604 0.20021 0.02201 D27 3.01073 0.00400 0.07323 0.07372 0.14677 -3.12569 D28 3.12584 0.00065 0.00151 -0.01746 -0.01576 3.11008 D29 0.03157 -0.00053 0.01038 -0.07977 -0.06920 -0.03763 Item Value Threshold Converged? Maximum Force 0.008492 0.000450 NO RMS Force 0.002875 0.000300 NO Maximum Displacement 0.385227 0.001800 NO RMS Displacement 0.113578 0.001200 NO Predicted change in Energy=-5.178141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.355427 -0.349008 -1.728630 2 6 0 1.356015 -0.710227 -0.661440 3 1 0 0.593762 0.557127 -2.261006 4 6 0 1.023626 -2.007983 0.101793 5 1 0 2.345355 -0.781885 -1.103462 6 1 0 1.410252 0.106638 0.052141 7 6 0 1.294689 -3.235253 -0.727001 8 1 0 1.670126 -2.034630 0.971872 9 1 0 0.000217 -1.996095 0.456657 10 1 0 2.286169 -3.285333 -1.146500 11 6 0 -0.757014 -1.009557 -2.010110 12 1 0 -1.431036 -0.660894 -2.769388 13 1 0 -1.033374 -1.913432 -1.498906 14 6 0 0.440593 -4.229994 -0.908755 15 1 0 -0.544795 -4.221686 -0.479190 16 1 0 0.696976 -5.087525 -1.500382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506835 0.000000 3 H 1.077640 2.178492 0.000000 4 C 2.559128 1.541809 3.513885 0.000000 5 H 2.130265 1.085961 2.490168 2.168622 0.000000 6 H 2.119296 1.086006 2.494042 2.150249 1.731851 7 C 3.196230 2.526621 4.150496 1.505512 2.695299 8 H 3.444193 2.126127 4.281036 1.084302 2.516409 9 H 2.759448 2.177564 3.775836 1.083253 3.067238 10 H 3.562112 2.780582 4.344061 2.187206 2.504517 11 C 1.324039 2.524559 2.083757 2.937289 3.240144 12 H 2.090908 3.494786 2.416989 4.010448 4.129295 13 H 2.104510 2.803253 3.054837 2.608146 3.585050 14 C 3.967556 3.645259 4.976803 2.509674 3.944044 15 H 4.167629 3.997078 5.225728 2.774520 4.535957 16 H 4.756290 4.505428 5.696604 3.486723 4.627443 6 7 8 9 10 6 H 0.000000 7 C 3.433461 0.000000 8 H 2.344882 2.113911 0.000000 9 H 2.563849 2.147607 1.748006 0.000000 10 H 3.702626 1.077738 2.535994 3.075357 0.000000 11 C 3.193088 3.287792 3.979196 2.762535 3.896914 12 H 4.077137 4.269455 5.049889 3.773409 4.831051 13 H 3.529552 2.786202 3.664470 2.213452 3.609109 14 C 4.546420 1.323640 3.141358 2.654917 2.086877 15 H 4.779007 2.101942 3.434336 2.475096 3.055554 16 H 5.467944 2.094347 4.047125 3.724568 2.428716 11 12 13 14 15 11 C 0.000000 12 H 1.073487 0.000000 13 H 1.074567 1.827871 0.000000 14 C 3.608110 4.438854 2.808437 0.000000 15 H 3.564621 4.325467 2.570324 1.074981 0.000000 16 H 4.359326 5.072856 3.615104 1.072899 1.826062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.736389 0.191280 -0.259898 2 6 0 0.960526 -1.091367 -0.106904 3 1 0 2.697678 0.065875 -0.730542 4 6 0 -0.417850 -0.919006 0.562084 5 1 0 0.845827 -1.562101 -1.078791 6 1 0 1.549849 -1.782859 0.488029 7 6 0 -1.421531 -0.290256 -0.367359 8 1 0 -0.767782 -1.912317 0.820138 9 1 0 -0.332575 -0.354341 1.482582 10 1 0 -1.521710 -0.781949 -1.321153 11 6 0 1.356075 1.387550 0.161267 12 1 0 1.989447 2.245397 0.037526 13 1 0 0.408412 1.553576 0.639872 14 6 0 -2.187343 0.746330 -0.065624 15 1 0 -2.130541 1.239342 0.887947 16 1 0 -2.896202 1.142198 -0.766995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5399837 2.5406035 1.9442636 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3611990922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687785812 A.U. after 13 cycles Convg = 0.3293D-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 -0.008955644 -0.001529427 -0.002616734 2 6 -0.004081409 -0.000508935 0.002598252 3 1 -0.001952674 -0.001439563 -0.002074726 4 6 0.006358008 0.001053275 0.000800904 5 1 0.000595941 -0.002001584 -0.000586674 6 1 -0.001002242 0.001671593 0.000161133 7 6 -0.007108047 -0.010777120 0.002352481 8 1 0.000408113 -0.001754010 0.002924342 9 1 0.000709597 0.000799546 -0.000098387 10 1 -0.001954839 -0.000630548 -0.002072045 11 6 0.007426612 0.006172214 0.002482439 12 1 0.000153989 -0.000402222 -0.000207629 13 1 0.000498055 0.003423030 -0.003555231 14 6 0.008781277 0.006291869 -0.000296659 15 1 0.000303211 0.000405295 -0.000312623 16 1 -0.000179949 -0.000773410 0.000501156 ------------------------------------------------------------------- Cartesian Forces: Max 0.010777120 RMS 0.003564543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016574148 RMS 0.003778400 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.46D-03 DEPred=-5.18D-03 R= 4.76D-01 Trust test= 4.76D-01 RLast= 6.03D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00395 0.01292 0.01828 Eigenvalues --- 0.02524 0.02682 0.02768 0.02921 0.03760 Eigenvalues --- 0.04714 0.05314 0.05728 0.09142 0.09521 Eigenvalues --- 0.12780 0.13214 0.14762 0.15999 0.16000 Eigenvalues --- 0.16022 0.16230 0.16264 0.20209 0.22037 Eigenvalues --- 0.22654 0.27497 0.28372 0.28647 0.36722 Eigenvalues --- 0.36989 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37297 0.37385 0.52408 Eigenvalues --- 0.53940 0.78956 RFO step: Lambda=-1.72707873D-03 EMin= 2.31194839D-03 Quartic linear search produced a step of -0.28156. Iteration 1 RMS(Cart)= 0.12728715 RMS(Int)= 0.00638348 Iteration 2 RMS(Cart)= 0.01086519 RMS(Int)= 0.00037177 Iteration 3 RMS(Cart)= 0.00005589 RMS(Int)= 0.00037066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84751 0.00760 0.00987 0.00302 0.01289 2.86039 R2 2.03645 -0.00062 -0.00104 0.00107 0.00004 2.03648 R3 2.50207 -0.01110 -0.00675 -0.00756 -0.01431 2.48776 R4 2.91360 0.00484 0.00536 0.00587 0.01123 2.92483 R5 2.05217 0.00091 0.00006 0.00306 0.00312 2.05529 R6 2.05225 0.00131 -0.00030 0.00437 0.00407 2.05633 R7 2.84500 0.00435 0.01143 -0.00884 0.00260 2.84760 R8 2.04903 0.00263 0.00080 0.00498 0.00578 2.05481 R9 2.04705 -0.00069 -0.00001 -0.00019 -0.00020 2.04685 R10 2.03663 -0.00096 0.00102 -0.00287 -0.00184 2.03479 R11 2.50132 -0.01018 -0.00631 -0.00692 -0.01323 2.48809 R12 2.02860 -0.00008 -0.00011 0.00041 0.00029 2.02889 R13 2.03064 -0.00470 -0.00510 -0.00247 -0.00757 2.02307 R14 2.03142 -0.00040 -0.00032 0.00015 -0.00018 2.03124 R15 2.02749 0.00030 -0.00042 0.00149 0.00108 2.02856 A1 1.98733 -0.00127 -0.00242 -0.00159 -0.00425 1.98308 A2 2.20047 0.00848 0.01140 0.01680 0.02796 2.22843 A3 2.09473 -0.00718 -0.00880 -0.01403 -0.02306 2.07166 A4 1.99239 0.01657 0.02463 0.02380 0.04817 2.04056 A5 1.90975 -0.00457 -0.00888 -0.00621 -0.01499 1.89475 A6 1.89464 -0.00612 -0.01161 0.00089 -0.01121 1.88342 A7 1.92022 -0.00652 -0.01102 -0.01331 -0.02429 1.89593 A8 1.89506 -0.00315 -0.00623 0.00703 0.00039 1.89545 A9 1.84583 0.00283 0.01298 -0.01482 -0.00182 1.84401 A10 1.95500 0.00526 -0.00105 0.02420 0.02310 1.97810 A11 1.86437 0.00000 -0.00092 0.01301 0.01198 1.87634 A12 1.93543 -0.00210 -0.00314 -0.01013 -0.01314 1.92229 A13 1.89058 -0.00249 0.00350 -0.00815 -0.00497 1.88561 A14 1.93841 -0.00101 -0.00343 -0.00559 -0.00892 1.92949 A15 1.87622 0.00016 0.00557 -0.01423 -0.00868 1.86754 A16 2.00181 0.00039 -0.00850 0.01560 0.00873 2.01054 A17 2.17979 0.00299 0.01624 -0.01770 0.00017 2.17996 A18 2.10047 -0.00336 -0.01022 -0.00124 -0.00981 2.09065 A19 2.11282 -0.00067 -0.00423 0.00454 0.00017 2.11298 A20 2.13482 0.00170 -0.00035 0.00940 0.00893 2.14374 A21 2.03555 -0.00104 0.00452 -0.01395 -0.00956 2.02599 A22 2.13035 -0.00077 -0.00243 0.00155 -0.00079 2.12955 A23 2.12021 0.00095 -0.00396 0.01138 0.00751 2.12772 A24 2.03261 -0.00018 0.00614 -0.01307 -0.00685 2.02577 D1 -3.13864 0.00131 -0.01422 -0.03562 -0.04971 3.09484 D2 -0.97833 0.00121 -0.01823 -0.04068 -0.05882 -1.03715 D3 1.02822 -0.00121 -0.01358 -0.06110 -0.07467 0.95355 D4 0.04230 0.00085 -0.02427 -0.07041 -0.09470 -0.05241 D5 2.20261 0.00074 -0.02828 -0.07547 -0.10381 2.09879 D6 -2.07403 -0.00167 -0.02363 -0.09589 -0.11967 -2.19370 D7 3.10621 0.00070 0.00788 0.02271 0.03048 3.13669 D8 -0.03571 -0.00040 0.00161 -0.00485 -0.00336 -0.03907 D9 0.00617 0.00006 -0.00275 -0.01434 -0.01698 -0.01081 D10 -3.13575 -0.00104 -0.00902 -0.04191 -0.05081 3.09662 D11 1.29753 0.00050 -0.03010 -0.07002 -0.10035 1.19718 D12 -2.91824 0.00043 -0.02702 -0.05819 -0.08524 -3.00348 D13 -0.87885 -0.00050 -0.02257 -0.07304 -0.09573 -0.97458 D14 -0.85713 -0.00055 -0.02728 -0.06892 -0.09628 -0.95342 D15 1.21028 -0.00062 -0.02419 -0.05710 -0.08117 1.12911 D16 -3.03352 -0.00155 -0.01975 -0.07195 -0.09166 -3.12518 D17 -2.86956 0.00138 -0.03345 -0.04792 -0.08138 -2.95094 D18 -0.80215 0.00131 -0.03037 -0.03609 -0.06626 -0.86841 D19 1.23724 0.00038 -0.02592 -0.05094 -0.07675 1.16049 D20 0.92267 -0.00045 0.00696 -0.07446 -0.06736 0.85531 D21 -2.26977 -0.00012 0.06501 -0.15038 -0.08550 -2.35526 D22 -1.12914 -0.00196 0.00651 -0.09945 -0.09276 -1.22190 D23 1.96161 -0.00163 0.06456 -0.17536 -0.11090 1.85072 D24 3.09739 -0.00005 -0.00041 -0.07392 -0.07423 3.02316 D25 -0.09504 0.00029 0.05764 -0.14983 -0.09237 -0.18741 D26 0.02201 0.00005 -0.05637 0.10246 0.04593 0.06795 D27 -3.12569 0.00037 -0.04132 0.07430 0.03282 -3.09287 D28 3.11008 0.00052 0.00444 0.02295 0.02754 3.13762 D29 -0.03763 0.00084 0.01949 -0.00521 0.01443 -0.02320 Item Value Threshold Converged? Maximum Force 0.016574 0.000450 NO RMS Force 0.003778 0.000300 NO Maximum Displacement 0.480172 0.001800 NO RMS Displacement 0.128923 0.001200 NO Predicted change in Energy=-1.528028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.326872 -0.302109 -1.701569 2 6 0 1.321185 -0.694996 -0.630059 3 1 0 0.532045 0.655749 -2.150750 4 6 0 1.062219 -2.028986 0.110849 5 1 0 2.313056 -0.731453 -1.074769 6 1 0 1.357584 0.108022 0.103378 7 6 0 1.249339 -3.242821 -0.762244 8 1 0 1.773618 -2.091161 0.930849 9 1 0 0.072136 -2.025513 0.550084 10 1 0 2.165765 -3.264270 -1.327154 11 6 0 -0.714203 -0.988351 -2.123854 12 1 0 -1.356522 -0.603298 -2.893185 13 1 0 -0.956000 -1.963084 -1.753002 14 6 0 0.426398 -4.269403 -0.811614 15 1 0 -0.495770 -4.287544 -0.259655 16 1 0 0.629265 -5.130518 -1.419610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513656 0.000000 3 H 1.077661 2.181687 0.000000 4 C 2.609157 1.547753 3.550172 0.000000 5 H 2.126533 1.087614 2.500813 2.157285 0.000000 6 H 2.118587 1.088161 2.462238 2.157336 1.733689 7 C 3.221966 2.552263 4.200156 1.506885 2.745203 8 H 3.496199 2.142524 4.310833 1.087361 2.482400 9 H 2.846920 2.173278 3.833431 1.083145 3.055563 10 H 3.506581 2.792924 4.325957 2.193534 2.549619 11 C 1.316468 2.541709 2.063231 3.038502 3.214168 