Entering Link 1 = C:\G09W\l1.exe PID= 3288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Dec-2009 ****************************************** %chk=C:\Documents and Settings\em207\My Documents\Computing labs\Module 3\Cope R earangement\Input\Transition state\Mark II\ts_chair_frozon_cordinate_part_2.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=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; 1/5=1,18=20/3(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; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- ts_chair_frozon_cordinate_part_2 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.07102 1.21095 -0.25329 C -1.4461 -0.00609 0.30854 H -1.3702 2.1291 0.21742 H -0.91745 1.27642 -1.31358 H -1.80628 -0.00192 1.32245 C -1.10052 -1.20651 -0.25289 H -0.89674 -1.27498 -1.30336 H -1.36919 -2.12991 0.22493 C 1.10172 -1.20566 0.25289 C 1.44608 -0.00487 -0.30865 H 1.37122 -2.1289 -0.22477 H 0.89759 -1.27398 1.30336 H 1.80629 -0.00046 -1.32254 C 1.06986 1.21178 0.2533 H 0.91696 1.27653 1.31379 H 1.36771 2.1305 -0.21714 The following ModRedundant input section has been read: B 6 9 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3919 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.0734 estimate D2E/DX2 ! ! R4 R(1,10) 2.7959 estimate D2E/DX2 ! ! R5 R(1,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,15) 2.5322 estimate D2E/DX2 ! ! R7 R(1,16) 2.6066 estimate D2E/DX2 ! ! R8 R(2,5) 1.076 estimate D2E/DX2 ! ! R9 R(2,6) 1.3695 estimate D2E/DX2 ! ! R10 R(2,9) 2.8166 estimate D2E/DX2 ! ! R11 R(2,12) 2.8443 estimate D2E/DX2 ! ! R12 R(2,14) 2.7958 estimate D2E/DX2 ! ! R13 R(3,14) 2.607 estimate D2E/DX2 ! ! R14 R(4,14) 2.5315 estimate D2E/DX2 ! ! R15 R(6,7) 1.0722 estimate D2E/DX2 ! ! R16 R(6,8) 1.0739 estimate D2E/DX2 ! ! R17 R(6,9) 2.2596 calc D2E/DXDY, step= 0.0026 ! ! R18 R(6,10) 2.8164 estimate D2E/DX2 ! ! R19 R(6,11) 2.6384 estimate D2E/DX2 ! ! R20 R(6,12) 2.5336 estimate D2E/DX2 ! ! R21 R(7,9) 2.5339 estimate D2E/DX2 ! ! R22 R(7,10) 2.8445 estimate D2E/DX2 ! ! R23 R(8,9) 2.6383 estimate D2E/DX2 ! ! R24 R(9,10) 1.3696 estimate D2E/DX2 ! ! R25 R(9,11) 1.0738 estimate D2E/DX2 ! ! R26 R(9,12) 1.0723 estimate D2E/DX2 ! ! R27 R(10,13) 1.076 estimate D2E/DX2 ! ! R28 R(10,14) 1.392 estimate D2E/DX2 ! ! R29 R(14,15) 1.0734 estimate D2E/DX2 ! ! R30 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.694 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.3794 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.8696 estimate D2E/DX2 ! ! A4 A(1,2,5) 117.8495 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.2027 estimate D2E/DX2 ! ! A6 A(5,2,6) 118.3038 estimate D2E/DX2 ! ! A7 A(2,6,7) 120.3673 estimate D2E/DX2 ! ! A8 A(2,6,8) 120.5419 estimate D2E/DX2 ! ! A9 A(7,6,8) 115.3763 estimate D2E/DX2 ! ! A10 A(10,9,11) 120.551 estimate D2E/DX2 ! ! A11 A(10,9,12) 120.3562 estimate D2E/DX2 ! ! A12 A(11,9,12) 115.3885 estimate D2E/DX2 ! ! A13 A(9,10,13) 118.301 estimate D2E/DX2 ! ! A14 A(9,10,14) 122.198 estimate D2E/DX2 ! ! A15 A(13,10,14) 117.8599 estimate D2E/DX2 ! ! A16 A(10,14,15) 119.3457 estimate D2E/DX2 ! ! A17 A(10,14,16) 119.72 estimate D2E/DX2 ! ! A18 A(15,14,16) 114.869 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -15.3051 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.5673 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -166.5438 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 28.3286 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -25.2688 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 177.4454 estimate D2E/DX2 ! ! D7 D(5,2,6,7) 169.668 estimate D2E/DX2 ! ! D8 D(5,2,6,8) 12.3823 estimate D2E/DX2 ! ! D9 D(11,9,10,13) 12.375 estimate D2E/DX2 ! ! D10 D(11,9,10,14) 177.4525 estimate D2E/DX2 ! ! D11 D(12,9,10,13) 169.6933 estimate D2E/DX2 ! ! D12 D(12,9,10,14) -25.2292 estimate D2E/DX2 ! ! D13 D(9,10,14,15) 28.3554 estimate D2E/DX2 ! ! D14 D(9,10,14,16) 179.5758 estimate D2E/DX2 ! ! D15 D(13,10,14,15) -166.5045 estimate D2E/DX2 ! ! D16 D(13,10,14,16) -15.2841 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071017 1.210955 -0.253286 2 6 0 -1.446103 -0.006085 0.308537 3 1 0 -1.370201 2.129096 0.217423 4 1 0 -0.917448 1.276417 -1.313579 5 1 0 -1.806278 -0.001919 1.322451 6 6 0 -1.100518 -1.206512 -0.252892 7 1 0 -0.896744 -1.274983 -1.303365 8 1 0 -1.369194 -2.129910 0.224927 9 6 0 1.101716 -1.205665 0.252888 10 6 0 1.446075 -0.004869 -0.308645 11 1 0 1.371218 -2.128899 -0.224770 12 1 0 0.897591 -1.273985 1.303355 13 1 0 1.806294 -0.000457 -1.322536 14 6 0 1.069863 1.211778 0.253304 15 1 0 0.916964 1.276532 1.313791 16 1 0 1.367707 2.130496 -0.217137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391948 0.000000 3 H 1.074273 2.138472 0.000000 4 H 1.073355 2.134373 1.809977 0.000000 5 H 2.120051 1.075995 2.439770 3.061505 0.000000 6 C 2.417647 1.369546 3.379380 2.706197 2.104958 7 H 2.704242 2.123706 3.758286 2.551504 3.056608 8 H 3.388064 2.126861 4.259013 3.764856 2.433917 9 C 3.288926 2.816642 4.151176 3.562523 3.324064 10 C 2.795898 2.957299 3.572390 2.870161 3.638446 11 H 4.137626 3.567640 5.083447 4.244958 4.124854 12 H 3.531780 2.844316 4.231204 4.080105 2.988214 13 H 3.299960 3.638478 4.122693 3.008198 4.477348 14 C 2.200000 2.795769 2.607043 2.531542 3.299746 15 H 2.532212 2.870492 2.675820 3.204394 3.008415 16 H 2.606576 3.571952 2.772181 2.674616 4.122100 6 7 8 9 10 6 C 0.000000 7 H 1.072243 0.000000 8 H 1.073854 1.813777 0.000000 9 C 2.259568 2.533884 2.638259 0.000000 10 C 2.816415 2.844549 3.567386 1.369604 0.000000 11 H 2.638384 2.652582 2.777065 1.073848 2.127003 12 H 2.533554 3.164590 2.652156 1.072295 2.123685 13 H 3.323893 2.988511 4.124675 2.104975 1.075989 14 C 3.288603 3.531959 4.137231 2.417652 1.391960 15 H 3.562335 4.080351 4.244525 2.705725 2.134068 16 H 4.150787 4.231420 5.083022 3.379593 2.138761 11 12 13 14 15 11 H 0.000000 12 H 1.813938 0.000000 13 H 2.434059 3.056619 0.000000 14 C 3.388139 2.703941 2.120169 0.000000 15 H 3.764369 2.550611 3.061344 1.073407 0.000000 16 H 4.259403 3.758111 2.440334 1.074277 1.810018 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 -1.071017 1.210955 -0.253286 2 6 0 -1.446103 -0.006085 0.308537 3 1 0 -1.370201 2.129096 0.217423 4 1 0 -0.917448 1.276417 -1.313579 5 1 0 -1.806278 -0.001919 1.322451 6 6 0 -1.100518 -1.206512 -0.252892 7 1 0 -0.896744 -1.274983 -1.303365 8 1 0 -1.369194 -2.129910 0.224927 9 6 0 1.101716 -1.205665 0.252888 10 6 0 1.446075 -0.004869 -0.308645 11 1 0 1.371218 -2.128899 -0.224770 12 1 0 0.897591 -1.273985 1.303355 13 1 0 1.806294 -0.000457 -1.322536 14 6 0 1.069863 1.211778 0.253304 15 1 0 0.916964 1.276532 1.313791 16 1 0 1.367707 2.130496 -0.217137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5553281 3.6039587 2.3052583 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 227.0208513097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614290390 A.U. after 12 cycles Convg = 0.3202D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17254 -11.17183 -11.16786 -11.16711 -11.15349 Alpha occ. eigenvalues -- -11.15346 -1.08797 -1.04046 -0.93809 -0.88050 Alpha occ. eigenvalues -- -0.75729 -0.74714 -0.65286 -0.63768 -0.60283 Alpha occ. eigenvalues -- -0.57979 -0.52970 -0.51407 -0.50323 -0.49514 Alpha occ. eigenvalues -- -0.47882 -0.30637 -0.29608 Alpha virt. eigenvalues -- 0.15167 0.17266 0.28203 0.28796 0.31379 Alpha virt. eigenvalues -- 0.31686 0.32699 0.32968 0.37664 0.38206 Alpha virt. eigenvalues -- 0.38721 0.38773 0.41700 0.53972 0.54006 Alpha virt. eigenvalues -- 0.58368 0.58809 0.87303 0.87855 0.88755 Alpha virt. eigenvalues -- 0.93189 0.98333 1.00006 1.05811 1.07048 Alpha virt. eigenvalues -- 1.07120 1.08120 1.11410 1.13410 1.17861 Alpha virt. eigenvalues -- 1.23910 1.30035 1.30449 1.31698 1.33998 Alpha virt. eigenvalues -- 1.34801 1.38072 1.40328 1.40909 1.43306 Alpha virt. eigenvalues -- 1.46179 1.51330 1.60663 1.64205 1.66100 Alpha virt. eigenvalues -- 1.75636 1.85274 1.96719 2.22288 2.25741 Alpha virt. eigenvalues -- 2.64193 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295332 0.422357 0.389007 0.395619 -0.040250 -0.104794 2 C 0.422357 5.269132 -0.045807 -0.051580 0.405606 0.459651 3 H 0.389007 -0.045807 0.472646 -0.023721 -0.002102 0.003057 4 H 0.395619 -0.051580 -0.023721 0.471428 0.002165 0.000723 5 H -0.040250 0.405606 -0.002102 0.002165 0.463492 -0.041155 6 C -0.104794 0.459651 0.003057 0.000723 -0.041155 5.295119 7 H 0.000431 -0.052049 -0.000011 0.001800 0.002198 0.398459 8 H 0.002973 -0.046901 -0.000057 -0.000014 -0.002118 0.390828 9 C -0.016223 -0.031792 0.000121 0.000306 0.000058 0.070993 10 C -0.035529 -0.036005 0.000492 -0.003140 0.000025 -0.031808 11 H 0.000102 0.000420 0.000000 -0.000004 -0.000006 -0.004750 12 H 0.000287 -0.003578 -0.000005 0.000003 0.000255 -0.009867 13 H 0.000201 0.000025 -0.000007 0.000238 0.000003 0.000056 14 C 0.122179 -0.035547 -0.007337 -0.011535 0.000200 -0.016244 15 H -0.011507 -0.003139 -0.000181 0.000481 0.000238 0.000305 16 H -0.007354 0.000492 0.000003 -0.000182 -0.000007 0.000121 7 8 9 10 11 12 1 C 0.000431 0.002973 -0.016223 -0.035529 0.000102 0.000287 2 C -0.052049 -0.046901 -0.031792 -0.036005 0.000420 -0.003578 3 H -0.000011 -0.000057 0.000121 0.000492 0.000000 -0.000005 4 H 0.001800 -0.000014 0.000306 -0.003140 -0.000004 0.000003 5 H 0.002198 -0.002118 0.000058 0.000025 -0.000006 0.000255 6 C 0.398459 0.390828 0.070993 -0.031808 -0.004750 -0.009867 7 H 0.466906 -0.023419 -0.009854 -0.003578 -0.000225 0.000461 8 H -0.023419 0.469466 -0.004751 0.000421 -0.000051 -0.000226 9 C -0.009854 -0.004751 5.295066 0.459645 0.390830 0.398453 10 C -0.003578 0.000421 0.459645 5.269216 -0.046882 -0.052069 11 H -0.000225 -0.000051 0.390830 -0.046882 0.469390 -0.023400 12 H 0.000461 -0.000226 0.398453 -0.052069 -0.023400 0.466904 13 H 0.000254 -0.000006 -0.041155 0.405581 -0.002114 0.002198 14 C 0.000286 0.000102 -0.104795 0.422346 0.002970 0.000438 15 H 0.000003 -0.000004 0.000719 -0.051648 -0.000014 0.001804 16 H -0.000005 0.000000 0.003055 -0.045765 -0.000057 -0.000011 13 14 15 16 1 C 0.000201 0.122179 -0.011507 -0.007354 2 C 0.000025 -0.035547 -0.003139 0.000492 3 H -0.000007 -0.007337 -0.000181 0.000003 4 H 0.000238 -0.011535 0.000481 -0.000182 5 H 0.000003 0.000200 0.000238 -0.000007 6 C 0.000056 -0.016244 0.000305 0.000121 7 H 0.000254 0.000286 0.000003 -0.000005 8 H -0.000006 0.000102 -0.000004 0.000000 9 C -0.041155 -0.104795 0.000719 0.003055 10 C 0.405581 0.422346 -0.051648 -0.045765 11 H -0.002114 0.002970 -0.000014 -0.000057 12 H 0.002198 0.000438 0.001804 -0.000011 13 H 0.463485 -0.040224 0.002166 -0.002099 14 C -0.040224 5.295379 0.395629 0.389005 15 H 0.002166 0.395629 0.471505 -0.023719 16 H -0.002099 0.389005 -0.023719 0.472597 Mulliken atomic charges: 1 1 C -0.412831 2 C -0.251287 3 H 0.213901 4 H 0.217413 5 H 0.211399 6 C -0.410694 7 H 0.218342 8 H 0.213756 9 C -0.410675 10 C -0.251303 11 H 0.213790 12 H 0.218354 13 H 0.211397 14 C -0.412851 15 H 0.217363 16 H 0.213926 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018483 2 C -0.039888 6 C 0.021404 9 C 0.021469 10 C -0.039906 14 C 0.018437 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 599.3069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0016 Z= -0.0001 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8947 YY= -35.6332 ZZ= -36.5788 XY= -0.0048 XZ= -1.8979 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1925 YY= 3.0690 ZZ= 2.1235 XY= -0.0048 XZ= -1.8979 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= -0.4865 ZZZ= 0.0000 XYY= 0.0014 XXY= 0.5286 XXZ= 0.0012 XZZ= 0.0004 YZZ= -0.0395 YYZ= -0.0026 XYZ= 0.1185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.7004 YYYY= -307.9940 ZZZZ= -87.1709 XXXY= -0.0379 XXXZ= -13.7002 YYYX= -0.0127 YYYZ= -0.0074 ZZZX= -2.6044 ZZZY= -0.0017 XXYY= -117.3409 XXZZ= -79.7233 YYZZ= -68.7864 XXYZ= 0.0023 YYXZ= -4.1509 ZZXY= 0.0008 N-N= 2.270208513097D+02 E-N=-9.923005365413D+02 KE= 2.310988920940D+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 