Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6472. 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 14-Feb-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1 _cyclohexene_frozen_opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- WLT_exercise 1_cyclohexene_frozen_opt ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.83638 1.62119 0.10032 C -0.17091 -0.42288 0.06281 C 1.35695 -0.42977 0.20613 C 2.14474 1.62135 0.32917 C 1.32117 2.87396 0.25851 C -0.01289 2.87388 0.1706 H 1.6862 -1.33229 0.75146 H -0.63818 -0.41935 1.06643 H -0.51279 -1.34736 -0.43597 H -1.20444 1.49674 -0.93987 H -1.74034 1.72505 0.73244 H 2.51248 1.49698 1.36948 H 3.04889 1.72523 -0.30267 H 1.89075 3.80063 0.3008 H -0.58264 3.8005 0.12938 H 1.82392 -0.48375 -0.79618 Add virtual bond connecting atoms C2 and C1 Dist= 4.06D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H8 and C1 Dist= 4.28D+00. The following ModRedundant input section has been read: B 3 4 F B 1 2 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.15 Frozen ! ! R2 R(1,6) 1.5008 estimate D2E/DX2 ! ! R3 R(1,8) 2.2664 estimate D2E/DX2 ! ! R4 R(1,10) 1.1104 estimate D2E/DX2 ! ! R5 R(1,11) 1.1079 estimate D2E/DX2 ! ! R6 R(2,3) 1.5346 estimate D2E/DX2 ! ! R7 R(2,8) 1.1071 estimate D2E/DX2 ! ! R8 R(2,9) 1.1047 estimate D2E/DX2 ! ! R9 R(3,4) 2.2006 Frozen ! ! R10 R(3,7) 1.1047 estimate D2E/DX2 ! ! R11 R(3,16) 1.1071 estimate D2E/DX2 ! ! R12 R(4,5) 1.5008 estimate D2E/DX2 ! ! R13 R(4,12) 1.1104 estimate D2E/DX2 ! ! R14 R(4,13) 1.1079 estimate D2E/DX2 ! ! R15 R(5,6) 1.3369 estimate D2E/DX2 ! ! R16 R(5,14) 1.0886 estimate D2E/DX2 ! ! R17 R(6,15) 1.0886 estimate D2E/DX2 ! ! A1 A(2,1,6) 128.6494 estimate D2E/DX2 ! ! A2 A(2,1,10) 88.8367 estimate D2E/DX2 ! ! A3 A(2,1,11) 110.586 estimate D2E/DX2 ! ! A4 A(6,1,8) 133.1238 estimate D2E/DX2 ! ! A5 A(6,1,10) 108.6207 estimate D2E/DX2 ! ! A6 A(6,1,11) 110.0437 estimate D2E/DX2 ! ! A7 A(8,1,10) 109.1116 estimate D2E/DX2 ! ! A8 A(8,1,11) 84.9826 estimate D2E/DX2 ! ! A9 A(10,1,11) 105.9339 estimate D2E/DX2 ! ! A10 A(1,2,3) 108.1077 estimate D2E/DX2 ! ! A11 A(1,2,9) 135.0503 estimate D2E/DX2 ! ! A12 A(3,2,8) 109.6078 estimate D2E/DX2 ! ! A13 A(3,2,9) 110.2757 estimate D2E/DX2 ! ! A14 A(8,2,9) 106.3418 estimate D2E/DX2 ! ! A15 A(2,3,4) 110.9439 estimate D2E/DX2 ! ! A16 A(2,3,7) 110.2743 estimate D2E/DX2 ! ! A17 A(2,3,16) 109.6105 estimate D2E/DX2 ! ! A18 A(4,3,7) 128.8428 estimate D2E/DX2 ! ! A19 A(4,3,16) 86.8508 estimate D2E/DX2 ! ! A20 A(7,3,16) 106.3424 estimate D2E/DX2 ! ! A21 A(3,4,5) 125.3696 estimate D2E/DX2 ! ! A22 A(3,4,12) 93.8156 estimate D2E/DX2 ! ! A23 A(3,4,13) 110.3437 estimate D2E/DX2 ! ! A24 A(5,4,12) 108.6228 estimate D2E/DX2 ! ! A25 A(5,4,13) 110.0432 estimate D2E/DX2 ! ! A26 A(12,4,13) 105.9344 estimate D2E/DX2 ! ! A27 A(4,5,6) 123.4105 estimate D2E/DX2 ! ! A28 A(4,5,14) 114.9325 estimate D2E/DX2 ! ! A29 A(6,5,14) 121.6496 estimate D2E/DX2 ! ! A30 A(1,6,5) 123.4117 estimate D2E/DX2 ! ! A31 A(1,6,15) 114.9326 estimate D2E/DX2 ! ! A32 A(5,6,15) 121.6495 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 3.331 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -144.1956 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 116.4531 estimate D2E/DX2 ! ! D4 D(10,1,2,9) -31.0735 estimate D2E/DX2 ! ! D5 D(11,1,2,3) -136.9469 estimate D2E/DX2 ! ! D6 D(11,1,2,9) 75.5265 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.8807 estimate D2E/DX2 ! ! D8 D(2,1,6,15) 177.2203 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 36.1985 estimate D2E/DX2 ! ! D10 D(8,1,6,15) -144.7004 estimate D2E/DX2 ! ! D11 D(10,1,6,5) -105.8865 estimate D2E/DX2 ! ! D12 D(10,1,6,15) 73.2145 estimate D2E/DX2 ! ! D13 D(11,1,6,5) 138.5635 estimate D2E/DX2 ! ! D14 D(11,1,6,15) -42.3355 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -1.4269 estimate D2E/DX2 ! ! D16 D(1,2,3,7) 147.5873 estimate D2E/DX2 ! ! D17 D(1,2,3,16) -95.6661 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -88.5337 estimate D2E/DX2 ! ! D19 D(8,2,3,7) 60.4804 estimate D2E/DX2 ! ! D20 D(8,2,3,16) 177.227 estimate D2E/DX2 ! ! D21 D(9,2,3,4) 154.7212 estimate D2E/DX2 ! ! D22 D(9,2,3,7) -56.2646 estimate D2E/DX2 ! ! D23 D(9,2,3,16) 60.4819 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -1.0844 estimate D2E/DX2 ! ! D25 D(2,3,4,12) 115.0086 estimate D2E/DX2 ! ! D26 D(2,3,4,13) -136.4386 estimate D2E/DX2 ! ! D27 D(7,3,4,5) -142.7653 estimate D2E/DX2 ! ! D28 D(7,3,4,12) -26.6724 estimate D2E/DX2 ! ! D29 D(7,3,4,13) 81.8804 estimate D2E/DX2 ! ! D30 D(16,3,4,5) 108.7226 estimate D2E/DX2 ! ! D31 D(16,3,4,12) -135.1844 estimate D2E/DX2 ! ! D32 D(16,3,4,13) -26.6316 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 3.122 estimate D2E/DX2 ! ! D34 D(3,4,5,14) -177.8554 estimate D2E/DX2 ! ! D35 D(12,4,5,6) -105.8634 estimate D2E/DX2 ! ! D36 D(12,4,5,14) 73.1591 estimate D2E/DX2 ! ! D37 D(13,4,5,6) 138.5852 estimate D2E/DX2 ! ! D38 D(13,4,5,14) -42.3923 estimate D2E/DX2 ! ! D39 D(4,5,6,1) -1.4787 estimate D2E/DX2 ! ! D40 D(4,5,6,15) 179.4789 estimate D2E/DX2 ! ! D41 D(14,5,6,1) 179.5625 estimate D2E/DX2 ! ! D42 D(14,5,6,15) 0.5201 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836379 1.621193 0.100321 2 6 0 -0.170908 -0.422881 0.062811 3 6 0 1.356946 -0.429771 0.206133 4 6 0 2.144745 1.621348 0.329168 5 6 0 1.321167 2.873957 0.258510 6 6 0 -0.012885 2.873884 0.170600 7 1 0 1.686197 -1.332294 0.751456 8 1 0 -0.638182 -0.419351 1.066429 9 1 0 -0.512789 -1.347363 -0.435974 10 1 0 -1.204438 1.496744 -0.939866 11 1 0 -1.740341 1.725048 0.732436 12 1 0 2.512484 1.496982 1.369481 13 1 0 3.048893 1.725231 -0.302672 14 1 0 1.890755 3.800630 0.300799 15 1 0 -0.582644 3.800501 0.129379 16 1 0 1.823920 -0.483752 -0.796179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150000 0.000000 3 C 3.004717 1.534577 0.000000 4 C 2.989895 3.100334 2.200649 0.000000 5 C 2.499889 3.624049 3.304337 1.500767 0.000000 6 C 1.500772 3.302310 3.576568 2.499871 1.336945 7 H 3.938331 2.179473 1.104686 3.018708 4.250740 8 H 2.266378 1.107071 2.172730 3.528837 3.916333 9 H 3.033917 1.104688 2.179492 4.057237 4.654594 10 H 1.110380 2.399689 3.403743 3.583713 3.116328 11 H 1.107927 2.743195 3.809650 3.907336 3.304153 12 H 3.583445 3.548782 2.530025 1.110383 2.132968 13 H 3.907501 3.887813 2.786683 1.107925 2.149310 14 H 3.496769 4.705863 4.264998 2.194216 1.088550 15 H 2.194222 4.243927 4.654364 3.496752 2.121239 16 H 3.508803 2.172766 1.107072 2.408481 3.555185 6 7 8 9 10 6 C 0.000000 7 H 4.573424 0.000000 8 H 3.469713 2.517024 0.000000 9 H 4.293806 2.499151 1.770352 0.000000 10 H 2.132943 4.384039 2.831482 2.970056 0.000000 11 H 2.149323 4.592262 2.434082 3.508815 1.770850 12 H 3.116194 3.011562 3.700117 4.527940 4.375911 13 H 3.304221 3.509500 4.479754 4.705761 4.306860 14 H 2.121239 5.156728 4.978951 5.729022 4.053068 15 H 1.088551 5.646256 4.322997 5.179287 2.614806 16 H 3.947434 1.770358 3.087945 2.517098 3.621321 11 12 13 14 15 11 H 0.000000 12 H 4.306316 0.000000 13 H 4.899817 1.770855 0.000000 14 H 4.204665 2.614464 2.452089 0.000000 15 H 2.451825 4.052637 4.204935 2.479332 0.000000 16 H 4.463118 3.014550 2.573657 4.423094 5.000303 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 -0.249712 -1.487828 0.004737 2 6 0 1.755546 -0.713114 -0.030707 3 6 0 1.675751 0.818880 0.008719 4 6 0 -0.417620 1.497236 0.030682 5 6 0 -1.621394 0.602059 -0.012785 6 6 0 -1.546640 -0.732792 -0.009934 7 1 0 2.544177 1.233590 0.551105 8 1 0 1.750497 -1.112089 1.001959 9 1 0 2.710222 -1.035193 -0.483693 10 1 0 -0.077697 -1.916701 -1.004928 11 1 0 -0.321284 -2.352149 0.694177 12 1 0 -0.341262 1.939706 1.046231 13 1 0 -0.553424 2.350149 -0.663287 14 1 0 -2.578385 1.120510 -0.030625 15 1 0 -2.439568 -1.354931 -0.033748 16 1 0 1.731140 1.220463 -1.021461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5446084 2.9270886 1.8546364 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4645485981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.253869143958 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0124 ********************************************************************** 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) Virtual (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 -- -1.00564 -0.92499 -0.89755 -0.79854 -0.73356 Alpha occ. eigenvalues -- -0.63193 -0.58821 -0.53701 -0.50368 -0.49908 Alpha occ. eigenvalues -- -0.49223 -0.48612 -0.44448 -0.43837 -0.35644 Alpha occ. eigenvalues -- -0.33474 -0.31680 Alpha virt. eigenvalues -- 0.01300 