12 H 2.084340 3.507173 2.388115 4.111826 4.097421 13 H 2.099343 2.838066 3.038218 2.747998 3.558601 14 C 4.067105 3.689172 5.105054 2.504930 4.018186 15 H 4.317354 4.042886 5.391548 2.768698 4.604313 16 H 4.846078 4.558070 5.833088 3.485579 4.722907 6 7 8 9 10 6 H 0.000000 7 C 3.462538 0.000000 8 H 2.386253 2.113706 0.000000 9 H 2.530592 2.142393 1.744801 0.000000 10 H 3.751258 1.076764 2.574595 3.072754 0.000000 11 C 3.233404 3.285135 4.091046 2.973883 3.756162 12 H 4.105087 4.277674 5.160886 3.989970 4.683986 13 H 3.617776 2.735479 3.830179 2.522928 3.408789 14 C 4.567950 1.316639 3.097728 2.648540 2.073999 15 H 4.784111 2.095100 3.375132 2.468800 3.044735 16 H 5.503840 2.092850 4.008977 3.719024 2.419145 11 12 13 14 15 11 C 0.000000 12 H 1.073643 0.000000 13 H 1.070562 1.819190 0.000000 14 C 3.713253 4.577342 2.848919 0.000000 15 H 3.795737 4.609776 2.800894 1.074887 0.000000 16 H 4.411169 5.158536 3.557647 1.073468 1.822582 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782380 0.177952 -0.175449 2 6 0 0.964154 -1.093066 -0.096885 3 1 0 2.783683 0.024873 -0.543296 4 6 0 -0.466017 -0.970969 0.482118 5 1 0 0.900047 -1.525651 -1.092708 6 1 0 1.520252 -1.812691 0.500600 7 6 0 -1.408064 -0.205246 -0.410584 8 1 0 -0.858163 -1.978250 0.600266 9 1 0 -0.432004 -0.526523 1.469292 10 1 0 -1.413490 -0.512845 -1.442462 11 6 0 1.405193 1.398682 0.141786 12 1 0 2.079525 2.228862 0.048047 13 1 0 0.414906 1.631994 0.474951 14 6 0 -2.243846 0.726166 -0.001341 15 1 0 -2.271590 1.057688 1.020768 16 1 0 -2.925966 1.211427 -0.673329 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5902716 2.4564480 1.8798322 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1097607492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688826750 A.U. after 13 cycles Convg = 0.2930D-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 0.000311713 -0.000485527 -0.000934315 2 6 0.000803815 -0.000692156 0.001654834 3 1 -0.000564603 0.000182285 0.000633756 4 6 -0.001459308 0.004040355 -0.001470766 5 1 0.000349614 -0.000196621 -0.000770289 6 1 -0.000732945 -0.000682980 0.000052323 7 6 0.001613979 -0.003795872 0.002536343 8 1 0.000388051 0.000515420 0.000015177 9 1 -0.001090349 0.000065785 -0.000475261 10 1 -0.000583153 0.000179165 -0.001117344 11 6 0.000615694 -0.000615776 0.000149158 12 1 0.000151198 0.000543042 -0.000017814 13 1 -0.000111365 0.000744131 0.001028897 14 6 -0.000452906 0.000013324 -0.002254893 15 1 0.000470905 -0.000004297 0.000992087 16 1 0.000289659 0.000189720 -0.000021893 ------------------------------------------------------------------- Cartesian Forces: Max 0.004040355 RMS 0.001158693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002841649 RMS 0.000724965 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.04D-03 DEPred=-1.53D-03 R= 6.81D-01 SS= 1.41D+00 RLast= 4.18D-01 DXNew= 8.4853D-01 1.2545D+00 Trust test= 6.81D-01 RLast= 4.18D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00515 0.01377 0.01772 Eigenvalues --- 0.02596 0.02682 0.02832 0.02953 0.03542 Eigenvalues --- 0.04932 0.05265 0.05734 0.09404 0.09942 Eigenvalues --- 0.12962 0.13452 0.14692 0.15839 0.16000 Eigenvalues --- 0.16010 0.16039 0.16322 0.20162 0.22101 Eigenvalues --- 0.22667 0.27058 0.28393 0.29064 0.36741 Eigenvalues --- 0.36989 0.37175 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37324 0.37468 0.52295 Eigenvalues --- 0.53914 0.67986 RFO step: Lambda=-6.51322890D-04 EMin= 2.33196083D-03 Quartic linear search produced a step of -0.17843. Iteration 1 RMS(Cart)= 0.04843309 RMS(Int)= 0.00108735 Iteration 2 RMS(Cart)= 0.00160777 RMS(Int)= 0.00020980 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00020979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86039 -0.00078 -0.00230 0.00455 0.00225 2.86264 R2 2.03648 -0.00021 -0.00001 -0.00175 -0.00175 2.03473 R3 2.48776 -0.00124 0.00255 -0.00772 -0.00517 2.48260 R4 2.92483 -0.00176 -0.00200 -0.00451 -0.00651 2.91831 R5 2.05529 0.00064 -0.00056 0.00100 0.00044 2.05573 R6 2.05633 -0.00049 -0.00073 -0.00123 -0.00196 2.05436 R7 2.84760 0.00284 -0.00046 0.01511 0.01464 2.86224 R8 2.05481 0.00024 -0.00103 0.00199 0.00096 2.05578 R9 2.04685 0.00080 0.00004 0.00034 0.00037 2.04722 R10 2.03479 0.00009 0.00033 -0.00063 -0.00030 2.03448 R11 2.48809 -0.00030 0.00236 -0.00585 -0.00349 2.48460 R12 2.02889 0.00012 -0.00005 -0.00026 -0.00032 2.02857 R13 2.02307 -0.00030 0.00135 -0.00230 -0.00095 2.02212 R14 2.03124 0.00011 0.00003 -0.00048 -0.00044 2.03080 R15 2.02856 -0.00009 -0.00019 -0.00031 -0.00050 2.02806 A1 1.98308 0.00044 0.00076 0.01130 0.01209 1.99516 A2 2.22843 -0.00077 -0.00499 -0.00743 -0.01238 2.21605 A3 2.07166 0.00033 0.00412 -0.00385 0.00029 2.07195 A4 2.04056 -0.00007 -0.00859 -0.00257 -0.01121 2.02935 A5 1.89475 0.00019 0.00268 -0.00499 -0.00238 1.89238 A6 1.88342 -0.00029 0.00200 -0.00115 0.00088 1.88430 A7 1.89593 0.00003 0.00433 -0.00129 0.00298 1.89891 A8 1.89545 -0.00020 -0.00007 -0.00294 -0.00300 1.89245 A9 1.84401 0.00039 0.00033 0.01498 0.01534 1.85935 A10 1.97810 0.00177 -0.00412 0.00003 -0.00411 1.97399 A11 1.87634 -0.00126 -0.00214 0.00253 0.00042 1.87676 A12 1.92229 -0.00033 0.00234 -0.00697 -0.00469 1.91760 A13 1.88561 -0.00049 0.00089 0.00854 0.00950 1.89510 A14 1.92949 -0.00039 0.00159 -0.00761 -0.00607 1.92341 A15 1.86754 0.00061 0.00155 0.00447 0.00603 1.87357 A16 2.01054 -0.00009 -0.00156 0.00324 0.00072 2.01126 A17 2.17996 0.00112 -0.00003 0.00963 0.00864 2.18860 A18 2.09065 -0.00098 0.00175 -0.00820 -0.00740 2.08325 A19 2.11298 -0.00034 -0.00003 -0.00328 -0.00329 2.10969 A20 2.14374 -0.00038 -0.00159 -0.00319 -0.00476 2.13898 A21 2.02599 0.00075 0.00171 0.00655 0.00827 2.03427 A22 2.12955 -0.00038 0.00014 -0.00562 -0.00565 2.12390 A23 2.12772 -0.00014 -0.00134 -0.00097 -0.00248 2.12524 A24 2.02577 0.00054 0.00122 0.00711 0.00816 2.03393 D1 3.09484 -0.00024 0.00887 0.02166 0.03048 3.12532 D2 -1.03715 -0.00009 0.01050 0.01391 0.02439 -1.01275 D3 0.95355 0.00032 0.01332 0.02832 0.04160 0.99514 D4 -0.05241 0.00041 0.01690 0.02582 0.04274 -0.00966 D5 2.09879 0.00055 0.01852 0.01807 0.03665 2.13545 D6 -2.19370 0.00096 0.02135 0.03248 0.05385 -2.13984 D7 3.13669 -0.00045 -0.00544 -0.00030 -0.00569 3.13100 D8 -0.03907 0.00060 0.00060 0.00306 0.00370 -0.03537 D9 -0.01081 0.00022 0.00303 0.00410 0.00708 -0.00373 D10 3.09662 0.00127 0.00907 0.00745 0.01647 3.11309 D11 1.19718 0.00095 0.01791 0.01723 0.03518 1.23236 D12 -3.00348 0.00057 0.01521 0.02959 0.04480 -2.95868 D13 -0.97458 0.00041 0.01708 0.03263 0.04971 -0.92486 D14 -0.95342 0.00072 0.01718 0.02689 0.04408 -0.90933 D15 1.12911 0.00034 0.01448 0.03925 0.05370 1.18281 D16 -3.12518 0.00018 0.01636 0.04228 0.05861 -3.06656 D17 -2.95094 0.00035 0.01452 0.01146 0.02600 -2.92494 D18 -0.86841 -0.00004 0.01182 0.02382 0.03562 -0.83279 D19 1.16049 -0.00020 0.01370 0.02685 0.04053 1.20102 D20 0.85531 -0.00122 0.01202 -0.12071 -0.10879 0.74652 D21 -2.35526 -0.00046 0.01526 -0.04204 -0.02671 -2.38197 D22 -1.22190 -0.00040 0.01655 -0.12965 -0.11319 -1.33509 D23 1.85072 0.00035 0.01979 -0.05097 -0.03111 1.81960 D24 3.02316 -0.00063 0.01325 -0.13580 -0.12261 2.90055 D25 -0.18741 0.00012 0.01648 -0.05713 -0.04054 -0.22795 D26 0.06795 -0.00126 -0.00820 -0.06806 -0.07612 -0.00818 D27 -3.09287 -0.00038 -0.00586 -0.03397 -0.03971 -3.13258 D28 3.13762 -0.00044 -0.00491 0.01443 0.00939 -3.13618 D29 -0.02320 0.00044 -0.00257 0.04851 0.04581 0.02261 Item Value Threshold Converged? Maximum Force 0.002842 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.151952 0.001800 NO RMS Displacement 0.048298 0.001200 NO Predicted change in Energy=-3.989788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.347947 -0.303845 -1.715625 2 6 0 1.331333 -0.700897 -0.633935 3 1 0 0.575779 0.629965 -2.200851 4 6 0 1.035110 -2.022810 0.107467 5 1 0 2.323206 -0.761846 -1.076520 6 1 0 1.367758 0.102618 0.097416 7 6 0 1.253829 -3.249244 -0.754009 8 1 0 1.705164 -2.076032 0.962835 9 1 0 0.022005 -2.010839 0.491011 10 1 0 2.142760 -3.231173 -1.361091 11 6 0 -0.720314 -0.967950 -2.094680 12 1 0 -1.358267 -0.588822 -2.870326 13 1 0 -0.990426 -1.913417 -1.672592 14 6 0 0.451291 -4.288797 -0.816828 15 1 0 -0.448125 -4.343850 -0.231254 16 1 0 0.667936 -5.132798 -1.443323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514844 0.000000 3 H 1.076732 2.190270 0.000000 4 C 2.598211 1.544305 3.546341 0.000000 5 H 2.125998 1.087846 2.500952 2.156628 0.000000 6 H 2.119515 1.087123 2.487440 2.151326 1.743073 7 C 3.228111 2.552351 4.195398 1.514634 2.726669 8 H 3.486666 2.140192 4.313565 1.087870 2.503604 9 H 2.808791 2.166977 3.811382 1.083343 3.051666 10 H 3.451999 2.754899 4.250767 2.200839 2.492211 11 C 1.313735 2.532656 2.060209 3.007273 3.215920 12 H 2.079835 3.499708 2.382052 4.080665 4.098893 13 H 2.093756 2.817726 3.033289 2.698772 3.558310 14 C 4.086362 3.698777 5.111285 2.515921 4.001360 15 H 4.377068 4.074276 5.446699 2.775238 4.607114 16 H 4.847198 4.553784 5.813069 3.494537 4.688249 6 7 8 9 10 6 H 0.000000 7 C 3.460185 0.000000 8 H 2.368399 2.127835 0.000000 9 H 2.536271 2.145020 1.749255 0.000000 10 H 3.720489 1.076602 2.631819 3.068729 0.000000 11 C 3.211143 3.301354 4.056992 2.885212 3.722569 12 H 4.088617 4.287154 5.127332 3.902034 4.638642 13 H 3.571884 2.768557 3.773344 2.390749 3.413263 14 C 4.578240 1.314794 3.104146 2.661545 2.067814 15 H 4.814201 2.089996 3.347462 2.487093 3.037641 16 H 5.502109 2.089546 4.026072 3.729008 2.407913 11 12 13 14 15 11 C 0.000000 12 H 1.073475 0.000000 13 H 1.070059 1.823301 0.000000 14 C 3.746143 4.602301 2.907458 0.000000 15 H 3.865636 4.679027 2.877247 1.074651 0.000000 16 H 4.438182 5.175862 3.628656 1.073205 1.826784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.782055 0.177832 -0.203122 2 6 0 0.961965 -1.091828 -0.102290 3 1 0 2.766495 0.038109 -0.616290 4 6 0 -0.450393 -0.946916 0.505266 5 1 0 0.873167 -1.523683 -1.096787 6 1 0 1.521939 -1.806001 0.496227 7 6 0 -1.415873 -0.214455 -0.403286 8 1 0 -0.834695 -1.948865 0.683790 9 1 0 -0.388918 -0.448722 1.465294 10 1 0 -1.369328 -0.492677 -1.442275 11 6 0 1.416003 1.385843 0.161040 12 1 0 2.083585 2.219606 0.053692 13 1 0 0.444024 1.598855 0.554626 14 6 0 -2.264897 0.714235 -0.022003 15 1 