0.020334730 0.000036271 0.004761836 2 6 0.000015438 -0.000010777 -0.000008199 3 1 0.000016374 0.000005146 -0.000005290 4 1 -0.000037514 -0.000034549 0.000035524 5 1 -0.000008879 -0.000017694 0.000004239 6 6 0.004735554 -0.000037165 0.001086347 7 1 0.000011620 0.000046180 0.000010937 8 1 -0.000005782 -0.000003484 0.000004777 9 6 -0.004786716 0.000064147 -0.001065122 10 6 0.000009294 -0.000043707 -0.000012912 11 1 0.000007816 0.000001438 -0.000001448 12 1 0.000024086 0.000022869 -0.000045894 13 1 -0.000001494 -0.000010462 -0.000014293 14 6 -0.020324504 0.000002735 -0.004671890 15 1 -0.000010451 0.000005323 -0.000073453 16 1 0.000020430 -0.000026269 -0.000005158 ------------------------------------------------------------------- Cartesian Forces: Max 0.020334730 RMS 0.004375042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006321744 RMS 0.001470674 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018443 RMS(Int)= 0.00052121 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00052121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070621 1.211079 -0.253210 2 6 0 -1.446028 -0.006122 0.308589 3 1 0 -1.370232 2.129255 0.217583 4 1 0 -0.917386 1.276474 -1.313719 5 1 0 -1.806257 -0.001953 1.322484 6 6 0 -1.100523 -1.206608 -0.252902 7 1 0 -0.896725 -1.275085 -1.303381 8 1 0 -1.369266 -2.129981 0.224851 9 6 0 1.101721 -1.205760 0.252898 10 6 0 1.446000 -0.004906 -0.308697 11 1 0 1.371290 -2.128970 -0.224695 12 1 0 0.897572 -1.274087 1.303371 13 1 0 1.806272 -0.000491 -1.322569 14 6 0 1.069466 1.211901 0.253229 15 1 0 0.916902 1.276589 1.313931 16 1 0 1.367737 2.130655 -0.217297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392166 0.000000 3 H 1.074458 2.138659 0.000000 4 H 1.073516 2.134571 1.810301 0.000000 5 H 2.120240 1.075995 2.439871 3.061703 0.000000 6 C 2.417871 1.369603 3.379657 2.706393 2.105016 7 H 2.704461 2.123781 3.758599 2.551663 3.056677 8 H 3.388276 2.126895 4.259243 3.765014 2.433981 9 C 3.288818 2.816604 4.151400 3.562663 3.324079 10 C 2.795546 2.957173 3.572502 2.870121 3.638397 11 H 4.137592 3.567654 5.083702 4.245121 4.124895 12 H 3.531682 2.844255 4.231383 4.080269 2.988207 13 H 3.299689 3.638429 4.122871 3.008161 4.477351 14 C 2.199194 2.795417 2.606710 2.531220 3.299474 15 H 2.531891 2.870453 2.675817 3.204552 3.008377 16 H 2.606243 3.572065 2.772290 2.674613 4.122278 6 7 8 9 10 6 C 0.000000 7 H 1.072254 0.000000 8 H 1.073820 1.813735 0.000000 9 C 2.259582 2.533889 2.638322 0.000000 10 C 2.816377 2.844488 3.567400 1.369660 0.000000 11 H 2.638447 2.652654 2.777181 1.073814 2.127037 12 H 2.533559 3.164595 2.652228 1.072306 2.123760 13 H 3.323908 2.988504 4.124716 2.105033 1.075989 14 C 3.288496 3.531861 4.137197 2.417877 1.392177 15 H 3.562475 4.080515 4.244688 2.705920 2.134266 16 H 4.151011 4.231599 5.083277 3.379869 2.138948 11 12 13 14 15 11 H 0.000000 12 H 1.813896 0.000000 13 H 2.434124 3.056688 0.000000 14 C 3.388352 2.704161 2.120357 0.000000 15 H 3.764527 2.550771 3.061542 1.073568 0.000000 16 H 4.259633 3.758425 2.440435 1.074462 1.810343 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 -1.070622 1.211080 -0.253210 2 6 0 -1.446028 -0.006121 0.308589 3 1 0 -1.370233 2.129256 0.217583 4 1 0 -0.917387 1.276475 -1.313719 5 1 0 -1.806257 -0.001952 1.322484 6 6 0 -1.100522 -1.206607 -0.252902 7 1 0 -0.896724 -1.275083 -1.303381 8 1 0 -1.369264 -2.129981 0.224851 9 6 0 1.101722 -1.205758 0.252898 10 6 0 1.446000 -0.004903 -0.308697 11 1 0 1.371291 -2.128967 -0.224695 12 1 0 0.897573 -1.274084 1.303371 13 1 0 1.806272 -0.000488 -1.322569 14 6 0 1.069465 1.211904 0.253229 15 1 0 0.916901 1.276591 1.313931 16 1 0 1.367735 2.130658 -0.217297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5546427 3.6045805 2.3053613 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 227.0165437620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614321915 A.U. after 8 cycles Convg = 0.8142D-08 -V/T = 2.0022 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 0.020362828 0.000059670 0.004759262 2 6 0.000057331 -0.000089300 -0.000096945 3 1 0.000064687 -0.000100962 -0.000078274 4 1 -0.000060540 -0.000025584 0.000152724 5 1 -0.000005401 -0.000016022 0.000002289 6 6 0.004612628 0.000126419 0.001105473 7 1 0.000023999 0.000052966 0.000023523 8 1 -0.000005936 -0.000023279 0.000026020 9 6 -0.004663978 0.000227813 -0.001084227 10 6 -0.000032537 -0.000122219 0.000075799 11 1 0.000007991 -0.000018377 -0.000022692 12 1 0.000011710 0.000029645 -0.000058490 13 1 -0.000004953 -0.000008802 -0.000012336 14 6 -0.020352607 0.000026053 -0.004669212 15 1 0.000012449 0.000014387 -0.000190703 16 1 -0.000027671 -0.000132408 0.000067789 ------------------------------------------------------------------- Cartesian Forces: Max 0.020362828 RMS 0.004375561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006287323 RMS 0.001461059 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00020119 RMS(Int)= 0.00052195 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00052195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.071014 1.211035 -0.253331 2 6 0 -1.446025 -0.006014 0.308616 3 1 0 -1.370251 2.129198 0.217235 4 1 0 -0.917373 1.276382 -1.313625 5 1 0 -1.806260 -0.001800 1.322508 6 6 0 -1.100134 -1.206618 -0.252773 7 1 0 -0.896713 -1.275072 -1.303472 8 1 0 -1.369214 -2.130051 0.225148 9 6 0 1.101333 -1.205771 0.252769 10 6 0 1.445997 -0.004798 -0.308724 11 1 0 1.371238 -2.129039 -0.224991 12 1 0 0.897560 -1.274074 1.303462 13 1 0 1.806275 -0.000338 -1.322593 14 6 0 1.069859 1.211858 0.253350 15 1 0 0.916888 1.276497 1.313837 16 1 0 1.367756 2.130598 -0.216948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391987 0.000000 3 H 1.074243 2.138510 0.000000 4 H 1.073359 2.134404 1.809952 0.000000 5 H 2.120101 1.075995 2.439854 3.061547 0.000000 6 C 2.417828 1.369761 3.379576 2.706307 2.105163 7 H 2.704423 2.123930 3.758436 2.551558 3.056840 8 H 3.388322 2.127064 4.259257 3.765072 2.434063 9 C 3.288796 2.816304 4.151145 3.562281 3.323851 10 C 2.795829 2.957178 3.572369 2.869976 3.638420 11 H 4.137813 3.567765 5.083691 4.244969 4.125094 12 H 3.531948 2.844308 4.231444 4.080191 2.988258 13 H 3.299930 3.638452 4.122658 3.008048 4.477385 14 C 2.200014 2.795700 2.607096 2.531534 3.299716 15 H 2.532204 2.870308 2.675938 3.204384 3.008264 16 H 2.606629 3.571931 2.772219 2.674733 4.122066 6 7 8 9 10 6 C 0.000000 7 H 1.072397 0.000000 8 H 1.074030 1.814091 0.000000 9 C 2.258767 2.533550 2.637927 0.000000 10 C 2.816077 2.844541 3.567511 1.369819 0.000000 11 H 2.638052 2.652543 2.777176 1.074024 2.127205 12 H 2.533219 3.164731 2.652117 1.072449 2.123909 13 H 3.323679 2.988555 4.124914 2.105179 1.075989 14 C 3.288473 3.532127 4.137418 2.417834 1.391998 15 H 3.562093 4.080437 4.244535 2.705834 2.134098 16 H 4.150756 4.231660 5.083265 3.379789 2.138799 11 12 13 14 15 11 H 0.000000 12 H 1.814251 0.000000 13 H 2.434205 3.056851 0.000000 14 C 3.388397 2.704123 2.120218 0.000000 15 H 3.764585 2.550665 3.061386 1.073411 0.000000 16 H 4.259646 3.758261 2.440418 1.074247 1.809993 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 -1.071015 1.211025 -0.253331 2 6 0 -1.446025 -0.006025 0.308616 3 1 0 -1.370252 2.129187 0.217235 4 1 0 -0.917374 1.276371 -1.313625 5 1 0 -1.806260 -0.001811 1.322508 6 6 0 -1.100134 -1.206629 -0.252773 7 1 0 -0.896712 -1.275083 -1.303472 8 1 0 -1.369213 -2.130062 0.225148 9 6 0 1.101333 -1.205780 0.252769 10 6 0 1.445997 -0.004807 -0.308724 11 1 0 1.371240 -2.129048 -0.224991 12 1 0 0.897561 -1.274084 1.303462 13 1 0 1.806275 -0.000347 -1.322593 14 6 0 1.069858 1.211849 0.253350 15 1 0 0.916887 1.276488 1.313837 16 1 0 1.367755 2.130589 -0.216948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5547236 3.6045915 2.3053953 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 227.0174671886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614297094 A.U. after 9 cycles Convg = 0.1763D-08 -V/T = 2.0022 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 0.020212555 -0.000109031 0.004778058 2 6 0.000056610 0.000028273 -0.000104952 3 1 0.000017625 0.000021671 0.000013614 4 1 -0.000025943 -0.000035421 0.000042833 5 1 -0.000003628 -0.000022248 0.000002091 6 6 0.004750503 -0.000040107 0.001093987 7 1 -0.000016032 0.000041083 0.000124550 8 1 0.000040376 0.000099694 -0.000063892 9 6 -0.004801659 0.000060993 -0.001072842 10 6 -0.000031872 -0.000004581 0.000083816 11 1 -0.000038458 0.000104645 0.000067226 12 1 0.000051746 0.000017797 -0.000159395 13 1 -0.000006761 -0.000015023 -0.000012147 14 6 -0.020202171 -0.000142452 -0.004688141 15 1 -0.000022021 0.000004446 -0.000080758 16 1 0.000019132 -0.000009738 -0.000024050 ------------------------------------------------------------------- Cartesian Forces: Max 0.020212555 RMS 0.004353177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006268674 RMS 0.001457610 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.03878 0.00052 0.01644 0.01788 0.02001 Eigenvalues --- 0.02015 0.02039 0.02058 0.02272 0.02302 Eigenvalues --- 0.02396 0.02413 0.02524 0.02531 0.02586 Eigenvalues --- 0.02843 0.11115 0.13898 0.14157 0.14977 Eigenvalues --- 0.15240 0.15393 0.15547 0.15738 0.15773 Eigenvalues --- 0.15800 0.16135 0.19230 0.32837 0.33189 Eigenvalues --- 0.33901 0.33976 0.34381 0.35165 0.36122 Eigenvalues --- 0.36474 0.36483 0.36709 0.42987 0.44323 Eigenvalues --- 0.45655 0.477661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 R19 R23 R13 1 0.39089 -0.35796 -0.21995 -0.21986 0.21953 R7 D1 D16 D14 D2 1 0.21937 0.16461 0.16457 0.16345 0.16337 RFO step: Lambda0=1.035009273D-03 Lambda=-8.05346222D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.01628702 RMS(Int)= 0.00040526 Iteration 2 RMS(Cart)= 0.00032998 RMS(Int)= 0.00028149 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00028149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63040 0.00180 0.00000 -0.00559 -0.00563 2.62477 R2 2.03008 0.00141 0.00000 0.00101 0.00103 2.03112 R3 2.02835 0.00122 0.00000 0.00016 0.00018 2.02853 R4 5.28348 -0.00291 0.00000 -0.03704 -0.03688 5.24660 R5 4.15740 -0.00632 0.00000 -0.07679 -0.07684 4.08056 R6 4.78519 -0.00256 0.00000 -0.06390 -0.06394 4.72125 R7 4.92572 -0.00253 0.00000 -0.05419 -0.05423 4.87149 R8 2.03334 0.00001 0.00000 -0.00123 -0.00123 2.03211 R9 2.58807 0.00083 0.00000 0.00524 0.00519 2.59326 R10 5.32268 -0.00093 0.00000 -0.05608 -0.05625 5.26643 R11 5.37498 -0.00052 0.00000 -0.01686 -0.01662 5.35836 R12 5.28324 -0.00289 0.00000 -0.03688 -0.03673 5.24651 R13 4.92660 -0.00255 0.00000 -0.05448 -0.05452 4.87207 R14 4.78392 -0.00252 0.00000 -0.06354 -0.06358 4.72034 R15 2.02625 0.00036 0.00000 -0.00114 -0.00116 2.02508 R16 2.02929 0.00006 0.00000 0.00044 0.00044 2.02973 R17 4.26996 -0.00136 0.00000 -0.12129 -0.12136 4.14860 R18 5.32225 -0.00091 0.00000 -0.05585 -0.05602 5.26623 R19 4.98582 -0.00012 0.00000 -0.08429 -0.08427 4.90155 R20 4.78772 -0.00057 0.00000 -0.06406 -0.06413 4.72360 R21 4.78835 -0.00057 0.00000 -0.06424 -0.06431 4.72404 R22 5.37542 -0.00053 0.00000 -0.01685 -0.01662 5.35880 R23 4.98559 -0.00010 0.00000 -0.08416 -0.08415 4.90144 R24 2.58818 0.00077 0.00000 0.00520 0.00515 2.59333 R25 2.02928 0.00006 0.00000 0.00044 0.00044 2.02971 R26 2.02634 0.00032 0.00000 -0.00118 -0.00120 2.02514 R27 2.03332 0.00001 0.00000 -0.00122 -0.00122 2.03210 R28 2.63042 0.00179 0.00000 -0.00558 -0.00563 2.62479 R29 2.02845 0.00121 0.00000 0.00016 0.00018 2.02862 R30 2.03009 0.00139 0.00000 0.00099 0.00101 2.03110 A1 2.08905 -0.00103 0.00000 -0.00749 -0.00766 2.08139 A2 2.08356 -0.00095 0.00000 -0.00594 -0.00612 2.07744 A3 2.00485 0.00024 0.00000 -0.00060 -0.00078 2.00408 A4 2.05686 0.00002 0.00000 0.00441 0.00418 2.06104 A5 2.13284 -0.00019 0.00000 -0.01561 -0.01595 2.11689 A6 2.06479 0.00007 0.00000 0.00175 0.00151 2.06630 A7 2.10081 -0.00009 0.00000 -0.00917 -0.01001 2.09080 A8 2.10385 -0.00013 0.00000 -0.01177 -0.01247 2.09138 A9 2.01370 -0.00008 0.00000 -0.00340 -0.00419 2.00951 A10 2.10401 -0.00015 