Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5800. 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: EM64W-G09RevD.01 13-Apr-2013 25-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_GAUCHE3.chk Default route: MaxDisk=10GB -------------------------------- # 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; ------------------------------- Gauche 3 conformer optimization ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.25676 -0.73166 1.07453 C 0.25676 0.73166 1.07453 H -1.34169 -0.73572 1.079 H 0.07498 -1.21151 1.99168 H -0.07498 1.21151 1.99168 H 1.34169 0.73572 1.079 C -0.25676 1.51175 -0.10984 C 0.49938 2.13743 -0.98604 H -1.32816 1.53772 -0.21462 H 0.0792 2.68093 -1.81066 H 1.57175 2.13053 -0.91732 C 0.25676 -1.51175 -0.10984 C 0.99056 -2.60116 -0.0346 H -0.01666 -1.11806 -1.07411 H 1.33149 -3.11589 -0.91253 H 1.2796 -3.02637 0.90901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.087 estimate D2E/DX2 ! ! R4 R(1,12) 1.5083 estimate D2E/DX2 ! ! R5 R(2,5) 1.087 estimate D2E/DX2 ! ! R6 R(2,6) 1.0849 estimate D2E/DX2 ! ! R7 R(2,7) 1.5083 estimate D2E/DX2 ! ! R8 R(7,8) 1.3157 estimate D2E/DX2 ! ! R9 R(7,9) 1.0768 estimate D2E/DX2 ! ! R10 R(8,10) 1.0733 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3157 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5509 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3908 estimate D2E/DX2 ! ! A3 A(2,1,12) 112.0421 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.4615 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.9842 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.2891 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.3908 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.5509 estimate D2E/DX2 ! ! A9 A(1,2,7) 112.0421 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.4615 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.2891 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.9842 estimate D2E/DX2 ! ! A13 A(2,7,8) 124.9768 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.3168 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.7064 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.837 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8632 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.2996 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.9768 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.3168 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7064 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.837 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8632 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2996 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 62.5215 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.4983 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -58.1543 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -54.4554 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 62.5215 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -175.1312 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -175.1312 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -58.1543 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 64.193 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 120.1536 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -59.8071 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -117.746 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 62.2933 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 0.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -179.9607 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -123.9278 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 56.1115 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 115.9186 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -64.0421 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -1.8274 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 178.2118 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -179.8422 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 0.3222 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.1169 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.7186 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.8422 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.3222 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1169 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.7186 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256756 -0.731664 1.074526 2 6 0 0.256756 0.731664 1.074526 3 1 0 -1.341687 -0.735718 1.079002 4 1 0 0.074983 -1.211512 1.991680 5 1 0 -0.074983 1.211512 1.991680 6 1 0 1.341687 0.735718 1.079002 7 6 0 -0.256756 1.511752 -0.109837 8 6 0 0.499377 2.137430 -0.986037 9 1 0 -1.328162 1.537716 -0.214620 10 1 0 0.079195 2.680927 -1.810656 11 1 0 1.571747 2.130533 -0.917318 12 6 0 0.256756 -1.511752 -0.109837 13 6 0 0.990558 -2.601160 -0.034597 14 1 0 -0.016655 -1.118063 -1.074108 15 1 0 1.331489 -3.115890 -0.912525 16 1 0 1.279601 -3.026373 0.909010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550814 0.000000 3 H 1.084948 2.169850 0.000000 4 H 1.086957 2.156420 1.751090 0.000000 5 H 2.156420 1.086957 2.495842 2.427660 0.000000 6 H 2.169850 1.084948 3.060330 2.495842 1.751090 7 C 2.536855 1.508293 2.764333 3.455805 2.130624 8 C 3.612389 2.506185 3.988594 4.501369 3.170806 9 H 2.821328 2.196266 2.615749 3.794052 2.558247 10 H 4.481397 3.486464 4.694943 5.441402 4.079303 11 H 3.937390 2.766492 4.548493 4.676734 3.466784 12 C 1.508293 2.536855 2.137893 2.130624 3.455805 13 C 2.506185 3.588361 3.187373 2.622060 4.447207 14 H 2.196266 2.848311 2.556908 3.068581 3.850893 15 H 3.486464 4.461737 4.096007 3.693220 5.398053 16 H 2.766492 3.898263 3.485276 2.432488 4.578946 6 7 8 9 10 6 H 0.000000 7 C 2.137893 0.000000 8 C 2.634135 1.315651 0.000000 9 H 3.073232 1.076831 2.072351 0.000000 10 H 3.705111 2.091081 1.073284 2.415557 0.000000 11 H 2.446166 2.092448 1.074592 3.042152 1.824472 12 C 2.764333 3.066801 3.760734 3.438343 4.528010 13 C 3.535272 4.298546 4.858058 4.747543 5.646717 14 H 3.149203 2.811297 3.297314 3.084142 3.870919 15 H 4.336032 4.958014 5.319322 5.405263 5.998164 16 H 3.766442 4.898267 5.555611 5.375303 6.435125 11 12 13 14 15 11 H 0.000000 12 C 3.955688 0.000000 13 C 4.848288 1.315651 0.000000 14 H 3.619528 1.076831 2.072351 0.000000 15 H 5.251924 2.091081 1.073284 2.415557 0.000000 16 H 5.478550 2.092448 1.074592 3.042152 1.824472 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720541 0.968396 -0.244790 2 6 0 0.660634 0.916756 0.458568 3 1 0 -0.605923 1.385530 -1.239765 4 1 0 -1.366703 1.637891 0.317105 5 1 0 1.030255 1.933536 0.563520 6 1 0 0.544667 0.507851 1.456796 7 6 0 1.662032 0.100434 -0.319743 8 6 0 2.325691 -0.931597 0.155025 9 1 0 1.821126 0.414927 -1.337264 10 1 0 3.030158 -1.476059 -0.444331 11 1 0 2.190661 -1.277735 1.163342 12 6 0 -1.364828 -0.392847 -0.327610 13 6 0 -2.527120 -0.710529 0.200682 14 1 0 -0.802620 -1.136364 -0.866747 15 1 0 -2.937934 -1.698185 0.112899 16 1 0 -3.118901 0.004932 0.741659 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0213750 1.9139394 1.6548230 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 217.5373967765 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= 9.50D-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=4722971. 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) = -231.692382268 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17288 -11.16865 -11.16844 -11.16807 -11.15820 Alpha occ. eigenvalues -- -11.15427 -1.09993 -1.05010 -0.97766 -0.86536 Alpha occ. eigenvalues -- -0.76799 -0.74611 -0.65362 -0.63450 -0.60110 Alpha occ. eigenvalues -- -0.59896 -0.55158 -0.51964 -0.50648 -0.47619 Alpha occ. eigenvalues -- -0.46329 -0.36885 -0.35356 Alpha virt. eigenvalues -- 0.18697 0.19425 0.29100 0.29782 0.30696 Alpha virt. eigenvalues -- 0.31021 0.33158 0.36088 0.36245 0.37470 Alpha virt. eigenvalues -- 0.38235 0.38995 0.43968 0.50270 0.52765 Alpha virt. eigenvalues -- 0.59867 0.60689 0.85978 0.88287 0.94346 Alpha virt. eigenvalues -- 0.94986 0.96931 1.01239 1.02878 1.03954 Alpha virt. eigenvalues -- 1.08487 1.10433 1.11771 1.12115 1.14253 Alpha virt. eigenvalues -- 1.17641 1.19540 1.29411 1.31699 1.34774 Alpha virt. eigenvalues -- 1.35130 1.38577 1.39741 1.40888 1.43367 Alpha virt. eigenvalues -- 1.44658 1.52818 1.59150 1.64373 1.65336 Alpha virt. eigenvalues -- 1.74425 1.76447 2.01286 2.09124 2.31819 Alpha virt. eigenvalues -- 2.49054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.460350 0.250627 0.384672 0.393666 -0.045368 -0.040318 2 C 0.250627 5.454181 -0.047074 -0.039347 0.386359 0.389118 3 H 0.384672 -0.047074 0.510926 -0.023115 -0.000800 0.003030 4 H 0.393666 -0.039347 -0.023115 0.494907 -0.002017 -0.001103 5 H -0.045368 0.386359 -0.000800 -0.002017 0.504779 -0.022433 6 H -0.040318 0.389118 0.003030 -0.001103 -0.022433 0.490194 7 C -0.089977 0.267583 -0.001185 0.003678 -0.048976 -0.049739 8 C 0.000812 -0.078291 0.000103 -0.000051 0.000531 0.001912 9 H -0.000168 -0.041139 0.001999 -0.000029 -0.000258 0.002251 10 H -0.000073 0.002612 0.000001 0.000001 -0.000064 0.000058 11 H 0.000008 -0.001764 0.000004 0.000000 0.000070 0.002283 12 C 0.264915 -0.090042 -0.048004 -0.051532 0.004139 0.000024 13 C -0.078699 0.000780 0.000582 0.001806 -0.000028 0.000789 14 H -0.040053 -0.001834 -0.000036 0.002222 0.000016 0.000272 15 H 0.002634 -0.000069 -0.000066 0.000059 0.000001 -0.000009 16 H -0.001827 0.000004 0.000082 0.002443 -0.000001 0.000043 7 8 9 10 11 12 1 C -0.089977 0.000812 -0.000168 -0.000073 0.000008 0.264915 2 C 0.267583 -0.078291 -0.041139 0.002612 -0.001764 -0.090042 3 H -0.001185 0.000103 0.001999 0.000001 0.000004 -0.048004 4 H 0.003678 -0.000051 -0.000029 0.000001 0.000000 -0.051532 5 H -0.048976 0.000531 -0.000258 -0.000064 0.000070 0.004139 6 H -0.049739 0.001912 0.002251 0.000058 0.002283 0.000024 7 C 5.289407 0.544486 0.397717 -0.051799 -0.054417 -0.000910 8 C 0.544486 5.192624 -0.040846 0.396150 0.399588 0.000133 9 H 0.397717 -0.040846 0.461091 -0.002113 0.002303 0.000171 10 H -0.051799 0.396150 -0.002113 0.466917 -0.021481 0.000002 11 H -0.054417 0.399588 0.002303 -0.021481 0.465535 0.000031 12 C -0.000910 