0 -2.339171 1.024238 1.004281 16 1 0 -2.930252 1.190876 -0.716183 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6512024 2.4294291 1.8806035 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1653080148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689015311 A.U. after 11 cycles Convg = 0.4564D-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 0.002261415 0.000329960 0.001191861 2 6 -0.000332881 -0.000322540 -0.000829153 3 1 0.000582153 0.000452312 0.000534530 4 6 -0.000199119 -0.001349903 -0.000890459 5 1 0.000392809 0.000637206 0.000622438 6 1 0.000490444 0.000220889 -0.000250924 7 6 0.000198755 0.004036224 -0.002650332 8 1 -0.000105319 -0.000216487 -0.000405971 9 1 -0.000250329 -0.000241257 0.000860015 10 1 0.001003136 -0.000192305 0.000888689 11 6 -0.001849266 -0.000887306 -0.001058081 12 1 -0.000452571 -0.000297103 -0.000010367 13 1 -0.000682406 -0.000067094 -0.000036759 14 6 -0.000041232 -0.001720536 0.002435145 15 1 -0.000720438 -0.000360583 -0.000450466 16 1 -0.000295151 -0.000021479 0.000049834 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036224 RMS 0.001065816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003378166 RMS 0.000731592 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.89D-04 DEPred=-3.99D-04 R= 4.73D-01 Trust test= 4.73D-01 RLast= 2.85D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 0 0 Eigenvalues --- 0.00224 0.00239 0.00629 0.01423 0.02011 Eigenvalues --- 0.02681 0.02796 0.02824 0.03048 0.03625 Eigenvalues --- 0.04923 0.05287 0.06142 0.09359 0.09830 Eigenvalues --- 0.12918 0.13371 0.15022 0.16000 0.16009 Eigenvalues --- 0.16031 0.16269 0.16493 0.20653 0.22061 Eigenvalues --- 0.22388 0.27088 0.28287 0.28889 0.36801 Eigenvalues --- 0.36988 0.37120 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37354 0.37509 0.51304 Eigenvalues --- 0.54187 0.66509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.29881289D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66732 0.33268 Iteration 1 RMS(Cart)= 0.02418824 RMS(Int)= 0.00027698 Iteration 2 RMS(Cart)= 0.00043144 RMS(Int)= 0.00002066 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86264 -0.00048 -0.00075 -0.00151 -0.00225 2.86039 R2 2.03473 0.00027 0.00058 0.00000 0.00058 2.03531 R3 2.48260 0.00338 0.00172 0.00212 0.00383 2.48643 R4 2.91831 0.00006 0.00217 -0.00295 -0.00078 2.91753 R5 2.05573 0.00007 -0.00015 0.00064 0.00049 2.05622 R6 2.05436 0.00001 0.00065 -0.00048 0.00017 2.05454 R7 2.86224 -0.00154 -0.00487 0.00087 -0.00400 2.85824 R8 2.05578 -0.00037 -0.00032 -0.00003 -0.00035 2.05543 R9 2.04722 0.00054 -0.00012 0.00126 0.00114 2.04836 R10 2.03448 0.00032 0.00010 0.00021 0.00031 2.03479 R11 2.48460 0.00221 0.00116 0.00153 0.00269 2.48729 R12 2.02857 0.00017 0.00011 0.00026 0.00036 2.02894 R13 2.02212 0.00022 0.00032 0.00034 0.00065 2.02277 R14 2.03080 0.00038 0.00015 0.00056 0.00070 2.03150 R15 2.02806 -0.00007 0.00017 -0.00018 -0.00001 2.02805 A1 1.99516 -0.00154 -0.00402 -0.00073 -0.00476 1.99041 A2 2.21605 0.00140 0.00412 -0.00103 0.00308 2.21913 A3 2.07195 0.00014 -0.00010 0.00168 0.00157 2.07353 A4 2.02935 0.00074 0.00373 -0.00248 0.00125 2.03061 A5 1.89238 0.00012 0.00079 0.00246 0.00324 1.89562 A6 1.88430 -0.00048 -0.00029 -0.00136 -0.00163 1.88267 A7 1.89891 -0.00019 -0.00099 0.00248 0.00149 1.90039 A8 1.89245 0.00009 0.00100 -0.00036 0.00065 1.89310 A9 1.85935 -0.00038 -0.00510 -0.00066 -0.00576 1.85359 A10 1.97399 0.00060 0.00137 0.00302 0.00437 1.97837 A11 1.87676 -0.00030 -0.00014 -0.00315 -0.00329 1.87348 A12 1.91760 0.00035 0.00156 0.00279 0.00435 1.92194 A13 1.89510 -0.00057 -0.00316 -0.00308 -0.00624 1.88887 A14 1.92341 -0.00003 0.00202 0.00064 0.00264 1.92606 A15 1.87357 -0.00011 -0.00201 -0.00059 -0.00259 1.87098 A16 2.01126 0.00014 -0.00024 0.00168 0.00152 2.01278 A17 2.18860 -0.00104 -0.00288 -0.00253 -0.00533 2.18327 A18 2.08325 0.00092 0.00246 0.00100 0.00354 2.08679 A19 2.10969 0.00030 0.00109 0.00059 0.00168 2.11137 A20 2.13898 0.00043 0.00158 0.00031 0.00189 2.14086 A21 2.03427 -0.00072 -0.00275 -0.00065 -0.00341 2.03086 A22 2.12390 0.00069 0.00188 0.00080 0.00272 2.12662 A23 2.12524 -0.00006 0.00082 -0.00016 0.00070 2.12594 A24 2.03393 -0.00062 -0.00271 -0.00064 -0.00331 2.03061 D1 3.12532 -0.00005 -0.01014 -0.00801 -0.01814 3.10718 D2 -1.01275 0.00032 -0.00812 -0.00454 -0.01264 -1.02539 D3 0.99514 -0.00031 -0.01384 -0.00475 -0.01858 0.97657 D4 -0.00966 0.00018 -0.01422 0.00643 -0.00780 -0.01747 D5 2.13545 0.00056 -0.01219 0.00990 -0.00230 2.13314 D6 -2.13984 -0.00007 -0.01792 0.00969 -0.00824 -2.14808 D7 3.13100 -0.00022 0.00189 -0.00957 -0.00770 3.12330 D8 -0.03537 0.00015 -0.00123 0.00338 0.00214 -0.03323 D9 -0.00373 0.00004 -0.00236 0.00544 0.00310 -0.00063 D10 3.11309 0.00040 -0.00548 0.01839 0.01293 3.12602 D11 1.23236 0.00066 -0.01170 -0.00482 -0.01651 1.21585 D12 -2.95868 0.00011 -0.01490 -0.00894 -0.02384 -2.98252 D13 -0.92486 0.00000 -0.01654 -0.00992 -0.02646 -0.95133 D14 -0.90933 0.00012 -0.01466 -0.00828 -0.02295 -0.93228 D15 1.18281 -0.00043 -0.01786 -0.01241 -0.03027 1.15254 D16 -3.06656 -0.00054 -0.01950 -0.01339 -0.03289 -3.09946 D17 -2.92494 0.00062 -0.00865 -0.00863 -0.01728 -2.94221 D18 -0.83279 0.00006 -0.01185 -0.01275 -0.02460 -0.85740 D19 1.20102 -0.00004 -0.01348 -0.01373 -0.02722 1.17380 D20 0.74652 0.00007 0.03619 -0.03926 -0.00306 0.74346 D21 -2.38197 -0.00108 0.00889 -0.05332 -0.04445 -2.42643 D22 -1.33509 0.00046 0.03766 -0.03511 0.00256 -1.33252 D23 1.81960 -0.00069 0.01035 -0.04917 -0.03883 1.78077 D24 2.90055 0.00094 0.04079 -0.03295 0.00785 2.90840 D25 -0.22795 -0.00021 0.01349 -0.04701 -0.03354 -0.26149 D26 -0.00818 0.00107 0.02532 0.00756 0.03286 0.02468 D27 -3.13258 0.00050 0.01321 0.00735 0.02053 -3.11204 D28 -3.13618 -0.00012 -0.00312 -0.00704 -0.01014 3.13687 D29 0.02261 -0.00069 -0.01524 -0.00725 -0.02247 0.00014 Item Value Threshold Converged? Maximum Force 0.003378 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.077022 0.001800 NO RMS Displacement 0.024153 0.001200 NO Predicted change in Energy=-1.163697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349693 -0.295806 -1.714621 2 6 0 1.327516 -0.697616 -0.631315 3 1 0 0.570687 0.652189 -2.175577 4 6 0 1.034062 -2.026347 0.098043 5 1 0 2.324639 -0.746223 -1.064161 6 1 0 1.355398 0.101017 0.105870 7 6 0 1.239532 -3.246123 -0.772379 8 1 0 1.717894 -2.091168 0.941388 9 1 0 0.027959 -2.016039 0.501262 10 1 0 2.121205 -3.227818 -1.390232 11 6 0 -0.711431 -0.963143 -2.114511 12 1 0 -1.350019 -0.575153 -2.885503 13 1 0 -0.980986 -1.916440 -1.709135 14 6 0 0.452264 -4.300690 -0.795269 15 1 0 -0.434549 -4.359745 -0.190496 16 1 0 0.663123 -5.150631 -1.415669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513652 0.000000 3 H 1.077040 2.186209 0.000000 4 C 2.597861 1.543893 3.543815 0.000000 5 H 2.127530 1.088105 2.503427 2.157551 0.000000 6 H 2.117333 1.087214 2.474786 2.151511 1.739602 7 C 3.222422 2.553924 4.196804 1.512516 2.740820 8 H 3.485640 2.137236 4.307850 1.087686 2.489829 9 H 2.823624 2.170212 3.818307 1.083944 3.055769 10 H 3.440955 2.758227 4.251509 2.200085 2.511179 11 C 1.315763 2.535287 2.063214 3.012066 3.219939 12 H 2.082791 3.502222 2.387357 4.085505 4.104834 13 H 2.096948 2.824254 3.036958 2.708946 3.565467 14 C 4.110331 3.711480 5.142984 2.511798 4.026453 15 H 4.410622 4.087833 5.483660 2.772150 4.629681 16 H 4.874109 4.570117 5.853096 3.491428 4.720488 6 7 8 9 10 6 H 0.000000 7 C 3.462383 0.000000 8 H 2.373851 2.121262 0.000000 9 H 2.529893 2.145502 1.747924 0.000000 10 H 3.729065 1.076766 2.625088 3.070478 0.000000 11 C 3.214702 3.289312 4.063567 2.915057 3.698264 12 H 4.089597 4.278452 5.133760 3.930032 4.617560 13 H 3.580931 2.752503 3.786787 2.431819 3.383046 14 C 4.582873 1.316216 3.082172 2.660950 2.071328 15 H 4.815614 2.093153 3.325750 2.487046 3.041793 16 H 5.511273 2.091224 4.003570 3.728770 2.413268 11 12 13 14 15 11 C 0.000000 12 H 1.073667 0.000000 13 H 1.070404 1.821834 0.000000 14 C 3.772771 4.636478 2.928140 0.000000 15 H 3.913489 4.735428 2.928241 1.075024 0.000000 16 H 4.462380 5.210389 3.639946 1.073200 1.825222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.788524 0.175106 -0.193476 2 6 0 0.965671 -1.091767 -0.098155 3 1 0 2.782663 0.024615 -0.579552 4 6 0 -0.452895 -0.944506 0.493106 5 1 0 0.889725 -1.531997 -1.090326 6 1 0 1.519289 -1.804307 0.508334 7 6 0 -1.405036 -0.195368 -0.412392 8 1 0 -0.846292 -1.947033 0.645542 9 1 0 -0.403926 -0.468121 1.465523 10 1 0 -1.349728 -0.456162 -1.455633 11 6 0 1.420903 1.389419 0.155140 12 1 0 2.094991 2.219623 0.059605 13 1 0 0.444109 1.611315 0.532502 14 6 0 -2.284303 0.698585 -0.012190 15 1 0 -2.374007 0.983161 1.020595 16 1 0 -2.954007 1.180091 -0.698781 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6889444 2.4122554 1.8714751 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0165921640 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689135151 A.U. after 11 cycles Convg = 0.1608D-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 -0.000095950 0.000050327 0.000458763 2 6 -0.000284398 -0.000360759 -0.000308460 3 1 0.000349661 -0.000030376 -0.000122156 4 6 -0.000011906 -0.000002227 -0.000539100 5 1 0.000065464 0.000108972 0.000174017 6 1 0.000172135 0.000081014 0.000028356 7 6 0.000303539 0.000344530 -0.000133019 8 1 -0.000022399 -0.000105548 0.000012633 9 1 -0.000088029 -0.000005342 0.000049281 10 1 0.000092090 0.000083083 0.000013423 11 6 -0.000395306 0.000290882 0.000146690 12 1 0.000013033 -0.000082634 -0.000100571 13 1 0.000004467 -0.000104432 -0.000063097 14 6 0.000092783 -0.000213569 0.000548864 15 1 -0.000175382 -0.000038967 -0.000178775 16 1 -0.000019801 -0.000014954 0.000013153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548864 RMS 0.000205230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000519264 RMS 0.000179008 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 4 5 6 7 DE= -1.20D-04 DEPred=-1.16D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.4270D+00 3.5533D-01 Trust test= 1.03D+00 RLast= 1.18D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 1 0 0 Eigenvalues --- 0.00222 0.00255 0.00752 0.01424 0.02010 Eigenvalues --- 0.02645 0.02742 0.02902 0.02995 0.03599 