0.00000 -0.01181 -0.01252 2.09149 A11 2.10061 -0.00007 0.00000 -0.00911 -0.00996 2.09065 A12 2.01391 -0.00009 0.00000 -0.00343 -0.00423 2.00968 A13 2.06474 0.00008 0.00000 0.00176 0.00152 2.06626 A14 2.13276 -0.00019 0.00000 -0.01561 -0.01595 2.11681 A15 2.05704 0.00001 0.00000 0.00439 0.00416 2.06120 A16 2.08298 -0.00086 0.00000 -0.00577 -0.00595 2.07703 A17 2.08951 -0.00111 0.00000 -0.00762 -0.00779 2.08171 A18 2.00484 0.00024 0.00000 -0.00060 -0.00078 2.00406 D1 -0.26712 -0.00205 0.00000 -0.02401 -0.02396 -0.29109 D2 3.13404 -0.00161 0.00000 0.01750 0.01748 -3.13167 D3 -2.90674 0.00172 0.00000 0.00716 0.00718 -2.89956 D4 0.49443 0.00216 0.00000 0.04866 0.04863 0.54305 D5 -0.44102 -0.00106 0.00000 -0.07110 -0.07074 -0.51177 D6 3.09701 -0.00017 0.00000 0.00089 0.00079 3.09780 D7 2.96127 -0.00061 0.00000 -0.02978 -0.02955 2.93172 D8 0.21611 0.00028 0.00000 0.04222 0.04199 0.25810 D9 0.21598 0.00030 0.00000 0.04229 0.04206 0.25805 D10 3.09713 -0.00015 0.00000 0.00090 0.00080 3.09793 D11 2.96171 -0.00063 0.00000 -0.02989 -0.02966 2.93204 D12 -0.44033 -0.00108 0.00000 -0.07128 -0.07092 -0.51125 D13 0.49490 0.00215 0.00000 0.04850 0.04847 0.54336 D14 3.13419 -0.00161 0.00000 0.01746 0.01743 -3.13156 D15 -2.90605 0.00171 0.00000 0.00693 0.00696 -2.89909 D16 -0.26676 -0.00205 0.00000 -0.02411 -0.02407 -0.29083 Item Value Threshold Converged? Maximum Force 0.006322 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.059636 0.001800 NO RMS Displacement 0.016329 0.001200 NO Predicted change in Energy=-2.198705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051907 1.205249 -0.245591 2 6 0 -1.446541 -0.005144 0.309786 3 1 0 -1.358782 2.122833 0.222495 4 1 0 -0.904873 1.267998 -1.307073 5 1 0 -1.807465 -0.003698 1.322752 6 6 0 -1.069039 -1.201401 -0.246673 7 1 0 -0.891505 -1.265510 -1.301546 8 1 0 -1.353707 -2.123464 0.224943 9 6 0 1.070158 -1.200511 0.246657 10 6 0 1.446523 -0.003883 -0.309864 11 1 0 1.355641 -2.122375 -0.224843 12 1 0 0.892386 -1.264523 1.301529 13 1 0 1.807475 -0.002176 -1.322815 14 6 0 1.050812 1.206109 0.245651 15 1 0 0.904237 1.268299 1.307279 16 1 0 1.356509 2.124187 -0.222218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388968 0.000000 3 H 1.074820 2.131574 0.000000 4 H 1.073452 2.128034 1.810071 0.000000 5 H 2.119463 1.075345 2.435983 3.057427 0.000000 6 C 2.406712 1.372292 3.369659 2.692458 2.107810 7 H 2.691732 2.119665 3.744585 2.533549 3.052555 8 H 3.375325 2.122050 4.246301 3.748405 2.429915 9 C 3.245482 2.786873 4.116425 3.522550 3.297128 10 C 2.776380 2.958680 3.560346 2.853273 3.640587 11 H 4.107286 3.552565 5.058656 4.216132 4.109633 12 H 3.503375 2.835519 4.207880 4.055688 2.979820 13 H 3.285476 3.640607 4.114466 2.995066 4.479600 14 C 2.159340 2.776332 2.578191 2.497896 3.285350 15 H 2.498376 2.853561 2.651083 3.179264 2.995254 16 H 2.577879 3.560080 2.751469 2.650249 4.114068 6 7 8 9 10 6 C 0.000000 7 H 1.071627 0.000000 8 H 1.074084 1.811045 0.000000 9 C 2.195345 2.499855 2.593730 0.000000 10 C 2.786771 2.835755 3.552454 1.372329 0.000000 11 H 2.593789 2.634990 2.746430 1.074079 2.122144 12 H 2.499620 3.155672 2.634720 1.071660 2.119639 13 H 3.297052 2.980093 4.109561 2.107815 1.075341 14 C 3.245344 3.503614 4.107091 2.406698 1.388980 15 H 3.522500 4.055964 4.215901 2.692113 2.127833 16 H 4.116238 4.208154 5.058435 3.369786 2.131776 11 12 13 14 15 11 H 0.000000 12 H 1.811167 0.000000 13 H 2.430008 3.052554 0.000000 14 C 3.375365 2.691468 2.119570 0.000000 15 H 3.748044 2.532857 3.057342 1.073502 0.000000 16 H 4.246563 3.744406 2.436412 1.074812 1.810098 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 -1.049736 1.205415 -0.253507 2 6 0 -1.448827 -0.004874 0.298906 3 1 0 -1.359894 2.123080 0.212250 4 1 0 -0.894718 1.268112 -1.313855 5 1 0 -1.817349 -0.003325 1.309132 6 6 0 -1.067449 -1.201232 -0.254687 7 1 0 -0.882012 -1.265399 -1.308196 8 1 0 -1.355877 -2.123218 0.214790 9 6 0 1.067982 -1.200858 0.254697 10 6 0 1.448810 -0.004330 -0.298997 11 1 0 1.356773 -2.122799 -0.214634 12 1 0 0.882276 -1.264812 1.308205 13 1 0 1.817360 -0.002726 -1.309208 14 6 0 1.049234 1.205766 0.253515 15 1 0 0.894704 1.268008 1.314011 16 1 0 1.358661 2.123763 -0.212056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5968160 3.6820250 2.3440316 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 228.2446857527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.616096704 A.U. after 11 cycles Convg = 0.5434D-08 -V/T = 2.0020 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 0.013971259 0.001978568 0.003050651 2 6 0.003846163 0.001453688 0.001441011 3 1 0.000783578 0.000493348 -0.000453110 4 1 0.000396254 0.000507408 0.000055620 5 1 -0.000462188 0.000036204 0.000290853 6 6 0.003070325 -0.003276769 0.000657254 7 1 0.000907416 -0.000418463 -0.000659810 8 1 0.000665181 -0.000778280 -0.000276622 9 6 -0.003098946 -0.003210600 -0.000643673 10 6 -0.003831916 0.001428041 -0.001451691 11 1 -0.000663035 -0.000776643 0.000280343 12 1 -0.000882044 -0.000438033 0.000636795 13 1 0.000454476 0.000044939 -0.000297404 14 6 -0.013969766 0.001946298 -0.002981319 15 1 -0.000430528 0.000533221 -0.000091153 16 1 -0.000756228 0.000477071 0.000442256 ------------------------------------------------------------------- Cartesian Forces: Max 0.013971259 RMS 0.003239046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005114463 RMS 0.001708322 Search for a saddle point. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03905 0.00286 0.01641 0.01795 0.02005 Eigenvalues --- 0.02046 0.02048 0.02075 0.02292 0.02360 Eigenvalues --- 0.02435 0.02448 0.02613 0.02655 0.02812 Eigenvalues --- 0.03048 0.10738 0.14011 0.14030 0.14775 Eigenvalues --- 0.15128 0.15339 0.15471 0.15651 0.15713 Eigenvalues --- 0.15789 0.16107 0.19241 0.32725 0.33039 Eigenvalues --- 0.33723 0.33879 0.34321 0.35097 0.36089 Eigenvalues --- 0.36472 0.36483 0.36696 0.43081 0.44323 Eigenvalues --- 0.45876 0.477271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 R19 R23 R13 1 0.38319 -0.36810 -0.23190 -0.23181 0.20833 R7 D1 D16 D14 D2 1 0.20817 0.16512 0.16507 0.16093 0.16085 RFO step: Lambda0=3.975893622D-04 Lambda=-5.98746190D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.02293306 RMS(Int)= 0.00016067 Iteration 2 RMS(Cart)= 0.00015501 RMS(Int)= 0.00004387 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62477 0.00408 0.00000 0.00413 0.00412 2.62889 R2 2.03112 0.00133 0.00000 0.00179 0.00179 2.03290 R3 2.02853 0.00095 0.00000 -0.00023 -0.00024 2.02829 R4 5.24660 -0.00276 0.00000 -0.07645 -0.07642 5.17018 R5 4.08056 -0.00511 0.00000 -0.07948 -0.07956 4.00100 R6 4.72125 -0.00184 0.00000 -0.04970 -0.04968 4.67156 R7 4.87149 -0.00233 0.00000 -0.08013 -0.08013 4.79136 R8 2.03211 0.00043 0.00000 0.00027 0.00027 2.03238 R9 2.59326 0.00466 0.00000 0.01387 0.01385 2.60711 R10 5.26643 -0.00137 0.00000 -0.07878 -0.07875 5.18768 R11 5.35836 0.00030 0.00000 -0.03092 -0.03092 5.32744 R12 5.24651 -0.00275 0.00000 -0.07644 -0.07641 5.17009 R13 4.87207 -0.00235 0.00000 -0.08039 -0.08038 4.79169 R14 4.72034 -0.00181 0.00000 -0.04928 -0.04926 4.67108 R15 2.02508 0.00099 0.00000 0.00172 0.00171 2.02679 R16 2.02973 0.00080 0.00000 0.00206 0.00206 2.03178 R17 4.14860 -0.00186 0.00000 -0.10775 -0.10786 4.04074 R18 5.26623 -0.00136 0.00000 -0.07867 -0.07864 5.18759 R19 4.90155 -0.00080 0.00000 -0.09521 -0.09520 4.80635 R20 4.72360 -0.00048 0.00000 -0.05783 -0.05781 4.66579 R21 4.72404 -0.00048 0.00000 -0.05797 -0.05795 4.66609 R22 5.35880 0.00029 0.00000 -0.03101 -0.03100 5.32780 R23 4.90144 -0.00079 0.00000 -0.09517 -0.09516 4.80628 R24 2.59333 0.00462 0.00000 0.01385 0.01383 2.60716 R25 2.02971 0.00081 0.00000 0.00206 0.00206 2.03177 R26 2.02514 0.00096 0.00000 0.00169 0.00168 2.02683 R27 2.03210 0.00043 0.00000 0.00027 0.00027 2.03237 R28 2.62479 0.00407 0.00000 0.00412 0.00411 2.62890 R29 2.02862 0.00094 0.00000 -0.00027 -0.00028 2.02835 R30 2.03110 0.00132 0.00000 0.00180 0.00180 2.03290 A1 2.08139 0.00006 0.00000 0.00172 0.00172 2.08311 A2 2.07744 -0.00026 0.00000 0.00105 0.00106 2.07850 A3 2.00408 -0.00072 0.00000 -0.00401 -0.00401 2.00006 A4 2.06104 -0.00109 0.00000 -0.00131 -0.00133 2.05971 A5 2.11689 0.00248 0.00000 0.00124 0.00124 2.11813 A6 2.06630 -0.00110 0.00000 -0.00244 -0.00246 2.06384 A7 2.09080 0.00015 0.00000 -0.00272 -0.00283 2.08797 A8 2.09138 0.00083 0.00000 -0.00162 -0.00174 2.08964 A9 2.00951 -0.00069 0.00000 -0.00737 -0.00750 2.00200 A10 2.09149 0.00081 0.00000 -0.00166 -0.00177 2.08972 A11 2.09065 0.00017 0.00000 -0.00268 -0.00279 2.08787 A12 2.00968 -0.00070 0.00000 -0.00743 -0.00756 2.00212 A13 2.06626 -0.00109 0.00000 -0.00242 -0.00244 2.06382 A14 2.11681 0.00248 0.00000 0.00127 0.00126 2.11807 A15 2.06120 -0.00110 0.00000 -0.00137 -0.00139 2.05981 A16 2.07703 -0.00020 0.00000 0.00121 0.00121 2.07825 A17 2.08171 0.00001 0.00000 0.00160 0.00160 2.08331 A18 2.00406 -0.00072 0.00000 -0.00401 -0.00401 2.00006 D1 -0.29109 -0.00069 0.00000 -0.00400 -0.00400 -0.29508 D2 -3.13167 -0.00156 0.00000 0.00588 0.00588 -3.12579 D3 -2.89956 0.00138 0.00000 -0.00027 -0.00027 -2.89983 D4 0.54305 0.00051 0.00000 0.00962 0.00960 0.55265 D5 -0.51177 0.00104 0.00000 -0.02808 -0.02803 -0.53980 D6 3.09780 0.00051 0.00000 0.00202 0.00199 3.09980 D7 2.93172 0.00016 0.00000 -0.01836 -0.01833 2.91339 D8 0.25810 -0.00037 0.00000 0.01174 0.01170 0.26980 D9 0.25805 -0.00035 0.00000 0.01177 0.01173 0.26978 D10 3.09793 0.00052 0.00000 0.00196 0.00194 3.09987 D11 2.93204 0.00016 0.00000 -0.01847 -0.01843 2.91361 D12 -0.51125 0.00103 0.00000 -0.02828 -0.02823 -0.53949 D13 0.54336 0.00051 0.00000 0.00948 0.00947 0.55283 D14 -3.13156 -0.00156 0.00000 0.00584 0.00583 -3.12573 D15 -2.89909 0.00138 0.00000 -0.00048 -0.00049 -2.89958 D16 -0.29083 -0.00070 0.00000 -0.00413 -0.00412 -0.29495 Item Value Threshold Converged? Maximum Force 0.005114 0.000450 NO RMS Force 0.001708 0.000300 NO Maximum Displacement 0.053603 0.001800 NO RMS Displacement 0.022936 0.001200 NO Predicted change in Energy=-1.978218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.029042 1.208874 -0.250678 2 6 0 -1.424330 -0.001894 0.308855 3 1 0 -1.334719 2.129491 0.214399 4 1 0 -0.885719 1.270905 -1.312581 5 1 0 -1.780941 0.003048 1.323486 6 6 0 -1.040701 -1.206917 -0.242598 7 1 0 -0.883948 -1.279725 -1.301111 8 1 0 -1.329005 -2.126903 0.233326 9 6 0 1.041792 -1.206040 0.242581 10 6 0 1.424333 -0.000644 -0.308880 11 1 0 1.330904 -2.125800 -0.233280 12 1 0 0.884901 -1.278833 1.301094 13 1 0 1.780968 0.004598 -1.323498 14 6 0 1.027959 1.209727 0.250756 15 1 0 0.884857 1.271338 1.312744 16 1 0 1.332614 2.130767 -0.214147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391146 0.000000 3 H 1.075765 2.135358 0.000000 4 H 1.073325 2.130533 1.808435 0.000000 5 H 2.120698 1.075487 2.439457 3.059041 0.000000 6 C 2.415833 1.379621 3.380372 2.703421 2.112958 7 H 2.705104 2.125289 3.758021 2.550657 3.055915 8 H 3.384028 2.128487 4.256440 3.759180 2.435034 9 C 3.219235 2.745200 4.095653 3.502726 3.255469 10 C 2.735940 2.914872 3.524722 2.821452 3.597001 11 H 4.085303 3.520825 5.041177 4.197132 4.079105 12 H 3.501408 2.819159 4.210023 4.058023 2.958113 13 H 3.239966 3.597020 4.072813 2.952096 4.437761 14 C 2.117237 2.735895 2.535653 2.471827 3.239868 15 H 2.472084 2.821570 2.620936 3.166586 2.952143 16 H 2.535476 3.524558 2.701540 2.620480 4.072558 6 7 8 9 10 6 C 0.000000 7 H 1.072531 0.000000 8 H 1.075173 1.808393 0.000000 9 C 2.138266 2.469188 2.543375 0.000000 10 C 2.745156 2.819349 3.520772 1.379647 0.000000 11 H 2.543412 2.600323 2.700526 1.075168 2.128552 12 H 2.469028 3.146474 2.600140 1.072550 2.125270 13 H 3.255447 2.958338 4.079085 2.112966 1.075483 14 C 3.219150 3.501579 4.085179 2.415821 1.391152 15 H 3.502658 4.058181 4.196948 2.703198 2.130408 16 H 4.095555 4.210236 5.041052 3.380453 2.135486 11 12 13 14 15 11 H 0.000000 12 H 1.808473 0.000000 13 H 2.435103 3.055914 0.000000 14 C 3.384052 2.704923 2.120763 0.000000 15 H 3.758949 2.550197 3.058989 1.073356 