0.000133 0.000171 0.000002 0.000031 5.287082 13 C 0.000159 0.000041 -0.000001 0.000000 0.000002 0.546313 14 H 0.004205 0.001119 0.000100 0.000029 0.000023 0.395353 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051614 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.055162 13 14 15 16 1 C -0.078699 -0.040053 0.002634 -0.001827 2 C 0.000780 -0.001834 -0.000069 0.000004 3 H 0.000582 -0.000036 -0.000066 0.000082 4 H 0.001806 0.002222 0.000059 0.002443 5 H -0.000028 0.000016 0.000001 -0.000001 6 H 0.000789 0.000272 -0.000009 0.000043 7 C 0.000159 0.004205 0.000001 -0.000001 8 C 0.000041 0.001119 0.000000 0.000000 9 H -0.000001 0.000100 0.000000 0.000000 10 H 0.000000 0.000029 0.000000 0.000000 11 H 0.000002 0.000023 0.000000 0.000000 12 C 0.546313 0.395353 -0.051614 -0.055162 13 C 5.193726 -0.039611 0.396864 0.399673 14 H -0.039611 0.445429 -0.001999 0.002240 15 H 0.396864 -0.001999 0.466908 -0.021894 16 H 0.399673 0.002240 -0.021894 0.472845 Mulliken charges: 1 1 C -0.461203 2 C -0.451705 3 H 0.218882 4 H 0.218413 5 H 0.224050 6 H 0.223630 7 C -0.210231 8 C -0.418310 9 H 0.218924 10 H 0.209760 11 H 0.207818 12 C -0.200898 13 C -0.422396 14 H 0.232527 15 H 0.209184 16 H 0.201556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023908 2 C -0.004026 7 C 0.008693 8 C -0.000732 12 C 0.031629 13 C -0.011657 Electronic spatial extent (au): = 775.2246 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1306 Y= 0.3015 Z= -0.0567 Tot= 0.3334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.1650 YY= -37.7615 ZZ= -38.7492 XY= -0.9572 XZ= -1.8469 YZ= 0.0400 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2731 YY= 1.1304 ZZ= 0.1427 XY= -0.9572 XZ= -1.8469 YZ= 0.0400 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5130 YYY= -0.0954 ZZZ= -0.1678 XYY= -0.4602 XXY= -5.9931 XXZ= 2.3561 XZZ= 4.1172 YZZ= 0.6857 YYZ= -0.1767 XYZ= -1.7457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -777.1076 YYYY= -211.4628 ZZZZ= -90.9699 XXXY= -12.3699 XXXZ= -27.4933 YYYX= 3.6657 YYYZ= 1.9690 ZZZX= -2.0702 ZZZY= -2.6494 XXYY= -149.3503 XXZZ= -145.0916 YYZZ= -50.8449 XXYZ= 1.5502 YYXZ= 0.3488 ZZXY= -4.0563 N-N= 2.175373967765D+02 E-N=-9.732955560116D+02 KE= 2.312868570764D+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 0.005769909 -0.002972180 0.004167014 2 6 0.000237874 0.000787457 -0.000567909 3 1 -0.001177750 0.001270840 -0.000821080 4 1 -0.001569965 -0.000014441 -0.000955531 5 1 -0.000732769 0.000149085 -0.000187295 6 1 -0.000832823 -0.001042331 -0.000264588 7 6 -0.000587614 0.000567314 0.000697648 8 6 0.000461181 -0.000089456 -0.001114842 9 1 -0.000460488 0.000445397 0.000098411 10 1 -0.000079712 0.000191866 -0.000026629 11 1 -0.000120105 -0.000030252 0.000129270 12 6 -0.002496351 0.001079097 -0.003035027 13 6 0.000280164 -0.000102082 0.001080469 14 1 0.001007689 -0.000187230 0.000753380 15 1 -0.000012523 0.000060651 -0.000092273 16 1 0.000313283 -0.000113735 0.000138981 ------------------------------------------------------------------- Cartesian Forces: Max 0.005769909 RMS 0.001389887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001670183 RMS 0.000629599 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04124 Eigenvalues --- 0.04124 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27582 0.31523 0.31523 Eigenvalues --- 0.35167 0.35167 0.35403 0.35403 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63028 0.63028 RFO step: Lambda=-4.83489627D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06027938 RMS(Int)= 0.00150760 Iteration 2 RMS(Cart)= 0.00194641 RMS(Int)= 0.00004112 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00004111 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93061 0.00022 0.00000 0.00081 0.00081 2.93142 R2 2.05025 0.00117 0.00000 0.00330 0.00330 2.05355 R3 2.05405 -0.00128 0.00000 -0.00363 -0.00363 2.05042 R4 2.85026 0.00022 0.00000 0.00069 0.00069 2.85095 R5 2.05405 0.00013 0.00000 0.00037 0.00037 2.05442 R6 2.05025 -0.00084 0.00000 -0.00236 -0.00236 2.04789 R7 2.85026 0.00100 0.00000 0.00316 0.00316 2.85342 R8 2.48622 0.00086 0.00000 0.00136 0.00136 2.48758 R9 2.03492 0.00046 0.00000 0.00126 0.00126 2.03618 R10 2.02821 0.00015 0.00000 0.00040 0.00040 2.02862 R11 2.03068 -0.00011 0.00000 -0.00030 -0.00030 2.03038 R12 2.48622 0.00052 0.00000 0.00082 0.00082 2.48704 R13 2.03492 -0.00100 0.00000 -0.00274 -0.00274 2.03217 R14 2.02821 0.00004 0.00000 0.00012 0.00012 2.02833 R15 2.03068 0.00025 0.00000 0.00068 0.00068 2.03137 A1 1.91202 -0.00128 0.00000 -0.01819 -0.01825 1.89377 A2 1.89178 0.00139 0.00000 0.01743 0.01742 1.90919 A3 1.95550 -0.00054 0.00000 -0.00291 -0.00305 1.95245 A4 1.87556 -0.00004 0.00000 0.00106 0.00118 1.87673 A5 1.91959 0.00049 0.00000 -0.00525 -0.00541 1.91417 A6 1.90745 0.00002 0.00000 0.00846 0.00839 1.91584 A7 1.89178 0.00015 0.00000 0.00092 0.00092 1.89270 A8 1.91202 -0.00140 0.00000 -0.00994 -0.00994 1.90208 A9 1.95550 0.00105 0.00000 0.00369 0.00370 1.95920 A10 1.87556 0.00060 0.00000 0.00647 0.00648 1.88204 A11 1.90745 -0.00095 0.00000 -0.00701 -0.00700 1.90045 A12 1.91959 0.00053 0.00000 0.00593 0.00594 1.92553 A13 2.18126 0.00027 0.00000 0.00122 0.00122 2.18248 A14 2.01266 -0.00001 0.00000 0.00018 0.00018 2.01284 A15 2.08927 -0.00026 0.00000 -0.00141 -0.00141 2.08786 A16 2.12646 0.00006 0.00000 0.00040 0.00040 2.12686 A17 2.12691 -0.00016 0.00000 -0.00102 -0.00102 2.12589 A18 2.02981 0.00010 0.00000 0.00063 0.00063 2.03044 A19 2.18126 -0.00167 0.00000 -0.00758 -0.00766 2.17360 A20 2.01266 0.00115 0.00000 0.00572 0.00564 2.01829 A21 2.08927 0.00052 0.00000 0.00185 0.00177 2.09104 A22 2.12646 -0.00025 0.00000 -0.00155 -0.00156 2.12490 A23 2.12691 0.00030 0.00000 0.00186 0.00185 2.12877 A24 2.02981 -0.00005 0.00000 -0.00029 -0.00030 2.02952 D1 1.09121 0.00030 0.00000 0.08645 0.08638 1.17759 D2 3.13284 0.00033 0.00000 0.08922 0.08915 -3.06120 D3 -1.01498 0.00073 0.00000 0.09227 0.09220 -0.92279 D4 -0.95043 0.00027 0.00000 0.08537 0.08541 -0.86501 D5 1.09121 0.00030 0.00000 0.08813 0.08818 1.17939 D6 -3.05662 0.00070 0.00000 0.09118 0.09123 -2.96539 D7 -3.05662 -0.00034 0.00000 0.06499 0.06501 -2.99160 D8 -1.01498 -0.00031 0.00000 0.06775 0.06778 -0.94721 D9 1.12038 0.00008 0.00000 0.07081 0.07082 1.19120 D10 2.09708 0.00084 0.00000 0.01064 0.01063 2.10771 D11 -1.04383 0.00126 0.00000 0.03444 0.03444 -1.00939 D12 -2.05506 -0.00082 0.00000 -0.01828 -0.01828 -2.07333 D13 1.08722 -0.00040 0.00000 0.00551 0.00553 1.09276 D14 0.00000 -0.00057 0.00000 -0.01504 -0.01506 -0.01506 D15 -3.14091 -0.00014 0.00000 0.00876 0.00875 -3.13215 D16 -2.16295 0.00060 0.00000 0.04374 0.04374 -2.11921 D17 0.97933 0.00060 0.00000 0.04379 0.04379 1.02312 D18 2.02316 0.00038 0.00000 0.04493 0.04493 2.06809 D19 -1.11775 0.00038 0.00000 0.04499 0.04498 -1.07276 D20 -0.03189 -0.00009 0.00000 0.03776 0.03777 0.00587 D21 3.11038 -0.00009 0.00000 0.03781 0.03782 -3.13498 D22 -3.13884 0.00013 0.00000 0.00390 0.00390 -3.13494 D23 0.00562 -0.00004 0.00000 -0.00134 -0.00134 0.00429 D24 0.00204 0.00013 0.00000 0.00384 0.00384 0.00589 D25 -3.13668 -0.00004 0.00000 -0.00139 -0.00139 -3.13807 D26 -3.13884 0.00024 0.00000 0.01302 0.01301 -3.12583 D27 0.00562 0.00005 0.00000 0.00718 0.00717 0.01280 D28 0.00204 -0.00020 0.00000 -0.01174 -0.01173 -0.00969 D29 -3.13668 -0.00039 0.00000 -0.01758 -0.01757 3.12894 Item Value Threshold Converged? Maximum Force 0.001670 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.189441 0.001800 NO RMS Displacement 0.060584 0.001200 NO Predicted change in Energy=-2.596656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258211 -0.733631 1.051190 2 6 0 0.272065 0.724078 1.066859 3 1 0 -1.343195 -0.705401 0.997176 4 1 0 0.010045 -1.224526 1.980900 5 1 0 -0.028375 1.189326 2.002372 6 1 0 1.355227 0.705460 1.038312 7 6 0 -0.268876 1.541741 -0.081535 8 6 0 0.465783 2.142299 -0.993916 9 1 0 -1.342642 1.619128 -0.126716 10 1 0 0.026343 2.717097 -1.786946 11 1 0 1.538677 2.085654 -0.984273 12 6 0 0.288212 -1.517823 -0.116075 13 6 0 0.998162 -2.620637 -0.007224 14 1 0 0.083592 -1.107629 -1.088861 15 1 0 1.377331 -3.135620 -0.869253 16 1 0 1.233012 -3.054395 0.947881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551242 0.000000 3 H 1.086694 2.158084 0.000000 4 H 1.085035 2.168221 1.751702 0.000000 5 H 2.157622 1.087155 2.515782 2.414253 0.000000 6 H 2.162019 1.083697 3.045274 2.534331 1.754392 7 C 2.541750 1.509967 2.714300 3.461744 2.127136 8 C 3.602443 2.509117 3.917427 4.515832 3.182781 9 H 2.845861 2.198412 2.581969 3.789218 2.538709 10 H 4.476997 3.489514 4.619573 5.452827 4.086075 11 H 3.914113 2.768634 4.474518 4.699602 3.489858 12 C 1.508656 2.534899 2.135613 2.135581 3.452057 13 C 2.501901 3.587198 3.187303 2.622621 4.428101 14 H 2.199210 2.835102 2.559113 3.072867 3.852825 15 H 3.483196 4.457287 4.097656 3.693931 5.378420 16 H 2.760502 3.900568 3.486696 2.431296 4.551068 6 7 8 9 10 6 H 0.000000 7 C 2.142693 0.000000 8 C 2.643022 1.316371 0.000000 9 H 3.077430 1.077498 2.072714 0.000000 10 H 3.714122 2.092138 1.073498 2.415785 0.000000 11 H 2.455492 2.092373 1.074431 3.042211 1.824872 12 C 2.722887 3.110059 3.768107 3.535570 4.560146 13 C 3.504791 4.351586 4.893112 4.844507 5.709925 14 H 3.070702 2.856239 3.273701 3.224139 3.888332 15 H 4.288728 5.020777 5.357508 5.527861 6.076317 16 H 3.762927 4.943666 5.600433 5.443397 6.499650 11 12 13 14 15 11 H 0.000000 12 C 3.911838 0.000000 13 C 4.836937 1.316084 0.000000 14 H 3.510736 1.075380 2.072576 0.000000 15 H 5.225033 2.090628 1.073345 2.415520 0.000000 16 H 5.499705 2.094207 1.074954 3.042923 1.824664 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712505 0.950880 -0.256788 2 6 0 0.651831 0.896895 0.479435 3 1 0 -0.546377 1.323280 -1.264073 4 1 0 -1.366585 1.654252 0.247938 5 1 0 1.003379 1.914959 0.627310 6 1 0 0.507802 0.450349 1.456293 7 6 0 1.692267 0.128874 -0.300076 8 6 0 2.330911 -0.935920 0.137164 9 1 0 1.903951 0.509649 -1.285572 10 1 0 3.067267 -1.439865 -0.459674 11 1 0 2.145044 -1.347021 1.112280 12 6 0 -1.371611 -0.404769 -0.318726 13 6 0 -2.555407 -0.682595 0.184778 14 1 0 -0.797867 -1.179820 -0.794705 15 1 0 -2.976291 -1.668319 0.127559 16 1 0 -3.153238 0.062342 0.677926 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1691980 1.8896183 1.6402761 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 217.3196688547 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= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_GAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003782 0.002945 0.001310 Ang= -0.57 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=4722971. 