Eigenvalues --- 0.04822 0.05274 0.05603 0.09391 0.09857 Eigenvalues --- 0.12978 0.13377 0.14916 0.15997 0.16007 Eigenvalues --- 0.16044 0.16147 0.16285 0.20216 0.22110 Eigenvalues --- 0.22383 0.27268 0.27863 0.28824 0.36728 Eigenvalues --- 0.36968 0.37171 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37327 0.37387 0.48798 Eigenvalues --- 0.54095 0.68265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.79177588D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99326 -0.01460 0.02134 Iteration 1 RMS(Cart)= 0.01204016 RMS(Int)= 0.00009097 Iteration 2 RMS(Cart)= 0.00010395 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86039 -0.00012 -0.00003 -0.00053 -0.00056 2.85983 R2 2.03531 0.00010 0.00003 0.00008 0.00011 2.03542 R3 2.48643 0.00026 0.00008 0.00116 0.00124 2.48767 R4 2.91753 -0.00017 0.00014 -0.00203 -0.00188 2.91565 R5 2.05622 -0.00001 -0.00001 -0.00016 -0.00017 2.05605 R6 2.05454 0.00008 0.00004 -0.00008 -0.00004 2.05450 R7 2.85824 -0.00024 -0.00029 -0.00043 -0.00072 2.85753 R8 2.05543 0.00000 -0.00002 -0.00004 -0.00006 2.05537 R9 2.04836 0.00010 -0.00002 0.00021 0.00019 2.04855 R10 2.03479 0.00007 0.00000 -0.00006 -0.00005 2.03474 R11 2.48729 0.00027 0.00006 0.00103 0.00109 2.48838 R12 2.02894 0.00003 0.00000 0.00004 0.00004 2.02898 R13 2.02277 0.00007 0.00002 0.00060 0.00062 2.02339 R14 2.03150 0.00005 0.00000 0.00013 0.00014 2.03164 R15 2.02805 0.00000 0.00001 -0.00006 -0.00005 2.02800 A1 1.99041 -0.00040 -0.00023 0.00041 0.00017 1.99058 A2 2.21913 0.00039 0.00024 -0.00167 -0.00143 2.21770 A3 2.07353 0.00001 -0.00002 0.00139 0.00137 2.07489 A4 2.03061 0.00052 0.00023 -0.00224 -0.00201 2.02859 A5 1.89562 0.00007 0.00003 0.00183 0.00186 1.89748 A6 1.88267 -0.00030 -0.00001 0.00038 0.00037 1.88304 A7 1.90039 -0.00029 -0.00007 0.00017 0.00010 1.90049 A8 1.89310 0.00001 0.00006 0.00116 0.00122 1.89432 A9 1.85359 -0.00005 -0.00029 -0.00125 -0.00154 1.85205 A10 1.97837 0.00038 0.00006 0.00081 0.00086 1.97923 A11 1.87348 -0.00006 0.00001 0.00115 0.00116 1.87464 A12 1.92194 -0.00007 0.00007 0.00016 0.00023 1.92218 A13 1.88887 -0.00034 -0.00016 -0.00165 -0.00181 1.88706 A14 1.92606 0.00004 0.00011 -0.00005 0.00006 1.92612 A15 1.87098 0.00003 -0.00011 -0.00049 -0.00061 1.87037 A16 2.01278 -0.00004 -0.00003 0.00060 0.00058 2.01336 A17 2.18327 -0.00013 -0.00015 -0.00230 -0.00245 2.18083 A18 2.08679 0.00017 0.00013 0.00164 0.00177 2.08856 A19 2.11137 0.00004 0.00006 0.00050 0.00055 2.11192 A20 2.14086 0.00002 0.00009 -0.00050 -0.00042 2.14044 A21 2.03086 -0.00006 -0.00015 -0.00011 -0.00028 2.03058 A22 2.12662 0.00016 0.00010 0.00063 0.00072 2.12734 A23 2.12594 -0.00005 0.00005 -0.00029 -0.00025 2.12570 A24 2.03061 -0.00011 -0.00015 -0.00031 -0.00047 2.03015 D1 3.10718 0.00020 -0.00053 0.02656 0.02603 3.13321 D2 -1.02539 0.00025 -0.00044 0.02664 0.02620 -0.99920 D3 0.97657 0.00007 -0.00076 0.02629 0.02553 1.00210 D4 -0.01747 0.00015 -0.00086 0.01698 0.01613 -0.00134 D5 2.13314 0.00020 -0.00077 0.01706 0.01630 2.14944 D6 -2.14808 0.00002 -0.00109 0.01672 0.01563 -2.13246 D7 3.12330 0.00012 0.00017 0.00907 0.00924 3.13254 D8 -0.03323 -0.00006 -0.00009 0.00004 -0.00005 -0.03328 D9 -0.00063 0.00008 -0.00017 -0.00090 -0.00107 -0.00171 D10 3.12602 -0.00010 -0.00044 -0.00992 -0.01036 3.11565 D11 1.21585 0.00039 -0.00064 0.00810 0.00746 1.22331 D12 -2.98252 0.00015 -0.00080 0.00730 0.00650 -2.97601 D13 -0.95133 0.00011 -0.00088 0.00745 0.00656 -0.94476 D14 -0.93228 0.00016 -0.00079 0.00716 0.00637 -0.92591 D15 1.15254 -0.00009 -0.00094 0.00636 0.00542 1.15796 D16 -3.09946 -0.00012 -0.00103 0.00651 0.00548 -3.09398 D17 -2.94221 0.00036 -0.00044 0.00794 0.00750 -2.93472 D18 -0.85740 0.00012 -0.00059 0.00714 0.00654 -0.85085 D19 1.17380 0.00008 -0.00068 0.00728 0.00660 1.18040 D20 0.74346 -0.00007 0.00234 -0.00599 -0.00365 0.73981 D21 -2.42643 -0.00021 0.00087 -0.00823 -0.00736 -2.43379 D22 -1.33252 0.00001 0.00240 -0.00681 -0.00441 -1.33693 D23 1.78077 -0.00013 0.00093 -0.00904 -0.00812 1.77265 D24 2.90840 0.00015 0.00256 -0.00522 -0.00266 2.90574 D25 -0.26149 0.00001 0.00109 -0.00746 -0.00636 -0.26786 D26 0.02468 0.00025 0.00140 0.00805 0.00946 0.03414 D27 -3.11204 0.00008 0.00071 0.00051 0.00122 -3.11082 D28 3.13687 0.00011 -0.00013 0.00571 0.00558 -3.14074 D29 0.00014 -0.00007 -0.00083 -0.00183 -0.00266 -0.00252 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.040810 0.001800 NO RMS Displacement 0.012041 0.001200 NO Predicted change in Energy=-1.888031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.350804 -0.294918 -1.715543 2 6 0 1.327214 -0.698272 -0.631950 3 1 0 0.587099 0.641161 -2.193106 4 6 0 1.029774 -2.026892 0.093881 5 1 0 2.325353 -0.747678 -1.062129 6 1 0 1.355754 0.099758 0.105832 7 6 0 1.243683 -3.246440 -0.774167 8 1 0 1.706864 -2.092747 0.942531 9 1 0 0.020614 -2.018030 0.489703 10 1 0 2.128364 -3.226389 -1.387603 11 6 0 -0.720019 -0.954589 -2.104301 12 1 0 -1.353131 -0.571945 -2.882481 13 1 0 -0.998352 -1.900793 -1.687539 14 6 0 0.459874 -4.304336 -0.795174 15 1 0 -0.432251 -4.362117 -0.198008 16 1 0 0.675342 -5.155507 -1.412249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513355 0.000000 3 H 1.077100 2.186105 0.000000 4 C 2.595140 1.542898 3.541860 0.000000 5 H 2.128564 1.088014 2.495898 2.156681 0.000000 6 H 2.117333 1.087193 2.483759 2.151522 1.738505 7 C 3.224113 2.553500 4.190218 1.512138 2.738017 8 H 3.483740 2.137215 4.308172 1.087656 2.492068 9 H 2.818022 2.169578 3.819641 1.084046 3.055126 10 H 3.443949 2.757576 4.240551 2.200111 2.507737 11 C 1.316420 2.534695 2.064670 3.007260 3.225403 12 H 2.083719 3.502156 2.389845 4.080911 4.108018 13 H 2.097580 2.822868 3.038220 2.702342 3.573209 14 C 4.115144 3.712495 5.140850 2.510370 4.025058 15 H 4.411145 4.087515 5.481996 2.770558 4.627661 16 H 4.880845 4.571734 5.849691 3.490313 4.719542 6 7 8 9 10 6 H 0.000000 7 C 3.461791 0.000000 8 H 2.372851 2.119574 0.000000 9 H 2.532781 2.145287 1.747591 0.000000 10 H 3.726999 1.076738 2.625325 3.070344 0.000000 11 C 3.210166 3.298176 4.058122 2.899707 3.713222 12 H 4.088919 4.282681 5.129047 3.917903 4.626180 13 H 3.572142 2.769790 3.777871 2.406744 3.409328 14 C 4.583716 1.316793 3.076642 2.659145 2.072873 15 H 4.816390 2.094147 3.320645 2.484508 3.043314 16 H 5.512290 2.091578 3.998690 3.726909 2.415238 11 12 13 14 15 11 C 0.000000 12 H 1.073690 0.000000 13 H 1.070730 1.821975 0.000000 14 C 3.785072 4.644844 2.949535 0.000000 15 H 3.915100 4.734957 2.932113 1.075096 0.000000 16 H 4.480366 5.223536 3.670177 1.073173 1.824996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.788927 0.170886 -0.200116 2 6 0 0.962876 -1.092778 -0.095064 3 1 0 2.772820 0.019255 -0.611342 4 6 0 -0.452422 -0.934908 0.498688 5 1 0 0.882297 -1.540406 -1.083453 6 1 0 1.515869 -1.803611 0.513954 7 6 0 -1.407100 -0.196798 -0.412545 8 1 0 -0.848530 -1.933998 0.665754 9 1 0 -0.399343 -0.446118 1.464826 10 1 0 -1.354606 -0.468766 -1.453045 11 6 0 1.429820 1.385625 0.158234 12 1 0 2.101105 2.216196 0.047149 13 1 0 0.459223 1.608467 0.551610 14 6 0 -2.288176 0.698058 -0.016464 15 1 0 -2.370965 0.996576 1.013033 16 1 0 -2.961425 1.171892 -0.704882 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7033950 2.4042078 1.8704367 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9920034087 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689150372 A.U. after 10 cycles Convg = 0.5672D-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 -0.000105193 -0.000762967 -0.000574007 2 6 -0.000348736 -0.000002619 -0.000033561 3 1 -0.000094561 0.000121399 0.000154136 4 6 0.000048122 -0.000067868 0.000001368 5 1 -0.000037242 0.000081441 -0.000106618 6 1 0.000080772 0.000102070 0.000156481 7 6 -0.000474716 -0.000403969 0.000192088 8 1 0.000001534 0.000052633 0.000079132 9 1 0.000035870 -0.000035380 0.000097273 10 1 0.000050390 -0.000064011 0.000027064 11 6 0.000633266 0.000371270 -0.000031502 12 1 -0.000121079 0.000075763 0.000160191 13 1 -0.000118003 0.000183745 0.000046104 14 6 0.000292355 0.000518839 -0.000314942 15 1 0.000112333 -0.000077367 0.000075013 16 1 0.000044888 -0.000092979 0.000071781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762967 RMS 0.000239099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000757568 RMS 0.000198710 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.52D-05 DEPred=-1.89D-05 R= 8.06D-01 SS= 1.41D+00 RLast= 6.11D-02 DXNew= 1.4270D+00 1.8327D-01 Trust test= 8.06D-01 RLast= 6.11D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00217 0.00271 0.00680 0.01534 0.01937 Eigenvalues --- 0.02624 0.02723 0.02911 0.03595 0.03867 Eigenvalues --- 0.04614 0.05183 0.05351 0.09403 0.09841 Eigenvalues --- 0.12999 0.13695 0.14757 0.15887 0.16006 Eigenvalues --- 0.16014 0.16063 0.16289 0.20454 0.22154 Eigenvalues --- 0.22445 0.27081 0.27410 0.28872 0.36528 Eigenvalues --- 0.36933 0.37190 0.37198 0.37230 0.37230 Eigenvalues --- 0.37235 0.37247 0.37359 0.37382 0.45381 Eigenvalues --- 0.54086 0.73481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.65544700D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85425 0.29514 -0.08701 -0.06238 Iteration 1 RMS(Cart)= 0.00633147 RMS(Int)= 0.00002249 Iteration 2 RMS(Cart)= 0.00003477 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85983 0.00005 -0.00011 0.00003 -0.00008 2.85974 R2 2.03542 0.00002 -0.00004 0.00007 0.00003 2.03545 R3 2.48767 -0.00069 0.00007 -0.00040 -0.00033 2.48734 R4 2.91565 0.00023 -0.00025 -0.00009 -0.00034 2.91531 R5 2.05605 0.00000 0.00013 -0.00024 -0.00012 2.05593 R6 2.05450 0.00018 -0.00009 0.00036 0.00027 2.05477 R7 2.85753 0.00007 0.00042 -0.00033 0.00009 2.85761 R8 2.05537 0.00006 0.00002 0.00003 0.00004 2.05541 R9 2.04855 0.00000 0.00017 -0.00013 0.00003 2.04858 R10 2.03474 0.00002 0.00003 -0.00008 -0.00004 2.03470 R11 2.48838 -0.00054 0.00003 -0.00021 -0.00018 2.48819 R12 2.02898 -0.00002 0.00003 -0.00007 -0.00004 2.02894 R13 2.02339 -0.00011 -0.00005 0.00009 0.00004 2.02343 R14 2.03164 -0.00005 0.00006 -0.00012 -0.00006 2.03157 R15 2.02800 0.00004 -0.00003 0.00008 0.00005 2.02806 A1 1.99058 -0.00027 0.00002 -0.00027 -0.00026 1.99031 A2 2.21770 0.00048 -0.00010 0.00029 0.00018 2.21788 A3 2.07489 -0.00022 0.00005 -0.00005 -0.00001 2.07489 A4 