0.03378 0.05299 0.16659 0.17409 Alpha virt. eigenvalues -- 0.18032 0.21581 0.21751 0.21841 0.22221 Alpha virt. eigenvalues -- 0.22445 0.22493 0.23249 0.23688 0.23925 Alpha virt. eigenvalues -- 0.24338 0.24350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.228549 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281198 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.248977 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.235170 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.161387 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161371 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867233 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876604 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857289 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.869756 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870576 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872390 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.872388 0.000000 0.000000 0.000000 14 H 0.000000 0.858614 0.000000 0.000000 15 H 0.000000 0.000000 0.857398 0.000000 16 H 0.000000 0.000000 0.000000 0.881099 Mulliken charges: 1 1 C -0.228549 2 C -0.281198 3 C -0.248977 4 C -0.235170 5 C -0.161387 6 C -0.161371 7 H 0.132767 8 H 0.123396 9 H 0.142711 10 H 0.130244 11 H 0.129424 12 H 0.127610 13 H 0.127612 14 H 0.141386 15 H 0.142602 16 H 0.118901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031119 2 C -0.015090 3 C 0.002690 4 C 0.020051 5 C -0.020001 6 C -0.018769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1257 Y= -0.0521 Z= 0.0502 Tot= 0.1451 N-N= 1.374645485981D+02 E-N=-2.338889847997D+02 KE=-2.055364163353D+01 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 -0.009037234 -0.032078197 -0.042421691 2 6 0.026066886 0.062398884 0.067432560 3 6 -0.016311639 0.057678854 -0.053373195 4 6 0.000122997 -0.033808267 0.029803567 5 6 -0.005706330 -0.032939754 -0.004836820 6 6 0.007496617 -0.034385738 0.005314795 7 1 0.006705901 0.028845836 0.012658395 8 1 0.001672973 -0.003603562 -0.005262620 9 1 -0.007357241 0.030846390 -0.015476393 10 1 0.003905063 -0.001747448 0.005814427 11 1 0.016178915 -0.017463879 0.003505528 12 1 -0.006456353 -0.005788937 -0.007683839 13 1 -0.016213991 -0.017307525 -0.003327649 14 1 0.002338797 -0.001519130 -0.000487587 15 1 -0.002609653 -0.001893951 0.000365634 16 1 -0.000795707 0.002766423 0.007974889 ------------------------------------------------------------------- Cartesian Forces: Max 0.067432560 RMS 0.023570141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090892478 RMS 0.016354687 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00333 0.00694 0.01125 0.01275 0.01621 Eigenvalues --- 0.01779 0.02149 0.02609 0.03123 0.03514 Eigenvalues --- 0.05474 0.05698 0.06258 0.07061 0.10490 Eigenvalues --- 0.11238 0.12467 0.12934 0.13542 0.14617 Eigenvalues --- 0.15034 0.15997 0.15998 0.17905 0.21484 Eigenvalues --- 0.22005 0.28662 0.29109 0.31303 0.32066 Eigenvalues --- 0.32560 0.32560 0.32820 0.32821 0.32912 Eigenvalues --- 0.33169 0.33169 0.34981 0.34981 0.56583 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.05597189D-02 EMin= 3.32910096D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.04105975 RMS(Int)= 0.00254215 Iteration 2 RMS(Cart)= 0.00213668 RMS(Int)= 0.00166116 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00166115 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00166115 Iteration 1 RMS(Cart)= 0.00011249 RMS(Int)= 0.00005018 Iteration 2 RMS(Cart)= 0.00003080 RMS(Int)= 0.00005503 Iteration 3 RMS(Cart)= 0.00000870 RMS(Int)= 0.00005794 Iteration 4 RMS(Cart)= 0.00000246 RMS(Int)= 0.00005887 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00005914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.06931 0.00000 0.00000 0.00000 4.06291 R2 2.83605 -0.03066 0.00000 -0.05615 -0.05591 2.78013 R3 4.28283 -0.02155 0.00000 0.05505 0.05438 4.33722 R4 2.09831 -0.00655 0.00000 -0.01294 -0.01294 2.08537 R5 2.09368 -0.01284 0.00000 -0.02521 -0.02521 2.06847 R6 2.89993 -0.03535 0.00000 -0.08331 -0.08319 2.81674 R7 2.09206 -0.00062 0.00000 -0.01885 -0.01918 2.07288 R8 2.08756 -0.01655 0.00000 -0.03220 -0.03220 2.05536 R9 4.15862 -0.09089 0.00000 0.00000 0.00000 4.15862 R10 2.08755 -0.01532 0.00000 -0.02980 -0.02980 2.05775 R11 2.09206 -0.00769 0.00000 -0.01506 -0.01506 2.07700 R12 2.83604 -0.02630 0.00000 -0.05097 -0.05122 2.78482 R13 2.09832 -0.00869 0.00000 -0.01718 -0.01718 2.08114 R14 2.09367 -0.01296 0.00000 -0.02544 -0.02544 2.06823 R15 2.52646 -0.00288 0.00000 0.00013 0.00008 2.52654 R16 2.05706 -0.00009 0.00000 -0.00016 -0.00016 2.05690 R17 2.05706 -0.00026 0.00000 -0.00048 -0.00048 2.05658 A1 2.24536 -0.01749 0.00000 -0.05484 -0.05569 2.18967 A2 1.55049 0.00120 0.00000 0.01387 0.01439 1.56488 A3 1.93009 -0.00562 0.00000 -0.04051 -0.04071 1.88938 A4 2.32345 -0.02024 0.00000 -0.06036 -0.06026 2.26319 A5 1.89579 0.00978 0.00000 0.03635 0.03696 1.93275 A6 1.92063 0.01328 0.00000 0.03899 0.03522 1.95584 A7 1.90436 0.00559 0.00000 0.00473 0.00437 1.90872 A8 1.48323 -0.00866 0.00000 -0.03944 -0.03937 1.44385 A9 1.84890 0.00157 0.00000 0.02943 0.02840 1.87729 A10 1.88684 0.00770 0.00000 0.02807 0.02585 1.91269 A11 2.35707 -0.02709 0.00000 -0.12690 -0.12532 2.23175 A12 1.91302 -0.00424 0.00000 0.04510 0.04441 1.95743 A13 1.92467 0.01192 0.00000 0.04311 0.03734 1.96201 A14 1.85601 -0.00590 0.00000 0.01743 0.01759 1.87360 A15 1.93634 0.01429 0.00000 0.01883 0.01761 1.95394 A16 1.92465 0.00378 0.00000 0.03883 0.03483 1.95948 A17 1.91306 0.00714 0.00000 0.04069 0.04006 1.95313 A18 2.24873 -0.02169 0.00000 -0.11235 -0.11079 2.13794 A19 1.51583 -0.00713 0.00000 0.00670 0.00589 1.52172 A20 1.85602 0.00509 0.00000 0.03068 0.02963 1.88565 A21 2.18811 -0.01638 0.00000 -0.05349 -0.05451 2.13360 A22 1.63739 -0.00085 0.00000 -0.00141 -0.00028 1.63711 A23 1.92586 -0.00952 0.00000 -0.06426 -0.06404 1.86182 A24 1.89583 0.01216 0.00000 0.04985 0.04977 1.94559 A25 1.92062 0.01417 0.00000 0.05106 0.04609 1.96671 A26 1.84890 0.00266 0.00000 0.03559 0.03351 1.88241 A27 2.15392 0.00790 0.00000 0.03418 0.03421 2.18813 A28 2.00595 -0.00679 0.00000 -0.02712 -0.02716 1.97880 A29 2.12319 -0.00106 0.00000 -0.00698 -0.00699 2.11620 A30 2.15394 0.00440 0.00000 0.02965 0.03019 2.18414 A31 2.00595 -0.00549 0.00000 -0.02643 -0.02673 1.97923 A32 2.12318 0.00110 0.00000 -0.00315 -0.00341 2.11977 D1 0.05814 -0.01382 0.00000 -0.09240 -0.09030 -0.03216 D2 -2.51669 -0.00400 0.00000 0.00566 0.00383 -2.51286 D3 2.03249 -0.00546 0.00000 -0.05001 -0.04878 1.98371 D4 -0.54233 0.00436 0.00000 0.04805 0.04534 -0.49699 D5 -2.39017 -0.00382 0.00000 -0.01678 -0.01724 -2.40741 D6 1.31819 0.00600 0.00000 0.08128 0.07688 1.39507 D7 -0.03282 0.00392 0.00000 0.03242 0.03072 -0.00210 D8 3.09308 0.00502 0.00000 0.03715 0.03542 3.12850 D9 0.63178 -0.00095 0.00000 -0.01397 -0.01281 0.61897 D10 -2.52550 0.00015 0.00000 -0.00924 -0.00812 -2.53362 D11 -1.84807 0.00293 0.00000 0.01008 0.01017 -1.83789 D12 1.27783 0.00403 0.00000 0.01481 0.01487 1.29271 D13 2.41839 -0.01176 0.00000 -0.06707 -0.06930 2.34909 D14 -0.73889 -0.01066 0.00000 -0.06234 -0.06461 -0.80350 D15 -0.02490 0.01295 0.00000 0.08929 0.09086 0.06596 D16 2.57588 -0.00002 0.00000 -0.02647 -0.02673 2.54916 D17 -1.66969 0.01262 0.00000 0.05770 0.05959 -1.61010 D18 -1.54521 -0.01054 0.00000 0.03108 0.03106 -1.51414 D19 1.05558 -0.02350 0.00000 -0.08467 -0.08653 0.96906 D20 3.09319 -0.01087 0.00000 -0.00050 -0.00021 3.09298 D21 2.70039 -0.00782 0.00000 -0.04209 -0.04456 2.65583 D22 -0.98200 -0.02079 0.00000 -0.15784 -0.16216 -1.14416 D23 1.05561 -0.00815 0.00000 -0.07367 -0.07584 0.97977 D24 -0.01893 -0.01229 0.00000 -0.08858 -0.08722 -0.10615 D25 2.00728 -0.00413 0.00000 -0.04765 -0.04688 1.96040 D26 -2.38130 -0.00345 0.00000 -0.02216 -0.02308 -2.40438 D27 -2.49173 -0.01013 0.00000 -0.01908 -0.02004 -2.51176 D28 -0.46552 -0.00197 0.00000 0.02185 0.02031 -0.44521 D29 1.42908 -0.00130 0.00000 0.04734 0.04411 1.47320 D30 1.89757 -0.00625 0.00000 -0.04080 -0.03995 1.85762 D31 -2.35941 0.00191 0.00000 0.00013 0.00040 -2.35902 D32 -0.46481 0.00259 0.00000 0.02562 0.02420 -0.44061 D33 0.05449 0.00216 0.00000 0.02758 0.02705 0.08154 D34 -3.10416 0.00468 0.00000 0.03300 0.03229 -3.07188 D35 -1.84767 0.00261 0.00000 0.01843 0.01960 -1.82807 D36 1.27687 0.00514 0.00000 0.02384 0.02483 1.30170 D37 2.41877 -0.01521 0.00000 -0.08035 -0.08308 2.33568 D38 -0.73988 -0.01268 0.00000 -0.07494 -0.07785 -0.81773 D39 -0.02581 