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) = -231.692599517 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000764734 -0.000561151 -0.000165744 2 6 0.000719624 0.000446218 0.000374411 3 1 -0.000471394 -0.000298529 0.000152383 4 1 -0.000031241 0.000238585 -0.000493253 5 1 -0.000055202 -0.000148478 -0.000080629 6 1 0.000052701 0.000658594 0.000003456 7 6 0.000006630 -0.000635067 -0.000043776 8 6 0.000123274 -0.000242074 -0.000247293 9 1 0.000124206 0.000176018 0.000306057 10 1 -0.000045990 -0.000098546 0.000017455 11 1 0.000026209 0.000031734 0.000070079 12 6 0.000633597 0.000749051 -0.000044064 13 6 0.000303766 -0.000123636 0.000178506 14 1 -0.000387397 0.000038619 0.000130505 15 1 -0.000051466 -0.000172369 -0.000041409 16 1 -0.000182584 -0.000058970 -0.000116685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764734 RMS 0.000320944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001399712 RMS 0.000313775 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.17D-04 DEPred=-2.60D-04 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2531D-01 Trust test= 8.37D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00289 0.00544 0.00656 0.01723 0.01800 Eigenvalues --- 0.03199 0.03205 0.03205 0.03232 0.04058 Eigenvalues --- 0.04207 0.05392 0.05428 0.09197 0.09320 Eigenvalues --- 0.12705 0.13105 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16117 0.21421 0.21979 Eigenvalues --- 0.22000 0.23858 0.27610 0.31522 0.31870 Eigenvalues --- 0.34749 0.35175 0.35318 0.35444 0.36361 Eigenvalues --- 0.36413 0.36656 0.36676 0.36817 0.36827 Eigenvalues --- 0.62917 0.63057 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.71756114D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90481 0.09519 Iteration 1 RMS(Cart)= 0.02372039 RMS(Int)= 0.00013373 Iteration 2 RMS(Cart)= 0.00023891 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93142 0.00051 -0.00008 0.00187 0.00179 2.93321 R2 2.05355 0.00046 -0.00031 0.00200 0.00169 2.05524 R3 2.05042 -0.00054 0.00035 -0.00231 -0.00197 2.04845 R4 2.85095 -0.00019 -0.00007 -0.00038 -0.00044 2.85050 R5 2.05442 -0.00012 -0.00004 -0.00021 -0.00024 2.05418 R6 2.04789 0.00004 0.00022 -0.00050 -0.00027 2.04762 R7 2.85342 -0.00058 -0.00030 -0.00085 -0.00115 2.85227 R8 2.48758 0.00003 -0.00013 0.00039 0.00026 2.48784 R9 2.03618 -0.00012 -0.00012 0.00001 -0.00011 2.03607 R10 2.02862 -0.00005 -0.00004 -0.00001 -0.00005 2.02857 R11 2.03038 0.00003 0.00003 -0.00002 0.00001 2.03039 R12 2.48704 0.00034 -0.00008 0.00069 0.00061 2.48765 R13 2.03217 -0.00003 0.00026 -0.00077 -0.00051 2.03166 R14 2.02833 0.00010 -0.00001 0.00027 0.00026 2.02859 R15 2.03137 -0.00012 -0.00007 -0.00012 -0.00019 2.03118 A1 1.89377 0.00052 0.00174 -0.00104 0.00070 1.89448 A2 1.90919 0.00015 -0.00166 0.00422 0.00257 1.91176 A3 1.95245 -0.00087 0.00029 -0.00452 -0.00421 1.94824 A4 1.87673 -0.00018 -0.00011 0.00006 -0.00007 1.87666 A5 1.91417 0.00013 0.00052 -0.00087 -0.00034 1.91383 A6 1.91584 0.00029 -0.00080 0.00229 0.00150 1.91735 A7 1.89270 0.00032 -0.00009 0.00227 0.00218 1.89488 A8 1.90208 0.00083 0.00095 0.00171 0.00265 1.90473 A9 1.95920 -0.00140 -0.00035 -0.00520 -0.00555 1.95365 A10 1.88204 -0.00026 -0.00062 0.00186 0.00124 1.88328 A11 1.90045 0.00057 0.00067 0.00101 0.00168 1.90213 A12 1.92553 -0.00001 -0.00057 -0.00133 -0.00190 1.92363 A13 2.18248 -0.00006 -0.00012 0.00005 -0.00006 2.18242 A14 2.01284 -0.00011 -0.00002 -0.00064 -0.00066 2.01218 A15 2.08786 0.00018 0.00013 0.00059 0.00072 2.08859 A16 2.12686 -0.00007 -0.00004 -0.00027 -0.00031 2.12654 A17 2.12589 -0.00001 0.00010 -0.00030 -0.00020 2.12569 A18 2.03044 0.00007 -0.00006 0.00057 0.00051 2.03095 A19 2.17360 0.00011 0.00073 -0.00148 -0.00075 2.17285 A20 2.01829 -0.00033 -0.00054 -0.00033 -0.00087 2.01743 A21 2.09104 0.00023 -0.00017 0.00191 0.00174 2.09278 A22 2.12490 0.00009 0.00015 0.00014 0.00028 2.12518 A23 2.12877 -0.00004 -0.00018 0.00024 0.00006 2.12883 A24 2.02952 -0.00005 0.00003 -0.00037 -0.00035 2.02917 D1 1.17759 -0.00010 -0.00822 -0.00585 -0.01407 1.16352 D2 -3.06120 0.00022 -0.00849 -0.00141 -0.00989 -3.07109 D3 -0.92279 -0.00014 -0.00878 -0.00538 -0.01415 -0.93694 D4 -0.86501 -0.00025 -0.00813 -0.00767 -0.01581 -0.88083 D5 1.17939 0.00007 -0.00839 -0.00324 -0.01164 1.16775 D6 -2.96539 -0.00030 -0.00868 -0.00721 -0.01590 -2.98129 D7 -2.99160 -0.00014 -0.00619 -0.01049 -0.01669 -3.00829 D8 -0.94721 0.00018 -0.00645 -0.00606 -0.01251 -0.95972 D9 1.19120 -0.00019 -0.00674 -0.01003 -0.01677 1.17443 D10 2.10771 -0.00001 -0.00101 0.00784 0.00683 2.11454 D11 -1.00939 -0.00022 -0.00328 0.00306 -0.00022 -1.00960 D12 -2.07333 0.00016 0.00174 0.00301 0.00475 -2.06858 D13 1.09276 -0.00005 -0.00053 -0.00177 -0.00230 1.09046 D14 -0.01506 0.00019 0.00143 0.00392 0.00535 -0.00970 D15 -3.13215 -0.00002 -0.00083 -0.00086 -0.00169 -3.13384 D16 -2.11921 0.00015 -0.00416 0.03954 0.03537 -2.08384 D17 1.02312 0.00011 -0.00417 0.03735 0.03318 1.05630 D18 2.06809 0.00025 -0.00428 0.03930 0.03502 2.10312 D19 -1.07276 0.00021 -0.00428 0.03711 0.03283 -1.03993 D20 0.00587 0.00024 -0.00359 0.03720 0.03361 0.03948 D21 -3.13498 0.00020 -0.00360 0.03501 0.03142 -3.10357 D22 -3.13494 -0.00008 -0.00037 -0.00191 -0.00228 -3.13722 D23 0.00429 -0.00008 0.00013 -0.00312 -0.00299 0.00129 D24 0.00589 -0.00004 -0.00037 0.00036 0.00000 0.00588 D25 -3.13807 -0.00004 0.00013 -0.00085 -0.00071 -3.13878 D26 -3.12583 -0.00023 -0.00124 -0.00568 -0.00692 -3.13276 D27 0.01280 0.00006 -0.00068 0.00082 0.00014 0.01293 D28 -0.00969 -0.00001 0.00112 -0.00075 0.00037 -0.00932 D29 3.12894 0.00027 0.00167 0.00576 0.00743 3.13637 Item Value Threshold Converged? Maximum Force 0.001400 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.095515 0.001800 NO RMS Displacement 0.023758 0.001200 NO Predicted change in Energy=-3.911807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258683 -0.731755 1.057792 2 6 0 0.265045 0.729210 1.081906 3 1 0 -1.344707 -0.709066 1.004078 4 1 0 0.012093 -1.229198 1.982063 5 1 0 -0.048572 1.194033 2.013147 6 1 0 1.348385 0.718483 1.063270 7 6 0 -0.268514 1.538633 -0.074946 8 6 0 0.470785 2.110322 -1.002199 9 1 0 -1.341014 1.633976 -0.114103 10 1 0 0.036148 2.679148 -1.802116 11 1 0 1.542579 2.035110 -0.997736 12 6 0 0.291488 -1.500207 -0.117846 13 6 0 1.003299 -2.603267 -0.020287 14 1 0 0.081960 -1.081273 -1.085550 15 1 0 1.380409 -3.111035 -0.887652 16 1 0 1.236450 -3.047996 0.930067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552190 0.000000 3 H 1.087588 2.160092 0.000000 4 H 1.083995 2.170168 1.751542 0.000000 5 H 2.159979 1.087026 2.513955 2.424189 0.000000 6 H 2.164692 1.083553 3.048630 2.534427 1.754965 7 C 2.537293 1.509357 2.715628 3.459901 2.127735 8 C 3.585121 2.508644 3.907699 4.502068 3.193999 9 H 2.853325 2.197377 2.596188 3.797707 2.527676 10 H 4.460971 3.488873 4.611017 5.440198 4.094994 11 H 3.889124 2.768100 4.458047 4.677317 3.507790 12 C 1.508420 2.531878 2.135826 2.135680 3.451913 13 C 2.501481 3.586816 3.185978 2.622968 4.434047 14 H 2.198208 2.830060 2.557434 3.071973 3.846555 15 H 3.483152 4.457654 4.095651 3.694437 5.384258 16 H 2.759838 3.903071 3.484027 2.431825 4.562801 6 7 8 9 10 6 H 0.000000 7 C 2.140687 0.000000 8 C 2.640750 1.316507 0.000000 9 H 3.075256 1.077441 2.073219 0.000000 10 H 3.711686 2.092059 1.073471 2.416267 0.000000 11 H 2.453358 2.092388 1.074438 3.042503 1.825143 12 C 2.726656 3.090306 3.721579 3.533862 4.513200 13 C 3.511012 4.333108 4.844135 4.843432 5.658110 14 H 3.075774 2.829852 3.216274 3.215765 3.828359 15 H 4.297945 4.999885 5.301236 5.524459 6.014108 16 H 3.770496 4.930733 5.561307 5.445592 6.457997 11 12 13 14 15 11 H 0.000000 12 C 3.852000 0.000000 13 C 4.770825 1.316409 0.000000 14 H 3.442813 1.075109 2.073672 0.000000 15 H 5.149876 2.091200 1.073482 2.417657 0.000000 16 H 5.445007 2.094451 1.074855 3.043609 1.824500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709147 0.958786 -0.257071 2 6 0 0.656592 0.912036 0.479044 3 1 0 -0.545737 1.330379 -1.266062 4 1 0 -1.368039 1.657641 0.245433 5 1 0 1.012514 1.930334 0.613268 6 1 0 0.516018 0.476142 1.461043 7 6 0 1.688448 0.129410 -0.296150 8 6 0 2.296797 -0.954970 0.136541 9 1 0 1.919324 0.515771 -1.275079 10 1 0 3.027310 -1.469953 -0.458003 11 1 0 2.090925 -1.371079 1.105504 12 6 0 -1.355620 -0.402791 -0.316344 13 6 0 -2.539767 -0.688229 0.182910 14 1 0 -0.774807 -1.172297 -0.792134 15 1 0 -2.955120 -1.676279 0.122906 16 1 0 -3.146204 0.053886 0.669546 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0511438 1.9199541 1.6553524 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 217.6109566065 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= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_GAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000217 0.000521 0.001265 Ang= 0.16 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=4722957. 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) = -231.692644983 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.000915689 0.000255106 -0.000842100 2 6 0.000285416 0.000207702 0.000224252 3 1 0.000170078 -0.000142954 0.000118385 4 1 0.000247191 0.000040760 0.000120010 5 1 0.000020322 -0.000197445 -0.000062901 6 1 0.000103121 0.000201662 0.000161069 7 6 -0.000111354 0.000123677 -0.000017587 8 6 -0.000079160 -0.000152021 -0.000026849 9 1 0.000101387 0.000159538 0.000112919 10 1 -0.000011621 -0.000116158 -0.000049402 11 1 0.000018397 0.000064111 0.000065153 12 6 0.000334608 -0.000504173 0.000308186 13 6 -0.000233198 -0.000062792 -0.000144153 14 1 -0.000056468 0.000022501 0.000051696 15 1 0.000092197 0.000025102 0.000012268 16 1 0.000034772 0.000075384 -0.000030948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915689 RMS 0.000239087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000523312 RMS 0.000134103 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.55D-05 DEPred=-3.91D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.46D-02 DXNew= 8.4853D-01 2.8371D-01 Trust test= 1.16D+00 RLast= 9.