2.02859 0.00076 -0.00022 0.00092 0.00070 2.02929 A5 1.89748 -0.00031 0.00007 -0.00095 -0.00088 1.89660 A6 1.88304 -0.00021 -0.00024 0.00067 0.00043 1.88347 A7 1.90049 -0.00015 0.00039 -0.00051 -0.00012 1.90037 A8 1.89432 -0.00021 -0.00027 0.00054 0.00027 1.89459 A9 1.85205 0.00007 0.00032 -0.00082 -0.00049 1.85155 A10 1.97923 0.00001 0.00027 -0.00011 0.00016 1.97939 A11 1.87464 -0.00008 -0.00063 0.00093 0.00029 1.87493 A12 1.92218 0.00008 0.00032 0.00014 0.00046 1.92264 A13 1.88706 -0.00003 -0.00008 -0.00040 -0.00047 1.88659 A14 1.92612 0.00005 0.00001 0.00005 0.00006 1.92617 A15 1.87037 -0.00004 0.00008 -0.00064 -0.00056 1.86981 A16 2.01336 -0.00014 0.00019 -0.00029 -0.00013 2.01323 A17 2.18083 0.00035 0.00010 -0.00002 0.00004 2.18086 A18 2.08856 -0.00021 -0.00019 0.00029 0.00007 2.08863 A19 2.11192 0.00000 -0.00003 0.00032 0.00028 2.11220 A20 2.14044 0.00007 0.00005 -0.00006 -0.00002 2.14043 A21 2.03058 -0.00006 0.00005 -0.00020 -0.00016 2.03043 A22 2.12734 0.00001 -0.00005 0.00022 0.00016 2.12750 A23 2.12570 0.00002 -0.00001 0.00004 0.00003 2.12572 A24 2.03015 -0.00003 0.00008 -0.00026 -0.00019 2.02996 D1 3.13321 -0.00007 -0.00460 0.00812 0.00352 3.13673 D2 -0.99920 0.00003 -0.00419 0.00733 0.00315 -0.99605 D3 1.00210 -0.00015 -0.00390 0.00624 0.00234 1.00444 D4 -0.00134 0.00016 -0.00085 0.01337 0.01252 0.01118 D5 2.14944 0.00026 -0.00043 0.01258 0.01215 2.16159 D6 -2.13246 0.00008 -0.00015 0.01149 0.01134 -2.12111 D7 3.13254 -0.00030 -0.00285 -0.00605 -0.00890 3.12364 D8 -0.03328 0.00004 0.00056 -0.00302 -0.00246 -0.03574 D9 -0.00171 -0.00007 0.00106 -0.00057 0.00049 -0.00121 D10 3.11565 0.00027 0.00447 0.00246 0.00693 3.12259 D11 1.22331 0.00010 -0.00136 0.00232 0.00096 1.22427 D12 -2.97601 0.00002 -0.00172 0.00239 0.00067 -2.97534 D13 -0.94476 -0.00003 -0.00181 0.00222 0.00041 -0.94435 D14 -0.92591 0.00008 -0.00161 0.00333 0.00172 -0.92418 D15 1.15796 0.00000 -0.00196 0.00340 0.00143 1.15939 D16 -3.09398 -0.00005 -0.00206 0.00323 0.00117 -3.09280 D17 -2.93472 0.00018 -0.00205 0.00428 0.00223 -2.93249 D18 -0.85085 0.00011 -0.00241 0.00434 0.00194 -0.84891 D19 1.18040 0.00005 -0.00250 0.00418 0.00168 1.18207 D20 0.73981 -0.00007 -0.00671 0.00902 0.00231 0.74212 D21 -2.43379 -0.00012 -0.00723 0.00844 0.00121 -2.43258 D22 -1.33693 0.00004 -0.00603 0.00820 0.00216 -1.33478 D23 1.77265 -0.00002 -0.00656 0.00761 0.00106 1.77371 D24 2.90574 0.00008 -0.00609 0.00917 0.00308 2.90882 D25 -0.26786 0.00002 -0.00661 0.00859 0.00198 -0.26588 D26 0.03414 -0.00010 -0.00122 0.00045 -0.00077 0.03337 D27 -3.11082 0.00013 0.00041 0.00198 0.00240 -3.10842 D28 -3.14074 -0.00015 -0.00174 -0.00017 -0.00191 3.14054 D29 -0.00252 0.00007 -0.00011 0.00137 0.00125 -0.00126 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.019700 0.001800 NO RMS Displacement 0.006337 0.001200 NO Predicted change in Energy=-6.980528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353291 -0.296875 -1.719896 2 6 0 1.326671 -0.699519 -0.633379 3 1 0 0.592911 0.637370 -2.199418 4 6 0 1.028325 -2.027551 0.092774 5 1 0 2.325569 -0.749060 -1.061622 6 1 0 1.354197 0.099271 0.103829 7 6 0 1.246396 -3.247953 -0.773116 8 1 0 1.702758 -2.092191 0.943659 9 1 0 0.018089 -2.019626 0.485908 10 1 0 2.134256 -3.228546 -1.381921 11 6 0 -0.723403 -0.950141 -2.102615 12 1 0 -1.358030 -0.564671 -2.878134 13 1 0 -1.008777 -1.891348 -1.679292 14 6 0 0.463150 -4.306098 -0.796419 15 1 0 -0.431148 -4.364067 -0.202594 16 1 0 0.682731 -5.158731 -1.410068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513311 0.000000 3 H 1.077114 2.185900 0.000000 4 C 2.595512 1.542717 3.541968 0.000000 5 H 2.127834 1.087953 2.493767 2.156388 0.000000 6 H 2.117715 1.087336 2.484764 2.151670 1.738247 7 C 3.225351 2.553524 4.190122 1.512185 2.737210 8 H 3.484070 2.137293 4.308271 1.087678 2.492598 9 H 2.818830 2.169764 3.821129 1.084064 3.055103 10 H 3.446848 2.758348 4.241386 2.200045 2.507398 11 C 1.316244 2.534614 2.064521 3.008172 3.228054 12 H 2.083710 3.502104 2.389922 4.081789 4.111279 13 H 2.097432 2.822890 3.038150 2.703433 3.578296 14 C 4.115671 3.712097 5.140343 2.510352 4.023861 15 H 4.411303 4.087103 5.481823 2.770670 4.626629 16 H 4.882844 4.571922 5.850293 3.490309 4.718636 6 7 8 9 10 6 H 0.000000 7 C 3.461872 0.000000 8 H 2.372617 2.119285 0.000000 9 H 2.533948 2.145383 1.747259 0.000000 10 H 3.726970 1.076716 2.624084 3.070576 0.000000 11 C 3.207192 3.305695 4.058364 2.897250 3.725150 12 H 4.085229 4.291170 5.129117 3.915019 4.640145 13 H 3.567313 2.783403 3.777913 2.399791 3.428583 14 C 4.583850 1.316696 3.076668 2.659022 2.072806 15 H 4.816922 2.094125 3.320975 2.484402 3.043274 16 H 5.512652 2.091530 3.998019 3.726990 2.415229 11 12 13 14 15 11 C 0.000000 12 H 1.073670 0.000000 13 H 1.070753 1.821887 0.000000 14 C 3.791636 4.652797 2.962609 0.000000 15 H 3.917956 4.738463 2.937453 1.075062 0.000000 16 H 4.490998 5.236918 3.689102 1.073202 1.824887 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.788235 0.168149 -0.206162 2 6 0 0.960109 -1.093443 -0.093450 3 1 0 2.769817 0.012976 -0.621604 4 6 0 -0.453839 -0.931165 0.501861 5 1 0 0.877165 -1.544822 -1.079867 6 1 0 1.513169 -1.803135 0.517091 7 6 0 -1.409751 -0.197324 -0.411599 8 1 0 -0.850846 -1.928891 0.674987 9 1 0 -0.399094 -0.437608 1.465500 10 1 0 -1.360903 -0.476702 -1.450290 11 6 0 1.437114 1.383070 0.158775 12 1 0 2.112145 2.210699 0.048629 13 1 0 0.471272 1.608334 0.562405 14 6 0 -2.288472 0.701226 -0.018988 15 1 0 -2.368866 1.005904 1.008858 16 1 0 -2.964232 1.170167 -0.708340 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7061806 2.3995274 1.8690127 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9494974399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689157396 A.U. after 9 cycles Convg = 0.6194D-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 -0.000423159 -0.000268964 0.000032393 2 6 0.000014672 -0.000059718 -0.000281165 3 1 0.000050272 -0.000022968 -0.000035188 4 6 -0.000019243 -0.000175966 0.000075216 5 1 0.000058706 0.000027824 -0.000039015 6 1 -0.000033197 0.000073416 0.000051238 7 6 -0.000482911 -0.000254422 0.000194977 8 1 0.000023806 0.000109450 0.000055919 9 1 0.000036161 -0.000024052 0.000068996 10 1 0.000038841 -0.000047547 -0.000014511 11 6 0.000326722 0.000379087 0.000160796 12 1 0.000023633 -0.000047257 -0.000024843 13 1 -0.000011537 0.000041319 -0.000081229 14 6 0.000359420 0.000324504 -0.000186135 15 1 0.000048152 -0.000026094 0.000024753 16 1 -0.000010338 -0.000028612 -0.000002202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482911 RMS 0.000165549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000478264 RMS 0.000132582 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -7.02D-06 DEPred=-6.98D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 2.56D-02 DXNew= 1.4270D+00 7.6763D-02 Trust test= 1.01D+00 RLast= 2.56D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00210 0.00266 0.00650 0.01649 0.01964 Eigenvalues --- 0.02719 0.02825 0.03046 0.03592 0.04220 Eigenvalues --- 0.04626 0.05194 0.05329 0.09480 0.09824 Eigenvalues --- 0.13113 0.13703 0.14662 0.15794 0.16011 Eigenvalues --- 0.16015 0.16059 0.16290 0.20786 0.22185 Eigenvalues --- 0.23328 0.26091 0.27638 0.28783 0.36128 Eigenvalues --- 0.36894 0.37189 0.37210 0.37230 0.37231 Eigenvalues --- 0.37235 0.37257 0.37348 0.37391 0.42586 Eigenvalues --- 0.54095 0.67670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.83640364D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14130 -0.09599 -0.07412 0.02592 0.00289 Iteration 1 RMS(Cart)= 0.00406336 RMS(Int)= 0.00000888 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85974 0.00001 0.00002 -0.00027 -0.00025 2.85949 R2 2.03545 0.00001 0.00000 0.00003 0.00002 2.03547 R3 2.48734 -0.00048 -0.00009 -0.00040 -0.00049 2.48685 R4 2.91531 0.00021 -0.00009 0.00031 0.00022 2.91553 R5 2.05593 0.00007 -0.00004 0.00014 0.00010 2.05604 R6 2.05477 0.00009 0.00004 0.00017 0.00020 2.05497 R7 2.85761 0.00001 0.00005 -0.00008 -0.00002 2.85759 R8 2.05541 0.00005 0.00001 0.00002 0.00003 2.05544 R9 2.04858 -0.00001 -0.00002 0.00005 0.00003 2.04861 R10 2.03470 0.00004 -0.00002 0.00010 0.00008 2.03478 R11 2.48819 -0.00045 -0.00004 -0.00042 -0.00046 2.48773 R12 2.02894 -0.00001 -0.00001 -0.00003 -0.00004 2.02890 R13 2.02343 -0.00007 0.00002 -0.00003 -0.00001 2.02341 R14 2.03157 -0.00002 -0.00002 -0.00003 -0.00006 2.03152 R15 2.02806 0.00002 0.00001 0.00004 0.00005 2.02811 A1 1.99031 -0.00018 0.00007 -0.00075 -0.00068 1.98964 A2 2.21788 0.00033 -0.00009 0.00087 0.00078 2.21865 A3 2.07489 -0.00015 0.00001 -0.00011 -0.00009 2.07479 A4 2.02929 0.00042 0.00000 0.00081 0.00081 2.03010 A5 1.89660 -0.00012 -0.00013 -0.00006 -0.00019 1.89641 A6 1.88347 -0.00017 0.00012 -0.00079 -0.00067 1.88280 A7 1.90037 -0.00011 -0.00006 0.00035 0.00029 1.90066 A8 1.89459 -0.00009 0.00008 -0.00029 -0.00021 1.89438 A9 1.85155 0.00005 -0.00002 -0.00010 -0.00012 1.85143 A10 1.97939 -0.00015 -0.00005 -0.00073 -0.00079 1.97861 A11 1.87493 -0.00007 0.00019 -0.00101 -0.00082 1.87411 A12 1.92264 0.00011 -0.00004 0.00106 0.00103 1.92366 A13 1.88659 0.00010 0.00000 0.00041 0.00042 1.88700 A14 1.92617 0.00006 -0.00005 0.00050 0.00046 1.92663 A15 1.86981 -0.00004 -0.00005 -0.00028 -0.00033 1.86948 A16 2.01323 -0.00013 -0.00004 -0.00054 -0.00057 2.01265 A17 2.18086 0.00034 0.00002 0.00113 0.00116 2.18203 A18 2.08863 -0.00021 0.00001 -0.00060 -0.00059 2.08804 A19 2.11220 -0.00001 0.00003 0.00010 0.00013 2.11233 A20 2.14043 0.00006 -0.00006 0.00024 0.00018 2.14060 A21 2.03043 -0.00005 0.00004 -0.00036 -0.00032 2.03011 A22 2.12750 -0.00001 -0.00001 0.00007 0.00006 2.12757 A23 2.12572 0.00002 -0.00002 0.00010 0.00008 2.12580 A24 2.02996 -0.00002 0.00002 -0.00017 -0.00014 2.02982 D1 3.13673 0.00003 0.00211 0.00371 0.00582 -3.14064 D2 -0.99605 0.00009 0.00193 0.00472 0.00665 -0.98940 D3 1.00444 0.00000 0.00190 0.00415 0.00606 1.01049 D4 0.01118 0.00000 0.00260 0.00277 0.00537 0.01655 D5 2.16159 0.00006 0.00242 0.00378 0.00619 2.16778 D6 -2.12111 -0.00003 0.00239 0.00321 0.00561 -2.11551 D7 3.12364 0.00006 -0.00060 0.00157 0.00097 3.12462 D8 -0.03574 -0.00001 -0.00042 0.00030 -0.00012 -0.03586 D9 -0.00121 0.00003 -0.00009 0.00060 0.00051 -0.00071 D10 