0.000000 16 H 4.256610 3.757895 2.439728 1.075762 1.808453 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 -1.026640 1.208771 -0.259060 2 6 0 -1.426791 -0.001877 0.297265 3 1 0 -1.335829 2.129481 0.203504 4 1 0 -0.874681 1.270743 -1.319764 5 1 0 -1.791628 0.003182 1.308967 6 6 0 -1.039029 -1.207016 -0.251035 7 1 0 -0.873705 -1.279887 -1.308239 8 1 0 -1.331441 -2.126914 0.222548 9 6 0 1.039457 -1.206703 0.251038 10 6 0 1.426794 -0.001423 -0.297318 11 1 0 1.332170 -2.126551 -0.222444 12 1 0 0.873955 -1.279433 1.308244 13 1 0 1.791658 0.003703 -1.309006 14 6 0 1.026222 1.209068 0.259061 15 1 0 0.874518 1.270738 1.319851 16 1 0 1.334896 2.130015 -0.203368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5663647 3.8105452 2.3878491 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 229.2689583696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.617779150 A.U. after 11 cycles Convg = 0.3931D-08 -V/T = 2.0020 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 0.009840954 -0.001518810 0.004817067 2 6 0.000938161 0.001344310 -0.001075589 3 1 0.000265675 -0.000358059 -0.000430898 4 1 0.000441876 0.000282378 -0.000160305 5 1 -0.000308256 0.000015277 0.000209530 6 6 0.002797711 0.000178581 0.002128338 7 1 0.000694270 -0.000057421 -0.000378085 8 1 0.000147188 0.000111086 -0.000226639 9 6 -0.002817024 0.000222786 -0.002119571 10 6 -0.000933792 0.001326999 0.001068466 11 1 -0.000145884 0.000111357 0.000228947 12 1 -0.000677713 -0.000071131 0.000363693 13 1 0.000304455 0.000020351 -0.000214060 14 6 -0.009837683 -0.001537119 -0.004773152 15 1 -0.000461363 0.000298145 0.000138141 16 1 -0.000248576 -0.000368729 0.000424116 ------------------------------------------------------------------- Cartesian Forces: Max 0.009840954 RMS 0.002414472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003019954 RMS 0.000838972 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03903 0.00286 0.01641 0.01831 0.02006 Eigenvalues --- 0.02047 0.02064 0.02101 0.02297 0.02405 Eigenvalues --- 0.02441 0.02465 0.02632 0.02689 0.02914 Eigenvalues --- 0.03081 0.10659 0.13952 0.14050 0.14746 Eigenvalues --- 0.15119 0.15343 0.15478 0.15634 0.15700 Eigenvalues --- 0.15786 0.16096 0.19292 0.32636 0.32897 Eigenvalues --- 0.33471 0.33734 0.34233 0.35004 0.36062 Eigenvalues --- 0.36468 0.36483 0.36655 0.43211 0.44265 Eigenvalues --- 0.45934 0.476721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 R19 R23 R13 1 0.38261 -0.36949 -0.22999 -0.22990 0.21230 R7 D1 D16 D14 D2 1 0.21211 0.16336 0.16331 0.16193 0.16185 RFO step: Lambda0=1.743192572D-04 Lambda=-3.82333487D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.01852492 RMS(Int)= 0.00022997 Iteration 2 RMS(Cart)= 0.00020112 RMS(Int)= 0.00012126 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62889 -0.00088 0.00000 -0.00519 -0.00517 2.62372 R2 2.03290 0.00007 0.00000 -0.00085 -0.00086 2.03204 R3 2.02829 0.00132 0.00000 0.00228 0.00231 2.03060 R4 5.17018 -0.00156 0.00000 -0.03792 -0.03792 5.13225 R5 4.00100 -0.00302 0.00000 -0.08633 -0.08626 3.91474 R6 4.67156 -0.00209 0.00000 -0.09202 -0.09207 4.57949 R7 4.79136 -0.00111 0.00000 -0.05688 -0.05687 4.73448 R8 2.03238 0.00030 0.00000 0.00033 0.00033 2.03271 R9 2.60711 0.00026 0.00000 0.00481 0.00479 2.61190 R10 5.18768 -0.00034 0.00000 -0.04942 -0.04952 5.13816 R11 5.32744 -0.00056 0.00000 -0.03993 -0.03981 5.28763 R12 5.17009 -0.00155 0.00000 -0.03795 -0.03795 5.13214 R13 4.79169 -0.00113 0.00000 -0.05697 -0.05696 4.73473 R14 4.67108 -0.00207 0.00000 -0.09183 -0.09188 4.57920 R15 2.02679 0.00102 0.00000 0.00285 0.00283 2.02962 R16 2.03178 -0.00019 0.00000 0.00018 0.00016 2.03195 R17 4.04074 -0.00090 0.00000 -0.10699 -0.10702 3.93372 R18 5.18759 -0.00033 0.00000 -0.04943 -0.04953 5.13806 R19 4.80635 -0.00009 0.00000 -0.07281 -0.07279 4.73357 R20 4.66579 -0.00079 0.00000 -0.08421 -0.08424 4.58155 R21 4.66609 -0.00079 0.00000 -0.08432 -0.08435 4.58174 R22 5.32780 -0.00056 0.00000 -0.04010 -0.03998 5.28782 R23 4.80628 -0.00008 0.00000 -0.07282 -0.07280 4.73349 R24 2.60716 0.00023 0.00000 0.00480 0.00478 2.61194 R25 2.03177 -0.00019 0.00000 0.00018 0.00017 2.03194 R26 2.02683 0.00101 0.00000 0.00283 0.00281 2.02964 R27 2.03237 0.00030 0.00000 0.00033 0.00033 2.03270 R28 2.62890 -0.00089 0.00000 -0.00519 -0.00517 2.62372 R29 2.02835 0.00131 0.00000 0.00225 0.00227 2.03062 R30 2.03290 0.00006 0.00000 -0.00084 -0.00085 2.03205 A1 2.08311 -0.00028 0.00000 -0.00414 -0.00424 2.07886 A2 2.07850 -0.00040 0.00000 -0.00382 -0.00395 2.07455 A3 2.00006 -0.00023 0.00000 -0.00508 -0.00521 1.99486 A4 2.05971 0.00001 0.00000 0.00204 0.00198 2.06169 A5 2.11813 -0.00011 0.00000 -0.00985 -0.01002 2.10811 A6 2.06384 0.00004 0.00000 0.00077 0.00069 2.06453 A7 2.08797 0.00002 0.00000 -0.00625 -0.00659 2.08138 A8 2.08964 0.00007 0.00000 -0.00693 -0.00720 2.08245 A9 2.00200 -0.00027 0.00000 -0.00654 -0.00686 1.99514 A10 2.08972 0.00007 0.00000 -0.00695 -0.00722 2.08250 A11 2.08787 0.00003 0.00000 -0.00621 -0.00655 2.08132 A12 2.00212 -0.00027 0.00000 -0.00658 -0.00690 1.99522 A13 2.06382 0.00004 0.00000 0.00078 0.00070 2.06452 A14 2.11807 -0.00011 0.00000 -0.00982 -0.01000 2.10807 A15 2.05981 0.00000 0.00000 0.00200 0.00193 2.06174 A16 2.07825 -0.00037 0.00000 -0.00372 -0.00386 2.07439 A17 2.08331 -0.00031 0.00000 -0.00422 -0.00432 2.07899 A18 2.00006 -0.00023 0.00000 -0.00508 -0.00521 1.99485 D1 -0.29508 -0.00087 0.00000 -0.01346 -0.01342 -0.30850 D2 -3.12579 -0.00063 0.00000 0.01197 0.01200 -3.11379 D3 -2.89983 0.00105 0.00000 0.01458 0.01459 -2.88524 D4 0.55265 0.00128 0.00000 0.04001 0.04001 0.59267 D5 -0.53980 -0.00059 0.00000 -0.04907 -0.04891 -0.58871 D6 3.09980 -0.00012 0.00000 -0.00304 -0.00311 3.09668 D7 2.91339 -0.00034 0.00000 -0.02380 -0.02366 2.88973 D8 0.26980 0.00012 0.00000 0.02223 0.02213 0.29193 D9 0.26978 0.00013 0.00000 0.02223 0.02213 0.29191 D10 3.09987 -0.00012 0.00000 -0.00308 -0.00315 3.09672 D11 2.91361 -0.00035 0.00000 -0.02388 -0.02374 2.88987 D12 -0.53949 -0.00060 0.00000 -0.04919 -0.04902 -0.58851 D13 0.55283 0.00128 0.00000 0.03994 0.03995 0.59278 D14 -3.12573 -0.00063 0.00000 0.01195 0.01198 -3.11375 D15 -2.89958 0.00104 0.00000 0.01449 0.01450 -2.88508 D16 -0.29495 -0.00087 0.00000 -0.01351 -0.01347 -0.30842 Item Value Threshold Converged? Maximum Force 0.003020 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.050839 0.001800 NO RMS Displacement 0.018554 0.001200 NO Predicted change in Energy=-1.340725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009289 1.205291 -0.235117 2 6 0 -1.423104 -0.001518 0.312658 3 1 0 -1.322979 2.124323 0.226696 4 1 0 -0.867017 1.270726 -1.298191 5 1 0 -1.791800 0.000191 1.323156 6 6 0 -1.013807 -1.203531 -0.233236 7 1 0 -0.866261 -1.274751 -1.294693 8 1 0 -1.314465 -2.123776 0.234673 9 6 0 1.014890 -1.202692 0.233225 10 6 0 1.423106 -0.000281 -0.312649 11 1 0 1.316356 -2.122682 -0.234659 12 1 0 0.867274 -1.273968 1.294681 13 1 0 1.791826 0.001773 -1.323135 14 6 0 1.008203 1.206120 0.235209 15 1 0 0.866041 1.271229 1.298332 16 1 0 1.320949 2.125537 -0.226483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388412 0.000000 3 H 1.075311 2.129933 0.000000 4 H 1.074546 2.126657 1.806048 0.000000 5 H 2.119624 1.075661 2.435972 3.056296 0.000000 6 C 2.408827 1.382157 3.373683 2.697707 2.115792 7 H 2.700697 2.124800 3.751922 2.545479 3.055362 8 H 3.375873 2.126467 4.248115 3.751336 2.433902 9 C 3.180413 2.718997 4.066289 3.464766 3.242281 10 C 2.715872 2.914091 3.513662 2.798466 3.607143 11 H 4.060053 3.507639 5.021553 4.172940 4.073575 12 H 3.465328 2.798094 4.181648 4.025695 2.948723 13 H 3.237049 3.607161 4.075439 2.946236 4.454800 14 C 2.071589 2.715813 2.505510 2.423208 3.236960 15 H 2.423361 2.798504 2.582244 3.121765 2.946230 16 H 2.505381 3.513526 2.682485 2.581947 4.075253 6 7 8 9 10 6 C 0.000000 7 H 1.074027 0.000000 8 H 1.075260 1.805738 0.000000 9 C 2.081633 2.424553 2.504853 0.000000 10 C 2.718945 2.798193 3.507575 1.382177 0.000000 11 H 2.504895 2.570307 2.672357 1.075257 2.126515 12 H 2.424450 3.116088 2.570171 1.074039 2.124791 13 H 3.242255 2.948856 4.073545 2.115804 1.075659 14 C 3.180311 3.465391 4.059925 2.408822 1.388415 15 H 3.464673 4.025749 4.172772 2.697572 2.126574 16 H 4.066180 4.181736 5.021427 3.373739 2.130015 11 12 13 14 15 11 H 0.000000 12 H 1.805789 0.000000 13 H 2.433960 3.055368 0.000000 14 C 3.375893 2.700588 2.119659 0.000000 15 H 3.751196 2.545199 3.056253 1.074560 0.000000 16 H 4.248229 3.751852 2.436133 1.075313 1.806058 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 -1.003808 1.205068 -0.256639 2 6 0 -1.429452 -0.001654 0.282189 3 1 0 -1.327109 2.124167 0.198364 4 1 0 -0.838863 1.270462 -1.316434 5 1 0 -1.819634 0.000139 1.284588 6 6 0 -1.008825 -1.203752 -0.254832 7 1 0 -0.838668 -1.275015 -1.312897 8 1 0 -1.319578 -2.123933 0.206561 9 6 0 1.009453 -1.203294 0.254827 10 6 0 1.429458 -0.000968 -0.282220 11 1 0 1.320662 -2.123348 -0.206506 12 1 0 0.839200 -1.274527 1.312891 13 1 0 1.819664 0.001002 -1.284606 14 6 0 1.003185 1.205519 0.256645 15 1 0 0.838375 1.270670 1.316490 16 1 0 1.325890 2.124870 -0.198275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6011165 3.8956694 2.4229168 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 230.4698813227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618803376 A.U. after 11 cycles Convg = 0.6756D-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 0.005568979 0.000722334 -0.000534203 2 6 0.002310567 0.001056882 0.001178804 3 1 0.000592400 0.000415065 -0.000123887 4 1 -0.000389927 0.000404401 0.000452529 5 1 -0.000155388 -0.000055045 0.000162099 6 6 0.001899053 -0.002111908 -0.001193874 7 1 -0.000009001 -0.000097571 0.000324634 8 1 0.000287898 -0.000339863 -0.000159835 9 6 -0.001910747 -0.002079246 0.001197838 10 6 -0.002308813 0.001044101 -0.001183343 11 1 -0.000287382 -0.000338930 0.000160869 12 1 0.000019923 -0.000105524 -0.000333103 13 1 0.000152910 -0.000053161 -0.000165202 14 6 -0.005565245 0.000717859 0.000557219 15 1 0.000376367 0.000415351 -0.000462331 16 1 -0.000581594 0.000405258 0.000121786 ------------------------------------------------------------------- Cartesian Forces: Max 0.005568979 RMS 0.001451160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002766081 RMS 0.000908236 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03904 0.00418 0.01638 0.01839 0.02009 Eigenvalues --- 0.02052 0.02066 0.02199 0.02309 0.02459 Eigenvalues --- 0.02497 0.02511 0.02688 0.02768 0.02948 Eigenvalues --- 0.03288 0.10261 0.13807 0.13974 0.14569 Eigenvalues --- 0.14979 0.15275 0.15393 0.15567 0.15649 Eigenvalues --- 0.15772 0.16058 0.19149 0.32496 0.32764 Eigenvalues --- 0.33432 0.33642 0.34197 0.34960 0.36052 Eigenvalues --- 0.36470 0.36483 0.36685 0.43253 0.44245 Eigenvalues --- 0.45999 0.476201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R5 R19 R23 R13 1 0.37872 -0.37515 0.24009 0.23999 -0.20199 R7 R18 R10 D1 D16 1 -0.20182 0.16470 0.16469 -0.16188 -0.16182 RFO step: Lambda0=3.666150867D-05 Lambda=-1.92679882D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.02368375 RMS(Int)= 0.00017432 Iteration 2 RMS(Cart)= 0.00011560 RMS(Int)= 0.00003646 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62372 0.00221 0.00000 0.00457 0.00458 2.62829 R2 2.03204 0.00086 0.00000 0.00184 0.00185 2.03389 R3 2.03060 -0.00042 0.00000 -0.00266 -0.00265 2.02794 R4 5.13225 -0.00150 0.00000 -0.08325 -0.08325 5.04900 R5 3.91474 -0.00204 0.00000 -0.08887 -0.08880 3.82593 R6 4.57949 -0.00011 0.00000 -0.02896 -0.02897 4.55052 R7 4.73448 -0.00124 0.00000 -0.09667 -0.09669 4.63779 R8 2.03271 0.00021 0.00000 0.00030 0.00030 2.03300 R9 2.61190 0.00277 0.00000 0.00940 0.00939 2.62128 R10 5.13816 -0.00101 0.00000 -0.08393 -0.08390 5.05426 R11 5.28763 0.00027 0.00000 -0.03392 -0.03393 5.25371 R12 5.13214 -0.00150 0.00000 -0.08301 -0.08301 5.04913 R13 4.73473 -0.00125 0.00000 -0.09694 -0.09697 4.63776 R14 4.57920 -0.00010 0.00000 -0.02880 -0.02881 4.55038 R15 2.02962 -0.00054 