Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Physical/CopeRNX/Gauche/Gau-1570.inp" -scrdir="/Users/yf1411/Documents/Physical/CopeRNX/Gauche/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1594. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=gauche_5.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- GUACHE 1,5 HEXADIENE- OPT ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.73694 2.96441 0.47204 H -2.54552 3.30425 1.46841 H -2.62796 1.92783 0.23012 C -3.39291 3.35774 -1.91756 C -2.51098 2.13211 -2.22022 H -3.16611 4.14035 -2.61108 H -4.42391 3.08687 -2.01012 H -2.7024 1.79226 -3.21659 H -2.73778 1.34949 -1.52669 C -1.02711 2.52196 -2.087 H -0.73507 3.28925 -1.40079 C -0.09119 1.89324 -2.83888 H -0.38323 1.12596 -3.5251 H 0.93981 2.16412 -2.74632 C -3.11741 3.84686 -0.48352 H -3.22639 4.88344 -0.24161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.3552 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 179.9998 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -0.0002 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) -180.0 estimate D2E/DX2 ! ! D5 D(6,4,5,8) -60.0 estimate D2E/DX2 ! ! D6 D(6,4,5,9) 180.0 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 60.0 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 60.0 estimate D2E/DX2 ! ! D9 D(7,4,5,9) -60.0 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -180.0 estimate D2E/DX2 ! ! D11 D(15,4,5,8) 180.0 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 60.0 estimate D2E/DX2 ! ! D13 D(15,4,5,10) -60.0 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -30.0 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 150.0 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -150.0 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 30.0 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 90.0 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -90.0 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 30.0 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -150.0 estimate D2E/DX2 ! ! D22 D(8,5,10,11) 150.0 estimate D2E/DX2 ! ! D23 D(8,5,10,12) -30.0 estimate D2E/DX2 ! ! D24 D(9,5,10,11) -90.0 estimate D2E/DX2 ! ! D25 D(9,5,10,12) 90.0 estimate D2E/DX2 ! ! D26 D(5,10,12,13) 0.0 estimate D2E/DX2 ! ! D27 D(5,10,12,14) 180.0 estimate D2E/DX2 ! ! D28 D(11,10,12,13) -180.0 estimate D2E/DX2 ! ! D29 D(11,10,12,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.736943 2.964412 0.472037 2 1 0 -2.545521 3.304254 1.468413 3 1 0 -2.627962 1.927830 0.230124 4 6 0 -3.392912 3.357742 -1.917559 5 6 0 -2.510976 2.132106 -2.220219 6 1 0 -3.166106 4.140354 -2.611085 7 1 0 -4.423912 3.086867 -2.010120 8 1 0 -2.702395 1.792263 -3.216595 9 1 0 -2.737782 1.349494 -1.526693 10 6 0 -1.027108 2.521963 -2.087000 11 1 0 -0.735066 3.289247 -1.400788 12 6 0 -0.091188 1.893241 -2.838884 13 1 0 -0.383231 1.125957 -3.525096 14 1 0 0.939811 2.164116 -2.746323 15 6 0 -3.117412 3.846861 -0.483522 16 1 0 -3.226393 4.883442 -0.241608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 3.490808 2.691159 0.000000 5 C 2.827019 3.870546 2.461624 1.540000 0.000000 6 H 3.327561 4.210284 3.641061 1.070000 2.148263 7 H 3.003658 3.959268 3.096368 1.070000 2.148263 8 H 3.870547 4.925447 3.450187 2.148263 1.070000 9 H 2.569607 3.581719 1.852819 2.148263 1.070000 10 C 3.109335 3.944429 2.878331 2.514809 1.540000 11 H 2.760526 3.392682 2.845415 2.708485 2.272510 12 C 4.371455 5.154368 3.981862 3.727598 2.509019 13 H 4.989684 5.861366 4.447864 4.077159 2.691159 14 H 4.951447 5.586721 4.652318 4.569911 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 2.425200 3.052261 2.272510 3.463607 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 2.468846 2.468846 0.000000 9 H 3.024610 2.468846 1.747303 0.000000 10 C 2.732978 3.444314 2.148263 2.148263 0.000000 11 H 2.845902 3.744306 3.067328 2.790944 1.070000 12 C 3.815302 4.569911 2.640315 3.003658 1.355200 13 H 4.203142 4.739981 2.432624 3.096368 2.105120 14 H 4.558767 5.492083 3.691218 3.959267 2.105120 15 C 2.148263 2.148263 3.444314 2.732978 2.948875 16 H 2.483995 2.790944 4.322095 3.791962 3.717379 11 12 13 14 15 11 H 0.000000 12 C 2.105120 0.000000 13 H 3.052261 1.070000 0.000000 14 H 2.425200 1.070000 1.853294 0.000000 15 C 2.613022 4.303765 4.912254 4.940947 0.000000 16 H 3.176770 5.051401 5.743131 5.570061 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.728638 -1.097432 0.410936 2 1 0 2.356234 -1.945147 0.230932 3 1 0 1.107554 -1.066855 1.281694 4 6 0 0.817117 1.157583 -0.204865 5 6 0 -0.437372 0.712347 0.569488 6 1 0 0.524915 1.589809 -1.139049 7 1 0 1.353346 1.882425 0.371297 8 1 0 -1.064970 1.560061 0.749491 9 1 0 -0.145170 0.280122 1.503672 10 6 0 -1.209141 -0.330884 -0.259754 11 1 0 -0.682172 -0.978814 -0.928627 12 6 0 -2.555725 -0.428295 -0.142333 13 1 0 -3.082694 0.219635 0.526539 14 1 0 -3.091954 -1.153137 -0.718495 15 6 0 1.720389 -0.062491 -0.463934 16 1 0 2.341474 -0.093068 -1.334692 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6790850 2.1742033 1.8779983 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3621143553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723301. 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. SCF Done: E(RHF) = -231.675096666 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -- -11.17884 -11.17084 -11.16672 -11.16488 -11.16043 Alpha occ. eigenvalues -- -11.15424 -1.10031 -1.03291 -0.96677 -0.87000 Alpha occ. eigenvalues -- -0.76605 -0.73921 -0.66760 -0.61970 -0.61121 Alpha occ. eigenvalues -- -0.58812 -0.55641 -0.52136 -0.49918 -0.47494 Alpha occ. eigenvalues -- -0.46744 -0.35938 -0.34292 Alpha virt. eigenvalues -- 0.16963 0.19204 0.28233 0.29255 0.30881 Alpha virt. eigenvalues -- 0.32217 0.33389 0.36652 0.37389 0.38662 Alpha virt. eigenvalues -- 0.39352 0.41456 0.43354 0.50307 0.51244 Alpha virt. eigenvalues -- 0.56924 0.59192 0.87829 0.90542 0.93931 Alpha virt. eigenvalues -- 0.96916 0.99329 1.00643 1.02426 1.05431 Alpha virt. eigenvalues -- 1.06356 1.08397 1.10198 1.11658 1.15789 Alpha virt. eigenvalues -- 1.18485 1.19448 1.32078 1.33733 1.34475 Alpha virt. eigenvalues -- 1.37190 1.38471 1.39636 1.42265 1.44066 Alpha virt. eigenvalues -- 1.45821 1.53240 1.56625 1.65571 1.68649 Alpha virt. eigenvalues -- 1.75507 1.82816 2.01404 2.06215 2.25907 Alpha virt. eigenvalues -- 2.54596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246404 0.394909 0.399760 -0.086698 -0.016261 0.002863 2 H 0.394909 0.457801 -0.018291 0.002506 0.000147 -0.000041 3 H 0.399760 -0.018291 0.456248 -0.002394 -0.002967 0.000042 4 C -0.086698 0.002506 -0.002394 5.444440 0.254753 0.384755 5 C -0.016261 0.000147 -0.002967 0.254753 5.453830 -0.042323 6 H 0.002863 -0.000041 0.000042 0.384755 -0.042323 0.498253 7 H -0.000339 -0.000061 0.000204 0.387660 -0.041410 -0.022929 8 H 0.000221 -0.000001 0.000139 -0.038675 0.395478 -0.001807 9 H -0.001958 0.000030 0.001291 -0.045667 0.384804 0.003367 10 C -0.005358 -0.000046 -0.000198 -0.090493 0.275078 0.000158 11 H 0.002169 0.000058 -0.000110 -0.003959 -0.030402 0.000344 12 C 0.000189 0.000001 0.000018 0.002510 -0.085258 0.000115 13 H -0.000005 0.000000 -0.000003 0.000015 -0.001287 0.000012 14 H 0.000001 0.000000 0.000000 -0.000076 0.002648 -0.000004 15 C 0.530115 -0.049270 -0.053325 0.271476 -0.081174 -0.046089 16 H -0.040138 -0.001496 0.001851 -0.030359 0.001981 -0.001650 7 8 9 10 11 12 1 C -0.000339 0.000221 -0.001958 -0.005358 0.002169 0.000189 2 H -0.000061 -0.000001 0.000030 -0.000046 0.000058 0.000001 3 H 0.000204 0.000139 0.001291 -0.000198 -0.000110 0.000018 4 C 0.387660 -0.038675 -0.045667 -0.090493 -0.003959 0.002510 5 C -0.041410 0.395478 0.384804 0.275078 -0.030402 -0.085258 6 H -0.022929 -0.001807 0.003367 0.000158 0.000344 0.000115 7 H 0.483816 -0.000969 -0.001582 0.003912 0.000078 -0.000039 8 H -0.000969 0.476695 -0.023027 -0.043655 0.001536 0.000018 9 H -0.001582 -0.023027 0.507014 -0.049710 0.001053 -0.001370 10 C 0.003912 -0.043655 -0.049710 5.307765 0.395350 0.535285 11 H 0.000078 0.001536 0.001053 0.395350 0.423514 -0.036997 12 C -0.000039 0.000018 -0.001370 0.535285 -0.036997 5.220818 13 H 0.000000 0.001540 0.000305 -0.054493 0.001866 0.399923 14 H 0.000000 0.000059 -0.000063 -0.051315 -0.001199 0.394761 15 C -0.043130 0.003764 -0.003345 -0.007439 0.003627 0.000253 16 H 0.000631 -0.000026 -0.000020 0.000017 -0.000099 0.000002 13 14 15 16 1 C -0.000005 0.000001 0.530115 -0.040138 2 H 0.000000 0.000000 -0.049270 -0.001496 3 H -0.000003 0.000000 -0.053325 0.001851 4 C 0.000015 -0.000076 0.271476 -0.030359 5 C -0.001287 0.002648 -0.081174 0.001981 6 H 0.000012 -0.000004 -0.046089 -0.001650 7 H 0.000000 0.000000 -0.043130 0.000631 8 H 0.001540 0.000059 0.003764 -0.000026 9 H 0.000305 -0.000063 -0.003345 -0.000020 10 C -0.054493 -0.051315 -0.007439 0.000017 11 H 0.001866 -0.001199 0.003627 -0.000099 12 C 0.399923 0.394761 0.000253 0.000002 13 H 0.468546 -0.019259 -0.000005 0.000000 14 H -0.019259 0.466604 0.000001 0.000000 15 C -0.000005 0.000001 5.310649 0.403109 16 H 0.000000 0.000000 0.403109 0.440613 Mulliken charges: 1 1 C -0.425873 2 H 0.213755 3 H 0.217735 4 C -0.449795 5 C -0.467636 6 H 0.224934 7 H 0.234157 8 H 0.228709 9 H 0.228878 10 C -0.214858 11 H 0.243170 12 C -0.430228 13 H 0.202845 14 H 0.207841 15 C -0.239216 16 H 0.225584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005617 4 C 0.009296 5 C -0.010049 10 C 0.028312 12 C -0.019543 15 C -0.013633 Electronic spatial extent (au): = 708.9068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3259 Y= 0.3380 Z= -0.0369 Tot= 0.4709 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7972 YY= -38.3389 ZZ= -38.5662 XY= -0.7124 XZ= -1.6602 YZ= 0.9657 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8965 YY= 0.5619 ZZ= 0.3346 XY= -0.7124 XZ= -1.6602 YZ= 0.9657 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0736 YYY= 1.1771 ZZZ= 0.1773 XYY= 2.4829 XXY= -2.5708 XXZ= -3.3743 XZZ= 2.5026 YZZ= -0.2301 YYZ= -0.1953 XYZ= -3.3274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.5498 YYYY= -209.9311 ZZZZ= -103.2301 XXXY= -3.4205 XXXZ= -16.9379 YYYX= -6.3634 YYYZ= 3.2251 ZZZX= -4.8900 ZZZY= -0.5328 XXYY= -137.1898 XXZZ= -128.7305 YYZZ= -51.8515 XXYZ= 10.2112 YYXZ= 3.7271 ZZXY= 1.2064 N-N= 2.213621143553D+02 E-N=-9.808733482186D+02 KE= 2.311578665896D+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 -0.017182965 0.040771613 -0.028548777 2 1 0.000644056 -0.003843544 0.003247285 3 1 0.002218277 0.001147173 0.009604173 4 6 0.011573742 0.000989494 0.020852028 5 6 0.016101040 0.023417694 0.004525828 6 1 0.000090255 0.006790009 -0.007570086 7 1 -0.011790416 0.000680221 -0.002415389 8 1 -0.000890743 -0.005626081 -0.007758003 9 1 -0.003273566 -0.008741115 -0.000150846 10 6 0.025134485 -0.037265592 -0.041159537 11 1 -0.003618687 -0.000510533 0.001075889 12 6 -0.032690614 0.028719094 0.031856393 13 1 0.004398551 -0.002374028 -0.003027266 14 1 0.003287390 -0.003061919 -0.003331057 15 6 0.007792616 -0.043967471 0.024620696 16 1 -0.001793421 0.002874986 -0.001821331 ------------------------------------------------------------------- Cartesian Forces: Max 0.043967471 RMS 0.017103136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042940193 RMS 0.012070518 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.41776718D-02 EMin= 2.36824087D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.24180369 RMS(Int)= 0.01265129 Iteration 2 RMS(Cart)= 0.01985615 RMS(Int)= 0.00071260 Iteration 3 RMS(Cart)= 0.00028038 RMS(Int)= 0.00069094 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00069094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00192 0.00000 0.00423 0.00423 2.02624 R2 2.02201 -0.00306 0.00000 -0.00674 -0.00674 2.01527 R3 2.56096 -0.03988 0.00000 -0.06231 -0.06231 2.49865 R4 2.91018 0.01270 0.00000 0.03563 0.03563 2.94581 R5 2.02201 0.00989 0.00000 0.02180 0.02180 2.04381 R6 2.02201 0.01140 0.00000 0.02512 0.02512 2.04713 R7 2.91018 0.00417 0.00000 0.01169 0.01169 2.92187 R8 2.02201 0.00917 0.00000 0.02021 0.02021 2.04222 R9 2.02201 0.00699 0.00000 0.01541 0.01541 2.03741 R10 2.91018 -0.00829 0.00000 -0.02326 -0.02326 2.88692 R11 2.02201 -0.00066 0.00000 -0.00146 -0.00146 2.02054 R12 2.56096 -0.04222 0.00000 -0.06595 -0.06595 