0.00125 0.00000 -0.00381 -0.00517 -0.03097 D40 3.13250 0.00014 0.00000 -0.00867 -0.01005 3.12245 D41 3.13396 -0.00139 0.00000 -0.00943 -0.01064 3.12332 D42 0.00908 -0.00251 0.00000 -0.01429 -0.01553 -0.00645 Item Value Threshold Converged? Maximum Force 0.038468 0.000450 NO RMS Force 0.010396 0.000300 NO Maximum Displacement 0.180247 0.001800 NO RMS Displacement 0.041623 0.001200 NO Predicted change in Energy=-2.894841D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858754 1.629637 0.072625 2 6 0 -0.147196 -0.398977 0.102830 3 6 0 1.341445 -0.405344 0.178081 4 6 0 2.164683 1.627380 0.360197 5 6 0 1.317867 2.829883 0.267576 6 6 0 -0.014564 2.831533 0.157309 7 1 0 1.721716 -1.244659 0.758319 8 1 0 -0.611623 -0.409551 1.096528 9 1 0 -0.538315 -1.251981 -0.447073 10 1 0 -1.222820 1.479670 -0.958272 11 1 0 -1.734571 1.695526 0.725869 12 1 0 2.526978 1.467588 1.387842 13 1 0 3.036638 1.673340 -0.299673 14 1 0 1.882200 3.759718 0.308677 15 1 0 -0.579408 3.760615 0.110985 16 1 0 1.802264 -0.444268 -0.818990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150001 0.000000 3 C 2.998857 1.490555 0.000000 4 C 3.037083 3.084988 2.200649 0.000000 5 C 2.493246 3.549520 3.236550 1.473665 0.000000 6 C 1.471184 3.233691 3.509496 2.498052 1.336987 7 H 3.923084 2.153527 1.088914 2.933144 4.123811 8 H 2.295156 1.096923 2.158248 3.521242 3.860574 9 H 2.945588 1.087650 2.154323 4.030956 4.540677 10 H 1.103532 2.410855 3.379354 3.638043 3.127439 11 H 1.094589 2.700903 3.765049 3.916956 3.288492 12 H 3.635827 3.505215 2.525250 1.101292 2.138409 13 H 3.913387 3.820119 2.724492 1.094462 2.147915 14 H 3.479338 4.632015 4.202048 2.151584 1.088463 15 H 2.149551 4.181994 4.587961 3.484656 2.119065 16 H 3.489567 2.156896 1.099100 2.411132 3.483580 6 7 8 9 10 6 C 0.000000 7 H 4.471155 0.000000 8 H 3.426841 2.501252 0.000000 9 H 4.161091 2.561399 1.760047 0.000000 10 H 2.128835 4.363365 2.857433 2.862130 0.000000 11 H 2.138270 4.537804 2.414487 3.390371 1.773362 12 H 3.135920 2.898453 3.668697 4.489876 4.423278 13 H 3.295463 3.370918 4.426921 4.621636 4.314424 14 H 2.117109 5.027099 4.921653 5.616687 4.055235 15 H 1.088295 5.546799 4.285162 5.043731 2.599999 16 H 3.871033 1.770599 3.081764 2.503804 3.587767 11 12 13 14 15 11 H 0.000000 12 H 4.318677 0.000000 13 H 4.880233 1.774766 0.000000 14 H 4.185209 2.614229 2.460851 0.000000 15 H 2.444806 4.066690 4.195372 2.469533 0.000000 16 H 4.412994 3.008407 2.505520 4.353334 4.921204 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 -0.260744 -1.512536 -0.009365 2 6 0 1.725896 -0.690706 0.009692 3 6 0 1.651467 0.797488 -0.028964 4 6 0 -0.425994 1.519539 0.046209 5 6 0 -1.579195 0.603583 -0.007076 6 6 0 -1.507442 -0.731453 -0.015167 7 1 0 2.454411 1.265697 0.538307 8 1 0 1.735757 -1.077829 1.035985 9 1 0 2.612147 -1.074764 -0.490348 10 1 0 -0.065500 -1.944319 -1.005972 11 1 0 -0.296749 -2.339050 0.707365 12 1 0 -0.311838 1.966277 1.046328 13 1 0 -0.501270 2.335586 -0.679222 14 1 0 -2.538367 1.117642 -0.029115 15 1 0 -2.403813 -1.348207 -0.038016 16 1 0 1.691296 1.183477 -1.057286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4979315 3.0426214 1.8949104 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2840213316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002632 -0.000189 0.000400 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.221428547711 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0107 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 -0.003712751 -0.053943846 -0.034533773 2 6 0.003143661 0.069310574 0.051398556 3 6 0.004939170 0.063875232 -0.039464456 4 6 -0.005679548 -0.053682400 0.021173826 5 6 -0.006981889 -0.018935867 -0.003932692 6 6 0.010911111 -0.019718856 0.005019448 7 1 0.007730197 0.020551132 0.012679181 8 1 0.000756723 -0.003199564 -0.000620742 9 1 -0.008346024 0.022138462 -0.015544648 10 1 0.002568758 -0.001072615 0.003540603 11 1 0.010193040 -0.014159150 0.004928345 12 1 -0.004970935 -0.003758649 -0.004658895 13 1 -0.010552608 -0.012576690 -0.004103390 14 1 0.001536055 0.001971483 -0.000059100 15 1 -0.001458884 0.001872988 -0.000050410 16 1 -0.000076078 0.001327766 0.004228147 ------------------------------------------------------------------- Cartesian Forces: Max 0.069310574 RMS 0.022236865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088570952 RMS 0.014281187 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.24D-02 DEPred=-2.89D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 5.0454D-01 1.3526D+00 Trust test= 1.12D+00 RLast= 4.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.591 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07644138 RMS(Int)= 0.01367679 Iteration 2 RMS(Cart)= 0.01026825 RMS(Int)= 0.00872908 Iteration 3 RMS(Cart)= 0.00022087 RMS(Int)= 0.00872642 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00872642 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00872642 Iteration 1 RMS(Cart)= 0.00067687 RMS(Int)= 0.00027641 Iteration 2 RMS(Cart)= 0.00017143 RMS(Int)= 0.00030253 Iteration 3 RMS(Cart)= 0.00004729 RMS(Int)= 0.00031793 Iteration 4 RMS(Cart)= 0.00001314 RMS(Int)= 0.00032272 Iteration 5 RMS(Cart)= 0.00000365 RMS(Int)= 0.00032409 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00032447 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00032458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.06901 0.00000 0.00000 0.00000 4.06291 R2 2.78013 -0.01044 -0.11183 0.00000 -0.10970 2.67043 R3 4.33722 -0.02005 0.10877 0.00000 0.10377 4.44099 R4 2.08537 -0.00401 -0.02588 0.00000 -0.02588 2.05949 R5 2.06847 -0.00607 -0.05041 0.00000 -0.05041 2.01806 R6 2.81674 -0.01307 -0.16638 0.00000 -0.16614 2.65060 R7 2.07288 0.00323 -0.03835 0.00000 -0.03869 2.03419 R8 2.05536 -0.00650 -0.06440 0.00000 -0.06440 1.99096 R9 4.15862 -0.08857 0.00000 0.00000 0.00000 4.15862 R10 2.05775 -0.00638 -0.05961 0.00000 -0.05961 1.99814 R11 2.07700 -0.00391 -0.03013 0.00000 -0.03013 2.04687 R12 2.78482 -0.01030 -0.10243 0.00000 -0.10279 2.68204 R13 2.08114 -0.00544 -0.03436 0.00000 -0.03436 2.04678 R14 2.06823 -0.00646 -0.05088 0.00000 -0.05088 2.01735 R15 2.52654 -0.00140 0.00016 0.00000 0.00128 2.52782 R16 2.05690 0.00248 -0.00033 0.00000 -0.00033 2.05657 R17 2.05658 0.00236 -0.00097 0.00000 -0.00097 2.05561 A1 2.18967 -0.01451 -0.11137 0.00000 -0.11514 2.07452 A2 1.56488 0.00095 0.02878 0.00000 0.03160 1.59649 A3 1.88938 -0.00436 -0.08142 0.00000 -0.08224 1.80714 A4 2.26319 -0.01764 -0.12051 0.00000 -0.11970 2.14349 A5 1.93275 0.00823 0.07392 0.00000 0.07603 2.00878 A6 1.95584 0.00958 0.07043 0.00000 0.04669 2.00253 A7 1.90872 0.00591 0.00873 0.00000 0.00797 1.91670 A8 1.44385 -0.00747 -0.07875 0.00000 -0.07765 1.36620 A9 1.87729 0.00076 0.05679 0.00000 0.05076 1.92805 A10 1.91269 0.00536 0.05171 0.00000 0.03846 1.95115 A11 2.23175 -0.02288 -0.25065 0.00000 -0.24248 1.98927 A12 1.95743 -0.00759 0.08882 0.00000 0.08340 2.04083 A13 1.96201 0.00951 0.07468 0.00000 0.04448 2.00649 A14 1.87360 -0.00364 0.03517 0.00000 0.03433 1.90793 A15 1.95394 0.01332 0.03521 0.00000 0.02767 1.98162 A16 1.95948 0.00209 0.06965 0.00000 0.04845 2.00793 A17 1.95313 0.00562 0.08013 0.00000 0.07575 2.02888 A18 2.13794 -0.01833 -0.22157 0.00000 -0.21333 1.92461 A19 1.52172 -0.00644 0.01177 0.00000 0.00835 1.53007 A20 1.88565 0.00349 0.05926 0.00000 0.05102 1.93667 A21 2.13360 -0.01282 -0.10902 0.00000 -0.11386 2.01974 A22 1.63711 0.00019 -0.00057 0.00000 0.00662 1.64373 A23 1.86182 -0.00658 -0.12809 0.00000 -0.12551 1.73630 A24 1.94559 0.00936 0.09954 0.00000 0.09672 2.04231 A25 1.96671 0.00821 0.09218 0.00000 0.05975 2.02646 A26 1.88241 0.00163 0.06702 0.00000 0.05490 1.93731 A27 2.18813 0.00485 0.06843 0.00000 0.06834 2.25647 A28 1.97880 -0.00271 -0.05431 0.00000 -0.05432 1.92447 A29 2.11620 -0.00211 -0.01398 0.00000 -0.01396 2.10224 A30 2.18414 0.00296 0.06039 0.00000 0.06308 2.24721 A31 1.97923 -0.00176 -0.05345 0.00000 -0.05484 1.92439 A32 2.11977 -0.00119 -0.00683 0.00000 -0.00819 2.11158 D1 -0.03216 -0.01070 -0.18059 0.00000 -0.16772 -0.19988 D2 -2.51286 -0.00305 0.00765 0.00000 0.00085 -2.51201 D3 1.98371 -0.00433 -0.09755 0.00000 -0.09083 1.89289 D4 -0.49699 0.00332 0.09069 0.00000 0.07775 -0.41924 D5 -2.40741 -0.00365 -0.03448 0.00000 -0.03737 -2.44478 D6 1.39507 0.00400 0.15376 0.00000 0.13121 1.52627 D7 -0.00210 0.00238 0.06144 0.00000 0.05159 0.04948 D8 3.12850 0.00319 0.07083 0.00000 0.06076 -3.09393 D9 0.61897 0.00105 -0.02563 0.00000 -0.02006 0.59891 D10 -2.53362 0.00185 -0.01624 