0.00000 -0.00177 -0.00177 2.02784 R16 2.03195 0.00049 0.00000 0.00148 0.00149 2.03344 R17 3.93372 -0.00092 0.00000 -0.09546 -0.09545 3.83827 R18 5.13806 -0.00101 0.00000 -0.08376 -0.08374 5.05433 R19 4.73357 -0.00061 0.00000 -0.09010 -0.09013 4.64344 R20 4.58155 0.00030 0.00000 -0.03372 -0.03372 4.54783 R21 4.58174 0.00030 0.00000 -0.03391 -0.03391 4.54783 R22 5.28782 0.00026 0.00000 -0.03401 -0.03402 5.25380 R23 4.73349 -0.00061 0.00000 -0.08995 -0.08997 4.64351 R24 2.61194 0.00275 0.00000 0.00937 0.00936 2.62130 R25 2.03194 0.00049 0.00000 0.00149 0.00150 2.03344 R26 2.02964 -0.00055 0.00000 -0.00179 -0.00179 2.02785 R27 2.03270 0.00021 0.00000 0.00030 0.00030 2.03300 R28 2.62372 0.00221 0.00000 0.00458 0.00458 2.62830 R29 2.03062 -0.00042 0.00000 -0.00268 -0.00267 2.02795 R30 2.03205 0.00085 0.00000 0.00183 0.00184 2.03389 A1 2.07886 0.00007 0.00000 -0.00163 -0.00167 2.07719 A2 2.07455 0.00017 0.00000 0.00040 0.00037 2.07491 A3 1.99486 -0.00052 0.00000 -0.00647 -0.00650 1.98836 A4 2.06169 -0.00044 0.00000 0.00027 0.00023 2.06192 A5 2.10811 0.00132 0.00000 -0.00218 -0.00219 2.10592 A6 2.06453 -0.00068 0.00000 -0.00223 -0.00226 2.06227 A7 2.08138 0.00008 0.00000 -0.00285 -0.00294 2.07844 A8 2.08245 0.00033 0.00000 -0.00304 -0.00314 2.07930 A9 1.99514 -0.00025 0.00000 -0.00614 -0.00625 1.98889 A10 2.08250 0.00032 0.00000 -0.00308 -0.00319 2.07931 A11 2.08132 0.00009 0.00000 -0.00282 -0.00291 2.07841 A12 1.99522 -0.00025 0.00000 -0.00619 -0.00630 1.98892 A13 2.06452 -0.00068 0.00000 -0.00222 -0.00226 2.06226 A14 2.10807 0.00132 0.00000 -0.00216 -0.00217 2.10590 A15 2.06174 -0.00044 0.00000 0.00025 0.00021 2.06195 A16 2.07439 0.00019 0.00000 0.00050 0.00047 2.07486 A17 2.07899 0.00005 0.00000 -0.00171 -0.00175 2.07724 A18 1.99485 -0.00052 0.00000 -0.00646 -0.00650 1.98835 D1 -0.30850 -0.00011 0.00000 -0.00669 -0.00670 -0.31520 D2 -3.11379 -0.00063 0.00000 0.00748 0.00747 -3.10631 D3 -2.88524 0.00060 0.00000 0.01005 0.01005 -2.87519 D4 0.59267 0.00008 0.00000 0.02422 0.02422 0.61688 D5 -0.58871 0.00077 0.00000 -0.02358 -0.02355 -0.61225 D6 3.09668 0.00052 0.00000 0.00251 0.00251 3.09919 D7 2.88973 0.00021 0.00000 -0.00985 -0.00985 2.87989 D8 0.29193 -0.00004 0.00000 0.01623 0.01621 0.30815 D9 0.29191 -0.00004 0.00000 0.01625 0.01623 0.30814 D10 3.09672 0.00053 0.00000 0.00251 0.00251 3.09923 D11 2.88987 0.00020 0.00000 -0.00996 -0.00995 2.87991 D12 -0.58851 0.00077 0.00000 -0.02370 -0.02367 -0.61218 D13 0.59278 0.00008 0.00000 0.02411 0.02411 0.61689 D14 -3.11375 -0.00063 0.00000 0.00743 0.00742 -3.10633 D15 -2.88508 0.00060 0.00000 0.00993 0.00993 -2.87515 D16 -0.30842 -0.00011 0.00000 -0.00676 -0.00676 -0.31518 Item Value Threshold Converged? Maximum Force 0.002766 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.066254 0.001800 NO RMS Displacement 0.023726 0.001200 NO Predicted change in Energy=-8.499071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983636 1.207062 -0.241241 2 6 0 -1.399228 -0.000906 0.308772 3 1 0 -1.293085 2.126668 0.224554 4 1 0 -0.861811 1.277583 -1.305110 5 1 0 -1.756807 -0.000074 1.323425 6 6 0 -0.986557 -1.206679 -0.238883 7 1 0 -0.859652 -1.280545 -1.301878 8 1 0 -1.290706 -2.126325 0.229760 9 6 0 0.987578 -1.205795 0.238875 10 6 0 1.399202 0.000360 -0.308746 11 1 0 1.292509 -2.125168 -0.229799 12 1 0 0.860734 -1.279774 1.301873 13 1 0 1.756766 0.001535 -1.323402 14 6 0 0.982600 1.207943 0.241361 15 1 0 0.860788 1.278240 1.305252 16 1 0 1.291227 2.127867 -0.224346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390833 0.000000 3 H 1.076289 2.131884 0.000000 4 H 1.073141 2.127901 1.801892 0.000000 5 H 2.122062 1.075818 2.438357 3.056570 0.000000 6 C 2.413744 1.387124 3.379339 2.706281 2.118959 7 H 2.707123 2.126690 3.758585 2.558131 3.055603 8 H 3.380474 2.129654 4.252997 3.758506 2.436041 9 C 3.152471 2.674600 4.038185 3.459955 3.187736 10 C 2.671816 2.865752 3.471888 2.781405 3.553079 11 H 4.035433 3.471022 4.996983 4.168465 4.028257 12 H 3.459373 2.780141 4.171739 4.037771 2.913696 13 H 3.183422 3.553069 4.026656 2.913002 4.398965 14 C 2.024596 2.671884 2.454197 2.407960 3.183476 15 H 2.408029 2.781521 2.554782 3.127513 2.913112 16 H 2.454214 3.471950 2.623010 2.554722 4.026691 6 7 8 9 10 6 C 0.000000 7 H 1.073088 0.000000 8 H 1.076049 1.801961 0.000000 9 C 2.031123 2.406609 2.457241 0.000000 10 C 2.674634 2.780189 3.471078 1.387131 0.000000 11 H 2.457202 2.548438 2.623775 1.076050 2.129668 12 H 2.406607 3.120777 2.548484 1.073092 2.126684 13 H 3.187755 2.913733 4.028298 2.118963 1.075817 14 C 3.152557 3.459488 4.035517 2.413744 1.390838 15 H 3.460037 4.037873 4.168533 2.706227 2.127876 16 H 4.038280 4.171885 4.997073 3.379360 2.131916 11 12 13 14 15 11 H 0.000000 12 H 1.801982 0.000000 13 H 2.436056 3.055601 0.000000 14 C 3.380483 2.707079 2.122084 0.000000 15 H 3.758450 2.558016 3.056563 1.073147 0.000000 16 H 4.253038 3.758549 2.438430 1.076287 1.801892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978277 1.207694 -0.257993 2 6 0 -1.404272 0.000128 0.284898 3 1 0 -1.294763 2.127601 0.202448 4 1 0 -0.838306 1.278062 -1.319637 5 1 0 -1.779060 0.001327 1.293321 6 6 0 -0.983449 -1.206044 -0.255629 7 1 0 -0.838546 -1.280067 -1.316309 8 1 0 -1.296369 -2.125392 0.207794 9 6 0 0.982272 -1.206949 0.255645 10 6 0 1.404258 -0.001192 -0.284923 11 1 0 1.294290 -2.126619 -0.207752 12 1 0 0.837295 -1.280771 1.316333 13 1 0 1.779033 -0.000385 -1.293349 14 6 0 0.979464 1.206793 0.257989 15 1 0 0.839635 1.277242 1.319652 16 1 0 1.296812 2.126415 -0.202422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5785384 4.0383223 2.4744078 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 231.7335556933 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619217505 A.U. after 11 cycles Convg = 0.5367D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001484582 -0.000654282 0.003556839 2 6 -0.002011933 0.000355877 -0.000594559 3 1 -0.000399157 -0.000291582 -0.000302590 4 1 0.000741693 0.000069431 -0.000752384 5 1 -0.000138119 0.000070115 -0.000035942 6 6 -0.000799245 0.000232513 0.002360336 7 1 0.000724073 0.000044151 -0.000678664 8 1 -0.000367545 0.000181200 -0.000193280 9 6 0.000799968 0.000237023 -0.002360856 10 6 0.002015059 0.000352475 0.000598044 11 1 0.000369457 0.000182856 0.000195512 12 1 -0.000722436 0.000040394 0.000675055 13 1 0.000136923 0.000071957 0.000034873 14 6 -0.001485805 -0.000671016 -0.003549589 15 1 -0.000747175 0.000071546 0.000748465 16 1 0.000399660 -0.000292655 0.000298741 ------------------------------------------------------------------- Cartesian Forces: Max 0.003556839 RMS 0.001094397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001596151 RMS 0.000656888 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03882 0.00315 0.01637 0.01851 0.02009 Eigenvalues --- 0.02054 0.02075 0.02239 0.02317 0.02470 Eigenvalues --- 0.02537 0.02595 0.02720 0.02820 0.03098 Eigenvalues --- 0.03709 0.10270 0.13757 0.14050 0.14544 Eigenvalues --- 0.14980 0.15300 0.15389 0.15543 0.15635 Eigenvalues --- 0.15765 0.16057 0.19254 0.32411 0.32609 Eigenvalues --- 0.33066 0.33456 0.34130 0.34854 0.35994 Eigenvalues --- 0.36472 0.36483 0.36698 0.43307 0.44177 Eigenvalues --- 0.46183 0.475631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 R19 R23 R13 1 0.38085 -0.37342 -0.23447 -0.23438 0.21062 R7 D1 D16 D14 D2 1 0.21041 0.16131 0.16125 0.16051 0.16044 RFO step: Lambda0=1.977786586D-05 Lambda=-6.49798941D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.947 Iteration 1 RMS(Cart)= 0.02521910 RMS(Int)= 0.00037108 Iteration 2 RMS(Cart)= 0.00036342 RMS(Int)= 0.00011930 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62829 -0.00112 0.00000 -0.00237 -0.00228 2.62602 R2 2.03389 -0.00048 0.00000 -0.00151 -0.00152 2.03237 R3 2.02794 0.00160 0.00000 0.00510 0.00517 2.03311 R4 5.04900 0.00066 0.00000 -0.00942 -0.00952 5.03948 R5 3.82593 -0.00052 0.00000 -0.07601 -0.07565 3.75028 R6 4.55052 -0.00139 0.00000 -0.11494 -0.11507 4.43544 R7 4.63779 0.00036 0.00000 -0.04286 -0.04285 4.59494 R8 2.03300 0.00001 0.00000 0.00000 0.00000 2.03300 R9 2.62128 -0.00069 0.00000 0.00557 0.00559 2.62687 R10 5.05426 0.00118 0.00000 -0.01607 -0.01626 5.03800 R11 5.25371 -0.00038 0.00000 -0.04580 -0.04562 5.20809 R12 5.04913 0.00066 0.00000 -0.00993 -0.01003 5.03910 R13 4.63776 0.00036 0.00000 -0.04264 -0.04264 4.59512 R14 4.55038 -0.00138 0.00000 -0.11464 -0.11476 4.43562 R15 2.02784 0.00135 0.00000 0.00508 0.00508 2.03292 R16 2.03344 -0.00053 0.00000 -0.00098 -0.00096 2.03248 R17 3.83827 0.00018 0.00000 -0.09185 -0.09156 3.74670 R18 5.05433 0.00118 0.00000 -0.01635 -0.01655 5.03778 R19 4.64344 0.00068 0.00000 -0.04787 -0.04790 4.59554 R20 4.54783 -0.00090 0.00000 -0.11509 -0.11519 4.43264 R21 4.54783 -0.00090 0.00000 -0.11504 -0.11514 4.43269 R22 5.25380 -0.00038 0.00000 -0.04603 -0.04585 5.20795 R23 4.64351 0.00068 0.00000 -0.04817 -0.04820 4.59532 R24 2.62130 -0.00069 0.00000 0.00556 0.00558 2.62688 R25 2.03344 -0.00053 0.00000 -0.00099 -0.00097 2.03247 R26 2.02785 0.00135 0.00000 0.00508 0.00508 2.03293 R27 2.03300 0.00001 0.00000 0.00000 0.00000 2.03300 R28 2.62830 -0.00113 0.00000 -0.00240 -0.00230 2.62600 R29 2.02795 0.00160 0.00000 0.00509 0.00516 2.03312 R30 2.03389 -0.00047 0.00000 -0.00149 -0.00150 2.03239 A1 2.07719 -0.00008 0.00000 -0.00186 -0.00190 2.07529 A2 2.07491 -0.00027 0.00000 -0.00302 -0.00313 2.07178 A3 1.98836 0.00001 0.00000 -0.00517 -0.00523 1.98313 A4 2.06192 0.00022 0.00000 0.00150 0.00147 2.06339 A5 2.10592 -0.00073 0.00000 -0.01038 -0.01060 2.09531 A6 2.06227 0.00041 0.00000 0.00117 0.00111 2.06338 A7 2.07844 -0.00015 0.00000 -0.00727 -0.00752 2.07092 A8 2.07930 0.00005 0.00000 -0.00413 -0.00428 2.07503 A9 1.98889 -0.00003 0.00000 -0.00623 -0.00639 1.98251 A10 2.07931 0.00005 0.00000 -0.00413 -0.00428 2.07504 A11 2.07841 -0.00015 0.00000 -0.00725 -0.00750 2.07091 A12 1.98892 -0.00003 0.00000 -0.00625 -0.00641 1.98251 A13 2.06226 0.00041 0.00000 0.00118 0.00111 2.06338 A14 2.10590 -0.00073 0.00000 -0.01036 -0.01059 2.09532 A15 2.06195 0.00022 0.00000 0.00145 0.00143 2.06338 A16 2.07486 -0.00026 0.00000 -0.00297 -0.00309 2.07177 A17 2.07724 -0.00009 0.00000 -0.00190 -0.00195 2.07529 A18 1.98835 0.00001 0.00000 -0.00516 -0.00522 1.98313 D1 -0.31520 -0.00033 0.00000 -0.00638 -0.00636 -0.32156 D2 -3.10631 -0.00007 0.00000 0.01787 0.01788 -3.08843 D3 -2.87519 0.00030 0.00000 0.01386 0.01394 -2.86124 D4 0.61688 0.00056 0.00000 0.03811 0.03819 0.65507 D5 -0.61225 -0.00052 0.00000 -0.04281 -0.04268 -0.65493 D6 3.09919 -0.00026 0.00000 -0.00732 -0.00734 3.09186 D7 2.87989 -0.00023 0.00000 -0.01862 -0.01851 2.86138 D8 0.30815 0.00004 0.00000 0.01687 0.01684 0.32498 D9 0.30814 0.00004 0.00000 0.01684 0.01681 0.32496 D10 3.09923 -0.00026 0.00000 -0.00743 -0.00744 3.09179 D11 2.87991 -0.00023 0.00000 -0.01866 -0.01855 2.86137 D12 -0.61218 -0.00053 0.00000 -0.04293 -0.04280 -0.65499 D13 0.61689 0.00056 0.00000 0.03810 0.03818 0.65507 D14 -3.10633 -0.00007 0.00000 0.01789 0.01791 -3.08842 D15 -2.87515 0.00030 0.00000 0.01378 0.01386 -2.86128 D16 -0.31518 -0.00033 0.00000 -0.00643 -0.00641 -0.32159 Item Value Threshold Converged? Maximum Force 0.001596 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.063383 0.001800 NO RMS Displacement 0.025192 0.001200 NO Predicted change in Energy=-3.423270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968489 1.203624 -0.218478 2 6 0 -1.409497 -0.000452 0.317040 3 1 0 -1.283778 2.123448 0.241071 4 1 0 -0.834878 1.277385 -1.283474 5 1 0 -1.790214 -0.000672 1.323241 6 6 0 -0.966416 -1.204312 -0.218427 7 1 0 -0.832848 -1.277132 -1.283392 8 1 0 -1.282973 -2.124542 0.239569 9 6 0 0.967528 -1.203594 0.218425 10 6 0 1.409532 0.000704 -0.316954 11 1 0 1.284929 -2.123509 -0.239604 12 1 0 0.833978 -1.276591 1.283386 13 1 0 1.790307 0.000887 -1.323132 14 6 0 0.967350 1.204339 0.218566 15 1 0 0.833572 1.277925 1.283555 16 1 0 1.281819 2.124484 -0.240924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389628 0.000000 