2.49500 R13 2.02201 0.00244 0.00000 0.00539 0.00539 2.02739 R14 2.02201 0.00210 0.00000 0.00464 0.00464 2.02664 R15 2.02201 0.00256 0.00000 0.00563 0.00563 2.02764 A1 2.09440 -0.00949 0.00000 -0.04377 -0.04379 2.05061 A2 2.09440 -0.00012 0.00000 -0.00053 -0.00054 2.09385 A3 2.09440 0.00960 0.00000 0.04430 0.04429 2.13869 A4 1.91063 -0.01330 0.00000 -0.04577 -0.04657 1.86406 A5 1.91063 -0.00796 0.00000 -0.01364 -0.01436 1.89628 A6 1.91063 0.04294 0.00000 0.16421 0.16344 2.07407 A7 1.91063 0.00385 0.00000 -0.02855 -0.03095 1.87969 A8 1.91063 -0.01078 0.00000 -0.02794 -0.02834 1.88230 A9 1.91063 -0.01475 0.00000 -0.04830 -0.05068 1.85995 A10 1.91063 -0.00433 0.00000 -0.02121 -0.02034 1.89030 A11 1.91063 -0.00261 0.00000 0.00933 0.00747 1.91811 A12 1.91063 0.01774 0.00000 0.07121 0.07034 1.98098 A13 1.91063 -0.00036 0.00000 -0.02990 -0.03004 1.88060 A14 1.91063 -0.00807 0.00000 -0.04292 -0.04238 1.86825 A15 1.91063 -0.00237 0.00000 0.01348 0.01147 1.92210 A16 2.09440 -0.01009 0.00000 -0.03964 -0.03964 2.05476 A17 2.09440 0.01274 0.00000 0.04490 0.04490 2.13930 A18 2.09440 -0.00264 0.00000 -0.00526 -0.00526 2.08913 A19 2.09440 0.00366 0.00000 0.01690 0.01690 2.11130 A20 2.09440 0.00341 0.00000 0.01572 0.01572 2.11011 A21 2.09440 -0.00707 0.00000 -0.03262 -0.03262 2.06178 A22 2.09440 0.03762 0.00000 0.13259 0.13232 2.22671 A23 2.09440 -0.01603 0.00000 -0.05347 -0.05375 2.04065 A24 2.09440 -0.02159 0.00000 -0.07912 -0.07939 2.01500 D1 3.14159 0.00184 0.00000 0.03248 0.03265 -3.10895 D2 0.00000 -0.00052 0.00000 -0.01308 -0.01325 -0.01326 D3 0.00000 0.00120 0.00000 0.02311 0.02328 0.02328 D4 -3.14159 -0.00116 0.00000 -0.02246 -0.02263 3.11897 D5 -1.04720 0.00242 0.00000 0.00504 0.00463 -1.04257 D6 3.14159 0.00711 0.00000 0.04893 0.04881 -3.09279 D7 1.04720 0.00075 0.00000 -0.01691 -0.01775 1.02945 D8 1.04720 -0.00588 0.00000 -0.06632 -0.06663 0.98056 D9 -1.04720 -0.00119 0.00000 -0.02243 -0.02246 -1.06966 D10 3.14159 -0.00755 0.00000 -0.08826 -0.08901 3.05258 D11 3.14159 -0.00252 0.00000 -0.03327 -0.03241 3.10919 D12 1.04720 0.00217 0.00000 0.01062 0.01177 1.05897 D13 -1.04720 -0.00419 0.00000 -0.05522 -0.05479 -1.10198 D14 -0.52360 -0.00380 0.00000 -0.06230 -0.06138 -0.58498 D15 2.61799 -0.00144 0.00000 -0.01674 -0.01605 2.60194 D16 -2.61799 -0.00720 0.00000 -0.08969 -0.08926 -2.70725 D17 0.52360 -0.00484 0.00000 -0.04413 -0.04393 0.47966 D18 1.57080 0.00372 0.00000 -0.00804 -0.00904 1.56176 D19 -1.57080 0.00607 0.00000 0.03753 0.03629 -1.53451 D20 0.52360 0.00230 0.00000 0.03466 0.03538 0.55898 D21 -2.61799 0.00228 0.00000 0.03414 0.03487 -2.58313 D22 2.61799 0.00292 0.00000 0.02601 0.02563 2.64363 D23 -0.52360 0.00289 0.00000 0.02548 0.02512 -0.49848 D24 -1.57080 -0.00391 0.00000 -0.02864 -0.02899 -1.59979 D25 1.57080 -0.00394 0.00000 -0.02916 -0.02951 1.54129 D26 0.00000 0.00004 0.00000 0.00071 0.00071 0.00071 D27 3.14159 0.00009 0.00000 0.00142 0.00142 -3.14017 D28 -3.14159 0.00002 0.00000 0.00019 0.00019 -3.14141 D29 0.00000 0.00007 0.00000 0.00090 0.00090 0.00090 Item Value Threshold Converged? Maximum Force 0.042940 0.000450 NO RMS Force 0.012071 0.000300 NO Maximum Displacement 0.857827 0.001800 NO RMS Displacement 0.243018 0.001200 NO Predicted change in Energy=-1.917868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942156 3.108857 0.712920 2 1 0 -2.921059 3.587977 1.671926 3 1 0 -2.767445 2.057227 0.684066 4 6 0 -3.299486 3.307512 -1.829822 5 6 0 -2.409089 2.107950 -2.275098 6 1 0 -3.066122 4.131988 -2.489749 7 1 0 -4.338633 3.044410 -1.986273 8 1 0 -2.645672 1.872802 -3.303027 9 1 0 -2.637867 1.239703 -1.678256 10 6 0 -0.911895 2.406093 -2.217159 11 1 0 -0.567611 3.079502 -1.461359 12 6 0 -0.046758 1.866854 -3.056175 13 1 0 -0.369841 1.188822 -3.822267 14 1 0 0.999268 2.094127 -2.990339 15 6 0 -3.188416 3.818972 -0.374914 16 1 0 -3.372314 4.867354 -0.239390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072237 0.000000 3 H 1.066435 1.828294 0.000000 4 C 2.575401 3.533286 2.857607 0.000000 5 C 3.195971 4.246362 2.981216 1.558854 0.000000 6 H 3.364411 4.199588 3.803544 1.081538 2.138808 7 H 3.039728 3.960733 3.251749 1.083293 2.164143 8 H 4.212311 5.269518 3.993214 2.157822 1.080696 9 H 3.050255 4.101013 2.503139 2.176361 1.078152 10 C 3.633346 4.534156 3.461485 2.581314 1.527690 11 H 3.219754 3.951549 3.238389 2.766025 2.235425 12 C 4.912431 5.794723 4.629016 3.762935 2.499764 13 H 5.556192 6.515429 5.177806 4.128136 2.719754 14 H 5.502602 6.271943 5.262199 4.615018 3.482623 15 C 1.322229 2.077112 2.098190 1.546185 2.673135 16 H 2.045542 2.343836 3.019181 2.228875 3.561772 6 7 8 9 10 6 H 0.000000 7 H 1.748027 0.000000 8 H 2.437646 2.443895 0.000000 9 H 3.034343 2.498889 1.743776 0.000000 10 C 2.773755 3.493321 2.114117 2.151711 0.000000 11 H 2.899633 3.807541 3.027573 2.778104 1.069226 12 C 3.816836 4.577283 2.610618 3.000970 1.320299 13 H 4.208060 4.750305 2.432458 3.121428 2.086131 14 H 4.575027 5.514016 3.665017 3.959842 2.085108 15 C 2.141370 2.125894 3.557527 2.941842 3.251560 16 H 2.387181 2.703423 4.345252 3.971095 4.002879 11 12 13 14 15 11 H 0.000000 12 C 2.070082 0.000000 13 H 3.031117 1.072850 0.000000 14 H 2.400802 1.072454 1.840147 0.000000 15 C 2.931859 4.568364 5.171683 5.229937 0.000000 16 H 3.543442 5.291182 5.948399 5.862528 1.072981 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.161205 -0.975769 0.349679 2 1 0 2.975357 -1.618262 0.077553 3 1 0 1.653553 -1.184740 1.263956 4 6 0 0.720541 1.088329 -0.195005 5 6 0 -0.579731 0.655830 0.548140 6 1 0 0.416405 1.473651 -1.158723 7 1 0 1.179633 1.901111 0.354671 8 1 0 -1.216641 1.522892 0.650381 9 1 0 -0.337340 0.307335 1.539205 10 6 0 -1.384725 -0.405328 -0.200034 11 1 0 -0.845297 -1.111572 -0.794578 12 6 0 -2.701566 -0.475412 -0.135179 13 1 0 -3.263163 0.222744 0.454900 14 1 0 -3.239840 -1.232755 -0.670764 15 6 0 1.828246 0.036263 -0.433406 16 1 0 2.413521 0.176125 -1.321764 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4197796 1.8229737 1.6278605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0263602387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999475 -0.001761 -0.008078 -0.031340 Ang= -3.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722975. 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. SCF Done: E(RHF) = -231.684989471 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0021 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 -0.002223951 0.006707261 -0.011105434 2 1 0.000234132 -0.002136177 0.001942968 3 1 0.002197302 -0.005213308 0.000962822 4 6 0.004751455 0.003064699 0.007753004 5 6 0.005786936 0.010492085 0.008919528 6 1 -0.002122395 0.002811128 -0.000931982 7 1 -0.002068828 -0.000110843 -0.003294432 8 1 -0.004737044 -0.001626934 -0.001097159 9 1 -0.000559525 -0.003723438 0.003833698 10 6 -0.003823886 -0.005570674 -0.006461474 11 1 -0.001188337 0.001862867 0.004530648 12 6 -0.004550096 0.005543621 0.006632466 13 1 0.002688954 -0.000788198 -0.002262962 14 1 0.001020288 -0.002045230 -0.002028698 15 6 0.005273508 -0.012246651 -0.003003878 16 1 -0.000678513 0.002979792 -0.004389114 ------------------------------------------------------------------- Cartesian Forces: Max 0.012246651 RMS 0.004697858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019028645 RMS 0.004604701 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.89D-03 DEPred=-1.92D-02 R= 5.16D-01 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0916D+00 Trust test= 5.16D-01 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00243 0.01237 0.01248 Eigenvalues --- 0.02679 0.02681 0.02681 0.02683 0.03370 Eigenvalues --- 0.03957 0.05274 0.05438 0.09382 0.10164 Eigenvalues --- 0.12862 0.13426 0.15261 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.21237 0.22005 Eigenvalues --- 0.22030 0.26191 0.28328 0.28519 0.35922 Eigenvalues --- 0.36499 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40187 Eigenvalues --- 0.52123 0.54108 RFO step: Lambda=-4.28270555D-03 EMin= 2.36375932D-03 Quartic linear search produced a step of -0.22442. Iteration 1 RMS(Cart)= 0.14007259 RMS(Int)= 0.00484635 Iteration 2 RMS(Cart)= 0.00748598 RMS(Int)= 0.00018007 Iteration 3 RMS(Cart)= 0.00002641 RMS(Int)= 0.00017904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02624 0.00079 -0.00095 0.00329 0.00234 2.02858 R2 2.01527 0.00547 0.00151 0.00865 0.01016 2.02543 R3 2.49865 -0.00636 0.01398 -0.03433 -0.02035 2.47830 R4 2.94581 -0.00970 -0.00800 -0.01244 -0.02043 2.92537 R5 2.04381 0.00225 -0.00489 0.01323 0.00834 2.05215 R6 2.04713 0.00249 -0.00564 0.01502 0.00938 2.05651 R7 2.92187 -0.01760 -0.00262 -0.04282 -0.04544 2.87642 R8 2.04222 0.00243 -0.00454 0.01298 0.00844 2.05066 R9 2.03741 0.00524 -0.00346 0.01688 0.01342 2.05083 R10 2.88692 -0.00592 0.00522 -0.02477 -0.01955 2.86736 R11 2.02054 0.00399 0.00033 0.00767 0.00800 2.02854 R12 2.49500 -0.00315 0.01480 -0.03121 -0.01641 2.47860 R13 2.02739 0.00130 -0.00121 0.00481 0.00360 2.03099 R14 2.02664 0.00044 -0.00104 0.00273 0.00169 2.02833 R15 2.02764 0.00247 -0.00126 0.00732 0.00606 2.03370 A1 2.05061 -0.00271 0.00983 -0.02786 -0.01809 2.03252 A2 2.09385 0.00290 0.00012 0.01356 0.01363 2.10748 A3 2.13869 -0.00018 -0.00994 0.01444 0.00445 2.14314 A4 1.86406 0.00795 0.01045 0.01786 0.02861 1.89267 A5 1.89628 0.00329 0.00322 -0.00584 -0.00262 1.89366 A6 2.07407 -0.01903 -0.03668 -0.01053 -0.04704 2.02703 A7 1.87969 -0.00361 0.00695 -0.00726 0.00007 1.87975 A8 1.88230 0.00432 0.00636 0.00107 0.00783 1.89013 A9 1.85995 0.00779 0.01137 0.00430 0.01582 1.87577 A10 1.89030 -0.00120 0.00456 -0.01065 -0.00625 1.88405 A11 1.91811 0.00209 -0.00168 -0.00419 -0.00567 1.91243 A12 1.98098 -0.00536 -0.01579 0.00456 -0.01116 1.96981 A13 1.88060 -0.00094 0.00674 -0.00526 0.00154 1.88213 A14 1.86825 0.00523 0.00951 0.02592 0.03537 1.90362 A15 1.92210 0.00040 -0.00257 -0.01016 -0.01246 1.90965 A16 2.05476 -0.00548 0.00890 -0.03676 -0.02789 2.02687 A17 2.13930 0.00528 -0.01008 0.03480 0.02470 2.16400 A18 2.08913 0.00020 0.00118 0.00195 0.00311 2.09224 A19 2.11130 0.00247 -0.00379 0.01752 0.01373 2.12503 A20 2.11011 0.00180 -0.00353 0.01392 0.01040 2.12051 A21 2.06178 -0.00427 0.00732 -0.03144 -0.02412 2.03765 A22 2.22671 -0.00733 -0.02969 0.02370 -0.00630 2.22041 A23 2.04065 0.00849 0.01206 0.01626 0.02801 2.06866 A24 2.01500 -0.00115 0.01782 -0.03842 -0.02091 1.99410 D1 -3.10895 0.00013 -0.00733 -0.01362 -0.02135 -3.13030 D2 -0.01326 0.00047 0.00297 0.02804 0.03143 0.01817 D3 0.02328 0.00084 -0.00522 0.00445 -0.00118 0.02210 D4 3.11897 0.00118 0.00508 0.04611 0.05160 -3.11262 D5 -1.04257 -0.00190 -0.00104 0.02640 0.02534 -1.01723 D6 -3.09279 -0.00124 -0.01095 0.04125 0.03022 -3.06257 D7 1.02945 0.00054 0.00398 0.05446 0.05847 1.08792 D8 0.98056 -0.00032 0.01495 0.02433 0.03928 1.01984 D9 -1.06966 0.00034 0.00504 0.03918 0.04416 -1.02550 D10 3.05258 0.00212 0.01998 0.05239 0.07241 3.12499 D11 3.10919 -0.00099 0.00727 0.01737 0.02467 3.13386 D12 1.05897 -0.00033 -0.00264 0.03221 0.02955 1.08852 D13 -1.10198 0.00144 0.01230 0.04542 0.05781 -1.04418 D14 -0.58498 0.00198 0.01377 0.15594 0.16935 -0.41563 D15 2.60194 0.00142 0.00360 0.11360 0.11740 2.71934 D16 -2.70725 0.00126 0.02003 0.13851 0.15819 -2.54907 D17 0.47966 0.00070 0.00986 0.09617 0.10624 0.58590 D18 1.56176 -0.00053 0.00203 0.14424 0.14615 1.70791 D19 -1.53451 -0.00109 -0.00814 0.10190 0.09420 -1.44031 D20 0.55898 0.00102 -0.00794 0.07347 0.06539 0.62438 D21 -2.58313 0.00073 -0.00782 0.06048 0.05260 -2.53052 D22 2.64363 -0.00016 -0.00575 0.08039 0.07468 2.71831 D23 -0.49848 -0.00044 -0.00564 0.06740 0.06189 -0.43659 D24 -1.59979 0.00189 0.00651 0.08343 0.08990 -1.50989 D25 1.54129 0.00160 0.00662 0.07044 0.07711 1.61840 D26 0.00071 0.00055 -0.00016 0.01678 0.01669 0.01740 D27 -3.14017 0.00052 -0.00032 0.01598 0.01573 -3.12444 D28 -3.14141 0.00026 -0.00004 0.00354 0.00343 -3.13797 D29 0.00090 0.00023 -0.00020 0.00274 0.00247 0.00337 Item Value Threshold Converged? Maximum Force 0.019029 0.000450 NO RMS Force 0.004605 0.000300 NO Maximum Displacement 0.560010 0.001800 NO RMS Displacement 0.142855 0.001200 NO Predicted change in Energy=-2.389262D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775737 3.101910 0.597728 2 1 0 -2.717401 3.542342 1.574953 