3.12259 -0.00004 0.00009 -0.00068 -0.00059 3.12200 D11 1.22427 0.00006 0.00085 0.00055 0.00139 1.22566 D12 -2.97534 0.00005 0.00095 -0.00006 0.00089 -2.97446 D13 -0.94435 0.00001 0.00097 -0.00040 0.00058 -0.94378 D14 -0.92418 0.00001 0.00107 -0.00025 0.00082 -0.92336 D15 1.15939 -0.00001 0.00117 -0.00086 0.00031 1.15970 D16 -3.09280 -0.00004 0.00119 -0.00119 0.00000 -3.09280 D17 -2.93249 0.00005 0.00108 -0.00015 0.00092 -2.93157 D18 -0.84891 0.00004 0.00118 -0.00076 0.00041 -0.84850 D19 1.18207 0.00000 0.00120 -0.00110 0.00010 1.18218 D20 0.74212 -0.00006 0.00056 0.00129 0.00185 0.74397 D21 -2.43258 -0.00007 0.00120 0.00065 0.00184 -2.43074 D22 -1.33478 0.00005 0.00036 0.00272 0.00308 -1.33169 D23 1.77371 0.00005 0.00099 0.00208 0.00307 1.77678 D24 2.90882 0.00001 0.00044 0.00254 0.00298 2.91180 D25 -0.26588 0.00001 0.00108 0.00189 0.00297 -0.26291 D26 0.03337 -0.00005 -0.00041 -0.00153 -0.00194 0.03143 D27 -3.10842 0.00001 -0.00008 -0.00046 -0.00054 -3.10896 D28 3.14054 -0.00005 0.00025 -0.00220 -0.00195 3.13858 D29 -0.00126 0.00000 0.00057 -0.00112 -0.00055 -0.00181 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.014536 0.001800 NO RMS Displacement 0.004065 0.001200 NO Predicted change in Energy=-1.913774D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353569 -0.297879 -1.721189 2 6 0 1.326150 -0.700599 -0.634171 3 1 0 0.597795 0.633195 -2.204570 4 6 0 1.027555 -2.027958 0.093358 5 1 0 2.325275 -0.750227 -1.062012 6 1 0 1.353304 0.098921 0.102417 7 6 0 1.247566 -3.248637 -0.771629 8 1 0 1.701731 -2.090656 0.944613 9 1 0 0.017266 -2.020723 0.486409 10 1 0 2.137264 -3.229121 -1.377819 11 6 0 -0.726483 -0.946878 -2.100805 12 1 0 -1.359234 -0.561509 -2.877875 13 1 0 -1.016469 -1.885146 -1.674123 14 6 0 0.465089 -4.306980 -0.797837 15 1 0 -0.430136 -4.366413 -0.205609 16 1 0 0.686746 -5.159126 -1.411462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513177 0.000000 3 H 1.077126 2.185328 0.000000 4 C 2.596153 1.542835 3.542160 0.000000 5 H 2.127617 1.088008 2.490678 2.156746 0.000000 6 H 2.117182 1.087443 2.485645 2.151699 1.738296 7 C 3.226123 2.552953 4.188573 1.512171 2.736391 8 H 3.483976 2.136791 4.307596 1.087694 2.492408 9 H 2.820422 2.170623 3.823828 1.084078 3.055924 10 H 3.448427 2.757597 4.239217 2.199684 2.505993 11 C 1.315987 2.534752 2.064246 3.009939 3.229704 12 H 2.083535 3.502119 2.389691 4.083560 4.112004 13 H 2.097292 2.823564 3.037970 2.705997 3.581895 14 C 4.115569 3.711361 5.138272 2.510884 4.022509 15 H 4.411819 4.087346 5.481657 2.771753 4.626285 16 H 4.882485 4.570720 5.847043 3.490680 4.716491 6 7 8 9 10 6 H 0.000000 7 C 3.461399 0.000000 8 H 2.371696 2.119592 0.000000 9 H 2.534825 2.145709 1.747073 0.000000 10 H 3.725796 1.076760 2.622877 3.070824 0.000000 11 C 3.205214 3.310842 4.059436 2.898272 3.732612 12 H 4.083647 4.295618 5.130225 3.916946 4.646700 13 H 3.564890 2.792751 3.780029 2.398934 3.440944 14 C 4.583814 1.316453 3.078556 2.660226 2.072277 15 H 4.818168 2.093916 3.323693 2.486225 3.042869 16 H 5.512095 2.091381 3.999599 3.728228 2.414551 11 12 13 14 15 11 C 0.000000 12 H 1.073648 0.000000 13 H 1.070745 1.821681 0.000000 14 C 3.795768 4.656529 2.971224 0.000000 15 H 3.920817 4.741468 2.942279 1.075032 0.000000 16 H 4.496159 5.241611 3.699849 1.073229 1.824802 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787773 0.166319 -0.208737 2 6 0 0.957923 -1.093731 -0.093284 3 1 0 2.766231 0.009317 -0.630840 4 6 0 -0.455151 -0.929765 0.503938 5 1 0 0.873559 -1.546445 -1.079030 6 1 0 1.511305 -1.803078 0.517558 7 6 0 -1.411420 -0.197505 -0.410397 8 1 0 -0.851622 -1.927380 0.679020 9 1 0 -0.399794 -0.434953 1.466914 10 1 0 -1.364459 -0.481048 -1.448092 11 6 0 1.442231 1.381390 0.160077 12 1 0 2.118353 2.207599 0.046237 13 1 0 0.479517 1.608830 0.569892 14 6 0 -2.288205 0.703937 -0.020915 15 1 0 -2.368390 1.011919 1.005931 16 1 0 -2.963603 1.171373 -0.711683 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7051489 2.3969949 1.8680844 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9193420287 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689159743 A.U. after 9 cycles Convg = 0.4608D-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 -0.000141346 -0.000111946 -0.000013245 2 6 -0.000070734 0.000075691 -0.000114360 3 1 0.000007125 -0.000000704 -0.000030935 4 6 0.000069930 -0.000190163 0.000054431 5 1 0.000001113 -0.000031410 0.000002365 6 1 0.000009290 0.000033233 0.000036497 7 6 -0.000200603 -0.000042600 0.000117874 8 1 0.000020038 0.000024499 0.000048564 9 1 0.000030255 0.000027290 -0.000010231 10 1 0.000004552 0.000000045 -0.000046020 11 6 0.000153586 0.000133923 0.000042859 12 1 -0.000010119 -0.000007969 0.000002536 13 1 -0.000009344 -0.000005541 -0.000027823 14 6 0.000165823 0.000092488 -0.000041889 15 1 -0.000027824 0.000007008 -0.000028375 16 1 -0.000001743 -0.000003843 0.000007751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200603 RMS 0.000072484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000174529 RMS 0.000048417 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.35D-06 DEPred=-1.91D-06 R= 1.23D+00 SS= 1.41D+00 RLast= 1.67D-02 DXNew= 1.4270D+00 5.0151D-02 Trust test= 1.23D+00 RLast= 1.67D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00206 0.00241 0.00653 0.01639 0.02036 Eigenvalues --- 0.02715 0.02898 0.03045 0.03600 0.04439 Eigenvalues --- 0.05011 0.05242 0.05352 0.09427 0.09953 Eigenvalues --- 0.13232 0.13798 0.14620 0.15734 0.16010 Eigenvalues --- 0.16041 0.16062 0.16326 0.20049 0.21545 Eigenvalues --- 0.22393 0.25310 0.27817 0.28829 0.35361 Eigenvalues --- 0.36844 0.37166 0.37217 0.37230 0.37231 Eigenvalues --- 0.37234 0.37301 0.37337 0.37501 0.41101 Eigenvalues --- 0.54094 0.60964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.07964188D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21244 -0.18840 -0.03728 -0.00434 0.01759 Iteration 1 RMS(Cart)= 0.00242484 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85949 0.00002 -0.00001 -0.00008 -0.00009 2.85940 R2 2.03547 0.00001 -0.00001 0.00007 0.00006 2.03554 R3 2.48685 -0.00017 -0.00020 -0.00010 -0.00029 2.48656 R4 2.91553 0.00011 0.00008 0.00031 0.00039 2.91592 R5 2.05604 0.00000 0.00001 0.00001 0.00002 2.05606 R6 2.05497 0.00005 0.00005 0.00012 0.00017 2.05514 R7 2.85759 -0.00006 0.00008 -0.00038 -0.00030 2.85729 R8 2.05544 0.00005 0.00001 0.00010 0.00012 2.05556 R9 2.04861 -0.00003 -0.00002 -0.00004 -0.00006 2.04855 R10 2.03478 0.00003 0.00001 0.00010 0.00012 2.03490 R11 2.48773 -0.00016 -0.00016 -0.00010 -0.00027 2.48747 R12 2.02890 0.00000 -0.00002 0.00002 0.00001 2.02891 R13 2.02341 0.00000 -0.00002 0.00004 0.00002 2.02344 R14 2.03152 0.00001 -0.00003 0.00006 0.00003 2.03155 R15 2.02811 0.00000 0.00001 -0.00001 0.00000 2.02811 A1 1.98964 -0.00003 -0.00007 -0.00026 -0.00033 1.98931 A2 2.21865 0.00009 0.00013 0.00036 0.00050 2.21915 A3 2.07479 -0.00006 -0.00007 -0.00010 -0.00017 2.07462 A4 2.03010 0.00012 0.00019 0.00034 0.00054 2.03064 A5 1.89641 -0.00003 -0.00014 -0.00002 -0.00016 1.89625 A6 1.88280 -0.00003 -0.00011 0.00015 0.00004 1.88284 A7 1.90066 -0.00006 0.00003 -0.00047 -0.00044 1.90022 A8 1.89438 -0.00003 -0.00006 0.00009 0.00002 1.89440 A9 1.85143 0.00002 0.00008 -0.00012 -0.00004 1.85140 A10 1.97861 -0.00009 -0.00025 -0.00033 -0.00058 1.97802 A11 1.87411 0.00002 -0.00013 0.00002 -0.00011 1.87400 A12 1.92366 0.00000 0.00015 -0.00022 -0.00006 1.92360 A13 1.88700 0.00005 0.00021 0.00028 0.00049 1.88749 A14 1.92663 0.00005 0.00005 0.00022 0.00027 1.92690 A15 1.86948 -0.00001 -0.00003 0.00005 0.00002 1.86950 A16 2.01265 -0.00005 -0.00016 -0.00020 -0.00035 2.01230 A17 2.18203 0.00013 0.00037 0.00041 0.00079 2.18281 A18 2.08804 -0.00008 -0.00021 -0.00020 -0.00041 2.08763 A19 2.11233 0.00000 0.00000 0.00008 0.00007 2.11241 A20 2.14060 0.00002 0.00001 0.00017 0.00018 2.14078 A21 2.03011 -0.00002 -0.00001 -0.00024 -0.00025 2.02986 A22 2.12757 0.00001 -0.00004 0.00017 0.00013 2.12769 A23 2.12580 0.00000 0.00001 0.00000 0.00001 2.12582 A24 2.02982 -0.00001 0.00003 -0.00017 -0.00014 2.02968 D1 -3.14064 0.00002 0.00130 0.00092 0.00222 -3.13842 D2 -0.98940 0.00000 0.00136 0.00053 0.00189 -0.98751 D3 1.01049 0.00000 0.00133 0.00046 0.00179 1.01228 D4 0.01655 0.00001 0.00137 0.00098 0.00234 0.01889 D5 2.16778 -0.00001 0.00143 0.00058 0.00202 2.16980 D6 -2.11551 -0.00001 0.00140 0.00051 0.00191 -2.11359 D7 3.12462 0.00000 0.00001 -0.00040 -0.00040 3.12422 D8 -0.03586 -0.00001 -0.00012 -0.00003 -0.00016 -0.03602 D9 -0.00071 -0.00001 0.00008 -0.00035 -0.00027 -0.00097 D10 3.12200 -0.00002 -0.00005 0.00002 -0.00002 3.12198 D11 1.22566 -0.00002 0.00051 -0.00040 0.00011 1.22578 D12 -2.97446 0.00000 0.00054 -0.00023 0.00031 -2.97415 D13 -0.94378 -0.00001 0.00051 -0.00027 0.00024 -0.94354 D14 -0.92336 -0.00001 0.00053 -0.00024 0.00029 -0.92307 D15 1.15970 0.00000 0.00056 -0.00008 0.00049 1.16019 D16 -3.09280 -0.00001 0.00053 -0.00012 0.00042 -3.09238 D17 -2.93157 0.00001 0.00045 0.00011 0.00056 -2.93101 D18 -0.84850 0.00002 0.00048 0.00027 0.00075 -0.84775 D19 1.18218 0.00002 0.00045 0.00023 0.00068 1.18286 D20 0.74397 0.00001 0.00055 0.00222 0.00277 0.74674 D21 -2.43074 0.00002 0.00130 0.00247 0.00376 -2.42697 D22 -1.33169 0.00001 0.00072 0.00221 0.00293 -1.32876 D23 1.77678 0.00003 0.00147 0.00245 0.00392 1.78071 D24 2.91180 -0.00002 0.00060 0.00186 0.00247 2.91426 D25 -0.26291 -0.00001 0.00135 0.00210 0.00346 -0.25945 D26 0.03143 0.00003 -0.00113 0.00166 0.00052 0.03195 D27 -3.10896 0.00000 -0.00043 -0.00024 -0.00068 -3.10964 D28 3.13858 0.00004 -0.00036 0.00191 0.00155 3.14014 D29 -0.00181 0.00001 0.00034 0.00001 0.00036 -0.00145 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.009217 0.001800 NO RMS Displacement 0.002426 0.001200 NO Predicted change in Energy=-4.499946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353426 -0.299125 -1.721797 2 6 0 1.325952 -0.701078 -0.634509 3 1 0 0.599114 0.630630 -2.207046 4 6 0 1.028032 -2.028051 0.094432 5 1 0 2.324995 -0.751208 -1.062509 6 1 0 1.353393 0.099159 0.101423 7 6 0 1.248727 -3.248810 -0.769985 8 1 0 1.702290 -2.089422 0.945796 9 1 0 0.017764 -2.020898 0.487456 10 1 0 2.139878 -3.229789 -1.374164 11 6 0 -0.727896 -0.946640 -2.099793 12 1 0 -1.360390 -0.561372 -2.877127 13 1 0 -1.019663 -1.883614 -1.671457 14 6 0 0.465440 -4.306296 -0.799350 15 1 0 -0.432057 -4.365164 -0.210486 16 1 0 0.687982 -5.158058 -1.413187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513132 0.000000 3 H 1.077160 2.185089 0.000000 4 C 2.596722 1.543039 3.542507 0.000000 5 H 2.127468 1.088019 2.489599 2.156607 0.000000 6 H 2.117237 1.087532 2.486046 2.151960 1.738353 7 C 3.226167 2.552500 4.187744 1.512010 2.735313 8 H 3.484343 2.136935 4.307678 1.087755 2.492361 9 H 2.820987 2.170733 3.824776 1.084048 3.055784 10 H 3.449790 2.757525 4.239160 2.199352 2.504947 11 C 1.315832 2.534886 2.064035 3.011205 3.230216 12 H 2.083441 3.502183 2.389464 4.084834 4.112291 13 H 2.097264 2.824104 3.037881 2.707818 3.583280 14 C 4.113500 3.710155 5.135438 2.511126 4.020678 15 H 4.408369 4.086063 5.477912 2.772531 4.624711 16 H 4.880204 4.569246 5.843545 3.490772 4.714139 6 7 8 9 10 6 H 0.000000 7 C 3.461098 0.000000 8 H 2.371619 2.119860 0.000000 9 H 2.535264 2.145739 1.747112 0.000000 10 H 3.725293 1.076821 2.621857 3.070897 0.000000 11 C 3.204810 3.312917 4.060464 2.898947 3.736768 12 H 4.083219 4.297658 5.131246 3.917900 4.650938 13 H 3.564531 2.796785 3.781719 2.399168 3.447212 14 C 4.583436 1.316312 3.080562 2.660700 2.071961 15 H 4.818225 2.093877 3.327376 2.486975 3.042708 16 H 5.511364 2.091260 4.001268 3.728727 2.414072 11 12 13 14 15 11 C 0.000000 12 H 1.073652 0.000000 13 H 1.070757 1.821554 0.000000 14 C 3.795062 4.655671 2.972456 0.000000 15 H 3.917054 4.737257 2.939014 1.075048 0.000000 16 H 4.495796 5.241037 3.701991 1.073228 1.824735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.786975 0.165876 -0.209994 2 6 0 0.956945 -1.093886 -0.093298 3 1 0 2.764211 0.008443 -0.634845 4 6 0 -0.455933 -0.930100 0.504964 5 1 0 0.871504 -1.546735 -1.078900 6 1 0 1.510855 -1.803327 0.517114 7 6 0 -1.412341 -0.198464 -0.409458 8 1 0 -0.851825 -1.927870 0.680855 9 1 0 -0.399971 -0.434812 1.467625 10 1 0 -1.367182 -0.484719 -1.446551 11 6 0 1.443574 1.380871 0.160517 12 1 0 2.120171 2.206552 0.045648 13 1 0 0.482212 1.609097 0.573090 14 6 0 -2.286558 0.706067 -0.021841 15 1 0 -2.364364 1.018190 1.003953 16 1 0 -2.961580 1.172995 -0.713320 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7005532 2.3978136 1.8683378 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9162261880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689160157 A.U. after 9 cycles Convg = 0.2802D-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 0.000006666 0.000023342 0.000019111 2 6 0.000014709 0.000038930 -0.000023394 3 1 -0.000003374 -0.000007737 -0.000015413 4 6 0.000004118 -0.000056755 0.000022653 5 1 -0.000002973 -0.000005671 0.000005290 6 1 -0.000002904 -0.000006804 -0.000007263 7 6 -0.000014436 0.000041513 0.000002205 8 1 -0.000004451 -0.000003310 -0.000004908 9 1 0.000004459 0.000005094 -0.000000512 10 1 0.000013015 -0.000010499 0.000013734 11 6 -0.000017122 0.000004716 0.000019238 12 1 0.000005655 -0.000006321 -0.000007527 13 1 0.000007726 -0.000010711 -0.000010309 14 6 -0.000036020 0.000008932 -0.000046378 15 1 0.000015130 -0.000011475 0.000021975 16 1 0.000009804 -0.000003245 0.000011499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056755 RMS 0.000018075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036771 RMS 0.000011039 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -4.15D-07 DEPred=-4.50D-07 R= 9.22D-01 Trust test= 9.22D-01 RLast= 9.87D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 1 0 1 0 0 Eigenvalues --- 0.00201 0.00231 0.00645 0.01674 0.02098 Eigenvalues --- 0.02721 0.03006 0.03304 0.03642 0.04498 Eigenvalues --- 0.04894 0.05206 0.05352 0.09374 0.09943 Eigenvalues --- 0.13271 0.13803 0.14737 0.15816 0.16011 Eigenvalues --- 0.16044 0.16071 0.16274 0.18877 0.21541 Eigenvalues --- 0.22325 0.25410 0.27437 0.28810 0.35212 Eigenvalues --- 0.36907 0.37153 0.37213 0.37230 0.37231 Eigenvalues --- 0.37236 0.37318 0.37359 0.37499 0.40401 Eigenvalues --- 0.54108 0.61259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.56000287D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87499 0.20109 -0.11481 0.02239 0.01635 Iteration 1 RMS(Cart)= 0.00027962 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85940 0.00000 0.00000 0.00002 0.00002 2.85943 R2 2.03554 0.00000 -0.00001 0.00001 0.00000 2.03554 R3 2.48656 0.00001 -0.00001 0.00003 0.00002 2.48658 R4 2.91592 0.00004 0.00001 0.00016 0.00018 2.91610 R5 2.05606 0.00000 0.00001 -0.00003 -0.00002 2.05604 R6 2.05514 -0.00001 -0.00002 -0.00001 -0.00002 2.05512 R7 2.85729 -0.00002 0.00004 -0.00013 -0.00008 2.85720 R8 2.05556 -0.00001 -0.00001 0.00000 -0.00001 2.05554 R9 2.04855 0.00000 0.00000 -0.00003 -0.00003 2.04853 R10 2.03490 0.00000 -0.00001 0.00002 0.00001 2.03491 R11 2.48747 0.00001 -0.00001 0.00004 0.00003 2.48750 R12 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R13 2.02344 0.00000 -0.00002 0.00001 0.00000 2.02343 R14 2.03155 0.00000 -0.00001 0.00001 0.00000 2.03155 R15 2.02811 0.00000 0.00000 -0.00001 -0.00001 2.02810 A1 1.98931 0.00002 0.00000 0.00010 0.00010 1.98941 A2 2.21915 -0.00002 0.00001 -0.00005 -0.00004 2.21912 A3 2.07462 0.00000 -0.00001 -0.00005 -0.00006 2.07456 A4 2.03064 -0.00003 0.00000 -0.00002 -0.00002 2.03062 A5 1.89625 0.00001 0.00001 0.00002 0.00003 1.89627 A6 1.88284 0.00001 -0.00008 0.00011 0.00003 1.88287 A7 1.90022 0.00000 0.00008 -0.00018 -0.00010 1.90012 A8 1.89440 0.00001 -0.00005 0.00007 0.00002 1.89442 A9 1.85140 0.00000 0.00004 0.00000 0.00004 1.85144 A10 1.97802 -0.00002 -0.00001 -0.00009 -0.00010 1.97793 A11 1.87400 0.00001 -0.00008 0.00014 0.00006 1.87406 A12 1.92360 0.00000 0.00006 -0.00015 -0.00008 1.92352 A13 1.88749 0.00001 0.00002 0.00002 0.00004 1.88753 A14 1.92690 0.00001 0.00000 0.00006 0.00006 1.92696 A15 1.86950 0.00000 0.00000 0.00003 0.00004 1.86954 A16 2.01230 0.00000 0.00000 -0.00006 -0.00007 2.01223 A17 2.18281 0.00001 0.00003 0.00009 0.00012 2.18293 A18 2.08763 -0.00001 -0.00003 -0.00003 -0.00006 2.08757 A19 2.11241 0.00000 -0.00002 0.00001 -0.00001 2.11240 A20 2.14078 0.00000 0.00000 0.00001 0.00001 2.14079 A21 2.02986 0.00000 0.00002 -0.00002 -0.00001 2.02985 A22 2.12769 0.00000 -0.00003 0.00004 0.00001 2.12770 A23 2.12582 0.00000 0.00001 -0.00004 -0.00003 2.12579 A24 2.02968 0.00000 0.00002 0.00000 0.00002 2.02969 D1 -3.13842 0.00000 -0.00040 0.00051 0.00011 -3.13831 D2 -0.98751 0.00000 -0.00028 0.00027 -0.00001 -0.98752 D3 1.01228 0.00001 -0.00027 0.00034 0.00007 1.01235 D4 0.01889 -0.00001 -0.00063 0.00039 -0.00024 0.01865 D5 2.16980 -0.00001 -0.00052 0.00015 -0.00037 2.16943 D6 -2.11359 0.00000 -0.00051 0.00022 -0.00029 -2.11388 D7 3.12422 0.00001 0.00032 0.00006 0.00038 3.12460 D8 -0.03602 -0.00001 0.00011 -0.00021 -0.00011 -0.03612 D9 -0.00097 0.00000 0.00007 -0.00006 0.00001 -0.00097 D10 3.12198 -0.00002 -0.00014 -0.00034 -0.00048 3.12150 D11 1.22578 -0.00001 -0.00007 -0.00003 -0.00010 1.22568 D12 -2.97415 0.00000 -0.00010 0.00003 -0.00007 -2.97422 D13 -0.94354 0.00000 -0.00011 0.00007 -0.00004 -0.94357 D14 -0.92307 0.00000 -0.00015 0.00010 -0.00004 -0.92311 D15 1.16019 0.00000 -0.00018 0.00017 -0.00001 1.16018 D16 -3.09238 0.00000 -0.00019 0.00021 0.00002 -3.09236 D17 -2.93101 -0.00001 -0.00021 0.00016 -0.00005 -2.93106 D18 -0.84775 0.00000 -0.00024 0.00022 -0.00002 -0.84777 D19 1.18286 0.00000 -0.00025 0.00026 0.00001 1.18287 D20 0.74674 0.00001 -0.00024 0.00106 0.00083 0.74757 D21 -2.42697 0.00000 -0.00026 0.00073 0.00047 -2.42650 D22 -1.32876 0.00001 -0.00014 0.00093 0.00079 -1.32797 D23 1.78071 0.00000 -0.00016 0.00060 0.00043 1.78114 D24 2.91426 0.00000 -0.00016 0.00085 0.00069 2.91496 D25 -0.25945 -0.00001 -0.00018 0.00052 0.00034 -0.25911 D26 0.03195 -0.00002 -0.00034 -0.00024 -0.00058 0.03137 D27 -3.10964 0.00002 -0.00007 0.00059 0.00052 -3.10912 D28 3.14014 -0.00003 -0.00036 -0.00059 -0.00095 3.13919 D29 -0.00145 0.00001 -0.00009 0.00024 0.00015 -0.00130 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-5.591822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5131 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0772 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3158 -DE/DX = 0.0 ! ! R4 R(2,4) 1.543 -DE/DX = 0.0 ! ! R5 R(2,5) 1.088 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0875 -DE/DX = 0.0 ! ! R7 R(4,7) 1.512 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,9) 1.084 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(7,14) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0737 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R14 R(14,15) 1.075 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.9789 -DE/DX = 0.0 ! ! A2 A(2,1,11) 127.148 -DE/DX = 0.0 ! ! A3 A(3,1,11) 118.8672 -DE/DX = 0.0 ! ! A4 A(1,2,4) 116.3472 -DE/DX = 0.0 ! ! A5 A(1,2,5) 108.6469 -DE/DX = 0.0 ! ! A6 A(1,2,6) 107.8787 -DE/DX = 0.0 ! ! A7 A(4,2,5) 108.8744 -DE/DX = 0.0 ! ! A8 A(4,2,6) 108.5413 -DE/DX = 0.0 ! ! A9 A(5,2,6) 106.0771 -DE/DX = 0.0 ! ! A10 A(2,4,7) 113.3324 -DE/DX = 0.0 ! ! A11 A(2,4,8) 107.3725 -DE/DX = 0.0 ! ! A12 A(2,4,9) 110.2142 -DE/DX = 0.0 ! ! A13 A(7,4,8) 108.1455 -DE/DX = 0.0 ! ! A14 A(7,4,9) 110.4033 -DE/DX = 0.0 ! ! A15 A(8,4,9) 107.1146 -DE/DX = 0.0 ! ! A16 A(4,7,10) 115.2963 -DE/DX = 0.0 ! ! A17 A(4,7,14) 125.0659 -DE/DX = 0.0 ! ! A18 A(10,7,14) 119.6126 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.032 -DE/DX = 0.0 ! ! A20 A(1,11,13) 122.6577 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3023 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.9079 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8002 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2919 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.8181 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -56.5802 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) 57.9995 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) 1.0824 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 124.3203 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) -121.1 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 179.0046 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -2.0636 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) -0.0558 