0.00000 -0.01089 -2.54451 D11 -1.83789 0.00268 0.02035 0.00000 0.02183 -1.81607 D12 1.29271 0.00348 0.02974 0.00000 0.03100 1.32371 D13 2.34909 -0.01039 -0.13860 0.00000 -0.14848 2.20061 D14 -0.80350 -0.00959 -0.12921 0.00000 -0.13931 -0.94281 D15 0.06596 0.01271 0.18173 0.00000 0.18796 0.25392 D16 2.54916 0.00161 -0.05345 0.00000 -0.05481 2.49435 D17 -1.61010 0.01176 0.11918 0.00000 0.12720 -1.48290 D18 -1.51414 -0.01008 0.06213 0.00000 0.06117 -1.45297 D19 0.96906 -0.02118 -0.17305 0.00000 -0.18160 0.78746 D20 3.09298 -0.01103 -0.00042 0.00000 0.00041 3.09339 D21 2.65583 -0.00671 -0.08913 0.00000 -0.09841 2.55742 D22 -1.14416 -0.01781 -0.32431 0.00000 -0.34118 -1.48534 D23 0.97977 -0.00766 -0.15168 0.00000 -0.15917 0.82060 D24 -0.10615 -0.01042 -0.17445 0.00000 -0.16512 -0.27127 D25 1.96040 -0.00388 -0.09376 0.00000 -0.08955 1.87085 D26 -2.40438 -0.00327 -0.04615 0.00000 -0.05114 -2.45552 D27 -2.51176 -0.00877 -0.04007 0.00000 -0.04204 -2.55380 D28 -0.44521 -0.00223 0.04062 0.00000 0.03353 -0.41168 D29 1.47320 -0.00163 0.08823 0.00000 0.07194 1.54513 D30 1.85762 -0.00549 -0.07990 0.00000 -0.07444 1.78318 D31 -2.35902 0.00105 0.00080 0.00000 0.00112 -2.35789 D32 -0.44061 0.00166 0.04840 0.00000 0.03953 -0.40108 D33 0.08154 0.00148 0.05411 0.00000 0.04976 0.13130 D34 -3.07188 0.00381 0.06457 0.00000 0.05939 -3.01249 D35 -1.82807 0.00187 0.03919 0.00000 0.04546 -1.78261 D36 1.30170 0.00420 0.04966 0.00000 0.05508 1.35678 D37 2.33568 -0.01296 -0.16617 0.00000 -0.17828 2.15741 D38 -0.81773 -0.01063 -0.15570 0.00000 -0.16865 -0.98638 D39 -0.03097 0.00155 -0.01033 0.00000 -0.01679 -0.04776 D40 3.12245 0.00069 -0.02010 0.00000 -0.02663 3.09582 D41 3.12332 -0.00095 -0.02128 0.00000 -0.02709 3.09622 D42 -0.00645 -0.00182 -0.03106 0.00000 -0.03693 -0.04338 Item Value Threshold Converged? Maximum Force 0.021058 0.000450 NO RMS Force 0.006989 0.000300 NO Maximum Displacement 0.380212 0.001800 NO RMS Displacement 0.084076 0.001200 NO Predicted change in Energy=-3.374335D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896052 1.639866 0.015843 2 6 0 -0.097947 -0.350177 0.174763 3 6 0 1.303937 -0.354192 0.129032 4 6 0 2.198573 1.634672 0.423822 5 6 0 1.313319 2.735179 0.284028 6 6 0 -0.015619 2.739137 0.131525 7 1 0 1.770362 -1.062900 0.760073 8 1 0 -0.554080 -0.390384 1.148964 9 1 0 -0.565489 -1.050781 -0.458147 10 1 0 -1.260302 1.443514 -0.992379 11 1 0 -1.705924 1.640808 0.711935 12 1 0 2.554929 1.413688 1.422475 13 1 0 2.992814 1.577400 -0.287191 14 1 0 1.867439 3.671246 0.317246 15 1 0 -0.570418 3.673294 0.078384 16 1 0 1.750996 -0.360261 -0.857543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150000 0.000000 3 C 2.971369 1.402635 0.000000 4 C 3.121407 3.045597 2.200649 0.000000 5 C 2.480514 3.394559 3.093271 1.419272 0.000000 6 C 1.413132 3.090714 3.363023 2.491572 1.337665 7 H 3.868926 2.083540 1.057371 2.751968 3.854985 8 H 2.350069 1.076449 2.119859 3.493392 3.742250 9 H 2.752003 1.053573 2.079608 3.953425 4.291181 10 H 1.089837 2.435286 3.326354 3.742457 3.149783 11 H 1.067913 2.614989 3.657741 3.915118 3.239842 12 H 3.733503 3.421368 2.522573 1.083112 2.141027 13 H 3.901155 3.671751 2.599345 1.067538 2.118360 14 H 3.442997 4.478268 4.069043 2.066069 1.088290 15 H 2.060286 4.052263 4.442569 3.455809 2.114430 16 H 3.430769 2.117627 1.083157 2.412878 3.328136 6 7 8 9 10 6 C 0.000000 7 H 4.247387 0.000000 8 H 3.334521 2.450826 0.000000 9 H 3.874732 2.634465 1.737544 0.000000 10 H 2.119206 4.305593 2.906421 2.643800 0.000000 11 H 2.097697 4.404194 2.375601 3.148704 1.772622 12 H 3.167189 2.681010 3.604917 4.398563 4.515351 13 H 3.252019 3.092303 4.302926 4.426972 4.313260 14 H 2.109319 4.755803 4.801286 5.368231 4.057175 15 H 1.087784 5.326865 4.202367 4.754448 2.567955 16 H 3.702087 1.763735 3.056200 2.449987 3.512790 11 12 13 14 15 11 H 0.000000 12 H 4.325659 0.000000 13 H 4.804208 1.772428 0.000000 14 H 4.128847 2.605905 2.452754 0.000000 15 H 2.412832 4.084139 4.150065 2.449531 0.000000 16 H 4.291600 2.998614 2.371063 4.200801 4.747050 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 -0.270836 -1.557150 -0.032866 2 6 0 1.667231 -0.633573 0.082909 3 6 0 1.593831 0.755376 -0.098249 4 6 0 -0.448248 1.557391 0.073627 5 6 0 -1.493971 0.600568 0.000919 6 6 0 -1.420032 -0.734851 -0.022257 7 1 0 2.260601 1.320290 0.497002 8 1 0 1.710456 -0.991331 1.097248 9 1 0 2.407295 -1.118140 -0.489381 10 1 0 -0.031236 -2.004181 -0.997490 11 1 0 -0.242481 -2.295413 0.738237 12 1 0 -0.270615 2.019837 1.036809 13 1 0 -0.419157 2.281957 -0.709824 14 1 0 -2.460101 1.100168 -0.036083 15 1 0 -2.320201 -1.345365 -0.037807 16 1 0 1.597590 1.105613 -1.123212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4300856 3.3073999 1.9890797 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1915504800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006363 -0.000491 -0.001765 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.190632819972 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 1.0091 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 -0.002499019 -0.096301521 -0.020870292 2 6 -0.057769824 0.078012706 0.027211693 3 6 0.063693093 0.071340902 -0.019604874 4 6 -0.008709212 -0.091358541 0.007900488 5 6 -0.018812973 0.015535631 -0.002858076 6 6 0.026864687 0.016799473 0.004616526 7 1 0.014828203 0.003548773 0.016459660 8 1 -0.002477250 -0.002789798 0.009286803 9 1 -0.016103785 0.004080354 -0.020080966 10 1 0.000201691 -0.000395413 -0.001473253 11 1 -0.003719069 -0.010002508 0.009879303 12 1 -0.001980429 -0.001125452 0.002387522 13 1 0.003441428 -0.006566553 -0.008533699 14 1 -0.000389200 0.009938934 0.000685567 15 1 0.001082167 0.010431806 -0.000962214 16 1 0.002349492 -0.001148793 -0.004044189 ------------------------------------------------------------------- Cartesian Forces: Max 0.096301521 RMS 0.029365679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079104194 RMS 0.014680793 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.00732 0.01275 0.01399 0.01816 Eigenvalues --- 0.01850 0.02548 0.02911 0.03493 0.04346 Eigenvalues --- 0.04786 0.05071 0.06169 0.07488 0.07884 Eigenvalues --- 0.09342 0.10250 0.11575 0.12084 0.13043 Eigenvalues --- 0.14274 0.16000 0.16127 0.17395 0.20533 Eigenvalues --- 0.21782 0.29188 0.29750 0.31390 0.32352 Eigenvalues --- 0.32560 0.32686 0.32821 0.32900 0.33049 Eigenvalues --- 0.33168 0.34829 0.34981 0.44163 0.56555 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.10981667D-02 EMin= 3.56678003D-03 Quartic linear search produced a step of 0.11187. Iteration 1 RMS(Cart)= 0.05737365 RMS(Int)= 0.00488001 Iteration 2 RMS(Cart)= 0.00394221 RMS(Int)= 0.00231043 Iteration 3 RMS(Cart)= 0.00003123 RMS(Int)= 0.00231021 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00231021 Iteration 1 RMS(Cart)= 0.00012940 RMS(Int)= 0.00004774 Iteration 2 RMS(Cart)= 0.00002922 RMS(Int)= 0.00005210 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00005461 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00005537 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00005558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.06455 0.00000 0.00000 0.00000 4.06291 R2 2.67043 0.04048 -0.01227 0.09761 0.08589 2.75632 R3 4.44099 -0.01600 0.01161 0.07220 0.08299 4.52398 R4 2.05949 0.00137 -0.00290 0.00013 -0.00277 2.05673 R5 2.01806 0.00925 -0.00564 0.01743 0.01179 2.02985 R6 2.65060 0.05403 -0.01859 0.12355 0.10485 2.75545 R7 2.03419 0.01179 -0.00433 0.01132 0.00690 2.04110 R8 1.99096 0.01650 -0.00720 0.03410 0.02690 2.01786 R9 4.15862 -0.07910 0.00000 0.00000 0.00000 4.15862 R10 1.99814 0.01399 -0.00667 0.02823 0.02156 2.01971 R11 2.04687 0.00466 -0.00337 0.00810 0.00473 2.05160 R12 2.68204 0.03228 -0.01150 0.07637 0.06486 2.74689 R13 2.04678 0.00178 -0.00384 0.00004 -0.00380 2.04298 R14 2.01735 0.00860 -0.00569 0.01561 0.00991 2.02727 R15 2.52782 0.00137 0.00014 0.00705 0.00759 2.53541 R16 2.05657 0.00837 -0.00004 0.02069 0.02065 2.07722 R17 2.05561 0.00845 -0.00011 0.02079 0.02069 2.07630 A1 2.07452 -0.00700 -0.01288 -0.04451 -0.05845 2.01607 A2 1.59649 0.00003 0.00354 0.00944 0.01421 1.61069 A3 1.80714 -0.00301 -0.00920 -0.05055 -0.05985 1.74730 A4 2.14349 -0.00990 -0.01339 -0.05195 -0.06502 2.07847 A5 2.00878 0.00412 0.00851 0.02744 0.03583 2.04461 A6 2.00253 0.00457 0.00522 0.03016 0.02916 2.03169 A7 1.91670 0.00562 0.00089 0.00849 0.00945 1.92615 A8 1.36620 -0.00678 -0.00869 -0.04682 -0.05518 1.31102 A9 1.92805 -0.00044 0.00568 0.01711 0.02075 