3 H 1.075485 2.128973 0.000000 4 H 1.075876 2.127134 1.800437 0.000000 5 H 2.121899 1.075818 2.437100 3.056315 0.000000 6 C 2.407937 1.390081 3.374292 2.703785 2.122294 7 H 2.703071 2.126928 3.753835 2.554518 3.056213 8 H 3.374225 2.129265 4.247990 3.754138 2.437716 9 C 3.119895 2.665994 4.017226 3.414619 3.205118 10 C 2.666777 2.889442 3.474385 2.757073 3.595638 11 H 4.018477 3.475221 4.986578 4.141175 4.050362 12 H 3.414082 2.756000 4.139031 3.987060 2.918209 13 H 3.205900 3.595680 4.049938 2.919352 4.452350 14 C 1.984561 2.666575 2.431635 2.347229 3.205701 15 H 2.347136 2.756765 2.506961 3.061595 2.919013 16 H 2.431537 3.474170 2.610481 2.506969 4.049727 6 7 8 9 10 6 C 0.000000 7 H 1.075777 0.000000 8 H 1.075542 1.800035 0.000000 9 C 1.982670 2.345681 2.431737 0.000000 10 C 2.665877 2.755927 3.475049 1.390083 0.000000 11 H 2.431857 2.508153 2.612227 1.075536 2.129270 12 H 2.345653 3.060500 2.507998 1.075782 2.126931 13 H 3.205059 2.918194 4.050250 2.122295 1.075817 14 C 3.119618 3.413839 4.018189 2.407933 1.389620 15 H 3.414295 3.986790 4.140827 2.703772 2.127124 16 H 4.016958 4.138786 4.986306 3.374297 2.128974 11 12 13 14 15 11 H 0.000000 12 H 1.800035 0.000000 13 H 2.437724 3.056216 0.000000 14 C 3.374219 2.703081 2.121883 0.000000 15 H 3.754130 2.554517 3.056303 1.075878 0.000000 16 H 4.247994 3.753851 2.437088 1.075494 1.800451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960368 -1.202443 -0.257030 2 6 0 1.421039 0.002169 0.260421 3 1 0 1.294833 -2.121878 0.189559 4 1 0 0.784381 -1.276418 -1.315834 5 1 0 1.841669 0.002885 1.250600 6 6 0 0.955523 1.205489 -0.256920 7 1 0 0.779411 1.278095 -1.315697 8 1 0 1.289070 2.126108 0.188047 9 6 0 -0.959414 1.202568 0.256881 10 6 0 -1.421074 -0.002268 -0.260392 11 1 0 -1.295929 2.122092 -0.188105 12 1 0 -0.783489 1.275779 1.315653 13 1 0 -1.841761 -0.002946 -1.250546 14 6 0 -0.956454 -1.205363 0.257039 15 1 0 -0.780131 -1.278735 1.315831 16 1 0 -1.287976 -2.125895 -0.189505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6199529 4.0883253 2.4906951 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 232.5636256842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.618796576 A.U. after 13 cycles Convg = 0.7577D-08 -V/T = 2.0015 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 -0.001858142 0.001205520 -0.005486712 2 6 0.002357494 0.000144465 0.001624703 3 1 -0.000246495 0.000503420 0.000151422 4 1 -0.001914108 0.000075881 0.000821853 5 1 0.000063731 -0.000005893 0.000111679 6 6 -0.001427584 -0.001371818 -0.005586078 7 1 -0.002016240 -0.000104350 0.000686943 8 1 -0.000151426 -0.000476179 0.000205624 9 6 0.001419346 -0.001347085 0.005595734 10 6 -0.002364373 0.000145192 -0.001635977 11 1 0.000146583 -0.000479297 -0.000210108 12 1 0.002017887 -0.000102902 -0.000690548 13 1 -0.000062694 -0.000007566 -0.000112222 14 6 0.001862917 0.001242295 0.005491679 15 1 0.001921296 0.000080483 -0.000823149 16 1 0.000251809 0.000497836 -0.000144843 ------------------------------------------------------------------- Cartesian Forces: Max 0.005595734 RMS 0.001915243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002600814 RMS 0.001180963 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03870 0.00339 0.01634 0.01852 0.02012 Eigenvalues --- 0.02058 0.02080 0.02303 0.02324 0.02491 Eigenvalues --- 0.02576 0.02733 0.02766 0.02893 0.03193 Eigenvalues --- 0.04545 0.09733 0.13571 0.13868 0.14325 Eigenvalues --- 0.14767 0.15226 0.15278 0.15458 0.15575 Eigenvalues --- 0.15752 0.15995 0.19051 0.32297 0.32509 Eigenvalues --- 0.33266 0.33454 0.34147 0.34854 0.36019 Eigenvalues --- 0.36481 0.36483 0.37006 0.43360 0.44138 Eigenvalues --- 0.46290 0.475141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R5 R19 R23 R13 1 0.38351 -0.37311 0.24379 0.24369 -0.20151 R7 R18 R10 D14 D2 1 -0.20133 0.16585 0.16583 -0.16052 -0.16045 RFO step: Lambda0=6.574527116D-07 Lambda=-1.05899850D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01857772 RMS(Int)= 0.00015723 Iteration 2 RMS(Cart)= 0.00017806 RMS(Int)= 0.00005657 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62602 0.00215 0.00000 -0.00129 -0.00126 2.62476 R2 2.03237 0.00061 0.00000 0.00064 0.00062 2.03299 R3 2.03311 -0.00238 0.00000 -0.00229 -0.00227 2.03084 R4 5.03948 -0.00082 0.00000 0.03020 0.03016 5.06964 R5 3.75028 0.00051 0.00000 0.08043 0.08047 3.83074 R6 4.43544 0.00249 0.00000 0.08710 0.08706 4.52250 R7 4.59494 -0.00006 0.00000 0.06307 0.06311 4.65805 R8 2.03300 0.00008 0.00000 0.00009 0.00009 2.03309 R9 2.62687 0.00212 0.00000 -0.00263 -0.00263 2.62424 R10 5.03800 -0.00147 0.00000 0.02729 0.02719 5.06519 R11 5.20809 0.00083 0.00000 0.04012 0.04022 5.24831 R12 5.03910 -0.00080 0.00000 0.03057 0.03053 5.06963 R13 4.59512 -0.00007 0.00000 0.06288 0.06292 4.65804 R14 4.43562 0.00248 0.00000 0.08696 0.08691 4.52253 R15 2.03292 -0.00256 0.00000 -0.00262 -0.00263 2.03030 R16 2.03248 0.00076 0.00000 0.00027 0.00026 2.03274 R17 3.74670 0.00043 0.00000 0.07837 0.07844 3.82514 R18 5.03778 -0.00146 0.00000 0.02755 0.02744 5.06522 R19 4.59554 -0.00038 0.00000 0.05487 0.05488 4.65042 R20 4.43264 0.00260 0.00000 0.08912 0.08908 4.52172 R21 4.43269 0.00260 0.00000 0.08907 0.08903 4.52172 R22 5.20795 0.00083 0.00000 0.04031 0.04041 5.24835 R23 4.59532 -0.00037 0.00000 0.05511 0.05512 4.65044 R24 2.62688 0.00211 0.00000 -0.00264 -0.00263 2.62424 R25 2.03247 0.00077 0.00000 0.00028 0.00027 2.03274 R26 2.03293 -0.00256 0.00000 -0.00263 -0.00264 2.03029 R27 2.03300 0.00008 0.00000 0.00009 0.00009 2.03309 R28 2.62600 0.00217 0.00000 -0.00128 -0.00124 2.62476 R29 2.03312 -0.00239 0.00000 -0.00229 -0.00227 2.03085 R30 2.03239 0.00060 0.00000 0.00063 0.00060 2.03299 A1 2.07529 -0.00011 0.00000 0.00252 0.00249 2.07778 A2 2.07178 0.00036 0.00000 0.00299 0.00292 2.07470 A3 1.98313 -0.00015 0.00000 0.00456 0.00450 1.98763 A4 2.06339 -0.00044 0.00000 -0.00080 -0.00085 2.06255 A5 2.09531 0.00133 0.00000 0.00881 0.00865 2.10396 A6 2.06338 -0.00061 0.00000 -0.00016 -0.00023 2.06315 A7 2.07092 0.00032 0.00000 0.00415 0.00406 2.07498 A8 2.07503 -0.00009 0.00000 0.00265 0.00262 2.07764 A9 1.98251 0.00009 0.00000 0.00418 0.00413 1.98663 A10 2.07504 -0.00010 0.00000 0.00264 0.00261 2.07764 A11 2.07091 0.00032 0.00000 0.00415 0.00405 2.07496 A12 1.98251 0.00009 0.00000 0.00418 0.00414 1.98664 A13 2.06338 -0.00061 0.00000 -0.00016 -0.00023 2.06315 A14 2.09532 0.00133 0.00000 0.00880 0.00863 2.10395 A15 2.06338 -0.00043 0.00000 -0.00078 -0.00082 2.06256 A16 2.07177 0.00037 0.00000 0.00300 0.00293 2.07470 A17 2.07529 -0.00011 0.00000 0.00252 0.00249 2.07778 A18 1.98313 -0.00016 0.00000 0.00456 0.00449 1.98763 D1 -0.32156 0.00024 0.00000 0.00814 0.00818 -0.31338 D2 -3.08843 -0.00048 0.00000 -0.01488 -0.01484 -3.10327 D3 -2.86124 0.00012 0.00000 -0.01124 -0.01123 -2.87247 D4 0.65507 -0.00060 0.00000 -0.03427 -0.03425 0.62082 D5 -0.65493 0.00124 0.00000 0.03263 0.03270 -0.62224 D6 3.09186 0.00065 0.00000 0.01190 0.01189 3.10375 D7 2.86138 0.00048 0.00000 0.00974 0.00980 2.87118 D8 0.32498 -0.00010 0.00000 -0.01099 -0.01101 0.31398 D9 0.32496 -0.00010 0.00000 -0.01094 -0.01097 0.31399 D10 3.09179 0.00066 0.00000 0.01197 0.01196 3.10375 D11 2.86137 0.00048 0.00000 0.00976 0.00982 2.87119 D12 -0.65499 0.00124 0.00000 0.03267 0.03275 -0.62224 D13 0.65507 -0.00060 0.00000 -0.03428 -0.03426 0.62081 D14 -3.08842 -0.00048 0.00000 -0.01489 -0.01485 -3.10327 D15 -2.86128 0.00012 0.00000 -0.01123 -0.01122 -2.87250 D16 -0.32159 0.00025 0.00000 0.00816 0.00820 -0.31340 Item Value Threshold Converged? Maximum Force 0.002601 0.000450 NO RMS Force 0.001181 0.000300 NO Maximum Displacement 0.040278 0.001800 NO RMS Displacement 0.018592 0.001200 NO Predicted change in Energy=-5.664806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987469 1.206032 -0.230747 2 6 0 -1.407607 -0.000991 0.313126 3 1 0 -1.301150 2.124989 0.232390 4 1 0 -0.855982 1.277874 -1.294925 5 1 0 -1.776771 -0.001715 1.323673 6 6 0 -0.984607 -1.206102 -0.232070 7 1 0 -0.854162 -1.277011 -1.296148 8 1 0 -1.296442 -2.126192 0.229754 9 6 0 0.985642 -1.205247 0.232062 10 6 0 1.407608 0.000254 -0.313073 11 1 0 1.298276 -2.125044 -0.229802 12 1 0 0.855258 -1.276310 1.296137 13 1 0 1.776768 -0.000100 -1.323621 14 6 0 0.986415 1.206878 0.230867 15 1 0 0.854844 1.278540 1.295051 16 1 0 1.299300 2.126136 -0.232208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388963 0.000000 3 H 1.075813 2.130175 0.000000 4 H 1.074675 2.127350 1.802352 0.000000 5 H 2.120818 1.075866 2.437208 3.056511 0.000000 6 C 2.412136 1.388690 3.378179 2.704874 2.120946 7 H 2.705246 2.127038 3.756306 2.554887 3.056314 8 H 3.378053 2.129739 4.251185 3.755839 2.437371 9 C 3.149861 2.680381 4.039788 3.448066 3.204844 10 C 2.682736 2.884018 3.485599 2.778523 3.580392 11 H 4.039888 3.482552 5.003341 4.165953 4.046940 12 H 3.448048 2.777284 4.165392 4.020672 2.924539 13 H 3.207824 3.580389 4.051019 2.926673 4.431231 14 C 2.027142 2.682733 2.464931 2.393221 3.207821 15 H 2.393206 2.778500 2.548339 3.104014 2.926648 16 H 2.464935 3.485600 2.641627 2.548363 4.051015 6 7 8 9 10 6 C 0.000000 7 H 1.074386 0.000000 8 H 1.075681 1.801416 0.000000 9 C 2.024179 2.392793 2.460905 0.000000 10 C 2.680401 2.777309 3.482574 1.388690 0.000000 11 H 2.460897 2.547399 2.635101 1.075679 2.129736 12 H 2.392791 3.105167 2.547408 1.074386 2.127031 13 H 3.204858 2.924560 4.046957 2.120945 1.075866 14 C 3.149875 3.448073 4.039900 2.412125 1.388962 15 H 3.448061 4.020679 4.165944 2.704857 2.127352 16 H 4.039807 4.165427 5.003357 3.378171 2.130175 11 12 13 14 15 11 H 0.000000 12 H 1.801417 0.000000 13 H 2.437371 3.056309 0.000000 14 C 3.378043 2.705221 2.120823 0.000000 15 H 3.755821 2.554850 3.056519 1.074678 0.000000 16 H 4.251181 3.756281 2.437220 1.075812 1.802354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980650 1.206378 0.255961 2 6 0 1.415147 -0.000423 -0.277015 3 1 0 1.305615 2.125502 -0.198991 4 1 0 0.821968 1.278125 1.316432 5 1 0 1.810022 -0.000936 -1.277795 6 6 0 0.978942 -1.205758 0.257171 7 1 0 0.821375 -1.276762 1.317566 8 1 0 1.302933 -2.125681 -0.196547 9 6 0 -0.978799 -1.205857 -0.257173 10 6 0 -1.415155 -0.000580 0.277017 11 1 0 -1.302684 -2.125821 0.196534 12 1 0 -0.821223 -1.276825 -1.317568 13 1 0 -1.810026 -0.001145 1.277799 14 6 0 -0.980789 1.206267 -0.255959 15 1 0 -0.822094 1.278025 -1.316430 16 1 0 -1.305861 2.125358 0.198983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928147 4.0183087 2.4657703 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 231.6204550391 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619311438 A.U. after 13 cycles Convg = 0.7301D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257954 -0.000283030 -0.000862670 2 6 0.000332675 0.000734709 0.000276307 3 1 0.000164071 0.000094416 0.000066802 4 1 -0.000238341 0.000055254 0.000350112 5 1 0.000035185 -0.000036667 0.000020029 6 6 0.000763770 -0.000396101 -0.000682020 7 1 -0.000154933 0.000008517 0.000109302 8 1 -0.000001670 -0.000175316 0.000120740 9 6 -0.000761955 -0.000398183 0.000682612 10 6 -0.000336456 0.000733379 -0.000276828 11 1 0.000002408 -0.000176872 -0.000120777 12 1 0.000154870 0.000007421 -0.000109047 13 1 -0.000034451 -0.000035940 -0.000019676 14 6 -0.000259143 -0.000282108 0.000864925 15 1 0.000240263 0.000055384 -0.000352643 16 1 -0.000164248 0.000095138 -0.000067167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864925 RMS 0.000361365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000660042 RMS 0.000207260 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04101 0.00869 0.01636 0.01889 0.02011 Eigenvalues --- 0.02055 0.02129 0.02314 0.02317 0.02472 Eigenvalues --- 0.02548 0.02704 0.02723 0.02846 0.03159 Eigenvalues --- 0.05206 0.10099 0.13712 0.14065 0.14482 Eigenvalues --- 0.14918 0.15273 0.15359 0.15528 0.15623 Eigenvalues --- 0.15806 0.16038 0.19261 0.32391 0.32584 Eigenvalues --- 0.33209 0.33473 0.34191 0.34991 0.36009 Eigenvalues --- 0.36483 0.36484 0.37308 0.43505 0.44193 