3 1 0 -2.471100 2.077498 0.516729 4 6 0 -3.342276 3.327463 -1.868026 5 6 0 -2.474833 2.113393 -2.280345 6 1 0 -3.107987 4.157151 -2.528338 7 1 0 -4.389124 3.070670 -2.017926 8 1 0 -2.692433 1.884090 -3.318444 9 1 0 -2.751288 1.249765 -1.684112 10 6 0 -0.987450 2.373873 -2.131442 11 1 0 -0.695434 2.983873 -1.297813 12 6 0 -0.074030 1.891188 -2.939538 13 1 0 -0.332685 1.280034 -3.784931 14 1 0 0.969997 2.088603 -2.787521 15 6 0 -3.189735 3.803232 -0.430222 16 1 0 -3.453581 4.835064 -0.275667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073476 0.000000 3 H 1.071814 1.823807 0.000000 4 C 2.540037 3.505816 2.829915 0.000000 5 C 3.057944 4.118745 2.797307 1.548041 0.000000 6 H 3.316054 4.167438 3.742060 1.085949 2.153911 7 H 3.073376 3.990727 3.330117 1.088257 2.156329 8 H 4.102003 5.166793 3.846420 2.146936 1.085163 9 H 2.939019 3.984791 2.367983 2.167930 1.085254 10 C 3.343109 4.253870 3.049896 2.554198 1.517343 11 H 2.816855 3.557109 2.695750 2.729280 2.211191 12 C 4.612734 5.485831 4.210277 3.727258 2.499553 13 H 5.338111 6.287548 4.869604 4.113894 2.747191 14 H 5.149488 5.894186 4.770674 4.579950 3.482053 15 C 1.311461 2.076509 2.095546 1.522138 2.605686 16 H 2.055752 2.374423 3.032710 2.195645 3.519116 6 7 8 9 10 6 H 0.000000 7 H 1.755640 0.000000 8 H 2.442081 2.445011 0.000000 9 H 3.048417 2.471768 1.754103 0.000000 10 C 2.798979 3.474161 2.134438 2.138889 0.000000 11 H 2.951472 3.764232 3.046388 2.717148 1.073458 12 C 3.809011 4.567339 2.645686 3.025761 1.311617 13 H 4.190361 4.773194 2.480102 3.203747 2.087876 14 H 4.579958 5.502445 3.706359 3.971035 2.084086 15 C 2.129326 2.120373 3.503176 2.878310 3.128462 16 H 2.377715 2.650243 4.306516 3.915521 3.947552 11 12 13 14 15 11 H 0.000000 12 C 2.067695 0.000000 13 H 3.036512 1.074756 0.000000 14 H 2.407155 1.073347 1.829095 0.000000 15 C 2.765068 4.433982 5.077729 5.079387 0.000000 16 H 3.475495 5.213826 5.890090 5.781047 1.076187 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 1.937499 -1.066974 0.327897 2 1 0 2.712617 -1.775316 0.104747 3 1 0 1.297225 -1.304255 1.154051 4 6 0 0.761564 1.121261 -0.201809 5 6 0 -0.534046 0.720613 0.544720 6 1 0 0.489258 1.507129 -1.179685 7 1 0 1.242711 1.926759 0.349528 8 1 0 -1.165967 1.600118 0.613452 9 1 0 -0.289666 0.407096 1.554552 10 6 0 -1.299679 -0.386413 -0.155730 11 1 0 -0.706220 -1.137259 -0.641886 12 6 0 -2.608336 -0.471139 -0.179720 13 1 0 -3.231604 0.265189 0.294052 14 1 0 -3.108837 -1.281244 -0.675000 15 6 0 1.793315 0.018701 -0.393526 16 1 0 2.458581 0.175492 -1.224800 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9998263 2.0118528 1.7347495 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1861298986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.001866 0.006988 0.012734 Ang= 1.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723119. 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. SCF Done: E(RHF) = -231.687713126 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 0.001577490 -0.002598519 0.004589074 2 1 0.000111269 -0.001144877 0.000579253 3 1 -0.000165103 -0.001246260 0.000418685 4 6 0.001124402 -0.000315955 0.002817577 5 6 0.001390885 0.003293296 0.002785771 6 1 -0.001280570 -0.000669923 -0.000010794 7 1 0.000501345 0.001727651 -0.002375219 8 1 -0.000423608 -0.002296445 0.001268885 9 1 -0.000906253 -0.000183951 0.000203559 10 6 -0.005439463 0.001874709 0.001866255 11 1 -0.000293374 -0.000403797 0.000632232 12 6 0.003801074 -0.001050924 -0.003657476 13 1 0.001094139 -0.000169536 -0.000494652 14 1 0.000305510 -0.000521505 -0.000827457 15 6 0.000785426 0.003883527 -0.007983009 16 1 -0.002183171 -0.000177491 0.000187316 ------------------------------------------------------------------- Cartesian Forces: Max 0.007983009 RMS 0.002214672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007528490 RMS 0.001593149 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.72D-03 DEPred=-2.39D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 8.4853D-01 1.2581D+00 Trust test= 1.14D+00 RLast= 4.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00238 0.00285 0.01257 0.01332 Eigenvalues --- 0.02678 0.02681 0.02682 0.02733 0.03584 Eigenvalues --- 0.04035 0.05294 0.05469 0.09249 0.09762 Eigenvalues --- 0.12921 0.13323 0.15097 0.15999 0.16000 Eigenvalues --- 0.16000 0.16053 0.16172 0.21411 0.22011 Eigenvalues --- 0.22323 0.26029 0.28163 0.28520 0.30942 Eigenvalues --- 0.36902 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.37417 Eigenvalues --- 0.53961 0.60661 RFO step: Lambda=-2.45338691D-03 EMin= 2.10749641D-03 Quartic linear search produced a step of -0.00416. Iteration 1 RMS(Cart)= 0.11544095 RMS(Int)= 0.00380582 Iteration 2 RMS(Cart)= 0.00756349 RMS(Int)= 0.00016796 Iteration 3 RMS(Cart)= 0.00002654 RMS(Int)= 0.00016709 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02858 0.00006 -0.00001 0.00088 0.00087 2.02945 R2 2.02543 0.00111 -0.00004 0.00579 0.00575 2.03119 R3 2.47830 0.00753 0.00008 0.00680 0.00688 2.48519 R4 2.92537 -0.00116 0.00008 -0.00965 -0.00957 2.91581 R5 2.05215 -0.00078 -0.00003 0.00063 0.00060 2.05274 R6 2.05651 -0.00056 -0.00004 0.00151 0.00147 2.05798 R7 2.87642 -0.00247 0.00019 -0.02156 -0.02137 2.85506 R8 2.05066 -0.00064 -0.00004 0.00100 0.00097 2.05163 R9 2.05083 0.00049 -0.00006 0.00531 0.00525 2.05609 R10 2.86736 -0.00081 0.00008 -0.00863 -0.00855 2.85881 R11 2.02854 0.00018 -0.00003 0.00283 0.00280 2.03134 R12 2.47860 0.00733 0.00007 0.00762 0.00769 2.48628 R13 2.03099 0.00022 -0.00001 0.00166 0.00165 2.03264 R14 2.02833 0.00008 -0.00001 0.00074 0.00073 2.02906 R15 2.03370 0.00039 -0.00003 0.00282 0.00280 2.03649 A1 2.03252 -0.00111 0.00008 -0.01226 -0.01224 2.02028 A2 2.10748 0.00141 -0.00006 0.01227 0.01215 2.11963 A3 2.14314 -0.00029 -0.00002 0.00018 0.00010 2.14324 A4 1.89267 0.00082 -0.00012 0.01533 0.01529 1.90796 A5 1.89366 0.00067 0.00001 -0.00132 -0.00132 1.89234 A6 2.02703 -0.00241 0.00020 -0.01916 -0.01894 2.00809 A7 1.87975 -0.00148 0.00000 -0.01989 -0.01989 1.85986 A8 1.89013 0.00154 -0.00003 0.01720 0.01723 1.90736 A9 1.87577 0.00084 -0.00007 0.00678 0.00664 1.88241 A10 1.88405 0.00053 0.00003 -0.00159 -0.00158 1.88247 A11 1.91243 -0.00063 0.00002 -0.00100 -0.00103 1.91141 A12 1.96981 0.00052 0.00005 0.00289 0.00292 1.97273 A13 1.88213 -0.00075 -0.00001 -0.01471 -0.01472 1.86741 A14 1.90362 -0.00081 -0.00015 0.00183 0.00169 1.90532 A15 1.90965 0.00107 0.00005 0.01147 0.01151 1.92116 A16 2.02687 -0.00089 0.00012 -0.01307 -0.01297 2.01390 A17 2.16400 0.00094 -0.00010 0.01172 0.01161 2.17561 A18 2.09224 -0.00004 -0.00001 0.00145 0.00143 2.09367 A19 2.12503 0.00092 -0.00006 0.00960 0.00955 2.13457 A20 2.12051 0.00057 -0.00004 0.00659 0.00655 2.12706 A21 2.03765 -0.00150 0.00010 -0.01620 -0.01610 2.02155 A22 2.22041 -0.00237 0.00003 -0.01077 -0.01146 2.20895 A23 2.06866 0.00148 -0.00012 0.01469 0.01384 2.08250 A24 1.99410 0.00090 0.00009 -0.00353 -0.00415 1.98994 D1 -3.13030 0.00095 0.00009 0.04864 0.04893 -3.08136 D2 0.01817 -0.00037 -0.00013 -0.02588 -0.02621 -0.00804 D3 0.02210 0.00015 0.00000 0.02783 0.02803 0.05013 D4 -3.11262 -0.00117 -0.00021 -0.04669 -0.04711 3.12345 D5 -1.01723 -0.00037 -0.00011 -0.15429 -0.15439 -1.17161 D6 -3.06257 0.00058 -0.00013 -0.13528 -0.13542 3.08520 D7 1.08792 -0.00069 -0.00024 -0.15127 -0.15151 0.93641 D8 1.01984 -0.00132 -0.00016 -0.17027 -0.17045 0.84939 D9 -1.02550 -0.00037 -0.00018 -0.15127 -0.15149 -1.17699 D10 3.12499 -0.00164 -0.00030 -0.16725 -0.16758 2.95741 D11 3.13386 -0.00135 -0.00010 -0.17559 -0.17565 2.95821 D12 1.08852 -0.00041 -0.00012 -0.15658 -0.15669 0.93183 D13 -1.04418 -0.00168 -0.00024 -0.17257 -0.17278 -1.21696 D14 -0.41563 -0.00024 -0.00070 0.01582 0.01526 -0.40036 D15 2.71934 0.00103 -0.00049 0.08769 0.08704 2.80639 D16 -2.54907 -0.00085 -0.00066 -0.00451 -0.00498 -2.55405 D17 0.58590 0.00042 -0.00044 0.06737 0.06680 0.65270 D18 1.70791 -0.00034 -0.00061 0.00644 0.00597 1.71387 D19 -1.44031 0.00093 -0.00039 0.07831 0.07775 -1.36256 D20 0.62438 0.00044 -0.00027 0.12699 0.12675 0.75113 D21 -2.53052 0.00062 -0.00022 0.13531 0.13510 -2.39542 D22 2.71831 0.00089 -0.00031 0.12810 0.12781 2.84611 D23 -0.43659 0.00107 -0.00026 0.13642 0.13616 -0.30044 D24 -1.50989 0.00012 -0.00037 0.11802 0.11764 -1.39225 D25 1.61840 0.00031 -0.00032 0.12634 0.12598 1.74438 D26 0.01740 -0.00004 -0.00007 0.00037 0.00029 0.01768 D27 -3.12444 -0.00011 -0.00007 -0.00228 -0.00236 -3.12681 D28 -3.13797 0.00015 -0.00001 0.00889 0.00889 -3.12908 D29 0.00337 0.00007 -0.00001 0.00623 0.00624 0.00961 Item Value Threshold Converged? Maximum Force 0.007528 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.360996 0.001800 NO RMS Displacement 0.116359 0.001200 NO Predicted change in Energy=-1.663819D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.872611 3.090706 0.616695 2 1 0 -2.898656 3.494697 1.611408 3 1 0 -2.574320 2.061035 0.538476 4 6 0 -3.273216 3.352139 -1.863330 5 6 0 -2.431753 2.100079 -2.187466 6 1 0 -2.976870 4.164386 -2.520905 7 1 0 -4.315911 3.134122 -2.089717 8 1 0 -2.711391 1.758657 -3.179395 9 1 0 -2.685565 1.301814 -1.493081 10 6 0 -0.942352 2.363134 -2.154268 11 1 0 -0.598691 2.964040 -1.331892 12 6 0 -0.082427 1.908410 -3.040147 13 1 0 -0.386149 1.313672 -3.883363 14 1 0 0.969220 2.111908 -2.965779 15 6 0 -3.198626 3.819291 -0.428473 16 1 0 -3.505779 4.842060 -0.283678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073937 0.000000 3 H 1.074857 1.819825 0.000000 4 C 2.525739 3.497773 2.814974 0.000000 5 C 3.006496 4.073623 2.729947 1.542978 0.000000 6 H 3.317860 4.186957 3.734427 1.086265 2.160948 7 H 3.067519 3.979567 3.330474 1.089035 2.151477 8 H 4.026244 5.099087 3.732664 2.141695 1.085674 9 H 2.772413 3.806835 2.171638 2.164775 1.088034 10 C 3.454490 4.391796 3.163140 2.548668 1.512817 11 H 2.997290 3.772857 2.866496 2.754294 2.199671 12 C 4.749257 5.664311 4.363412 3.694644 2.506618 13 H 5.439748 6.423555 4.989920 4.070754 2.771100 14 H 5.343391 6.150058 4.983880 4.555418 3.488915 15 C 1.315104 2.087212 2.101479 1.510831 2.576402 16 H 2.068530 2.403193 3.045925 2.183861 3.506623 6 7 8 9 10 6 H 0.000000 7 H 1.743674 0.000000 8 H 2.508310 2.377769 0.000000 9 H 3.055421 2.524154 1.747291 0.000000 10 C 2.741933 3.461141 2.132083 2.145311 0.000000 11 H 2.917245 3.797494 3.054459 2.672830 1.074939 12 C 3.706325 4.508667 2.636906 3.088317 1.315685 13 H 4.085914 4.687668 2.469886 3.316761 2.097737 14 H 4.470146 5.453900 3.703690 4.022754 2.091834 15 C 2.132262 2.116015 3.471481 2.781063 3.192106 16 H 2.396700 2.614412 4.303905 3.829980 4.026828 11 12 13 14 15 11 H 0.000000 12 C 2.073408 0.000000 13 H 3.046128 1.075627 0.000000 14 H 2.419517 1.073733 1.821035 0.000000 15 C 2.882236 4.492551 5.111206 5.169528 0.000000 16 H 3.616196 5.284295 5.927845 5.888380 1.077667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.026291 -1.010448 0.291729 2 1 0 2.857503 -1.658285 0.085012 3 1 0 1.405461 -1.297396 1.120915 4 6 0 0.717525 1.094300 -0.194613 5 6 0 -0.500208 0.588499 0.606681 6 1 0 0.381541 1.483591 -1.151451 7 1 0 1.159712 1.931671 0.343232 8 1 0 -1.109266 1.449179 0.865460 9 1 0 -0.161915 0.145757 1.541216 10 6 0 -1.344054 -0.403889 -0.162544 11 1 0 -0.795362 -1.148911 -0.709694 12 6 0 -2.659451 -0.404500 -0.190036 13 1 0 -3.245664 0.329545 0.333896 14 1 0 -3.214652 -1.139684 -0.741543 15 6 0 1.801908 0.068152 -0.426445 16 1 0 2.470584 0.311848 -1.235672 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4772132 1.9275329 1.7133861 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9222134123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999635 -0.025755 -0.006589 -0.004780 Ang= -3.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723189. 