1.94881 A10 1.95115 0.00101 0.00430 0.00954 0.01061 1.96176 A11 1.98927 -0.01607 -0.02713 -0.15012 -0.17539 1.81389 A12 2.04083 -0.01182 0.00933 0.02897 0.03639 2.07722 A13 2.00649 0.00795 0.00498 0.04284 0.03830 2.04479 A14 1.90793 -0.00015 0.00384 0.01957 0.02208 1.93001 A15 1.98162 0.00994 0.00310 -0.00199 -0.00073 1.98089 A16 2.00793 0.00189 0.00542 0.04261 0.04027 2.04820 A17 2.02888 0.00264 0.00847 0.03454 0.04091 2.06979 A18 1.92461 -0.01307 -0.02387 -0.12686 -0.14862 1.77599 A19 1.53007 -0.00408 0.00093 0.01520 0.01609 1.54616 A20 1.93667 0.00051 0.00571 0.01678 0.01871 1.95538 A21 2.01974 -0.00412 -0.01274 -0.03200 -0.04641 1.97333 A22 1.64373 0.00085 0.00074 -0.00163 0.00118 1.64491 A23 1.73630 -0.00362 -0.01404 -0.05833 -0.07207 1.66424 A24 2.04231 0.00375 0.01082 0.02363 0.03332 2.07563 A25 2.02646 0.00083 0.00668 0.02418 0.02396 2.05042 A26 1.93731 0.00081 0.00614 0.02292 0.02614 1.96346 A27 2.25647 -0.00126 0.00764 0.02093 0.02804 2.28451 A28 1.92447 0.00610 -0.00608 0.01395 0.00813 1.93260 A29 2.10224 -0.00483 -0.00156 -0.03487 -0.03618 2.06606 A30 2.24721 -0.00065 0.00706 0.02414 0.03132 2.27853 A31 1.92439 0.00667 -0.00613 0.01630 0.01009 1.93448 A32 2.11158 -0.00601 -0.00092 -0.04043 -0.04142 2.07017 D1 -0.19988 -0.00419 -0.01876 -0.07886 -0.09382 -0.29370 D2 -2.51201 -0.00143 0.00010 -0.00767 -0.00965 -2.52166 D3 1.89289 -0.00168 -0.01016 -0.05541 -0.06304 1.82985 D4 -0.41924 0.00108 0.00870 0.01579 0.02114 -0.39811 D5 -2.44478 -0.00249 -0.00418 -0.04133 -0.04546 -2.49024 D6 1.52627 0.00027 0.01468 0.02986 0.03871 1.56499 D7 0.04948 0.00031 0.00577 0.01374 0.01812 0.06760 D8 -3.09393 0.00073 0.00680 0.01867 0.02435 -3.06958 D9 0.59891 0.00437 -0.00224 -0.00658 -0.00786 0.59105 D10 -2.54451 0.00479 -0.00122 -0.00165 -0.00163 -2.54614 D11 -1.81607 0.00191 0.00244 0.01084 0.01406 -1.80201 D12 1.32371 0.00232 0.00347 0.01576 0.02029 1.34399 D13 2.20061 -0.00608 -0.01661 -0.07176 -0.09073 2.10988 D14 -0.94281 -0.00566 -0.01558 -0.06683 -0.08450 -1.02731 D15 0.25392 0.01099 0.02103 0.09784 0.12030 0.37422 D16 2.49435 0.00325 -0.00613 -0.04734 -0.05431 2.44004 D17 -1.48290 0.00894 0.01423 0.06215 0.07850 -1.40440 D18 -1.45297 -0.00797 0.00684 0.03444 0.04155 -1.41141 D19 0.78746 -0.01571 -0.02032 -0.11074 -0.13306 0.65440 D20 3.09339 -0.01002 0.00005 -0.00126 -0.00025 3.09315 D21 2.55742 -0.00387 -0.01101 -0.07096 -0.08410 2.47331 D22 -1.48534 -0.01161 -0.03817 -0.21614 -0.25872 -1.74405 D23 0.82060 -0.00592 -0.01781 -0.10666 -0.12591 0.69469 D24 -0.27127 -0.00630 -0.01847 -0.07552 -0.09089 -0.36216 D25 1.87085 -0.00300 -0.01002 -0.06136 -0.06935 1.80150 D26 -2.45552 -0.00253 -0.00572 -0.04679 -0.05219 -2.50771 D27 -2.55380 -0.00583 -0.00470 -0.01968 -0.02546 -2.57926 D28 -0.41168 -0.00252 0.00375 -0.00552 -0.00391 -0.41559 D29 1.54513 -0.00205 0.00805 0.00906 0.01324 1.55838 D30 1.78318 -0.00349 -0.00833 -0.03053 -0.03790 1.74528 D31 -2.35789 -0.00018 0.00013 -0.01637 -0.01635 -2.37425 D32 -0.40108 0.00029 0.00442 -0.00179 0.00080 -0.40028 D33 0.13130 0.00080 0.00557 0.01102 0.01646 0.14776 D34 -3.01249 0.00291 0.00664 0.01643 0.02297 -2.98952 D35 -1.78261 0.00003 0.00509 0.01961 0.02620 -1.75642 D36 1.35678 0.00213 0.00616 0.02502 0.03271 1.38949 D37 2.15741 -0.00669 -0.01994 -0.07441 -0.09643 2.06098 D38 -0.98638 -0.00459 -0.01887 -0.06899 -0.08992 -1.07630 D39 -0.04776 0.00368 -0.00188 0.01373 0.01150 -0.03627 D40 3.09582 0.00321 -0.00298 0.00828 0.00481 3.10063 D41 3.09622 0.00138 -0.00303 0.00778 0.00452 3.10074 D42 -0.04338 0.00091 -0.00413 0.00233 -0.00216 -0.04554 Item Value Threshold Converged? Maximum Force 0.050436 0.000450 NO RMS Force 0.009359 0.000300 NO Maximum Displacement 0.208468 0.001800 NO RMS Displacement 0.059013 0.001200 NO Predicted change in Energy=-2.023139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.956390 1.624018 -0.019557 2 6 0 -0.119996 -0.342332 0.217966 3 6 0 1.332976 -0.346643 0.095610 4 6 0 2.249889 1.620635 0.458849 5 6 0 1.316277 2.722825 0.296129 6 6 0 -0.013037 2.728366 0.114475 7 1 0 1.880679 -0.969916 0.769291 8 1 0 -0.563098 -0.397272 1.201460 9 1 0 -0.669263 -0.940722 -0.475173 10 1 0 -1.316498 1.397308 -1.021296 11 1 0 -1.747856 1.581153 0.705387 12 1 0 2.591752 1.367345 1.452707 13 1 0 3.019403 1.510453 -0.280457 14 1 0 1.842586 3.687160 0.332648 15 1 0 -0.531602 3.695048 0.052634 16 1 0 1.770719 -0.337316 -0.897843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150001 0.000000 3 C 3.022906 1.458121 0.000000 4 C 3.241776 3.086684 2.200649 0.000000 5 C 2.544022 3.385878 3.076055 1.453593 0.000000 6 C 1.458583 3.074302 3.356752 2.542930 1.341679 7 H 3.924250 2.168068 1.068782 2.635080 3.765470 8 H 2.393987 1.080101 2.195579 3.540666 3.753223 9 H 2.620672 1.067805 2.165106 3.994296 4.237789 10 H 1.088373 2.448210 3.362819 3.867793 3.228638 11 H 1.074151 2.566574 3.685071 4.005535 3.295424 12 H 3.850033 3.435280 2.522693 1.081101 2.191309 13 H 3.985962 3.679274 2.536585 1.072784 2.168625 14 H 3.494978 4.483490 4.072770 2.110059 1.099217 15 H 2.115377 4.061673 4.451265 3.493550 2.102181 16 H 3.472080 2.195418 1.085659 2.429772 3.316104 6 7 8 9 10 6 C 0.000000 7 H 4.206213 0.000000 8 H 3.354656 2.546907 0.000000 9 H 3.773662 2.837560 1.765703 0.000000 10 H 2.181903 4.362556 2.954450 2.486674 0.000000 11 H 2.162146 4.436023 2.358793 2.986124 1.789218 12 H 3.229267 2.536822 3.623544 4.436002 4.625581 13 H 3.291652 2.924191 4.320857 4.433106 4.400191 14 H 2.100052 4.677656 4.819205 5.327218 4.129939 15 H 1.098730 5.300432 4.250632 4.667751 2.654995 16 H 3.688492 1.786508 3.139645 2.548777 3.543313 11 12 13 14 15 11 H 0.000000 12 H 4.408673 0.000000 13 H 4.868639 1.790872 0.000000 14 H 4.179172 2.682783 2.549284 0.000000 15 H 2.524661 4.139293 4.182468 2.390656 0.000000 16 H 4.316392 3.017457 2.314006 4.209000 4.739625 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 -0.228298 -1.624707 -0.047428 2 6 0 1.666327 -0.623998 0.129998 3 6 0 1.568100 0.804569 -0.145072 4 6 0 -0.468233 1.605271 0.089620 5 6 0 -1.495855 0.580302 0.009850 6 6 0 -1.400886 -0.757405 -0.030435 7 1 0 2.134513 1.464399 0.476295 8 1 0 1.730803 -0.956845 1.155509 9 1 0 2.318604 -1.196421 -0.492156 10 1 0 0.046698 -2.069377 -1.001998 11 1 0 -0.144717 -2.330897 0.757624 12 1 0 -0.263113 2.066774 1.045508 13 1 0 -0.397289 2.299591 -0.725090 14 1 0 -2.496383 1.034260 -0.023952 15 1 0 -2.325776 -1.350140 -0.051702 16 1 0 1.549722 1.134461 -1.179233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1710515 3.3491278 1.9588934 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.1726530581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.002706 -0.000473 -0.008385 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.172634844810 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0083 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 0.029581462 -0.071721426 -0.005220919 2 6 -0.016539834 0.074219660 0.007369186 3 6 0.019363714 0.068789906 -0.002351733 4 6 -0.033580388 -0.072648643 -0.005328172 5 6 -0.004301040 -0.002167173 -0.000265542 6 6 0.004845438 -0.006075507 0.001374970 7 1 0.003646196 0.003831261 0.007707151 8 1 0.004483752 -0.003059540 0.004017871 9 1 -0.004112353 0.004572507 -0.009683319 10 1 0.002474634 0.003835754 0.000982843 11 1 0.000851683 -0.003426496 0.004970333 12 1 -0.002946699 0.002875244 0.000708619 13 1 0.000888113 -0.000288692 -0.004000372 14 1 -0.000804693 0.002174914 0.000954932 15 1 0.000967820 0.001719360 -0.001155159 16 1 -0.004817805 -0.002631131 -0.000080689 ------------------------------------------------------------------- Cartesian Forces: Max 0.074219660 RMS 0.022320664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077072411 RMS 0.011555959 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.80D-02 DEPred=-2.02D-02 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-01 DXNew= 8.4853D-01 1.7208D+00 Trust test= 8.90D-01 RLast= 5.