Eigenvalues --- 0.47082 0.475711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R5 R17 R23 R19 R13 1 0.38369 -0.37233 -0.22141 -0.22139 0.22039 R7 D1 D16 D14 D2 1 0.22015 0.16137 0.16131 0.15816 0.15808 RFO step: Lambda0=1.689745607D-06 Lambda=-2.29240519D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287855 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62476 0.00003 0.00000 0.00067 0.00067 2.62543 R2 2.03299 0.00018 0.00000 0.00026 0.00026 2.03325 R3 2.03084 -0.00050 0.00000 -0.00090 -0.00090 2.02994 R4 5.06964 -0.00035 0.00000 -0.01058 -0.01058 5.05906 R5 3.83074 -0.00001 0.00000 -0.01176 -0.01175 3.81899 R6 4.52250 0.00025 0.00000 -0.00047 -0.00047 4.52203 R7 4.65805 -0.00020 0.00000 -0.01324 -0.01324 4.64482 R8 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 R9 2.62424 0.00066 0.00000 0.00064 0.00064 2.62489 R10 5.06519 -0.00022 0.00000 -0.00757 -0.00757 5.05761 R11 5.24831 0.00014 0.00000 -0.00216 -0.00215 5.24615 R12 5.06963 -0.00034 0.00000 -0.01059 -0.01059 5.05904 R13 4.65804 -0.00020 0.00000 -0.01322 -0.01322 4.64483 R14 4.52253 0.00025 0.00000 -0.00051 -0.00051 4.52203 R15 2.03030 -0.00026 0.00000 -0.00036 -0.00036 2.02994 R16 2.03274 0.00032 0.00000 0.00052 0.00052 2.03326 R17 3.82514 -0.00027 0.00000 -0.00767 -0.00767 3.81748 R18 5.06522 -0.00022 0.00000 -0.00762 -0.00762 5.05760 R19 4.65042 -0.00020 0.00000 -0.00774 -0.00774 4.64268 R20 4.52172 0.00017 0.00000 -0.00181 -0.00181 4.51991 R21 4.52172 0.00017 0.00000 -0.00180 -0.00180 4.51992 R22 5.24835 0.00014 0.00000 -0.00220 -0.00220 5.24615 R23 4.65044 -0.00020 0.00000 -0.00777 -0.00777 4.64266 R24 2.62424 0.00066 0.00000 0.00065 0.00065 2.62489 R25 2.03274 0.00032 0.00000 0.00052 0.00052 2.03326 R26 2.03029 -0.00026 0.00000 -0.00036 -0.00036 2.02994 R27 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 R28 2.62476 0.00003 0.00000 0.00067 0.00067 2.62543 R29 2.03085 -0.00051 0.00000 -0.00091 -0.00091 2.02994 R30 2.03299 0.00018 0.00000 0.00026 0.00026 2.03325 A1 2.07778 0.00000 0.00000 -0.00091 -0.00091 2.07687 A2 2.07470 0.00011 0.00000 -0.00020 -0.00021 2.07449 A3 1.98763 -0.00007 0.00000 -0.00101 -0.00102 1.98661 A4 2.06255 0.00003 0.00000 0.00014 0.00014 2.06269 A5 2.10396 0.00008 0.00000 -0.00077 -0.00077 2.10319 A6 2.06315 -0.00009 0.00000 -0.00017 -0.00017 2.06298 A7 2.07498 0.00000 0.00000 -0.00013 -0.00013 2.07484 A8 2.07764 -0.00005 0.00000 -0.00055 -0.00055 2.07709 A9 1.98663 0.00005 0.00000 -0.00017 -0.00017 1.98647 A10 2.07764 -0.00005 0.00000 -0.00055 -0.00055 2.07709 A11 2.07496 0.00000 0.00000 -0.00012 -0.00012 2.07484 A12 1.98664 0.00005 0.00000 -0.00017 -0.00017 1.98647 A13 2.06315 -0.00009 0.00000 -0.00017 -0.00017 2.06298 A14 2.10395 0.00008 0.00000 -0.00076 -0.00076 2.10319 A15 2.06256 0.00003 0.00000 0.00014 0.00014 2.06269 A16 2.07470 0.00010 0.00000 -0.00021 -0.00021 2.07449 A17 2.07778 0.00000 0.00000 -0.00091 -0.00091 2.07687 A18 1.98763 -0.00007 0.00000 -0.00102 -0.00102 1.98661 D1 -0.31338 0.00006 0.00000 -0.00206 -0.00206 -0.31544 D2 -3.10327 0.00001 0.00000 0.00048 0.00048 -3.10279 D3 -2.87247 0.00001 0.00000 0.00219 0.00219 -2.87028 D4 0.62082 -0.00003 0.00000 0.00473 0.00473 0.62556 D5 -0.62224 0.00014 0.00000 -0.00238 -0.00238 -0.62462 D6 3.10375 0.00012 0.00000 -0.00076 -0.00076 3.10299 D7 2.87118 0.00008 0.00000 0.00010 0.00010 2.87127 D8 0.31398 0.00006 0.00000 0.00172 0.00172 0.31570 D9 0.31399 0.00006 0.00000 0.00171 0.00171 0.31570 D10 3.10375 0.00012 0.00000 -0.00076 -0.00076 3.10299 D11 2.87119 0.00008 0.00000 0.00010 0.00010 2.87128 D12 -0.62224 0.00014 0.00000 -0.00237 -0.00237 -0.62461 D13 0.62081 -0.00003 0.00000 0.00474 0.00475 0.62556 D14 -3.10327 0.00001 0.00000 0.00047 0.00047 -3.10280 D15 -2.87250 0.00002 0.00000 0.00222 0.00222 -2.87028 D16 -0.31340 0.00006 0.00000 -0.00205 -0.00205 -0.31545 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.008366 0.001800 NO RMS Displacement 0.002879 0.001200 NO Predicted change in Energy=-1.062938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983895 1.205921 -0.232378 2 6 0 -1.405188 -0.000720 0.312356 3 1 0 -1.297130 2.125030 0.231074 4 1 0 -0.856499 1.277991 -1.296557 5 1 0 -1.772351 -0.001045 1.323630 6 6 0 -0.982341 -1.206286 -0.232817 7 1 0 -0.853899 -1.277799 -1.296907 8 1 0 -1.294355 -2.126166 0.229944 9 6 0 0.983385 -1.205447 0.232812 10 6 0 1.405179 0.000516 -0.312301 11 1 0 1.296202 -2.125032 -0.229992 12 1 0 0.855000 -1.277121 1.296898 13 1 0 1.772341 0.000565 -1.323575 14 6 0 0.982832 1.206760 0.232499 15 1 0 0.855375 1.278657 1.296682 16 1 0 1.295264 2.126169 -0.230900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389319 0.000000 3 H 1.075949 2.130047 0.000000 4 H 1.074197 2.127149 1.801468 0.000000 5 H 2.121224 1.075864 2.437152 3.056157 0.000000 6 C 2.412208 1.389029 3.378159 2.705367 2.121143 7 H 2.705362 2.127106 3.756385 2.555791 3.056283 8 H 3.378303 2.129929 4.251198 3.756356 2.437369 9 C 3.146631 2.676373 4.036438 3.448421 3.199148 10 C 2.677137 2.878951 3.480128 2.777749 3.573929 11 H 4.036595 3.479131 5.000099 4.165603 4.042411 12 H 3.447568 2.776143 4.164407 4.022914 2.920969 13 H 3.200067 3.573928 4.043753 2.922900 4.424086 14 C 2.020922 2.677129 2.457936 2.392953 3.200061 15 H 2.392955 2.777742 2.546595 3.107314 2.922894 16 H 2.457931 3.480118 2.633235 2.546589 4.043744 6 7 8 9 10 6 C 0.000000 7 H 1.074197 0.000000 8 H 1.075956 1.801389 0.000000 9 C 2.020121 2.391838 2.456792 0.000000 10 C 2.676367 2.776143 3.479122 1.389031 0.000000 11 H 2.456799 2.545398 2.631070 1.075955 2.129931 12 H 2.391834 3.106149 2.545387 1.074197 2.127105 13 H 3.199142 2.920969 4.042404 2.121145 1.075864 14 C 3.146619 3.447564 4.036580 2.412207 1.389319 15 H 3.448407 4.022908 4.165585 2.705362 2.127147 16 H 4.036427 4.164405 5.000086 3.378160 2.130048 11 12 13 14 15 11 H 0.000000 12 H 1.801390 0.000000 13 H 2.437374 3.056284 0.000000 14 C 3.378304 2.705356 2.121225 0.000000 15 H 3.756350 2.555779 3.056156 1.074197 0.000000 16 H 4.251201 3.756379 2.437157 1.075949 1.801467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977420 1.206165 0.256548 2 6 0 1.412438 -0.000304 -0.277681 3 1 0 1.301607 2.125404 -0.199048 4 1 0 0.823867 1.278160 1.317273 5 1 0 1.804357 -0.000465 -1.279620 6 6 0 0.976772 -1.206043 0.256913 7 1 0 0.822231 -1.277630 1.317521 8 1 0 1.300420 -2.125794 -0.198050 9 6 0 -0.976910 -1.205939 -0.256912 10 6 0 -1.412439 -0.000149 0.277683 11 1 0 -1.300664 -2.125654 0.198047 12 1 0 -0.822372 -1.277538 -1.317520 13 1 0 -1.804356 -0.000264 1.279623 14 6 0 -0.977281 1.206268 -0.256549 15 1 0 -0.823723 1.278240 -1.317275 16 1 0 -1.301363 2.125548 0.199041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912519 4.0335824 2.4717395 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 231.7660741092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322195 A.U. after 10 cycles Convg = 0.5034D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015701 -0.000083998 0.000042664 2 6 -0.000050817 0.000237461 0.000084205 3 1 0.000026092 0.000040680 0.000010356 4 1 0.000060041 0.000023031 -0.000027386 5 1 0.000009494 -0.000017047 -0.000004624 6 6 0.000023892 -0.000173172 -0.000068455 7 1 -0.000014446 0.000000270 -0.000035776 8 1 -0.000005372 -0.000028360 0.000011740 9 6 -0.000024145 -0.000170413 0.000067876 10 6 0.000050021 0.000236801 -0.000083468 11 1 0.000005100 -0.000028553 -0.000012047 12 1 0.000014815 0.000000010 0.000035955 13 1 -0.000009346 -0.000017086 0.000004608 14 6 0.000016490 -0.000083278 -0.000042795 15 1 -0.000060286 0.000023118 0.000027648 16 1 -0.000025832 0.000040534 -0.000010501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237461 RMS 0.000070664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183055 RMS 0.000040389 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 Eigenvalues --- -0.04094 0.00831 0.01636 0.01860 0.02011 Eigenvalues --- 0.02056 0.02153 0.02318 0.02325 0.02474 Eigenvalues --- 0.02543 0.02712 0.02731 0.02851 0.03251 Eigenvalues --- 0.05204 0.10105 0.13707 0.14085 0.14477 Eigenvalues --- 0.14919 0.15277 0.15356 0.15523 0.15621 Eigenvalues --- 0.15776 0.16039 0.19284 0.32383 0.32568 Eigenvalues --- 0.33159 0.33453 0.34175 0.34966 0.36002 Eigenvalues --- 0.36483 0.36484 0.37330 0.43521 0.44185 Eigenvalues --- 0.46950 0.475671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R17 R5 R23 R19 R13 1 0.38050 -0.37639 0.22726 0.22715 -0.21197 R7 D1 D16 D14 D2 1 -0.21167 -0.15940 -0.15934 -0.15853 -0.15845 RFO step: Lambda0=5.596721035D-08 Lambda=-5.32739053D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047959 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 -0.00002 0.00000 0.00014 0.00014 2.62557 R2 2.03325 0.00004 0.00000 0.00010 0.00010 2.03335 R3 2.02994 0.00006 0.00000 0.00014 0.00014 2.03008 R4 5.05906 -0.00001 0.00000 -0.00063 -0.00063 5.05842 R5 3.81899 -0.00001 0.00000 -0.00091 -0.00091 3.81808 R6 4.52203 -0.00004 0.00000 -0.00151 -0.00151 4.52052 R7 4.64482 -0.00002 0.00000 -0.00157 -0.00157 4.64325 R8 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R9 2.62489 0.00018 0.00000 0.00029 0.00029 2.62517 R10 5.05761 0.00004 0.00000 0.00023 0.00023 5.05784 R11 5.24615 0.00003 0.00000 0.00053 0.00053 5.24668 R12 5.05904 -0.00001 0.00000 -0.00059 -0.00059 5.05845 R13 4.64483 -0.00002 0.00000 -0.00160 -0.00160 4.64323 R14 4.52203 -0.00004 0.00000 -0.00151 -0.00151 4.52052 R15 2.02994 0.00001 0.00000 0.00007 0.00007 2.03001 R16 2.03326 0.00004 0.00000 0.00008 0.00008 2.03334 R17 3.81748 -0.00003 0.00000 0.00015 0.00015 3.81763 R18 5.05760 0.00004 0.00000 0.00026 0.00026 5.05786 R19 4.64268 -0.00001 0.00000 -0.00002 -0.00002 4.64266 R20 4.51991 0.00002 0.00000 0.00026 0.00026 4.52017 R21 4.51992 0.00002 0.00000 0.00024 0.00024 4.52016 R22 5.24615 0.00003 0.00000 0.00055 0.00055 5.24670 R23 4.64266 -0.00001 0.00000 0.00002 0.00002 4.64268 R24 2.62489 0.00018 0.00000 0.00028 0.00028 2.62517 R25 2.03326 0.00004 0.00000 0.00008 0.00008 2.03334 R26 2.02994 0.00001 0.00000 0.00007 0.00007 2.03001 R27 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R28 2.62543 -0.00002 0.00000 0.00014 0.00014 2.62557 R29 2.02994 0.00006 0.00000 0.00014 0.00014 2.03008 R30 2.03325 0.00004 0.00000 0.00010 0.00010 2.03335 A1 2.07687 0.00002 0.00000 0.00022 0.00022 2.07708 A2 2.07449 0.00003 0.00000 0.00032 0.00032 2.07481 A3 1.98661 -0.00003 0.00000 -0.00004 -0.00004 1.98657 A4 2.06269 0.00002 0.00000 0.00007 0.00007 2.06276 A5 2.10319 0.00001 0.00000 -0.00003 -0.00003 2.10316 A6 2.06298 -0.00002 0.00000 -0.00010 -0.00010 2.06288 A7 2.07484 -0.00001 0.00000 -0.00005 -0.00005 2.07479 A8 2.07709 0.00001 0.00000 0.00009 0.00009 2.07718 A9 1.98647 0.00001 0.00000 0.00002 0.00002 1.98649 A10 2.07709 0.00001 0.00000 0.00008 0.00008 2.07717 A11 2.07484 -0.00001 0.00000 -0.00005 -0.00005 2.07479 A12 1.98647 0.00001 0.00000 0.00002 0.00002 1.98649 A13 2.06298 -0.00002 0.00000 -0.00010 -0.00010 2.06288 A14 2.10319 0.00001 0.00000 -0.00003 -0.00003 2.10316 A15 2.06269 0.00002 0.00000 0.00007 0.00007 2.06276 A16 2.07449 0.00003 0.00000 0.00032 0.00032 2.07481 A17 2.07687 0.00002 0.00000 0.00021 0.00021 2.07708 A18 1.98661 -0.00003 0.00000 -0.00004 -0.00004 1.98657 D1 -0.31544 0.00002 0.00000 0.00007 0.00007 -0.31537 D2 -3.10279 0.00001 0.00000 0.00029 0.00029 -3.10251 D3 -2.87028 -0.00002 0.00000 -0.00081 -0.00081 -2.87109 D4 0.62556 -0.00003 0.00000 -0.00059 -0.00059 0.62496 D5 -0.62462 0.00003 0.00000 -0.00019 -0.00019 -0.62480 D6 3.10299 0.00002 0.00000 -0.00031 -0.00031 3.10268 D7 2.87127 0.00001 0.00000 0.00000 0.00000 2.87127 D8 0.31570 0.00000 0.00000 -0.00013 -0.00013 0.31557 D9 0.31570 0.00000 0.00000 -0.00013 -0.00013 0.31557 D10 3.10299 0.00002 0.00000 -0.00031 -0.00031 3.10268 D11 2.87128 0.00001 0.00000 -0.00002 -0.00002 2.87127 D12 -0.62461 0.00003 0.00000 -0.00020 -0.00020 -0.62481 D13 0.62556 -0.00003 0.00000 -0.00060 -0.00060 0.62496 D14 -3.10280 0.00001 0.00000 0.00029 0.00029 -3.10251 D15 -2.87028 -0.00002 0.00000 -0.00082 -0.00082 -2.87109 D16 -0.31545 0.00002 0.00000 0.00007 0.00007 -0.31537 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001777 0.001800 YES RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-2.384086D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0759 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0001 ! ! R4 R(1,10) 2.6771 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0209 -DE/DX = 0.0 ! ! R6 R(1,15) 2.393 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4579 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(2,6) 1.389 -DE/DX = 0.0002 ! ! R10 R(2,9) 2.6764 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7761 -DE/DX = 0.0 ! ! R12 R(2,14) 2.6771 -DE/DX = 0.0 ! ! R13 R(3,14) 2.4579 -DE/DX = 0.0 ! ! R14 R(4,14) 2.393 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,8) 1.076 -DE/DX = 0.0 ! ! R17 R(6,9) 2.0201 -DE/DX = 0.0 ! ! R18 R(6,10) 2.6764 -DE/DX = 0.0 ! ! R19 R(6,11) 2.4568 -DE/DX = 0.0 ! ! R20 R(6,12) 2.3918 -DE/DX = 0.0 ! ! R21 R(7,9) 2.3918 -DE/DX = 0.0 ! ! R22 R(7,10) 2.7761 -DE/DX = 0.0 ! ! R23 R(8,9) 2.4568 -DE/DX = 0.0 ! ! R24 R(9,10) 1.389 -DE/DX = 0.0002 ! ! R25 R(9,11) 1.076 -DE/DX = 0.0 ! ! R26 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R27 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R28 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R29 R(14,15) 1.0742 -DE/DX = 0.0001 ! ! R30 R(14,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.9957 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8595 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.8244 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.1835 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.5041 -DE/DX = 0.0 ! ! A6 A(5,2,6) 118.2 -DE/DX = 0.0 ! ! A7 A(2,6,7) 118.8797 -DE/DX = 0.0 ! ! A8 A(2,6,8) 119.0084 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A10 A(10,9,11) 119.0086 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8795 -DE/DX = 0.0 ! ! A12 A(11,9,12) 113.8163 -DE/DX = 0.0 ! ! A13 A(9,10,13) 118.2 -DE/DX = 0.0 ! ! A14 A(9,10,14) 120.5039 -DE/DX = 0.0 ! ! A15 A(13,10,14) 118.1836 -DE/DX = 0.0 ! ! A16 A(10,14,15) 118.8593 -DE/DX = 0.0 ! ! A17 A(10,14,16) 118.9958 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8244 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.0735 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.7769 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -164.4549 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 35.8417 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -35.7879 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 177.7882 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 164.5119 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) 18.0881 -DE/DX = 0.0 ! ! D9 D(11,9,10,13) 18.0883 -DE/DX = 0.0 ! ! D10 D(11,9,10,14) 177.7884 -DE/DX = 0.0 ! ! D11 D(12,9,10,13) 164.5124 -DE/DX = 0.0 ! ! D12 D(12,9,10,14) -35.7874 -DE/DX = 0.0 ! ! D13 D(9,10,14,15) 35.8417 -DE/DX = 0.0 ! ! D14 D(9,10,14,16) -177.7771 -DE/DX = 0.0 ! ! D15 D(13,10,14,15) -164.4549 -DE/DX = 0.0 ! ! D16 D(13,10,14,16) -18.0738 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983895 1.205921 -0.232378 2 6 0 -1.405188 -0.000720 0.312356 3 1 0 -1.297130 2.125030 0.231074 4 1 0 -0.856499 1.277991 -1.296557 5 1 0 -1.772351 -0.001045 1.323630 6 6 0 -0.982341 -1.206286 -0.232817 7 1 0 -0.853899 -1.277799 -1.296907 8 1 0 -1.294355 -2.126166 0.229944 9 6 0 0.983385 -1.205447 0.232812 10 6 0 1.405179 0.000516 -0.312301 11 1 0 1.296202 -2.125032 -0.229992 12 1 0 0.855000 -1.277121 1.296898 13 1 0 1.772341 0.000565 -1.323575 14 6 0 0.982832 1.206760 0.232499 15 1 0 0.855375 1.278657 1.296682 16 1 0 1.295264 2.126169 -0.230900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389319 0.000000 3 H 1.075949 2.130047 0.000000 4 H 1.074197 2.127149 1.801468 0.000000 5 H 2.121224 1.075864 2.437152 3.056157 0.000000 6 C 2.412208 1.389029 3.378159 2.705367 2.121143 7 H 2.705362 2.127106 3.756385 2.555791 3.056283 8 H 3.378303 2.129929 4.251198 3.756356 2.437369 9 C 3.146631 2.676373 4.036438 3.448421 3.199148 10 C 2.677137 2.878951 3.480128 2.777749 3.573929 11 H 4.036595 3.479131 5.000099 4.165603 4.042411 12 H 3.447568 2.776143 4.164407 4.022914 2.920969 13 H 3.200067 3.573928 4.043753 2.922900 4.424086 14 C 2.020922 2.677129 2.457936 2.392953 3.200061 15 H 2.392955 2.777742 2.546595 3.107314 2.922894 16 H 2.457931 3.480118 2.633235 2.546589 4.043744 6 7 8 9 10 6 C 0.000000 7 H 1.074197 0.000000 8 H 1.075956 1.801389 0.000000 9 C 2.020121 2.391838 2.456792 0.000000 10 C 2.676367 2.776143 3.479122 1.389031 0.000000 11 H 2.456799 2.545398 2.631070 1.075955 2.129931 12 H 2.391834 3.106149 2.545387 1.074197 2.127105 13 H 3.199142 2.920969 4.042404 2.121145 1.075864 14 C 3.146619 3.447564 4.036580 2.412207 1.389319 15 H 3.448407 4.022908 4.165585 2.705362 2.127147 16 H 4.036427 4.164405 5.000086 3.378160 2.130048 11 12 13 14 15 11 H 0.000000 12 H 1.801390 0.000000 13 H 2.437374 3.056284 0.000000 14 C 3.378304 2.705356 2.121225 0.000000 15 H 3.756350 2.555779 3.056156 1.074197 0.000000 16 H 4.251201 3.756379 2.437157 1.075949 1.801467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977420 1.206165 0.256548 2 6 0 1.412438 -0.000304 -0.277681 3 1 0 1.301607 2.125404 -0.199048 4 1 0 0.823867 1.278160 1.317273 5 1 0 1.804357 -0.000465 -1.279620 6 6 0 0.976772 -1.206043 0.256913 7 1 0 0.822231 -1.277630 1.317521 8 1 0 1.300420 -2.125794 -0.198050 9 6 0 -0.976910 -1.205939 -0.256912 10 6 0 -1.412439 -0.000149 0.277683 11 1 0 -1.300664 -2.125654 0.198047 12 1 0 -0.822372 -1.277538 -1.317520 13 1 0 -1.804356 -0.000264 1.279623 14 6 0 -0.977281 1.206268 -0.256549 15 1 0 -0.823723 1.278240 -1.317275 16 1 0 -1.301363 2.125548 0.199041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912519 4.0335824 2.4717395 ********************************************************************** 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 -- -11.17060 -11.16997 -11.16989 -11.16968 -11.15032 Alpha occ. eigenvalues -- -11.15031 -1.10057 -1.03230 -0.95523 -0.87207 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65472 -0.63085 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50792 -0.50757 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28107 Alpha virt. eigenvalues -- 0.14417 0.20676 0.28002 0.28802 0.30975 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34112 0.37757 0.38027 Alpha virt. eigenvalues -- 0.38458 0.38826 0.41869 0.53029 0.53986 Alpha virt. eigenvalues -- 0.57313 0.57360 0.88002 0.88843 0.89362 Alpha virt. eigenvalues -- 0.93594 0.97946 0.98266 1.06965 1.07135 Alpha virt. eigenvalues -- 1.07495 1.09172 1.12133 1.14697 1.20028 Alpha virt. eigenvalues -- 1.26124 1.28961 1.29581 1.31550 1.33178 Alpha virt. eigenvalues -- 1.34296 1.38373 1.40628 1.41956 1.43387 Alpha virt. eigenvalues -- 1.45970 1.48858 1.61269 1.62732 1.67695 Alpha virt. eigenvalues -- 1.77724 1.95843 2.00062 2.28236 2.30812 Alpha virt. eigenvalues -- 2.75414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372769 0.438472 0.387654 0.397082 -0.042373 -0.112883 2 C 0.438472 5.303840 -0.044503 -0.049768 0.407698 0.438396 3 H 0.387654 -0.044503 0.471778 -0.024080 -0.002382 0.003388 4 H 0.397082 -0.049768 -0.024080 0.474421 0.002276 0.000554 5 H -0.042373 0.407698 -0.002382 0.002276 0.468734 -0.042387 6 C -0.112883 0.438396 0.003388 0.000554 -0.042387 5.373437 7 H 0.000553 -0.049737 -0.000042 0.001856 0.002275 0.397111 8 H 0.003387 -0.044495 -0.000062 -0.000042 -0.002380 0.387664 9 C -0.018448 -0.055878 0.000187 0.000459 0.000214 0.093257 10 C -0.055729 -0.052657 0.001080 -0.006375 0.000010 -0.055879 11 H 0.000187 0.001085 0.000000 -0.000011 -0.000016 -0.010561 12 H 0.000461 -0.006400 -0.000011 -0.000005 0.000399 -0.021033 13 H 0.000219 0.000010 -0.000016 0.000396 0.000004 0.000214 14 C 0.093424 -0.055730 -0.010518 -0.020955 0.000219 -0.018448 15 H -0.020955 -0.006375 -0.000560 0.000955 0.000396 0.000459 16 H -0.010518 0.001080 -0.000290 -0.000560 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000553 0.003387 -0.018448 -0.055729 0.000187 0.000461 2 C -0.049737 -0.044495 -0.055878 -0.052657 0.001085 -0.006400 3 H -0.000042 -0.000062 0.000187 0.001080 0.000000 -0.000011 4 H 0.001856 -0.000042 0.000459 -0.006375 -0.000011 -0.000005 5 H 0.002275 -0.002380 0.000214 0.000010 -0.000016 0.000399 6 C 0.397111 0.387664 0.093257 -0.055879 -0.010561 -0.021033 7 H 0.474370 -0.024071 -0.021032 -0.006400 -0.000564 0.000961 8 H -0.024071 0.471728 -0.010561 0.001085 -0.000293 -0.000564 9 C -0.021032 -0.010561 5.373436 0.438396 0.387664 0.397111 10 C -0.006400 0.001085 0.438396 5.303839 -0.044495 -0.049737 11 H -0.000564 -0.000293 0.387664 -0.044495 0.471727 -0.024071 12 H 0.000961 -0.000564 0.397111 -0.049737 -0.024071 0.474370 13 H 0.000399 -0.000016 -0.042387 0.407698 -0.002380 0.002275 14 C 0.000461 0.000187 -0.112883 0.438473 0.003387 0.000553 15 H -0.000005 -0.000011 0.000554 -0.049769 -0.000042 0.001856 16 H -0.000011 0.000000 0.003388 -0.044502 -0.000062 -0.000042 13 14 15 16 1 C 0.000219 0.093424 -0.020955 -0.010518 2 C 0.000010 -0.055730 -0.006375 0.001080 3 H -0.000016 -0.010518 -0.000560 -0.000290 4 H 0.000396 -0.020955 0.000955 -0.000560 5 H 0.000004 0.000219 0.000396 -0.000016 6 C 0.000214 -0.018448 0.000459 0.000187 7 H 0.000399 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042387 -0.112883 0.000554 0.003388 10 C 0.407698 0.438473 -0.049769 -0.044502 11 H -0.002380 0.003387 -0.000042 -0.000062 12 H 0.002275 0.000553 0.001856 -0.000042 13 H 0.468734 -0.042373 0.002276 -0.002382 14 C -0.042373 5.372771 0.397082 0.387654 15 H 0.002276 0.397082 0.474421 -0.024080 16 H -0.002382 0.387654 -0.024080 0.471778 Mulliken atomic charges: 1 1 C -0.433305 2 C -0.225039 3 H 0.218376 4 H 0.223797 5 H 0.207329 6 C -0.433478 7 H 0.223874 8 H 0.218445 9 C -0.433477 10 C -0.225039 11 H 0.218445 12 H 0.223875 13 H 0.207329 14 C -0.433306 15 H 0.223797 16 H 0.218376 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008868 2 C -0.017710 6 C 0.008841 9 C 0.008843 10 C -0.017710 14 C 0.008868 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0011 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3703 YY= -35.6436 ZZ= -36.8762 XY= 0.0005 XZ= -2.0241 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4069 YY= 3.3197 ZZ= 2.0872 XY= 0.0005 XZ= -2.0241 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0091 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0073 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0014 YYZ= 0.0000 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6398 YYYY= -308.1927 ZZZZ= -86.4933 XXXY= 0.0036 XXXZ= -13.2342 YYYX= 0.0012 YYYZ= 0.0007 ZZZX= -2.6503 ZZZY= 0.0002 XXYY= -111.4663 XXZZ= -73.4611 YYZZ= -68.8185 XXYZ= 0.0003 YYXZ= -4.0237 ZZXY= 0.0001 N-N= 2.317660741092D+02 E-N=-1.001874234286D+03 KE= 2.312281352776D+02 1|1|UNPC-CH-LAPTOP-20|FTS|RHF|3-21G|C6H10|EM207|11-Dec-2009|0||# opt=( ts,modredundant) hf/3-21g geom=connectivity||ts_chair_frozon_cordinate _part_2||0,1|C,-0.983894922,1.2059210351,-0.2323784353|C,-1.4051876475 ,-0.0007202692,0.3123563157|H,-1.2971297013,2.1250304311,0.2310739012| H,-0.8564985829,1.2779905188,-1.2965570454|H,-1.772351186,-0.001045088 9,1.3236296914|C,-0.9823406796,-1.2062860324,-0.2328172694|H,-0.853898 9217,-1.277798807,-1.2969072036|H,-1.2943548327,-2.1261662869,0.229943 8581|C,0.9833847745,-1.2054473911,0.232812289|C,1.4051791232,0.0005161 749,-0.312300948|H,1.2962024612,-2.1250324111,-0.2299920536|H,0.855000 3775,-1.2771214928,1.2968980581|H,1.7723411135,0.0005646133,-1.3235747 643|C,0.9828319346,1.2067595753,0.2324991978|H,0.8553754383,1.27865735 89,1.2966818815|H,1.2952641707,2.126168752,-0.2309001533||Version=IA32 W-G09RevA.02|State=1-A|HF=-231.6193222|RMSD=5.034e-009|RMSF=7.066e-005 |Dipole=0.0000002,-0.0004214,0.0000007|Quadrupole=-4.0905351,2.468136, 1.6223991,-0.0028464,-1.3660922,-0.0005793|PG=C01 [X(C6H10)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 16:45:59 2009.