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00266 0.00360 0.00657 0.01721 0.01798 Eigenvalues --- 0.03182 0.03205 0.03208 0.03327 0.04211 Eigenvalues --- 0.04606 0.05425 0.05579 0.09163 0.09304 Eigenvalues --- 0.12740 0.13063 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16056 0.21790 0.22000 Eigenvalues --- 0.22443 0.25460 0.27433 0.31531 0.32077 Eigenvalues --- 0.35098 0.35272 0.35424 0.36093 0.36403 Eigenvalues --- 0.36464 0.36656 0.36665 0.36819 0.36826 Eigenvalues --- 0.63044 0.63208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.98660215D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20203 -0.17492 -0.02711 Iteration 1 RMS(Cart)= 0.01678402 RMS(Int)= 0.00015718 Iteration 2 RMS(Cart)= 0.00023879 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93321 0.00039 0.00038 0.00199 0.00238 2.93559 R2 2.05524 -0.00018 0.00043 -0.00022 0.00021 2.05545 R3 2.04845 0.00015 -0.00050 0.00006 -0.00043 2.04802 R4 2.85050 0.00014 -0.00007 0.00047 0.00040 2.85090 R5 2.05418 -0.00014 -0.00004 -0.00051 -0.00055 2.05363 R6 2.04762 0.00010 -0.00012 0.00021 0.00009 2.04771 R7 2.85227 0.00001 -0.00015 -0.00004 -0.00019 2.85208 R8 2.48784 -0.00012 0.00009 -0.00014 -0.00005 2.48778 R9 2.03607 -0.00009 0.00001 -0.00027 -0.00026 2.03581 R10 2.02857 -0.00002 0.00000 -0.00006 -0.00006 2.02851 R11 2.03039 0.00001 -0.00001 0.00004 0.00003 2.03043 R12 2.48765 -0.00010 0.00015 -0.00007 0.00008 2.48773 R13 2.03166 -0.00003 -0.00018 -0.00026 -0.00044 2.03122 R14 2.02859 0.00001 0.00006 0.00008 0.00013 2.02872 R15 2.03118 -0.00005 -0.00002 -0.00017 -0.00019 2.03099 A1 1.89448 0.00004 -0.00035 0.00243 0.00207 1.89655 A2 1.91176 -0.00036 0.00099 -0.00358 -0.00259 1.90917 A3 1.94824 0.00052 -0.00093 0.00226 0.00132 1.94955 A4 1.87666 0.00008 0.00002 -0.00016 -0.00014 1.87652 A5 1.91383 -0.00011 -0.00022 0.00175 0.00152 1.91535 A6 1.91735 -0.00019 0.00053 -0.00273 -0.00220 1.91515 A7 1.89488 -0.00006 0.00047 -0.00099 -0.00053 1.89435 A8 1.90473 0.00016 0.00027 0.00191 0.00217 1.90690 A9 1.95365 -0.00015 -0.00102 -0.00131 -0.00233 1.95132 A10 1.88328 -0.00008 0.00043 -0.00075 -0.00033 1.88295 A11 1.90213 0.00010 0.00015 0.00020 0.00035 1.90249 A12 1.92363 0.00004 -0.00022 0.00092 0.00070 1.92433 A13 2.18242 -0.00002 0.00002 -0.00007 -0.00005 2.18237 A14 2.01218 0.00001 -0.00013 -0.00003 -0.00016 2.01202 A15 2.08859 0.00001 0.00011 0.00009 0.00020 2.08879 A16 2.12654 -0.00001 -0.00005 -0.00008 -0.00013 2.12641 A17 2.12569 -0.00001 -0.00007 -0.00018 -0.00024 2.12545 A18 2.03095 0.00002 0.00012 0.00026 0.00038 2.03133 A19 2.17285 0.00023 -0.00036 0.00086 0.00049 2.17334 A20 2.01743 -0.00018 -0.00002 -0.00107 -0.00109 2.01633 A21 2.09278 -0.00005 0.00040 0.00023 0.00062 2.09341 A22 2.12518 0.00005 0.00002 0.00040 0.00041 2.12559 A23 2.12883 -0.00005 0.00006 -0.00030 -0.00024 2.12859 A24 2.02917 0.00000 -0.00008 -0.00009 -0.00017 2.02900 D1 1.16352 -0.00007 -0.00050 0.00660 0.00610 1.16962 D2 -3.07109 -0.00011 0.00042 0.00620 0.00661 -3.06447 D3 -0.93694 -0.00006 -0.00036 0.00782 0.00746 -0.92948 D4 -0.88083 0.00001 -0.00088 0.00741 0.00653 -0.87430 D5 1.16775 -0.00004 0.00004 0.00701 0.00705 1.17479 D6 -2.98129 0.00002 -0.00074 0.00863 0.00789 -2.97339 D7 -3.00829 0.00014 -0.00161 0.01182 0.01021 -2.99808 D8 -0.95972 0.00010 -0.00069 0.01142 0.01073 -0.94899 D9 1.17443 0.00016 -0.00147 0.01304 0.01158 1.18601 D10 2.11454 -0.00018 0.00167 -0.00335 -0.00168 2.11286 D11 -1.00960 -0.00019 0.00089 -0.00435 -0.00346 -1.01306 D12 -2.06858 0.00013 0.00046 0.00234 0.00280 -2.06578 D13 1.09046 0.00012 -0.00031 0.00134 0.00103 1.09149 D14 -0.00970 0.00005 0.00067 0.00156 0.00223 -0.00747 D15 -3.13384 0.00004 -0.00010 0.00056 0.00045 -3.13339 D16 -2.08384 0.00003 0.00833 0.02351 0.03184 -2.05200 D17 1.05630 0.00000 0.00789 0.02051 0.02840 1.08469 D18 2.10312 0.00014 0.00829 0.02544 0.03373 2.13685 D19 -1.03993 0.00010 0.00785 0.02244 0.03029 -1.00964 D20 0.03948 0.00016 0.00781 0.02569 0.03351 0.07299 D21 -3.10357 0.00012 0.00737 0.02269 0.03007 -3.07350 D22 -3.13722 -0.00013 -0.00036 -0.00559 -0.00595 3.14002 D23 0.00129 -0.00010 -0.00064 -0.00480 -0.00544 -0.00415 D24 0.00588 -0.00009 0.00010 -0.00247 -0.00236 0.00352 D25 -3.13878 -0.00006 -0.00018 -0.00168 -0.00186 -3.14064 D26 -3.13276 0.00007 -0.00105 0.00194 0.00089 -3.13187 D27 0.01293 -0.00006 0.00022 -0.00231 -0.00209 0.01084 D28 -0.00932 0.00008 -0.00024 0.00296 0.00272 -0.00660 D29 3.13637 -0.00005 0.00102 -0.00128 -0.00026 3.13611 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.067894 0.001800 NO RMS Displacement 0.016796 0.001200 NO Predicted change in Energy=-1.412012D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262164 -0.730209 1.051273 2 6 0 0.264182 0.730905 1.087386 3 1 0 -1.347909 -0.707661 0.990150 4 1 0 0.002199 -1.230782 1.975441 5 1 0 -0.050024 1.188352 2.021735 6 1 0 1.347589 0.721033 1.069496 7 6 0 -0.270005 1.547761 -0.063808 8 6 0 0.466372 2.096747 -1.006930 9 1 0 -1.340530 1.666370 -0.086041 10 1 0 0.030991 2.667830 -1.804791 11 1 0 1.536329 1.999182 -1.018182 12 6 0 0.298434 -1.496270 -0.121264 13 6 0 1.008100 -2.600473 -0.020497 14 1 0 0.096651 -1.074640 -1.089184 15 1 0 1.393580 -3.105897 -0.885637 16 1 0 1.233353 -3.047129 0.930743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553447 0.000000 3 H 1.087697 2.162814 0.000000 4 H 1.083766 2.169215 1.751356 0.000000 5 H 2.160480 1.086734 2.518638 2.420140 0.000000 6 H 2.167427 1.083600 3.051748 2.537793 1.754556 7 C 2.536260 1.509257 2.712864 3.457302 2.127688 8 C 3.571925 2.508499 3.891612 4.492488 3.203851 9 H 2.863554 2.197072 2.606580 3.800805 2.517265 10 H 4.448563 3.488659 4.594235 5.430484 4.103379 11 H 3.868694 2.767724 4.436126 4.663475 3.523500 12 C 1.508630 2.534229 2.137192 2.134107 3.452689 13 C 2.502029 3.588718 3.186679 2.621385 4.432328 14 H 2.197485 2.832935 2.558330 3.070054 3.849735 15 H 3.483820 4.459754 4.097056 3.692934 5.383063 16 H 2.760293 3.903507 3.484186 2.430277 4.558137 6 7 8 9 10 6 H 0.000000 7 C 2.141137 0.000000 8 C 2.642098 1.316479 0.000000 9 H 3.074884 1.077305 2.073200 0.000000 10 H 3.712813 2.091931 1.073440 2.416215 0.000000 11 H 2.455135 2.092236 1.074455 3.042362 1.825346 12 C 2.726732 3.097185 3.704373 3.562265 4.499502 13 C 3.512227 4.340884 4.830155 4.870965 5.647430 14 H 3.073953 2.839511 3.193925 3.253447 3.810838 15 H 4.297680 5.009935 5.286012 5.557808 6.003117 16 H 3.772445 4.935811 5.549982 5.465875 6.448998 11 12 13 14 15 11 H 0.000000 12 C 3.815106 0.000000 13 C 4.736162 1.316451 0.000000 14 H 3.395011 1.074876 2.073884 0.000000 15 H 5.108794 2.091533 1.073552 2.418565 0.000000 16 H 5.418058 2.094267 1.074755 3.043503 1.824380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702989 0.956845 -0.262948 2 6 0 0.658889 0.914491 0.483171 3 1 0 -0.535037 1.322480 -1.273487 4 1 0 -1.363008 1.659235 0.232603 5 1 0 1.010236 1.933837 0.619106 6 1 0 0.515260 0.478330 1.464661 7 6 0 1.696535 0.135702 -0.287955 8 6 0 2.280686 -0.966760 0.132120 9 1 0 1.951109 0.539572 -1.253702 10 1 0 3.012911 -1.480895 -0.460995 11 1 0 2.051742 -1.399307 1.088645 12 6 0 -1.353240 -0.403470 -0.314722 13 6 0 -2.540830 -0.682060 0.180314 14 1 0 -0.772144 -1.177138 -0.782828 15 1 0 -2.958386 -1.669627 0.126709 16 1 0 -3.146991 0.065028 0.659403 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0279915 1.9263353 1.6577460 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 217.6392365009 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_GAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000632 0.000839 0.001429 Ang= -0.20 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=4722955. 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) = -231.692659164 A.U. after 10 cycles NFock= 10 Conv=0.59D-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 -0.000150067 0.000194733 -0.000339276 2 6 -0.000255104 0.000075979 -0.000098281 3 1 0.000377914 0.000048932 -0.000015667 4 1 0.000135215 -0.000119185 0.000374551 5 1 -0.000005029 -0.000149726 0.000061709 6 1 0.000002215 -0.000120129 0.000074861 7 6 0.000011792 0.000096459 -0.000031207 8 6 -0.000053893 -0.000083056 -0.000028782 9 1 0.000037261 0.000037060 0.000001150 10 1 0.000020253 -0.000001354 -0.000020788 11 1 0.000011921 0.000044512 0.000012431 12 6 -0.000060529 -0.000256672 0.000211871 13 6 -0.000046217 0.000174805 -0.000102001 14 1 0.000014088 0.000027033 -0.000161814 15 1 -0.000034730 0.000042471 0.000024928 16 1 -0.000005089 -0.000011863 0.000036316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377914 RMS 0.000132073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000407426 RMS 0.000097549 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.42D-05 DEPred=-1.41D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 8.4853D-01 2.4561D-01 Trust test= 1.00D+00 RLast= 8.