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) 178.876 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) 70.2318 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) -170.4063 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) -54.0607 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) -52.8879 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) 66.4739 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) -177.1804 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) -167.9345 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) -48.5726 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) 67.773 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) 42.7853 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) -139.0553 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) -76.1326 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) 102.0269 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) 166.9749 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) -14.8656 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) 1.8307 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) -178.1691 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) 179.9167 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) -0.0832 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353426 -0.299125 -1.721797 2 6 0 1.325952 -0.701078 -0.634509 3 1 0 0.599114 0.630630 -2.207046 4 6 0 1.028032 -2.028051 0.094432 5 1 0 2.324995 -0.751208 -1.062509 6 1 0 1.353393 0.099159 0.101423 7 6 0 1.248727 -3.248810 -0.769985 8 1 0 1.702290 -2.089422 0.945796 9 1 0 0.017764 -2.020898 0.487456 10 1 0 2.139878 -3.229789 -1.374164 11 6 0 -0.727896 -0.946640 -2.099793 12 1 0 -1.360390 -0.561372 -2.877127 13 1 0 -1.019663 -1.883614 -1.671457 14 6 0 0.465440 -4.306296 -0.799350 15 1 0 -0.432057 -4.365164 -0.210486 16 1 0 0.687982 -5.158058 -1.413187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513132 0.000000 3 H 1.077160 2.185089 0.000000 4 C 2.596722 1.543039 3.542507 0.000000 5 H 2.127468 1.088019 2.489599 2.156607 0.000000 6 H 2.117237 1.087532 2.486046 2.151960 1.738353 7 C 3.226167 2.552500 4.187744 1.512010 2.735313 8 H 3.484343 2.136935 4.307678 1.087755 2.492361 9 H 2.820987 2.170733 3.824776 1.084048 3.055784 10 H 3.449790 2.757525 4.239160 2.199352 2.504947 11 C 1.315832 2.534886 2.064035 3.011205 3.230216 12 H 2.083441 3.502183 2.389464 4.084834 4.112291 13 H 2.097264 2.824104 3.037881 2.707818 3.583280 14 C 4.113500 3.710155 5.135438 2.511126 4.020678 15 H 4.408369 4.086063 5.477912 2.772531 4.624711 16 H 4.880204 4.569246 5.843545 3.490772 4.714139 6 7 8 9 10 6 H 0.000000 7 C 3.461098 0.000000 8 H 2.371619 2.119860 0.000000 9 H 2.535264 2.145739 1.747112 0.000000 10 H 3.725293 1.076821 2.621857 3.070897 0.000000 11 C 3.204810 3.312917 4.060464 2.898947 3.736768 12 H 4.083219 4.297658 5.131246 3.917900 4.650938 13 H 3.564531 2.796785 3.781719 2.399168 3.447212 14 C 4.583436 1.316312 3.080562 2.660700 2.071961 15 H 4.818225 2.093877 3.327376 2.486975 3.042708 16 H 5.511364 2.091260 4.001268 3.728727 2.414072 11 12 13 14 15 11 C 0.000000 12 H 1.073652 0.000000 13 H 1.070757 1.821554 0.000000 14 C 3.795062 4.655671 2.972456 0.000000 15 H 3.917054 4.737257 2.939014 1.075048 0.000000 16 H 4.495796 5.241037 3.701991 1.073228 1.824735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.786975 0.165876 -0.209994 2 6 0 0.956945 -1.093886 -0.093298 3 1 0 2.764211 0.008443 -0.634845 4 6 0 -0.455933 -0.930100 0.504964 5 1 0 0.871504 -1.546735 -1.078900 6 1 0 1.510855 -1.803327 0.517114 7 6 0 -1.412341 -0.198464 -0.409458 8 1 0 -0.851825 -1.927870 0.680855 9 1 0 -0.399971 -0.434812 1.467625 10 1 0 -1.367182 -0.484719 -1.446551 11 6 0 1.443574 1.380871 0.160517 12 1 0 2.120171 2.206552 0.045648 13 1 0 0.482212 1.609097 0.573090 14 6 0 -2.286558 0.706067 -0.021841 15 1 0 -2.364364 1.018190 1.003953 16 1 0 -2.961580 1.172995 -0.713320 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7005532 2.3978136 1.8683378 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17270 -11.17042 -11.16954 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15114 -1.09934 -1.04625 -0.97695 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73577 -0.65623 -0.63295 -0.61760 Alpha occ. eigenvalues -- -0.57450 -0.55082 -0.54385 -0.48579 -0.47725 Alpha occ. eigenvalues -- -0.46968 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18785 0.19985 0.27425 0.29061 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34766 0.35550 0.36304 0.37386 Alpha virt. eigenvalues -- 0.39141 0.39762 0.42517 0.50952 0.52381 Alpha virt. eigenvalues -- 0.59566 0.61773 0.87419 0.88866 0.92698 Alpha virt. eigenvalues -- 0.96033 0.97486 1.02558 1.02891 1.05967 Alpha virt. eigenvalues -- 1.08896 1.09458 1.11624 1.12305 1.14121 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29959 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37804 1.39578 1.41213 1.43923 Alpha virt. eigenvalues -- 1.45564 1.48265 1.57857 1.63413 1.67183 Alpha virt. eigenvalues -- 1.73031 1.77550 2.02162 2.05143 2.26904 Alpha virt. eigenvalues -- 2.57192 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.253985 0.263883 0.404299 -0.071131 -0.049256 -0.050229 2 C 0.263883 5.439401 -0.042560 0.254108 0.382870 0.388658 3 H 0.404299 -0.042560 0.466383 0.002198 -0.000603 -0.000552 4 C -0.071131 0.254108 0.002198 5.445806 -0.043158 -0.040391 5 H -0.049256 0.382870 -0.000603 -0.043158 0.519213 -0.029128 6 H -0.050229 0.388658 -0.000552 -0.040391 -0.029128 0.507676 7 C 0.004359 -0.084682 -0.000058 0.264630 -0.002436 0.003671 8 H 0.003431 -0.046797 -0.000030 0.388918 -0.000900 -0.002450 9 H -0.001171 -0.039262 0.000004 0.390944 0.003138 -0.001614 10 H 0.000289 -0.000977 -0.000009 -0.040456 0.002456 -0.000016 11 C 0.547570 -0.069257 -0.045000 -0.002008 0.001097 0.000783 12 H -0.052782 0.002569 -0.002799 -0.000003 -0.000053 -0.000055 13 H -0.048631 -0.003629 0.002184 -0.001655 0.000062 0.000054 14 C 0.000093 0.001827 0.000000 -0.079105 0.000102 -0.000045 15 H -0.000004 0.000025 0.000000 -0.001589 0.000003 0.000000 16 H 0.000000 -0.000067 0.000000 0.002574 0.000000 0.000000 7 8 9 10 11 12 1 C 0.004359 0.003431 -0.001171 0.000289 0.547570 -0.052782 2 C -0.084682 -0.046797 -0.039262 -0.000977 -0.069257 0.002569 3 H -0.000058 -0.000030 0.000004 -0.000009 -0.045000 -0.002799 4 C 0.264630 0.388918 0.390944 -0.040456 -0.002008 -0.000003 5 H -0.002436 -0.000900 0.003138 0.002456 0.001097 -0.000053 6 H 0.003671 -0.002450 -0.001614 -0.000016 0.000783 -0.000055 7 C 5.271365 -0.050412 -0.049047 0.398270 -0.003283 0.000030 8 H -0.050412 0.501126 -0.023222 0.000519 -0.000061 0.000000 9 H -0.049047 -0.023222 0.491487 0.002112 0.001617 -0.000025 10 H 0.398270 0.000519 0.002112 0.456223 -0.000007 0.000000 11 C -0.003283 -0.000061 0.001617 -0.000007 5.207907 0.396976 12 H 0.000030 0.000000 -0.000025 0.000000 0.396976 0.469736 13 H 0.001551 0.000124 0.000411 0.000087 0.394878 -0.021077 14 C 0.546562 -0.000596 0.001948 -0.039809 -0.001597 0.000015 15 H -0.055825 0.000127 0.002021 0.002297 -0.000025 0.000000 16 H -0.050903 -0.000070 0.000043 -0.002192 0.000009 0.000000 13 14 15 16 1 C -0.048631 0.000093 -0.000004 0.000000 2 C -0.003629 0.001827 0.000025 -0.000067 3 H 0.002184 0.000000 0.000000 0.000000 4 C -0.001655 -0.079105 -0.001589 0.002574 5 H 0.000062 0.000102 0.000003 0.000000 6 H 0.000054 -0.000045 0.000000 0.000000 7 C 0.001551 0.546562 -0.055825 -0.050903 8 H 0.000124 -0.000596 0.000127 -0.000070 9 H 0.000411 0.001948 0.002021 0.000043 10 H 0.000087 -0.039809 0.002297 -0.002192 11 C 0.394878 -0.001597 -0.000025 0.000009 12 H -0.021077 0.000015 0.000000 0.000000 13 H 0.450814 0.002505 0.000275 0.000011 14 C 0.002505 5.197722 0.400343 0.396760 15 H 0.000275 0.400343 0.472056 -0.021720 16 H 0.000011 0.396760 -0.021720 0.465353 Mulliken atomic charges: 1 1 C -0.204705 2 C -0.446111 3 H 0.216543 4 C -0.469682 5 H 0.216589 6 H 0.223638 7 C -0.193790 8 H 0.230291 9 H 0.220616 10 H 0.221213 11 C -0.429600 12 H 0.207468 13 H 0.222037 14 C -0.426724 15 H 0.202014 16 H 0.210201 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011838 2 C -0.005884 4 C -0.018775 7 C 0.027423 11 C -0.000095 14 C -0.014508 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.3496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1289 Y= -0.5193 Z= -0.0287 Tot= 0.5359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1004 YY= -37.8973 ZZ= -38.9851 XY= -1.4906 XZ= -0.7027 YZ= 0.9625 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4395 YY= 0.7637 ZZ= -0.3242 XY= -1.4906 XZ= -0.7027 YZ= 0.9625 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3017 YYY= 0.1515 ZZZ= -0.6329 XYY= 1.6984 XXY= 5.1685 XXZ= -4.5764 XZZ= -4.2993 YZZ= -1.6695 YYZ= 1.5595 XYZ= -0.5730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.6116 YYYY= -260.8818 ZZZZ= -88.6548 XXXY= -16.2505 XXXZ= -5.1160 YYYX= 5.9737 YYYZ= 0.4099 ZZZX= -0.1238 ZZZY= 3.3091 XXYY= -137.9861 XXZZ= -116.5761 YYZZ= -60.3586 XXYZ= -2.5634 YYXZ= 0.1690 ZZXY= -5.1107 N-N= 2.209162261880D+02 E-N=-9.800614907338D+02 KE= 2.312719219066D+02 1|1|UNPC-JAKE-PC|FOpt|RHF|3-21G|C6H10|JAKE|05-Feb-2014|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,1|C,0.3534261394,-0.29912 49677,-1.7217966957|C,1.3259517751,-0.7010781163,-0.6345087493|H,0.599 1144535,0.6306304893,-2.2070456272|C,1.0280318427,-2.0280511654,0.0944 316301|H,2.324994784,-0.7512080449,-1.0625091998|H,1.3533927011,0.0991 585771,0.1014225451|C,1.2487271307,-3.2488102912,-0.7699850422|H,1.702 2904976,-2.0894215956,0.9457957061|H,0.0177641915,-2.0208981814,0.4874 555892|H,2.1398778725,-3.2297887931,-1.3741640308|C,-0.7278958483,-0.9 466395597,-2.0997931431|H,-1.3603900027,-0.5613721763,-2.8771271906|H, -1.0196634561,-1.8836139389,-1.6714568589|C,0.4654404291,-4.3062963711 ,-0.7993495164|H,-0.4320573684,-4.3651637637,-0.2104863894|H,0.6879820 282,-5.1580577313,-1.413187157||Version=IA32W-G09RevB.01|State=1-A|HF= -231.6891602|RMSD=2.802e-009|RMSF=1.807e-005|Dipole=0.14905,0.1075529, 0.1032641|Quadrupole=0.5254589,0.2284345,-0.7538934,1.3303242,-0.09820 28,0.1704155|PG=C01 [X(C6H10)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 22:21:31 2014.