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00378 0.00748 0.01315 0.01392 0.01792 Eigenvalues --- 0.01830 0.02652 0.02975 0.03658 0.04244 Eigenvalues --- 0.04892 0.05043 0.06119 0.07265 0.08494 Eigenvalues --- 0.09161 0.09492 0.11265 0.11548 0.12425 Eigenvalues --- 0.14165 0.15983 0.16002 0.17244 0.20161 Eigenvalues --- 0.21777 0.29215 0.29781 0.31448 0.32237 Eigenvalues --- 0.32494 0.32568 0.32820 0.32887 0.32971 Eigenvalues --- 0.33168 0.34854 0.34980 0.49735 0.58840 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.07570025D-03 EMin= 3.77911913D-03 Quartic linear search produced a step of 0.25736. Iteration 1 RMS(Cart)= 0.04966695 RMS(Int)= 0.00389406 Iteration 2 RMS(Cart)= 0.00330805 RMS(Int)= 0.00185673 Iteration 3 RMS(Cart)= 0.00001874 RMS(Int)= 0.00185663 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00185663 Iteration 1 RMS(Cart)= 0.00013463 RMS(Int)= 0.00004160 Iteration 2 RMS(Cart)= 0.00002477 RMS(Int)= 0.00004514 Iteration 3 RMS(Cart)= 0.00000647 RMS(Int)= 0.00004713 Iteration 4 RMS(Cart)= 0.00000174 RMS(Int)= 0.00004772 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00004789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.06450 0.00000 0.00000 0.00000 4.06291 R2 2.75632 -0.00629 0.02210 -0.02340 -0.00061 2.75571 R3 4.52398 -0.01494 0.02136 0.14909 0.16909 4.69307 R4 2.05673 -0.00252 -0.00071 -0.01186 -0.01257 2.04415 R5 2.02985 0.00286 0.00303 0.00491 0.00795 2.03780 R6 2.75545 -0.01048 0.02698 -0.06626 -0.03937 2.71608 R7 2.04110 0.00537 0.00178 -0.00568 -0.00256 2.03854 R8 2.01786 0.00584 0.00692 0.01405 0.02097 2.03883 R9 4.15862 -0.07707 0.00000 0.00000 0.00000 4.15862 R10 2.01971 0.00449 0.00555 0.00974 0.01529 2.03499 R11 2.05160 -0.00189 0.00122 -0.00976 -0.00854 2.04306 R12 2.74689 -0.00456 0.01669 -0.01737 -0.00054 2.74635 R13 2.04298 -0.00095 -0.00098 -0.00719 -0.00817 2.03481 R14 2.02727 0.00342 0.00255 0.00687 0.00942 2.03669 R15 2.53541 -0.01123 0.00195 -0.01577 -0.01321 2.52219 R16 2.07722 0.00155 0.00531 0.00559 0.01091 2.08813 R17 2.07630 0.00112 0.00532 0.00411 0.00943 2.08573 A1 2.01607 0.00036 -0.01504 -0.01351 -0.03037 1.98570 A2 1.61069 -0.00003 0.00366 0.01971 0.02480 1.63549 A3 1.74730 -0.00191 -0.01540 -0.04266 -0.05822 1.68908 A4 2.07847 -0.00508 -0.01673 -0.04152 -0.05696 2.02151 A5 2.04461 0.00038 0.00922 0.00240 0.01200 2.05661 A6 2.03169 -0.00064 0.00750 -0.00095 0.00241 2.03410 A7 1.92615 0.00595 0.00243 0.02670 0.02722 1.95337 A8 1.31102 -0.00311 -0.01420 -0.02133 -0.03539 1.27563 A9 1.94881 0.00161 0.00534 0.02990 0.03477 1.98357 A10 1.96176 -0.00138 0.00273 -0.00727 -0.00862 1.95314 A11 1.81389 -0.00740 -0.04514 -0.10588 -0.15118 1.66271 A12 2.07722 -0.01684 0.00937 -0.01120 -0.00151 2.07571 A13 2.04479 0.00259 0.00986 -0.00143 -0.00043 2.04437 A14 1.93001 0.00610 0.00568 0.04231 0.05055 1.98056 A15 1.98089 0.00833 -0.00019 -0.00978 -0.01242 1.96846 A16 2.04820 -0.00254 0.01037 -0.00020 0.00343 2.05163 A17 2.06979 -0.00031 0.01053 0.00049 0.01008 2.07987 A18 1.77599 -0.00588 -0.03825 -0.08681 -0.12465 1.65134 A19 1.54616 -0.00171 0.00414 0.05697 0.06118 1.60734 A20 1.95538 0.00229 0.00482 0.03271 0.03849 1.99388 A21 1.97333 -0.00058 -0.01194 -0.01211 -0.02617 1.94716 A22 1.64491 0.00126 0.00030 0.01924 0.02020 1.66512 A23 1.66424 0.00013 -0.01855 -0.01210 -0.03013 1.63411 A24 2.07563 0.00096 0.00857 -0.01164 -0.00280 2.07283 A25 2.05042 -0.00303 0.00617 -0.00774 -0.00372 2.04669 A26 1.96346 0.00184 0.00673 0.02618 0.03240 1.99585 A27 2.28451 -0.00500 0.00722 -0.00101 0.00584 2.29035 A28 1.93260 0.00417 0.00209 0.01104 0.01332 1.94592 A29 2.06606 0.00083 -0.00931 -0.01002 -0.01915 2.04691 A30 2.27853 -0.00402 0.00806 0.00484 0.01317 2.29170 A31 1.93448 0.00358 0.00260 0.00718 0.00964 1.94412 A32 2.07017 0.00044 -0.01066 -0.01202 -0.02282 2.04735 D1 -0.29370 -0.00348 -0.02415 -0.09093 -0.11291 -0.40661 D2 -2.52166 -0.00059 -0.00248 -0.00916 -0.01518 -2.53684 D3 1.82985 -0.00293 -0.01622 -0.08121 -0.09543 1.73442 D4 -0.39811 -0.00004 0.00544 0.00055 0.00230 -0.39581 D5 -2.49024 -0.00151 -0.01170 -0.05150 -0.06251 -2.55275 D6 1.56499 0.00138 0.00996 0.03027 0.03522 1.60020 D7 0.06760 0.00033 0.00466 0.01258 0.01677 0.08437 D8 -3.06958 0.00037 0.00627 0.01193 0.01804 -3.05155 D9 0.59105 0.00407 -0.00202 -0.01098 -0.01413 0.57691 D10 -2.54614 0.00411 -0.00042 -0.01163 -0.01286 -2.55900 D11 -1.80201 -0.00012 0.00362 -0.00543 -0.00222 -1.80422 D12 1.34399 -0.00008 0.00522 -0.00607 -0.00095 1.34305 D13 2.10988 -0.00250 -0.02335 -0.05731 -0.08195 2.02793 D14 -1.02731 -0.00246 -0.02175 -0.05795 -0.08068 -1.10799 D15 0.37422 0.00850 0.03096 0.10681 0.13723 0.51146 D16 2.44004 0.00536 -0.01398 -0.01997 -0.03464 2.40540 D17 -1.40440 0.00544 0.02020 0.04060 0.06145 -1.34295 D18 -1.41141 -0.00926 0.01069 0.01298 0.02264 -1.38878 D19 0.65440 -0.01240 -0.03424 -0.11380 -0.14923 0.50517 D20 3.09315 -0.01232 -0.00006 -0.05323 -0.05315 3.04000 D21 2.47331 -0.00075 -0.02164 -0.04502 -0.06824 2.40508 D22 -1.74405 -0.00389 -0.06658 -0.17180 -0.24011 -1.98416 D23 0.69469 -0.00381 -0.03240 -0.11123 -0.14403 0.55066 D24 -0.36216 -0.00534 -0.02339 -0.08687 -0.10817 -0.47033 D25 1.80150 -0.00374 -0.01785 -0.09398 -0.11012 1.69138 D26 -2.50771 -0.00170 -0.01343 -0.06638 -0.07870 -2.58641 D27 -2.57926 -0.00297 -0.00655 -0.01996 -0.02899 -2.60825 D28 -0.41559 -0.00138 -0.00101 -0.02707 -0.03094 -0.44653 D29 1.55838 0.00067 0.00341 0.00053 0.00048 1.55886 D30 1.74528 -0.00461 -0.00975 -0.06060 -0.06923 1.67605 D31 -2.37425 -0.00301 -0.00421 -0.06770 -0.07117 -2.44542 D32 -0.40028 -0.00097 0.00021 -0.04011 -0.03975 -0.44003 D33 0.14776 -0.00034 0.00424 0.00720 0.01103 0.15879 D34 -2.98952 0.00143 0.00591 0.00227 0.00749 -2.98203 D35 -1.75642 -0.00219 0.00674 -0.00168 0.00550 -1.75092 D36 1.38949 -0.00041 0.00842 -0.00662 0.00195 1.39144 D37 2.06098 -0.00250 -0.02482 -0.02192 -0.04736 2.01362 D38 -1.07630 -0.00073 -0.02314 -0.02685 -0.05091 -1.12720 D39 -0.03627 0.00307 0.00296 0.01872 0.02082 -0.01544 D40 3.10063 0.00303 0.00124 0.01945 0.01957 3.12020 D41 3.10074 0.00119 0.00116 0.02401 0.02461 3.12535 D42 -0.04554 0.00115 -0.00056 0.02474 0.02335 -0.02219 Item Value Threshold Converged? Maximum Force 0.014144 0.000450 NO RMS Force 0.002771 0.000300 NO Maximum Displacement 0.205560 0.001800 NO RMS Displacement 0.051302 0.001200 NO Predicted change in Energy=-5.582536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959416 1.614292 -0.055804 2 6 0 -0.106059 -0.332297 0.268352 3 6 0 1.315048 -0.337386 0.053361 4 6 0 2.249803 1.606746 0.488604 5 6 0 1.312242 2.702483 0.308505 6 6 0 -0.004778 2.706680 0.092099 7 1 0 1.922828 -0.884538 0.753990 8 1 0 -0.481865 -0.427370 1.275045 9 1 0 -0.716813 -0.831944 -0.467423 10 1 0 -1.302575 1.374984 -1.053346 11 1 0 -1.729612 1.542308 0.695507 12 1 0 2.559890 1.348926 1.487015 13 1 0 3.015112 1.483607 -0.260210 14 1 0 1.818909 3.682688 0.367560 15 1 0 -0.500990 3.689014 0.008454 16 1 0 1.694819 -0.338081 -0.958881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150001 0.000000 3 C 2.999025 1.437286 0.000000 4 C 3.255076 3.059164 2.200649 0.000000 5 C 2.545055 3.350086 3.050559 1.453305 0.000000 6 C 1.458259 3.045768 3.318099 2.539725 1.334687 7 H 3.899647 2.158054 1.076871 2.526626 3.665787 8 H 2.483465 1.078749 2.174742 3.495444 3.734836 9 H 2.492461 1.078904 2.155055 3.957526 4.148651 10 H 1.081720 2.468469 3.317975 3.879525 3.233289 11 H 1.078357 2.516452 3.635321 3.985312 3.278514 12 H 3.851781 3.379191 2.539418 1.076778 2.185779 13 H 3.981926 3.649465 2.510889 1.077768 2.169992 14 H 3.489496 4.453700 4.063692 2.123642 1.104989 15 H 2.125736 4.049007 4.417229 3.483281 2.085926 16 H 3.416470 2.179288 1.081139 2.487081 3.316272 6 7 8 9 10 6 C 0.000000 7 H 4.129238 0.000000 8 H 3.383673 2.502608 0.000000 9 H 3.652660 2.909007 1.804183 0.000000 10 H 2.183973 4.333027 3.056705 2.357319 0.000000 11 H 2.166776 4.385581 2.402576 2.831121 1.807995 12 H 3.219752 2.435474 3.528800 4.394634 4.623066 13 H 3.277158 2.798177 4.270561 4.396815 4.391273 14 H 2.086696 4.584723 4.796839 5.244901 4.133779 15 H 1.103723 5.229541 4.306883 4.551055 2.669212 16 H 3.641944 1.812327 3.120312 2.510259 3.453676 11 12 13 14 15 11 H 0.000000 12 H 4.366201 0.000000 13 H 4.840377 1.810570 0.000000 14 H 4.157015 2.692337 2.580883 0.000000 15 H 2.567080 4.126880 4.159204 2.347537 0.000000 16 H 4.242593 3.094632 2.355814 4.235732 4.687729 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 -0.204048 -1.634126 -0.059992 2 6 0 1.656363 -0.584255 0.183202 3 6 0 1.546542 0.796991 -0.198756 4 6 0 -0.478315 1.605427 0.099976 5 6 0 -1.487130 0.562385 0.019662 6 6 0 -1.375823 -0.766357 -0.039037 7 1 0 2.025303 1.527524 0.431133 8 1 0 1.760866 -0.829909 1.228397 9 1 0 2.221455 -1.231721 -0.469095 10 1 0 0.084853 -2.069933 -1.006949 11 1 0 -0.083831 -2.301895 0.778152 12 1 0 -0.269203 2.051416 1.057481 13 1 0 -0.403789 2.285452 -0.732848 14 1 0 -2.507534 0.986192 0.006837 15 1 0 -2.310884 -1.351675 -0.074618 16 1 0 1.537232 1.054163 -1.248821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1738568 