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00252 0.00328 0.00657 0.01717 0.01806 Eigenvalues --- 0.03157 0.03205 0.03210 0.03333 0.04215 Eigenvalues --- 0.04747 0.05449 0.05553 0.09171 0.09536 Eigenvalues --- 0.12742 0.12978 0.15994 0.16000 0.16000 Eigenvalues --- 0.16002 0.16013 0.16145 0.21895 0.22000 Eigenvalues --- 0.22444 0.26015 0.27857 0.31611 0.32105 Eigenvalues --- 0.35162 0.35288 0.35432 0.36381 0.36421 Eigenvalues --- 0.36646 0.36656 0.36794 0.36819 0.38272 Eigenvalues --- 0.63064 0.63480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.25120929D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99107 0.04915 -0.04303 0.00281 Iteration 1 RMS(Cart)= 0.00500296 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93559 -0.00017 0.00005 -0.00033 -0.00028 2.93531 R2 2.05545 -0.00038 0.00006 -0.00095 -0.00090 2.05455 R3 2.04802 0.00041 -0.00006 0.00102 0.00095 2.04897 R4 2.85090 -0.00004 -0.00002 -0.00008 -0.00010 2.85079 R5 2.05363 -0.00001 -0.00001 -0.00008 -0.00009 2.05354 R6 2.04771 0.00000 -0.00001 -0.00001 -0.00002 2.04769 R7 2.85208 0.00009 -0.00005 0.00030 0.00025 2.85233 R8 2.48778 0.00000 0.00001 0.00001 0.00001 2.48780 R9 2.03581 -0.00003 -0.00001 -0.00010 -0.00010 2.03571 R10 2.02851 0.00001 0.00000 0.00002 0.00001 2.02852 R11 2.03043 0.00001 0.00000 0.00002 0.00002 2.03045 R12 2.48773 -0.00022 0.00002 -0.00032 -0.00030 2.48743 R13 2.03122 0.00015 -0.00001 0.00032 0.00031 2.03153 R14 2.02872 -0.00005 0.00001 -0.00012 -0.00011 2.02861 R15 2.03099 0.00004 -0.00001 0.00008 0.00007 2.03107 A1 1.89655 -0.00008 0.00006 -0.00073 -0.00067 1.89588 A2 1.90917 -0.00012 0.00008 -0.00066 -0.00059 1.90859 A3 1.94955 0.00020 -0.00017 0.00098 0.00081 1.95036 A4 1.87652 0.00006 0.00000 0.00030 0.00029 1.87682 A5 1.91535 -0.00007 -0.00001 -0.00039 -0.00040 1.91495 A6 1.91515 0.00001 0.00006 0.00046 0.00052 1.91567 A7 1.89435 -0.00015 0.00009 -0.00112 -0.00103 1.89332 A8 1.90690 -0.00016 0.00011 -0.00130 -0.00118 1.90572 A9 1.95132 0.00019 -0.00021 0.00075 0.00054 1.95186 A10 1.88295 0.00004 0.00003 -0.00016 -0.00013 1.88282 A11 1.90249 0.00006 0.00008 0.00115 0.00124 1.90372 A12 1.92433 0.00001 -0.00010 0.00062 0.00052 1.92486 A13 2.18237 0.00000 -0.00001 0.00001 0.00001 2.18238 A14 2.01202 0.00002 -0.00003 0.00012 0.00009 2.01211 A15 2.08879 -0.00002 0.00003 -0.00014 -0.00010 2.08868 A16 2.12641 0.00003 -0.00001 0.00014 0.00013 2.12654 A17 2.12545 0.00000 0.00000 -0.00003 -0.00003 2.12542 A18 2.03133 -0.00003 0.00002 -0.00012 -0.00010 2.03122 A19 2.17334 0.00003 -0.00001 0.00008 0.00007 2.17341 A20 2.01633 0.00004 -0.00004 0.00023 0.00019 2.01652 A21 2.09341 -0.00007 0.00006 -0.00033 -0.00027 2.09314 A22 2.12559 -0.00003 0.00001 -0.00017 -0.00015 2.12544 A23 2.12859 0.00001 0.00000 0.00003 0.00003 2.12861 A24 2.02900 0.00003 -0.00001 0.00014 0.00013 2.02913 D1 1.16962 0.00005 -0.00086 -0.00310 -0.00396 1.16566 D2 -3.06447 -0.00008 -0.00071 -0.00465 -0.00536 -3.06983 D3 -0.92948 -0.00004 -0.00089 -0.00426 -0.00515 -0.93463 D4 -0.87430 0.00009 -0.00093 -0.00267 -0.00360 -0.87790 D5 1.17479 -0.00004 -0.00078 -0.00422 -0.00500 1.16979 D6 -2.97339 0.00000 -0.00097 -0.00383 -0.00480 -2.97819 D7 -2.99808 0.00003 -0.00095 -0.00345 -0.00439 -3.00247 D8 -0.94899 -0.00010 -0.00079 -0.00500 -0.00579 -0.95478 D9 1.18601 -0.00006 -0.00098 -0.00461 -0.00559 1.18042 D10 2.11286 -0.00001 0.00026 -0.00102 -0.00076 2.11209 D11 -1.01306 0.00001 -0.00007 0.00017 0.00010 -1.01296 D12 -2.06578 -0.00003 0.00022 -0.00156 -0.00135 -2.06713 D13 1.09149 -0.00002 -0.00012 -0.00037 -0.00049 1.09100 D14 -0.00747 0.00000 0.00024 -0.00115 -0.00092 -0.00839 D15 -3.13339 0.00002 -0.00010 0.00004 -0.00006 -3.13344 D16 -2.05200 0.00003 0.00102 0.00690 0.00792 -2.04409 D17 1.08469 0.00002 0.00096 0.00583 0.00679 1.09148 D18 2.13685 0.00006 0.00098 0.00706 0.00805 2.14489 D19 -1.00964 0.00005 0.00092 0.00599 0.00692 -1.00272 D20 0.07299 -0.00003 0.00095 0.00620 0.00715 0.08014 D21 -3.07350 -0.00004 0.00089 0.00513 0.00602 -3.06748 D22 3.14002 -0.00002 -0.00005 -0.00125 -0.00130 3.13872 D23 -0.00415 -0.00005 -0.00007 -0.00213 -0.00220 -0.00635 D24 0.00352 0.00000 0.00001 -0.00014 -0.00013 0.00339 D25 -3.14064 -0.00003 -0.00001 -0.00102 -0.00103 3.14152 D26 -3.13187 0.00001 -0.00032 0.00072 0.00040 -3.13147 D27 0.01084 0.00002 0.00000 0.00063 0.00063 0.01148 D28 -0.00660 -0.00001 0.00002 -0.00051 -0.00049 -0.00709 D29 3.13611 0.00000 0.00035 -0.00061 -0.00026 3.13585 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.017159 0.001800 NO RMS Displacement 0.005001 0.001200 NO Predicted change in Energy=-1.989888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261992 -0.729996 1.052723 2 6 0 0.261657 0.731904 1.089881 3 1 0 -1.347385 -0.708660 0.993398 4 1 0 0.004871 -1.230866 1.976604 5 1 0 -0.055831 1.187862 2.023795 6 1 0 1.345114 0.722612 1.075684 7 6 0 -0.269836 1.548043 -0.063239 8 6 0 0.468214 2.090975 -1.008566 9 1 0 -1.339852 1.670661 -0.085544 10 1 0 0.034769 2.660849 -1.808351 11 1 0 1.537880 1.990102 -1.019371 12 6 0 0.297029 -1.494287 -0.121651 13 6 0 1.009088 -2.596992 -0.023446 14 1 0 0.092627 -1.072191 -1.089002 15 1 0 1.393482 -3.100791 -0.889941 16 1 0 1.237316 -3.044105 0.926914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553299 0.000000 3 H 1.087223 2.161839 0.000000 4 H 1.084271 2.169028 1.751568 0.000000 5 H 2.159551 1.086689 2.515279 2.419950 0.000000 6 H 2.166422 1.083590 3.050387 2.534558 1.754428 7 C 2.536710 1.509389 2.714830 3.458144 2.128671 8 C 3.569312 2.508629 3.891300 4.490051 3.207094 9 H 2.867157 2.197208 2.612536 3.805207 2.516172 10 H 4.446532 3.488848 4.594969 5.428834 4.106489 11 H 3.864200 2.767806 4.433882 4.658392 3.527657 12 C 1.508576 2.534756 2.136502 2.134811 3.452734 13 C 2.501891 3.588829 3.186335 2.622012 4.432873 14 H 2.197689 2.833877 2.557768 3.070963 3.849596 15 H 3.483563 4.459851 4.096537 3.693500 5.383578 16 H 2.760227 3.903423 3.484165 2.430762 4.559048 6 7 8 9 10 6 H 0.000000 7 C 2.141622 0.000000 8 C 2.643003 1.316486 0.000000 9 H 3.075108 1.077250 2.073098 0.000000 10 H 3.713681 2.092018 1.073447 2.416220 0.000000 11 H 2.456205 2.092233 1.074466 3.042271 1.825304 12 C 2.728871 3.095242 3.697300 3.563367 4.492093 13 C 3.512943 4.338035 4.820792 4.871779 5.637382 14 H 3.078296 2.837111 3.186402 3.253024 3.802158 15 H 4.299353 5.006169 5.274906 5.557421 5.990499 16 H 3.771195 4.933532 5.541358 5.467713 6.440054 11 12 13 14 15 11 H 0.000000 12 C 3.806124 0.000000 13 C 4.723655 1.316294 0.000000 14 H 3.386923 1.075041 2.073723 0.000000 15 H 5.094585 2.091252 1.073493 2.418071 0.000000 16 H 5.405701 2.094174 1.074794 3.043464 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702651 0.958418 -0.262457 2 6 0 0.660058 0.917629 0.481920 3 1 0 -0.535875 1.325160 -1.272278 4 1 0 -1.362962 1.659983 0.234975 5 1 0 1.010904 1.937572 0.614267 6 1 0 0.516100 0.485175 1.464990 7 6 0 1.696670 0.135292 -0.287260 8 6 0 2.274392 -0.970562 0.132810 9 1 0 1.955459 0.538913 -1.251929 10 1 0 3.005301 -1.487806 -0.459237 11 1 0 2.041826 -1.402555 1.088725 12 6 0 -1.351358 -0.402513 -0.315838 13 6 0 -2.537612 -0.683558 0.180592 14 1 0 -0.769869 -1.174992 -0.785796 15 1 0 -2.953715 -1.671616 0.125933 16 1 0 -3.144170 0.061934 0.661748 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0033796 1.9316000 1.6600888 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 217.6764781765 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_GAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000133 0.000076 0.000250 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692660942 A.U. after 9 cycles NFock= 9 Conv=0.27D-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 -0.000075484 0.000046628 -0.000156388 2 6 -0.000015725 0.000004125 -0.000067430 3 1 0.000027267 -0.000015059 0.000009857 4 1 0.000038109 -0.000005194 0.000044021 5 1 -0.000013260 -0.000009442 -0.000000152 6 1 0.000029529 0.000005688 -0.000005104 7 6 0.000007340 0.000003561 0.000065938 8 6 0.000002995 0.000001789 0.000051907 9 1 -0.000006249 0.000002327 -0.000010557 10 1 0.000004962 0.000000036 -0.000003835 11 1 0.000000698 -0.000002584 -0.000012736 12 6 -0.000009166 0.000002248 0.000118794 13 6 0.000022489 -0.000008728 -0.000025338 14 1 -0.000004813 -0.000019648 -0.000017615 15 1 -0.000015189 -0.000003435 0.000002181 16 1 0.000006497 -0.000002311 0.000006458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156388 RMS 0.000037301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000124135 RMS 0.000031932 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.78D-06 DEPred=-1.99D-06 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 8.4853D-01 7.0058D-02 Trust test= 8.94D-01 RLast= 2.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00260 0.00363 0.00660 0.01724 0.01819 Eigenvalues --- 0.03153 0.03211 0.03224 0.03355 0.04212 Eigenvalues --- 0.04997 0.05478 0.05535 0.09175 0.09631 Eigenvalues --- 0.12704 0.12886 0.15990 0.15999 0.16000 Eigenvalues --- 0.16008 0.16013 0.16125 0.21882 0.22027 Eigenvalues --- 0.22531 0.24686 0.28022 0.31618 0.32102 Eigenvalues --- 0.35167 0.35203 0.35368 0.36351 0.36392 Eigenvalues --- 0.36596 0.36656 0.36713 0.36818 0.36929 Eigenvalues --- 0.63060 0.63587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.66689094D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96048 0.07692 -0.10476 0.05555 0.01181 Iteration 1 RMS(Cart)= 0.00162475 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93531 0.00001 -0.00003 -0.00006 -0.00009 2.93522 R2 2.05455 -0.00003 -0.00011 -0.00004 -0.00015 2.05440 R3 2.04897 0.00005 0.00012 0.00010 0.00022 2.04919 R4 2.85079 -0.00005 0.00004 -0.00024 -0.00020 2.85060 R5 2.05354 0.00000 -0.00001 0.00002 0.00001 2.05356 R6 2.04769 0.00003 0.00005 0.00003 0.00008 2.04777 R7 2.85233 -0.00007 0.00002 -0.00025 -0.00022 2.85211 R8 2.48780 -0.00002 -0.00004 0.00001 -0.00003 2.48777 R9 2.03571 0.00001 -0.00001 0.00003 0.00001 2.03572 R10 2.02852 0.00000 0.00000 0.00001 0.00000 2.02852 R11 2.03045 0.00000 0.00000 0.00000 0.00001 2.03045 R12 2.48743 0.00002 -0.00004 0.00004 0.00001 2.48744 R13 2.03153 0.00001 0.00004 0.00004 0.00008 2.03161 R14 2.02861 -0.00001 -0.00001 -0.00002 -0.00003 2.02858 R15 2.03107 0.00001 -0.00001 0.00004 0.00003 2.03110 A1 1.89588 -0.00001 0.00027 0.00001 0.00028 1.89616 A2 1.90859 -0.00007 -0.00045 -0.00016 -0.00061 1.90798 A3 1.95036 0.00012 0.00034 0.00015 0.00049 1.95086 A4 1.87682 0.00002 -0.00003 0.00001 -0.00001 1.87680 A5 1.91495 -0.00003 0.00016 -0.00003 0.00013 1.91508 A6 1.91567 -0.00004 -0.00030 0.00001 -0.00030 1.91537 A7 1.89332 -0.00005 -0.00014 -0.00028 -0.00042 1.89290 A8 1.90572 -0.00002 0.00007 -0.00005 0.00001 1.90573 A9 1.95186 0.00012 0.00022 0.00035 0.00057 1.95243 A10 1.88282 0.00002 -0.00017 0.00014 -0.00003 1.88279 A11 1.90372 -0.00004 -0.00007 -0.00007 -0.00014 1.90359 A12 1.92486 -0.00003 0.00006 -0.00009 -0.00003 1.92483 A13 2.18238 -0.00004 -0.00001 -0.00016 -0.00018 2.18220 A14 2.01211 0.00003 0.00003 0.00011 0.00014 2.01225 A15 2.08868 0.00001 -0.00002 0.00005 0.00003 2.08872 A16 2.12654 0.00000 0.00001 0.00001 0.00002 2.12656 A17 2.12542 0.00001 0.00002 0.00005 0.00006 2.12548 A18 2.03122 -0.00001 -0.00002 -0.00006 -0.00008 2.03114 A19 2.17341 0.00002 0.00016 -0.00005 0.00011 2.17352 A20 2.01652 0.00001 -0.00006 0.00015 0.00010 2.01661 A21 2.09314 -0.00003 -0.00010 -0.00009 -0.00020 2.09294 A22 2.12544 0.00000 0.00002 -0.00007 -0.00005 2.12539 A23 2.12861 0.00000 -0.00004 0.00007 0.00003 2.12865 A24 