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. SCF Done: E(RHF) = -231.688758046 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 0.001286844 -0.001811652 0.002801963 2 1 0.000451879 0.000434760 -0.000594297 3 1 -0.000087486 0.001737796 0.000159732 4 6 0.000635121 -0.001381158 -0.001452969 5 6 -0.001198029 -0.001963107 -0.004375630 6 1 0.000759126 -0.001129372 0.000348465 7 1 0.000470468 0.000946849 -0.000146943 8 1 0.000931610 -0.001713568 0.000748903 9 1 0.000543307 0.001689493 -0.001195672 10 6 -0.001624653 0.001006061 0.001937654 11 1 0.000640283 -0.000763750 0.000608214 12 6 0.000743370 0.000061184 -0.001893199 13 1 -0.000590691 0.000036013 0.000794124 14 1 -0.000263914 0.000516727 0.000397815 15 6 -0.003744953 0.003013915 0.000192641 16 1 0.001047718 -0.000680190 0.001669199 ------------------------------------------------------------------- Cartesian Forces: Max 0.004375630 RMS 0.001438898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004798111 RMS 0.001222432 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.04D-03 DEPred=-1.66D-03 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 1.4270D+00 1.7945D+00 Trust test= 6.28D-01 RLast= 5.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.00232 0.00437 0.01266 0.01602 Eigenvalues --- 0.02681 0.02681 0.02704 0.02775 0.03719 Eigenvalues --- 0.04292 0.05236 0.05341 0.09311 0.09628 Eigenvalues --- 0.12883 0.13187 0.15409 0.15999 0.16000 Eigenvalues --- 0.16006 0.16085 0.16261 0.21644 0.22111 Eigenvalues --- 0.23252 0.25999 0.28169 0.28673 0.33038 Eigenvalues --- 0.37134 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37328 0.37984 Eigenvalues --- 0.54078 0.56458 RFO step: Lambda=-1.08703043D-03 EMin= 1.78350992D-03 Quartic linear search produced a step of -0.13812. Iteration 1 RMS(Cart)= 0.09261503 RMS(Int)= 0.00471238 Iteration 2 RMS(Cart)= 0.00695748 RMS(Int)= 0.00003500 Iteration 3 RMS(Cart)= 0.00002352 RMS(Int)= 0.00003128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02945 -0.00040 -0.00012 -0.00053 -0.00065 2.02879 R2 2.03119 -0.00170 -0.00079 -0.00192 -0.00272 2.02847 R3 2.48519 0.00209 -0.00095 0.00636 0.00541 2.49059 R4 2.91581 0.00110 0.00132 0.00106 0.00238 2.91818 R5 2.05274 -0.00085 -0.00008 -0.00168 -0.00176 2.05098 R6 2.05798 -0.00061 -0.00020 -0.00079 -0.00099 2.05698 R7 2.85506 0.00480 0.00295 0.00731 0.01026 2.86532 R8 2.05163 -0.00039 -0.00013 -0.00058 -0.00071 2.05091 R9 2.05609 -0.00213 -0.00073 -0.00282 -0.00354 2.05254 R10 2.85881 -0.00089 0.00118 -0.00532 -0.00414 2.85467 R11 2.03134 0.00024 -0.00039 0.00113 0.00074 2.03208 R12 2.48628 0.00019 -0.00106 0.00356 0.00250 2.48878 R13 2.03264 -0.00048 -0.00023 -0.00042 -0.00065 2.03199 R14 2.02906 -0.00013 -0.00010 0.00002 -0.00008 2.02898 R15 2.03649 -0.00072 -0.00039 -0.00060 -0.00099 2.03551 A1 2.02028 0.00026 0.00169 -0.00384 -0.00218 2.01810 A2 2.11963 -0.00067 -0.00168 0.00116 -0.00055 2.11909 A3 2.14324 0.00042 -0.00001 0.00279 0.00275 2.14599 A4 1.90796 -0.00176 -0.00211 -0.00943 -0.01152 1.89645 A5 1.89234 -0.00038 0.00018 0.00467 0.00472 1.89705 A6 2.00809 0.00340 0.00262 0.01186 0.01441 2.02250 A7 1.85986 0.00045 0.00275 -0.01189 -0.00914 1.85072 A8 1.90736 -0.00108 -0.00238 -0.00204 -0.00437 1.90298 A9 1.88241 -0.00079 -0.00092 0.00528 0.00423 1.88664 A10 1.88247 0.00218 0.00022 0.01546 0.01569 1.89816 A11 1.91141 0.00087 0.00014 -0.00046 -0.00034 1.91107 A12 1.97273 -0.00327 -0.00040 -0.00805 -0.00845 1.96428 A13 1.86741 -0.00087 0.00203 -0.01037 -0.00835 1.85906 A14 1.90532 0.00061 -0.00023 0.00196 0.00175 1.90707 A15 1.92116 0.00062 -0.00159 0.00153 -0.00008 1.92108 A16 2.01390 0.00084 0.00179 -0.00101 0.00078 2.01468 A17 2.17561 -0.00077 -0.00160 0.00161 0.00000 2.17560 A18 2.09367 -0.00007 -0.00020 -0.00056 -0.00077 2.09290 A19 2.13457 -0.00065 -0.00132 0.00046 -0.00086 2.13372 A20 2.12706 -0.00033 -0.00090 0.00091 0.00001 2.12706 A21 2.02155 0.00098 0.00222 -0.00137 0.00085 2.02240 A22 2.20895 0.00197 0.00158 0.00574 0.00732 2.21627 A23 2.08250 -0.00285 -0.00191 -0.00901 -0.01094 2.07157 A24 1.98994 0.00093 0.00057 0.00425 0.00481 1.99476 D1 -3.08136 -0.00108 -0.00676 -0.01921 -0.02593 -3.10729 D2 -0.00804 0.00002 0.00362 -0.00051 0.00307 -0.00497 D3 0.05013 -0.00021 -0.00387 -0.00590 -0.00973 0.04040 D4 3.12345 0.00088 0.00651 0.01281 0.01928 -3.14045 D5 -1.17161 0.00045 0.02132 -0.02416 -0.00285 -1.17446 D6 3.08520 -0.00018 0.01870 -0.02014 -0.00145 3.08375 D7 0.93641 0.00066 0.02093 -0.01614 0.00476 0.94117 D8 0.84939 -0.00017 0.02354 -0.04082 -0.01729 0.83210 D9 -1.17699 -0.00080 0.02092 -0.03680 -0.01589 -1.19288 D10 2.95741 0.00004 0.02315 -0.03279 -0.00968 2.94773 D11 2.95821 0.00080 0.02426 -0.02264 0.00167 2.95987 D12 0.93183 0.00017 0.02164 -0.01862 0.00306 0.93490 D13 -1.21696 0.00101 0.02386 -0.01461 0.00928 -1.20768 D14 -0.40036 0.00022 -0.00211 0.10401 0.10190 -0.29846 D15 2.80639 -0.00070 -0.01202 0.08661 0.07453 2.88092 D16 -2.55405 0.00093 0.00069 0.10946 0.11017 -2.44388 D17 0.65270 0.00002 -0.00923 0.09206 0.08280 0.73550 D18 1.71387 0.00139 -0.00082 0.12173 0.12097 1.83484 D19 -1.36256 0.00047 -0.01074 0.10433 0.09360 -1.26897 D20 0.75113 -0.00010 -0.01751 0.16779 0.15028 0.90141 D21 -2.39542 -0.00004 -0.01866 0.17590 0.15724 -2.23818 D22 2.84611 0.00096 -0.01765 0.18350 0.16584 3.01195 D23 -0.30044 0.00102 -0.01881 0.19160 0.17280 -0.12764 D24 -1.39225 0.00062 -0.01625 0.17297 0.15672 -1.23553 D25 1.74438 0.00069 -0.01740 0.18107 0.16367 1.90806 D26 0.01768 -0.00032 -0.00004 -0.01081 -0.01085 0.00683 D27 -3.12681 -0.00025 0.00033 -0.00992 -0.00958 -3.13639 D28 -3.12908 -0.00025 -0.00123 -0.00236 -0.00360 -3.13268 D29 0.00961 -0.00018 -0.00086 -0.00147 -0.00233 0.00728 Item Value Threshold Converged? Maximum Force 0.004798 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.401639 0.001800 NO RMS Displacement 0.093651 0.001200 NO Predicted change in Energy=-7.078445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.836883 3.135502 0.615622 2 1 0 -2.868823 3.561939 1.600369 3 1 0 -2.473622 2.127068 0.557919 4 6 0 -3.262998 3.335117 -1.878171 5 6 0 -2.450919 2.057446 -2.182720 6 1 0 -2.919152 4.129418 -2.533000 7 1 0 -4.304171 3.157780 -2.141536 8 1 0 -2.708204 1.709365 -3.177965 9 1 0 -2.743393 1.269443 -1.494786 10 6 0 -0.959809 2.286583 -2.104774 11 1 0 -0.610694 2.751502 -1.200169 12 6 0 -0.101823 1.961606 -3.049633 13 1 0 -0.410389 1.502837 -3.971888 14 1 0 0.951581 2.141085 -2.945037 15 6 0 -3.216607 3.822464 -0.443115 16 1 0 -3.569190 4.830995 -0.306032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073590 0.000000 3 H 1.073419 1.817070 0.000000 4 C 2.537799 3.508143 2.831436 0.000000 5 C 3.023556 4.092665 2.741617 1.544237 0.000000 6 H 3.302795 4.172446 3.709674 1.085331 2.152907 7 H 3.123356 4.028079 3.420575 1.088509 2.155685 8 H 4.054840 5.127407 3.766475 2.154143 1.085296 9 H 2.818640 3.853732 2.240957 2.164251 1.086160 10 C 3.412422 4.358779 3.067085 2.540758 1.510625 11 H 2.898356 3.687678 2.636530 2.799108 2.198533 12 C 4.721512 5.642683 4.320560 3.640314 2.505788 13 H 5.440470 6.429140 5.016547 3.984756 2.769923 14 H 5.293356 6.105328 4.899277 4.508502 3.487854 15 C 1.317964 2.089175 2.104391 1.516261 2.593800 16 H 2.064077 2.394866 3.042680 2.191581 3.530590 6 7 8 9 10 6 H 0.000000 7 H 1.736549 0.000000 8 H 2.513391 2.391486 0.000000 9 H 3.047660 2.533798 1.740075 0.000000 10 C 2.723682 3.456168 2.131151 2.141923 0.000000 11 H 3.000678 3.833146 3.065497 2.613752 1.075333 12 C 3.592167 4.462646 2.621701 3.142377 1.317007 13 H 3.906817 4.609834 2.439861 3.410779 2.098150 14 H 4.371020 5.413152 3.692515 4.063966 2.092994 15 C 2.133148 2.123496 3.493289 2.801403 3.195807 16 H 2.423664 2.590159 4.328264 3.844441 4.064280 11 12 13 14 15 11 H 0.000000 12 C 2.074464 0.000000 13 H 3.046590 1.075284 0.000000 14 H 2.420305 1.073691 1.821194 0.000000 15 C 2.917340 4.467506 5.070283 5.143971 0.000000 16 H 3.725113 5.270994 5.873087 5.885349 1.077145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022587 -1.010412 0.261343 2 1 0 2.864413 -1.642312 0.050088 3 1 0 1.379329 -1.343387 1.053539 4 6 0 0.687020 1.096435 -0.205431 5 6 0 -0.509105 0.599688 0.635519 6 1 0 0.318476 1.429852 -1.170290 7 1 0 1.109976 1.976609 0.275458 8 1 0 -1.144104 1.446999 0.873652 9 1 0 -0.148771 0.208102 1.582389 10 6 0 -1.325795 -0.449145 -0.082086 11 1 0 -0.767560 -1.279747 -0.475548 12 6 0 -2.631669 -0.399087 -0.245471 13 1 0 -3.225475 0.417176 0.125131 14 1 0 -3.168729 -1.173403 -0.760071 15 6 0 1.804888 0.095220 -0.422188 16 1 0 2.494884 0.363912 -1.204462 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3530354 1.9529214 1.7250334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9787097074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003899 0.000750 -0.003476 Ang= 0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723204. 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. SCF Done: E(RHF) = -231.689460862 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000781801 0.000282268 -0.000859520 2 1 -0.000254953 0.000571065 -0.000401361 3 1 -0.000568314 0.000243595 -0.000403761 4 6 -0.000263637 0.000258561 -0.001243143 5 6 -0.000487565 -0.002005929 -0.001255435 6 1 0.001019970 0.000321114 0.000404108 7 1 -0.000032792 0.000026475 0.000905338 8 1 0.000141904 0.000563619 0.000111973 9 1 0.000286104 0.000666052 0.000664056 10 6 0.000554820 0.000092470 0.000624008 11 1 0.000536123 -0.000399857 -0.000472552 12 6 -0.000341837 0.000507529 -0.000333819 13 1 -0.000625559 -0.000053536 0.000567205 14 1 -0.000223559 0.000371253 0.000478483 15 6 -0.000583544 -0.001068171 0.001150387 16 1 0.000061038 -0.000376508 0.000064034 ------------------------------------------------------------------- Cartesian Forces: Max 0.002005929 RMS 0.000636411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001920925 RMS 0.000490133 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -7.03D-04 DEPred=-7.08D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 2.4000D+00 1.4000D+00 Trust test= 9.93D-01 RLast= 4.67D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00231 0.00462 0.01258 0.01556 Eigenvalues --- 0.02671 0.02681 0.02686 0.02831 0.03627 Eigenvalues --- 0.04382 0.05264 0.05454 0.09351 0.09815 Eigenvalues --- 0.12878 0.13243 0.14932 0.15994 0.16000 Eigenvalues --- 0.16006 0.16091 0.16285 0.21329 0.22075 Eigenvalues --- 0.22632 0.25995 0.28173 0.28773 0.33492 Eigenvalues --- 0.36903 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37306 0.37358 0.37852 Eigenvalues --- 0.54128 0.58010 RFO step: Lambda=-2.51653623D-04 EMin= 1.74053516D-03 Quartic linear search produced a step of 0.21114. Iteration 1 RMS(Cart)= 0.05368864 RMS(Int)= 0.00134674 Iteration 2 RMS(Cart)= 0.00209564 RMS(Int)= 0.00002523 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00002518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02879 -0.00013 -0.00014 -0.00033 -0.00047 2.02832 R2 2.02847 -0.00040 -0.00057 -0.00104 -0.00161 2.02685 R3 2.49059 -0.00192 0.00114 -0.00511 -0.00397 2.48663 R4 2.91818 0.00005 0.00050 0.00001 0.00051 2.91869 R5 2.05098 0.00031 -0.00037 0.00137 0.00099 2.05197 R6 2.05698 -0.00019 -0.00021 -0.00021 -0.00042 2.05657 R7 2.86532 -0.00056 0.00217 -0.00344 -0.00127 2.86405 R8 2.05091 -0.00032 -0.00015 -0.00067 -0.00082 2.05009 R9 2.05254 -0.00014 -0.00075 0.00004 -0.00071 2.05183 R10 2.85467 0.00002 -0.00087 -0.00047 -0.00135 2.85332 R11 2.03208 -0.00040 0.00016 -0.00111 -0.00096 2.03113 R12 2.48878 -0.00149 0.00053 -0.00406 -0.00354 2.48525 R13 2.03199 -0.00028 -0.00014 -0.00077 -0.00091 2.03109 R14 2.02898 -0.00011 -0.00002 -0.00028 -0.00029 2.02869 R15 2.03551 -0.00036 -0.00021 -0.00096 -0.00117 2.03434 A1 2.01810 0.00082 -0.00046 0.00527 0.00479 2.02289 A2 2.11909 -0.00067 -0.00012 -0.00455 -0.00469 2.11439 A3 2.14599 -0.00015 0.00058 -0.00065 -0.00010 2.14589 A4 1.89645 -0.00013 -0.00243 -0.00072 -0.00316 1.89329 A5 1.89705 0.00040 0.00100 0.00428 0.00525 1.90230 A6 2.02250 0.00002 0.00304 -0.00212 0.00091 2.02341 A7 1.85072 0.00047 -0.00193 0.01045 0.00851 1.85924 A8 1.90298 -0.00016 -0.00092 -0.00383 -0.00475 1.89823 A9 1.88664 -0.00056 0.00089 -0.00679 -0.00592 1.88072 A10 1.89816 -0.00005 0.00331 -0.00337 -0.00007 1.89809 A11 1.91107 0.00015 -0.00007 0.00006 -0.00003 1.91104 A12 1.96428 -0.00088 -0.00178 -0.00659 -0.00839 1.95589 A13 1.85906 0.00034 -0.00176 0.00985 0.00808 1.86715 A14 1.90707 0.00027 0.00037 0.00012 0.00048 1.90755 A15 1.92108 0.00023 -0.00002 0.00079 0.00076 1.92183 A16 2.01468 0.00119 0.00016 0.00684 0.00695 2.02163 A17 2.17560 -0.00101 0.00000 -0.00449 -0.00455 2.17106 A18 2.09290 -0.00019 -0.00016 -0.00239 -0.00260 2.09030 A19 2.13372 -0.00062 -0.00018 -0.00413 -0.00431 2.12941 A20 2.12706 -0.00031 0.00000 -0.00192 -0.00192 2.12515 A21 2.02240 0.00094 0.00018 0.00605 0.00622 2.02863 A22 2.21627 0.00013 0.00154 0.00153 0.00300 2.21927 A23 2.07157 -0.00017 -0.00231 -0.00052 -0.00290 2.06866 A24 1.99476 0.00004 0.00102 -0.00058 0.00036 1.99512 D1 -3.10729 -0.00009 -0.00547 -0.00672 -0.01217 -3.11946 D2 -0.00497 0.00008 0.00065 0.00759 0.00822 0.00325 D3 0.04040 -0.00043 -0.00205 -0.02185 -0.02388 0.01652 D4 -3.14045 -0.00025 0.00407 -0.00753 -0.00349 3.13924 D5 -1.17446 -0.00018 -0.00060 -0.03749 -0.03810 -1.21256 D6 3.08375 -0.00064 -0.00031 -0.04741 -0.04772 3.03603 D7 0.94117 -0.00044 0.00101 -0.04394 -0.04294 0.89824 D8 0.83210 0.00052 -0.00365 -0.02326 -0.02692 0.80518 D9 -1.19288 0.00007 -0.00336 -0.03318 -0.03654 -1.22942 D10 2.94773 0.00027 -0.00204 -0.02971 -0.03176 2.91597 D11 2.95987 0.00012 0.00035 -0.03031 -0.02996 2.92992 D12 0.93490 -0.00034 0.00065 -0.04023 -0.03958 0.89532 D13 -1.20768 -0.00014 0.00196 -0.03676 -0.03480 -1.24247 D14 -0.29846 0.00002 0.02152 0.02514 0.04667 -0.25179 D15 2.88092 -0.00014 0.01574 0.01136 0.02708 2.90800 D16 -2.44388 0.00031 0.02326 0.03070 0.05398 -2.38990 D17 0.73550 0.00015 0.01748 0.01693 0.03439 0.76989 D18 1.83484 0.00013 0.02554 0.02399 0.04955 1.88439 D19 -1.26897 -0.00003 0.01976 0.01021 0.02996 -1.23901 D20 0.90141 0.00016 0.03173 0.06344 0.09515 0.99657 D21 -2.23818 0.00037 0.03320 0.08180 0.11502 -2.12316 D22 3.01195 -0.00028 0.03501 0.05494 0.08993 3.10189 D23 -0.12764 -0.00008 0.03648 0.07330 0.10980 -0.01784 D24 -1.23553 0.00042 0.03309 0.06738 0.10045 -1.13508 D25 1.90806 0.00062 0.03456 0.08574 0.12031 2.02837 D26 0.00683 -0.00029 -0.00229 -0.01716 -0.01943 -0.01259 D27 -3.13639 -0.00025 -0.00202 -0.01543 -0.01742 3.12937 D28 -3.13268 -0.00008 -0.00076 0.00195 0.00116 -3.13151 D29 0.00728 -0.00004 -0.00049 0.00369 0.00317 0.01045 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.206530 0.001800 NO RMS Displacement 0.053769 0.001200 NO Predicted change in Energy=-1.638262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845497 3.151734 0.614910 2 1 0 -2.892418 3.593370 1.592059 3 1 0 -2.481039 2.143849 0.573265 4 6 0 -3.239154 3.325649 -1.885548 5 6 0 -2.449674 2.026852 -2.160043 6 1 0 -2.849690 4.107871 -2.530166 7 1 0 -4.278048 3.176150 -2.173162 8 1 0 -2.709904 1.662789 -3.148304 9 1 0 -2.751903 1.262339 -1.450746 10 6 0 -0.957290 2.243699 -2.085227 11 1 0 -0.587867 2.642210 -1.157882 12 6 0 -0.121017 2.000914 -3.070766 13 1 0 -0.452322 1.611235 -4.016067 14 1 0 0.932925 2.181211 -2.974956 15 6 0 -3.222746 3.821105 -0.453325 16 1 0 -3.579451 4.829174 -0.328958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073342 0.000000 3 H 1.072565 1.818869 0.000000 4 C 2.537224 3.505090 2.831458 0.000000 5 C 3.020331 4.090021 2.735991 1.544506 0.000000 6 H 3.287206 4.154429 3.691148 1.085857 2.151196 7 H 3.134668 4.033724 3.440602 1.088289 2.159632 8 H 4.049336 5.121670 3.759505 2.154010 1.084860 9 H 2.800983 3.835637 2.224196 2.164189 1.085783 10 C 3.417689 4.369069 3.065838 2.533257 1.509911 11 H 2.915356 3.711851 2.613300 2.833004 2.202117 12 C 4.725610 5.653186 4.343857 3.589211 2.500546 13 H 5.435658 6.429153 5.045923 3.904454 2.758075 14 H 5.301465 6.122505 4.924065 4.461254 3.482799 15 C 1.315865 2.084365 2.101715 1.515589 2.594199 16 H 2.059947 2.385275 3.038336 2.190745 3.533026 6 7 8 9 10 6 H 0.000000 7 H 1.742344 0.000000 8 H 2.525878 2.387517 0.000000 9 H 3.044957 2.552191 1.744657 0.000000 10 C 2.693379 3.450309 2.130551 2.141558 0.000000 11 H 3.024429 3.864366 3.069868 2.583189 1.074827 12 C 3.489580 4.412230 2.612025 3.176715 1.315136 13 H 3.766758 4.525642 2.419163 3.462755 2.093596 14 H 4.268259 5.365353 3.683614 4.092126 2.090080 15 C 2.129478 2.118364 3.490594 2.786364 3.206806 16 H 2.428610 2.573249 4.327911 3.829563 4.079815 11 12 13 14 15 11 H 0.000000 12 C 2.070830 0.000000 13 H 3.041464 1.074805 0.000000 14 H 2.413935 1.073537 1.824196 0.000000 15 C 2.971327 4.448012 5.025127 5.130056 0.000000 16 H 3.797302 5.241882 5.807653 5.862981 1.076526 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040784 -0.990580 0.236272 2 1 0 2.895827 -1.598626 0.009899 3 1 0 1.411923 -1.343401 1.030278 4 6 0 0.656670 1.089347 -0.206039 5 6 0 -0.507205 0.572674 0.668000 6 1 0 0.257143 1.384804 -1.171528 7 1 0 1.067752 1.989224 0.247398 8 1 0 -1.145965 1.409915 0.928643 9 1 0 -0.112785 0.173373 1.597471 10 6 0 -1.326758 -0.477987 -0.042123 11 1 0 -0.786255 -1.342229 -0.382997 12 6 0 -2.617072 -0.380356 -0.276949 13 1 0 -3.190796 0.471676 0.039416 14 1 0 -3.156732 -1.149494 -0.796251 15 6 0 1.800171 0.119680 -0.427756 16 1 0 2.480348 0.408092 -1.210754 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3921686 1.9551881 1.7363153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2294625437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004773 -0.001515 -0.003318 Ang= -0.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689602337 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 -0.000082576 -0.000650046 0.001011657 2 1 -0.000017529 0.000035307 0.000053069 3 1 0.000155952 -0.000099634 -0.000037934 4 6 -0.000871190 0.000771392 -0.000284837 5 6 -0.000260047 -0.001259927 0.000250409 6 1 -0.000073902 -0.000060977 0.000085584 7 1 0.000158154 -0.000049702 -0.000142894 8 1 0.000137904 0.000269615 0.000147910 9 1 -0.000133647 0.000159868 -0.000133181 10 6 -0.000673096 0.000995044 0.001127142 11 1 -0.000003853 -0.000244221 0.000077562 12 6 0.001091376 -0.000301814 -0.001243155 13 1 -0.000020264 -0.000103344 0.000014380 14 1 -0.000027611 0.000006948 -0.000023251 15 6 0.001061770 0.000463136 -0.000644893 16 1 -0.000441443 0.000068355 -0.000257567 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259927 RMS 0.000510884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001675303 RMS 0.000297545 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.41D-04 DEPred=-1.64D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 2.4000D+00 9.0847D-01 Trust test= 8.64D-01 RLast= 3.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00231 0.00497 0.01305 0.01631 Eigenvalues --- 0.02639 0.02681 0.02695 0.02857 0.03623 Eigenvalues --- 0.04437 0.05235 0.05356 0.09225 0.09827 Eigenvalues --- 0.12864 0.13296 0.14727 0.15988 0.16000 Eigenvalues --- 0.16011 0.16101 0.16296 0.21120 0.22144 Eigenvalues --- 0.22651 0.26146 0.28202 0.28744 0.33438 Eigenvalues --- 0.36866 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37322 0.37427 0.37844 Eigenvalues --- 0.54154 0.62146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.07929565D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94132 0.05868 Iteration 1 RMS(Cart)= 0.01334750 RMS(Int)= 0.00009982 Iteration 2 RMS(Cart)= 0.00013478 RMS(Int)= 0.00001054 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02832 0.00006 0.00003 0.00009 0.00012 2.02844 R2 2.02685 0.00015 0.00009 0.00012 0.00022 2.02707 R3 2.48663 0.00121 0.00023 0.00137 0.00161 2.48823 R4 2.91869 0.00042 -0.00003 0.00153 0.00150 2.92020 R5 2.05197 -0.00012 -0.00006 -0.00007 -0.00012 2.05185 R6 2.05657 -0.00011 0.00002 -0.00029 -0.00027 2.05630 R7 2.86405 0.00007 0.00007 -0.00024 -0.00017 2.86388 R8 2.05009 -0.00026 0.00005 -0.00078 -0.00073 2.04936 R9 2.05183 -0.00016 0.00004 -0.00044 -0.00039 2.05144 R10 2.85332 0.00041 0.00008 0.00106 0.00114 2.85446 R11 2.03113 -0.00002 0.00006 -0.00027 -0.00022 2.03091 R12 2.48525 0.00168 0.00021 0.00229 0.00249 2.48774 R13 2.03109 0.00003 0.00005 -0.00006 -0.00001 2.03108 R14 2.02869 -0.00003 0.00002 -0.00011 -0.00009 2.02860 R15 2.03434 0.00018 0.00007 0.00027 0.00034 2.03468 A1 2.02289 0.00002 -0.00028 0.00080 0.00052 2.02341 A2 2.11439 -0.00001 0.00028 -0.00081 -0.00053 2.11386 A3 2.14589 -0.00002 0.00001 0.00001 0.00002 2.14591 A4 1.89329 0.00022 0.00019 0.00012 0.00030 1.89359 A5 1.90230 -0.00003 -0.00031 0.00054 0.00023 1.90253 A6 2.02341 -0.00047 -0.00005 -0.00143 -0.00149 2.02192 A7 1.85924 -0.00008 -0.00050 0.00083 0.00034 1.85957 A8 1.89823 0.00004 0.00028 -0.00110 -0.00082 1.89741 A9 1.88072 0.00035 0.00035 0.00123 0.00157 1.88229 A10 1.89809 -0.00001 0.00000 -0.00184 -0.00184 1.89625 A11 1.91104 0.00001 0.00000 0.00062 0.00062 1.91166 A12 1.95589 -0.00028 0.00049 -0.00246 -0.00197 1.95392 A13 1.86715 0.00002 -0.00047 0.00211 0.00163 1.86878 A14 1.90755 0.00004 -0.00003 -0.00133 -0.00137 1.90618 A15 1.92183 0.00023 -0.00004 0.00306 0.00302 1.92485 A16 2.02163 0.00002 -0.00041 0.00121 0.00080 2.02243 A17 2.17106 -0.00010 0.00027 -0.00108 -0.00081 2.17024 A18 2.09030 0.00008 0.00015 -0.00004 0.00011 2.09041 A19 2.12941 -0.00004 0.00025 -0.00092 -0.00067 2.12874 A20 2.12515 0.00004 0.00011 -0.00003 0.00009 2.12523 A21 2.02863 0.00001 -0.00037 0.00095 0.00058 2.02921 A22 2.21927 0.00023 -0.00018 0.00170 0.00148 2.22074 A23 2.06866 0.00022 0.00017 0.00083 0.00095 2.06962 A24 1.99512 -0.00045 -0.00002 -0.00280 -0.00287 1.99225 D1 -3.11946 0.00014 0.00071 0.00979 0.01051 -3.10895 D2 0.00325 -0.00012 -0.00048 -0.00892 -0.00941 -0.00616 D3 0.01652 0.00023 0.00140 0.00971 0.01112 0.02764 D4 3.13924 -0.00003 0.00020 -0.00901 -0.00881 3.13043 D5 -1.21256 0.00006 0.00224 0.00548 0.00772 -1.20484 D6 3.03603 0.00003 0.00280 0.00366 0.00646 3.04249 D7 0.89824 -0.00008 0.00252 0.00099 0.00351 0.90175 D8 0.80518 0.00006 0.00158 0.00683 0.00841 0.81358 D9 -1.22942 0.00003 0.00214 0.00500 0.00714 -1.22227 D10 2.91597 -0.00008 0.00186 0.00234 0.00420 2.92017 D11 2.92992 0.00016 0.00176 0.00785 0.00961 2.93953 D12 0.89532 0.00013 0.00232 0.00603 0.00835 0.90367 D13 -1.24247 0.00002 0.00204 0.00336 0.00541 -1.23707 D14 -0.25179 -0.00005 -0.00274 0.00857 0.00584 -0.24595 D15 2.90800 0.00019 -0.00159 0.02658 0.02498 2.93298 D16 -2.38990 -0.00004 -0.00317 0.01030 0.00714 -2.38275 D17 0.76989 0.00021 -0.00202 0.02831 0.02629 0.79618 D18 1.88439 -0.00015 -0.00291 0.00925 0.00635 1.89073 D19 -1.23901 0.00010 -0.00176 0.02725 0.02549 -1.21352 D20 0.99657 0.00013 -0.00558 0.03049 0.02491 1.02147 D21 -2.12316 0.00001 -0.00675 0.02566 0.01891 -2.10426 D22 3.10189 -0.00004 -0.00528 0.02568 0.02040 3.12229 D23 -0.01784 -0.00016 -0.00644 0.02085 0.01440 -0.00344 D24 -1.13508 0.00014 -0.00589 0.02923 0.02333 -1.11175 D25 2.02837 0.00003 -0.00706 0.02440 0.01733 2.04571 D26 -0.01259 -0.00002 0.00114 -0.00211 -0.00097 -0.01356 D27 3.12937 0.00005 0.00102 0.00067 0.00169 3.13106 D28 -3.13151 -0.00015 -0.00007 -0.00713 -0.00720 -3.13871 D29 0.01045 -0.00008 -0.00019 -0.00435 -0.00454 0.00591 Item Value Threshold Converged? Maximum Force 0.001675 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.059533 0.001800 NO RMS Displacement 0.013350 0.001200 NO Predicted change in Energy=-1.892963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835698 3.157708 0.612892 2 1 0 -2.889553 3.599713 1.589587 3 1 0 -2.459965 2.153802 0.572382 4 6 0 -3.238819 3.324651 -1.888148 5 6 0 -2.453594 2.021616 -2.159219 6 1 0 -2.846325 4.104052 -2.534231 7 1 0 -4.278157 3.178346 -2.175258 8 1 0 -2.709788 1.662073 -3.149761 9 1 0 -2.763301 1.257657 -1.452876 10 6 0 -0.960407 2.235017 -2.078575 11 1 0 -0.590185 2.610707 -1.142199 12 6 0 -0.123182 2.008327 -3.068890 13 1 0 -0.455202 1.635410 -4.020673 14 1 0 0.931171 2.183607 -2.968925 15 6 0 -3.218009 3.823059 -0.457101 16 1 0 -3.594084 4.824405 -0.333920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073407 0.000000 3 H 1.072680 1.819316 0.000000 4 C 2.538813 3.506035 2.834026 0.000000 5 C 3.020150 4.090721 2.734804 1.545302 0.000000 6 H 3.286345 4.154769 3.688332 1.085791 2.152072 7 H 3.139251 4.034827 3.450368 1.088146 2.160396 8 H 4.050967 5.123298 3.762786 2.153070 1.084472 9 H 2.807638 3.841581 2.235342 2.165189 1.085574 10 C 3.407649 4.363418 3.046776 2.532731 1.510514 11 H 2.902048 3.705116 2.577717 2.842784 2.203101 12 C 4.715330 5.646833 4.329039 3.582466 2.501699 13 H 5.427160 6.423361 5.038249 3.892265 2.758213 14 H 5.288438 6.114190 4.903218 4.456330 3.484035 15 C 1.316715 2.084874 2.102590 1.515499 2.593595 16 H 2.061426 2.386653 3.039692 2.188858 3.533845 6 7 8 9 10 6 H 0.000000 7 H 1.742394 0.000000 8 H 2.522059 2.389251 0.000000 9 H 3.046012 2.550622 1.745232 0.000000 10 C 2.693993 3.450606 2.129798 2.144099 0.000000 11 H 3.042696 3.871765 3.069679 2.578701 1.074713 12 C 3.477561 