3.4025532 1.9906909 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5500677597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.004649 -0.000535 -0.005491 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.166459062343 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0080 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 0.033150994 -0.069088797 0.008534842 2 6 -0.029749307 0.069881649 -0.007082251 3 6 0.032124272 0.065529563 0.009581560 4 6 -0.035106441 -0.067880950 -0.014614478 5 6 0.006257659 0.000386727 0.001753388 6 6 -0.006723759 -0.002319187 -0.001011355 7 1 0.001974272 0.001188962 0.001772917 8 1 0.001400675 -0.001117719 0.001528875 9 1 -0.001708970 0.001260230 -0.001831244 10 1 0.001127542 0.003328423 -0.000172702 11 1 0.000558822 -0.000719429 0.001429660 12 1 -0.001437527 0.001836436 0.001083738 13 1 0.000496363 0.001024166 -0.000513760 14 1 -0.000003173 -0.000758250 0.000589178 15 1 -0.000212643 -0.000601899 -0.001028286 16 1 -0.002148778 -0.001949925 -0.000020081 ------------------------------------------------------------------- Cartesian Forces: Max 0.069881649 RMS 0.022072596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073039549 RMS 0.010552760 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.18D-03 DEPred=-5.58D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 1.4270D+00 1.6926D+00 Trust test= 1.11D+00 RLast= 5.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00401 0.00761 0.01335 0.01388 0.01720 Eigenvalues --- 0.01796 0.02353 0.03352 0.03688 0.04211 Eigenvalues --- 0.05031 0.05281 0.06239 0.07117 0.08594 Eigenvalues --- 0.08895 0.08952 0.11088 0.11159 0.12003 Eigenvalues --- 0.13680 0.16000 0.16148 0.17225 0.19700 Eigenvalues --- 0.21774 0.29023 0.30582 0.31405 0.31958 Eigenvalues --- 0.32432 0.32575 0.32822 0.32876 0.32939 Eigenvalues --- 0.33172 0.34888 0.34984 0.49189 0.59715 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.21108270D-03 EMin= 4.00576940D-03 Quartic linear search produced a step of 0.36043. Iteration 1 RMS(Cart)= 0.04085959 RMS(Int)= 0.00149386 Iteration 2 RMS(Cart)= 0.00129027 RMS(Int)= 0.00110005 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00110005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110005 Iteration 1 RMS(Cart)= 0.00008628 RMS(Int)= 0.00001505 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00001563 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00001583 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.05929 0.00000 0.00000 0.00000 4.06291 R2 2.75571 -0.00698 -0.00022 -0.01383 -0.01349 2.74222 R3 4.69307 -0.01583 0.06094 0.03317 0.09331 4.78638 R4 2.04415 -0.00093 -0.00453 -0.00148 -0.00602 2.03814 R5 2.03780 0.00064 0.00286 0.00118 0.00404 2.04184 R6 2.71608 0.00309 -0.01419 0.01415 -0.00027 2.71581 R7 2.03854 0.00676 -0.00092 0.00204 0.00224 2.04078 R8 2.03883 0.00163 0.00756 0.00322 0.01078 2.04961 R9 4.15862 -0.07304 0.00000 0.00000 0.00000 4.15862 R10 2.03499 0.00166 0.00551 0.00428 0.00979 2.04478 R11 2.04306 -0.00073 -0.00308 -0.00099 -0.00406 2.03899 R12 2.74635 -0.00514 -0.00020 -0.00702 -0.00684 2.73951 R13 2.03481 0.00015 -0.00294 0.00181 -0.00113 2.03368 R14 2.03669 0.00059 0.00339 0.00047 0.00387 2.04056 R15 2.52219 -0.00045 -0.00476 0.01088 0.00684 2.52904 R16 2.08813 -0.00064 0.00393 -0.00332 0.00061 2.08873 R17 2.08573 -0.00036 0.00340 -0.00190 0.00150 2.08723 A1 1.98570 0.00206 -0.01095 0.01356 0.00113 1.98684 A2 1.63549 0.00010 0.00894 0.00935 0.01934 1.65483 A3 1.68908 -0.00088 -0.02098 -0.00684 -0.02790 1.66118 A4 2.02151 -0.00130 -0.02053 -0.00477 -0.02506 1.99645 A5 2.05661 -0.00082 0.00433 -0.01307 -0.00827 2.04834 A6 2.03410 -0.00100 0.00087 -0.00389 -0.00442 2.02968 A7 1.95337 0.00404 0.00981 0.02033 0.02887 1.98224 A8 1.27563 -0.00204 -0.01275 0.00278 -0.00959 1.26604 A9 1.98357 0.00104 0.01253 0.00702 0.01965 2.00323 A10 1.95314 -0.00238 -0.00311 -0.01322 -0.01948 1.93366 A11 1.66271 -0.00404 -0.05449 -0.00794 -0.06191 1.60080 A12 2.07571 -0.01365 -0.00055 -0.00245 -0.00208 2.07363 A13 2.04437 0.00218 -0.00015 0.00513 0.00075 2.04512 A14 1.98056 0.00426 0.01822 -0.00050 0.01945 2.00000 A15 1.96846 0.00721 -0.00448 -0.02170 -0.02856 1.93991 A16 2.05163 -0.00182 0.00124 0.00476 0.00223 2.05386 A17 2.07987 -0.00023 0.00363 -0.00140 0.00264 2.08251 A18 1.65134 -0.00352 -0.04493 -0.01330 -0.05768 1.59366 A19 1.60734 -0.00198 0.02205 0.03098 0.05321 1.66055 A20 1.99388 0.00088 0.01387 -0.00030 0.01494 2.00882 A21 1.94716 0.00132 -0.00943 0.01367 0.00243 1.94960 A22 1.66512 0.00044 0.00728 0.00703 0.01475 1.67987 A23 1.63411 0.00026 -0.01086 0.01398 0.00383 1.63794 A24 2.07283 0.00035 -0.00101 -0.01889 -0.01941 2.05342 A25 2.04669 -0.00248 -0.00134 -0.00475 -0.00654 2.04015 A26 1.99585 0.00101 0.01168 0.00389 0.01535 2.01120 A27 2.29035 -0.00550 0.00210 -0.01156 -0.00974 2.28061 A28 1.94592 0.00229 0.00480 -0.00025 0.00469 1.95061 A29 2.04691 0.00321 -0.00690 0.01181 0.00505 2.05197 A30 2.29170 -0.00489 0.00475 -0.01025 -0.00560 2.28610 A31 1.94412 0.00180 0.00348 -0.00211 0.00142 1.94554 A32 2.04735 0.00309 -0.00822 0.01238 0.00420 2.05154 D1 -0.40661 -0.00111 -0.04069 -0.04105 -0.08135 -0.48796 D2 -2.53684 -0.00058 -0.00547 -0.03788 -0.04570 -2.58254 D3 1.73442 -0.00126 -0.03440 -0.04592 -0.07941 1.65501 D4 -0.39581 -0.00073 0.00083 -0.04276 -0.04376 -0.43957 D5 -2.55275 -0.00029 -0.02253 -0.03816 -0.06023 -2.61297 D6 1.60020 0.00024 0.01269 -0.03500 -0.02457 1.57563 D7 0.08437 0.00046 0.00604 -0.00484 0.00132 0.08569 D8 -3.05155 0.00035 0.00650 -0.00963 -0.00280 -3.05435 D9 0.57691 0.00355 -0.00509 -0.00628 -0.01269 0.56423 D10 -2.55900 0.00344 -0.00464 -0.01106 -0.01681 -2.57581 D11 -1.80422 -0.00059 -0.00080 -0.01816 -0.01927 -1.82349 D12 1.34305 -0.00070 -0.00034 -0.02294 -0.02339 1.31965 D13 2.02793 0.00011 -0.02954 -0.00674 -0.03689 1.99104 D14 -1.10799 0.00000 -0.02908 -0.01152 -0.04101 -1.14900 D15 0.51146 0.00681 0.04946 0.05244 0.10032 0.61178 D16 2.40540 0.00614 -0.01248 0.02328 0.00985 2.41526 D17 -1.34295 0.00442 0.02215 0.02849 0.05030 -1.29265 D18 -1.38878 -0.00832 0.00816 0.03978 0.04696 -1.34182 D19 0.50517 -0.00899 -0.05379 0.01063 -0.04351 0.46166 D20 3.04000 -0.01070 -0.01916 0.01583 -0.00306 3.03693 D21 2.40508 0.00136 -0.02460 0.03647 0.01061 2.41568 D22 -1.98416 0.00069 -0.08654 0.00732 -0.07986 -2.06402 D23 0.55066 -0.00102 -0.05191 0.01253 -0.03941 0.51125 D24 -0.47033 -0.00364 -0.03899 -0.05506 -0.09306 -0.56340 D25 1.69138 -0.00250 -0.03969 -0.06762 -0.10630 1.58509 D26 -2.58641 -0.00140 -0.02836 -0.06102 -0.08842 -2.67483 D27 -2.60825 -0.00225 -0.01045 -0.04531 -0.05767 -2.66591 D28 -0.44653 -0.00111 -0.01115 -0.05788 -0.07090 -0.51743 D29 1.55886 -0.00001 0.00017 -0.05128 -0.05302 1.50583 D30 1.67605 -0.00265 -0.02495 -0.04725 -0.07189 1.60416 D31 -2.44542 -0.00152 -0.02565 -0.05981 -0.08512 -2.53054 D32 -0.44003 -0.00041 -0.01433 -0.05321 -0.06725 -0.50728 D33 0.15879 -0.00018 0.00398 0.01396 0.01760 0.17639 D34 -2.98203 0.00134 0.00270 0.01127 0.01350 -2.96854 D35 -1.75092 -0.00192 0.00198 0.00657 0.00874 -1.74218 D36 1.39144 -0.00039 0.00070 0.00388 0.00464 1.39607 D37 2.01362 -0.00039 -0.01707 0.03778 0.02031 2.03393 D38 -1.12720 0.00114 -0.01835 0.03510 0.01621 -1.11100 D39 -0.01544 0.00306 0.00751 0.01486 0.02188 0.00644 D40 3.12020 0.00318 0.00705 0.01983 0.02620 -3.13679 D41 3.12535 0.00146 0.00887 0.01767 0.02618 -3.13166 D42 -0.02219 0.00158 0.00842 0.02264 0.03049 0.00830 Item Value Threshold Converged? Maximum Force 0.004784 0.000450 NO RMS Force 0.001167 0.000300 NO Maximum Displacement 0.124789 0.001800 NO RMS Displacement 0.041070 0.001200 NO Predicted change in Energy=-1.105945D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947276 1.608852 -0.074467 2 6 0 -0.098591 -0.329861 0.304510 3 6 0 1.308067 -0.337335 0.010162 4 6 0 2.234170 1.595279 0.510354 5 6 0 1.312262 2.697360 0.317745 6 6 0 -0.003463 2.701204 0.072953 7 1 0 1.962618 -0.857038 0.697412 8 1 0 -0.415830 -0.429473 1.331980 9 1 0 -0.758557 -0.796257 -0.418879 10 1 0 -1.276722 1.369787 -1.073243 11 1 0 -1.711604 1.530925 0.685272 12 1 0 2.501963 1.338866 1.520651 13 1 0 3.024876 1.487130 -0.217031 14 1 0 1.820704 3.675578 0.397034 15 1 0 -0.498615 3.681711 -0.042738 16 1 0 1.632537 -0.336618 -1.018883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150000 0.000000 3 C 2.980165 1.437145 0.000000 4 C 3.234780 3.031552 2.200649 0.000000 5 C 2.538542 3.339873 3.050246 1.449688 0.000000 6 C 1.451120 3.041386 3.310103 2.534047 