2.02913 0.00000 0.00002 0.00000 0.00002 2.02915 D1 1.16566 -0.00001 0.00031 0.00023 0.00054 1.16620 D2 -3.06983 -0.00003 0.00007 0.00020 0.00027 -3.06956 D3 -0.93463 0.00000 0.00035 0.00029 0.00063 -0.93400 D4 -0.87790 0.00001 0.00044 0.00030 0.00074 -0.87716 D5 1.16979 -0.00001 0.00020 0.00027 0.00047 1.17027 D6 -2.97819 0.00002 0.00048 0.00035 0.00083 -2.97736 D7 -3.00247 0.00003 0.00091 0.00029 0.00121 -3.00126 D8 -0.95478 0.00001 0.00067 0.00027 0.00094 -0.95384 D9 1.18042 0.00004 0.00095 0.00035 0.00130 1.18172 D10 2.11209 -0.00003 -0.00062 -0.00064 -0.00126 2.11083 D11 -1.01296 -0.00004 -0.00053 -0.00137 -0.00190 -1.01486 D12 -2.06713 0.00002 0.00005 -0.00056 -0.00050 -2.06763 D13 1.09100 0.00001 0.00015 -0.00128 -0.00114 1.08986 D14 -0.00839 0.00000 -0.00006 -0.00055 -0.00062 -0.00901 D15 -3.13344 -0.00001 0.00003 -0.00128 -0.00125 -3.13470 D16 -2.04409 -0.00002 -0.00202 0.00040 -0.00162 -2.04570 D17 1.09148 -0.00002 -0.00196 0.00067 -0.00129 1.09019 D18 2.14489 -0.00001 -0.00195 0.00058 -0.00136 2.14353 D19 -1.00272 0.00000 -0.00188 0.00085 -0.00103 -1.00375 D20 0.08014 0.00001 -0.00174 0.00051 -0.00123 0.07891 D21 -3.06748 0.00001 -0.00168 0.00078 -0.00090 -3.06838 D22 3.13872 0.00000 -0.00006 0.00031 0.00024 3.13896 D23 -0.00635 0.00001 0.00010 0.00032 0.00042 -0.00593 D24 0.00339 0.00000 -0.00013 0.00003 -0.00010 0.00329 D25 3.14152 0.00000 0.00004 0.00004 0.00007 3.14159 D26 -3.13147 -0.00002 0.00033 -0.00122 -0.00089 -3.13236 D27 0.01148 -0.00001 -0.00020 -0.00005 -0.00024 0.01123 D28 -0.00709 -0.00001 0.00023 -0.00046 -0.00023 -0.00732 D29 3.13585 0.00000 -0.00029 0.00071 0.00042 3.13627 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005462 0.001800 NO RMS Displacement 0.001625 0.001200 NO Predicted change in Energy=-2.544593D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262145 -0.730140 1.051926 2 6 0 0.261843 0.731596 1.088797 3 1 0 -1.347472 -0.708859 0.992814 4 1 0 0.004928 -1.230399 1.976214 5 1 0 -0.055093 1.187185 2.023088 6 1 0 1.345334 0.722069 1.074107 7 6 0 -0.269904 1.548582 -0.063451 8 6 0 0.468173 2.092985 -1.007889 9 1 0 -1.339967 1.670832 -0.085826 10 1 0 0.034730 2.663663 -1.807105 11 1 0 1.537877 1.992483 -1.018660 12 6 0 0.296768 -1.495534 -0.121647 13 6 0 1.009375 -2.597805 -0.022514 14 1 0 0.091356 -1.075082 -1.089548 15 1 0 1.392936 -3.102788 -0.888673 16 1 0 1.238408 -3.043670 0.928256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553253 0.000000 3 H 1.087144 2.161948 0.000000 4 H 1.084387 2.168627 1.751589 0.000000 5 H 2.159203 1.086696 2.515291 2.418784 0.000000 6 H 2.166423 1.083632 3.050470 2.534289 1.754449 7 C 2.537065 1.509270 2.715306 3.458107 2.128473 8 C 3.570187 2.508394 3.892262 4.490473 3.206415 9 H 2.867202 2.197203 2.612748 3.804983 2.516413 10 H 4.447481 3.488654 4.596078 5.429375 4.105902 11 H 3.865240 2.767575 4.434919 4.658988 3.526795 12 C 1.508472 2.535055 2.136447 2.134594 3.452633 13 C 2.501871 3.588695 3.186493 2.621760 4.432124 14 H 2.197694 2.835196 2.557455 3.070910 3.850687 15 H 3.483486 4.460074 4.096428 3.693235 5.383215 16 H 2.760321 3.902831 3.484578 2.430563 4.557623 6 7 8 9 10 6 H 0.000000 7 C 2.141531 0.000000 8 C 2.642637 1.316471 0.000000 9 H 3.075132 1.077256 2.073109 0.000000 10 H 3.713334 2.092017 1.073449 2.416258 0.000000 11 H 2.455748 2.092258 1.074469 3.042305 1.825261 12 C 2.728934 3.096957 3.700307 3.564556 4.495370 13 C 3.512408 4.339441 4.823626 4.872851 5.640722 14 H 3.079548 2.840245 3.191442 3.255178 3.807402 15 H 4.299337 5.008120 5.278774 5.558846 5.995014 16 H 3.770079 4.934294 5.543207 5.468355 6.442413 11 12 13 14 15 11 H 0.000000 12 C 3.809362 0.000000 13 C 4.726771 1.316297 0.000000 14 H 3.392256 1.075084 2.073645 0.000000 15 H 5.098989 2.091214 1.073479 2.417861 0.000000 16 H 5.407680 2.094208 1.074810 3.043452 1.824447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702769 0.957813 -0.262497 2 6 0 0.659838 0.916464 0.481942 3 1 0 -0.536189 1.325096 -1.272069 4 1 0 -1.362589 1.659491 0.235681 5 1 0 1.010120 1.936488 0.615208 6 1 0 0.515823 0.483159 1.464676 7 6 0 1.697193 0.135461 -0.287359 8 6 0 2.276349 -0.969560 0.132879 9 1 0 1.955534 0.539372 -1.252033 10 1 0 3.007964 -1.485939 -0.459055 11 1 0 2.044244 -1.401867 1.088767 12 6 0 -1.352550 -0.402472 -0.316313 13 6 0 -2.538524 -0.683118 0.181021 14 1 0 -0.772435 -1.174991 -0.787998 15 1 0 -2.955653 -1.670662 0.125196 16 1 0 -3.144047 0.062326 0.663589 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0106937 1.9295918 1.6591556 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 217.6583576151 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_GAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 -0.000027 -0.000048 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661194 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000049501 -0.000010232 0.000009485 2 6 -0.000002069 0.000001788 -0.000007441 3 1 -0.000016439 0.000000510 -0.000004368 4 1 -0.000009379 0.000006559 -0.000013809 5 1 -0.000000146 0.000009857 0.000003695 6 1 -0.000002241 0.000000292 -0.000000455 7 6 0.000002783 -0.000010538 0.000021247 8 6 0.000000668 0.000002522 -0.000000318 9 1 -0.000000181 -0.000000166 -0.000007937 10 1 0.000001722 0.000001865 -0.000001502 11 1 -0.000002101 -0.000002725 -0.000001991 12 6 -0.000042306 0.000011452 0.000008276 13 6 -0.000017210 -0.000026391 -0.000002955 14 1 0.000009809 -0.000002269 0.000000793 15 1 0.000017963 0.000008117 -0.000000957 16 1 0.000009627 0.000009358 -0.000001763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049501 RMS 0.000012719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000022137 RMS 0.000006415 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 1 2 3 4 5 6 DE= -2.51D-07 DEPred=-2.54D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 5.24D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00273 0.00362 0.00602 0.01723 0.01896 Eigenvalues --- 0.03185 0.03210 0.03217 0.03663 0.04212 Eigenvalues --- 0.05181 0.05478 0.05567 0.09179 0.09675 Eigenvalues --- 0.12549 0.12947 0.15867 0.15999 0.16001 Eigenvalues --- 0.16006 0.16032 0.16046 0.21499 0.21940 Eigenvalues --- 0.22552 0.23534 0.28017 0.31609 0.31965 Eigenvalues --- 0.35149 0.35277 0.35470 0.36388 0.36437 Eigenvalues --- 0.36654 0.36660 0.36788 0.36821 0.37809 Eigenvalues --- 0.63108 0.63770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.01268518D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83885 0.17036 -0.00556 -0.01911 0.01546 Iteration 1 RMS(Cart)= 0.00046966 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93522 0.00000 -0.00001 0.00001 0.00000 2.93522 R2 2.05440 0.00002 -0.00001 0.00004 0.00003 2.05443 R3 2.04919 -0.00002 0.00000 -0.00002 -0.00002 2.04917 R4 2.85060 -0.00001 0.00004 -0.00009 -0.00005 2.85055 R5 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R6 2.04777 0.00000 -0.00001 0.00001 0.00000 2.04777 R7 2.85211 -0.00001 0.00006 -0.00011 -0.00006 2.85205 R8 2.48777 0.00000 0.00000 0.00000 0.00000 2.48777 R9 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R10 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.48744 0.00001 -0.00001 0.00003 0.00002 2.48746 R13 2.03161 0.00000 0.00000 0.00000 0.00000 2.03161 R14 2.02858 0.00000 0.00000 0.00001 0.00001 2.02859 R15 2.03110 0.00000 0.00000 0.00000 0.00000 2.03109 A1 1.89616 0.00000 -0.00005 0.00007 0.00002 1.89618 A2 1.90798 0.00000 0.00004 -0.00007 -0.00003 1.90795 A3 1.95086 0.00000 0.00000 0.00005 0.00005 1.95090 A4 1.87680 0.00000 0.00001 -0.00002 -0.00001 1.87679 A5 1.91508 0.00000 -0.00001 -0.00003 -0.00004 1.91504 A6 1.91537 0.00000 0.00002 0.00000 0.00002 1.91539 A7 1.89290 0.00001 0.00002 0.00001 0.00004 1.89293 A8 1.90573 0.00000 -0.00005 0.00003 -0.00001 1.90572 A9 1.95243 0.00000 -0.00001 0.00005 0.00004 1.95247 A10 1.88279 0.00000 -0.00002 0.00001 -0.00001 1.88278 A11 1.90359 0.00000 0.00001 -0.00003 -0.00002 1.90357 A12 1.92483 0.00000 0.00004 -0.00008 -0.00004 1.92480 A13 2.18220 0.00000 0.00003 -0.00006 -0.00003 2.18217 A14 2.01225 0.00001 -0.00001 0.00007 0.00006 2.01231 A15 2.08872 0.00000 -0.00002 -0.00001 -0.00002 2.08869 A16 2.12656 0.00000 0.00000 0.00002 0.00002 2.12658 A17 2.12548 0.00000 -0.00001 0.00001 0.00000 2.12548 A18 2.03114 0.00000 0.00001 -0.00002 -0.00002 2.03113 A19 2.17352 0.00000 0.00000 0.00002 0.00002 2.17354 A20 2.01661 0.00000 0.00000 0.00004 0.00003 2.01665 A21 2.09294 -0.00001 0.00000 -0.00007 -0.00006 2.09288 A22 2.12539 0.00000 0.00000 0.00001 0.00001 2.12540 A23 2.12865 0.00000 -0.00001 0.00000 -0.00001 2.12864 A24 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 D1 1.16620 0.00000 0.00012 -0.00048 -0.00036 1.16584 D2 -3.06956 0.00000 0.00008 -0.00044 -0.00035 -3.06991 D3 -0.93400 0.00000 0.00010 -0.00048 -0.00038 -0.93438 D4 -0.87716 0.00000 0.00012 -0.00046 -0.00034 -0.87750 D5 1.17027 0.00000 0.00008 -0.00042 -0.00033 1.16993 D6 -2.97736 0.00000 0.00010 -0.00046 -0.00036 -2.97772 D7 -3.00126 -0.00001 0.00006 -0.00043 -0.00037 -3.00164 D8 -0.95384 0.00000 0.00003 -0.00040 -0.00037 -0.95420 D9 1.18172 -0.00001 0.00004 -0.00044 -0.00040 1.18133 D10 2.11083 -0.00001 0.00008 -0.00077 -0.00069 2.11015 D11 -1.01486 0.00000 0.00030 -0.00054 -0.00024 -1.01510 D12 -2.06763 -0.00001 0.00001 -0.00067 -0.00066 -2.06830 D13 1.08986 0.00000 0.00022 -0.00044 -0.00022 1.08965 D14 -0.00901 -0.00001 0.00002 -0.00071 -0.00069 -0.00970 D15 -3.13470 0.00000 0.00023 -0.00048 -0.00025 -3.13494 D16 -2.04570 0.00000 -0.00010 0.00000 -0.00010 -2.04580 D17 1.09019 0.00000 -0.00014 0.00000 -0.00014 1.09005 D18 2.14353 0.00000 -0.00012 -0.00003 -0.00015 2.14338 D19 -1.00375 0.00000 -0.00017 -0.00003 -0.00020 -1.00395 D20 0.07891 0.00000 -0.00013 0.00002 -0.00011 0.07879 D21 -3.06838 0.00000 -0.00018 0.00002 -0.00016 -3.06853 D22 3.13896 0.00000 -0.00004 0.00004 0.00001 3.13897 D23 -0.00593 0.00000 -0.00006 0.00015 0.00008 -0.00584 D24 0.00329 0.00000 0.00001 0.00004 0.00005 0.00334 D25 3.14159 0.00000 -0.00002 0.00015 0.00013 -3.14146 D26 -3.13236 0.00002 0.00026 0.00036 0.00061 -3.13174 D27 0.01123 -0.00001 0.00004 -0.00009 -0.00006 0.01118 D28 -0.00732 0.00001 0.00004 0.00012 0.00015 -0.00717 D29 3.13627 -0.00002 -0.00019 -0.00033 -0.00052 3.13575 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001885 