4.408100 2.610932 3.185159 1.316456 13 H 3.744485 4.516768 2.417097 3.473270 2.094398 14 H 4.259875 5.362510 3.682565 4.099379 2.091275 15 C 2.128749 2.119347 3.489780 2.789196 3.201222 16 H 2.432987 2.562810 4.325654 3.829354 4.084729 11 12 13 14 15 11 H 0.000000 12 C 2.071978 0.000000 13 H 3.042209 1.074799 0.000000 14 H 2.415339 1.073488 1.824479 0.000000 15 C 2.973990 4.437640 5.011781 5.119839 0.000000 16 H 3.818008 5.239992 5.797794 5.864725 1.076708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.035744 -0.993476 0.231406 2 1 0 2.895507 -1.596470 0.009129 3 1 0 1.401122 -1.353187 1.017858 4 6 0 0.654492 1.091207 -0.206555 5 6 0 -0.506771 0.575583 0.672967 6 1 0 0.252059 1.383431 -1.171747 7 1 0 1.066509 1.992380 0.243099 8 1 0 -1.148595 1.412488 0.925419 9 1 0 -0.110371 0.185372 1.605209 10 6 0 -1.322920 -0.481767 -0.032414 11 1 0 -0.784449 -1.356368 -0.348852 12 6 0 -2.610931 -0.380165 -0.284926 13 1 0 -3.183132 0.479508 0.012970 14 1 0 -3.148976 -1.154299 -0.798345 15 6 0 1.796084 0.119753 -0.429670 16 1 0 2.486137 0.420342 -1.199587 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3525186 1.9628830 1.7409047 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2559766367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000305 0.000137 -0.000080 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689609486 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000065013 0.000094367 -0.000005857 2 1 0.000099557 0.000019037 -0.000006781 3 1 0.000088559 -0.000008816 -0.000041740 4 6 0.000212609 0.000398619 0.000053374 5 6 0.000015276 -0.000120579 -0.000202026 6 1 -0.000014601 -0.000134502 -0.000091440 7 1 0.000050753 -0.000015872 0.000094577 8 1 0.000009299 -0.000010492 -0.000031854 9 1 0.000027050 0.000147854 -0.000008304 10 6 0.000258848 -0.000299854 0.000141587 11 1 0.000030058 0.000157355 -0.000146038 12 6 -0.000118194 -0.000084811 0.000118616 13 1 -0.000008437 0.000063229 -0.000042540 14 1 -0.000025797 0.000054272 -0.000017449 15 6 -0.000873138 -0.000480874 0.000241486 16 1 0.000313171 0.000221067 -0.000055611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873138 RMS 0.000195200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207002 RMS 0.000095735 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -7.15D-06 DEPred=-1.89D-05 R= 3.78D-01 Trust test= 3.78D-01 RLast= 7.42D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00231 0.00586 0.01349 0.01989 Eigenvalues --- 0.02597 0.02685 0.02751 0.02938 0.03750 Eigenvalues --- 0.04446 0.05119 0.05336 0.09112 0.09841 Eigenvalues --- 0.12842 0.13465 0.14396 0.15953 0.16000 Eigenvalues --- 0.16010 0.16072 0.16211 0.20794 0.22040 Eigenvalues --- 0.23096 0.26071 0.28158 0.28526 0.33587 Eigenvalues --- 0.36805 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37312 0.37405 0.37886 Eigenvalues --- 0.54112 0.60981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.36888523D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61400 0.37842 0.00758 Iteration 1 RMS(Cart)= 0.00630207 RMS(Int)= 0.00002307 Iteration 2 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02844 0.00000 -0.00004 0.00005 0.00001 2.02845 R2 2.02707 0.00004 -0.00007 0.00017 0.00010 2.02717 R3 2.48823 -0.00006 -0.00059 0.00080 0.00021 2.48845 R4 2.92020 0.00021 -0.00058 0.00115 0.00057 2.92076 R5 2.05185 -0.00005 0.00004 -0.00021 -0.00017 2.05168 R6 2.05630 -0.00007 0.00011 -0.00029 -0.00018 2.05611 R7 2.86388 0.00007 0.00008 0.00028 0.00036 2.86424 R8 2.04936 0.00003 0.00029 -0.00033 -0.00004 2.04932 R9 2.05144 -0.00012 0.00016 -0.00047 -0.00031 2.05113 R10 2.85446 0.00012 -0.00043 0.00096 0.00053 2.85499 R11 2.03091 -0.00006 0.00009 -0.00017 -0.00008 2.03083 R12 2.48774 -0.00015 -0.00094 0.00115 0.00021 2.48795 R13 2.03108 0.00002 0.00001 0.00002 0.00003 2.03111 R14 2.02860 -0.00002 0.00004 -0.00009 -0.00005 2.02855 R15 2.03468 0.00009 -0.00012 0.00031 0.00019 2.03487 A1 2.02341 0.00001 -0.00024 0.00040 0.00017 2.02357 A2 2.11386 0.00005 0.00024 -0.00013 0.00011 2.11397 A3 2.14591 -0.00005 -0.00001 -0.00026 -0.00027 2.14564 A4 1.89359 -0.00017 -0.00009 -0.00016 -0.00026 1.89334 A5 1.90253 0.00002 -0.00013 -0.00026 -0.00039 1.90215 A6 2.02192 0.00013 0.00057 -0.00069 -0.00013 2.02179 A7 1.85957 0.00003 -0.00019 0.00030 0.00010 1.85968 A8 1.89741 0.00015 0.00035 0.00079 0.00114 1.89855 A9 1.88229 -0.00016 -0.00056 0.00012 -0.00045 1.88185 A10 1.89625 0.00000 0.00071 -0.00062 0.00009 1.89635 A11 1.91166 -0.00015 -0.00024 -0.00031 -0.00055 1.91111 A12 1.95392 0.00020 0.00083 -0.00062 0.00020 1.95412 A13 1.86878 0.00006 -0.00069 0.00106 0.00037 1.86915 A14 1.90618 -0.00011 0.00052 -0.00068 -0.00015 1.90603 A15 1.92485 -0.00001 -0.00117 0.00122 0.00005 1.92490 A16 2.02243 0.00016 -0.00036 0.00091 0.00054 2.02297 A17 2.17024 -0.00016 0.00035 -0.00095 -0.00060 2.16965 A18 2.09041 0.00000 -0.00002 0.00003 0.00000 2.09041 A19 2.12874 0.00001 0.00029 -0.00033 -0.00004 2.12870 A20 2.12523 -0.00001 -0.00002 -0.00005 -0.00007 2.12516 A21 2.02921 0.00000 -0.00027 0.00038 0.00011 2.02932 A22 2.22074 -0.00001 -0.00059 0.00057 -0.00002 2.22072 A23 2.06962 0.00002 -0.00034 0.00074 0.00040 2.07001 A24 1.99225 -0.00001 0.00110 -0.00122 -0.00011 1.99214 D1 -3.10895 -0.00021 -0.00397 -0.00336 -0.00733 -3.11628 D2 -0.00616 0.00003 0.00357 -0.00047 0.00311 -0.00305 D3 0.02764 -0.00005 -0.00411 0.00166 -0.00246 0.02519 D4 3.13043 0.00019 0.00343 0.00455 0.00798 3.13841 D5 -1.20484 0.00003 -0.00269 -0.00050 -0.00319 -1.20803 D6 3.04249 0.00004 -0.00213 -0.00125 -0.00338 3.03910 D7 0.90175 0.00002 -0.00103 -0.00216 -0.00320 0.89855 D8 0.81358 -0.00002 -0.00304 -0.00038 -0.00342 0.81016 D9 -1.22227 0.00000 -0.00248 -0.00113 -0.00361 -1.22588 D10 2.92017 -0.00003 -0.00138 -0.00204 -0.00342 2.91675 D11 2.93953 -0.00013 -0.00348 -0.00092 -0.00440 2.93512 D12 0.90367 -0.00011 -0.00292 -0.00167 -0.00459 0.89908 D13 -1.23707 -0.00014 -0.00182 -0.00258 -0.00441 -1.24147 D14 -0.24595 0.00007 -0.00261 -0.00040 -0.00301 -0.24897 D15 2.93298 -0.00016 -0.00985 -0.00322 -0.01306 2.91992 D16 -2.38275 0.00009 -0.00317 -0.00032 -0.00348 -2.38624 D17 0.79618 -0.00014 -0.01041 -0.00313 -0.01354 0.78265 D18 1.89073 0.00006 -0.00282 -0.00113 -0.00396 1.88678 D19 -1.21352 -0.00017 -0.01007 -0.00395 -0.01401 -1.22753 D20 1.02147 -0.00011 -0.01033 0.00127 -0.00906 1.01241 D21 -2.10426 -0.00001 -0.00817 0.00218 -0.00599 -2.11025 D22 3.12229 -0.00006 -0.00856 -0.00036 -0.00892 3.11337 D23 -0.00344 0.00004 -0.00639 0.00054 -0.00585 -0.00929 D24 -1.11175 -0.00006 -0.00977 0.00124 -0.00853 -1.12028 D25 2.04571 0.00004 -0.00760 0.00214 -0.00546 2.04025 D26 -0.01356 0.00001 0.00052 -0.00090 -0.00038 -0.01394 D27 3.13106 -0.00010 -0.00052 -0.00214 -0.00266 3.12840 D28 -3.13871 0.00012 0.00277 0.00004 0.00280 -3.13591 D29 0.00591 0.00000 0.00173 -0.00120 0.00052 0.00643 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.024704 0.001800 NO RMS Displacement 0.006302 0.001200 NO Predicted change in Energy=-6.728331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.842638 3.154249 0.614998 2 1 0 -2.891983 3.597373 1.591427 3 1 0 -2.470956 2.148792 0.574188 4 6 0 -3.238483 3.325236 -1.887197 5 6 0 -2.451572 2.022899 -2.158438 6 1 0 -2.846074 4.105174 -2.532538 7 1 0 -4.277200 3.177754 -2.175579 8 1 0 -2.708967 1.661868 -3.148106 9 1 0 -2.758976 1.259742 -1.450475 10 6 0 -0.958248 2.238460 -2.080828 11 1 0 -0.587266 2.623780 -1.148724 12 6 0 -0.122342 2.005528 -3.070957 13 1 0 -0.455562 1.625335 -4.019453 14 1 0 0.931670 2.184696 -2.974647 15 6 0 -3.220620 3.821835 -0.455281 16 1 0 -3.585880 4.827428 -0.333307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073410 0.000000 3 H 1.072733 1.819457 0.000000 4 C 2.539076 3.506415 2.833997 0.000000 5 C 3.020733 4.090772 2.735594 1.545602 0.000000 6 H 3.288046 4.155364 3.690513 1.085704 2.152081 7 H 3.137808 4.035497 3.447100 1.088048 2.160301 8 H 4.050434 5.122777 3.761545 2.153386 1.084453 9 H 2.803985 3.838669 2.229939 2.164930 1.085411 10 C 3.414245 4.367085 3.057031 2.533387 1.510796 11 H 2.911840 3.710530 2.596599 2.840129 2.203682 12 C 4.722904 5.651787 4.338616 3.585143 2.501660 13 H 5.432664 6.427056 5.043546 3.896258 2.757805 14 H 5.298205 6.120867 4.916644 4.457977 3.484064 15 C 1.316828 2.085041 2.102587 1.515689 2.593906 16 H 2.061849 2.387285 3.040015 2.189027 3.533149 6 7 8 9 10 6 H 0.000000 7 H 1.742312 0.000000 8 H 2.523384 2.388111 0.000000 9 H 3.045477 2.551382 1.745324 0.000000 10 C 2.693055 3.450608 2.129919 2.144260 0.000000 11 H 3.035075 3.870004 3.069921 2.582242 1.074670 12 C 3.480965 4.408929 2.610494 3.183393 1.316568 13 H 3.751674 4.518273 2.416281 3.469729 2.094488 14 H 4.260874 5.362556 3.682075 4.098720 2.091314 15 C 2.129686 2.119110 3.489778 2.787085 3.204341 16 H 2.430140 2.567746 4.325834 3.828867 4.081793 11 12 13 14 15 11 H 0.000000 12 C 2.072044 0.000000 13 H 3.042256 1.074815 0.000000 14 H 2.415359 1.073462 1.824532 0.000000 15 C 2.975021 4.442978 5.017317 5.125324 0.000000 16 H 3.809548 5.239650 5.799997 5.862506 1.076806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040278 -0.991124 0.233465 2 1 0 2.897223 -1.596477 0.006747 3 1 0 1.408206 -1.349358 1.022711 4 6 0 0.654595 1.090563 -0.206270 5 6 0 -0.506763 0.572496 0.672217 6 1 0 0.252011 1.383948 -1.170948 7 1 0 1.065298 1.991344 0.245133 8 1 0 -1.147577 1.408963 0.928574 9 1 0 -0.109554 0.178141 1.602178 10 6 0 -1.324873 -0.481378 -0.036690 11 1 0 -0.786518 -1.351641 -0.364917 12 6 0 -2.614441 -0.379466 -0.281597 13 1 0 -3.186072 0.477215 0.025914 14 1 0 -3.153771 -1.149428 -0.799865 15 6 0 1.797827 0.120697 -0.429187 16 1 0 2.481010 0.416564 -1.207156 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3704494 1.9579804 1.7381893 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1975951019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000540 -0.000184 -0.000115 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689615201 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 0.000116375 0.000201005 -0.000205935 2 1 -0.000069932 -0.000043902 0.000001661 3 1 -0.000078322 -0.000030156 0.000004138 4 6 -0.000021855 0.000053543 0.000116855 5 6 0.000077565 -0.000033451 -0.000062792 6 1 -0.000013760 -0.000024934 0.000024878 7 1 -0.000008746 -0.000024960 -0.000023681 8 1 0.000007097 -0.000039847 -0.000012677 9 1 0.000005218 0.000019034 -0.000015850 10 6 0.000116855 -0.000079170 -0.000174173 11 1 -0.000016282 0.000028391 0.000003896 12 6 -0.000205001 0.000071907 0.000195901 13 1 0.000014041 0.000002209 -0.000004147 14 1 0.000007663 -0.000029611 0.000002632 15 6 0.000120213 -0.000053251 0.000101830 16 1 -0.000051130 -0.000016808 0.000047464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205935 RMS 0.000080923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270440 RMS 0.000052735 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.72D-06 DEPred=-6.73D-06 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 2.4000D+00 1.0402D-01 Trust test= 8.49D-01 RLast= 3.47D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00235 0.00610 0.01339 0.01957 Eigenvalues --- 0.02649 0.02678 0.02746 0.03652 0.03849 Eigenvalues --- 0.04462 0.05130 0.05341 0.09127 0.09773 Eigenvalues --- 0.12727 0.13607 0.14547 0.15986 0.16000 Eigenvalues --- 0.16028 0.16043 0.16293 0.20644 0.22203 Eigenvalues --- 0.22987 0.25902 0.28097 0.28421 0.33565 Eigenvalues --- 0.36745 0.37074 0.37228 0.37230 0.37230 Eigenvalues --- 0.37244 0.37249 0.37288 0.37388 0.37882 Eigenvalues --- 0.54160 0.64395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.63365327D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65725 0.20053 0.12753 0.01469 Iteration 1 RMS(Cart)= 0.00208898 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 -0.00001 -0.00001 -0.00001 -0.00002 2.02843 R2 2.02717 0.00000 -0.00004 0.00006 0.00002 2.02719 R3 2.48845 -0.00024 -0.00024 -0.00008 -0.00032 2.48812 R4 2.92076 0.00007 -0.00042 0.00059 0.00017 2.92093 R5 2.05168 -0.00004 0.00006 -0.00013 -0.00007 2.05162 R6 2.05611 0.00002 0.00011 -0.00006 0.00005 2.05616 R7 2.86424 -0.00003 -0.00008 0.00003 -0.00005 2.86419 R8 2.04932 0.00002 0.00013 -0.00005 0.00008 2.04940 R9 2.05113 -0.00003 0.00017 -0.00020 -0.00003 2.05110 R10 2.85499 -0.00008 -0.00033 0.00014 -0.00018 2.85481 R11 2.03083 0.00001 0.00007 -0.00005 0.00002 2.03085 R12 2.48795 -0.00027 -0.00037 -0.00002 -0.00039 2.48756 R13 2.03111 0.00000 0.00000 0.00001 0.00001 2.03112 R14 2.02855 0.00000 0.00003 -0.00002 0.00001 2.02856 R15 2.03487 0.00001 -0.00010 0.00013 0.00003 2.03490 A1 2.02357 0.00000 -0.00020 0.00011 -0.00010 2.02348 A2 2.11397 0.00002 0.00011 0.00005 0.00016 2.11413 A3 2.14564 -0.00002 0.00009 -0.00016 -0.00007 2.14558 A4 1.89334 0.00001 0.00009 -0.00007 0.00002 1.89336 A5 1.90215 -0.00004 0.00002 -0.00030 -0.00028 1.90187 A6 2.02179 0.00001 0.00024 -0.00012 0.00012 2.02192 A7 1.85968 0.00000 -0.00021 0.00015 -0.00006 1.85961 A8 1.89855 -0.00002 -0.00020 0.00027 0.00007 1.89862 A9 1.88185 0.00003 0.00002 0.00009 0.00011 1.88196 A10 1.89635 0.00004 0.00023 0.00018 0.00041 1.89676 A11 1.91111 -0.00001 0.00010 -0.00039 -0.00029 1.91082 A12 1.95412 -0.00002 0.00033 -0.00017 0.00017 1.95428 A13 1.86915 -0.00001 -0.00048 0.00032 -0.00016 1.86899 A14 1.90603 0.00000 0.00024 -0.00010 0.00014 1.90617 A15 1.92490 0.00000 -0.00046 0.00018 -0.00027 1.92463 A16 2.02297 -0.00002 -0.00040 0.00027 -0.00014 2.02284 A17 2.16965 0.00000 0.00039 -0.00035 0.00004 2.16969 A18 2.09041 0.00002 0.00002 0.00007 0.00009 2.09050 A19 2.12870 0.00001 0.00017 -0.00004 0.00013 2.12883 A20 2.12516 0.00000 0.00004 -0.00001 0.00003 2.12519 A21 2.02932 -0.00002 -0.00021 0.00005 -0.00016 2.02916 A22 2.22072 -0.00006 -0.00025 0.00004 -0.00020 2.22052 A23 2.07001 -0.00001 -0.00023 0.00015 -0.00008 2.06994 A24 1.99214 0.00007 0.00044 -0.00019 0.00026 1.99240 D1 -3.11628 0.00009 0.00120 0.00094 0.00214 -3.11414 D2 -0.00305 0.00005 0.00015 0.00099 0.00114 -0.00191 D3 0.02519 -0.00005 -0.00039 -0.00070 -0.00109 0.02410 D4 3.13841 -0.00009 -0.00143 -0.00065 -0.00208 3.13633 D5 -1.20803 0.00000 0.00056 0.00041 0.00096 -1.20707 D6 3.03910 0.00000 0.00094 0.00014 0.00108 3.04019 D7 0.89855 0.00002 0.00123 0.00030 0.00152 0.90007 D8 0.81016 -0.00001 0.00037 0.00038 0.00075 0.81092 D9 -1.22588 -0.00001 0.00076 0.00011 0.00087 -1.22501 D10 2.91675 0.00001 0.00104 0.00027 0.00131 2.91806 D11 2.93512 0.00001 0.00058 0.00019 0.00077 2.93589 D12 0.89908 0.00001 0.00097 -0.00008 0.00089 0.89997 D13 -1.24147 0.00003 0.00125 0.00008 0.00133 -1.24015 D14 -0.24897 0.00000 -0.00048 0.00106 0.00057 -0.24839 D15 2.91992 0.00003 0.00053 0.00101 0.00154 2.92145 D16 -2.38624 -0.00001 -0.00061 0.00102 0.00040 -2.38583 D17 0.78265 0.00003 0.00040 0.00097 0.00137 0.78401 D18 1.88678 -0.00002 -0.00027 0.00066 0.00038 1.88716 D19 -1.22753 0.00002 0.00074 0.00061 0.00134 -1.22618 D20 1.01241 -0.00003 -0.00183 -0.00234 -0.00417 1.00824 D21 -2.11025 -0.00003 -0.00233 -0.00157 -0.00390 -2.11415 D22 3.11337 0.00001 -0.00117 -0.00229 -0.00346 3.10991 D23 -0.00929 0.00001 -0.00166 -0.00153 -0.00318 -0.01247 D24 -1.12028 0.00000 -0.00187 -0.00186 -0.00373 -1.12401 D25 2.04025 0.00000 -0.00236 -0.00109 -0.00345 2.03679 D26 -0.01394 0.00000 0.00055 -0.00038 0.00017 -0.01377 D27 3.12840 0.00003 0.00093 -0.00041 0.00052 3.12892 D28 -3.13591 0.00000 0.00005 0.00041 0.00045 -3.13545 D29 0.00643 0.00003 0.00042 0.00038 0.00080 0.00724 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007458 0.001800 NO RMS Displacement 0.002089 0.001200 NO Predicted change in Energy=-6.245282D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840778 3.154199 0.614456 2 1 0 -2.891383 3.595891 1.591459 3 1 0 -2.468969 2.148815 0.572749 4 6 0 -3.239170 3.325805 -1.886985 5 6 0 -2.451737 2.023940 -2.159491 6 1 0 -2.847869 4.106192 -2.532396 7 1 0 -4.278001 3.177616 -2.174690 8 1 0 -2.708891 1.663293 -3.149406 9 1 0 -2.758997 1.260231 -1.452084 10 6 0 -0.958561 2.239605 -2.081247 11 1 0 -0.588482 2.627681 -1.149917 12 6 0 -0.121949 2.003991 -3.069868 13 1 0 -0.454263 1.621389 -4.017721 14 1 0 0.932060 2.182919 -2.973008 15 6 0 -3.220508 3.821887 -0.454929 16 1 0 -3.587597 4.826698 -0.331837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073400 0.000000 3 H 1.072743 1.819404 0.000000 4 C 2.538773 3.506205 2.833515 0.000000 5 C 3.020532 4.090714 2.735147 1.545692 0.000000 6 H 3.287707 4.155536 3.690097 1.085668 2.152151 7 H 3.137752 4.035039 3.446658 1.088073 2.160194 8 H 4.050537 5.122893 3.761348 2.153799 1.084494 9 H 2.804352 3.838748 2.230168 2.164787 1.085396 10 C 3.412629 4.366243 3.055041 2.533525 1.510699 11 H 2.909136 3.708897 2.594827 2.838449 2.203512 12 C 4.721149 5.650829 4.335682 3.586569 2.501419 13 H 5.431576 6.426593 5.040797 3.898818 2.757711 14 H 5.295998 6.119605 4.913305 4.459237 3.483844 15 C 1.316657 2.084970 2.102405 1.515662 2.594061 16 H 2.061664 2.387188 3.039845 2.189192 3.533546 6 7 8 9 10 6 H 0.000000 7 H 1.742265 0.000000 8 H 2.523444 2.388588 0.000000 9 H 3.045401 2.550666 1.745243 0.000000 10 C 2.693913 3.450693 2.129967 2.143966 0.000000 11 H 3.033491 3.868480 3.069876 2.583092 1.074680 12 C 3.484073 4.410386 2.610493 3.181891 1.316361 13 H 3.756299 4.521015 2.416418 3.467669 2.094383 14 H 4.263916 5.363904 3.682072 4.097373 2.091148 15 C 2.129685 2.119187 3.490199 2.787364 3.203893 16 H 2.430799 2.567535 4.326424 3.828997 4.082317 11 12 13 14 15 11 H 0.000000 12 C 2.071921 0.000000 13 H 3.042193 1.074822 0.000000 14 H 2.415269 1.073467 1.824454 0.000000 15 C 2.972658 4.443391 5.018744 5.125501 0.000000 16 H 3.807836 5.241679 5.803234 5.864525 1.076824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038452 -0.992391 0.233967 2 1 0 2.895986 -1.597772 0.009608 3 1 0 1.405376 -1.349609 1.022884 4 6 0 0.655779 1.090763 -0.206546 5 6 0 -0.507003 0.573921 0.670936 6 1 0 0.254396 1.384754 -1.171500 7 1 0 1.066833 1.991116 0.245453 8 1 0 -1.147874 1.410703 0.926292 9 1 0 -0.110859 0.180045 1.601536 10 6 0 -1.324585 -0.480358 -0.037772 11 1 0 -0.785281 -1.349343 -0.367852 12 6 0 -2.614457 -0.380134 -0.280651 13 1 0 -3.186997 0.475406 0.028366 14 1 0 -3.153524 -1.150580 -0.798485 15 6 0 1.798242 0.119816 -0.428514 16 1 0 2.483381 0.415577 -1.204825 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689819 1.9586831 1.7381960 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2085847585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000249 0.000113 0.000158 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723231. 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. SCF Done: E(RHF) = -231.689615732 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 -0.000042858 -0.000025451 0.000017387 2 1 0.000021345 0.000003962 -0.000005311 3 1 0.000009690 0.000007943 -0.000001317 4 6 -0.000002761 0.000017304 0.000006435 5 6 0.000023133 -0.000030889 0.000016633 6 1 0.000002048 -0.000000317 0.000005732 7 1 0.000000575 -0.000000772 0.000000657 8 1 -0.000001390 0.000010037 0.000009862 9 1 -0.000009890 -0.000004018 0.000004230 10 6 -0.000014006 0.000043808 -0.000019159 11 1 -0.000004723 -0.000013539 0.000003303 12 6 0.000001128 -0.000005441 -0.000005100 13 1 0.000004749 0.000000961 0.000001626 14 1 0.000005675 -0.000008371 -0.000001525 15 6 0.000013561 0.000014591 -0.000035818 16 1 -0.000006277 -0.000009806 0.000002365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043808 RMS 0.000014886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024366 RMS 0.000007172 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -5.30D-07 DEPred=-6.25D-07 R= 8.49D-01 Trust test= 8.49D-01 RLast= 1.06D-02 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00228 0.00622 0.01373 0.02035 Eigenvalues --- 0.02621 0.02713 0.02758 0.03733 0.04201 Eigenvalues --- 0.04596 0.05100 0.05344 0.09082 0.09785 Eigenvalues --- 0.12630 0.13613 0.14458 0.15960 0.16000 Eigenvalues --- 0.16008 0.16022 0.16254 0.20518 0.22155 Eigenvalues --- 0.23025 0.25698 0.27770 0.28308 0.33657 Eigenvalues --- 0.36681 0.37090 0.37222 0.37230 0.37230 Eigenvalues --- 0.37238 0.37253 0.37283 0.37405 0.37996 Eigenvalues --- 0.54150 0.65443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.24304389D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.79647 0.14496 0.03833 0.01580 0.00444 Iteration 1 RMS(Cart)= 0.00033431 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R2 2.02719 0.00000 -0.00001 0.00000 -0.00001 2.02718 R3 2.48812 0.00001 0.00004 -0.00006 -0.00002 2.48810 R4 2.92093 0.00001 -0.00010 0.00013 0.00003 2.92097 R5 2.05162 0.00000 0.00002 -0.00003 -0.00001 2.05161 R6 2.05616 0.00000 0.00001 0.00000 0.00001 2.05617 R7 2.86419 -0.00002 0.00000 -0.00007 -0.00007 2.86411 R8 2.04940 -0.00001 0.00000 -0.00002 -0.00002 2.04938 R9 2.05110 0.00001 0.00004 -0.00002 0.00002 2.05112 R10 2.85481 -0.00001 -0.00001 -0.00003 -0.00004 2.85477 R11 2.03085 0.00000 0.00001 -0.00001 0.00000 2.03085 R12 2.48756 0.00001 0.00003 -0.00006 -0.00002 2.48754 R13 2.03112 0.00000 0.00000 -0.00001 -0.00001 2.03111 R14 2.02856 0.00000 0.00000 0.00001 0.00001 2.02857 R15 2.03490 -0.00001 -0.00002 0.00001 -0.00001 2.03489 A1 2.02348 0.00000 -0.00002 0.00001 -0.00002 2.02346 A2 2.11413 0.00000 -0.00001 0.00003 0.00003 2.11415 A3 2.14558 0.00000 0.00003 -0.00004 -0.00001 2.14557 A4 1.89336 0.00000 0.00002 0.00000 0.00002 1.89338 A5 1.90187 0.00000 0.00005 -0.00008 -0.00002 1.90184 A6 2.02192 -0.00001 0.00001 -0.00002 -0.00001 2.02190 A7 1.85961 0.00000 -0.00004 0.00007 0.00003 1.85964 A8 1.89862 0.00000 -0.00004 0.00005 0.00000 1.89862 A9 1.88196 0.00000 0.00000 -0.00001 -0.00001 1.88195 A10 1.89676 -0.00001 -0.00005 0.00001 -0.00005 1.89671 A11 1.91082 0.00000 0.00008 -0.00010 -0.00002 1.91080 A12 1.95428 0.00000 0.00003 -0.00004 0.00000 1.95428 A13 1.86899 0.00000 -0.00006 0.00006 0.00000 1.86899 A14 1.90617 0.00000 0.00001 -0.00002 -0.00001 1.90616 A15 1.92463 0.00001 -0.00001 0.00009 0.00008 1.92471 A16 2.02284 -0.00001 -0.00005 0.00001 -0.00005 2.02279 A17 2.16969 0.00001 0.00006 -0.00003 0.00003 2.16972 A18 2.09050 0.00000 -0.00001 0.00004 0.00003 2.09053 A19 2.12883 0.00000 0.00001 0.00001 0.00002 2.12885 A20 2.12519 0.00000 0.00001 0.00002 0.00002 2.12521 A21 2.02916 -0.00001 -0.00001 -0.00003 -0.00004 2.02912 A22 2.22052 -0.00001 0.00000 -0.00003 -0.00003 2.22049 A23 2.06994 0.00000 -0.00001 0.00000 -0.00001 2.06992 A24 1.99240 0.00001 0.00001 0.00003 0.00004 1.99244 D1 -3.11414 -0.00002 -0.00016 -0.00026 -0.00042 -3.11456 D2 -0.00191 -0.00002 -0.00026 -0.00026 -0.00052 -0.00243 D3 0.02410 0.00001 0.00025 0.00001 0.00025 0.02435 D4 3.13633 0.00001 0.00015 0.00000 0.00015 3.13649 D5 -1.20707 0.00000 0.00000 -0.00039 -0.00038 -1.20745 D6 3.04019 0.00000 0.00006 -0.00040 -0.00035 3.03984 D7 0.90007 -0.00001 0.00000 -0.00043 -0.00043 0.89964 D8 0.81092 0.00000 0.00000 -0.00035 -0.00035 0.81057 D9 -1.22501 0.00000 0.00005 -0.00036 -0.00031 -1.22532 D10 2.91806 0.00000 -0.00001 -0.00039 -0.00040 2.91767 D11 2.93589 0.00000 0.00004 -0.00043 -0.00039 2.93550 D12 0.89997 0.00000 0.00010 -0.00045 -0.00036 0.89961 D13 -1.24015 -0.00001 0.00003 -0.00047 -0.00044 -1.24059 D14 -0.24839 0.00000 -0.00027 0.00058 0.00031 -0.24808 D15 2.92145 0.00000 -0.00017 0.00058 0.00041 2.92186 D16 -2.38583 0.00000 -0.00026 0.00056 0.00030 -2.38554 D17 0.78401 0.00000 -0.00017 0.00056 0.00039 0.78440 D18 1.88716 0.00000 -0.00019 0.00046 0.00026 1.88742 D19 -1.22618 0.00000 -0.00010 0.00046 0.00036 -1.22582 D20 1.00824 0.00001 0.00045 -0.00022 0.00023 1.00847 D21 -2.11415 0.00000 0.00025 -0.00074 -0.00049 -2.11464 D22 3.10991 0.00000 0.00041 -0.00025 0.00017 3.11008 D23 -0.01247 -0.00001 0.00021 -0.00077 -0.00056 -0.01303 D24 -1.12401 0.00001 0.00034 -0.00013 0.00020 -1.12380 D25 2.03679 0.00000 0.00014 -0.00066 -0.00052 2.03628 D26 -0.01377 0.00001 0.00009 0.00029 0.00038 -0.01339 D27 3.12892 0.00001 0.00009 0.00053 0.00062 3.12954 D28 -3.13545 -0.00001 -0.00012 -0.00025 -0.00037 -3.13582 D29 0.00724 0.00000 -0.00012 -0.00001 -0.00013 0.00711 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001310 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.411731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0727 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3167 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5457 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0857 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0881 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5157 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0845 