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-2.691011D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262319 -0.730180 1.052072 2 6 0 0.261739 0.731533 1.088834 3 1 0 -1.347676 -0.708870 0.993240 4 1 0 0.004965 -1.230431 1.976289 5 1 0 -0.055233 1.187271 2.023051 6 1 0 1.345232 0.721936 1.074225 7 6 0 -0.269811 1.548448 -0.063516 8 6 0 0.468455 2.092795 -1.007839 9 1 0 -1.339870 1.670692 -0.086147 10 1 0 0.035193 2.663450 -1.807172 11 1 0 1.538152 1.992212 -1.018441 12 6 0 0.296197 -1.495613 -0.121633 13 6 0 1.009388 -2.597534 -0.022685 14 1 0 0.090358 -1.075311 -1.089507 15 1 0 1.393101 -3.102255 -0.888934 16 1 0 1.239280 -3.043020 0.928053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553253 0.000000 3 H 1.087159 2.161971 0.000000 4 H 1.084375 2.168597 1.751584 0.000000 5 H 2.159237 1.086706 2.515207 2.418903 0.000000 6 H 2.166415 1.083633 3.050494 2.534122 1.754454 7 C 2.537073 1.509240 2.715513 3.458103 2.128440 8 C 3.570218 2.508347 3.892554 4.490399 3.206325 9 H 2.867201 2.197215 2.612939 3.805094 2.516486 10 H 4.447528 3.488621 4.596430 5.429346 4.105836 11 H 3.865247 2.767516 4.435167 4.658809 3.526681 12 C 1.508447 2.535074 2.136405 2.134576 3.452686 13 C 2.501871 3.588474 3.186677 2.621781 4.432066 14 H 2.197693 2.835353 2.557353 3.070905 3.850778 15 H 3.483483 4.459762 4.096672 3.693257 5.383062 16 H 2.760328 3.902396 3.484946 2.430599 4.557428 6 7 8 9 10 6 H 0.000000 7 C 2.141481 0.000000 8 C 2.642533 1.316472 0.000000 9 H 3.075122 1.077257 2.073097 0.000000 10 H 3.713236 2.092031 1.073450 2.416256 0.000000 11 H 2.455620 2.092256 1.074467 3.042295 1.825251 12 C 2.729116 3.096781 3.700231 3.564192 4.495216 13 C 3.512106 4.339031 4.823103 4.872453 5.640160 14 H 3.080023 2.840157 3.191634 3.254661 3.807416 15 H 4.298921 5.007557 5.278035 5.558293 5.994199 16 H 3.769282 4.933776 5.542422 5.468062 6.441667 11 12 13 14 15 11 H 0.000000 12 C 3.809414 0.000000 13 C 4.726192 1.316306 0.000000 14 H 3.392765 1.075083 2.073617 0.000000 15 H 5.098176 2.091230 1.073482 2.417823 0.000000 16 H 5.406637 2.094209 1.074807 3.043427 1.824447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702827 0.958001 -0.262425 2 6 0 0.659809 0.916483 0.481950 3 1 0 -0.536325 1.325659 -1.271890 4 1 0 -1.362642 1.659470 0.236029 5 1 0 1.010237 1.936462 0.615260 6 1 0 0.515783 0.483146 1.464670 7 6 0 1.697059 0.135404 -0.287358 8 6 0 2.276170 -0.969618 0.132943 9 1 0 1.955363 0.539178 -1.252101 10 1 0 3.007732 -1.486100 -0.458968 11 1 0 2.044027 -1.401871 1.088844 12 6 0 -1.352548 -0.402264 -0.316752 13 6 0 -2.538189 -0.683352 0.181150 14 1 0 -0.772541 -1.174547 -0.788953 15 1 0 -2.955047 -1.671019 0.125404 16 1 0 -3.143433 0.061701 0.664664 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0091236 1.9298736 1.6593491 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 217.6610097060 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_GAUCHE3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000008 -0.000007 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661216 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 0.000009911 -0.000013345 0.000014403 2 6 0.000004766 -0.000002024 -0.000000934 3 1 -0.000008307 0.000006258 0.000001151 4 1 -0.000007296 0.000001423 -0.000007288 5 1 0.000000751 -0.000000298 0.000001201 6 1 -0.000002373 -0.000001386 0.000000706 7 6 -0.000002376 -0.000002849 -0.000000051 8 6 -0.000000991 0.000000108 -0.000005873 9 1 0.000000554 0.000001775 -0.000001423 10 1 0.000000296 0.000000930 0.000000422 11 1 -0.000000042 0.000000675 0.000001133 12 6 0.000005706 0.000013425 -0.000005648 13 6 0.000014690 0.000007824 0.000002361 14 1 -0.000005407 -0.000006480 0.000001464 15 1 -0.000003707 -0.000002962 -0.000000709 16 1 -0.000006173 -0.000003076 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014690 RMS 0.000005532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015838 RMS 0.000003571 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 1 2 3 4 5 6 7 DE= -2.20D-08 DEPred=-2.69D-08 R= 8.16D-01 Trust test= 8.16D-01 RLast= 1.90D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00276 0.00354 0.00481 0.01723 0.01967 Eigenvalues --- 0.03181 0.03210 0.03235 0.04202 0.04801 Eigenvalues --- 0.05233 0.05474 0.05555 0.09190 0.09701 Eigenvalues --- 0.12884 0.13038 0.15649 0.15998 0.16000 Eigenvalues --- 0.16003 0.16011 0.16045 0.21700 0.22067 Eigenvalues --- 0.22751 0.25207 0.28316 0.31557 0.32347 Eigenvalues --- 0.35156 0.35272 0.35445 0.36388 0.36432 Eigenvalues --- 0.36640 0.36657 0.36771 0.36819 0.37356 Eigenvalues --- 0.63089 0.63693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.88975 0.10021 0.00995 -0.00189 0.00198 Iteration 1 RMS(Cart)= 0.00018117 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93522 0.00000 0.00000 0.00000 -0.00001 2.93522 R2 2.05443 0.00001 0.00000 0.00002 0.00002 2.05445 R3 2.04917 -0.00001 0.00000 -0.00002 -0.00002 2.04915 R4 2.85055 0.00000 0.00001 -0.00001 -0.00001 2.85055 R5 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R6 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R7 2.85205 0.00001 0.00001 0.00000 0.00001 2.85206 R8 2.48777 0.00000 0.00000 0.00000 0.00000 2.48778 R9 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R10 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.48746 0.00000 0.00000 0.00001 0.00000 2.48746 R13 2.03161 0.00000 0.00000 -0.00001 -0.00001 2.03161 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 1.89618 0.00000 -0.00001 -0.00002 -0.00003 1.89615 A2 1.90795 0.00001 0.00001 0.00001 0.00002 1.90797 A3 1.95090 -0.00002 -0.00001 -0.00003 -0.00004 1.95086 A4 1.87679 0.00000 0.00000 -0.00001 -0.00001 1.87679 A5 1.91504 0.00001 0.00000 0.00003 0.00003 1.91507 A6 1.91539 0.00000 0.00001 0.00002 0.00002 1.91541 A7 1.89293 0.00000 0.00000 0.00000 0.00000 1.89294 A8 1.90572 0.00000 0.00000 -0.00001 -0.00002 1.90570 A9 1.95247 0.00000 -0.00001 0.00000 0.00000 1.95247 A10 1.88278 0.00000 0.00000 -0.00001 0.00000 1.88278 A11 1.90357 0.00000 0.00000 0.00001 0.00001 1.90358 A12 1.92480 0.00000 0.00000 0.00001 0.00001 1.92481 A13 2.18217 0.00000 0.00001 0.00000 0.00000 2.18217 A14 2.01231 0.00000 -0.00001 0.00003 0.00002 2.01233 A15 2.08869 0.00000 0.00000 -0.00002 -0.00002 2.08867 A16 2.12658 0.00000 0.00000 0.00001 0.00001 2.12659 A17 2.12548 0.00000 0.00000 -0.00001 -0.00001 2.12547 A18 2.03113 0.00000 0.00000 0.00000 0.00000 2.03112 A19 2.17354 0.00000 0.00000 0.00000 0.00000 2.17354 A20 2.01665 0.00000 0.00000 0.00002 0.00002 2.01667 A21 2.09288 0.00000 0.00001 -0.00002 -0.00002 2.09286 A22 2.12540 0.00000 0.00000 0.00001 0.00000 2.12540 A23 2.12864 0.00000 0.00000 -0.00001 -0.00001 2.12863 A24 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 D1 1.16584 0.00000 0.00002 0.00000 0.00002 1.16586 D2 -3.06991 0.00000 0.00002 -0.00002 0.00001 -3.06990 D3 -0.93438 0.00000 0.00002 -0.00001 0.00001 -0.93437 D4 -0.87750 0.00000 0.00002 0.00001 0.00003 -0.87747 D5 1.16993 0.00000 0.00002 0.00000 0.00002 1.16995 D6 -2.97772 0.00000 0.00002 0.00000 0.00002 -2.97770 D7 -3.00164 0.00000 0.00001 0.00001 0.00001 -3.00162 D8 -0.95420 0.00000 0.00001 -0.00001 0.00000 -0.95420 D9 1.18133 0.00000 0.00001 -0.00001 0.00000 1.18133 D10 2.11015 0.00000 0.00009 -0.00043 -0.00034 2.10981 D11 -1.01510 0.00000 0.00005 -0.00042 -0.00037 -1.01547 D12 -2.06830 0.00000 0.00007 -0.00045 -0.00038 -2.06867 D13 1.08965 -0.00001 0.00003 -0.00044 -0.00041 1.08924 D14 -0.00970 0.00000 0.00008 -0.00043 -0.00035 -0.01005 D15 -3.13494 0.00000 0.00004 -0.00042 -0.00039 -3.13533 D16 -2.04580 0.00000 -0.00004 0.00010 0.00007 -2.04574 D17 1.09005 0.00000 -0.00003 0.00009 0.00006 1.09011 D18 2.14338 0.00000 -0.00004 0.00009 0.00006 2.14343 D19 -1.00395 0.00000 -0.00003 0.00008 0.00005 -1.00390 D20 0.07879 0.00000 -0.00004 0.00009 0.00005 0.07884 D21 -3.06853 0.00000 -0.00003 0.00008 0.00004 -3.06849 D22 3.13897 0.00000 0.00001 0.00001 0.00002 3.13898 D23 -0.00584 0.00000 0.00000 -0.00002 -0.00002 -0.00586 D24 0.00334 0.00000 0.00000 0.00002 0.00002 0.00336 D25 -3.14146 0.00000 -0.00001 -0.00001 -0.00002 -3.14148 D26 -3.13174 -0.00001 -0.00006 0.00001 -0.00005 -3.13179 D27 0.01118 0.00000 0.00001 0.00007 0.00008 0.01126 D28 -0.00717 0.00000 -0.00002 0.00000 -0.00002 -0.00718 D29 3.13575 0.00001 0.00005 0.00006 0.00012 3.13587 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-4.324800D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0844 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5084 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0773 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0745 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6429 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3175 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.7785 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.5323 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7238 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.7436 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.4571 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.1897 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.8684 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.8754 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.0663 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.2826 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.0291 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.2967 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6733 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.844 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.7808 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3749 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.5349 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5453 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9132 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7763 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.962 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2617 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 66.7978 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -175.893 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -53.5361 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -50.2771 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 67.0322 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -170.6109 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -171.9811 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -54.6719 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 67.6851 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 120.9024 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -58.1609 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -118.5046 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 62.4321 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -0.5558 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -179.619 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -117.2159 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 62.4554 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 122.8065 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -57.5222 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 4.5146 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) -175.8141 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) 179.8495 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) -0.3347 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1915 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9926 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.4355 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.6405 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4106 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6654 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262319 -0.730180 1.052072 2 6 0 0.261739 0.731533 1.088834 3 1 0 -1.347676 -0.708870 0.993240 4 1 0 0.004965 -1.230431 1.976289 5 1 0 -0.055233 1.187271 2.023051 6 1 0 1.345232 0.721936 1.074225 7 6 0 -0.269811 1.548448 -0.063516 8 6 0 0.468455 2.092795 -1.007839 9 1 0 -1.339870 1.670692 -0.086147 10 1 0 0.035193 2.663450 -1.807172 11 1 0 1.538152 1.992212 -1.018441 12 6 0 0.296197 -1.495613 -0.121633 13 6 0 1.009388 -2.597534 -0.022685 14 1 0 0.090358 -1.075311 -1.089507 15 1 0 1.393101 -3.102255 -0.888934 16 1 0 1.239280 -3.043020 0.928053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553253 0.000000 3 H 1.087159 2.161971 0.000000 4 H 1.084375 2.168597 1.751584 0.000000 5 H 2.159237 1.086706 2.515207 2.418903 0.000000 6 H 2.166415 1.083633 3.050494 2.534122 1.754454 7 C 2.537073 1.509240 2.715513 3.458103 2.128440 8 C 3.570218 2.508347 3.892554 4.490399 3.206325 9 H 2.867201 2.197215 2.612939 3.805094 2.516486 10 H 4.447528 3.488621 4.596430 5.429346 4.105836 11 H 3.865247 2.767516 4.435167 4.658809 3.526681 12 C 1.508447 2.535074 2.136405 2.134576 3.452686 13 C 2.501871 3.588474 3.186677 2.621781 4.432066 14 H 2.197693 2.835353 2.557353 3.070905 3.850778 15 H 3.483483 4.459762 4.096672 3.693257 5.383062 16 H 2.760328 3.902396 3.484946 2.430599 4.557428 6 7 8 9 10 6 H 0.000000 7 C 2.141481 0.000000 8 C 2.642533 1.316472 0.000000 9 H 3.075122 1.077257 2.073097 0.000000 10 H 3.713236 2.092031 1.073450 2.416256 0.000000 11 H 2.455620 2.092256 1.074467 3.042295 1.825251 12 C 2.729116 3.096781 3.700231 3.564192 4.495216 13 C 3.512106 4.339031 4.823103 4.872453 5.640160 14 H 3.080023 2.840157 3.191634 3.254661 3.807416 15 H 4.298921 5.007557 5.278035 5.558293 5.994199 16 H 3.769282 4.933776 5.542422 5.468062 6.441667 11 12 13 14 15 11 H 0.000000 12 C 3.809414 0.000000 13 C 4.726192 1.316306 0.000000 14 H 3.392765 1.075083 2.073617 0.000000 15 H 5.098176 2.091230 1.073482 2.417823 0.000000 16 H 5.406637 2.094209 1.074807 3.043427 1.824447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702827 0.958001 -0.262425 2 6 0 0.659809 0.916483 0.481950 3 1 0 -0.536325 1.325659 -1.271890 4 1 0 -1.362642 1.659470 0.236029 5 1 0 1.010237 1.936462 0.615260 6 1 0 0.515783 0.483146 1.464670 7 6 0 1.697059 0.135404 -0.287358 8 6 0 2.276170 -0.969618 0.132943 9 1 0 1.955363 0.539178 -1.252101 10 1 0 3.007732 -1.486100 -0.458968 11 1 0 2.044027 -1.401871 1.088844 12 6 0 -1.352548 -0.402264 -0.316752 13 6 0 -2.538189 -0.683352 0.181150 14 1 0 -0.772541 -1.174547 -0.788953 15 1 0 -2.955047 -1.671019 0.125404 16 1 0 -3.143433 0.061701 0.664664 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0091236 1.9298736 1.6593491 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65285 -0.63719 -0.60049 Alpha occ. eigenvalues -- -0.59747 -0.54804 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18421 0.19630 0.29151 0.30098 0.30628 Alpha virt. eigenvalues -- 0.30956 0.33290 0.35806 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59831 0.60600 0.86677 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95012 0.96972 1.01303 1.02698 1.04078 Alpha virt. eigenvalues -- 1.08674 1.10368 1.11575 1.11997 1.14072 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29577 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40007 1.40321 1.43621 Alpha virt. eigenvalues -- 1.44691 1.53733 1.59663 1.63881 1.66030 Alpha virt. eigenvalues -- 1.73920 1.77062 2.01326 2.08152 2.32995 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462609 0.248867 0.383742 0.393964 -0.044838 -0.041340 2 C 0.248867 5.455929 -0.048715 -0.037511 0.386856 0.388732 3 H 0.383742 -0.048715 0.514257 -0.023283 -0.000458 0.003157 4 H 0.393964 -0.037511 -0.023283 0.491681 -0.002192 -0.000745 5 H -0.044838 0.386856 -0.000458 -0.002192 0.503819 -0.021921 6 H -0.041340 0.388732 0.003157 -0.000745 -0.021921 0.489422 7 C -0.091471 0.270157 -0.001454 0.003525 -0.048696 -0.048857 8 C 0.000615 -0.078903 0.000180 -0.000048 0.001059 0.001850 9 H 0.000038 -0.040632 0.001979 -0.000037 -0.000654 0.002209 10 H -0.000071 0.002579 0.000000 0.000001 -0.000063 0.000054 11 H 0.000001 -0.001786 0.000006 0.000000 0.000055 0.002248 12 C 0.265644 -0.090434 -0.048382 -0.050613 0.004084 -0.000313 13 C -0.080351 0.000543 0.000660 0.001974 -0.000026 0.000860 14 H -0.039535 -0.001732 -0.000045 0.002173 0.000021 0.000339 15 H 0.002671 -0.000070 -0.000066 0.000058 0.000001 -0.000011 16 H -0.001840 0.000012 0.000083 0.002396 -0.000001 0.000046 7 8 9 10 11 12 1 C -0.091471 0.000615 0.000038 -0.000071 0.000001 0.265644 2 C 0.270157 -0.078903 -0.040632 0.002579 -0.001786 -0.090434 3 H -0.001454 0.000180 0.001979 0.000000 0.000006 -0.048382 4 H 0.003525 -0.000048 -0.000037 0.000001 0.000000 -0.050613 5 H -0.048696 0.001059 -0.000654 -0.000063 0.000055 0.004084 6 H -0.048857 0.001850 0.002209 0.000054 0.002248 -0.000313 7 C 5.288896 0.541976 0.397756 -0.051578 -0.054380 -0.000169 8 C 0.541976 5.195653 -0.041054 0.395994 0.399409 0.000108 9 H 0.397756 -0.041054 0.460397 -0.002096 0.002299 0.000154 10 H -0.051578 0.395994 -0.002096 0.466341 -0.021369 0.000002 11 H -0.054380 0.399409 0.002299 -0.021369 0.464955 0.000066 12 C -0.000169 0.000108 0.000154 0.000002 0.000066 5.290711 13 C 0.000198 0.000054 0.000000 0.000000 0.000004 0.544580 14 H 0.004263 0.001676 0.000078 0.000035 0.000050 0.394979 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051775 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054819 13 14 15 16 1 C -0.080351 -0.039535 0.002671 -0.001840 2 C 0.000543 -0.001732 -0.000070 0.000012 3 H 0.000660 -0.000045 -0.000066 0.000083 4 H 0.001974 0.002173 0.000058 0.002396 5 H -0.000026 0.000021 0.000001 -0.000001 6 H 0.000860 0.000339 -0.000011 0.000046 7 C 0.000198 0.004263 0.000001 -0.000001 8 C 0.000054 0.001676 0.000000 0.000000 9 H 0.000000 0.000078 0.000000 0.000000 10 H 0.000000 0.000035 0.000000 0.000000 11 H 0.000004 0.000050 0.000000 0.000000 12 C 0.544580 0.394979 -0.051775 -0.054819 13 C 5.195722 -0.038966 0.396779 0.399797 14 H -0.038966 0.441875 -0.001941 0.002189 15 H 0.396779 -0.001941 0.467845 -0.021972 16 H 0.399797 0.002189 -0.021972 0.472545 Mulliken charges: 1 1 C -0.458705 2 C -0.453894 3 H 0.218338 4 H 0.218660 5 H 0.222954 6 H 0.224270 7 C -0.210167 8 C -0.418570 9 H 0.219563 10 H 0.210170 11 H 0.208444 12 C -0.203824 13 C -0.421826 14 H 0.234542 15 H 0.208480 16 H 0.201565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021707 2 C -0.006670 7 C 0.009396 8 C 0.000044 12 C 0.030718 13 C -0.011781 Electronic spatial extent (au): = 772.1078 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1589 Y= 0.2969 Z= -0.0515 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0486 YY= -37.4379 ZZ= -39.2198 XY= -0.8914 XZ= -2.0996 YZ= -0.1640 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1465 YY= 1.4642 ZZ= -0.3177 XY= -0.8914 XZ= -2.0996 YZ= -0.1640 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7592 YYY= -0.4732 ZZZ= -0.0851 XYY= -0.1315 XXY= -4.9262 XXZ= 1.0527 XZZ= 4.0123 YZZ= 0.8165 YYZ= 0.1335 XYZ= -1.8082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9586 YYYY= -212.8724 ZZZZ= -89.9780 XXXY= -11.2379 XXXZ= -30.2719 YYYX= 2.8076 YYYZ= 1.4218 ZZZX= -2.5752 ZZZY= -2.9732 XXYY= -148.5498 XXZZ= -145.9000 YYZZ= -50.9550 XXYZ= 1.2974 YYXZ= 0.0192 ZZXY= -3.3581 N-N= 2.176610097060D+02 E-N=-9.735387122641D+02 KE= 2.312810235305D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RHF|3-21G|C6H10|SB4510|25-Nov-20 13|0||# opt hf/3-21g geom=connectivity||Gauche 3 conformer optimizatio n||0,1|C,-0.262319479,-0.7301800479,1.0520716732|C,0.2617391132,0.7315 33208,1.088833996|H,-1.3476758905,-0.7088702457,0.9932399093|H,0.00496 45691,-1.230431248,1.9762892015|H,-0.0552334854,1.1872705932,2.0230511 125|H,1.3452315896,0.7219363053,1.0742249888|C,-0.2698110266,1.5484478 995,-0.0635161055|C,0.468455462,2.0927949739,-1.0078393188|H,-1.339870 413,1.6706916227,-0.086146887|H,0.0351926725,2.6634496457,-1.807171892 6|H,1.5381515749,1.9922116326,-1.0184407018|C,0.2961972743,-1.49561346 17,-0.1216329311|C,1.0093884821,-2.5975344412,-0.0226853851|H,0.090358 3361,-1.075311364,-1.0895068683|H,1.3931007158,-3.1022548505,-0.888933 5325|H,1.2392801548,-3.0430202718,0.9280526213||Version=EM64W-G09RevD. 01|State=1-A|HF=-231.6926612|RMSD=7.530e-009|RMSF=5.532e-006|Dipole=-0 .0715824,0.0680358,0.0906084|Quadrupole=0.3336014,-1.4646994,1.131098, -1.0762459,-0.2461161,-0.9422079|PG=C01 [X(C6H10)]||@ IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 2 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 15:30:16 2013.