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0854 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5107 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0747 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0748 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0735 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9366 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.1306 -DE/DX = 0.0 ! ! A3 A(3,1,15) 122.9325 -DE/DX = 0.0 ! ! A4 A(5,4,6) 108.4814 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.9689 -DE/DX = 0.0 ! ! A6 A(5,4,15) 115.8474 -DE/DX = 0.0 ! ! A7 A(6,4,7) 106.5481 -DE/DX = 0.0 ! ! A8 A(6,4,15) 108.7829 -DE/DX = 0.0 ! ! A9 A(7,4,15) 107.8282 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.6761 -DE/DX = 0.0 ! ! A11 A(4,5,9) 109.482 -DE/DX = 0.0 ! ! A12 A(4,5,10) 111.9723 -DE/DX = 0.0 ! ! A13 A(8,5,9) 107.0855 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.2153 -DE/DX = 0.0 ! ! A15 A(9,5,10) 110.2731 -DE/DX = 0.0 ! ! A16 A(5,10,11) 115.9001 -DE/DX = 0.0 ! ! A17 A(5,10,12) 124.3139 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.7769 -DE/DX = 0.0 ! ! A19 A(10,12,13) 121.9732 -DE/DX = 0.0 ! ! A20 A(10,12,14) 121.7645 -DE/DX = 0.0 ! ! A21 A(13,12,14) 116.2623 -DE/DX = 0.0 ! ! A22 A(1,15,4) 127.2265 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.5986 -DE/DX = 0.0 ! ! A24 A(4,15,16) 114.156 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -178.4271 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -0.1094 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 1.3808 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 179.6985 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) -69.16 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) 174.1899 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) 51.5705 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 46.4622 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) -70.1879 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) 167.1927 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) 168.2143 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) 51.5642 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) -71.0552 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -14.2318 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 167.387 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -136.6982 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) 44.9206 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) 108.1262 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -70.255 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 57.7678 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -121.1316 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) 178.185 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) -0.7144 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) -64.4009 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) 116.6997 -DE/DX = 0.0 ! ! D26 D(5,10,12,13) -0.789 -DE/DX = 0.0 ! ! D27 D(5,10,12,14) 179.274 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) -179.6483 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) 0.4147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840778 3.154199 0.614456 2 1 0 -2.891383 3.595891 1.591459 3 1 0 -2.468969 2.148815 0.572749 4 6 0 -3.239170 3.325805 -1.886985 5 6 0 -2.451737 2.023940 -2.159491 6 1 0 -2.847869 4.106192 -2.532396 7 1 0 -4.278001 3.177616 -2.174690 8 1 0 -2.708891 1.663293 -3.149406 9 1 0 -2.758997 1.260231 -1.452084 10 6 0 -0.958561 2.239605 -2.081247 11 1 0 -0.588482 2.627681 -1.149917 12 6 0 -0.121949 2.003991 -3.069868 13 1 0 -0.454263 1.621389 -4.017721 14 1 0 0.932060 2.182919 -2.973008 15 6 0 -3.220508 3.821887 -0.454929 16 1 0 -3.587597 4.826698 -0.331837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073400 0.000000 3 H 1.072743 1.819404 0.000000 4 C 2.538773 3.506205 2.833515 0.000000 5 C 3.020532 4.090714 2.735147 1.545692 0.000000 6 H 3.287707 4.155536 3.690097 1.085668 2.152151 7 H 3.137752 4.035039 3.446658 1.088073 2.160194 8 H 4.050537 5.122893 3.761348 2.153799 1.084494 9 H 2.804352 3.838748 2.230168 2.164787 1.085396 10 C 3.412629 4.366243 3.055041 2.533525 1.510699 11 H 2.909136 3.708897 2.594827 2.838449 2.203512 12 C 4.721149 5.650829 4.335682 3.586569 2.501419 13 H 5.431576 6.426593 5.040797 3.898818 2.757711 14 H 5.295998 6.119605 4.913305 4.459237 3.483844 15 C 1.316657 2.084970 2.102405 1.515662 2.594061 16 H 2.061664 2.387188 3.039845 2.189192 3.533546 6 7 8 9 10 6 H 0.000000 7 H 1.742265 0.000000 8 H 2.523444 2.388588 0.000000 9 H 3.045401 2.550666 1.745243 0.000000 10 C 2.693913 3.450693 2.129967 2.143966 0.000000 11 H 3.033491 3.868480 3.069876 2.583092 1.074680 12 C 3.484073 4.410386 2.610493 3.181891 1.316361 13 H 3.756299 4.521015 2.416418 3.467669 2.094383 14 H 4.263916 5.363904 3.682072 4.097373 2.091148 15 C 2.129685 2.119187 3.490199 2.787364 3.203893 16 H 2.430799 2.567535 4.326424 3.828997 4.082317 11 12 13 14 15 11 H 0.000000 12 C 2.071921 0.000000 13 H 3.042193 1.074822 0.000000 14 H 2.415269 1.073467 1.824454 0.000000 15 C 2.972658 4.443391 5.018744 5.125501 0.000000 16 H 3.807836 5.241679 5.803234 5.864525 1.076824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.038452 -0.992391 0.233967 2 1 0 2.895986 -1.597772 0.009608 3 1 0 1.405376 -1.349609 1.022884 4 6 0 0.655779 1.090763 -0.206546 5 6 0 -0.507003 0.573921 0.670936 6 1 0 0.254396 1.384754 -1.171500 7 1 0 1.066833 1.991116 0.245453 8 1 0 -1.147874 1.410703 0.926292 9 1 0 -0.110859 0.180045 1.601536 10 6 0 -1.324585 -0.480358 -0.037772 11 1 0 -0.785281 -1.349343 -0.367852 12 6 0 -2.614457 -0.380134 -0.280651 13 1 0 -3.186997 0.475406 0.028366 14 1 0 -3.153524 -1.150580 -0.798485 15 6 0 1.798242 0.119816 -0.428514 16 1 0 2.483381 0.415577 -1.204825 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689819 1.9586831 1.7381960 ********************************************************************** 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 -- -11.17558 -11.17041 -11.16843 -11.16731 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04826 -0.97539 -0.87752 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62567 -0.60941 Alpha occ. eigenvalues -- -0.59613 -0.55349 -0.52493 -0.50017 -0.47583 Alpha occ. eigenvalues -- -0.46444 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18845 0.19533 0.27459 0.29110 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35593 0.37045 0.38339 Alpha virt. eigenvalues -- 0.38584 0.40856 0.42000 0.51299 0.51741 Alpha virt. eigenvalues -- 0.59880 0.62281 0.84387 0.91481 0.93318 Alpha virt. eigenvalues -- 0.96473 0.98611 1.01177 1.03128 1.05964 Alpha virt. eigenvalues -- 1.07265 1.10382 1.11518 1.12184 1.13778 Alpha virt. eigenvalues -- 1.18129 1.20418 1.30081 1.33295 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39153 1.39466 1.40808 1.43767 Alpha virt. eigenvalues -- 1.45595 1.47225 1.59945 1.64420 1.66549 Alpha virt. eigenvalues -- 1.73586 1.75848 1.99734 2.06058 2.29489 Alpha virt. eigenvalues -- 2.54702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213218 0.397769 0.398278 -0.069930 -0.004262 0.001863 2 H 0.397769 0.463657 -0.022113 0.002439 0.000041 -0.000046 3 H 0.398278 -0.022113 0.465366 -0.002592 -0.000061 0.000039 4 C -0.069930 0.002439 -0.002592 5.452411 0.254589 0.381807 5 C -0.004262 0.000041 -0.000061 0.254589 5.435301 -0.042949 6 H 0.001863 -0.000046 0.000039 0.381807 -0.042949 0.505617 7 H -0.000079 -0.000059 0.000066 0.384874 -0.039096 -0.026780 8 H -0.000040 0.000000 0.000021 -0.039836 0.396046 -0.000660 9 H 0.000830 -0.000023 0.001450 -0.046598 0.384663 0.003361 10 C -0.000785 -0.000007 -0.000088 -0.092494 0.270671 -0.001033 11 H 0.001915 0.000035 0.000118 -0.001412 -0.037754 0.000056 12 C 0.000082 0.000000 0.000026 0.000543 -0.080316 0.000799 13 H 0.000000 0.000000 0.000000 0.000034 -0.001779 0.000054 14 H 0.000000 0.000000 0.000000 -0.000076 0.002684 -0.000012 15 C 0.543300 -0.051110 -0.051212 0.264603 -0.071673 -0.047581 16 H -0.045094 -0.002687 0.002263 -0.040839 0.002176 -0.001427 7 8 9 10 11 12 1 C -0.000079 -0.000040 0.000830 -0.000785 0.001915 0.000082 2 H -0.000059 0.000000 -0.000023 -0.000007 0.000035 0.000000 3 H 0.000066 0.000021 0.001450 -0.000088 0.000118 0.000026 4 C 0.384874 -0.039836 -0.046598 -0.092494 -0.001412 0.000543 5 C -0.039096 0.396046 0.384663 0.270671 -0.037754 -0.080316 6 H -0.026780 -0.000660 0.003361 -0.001033 0.000056 0.000799 7 H 0.502876 -0.002521 -0.000847 0.003914 0.000018 -0.000017 8 H -0.002521 0.491214 -0.023896 -0.051084 0.002104 0.001763 9 H -0.000847 -0.023896 0.507691 -0.047954 -0.000477 0.000438 10 C 0.003914 -0.051084 -0.047954 5.292505 0.396220 0.543228 11 H 0.000018 0.002104 -0.000477 0.396220 0.440899 -0.039353 12 C -0.000017 0.001763 0.000438 0.543228 -0.039353 5.197658 13 H -0.000002 0.002423 0.000082 -0.054725 0.002184 0.399624 14 H 0.000001 0.000067 -0.000063 -0.051679 -0.001927 0.396618 15 C -0.049779 0.003142 -0.002214 0.001982 0.002488 0.000151 16 H 0.000128 -0.000028 0.000005 -0.000077 -0.000002 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.543300 -0.045094 2 H 0.000000 0.000000 -0.051110 -0.002687 3 H 0.000000 0.000000 -0.051212 0.002263 4 C 0.000034 -0.000076 0.264603 -0.040839 5 C -0.001779 0.002684 -0.071673 0.002176 6 H 0.000054 -0.000012 -0.047581 -0.001427 7 H -0.000002 0.000001 -0.049779 0.000128 8 H 0.002423 0.000067 0.003142 -0.000028 9 H 0.000082 -0.000063 -0.002214 0.000005 10 C -0.054725 -0.051679 0.001982 -0.000077 11 H 0.002184 -0.001927 0.002488 -0.000002 12 C 0.399624 0.396618 0.000151 0.000000 13 H 0.472492 -0.021926 -0.000001 0.000000 14 H -0.021926 0.467613 0.000001 0.000000 15 C -0.000001 0.000001 5.257822 0.403746 16 H 0.000000 0.000000 0.403746 0.460171 Mulliken charges: 1 1 C -0.437067 2 H 0.212105 3 H 0.208439 4 C -0.447523 5 C -0.468280 6 H 0.226893 7 H 0.227305 8 H 0.221285 9 H 0.223552 10 C -0.208595 11 H 0.234889 12 C -0.421245 13 H 0.201541 14 H 0.208698 15 C -0.203663 16 H 0.221665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016522 4 C 0.006675 5 C -0.023442 10 C 0.026295 12 C -0.011006 15 C 0.018001 Electronic spatial extent (au): = 750.5779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2284 Y= 0.3786 Z= -0.0427 Tot= 0.4442 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7199 YY= -37.6421 ZZ= -40.0106 XY= -0.8795 XZ= -0.6966 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0710 YY= 1.1488 ZZ= -1.2197 XY= -0.8795 XZ= -0.6966 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4451 YYY= 0.5180 ZZZ= 0.6889 XYY= 1.0212 XXY= -1.1205 XXZ= -6.7558 XZZ= 2.3414 YZZ= 0.7189 YYZ= 0.3014 XYZ= -4.2531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0250 YYYY= -195.5537 ZZZZ= -100.9012 XXXY= -13.6818 XXXZ= -6.6210 YYYX= -2.3307 YYYZ= 2.2298 ZZZX= -2.7124 ZZZY= -2.5358 XXYY= -146.2553 XXZZ= -145.7329 YYZZ= -49.1556 XXYZ= 6.1488 YYXZ= 3.9376 ZZXY= 1.4477 N-N= 2.192085847585D+02 E-N=-9.766049228382D+02 KE= 2.312730361236D+02 1\1\GINC-CH-MACTEACH02\FOpt\RHF\3-21G\C6H10\YF1411\04-Feb-2014\0\\# op t hf/3-21g geom=connectivity\\GUACHE 1,5 HEXADIENE- OPT\\0,1\C,-2.8407 783164,3.1541986089,0.6144555069\H,-2.8913825293,3.5958906471,1.591458 6079\H,-2.4689692979,2.1488146897,0.5727494877\C,-3.239170233,3.325805 2987,-1.8869849172\C,-2.45173736,2.023939557,-2.1594906052\H,-2.847868 5152,4.1061917679,-2.532395822\H,-4.2780011152,3.1776159726,-2.1746896 784\H,-2.7088913801,1.663293341,-3.1494062057\H,-2.7589974092,1.260230 6878,-1.4520842787\C,-0.9585606615,2.2396051731,-2.0812467607\H,-0.588 4819032,2.6276811451,-1.1499167973\C,-0.121949109,2.0039906914,-3.0698 681321\H,-0.4542634175,1.6213888244,-4.0177210572\H,0.9320598993,2.182 9186463,-2.9730083652\C,-3.2205079909,3.8218873024,-0.4549289676\H,-3. 5875967607,4.8266975466,-0.331836965\\Version=EM64M-G09RevD.01\State=1 -A\HF=-231.6896157\RMSD=4.117e-09\RMSF=1.489e-05\Dipole=-0.1536587,0.0 678542,-0.048213\Quadrupole=-0.4888887,-0.4611242,0.9500129,-0.3996201 ,0.6373837,0.4796617\PG=C01 [X(C6H10)]\\@ ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 53.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 16:13:42 2014.