1.338309 7 H 3.891516 2.163532 1.082053 2.474386 3.633298 8 H 2.532844 1.079934 2.174284 3.434703 3.713766 9 H 2.436963 1.084607 2.160005 3.941996 4.127501 10 H 1.078536 2.484955 3.281642 3.858107 3.224924 11 H 1.080496 2.491850 3.614496 3.950173 3.261811 12 H 3.809796 3.320622 2.552766 1.076178 2.169764 13 H 3.976573 3.650960 2.515497 1.079815 2.164183 14 H 3.486457 4.442499 4.063981 2.124015 1.105310 15 H 2.121095 4.046395 4.406771 3.482416 2.092408 16 H 3.366335 2.179041 1.078988 2.536288 3.330792 6 7 8 9 10 6 C 0.000000 7 H 4.112969 0.000000 8 H 3.399461 2.498500 0.000000 9 H 3.611690 2.941869 1.821401 0.000000 10 H 2.169706 4.311298 3.124672 2.321300 0.000000 11 H 2.159221 4.382056 2.437298 2.746493 1.818643 12 H 3.198274 2.406368 3.417036 4.353334 4.583416 13 H 3.275500 2.731249 4.232169 4.423682 4.387552 14 H 2.093327 4.544774 4.767353 5.226434 4.131880 15 H 1.104515 5.215911 4.335728 4.501250 2.648090 16 H 3.618973 1.823584 3.119453 2.507709 3.373212 11 12 13 14 15 11 H 0.000000 12 H 4.299871 0.000000 13 H 4.821857 1.820703 0.000000 14 H 4.142441 2.680830 2.572238 0.000000 15 H 2.574339 4.115407 4.154702 2.360652 0.000000 16 H 4.192271 3.164235 2.430562 4.258867 4.652057 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 -0.211507 -1.623051 -0.066149 2 6 0 1.646447 -0.580676 0.223616 3 6 0 1.549760 0.774263 -0.245614 4 6 0 -0.459453 1.597230 0.113055 5 6 0 -1.481656 0.572935 0.026377 6 6 0 -1.377292 -0.759075 -0.050626 7 1 0 2.002192 1.549098 0.359179 8 1 0 1.749272 -0.758160 1.283892 9 1 0 2.178041 -1.286135 -0.405754 10 1 0 0.073316 -2.054289 -1.012801 11 1 0 -0.089699 -2.277828 0.784675 12 1 0 -0.245836 2.008754 1.084228 13 1 0 -0.398536 2.297085 -0.707003 14 1 0 -2.498148 1.007032 0.030426 15 1 0 -2.313363 -1.341972 -0.113497 16 1 0 1.544970 0.966649 -1.307301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2033979 3.4074525 2.0107648 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.7324207275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002686 -0.000152 0.003107 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.165126839454 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0079 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 0.029862413 -0.070518860 0.014109544 2 6 -0.029122362 0.067857498 -0.013913112 3 6 0.031422180 0.064627950 0.017082200 4 6 -0.032016458 -0.066335164 -0.017753602 5 6 -0.000204922 0.002806893 0.000401666 6 6 0.000830052 0.002496183 0.000036907 7 1 0.000091444 -0.000037994 -0.001246275 8 1 0.000571430 0.000252724 -0.000416151 9 1 0.000238667 -0.000391145 0.001580092 10 1 -0.000258210 0.001740511 -0.001011222 11 1 -0.000059779 -0.000244565 -0.000127645 12 1 -0.000473517 -0.000101547 0.000897859 13 1 0.000178030 0.000449481 0.000787759 14 1 -0.000510082 -0.001094996 -0.000353586 15 1 0.000487212 -0.000713262 -0.000376691 16 1 -0.001036097 -0.000793708 0.000302257 ------------------------------------------------------------------- Cartesian Forces: Max 0.070518860 RMS 0.021859781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072006114 RMS 0.010252501 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.33D-03 DEPred=-1.11D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 2.4000D+00 1.1051D+00 Trust test= 1.20D+00 RLast= 3.68D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00305 0.00764 0.01336 0.01365 0.01782 Eigenvalues --- 0.01868 0.02419 0.03560 0.03786 0.04223 Eigenvalues --- 0.05086 0.05237 0.06353 0.07090 0.08420 Eigenvalues --- 0.08606 0.08850 0.10832 0.10998 0.11913 Eigenvalues --- 0.13489 0.16000 0.16157 0.16943 0.19073 Eigenvalues --- 0.21753 0.28792 0.30845 0.31520 0.32334 Eigenvalues --- 0.32558 0.32753 0.32825 0.32865 0.33169 Eigenvalues --- 0.33780 0.34977 0.35119 0.49832 0.59986 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.39365291D-04 EMin= 3.05160246D-03 Quartic linear search produced a step of 0.35058. Iteration 1 RMS(Cart)= 0.04885706 RMS(Int)= 0.00148257 Iteration 2 RMS(Cart)= 0.00164387 RMS(Int)= 0.00072629 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00072629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072629 Iteration 1 RMS(Cart)= 0.00009121 RMS(Int)= 0.00002217 Iteration 2 RMS(Cart)= 0.00001116 RMS(Int)= 0.00002364 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00002440 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00002462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.05712 0.00000 0.00000 0.00000 4.06291 R2 2.74222 -0.00084 -0.00473 0.00829 0.00408 2.74630 R3 4.78638 -0.01660 0.03271 0.01658 0.04913 4.83551 R4 2.03814 0.00063 -0.00211 0.00248 0.00038 2.03851 R5 2.04184 -0.00003 0.00142 0.00093 0.00235 2.04419 R6 2.71581 0.00195 -0.00009 -0.00658 -0.00704 2.70877 R7 2.04078 0.00671 0.00079 -0.00208 -0.00072 2.04006 R8 2.04961 -0.00103 0.00378 -0.00231 0.00147 2.05108 R9 4.15862 -0.07201 0.00000 0.00000 0.00000 4.15862 R10 2.04478 -0.00072 0.00343 -0.00137 0.00207 2.04685 R11 2.03899 -0.00060 -0.00142 -0.00220 -0.00362 2.03537 R12 2.73951 -0.00137 -0.00240 0.00628 0.00441 2.74392 R13 2.03368 0.00075 -0.00040 0.00321 0.00281 2.03649 R14 2.04056 -0.00045 0.00136 -0.00067 0.00068 2.04124 R15 2.52904 -0.00468 0.00240 -0.00244 0.00079 2.52983 R16 2.08873 -0.00123 0.00021 -0.00411 -0.00390 2.08484 R17 2.08723 -0.00081 0.00052 -0.00260 -0.00208 2.08515 A1 1.98684 0.00137 0.00040 0.00592 0.00519 1.99203 A2 1.65483 0.00013 0.00678 0.00766 0.01518 1.67001 A3 1.66118 -0.00049 -0.00978 -0.00610 -0.01587 1.64530 A4 1.99645 -0.00093 -0.00879 -0.01040 -0.01980 1.97664 A5 2.04834 -0.00061 -0.00290 -0.00771 -0.01028 2.03806 A6 2.02968 -0.00014 -0.00155 0.00215 0.00047 2.03015 A7 1.98224 0.00297 0.01012 0.01705 0.02671 2.00895 A8 1.26604 -0.00137 -0.00336 0.00368 0.00098 1.26703 A9 2.00323 0.00008 0.00689 0.00074 0.00770 2.01093 A10 1.93366 -0.00233 -0.00683 -0.01261 -0.02191 1.91175 A11 1.60080 -0.00306 -0.02170 0.00416 -0.01598 1.58482 A12 2.07363 -0.01230 -0.00073 -0.00188 -0.00179 2.07184 A13 2.04512 0.00214 0.00026 0.00507 0.00425 2.04937 A14 2.00000 0.00325 0.00682 -0.00405 0.00312 2.00312 A15 1.93991 0.00785 -0.01001 -0.02140 -0.03394 1.90596 A16 2.05386 -0.00166 0.00078 0.00558 0.00491 2.05877 A17 2.08251 -0.00027 0.00092 -0.00345 -0.00151 2.08100 A18 1.59366 -0.00286 -0.02022 -0.00155 -0.02034 1.57332 A19 1.66055 -0.00273 0.01866 0.02253 0.04151 1.70206 A20 2.00882 0.00050 0.00524 -0.00139 0.00417 2.01298 A21 1.94960 0.00099 0.00085 0.00414 0.00305 1.95265 A22 1.67987 -0.00032 0.00517 -0.00105 0.00458 1.68445 A23 1.63794 -0.00004 0.00134 0.00514 0.00743 1.64537 A24 2.05342 0.00111 -0.00681 -0.00549 -0.01176 2.04166 A25 2.04015 -0.00168 -0.00229 -0.00032 -0.00270 2.03745 A26 2.01120 0.00014 0.00538 0.00102 0.00614 2.01734 A27 2.28061 -0.00509 -0.00342 -0.01020 -0.01402 2.26659 A28 1.95061 0.00254 0.00164 0.00601 0.00785 1.95846 A29 2.05197 0.00255 0.00177 0.00420 0.00617 2.05814 A30 2.28610 -0.00496 -0.00196 -0.00974 -0.01212 2.27398 A31 1.94554 0.00252 0.00050 0.00625 0.00696 1.95250 A32 2.05154 0.00244 0.00147 0.00348 0.00516 2.05671 D1 -0.48796 0.00022 -0.02852 -0.03583 -0.06465 -0.55261 D2 -2.58254 -0.00015 -0.01602 -0.04010 -0.05717 -2.63971 D3 1.65501 0.00011 -0.02784 -0.03805 -0.06564 1.58937 D4 -0.43957 -0.00026 -0.01534 -0.04232 -0.05816 -0.49773 D5 -2.61297 0.00014 -0.02111 -0.03705 -0.05802 -2.67099 D6 1.57563 -0.00023 -0.00862 -0.04132 -0.05054 1.52509 D7 0.08569 0.00062 0.00046 -0.01866 -0.01785 0.06784 D8 -3.05435 0.00043 -0.00098 -0.01821 -0.01879 -3.07314 D9 0.56423 0.00291 -0.00445 -0.02179 -0.02719 0.53703 D10 -2.57581 0.00271 -0.00589 -0.02134 -0.02813 -2.60394 D11 -1.82349 -0.00011 -0.00676 -0.02778 -0.03450 -1.85799 D12 1.31965 -0.00031 -0.00820 -0.02733 -0.03543 1.28422 D13 1.99104 0.00083 -0.01293 -0.02113 -0.03446 1.95659 D14 -1.14900 0.00064 -0.01438 -0.02068 -0.03539 -1.18439 D15 0.61178 0.00659 0.03517 0.06295 0.09633 0.70811 D16 2.41526 0.00711 0.00345 0.05045 0.05268 2.46794 D17 -1.29265 0.00458 0.01763 0.05142 0.06839 -1.22427 D18 -1.34182 -0.00787 0.01646 0.06009 0.07598 -1.26584 D19 0.46166 -0.00735 -0.01525 0.04759 0.03233 0.49399 D20 3.03693 -0.00988 -0.00107 0.04856 0.04804 3.08497 D21 2.41568 0.00246 0.00372 0.06289 0.06543 2.48111 D22 -2.06402 0.00299 -0.02800 0.05039 0.02178 -2.04224 D23 0.51125 0.00045 -0.01382 0.05136 0.03749 0.54874 D24 -0.56340 -0.00309 -0.03263 -0.07813 -0.11044 -0.67383 D25 1.58509 -0.00160 -0.03726 -0.08337 -0.12020 1.46488 D26 -2.67483 -0.00150 -0.03100 -0.08168 -0.11217 -2.78700 D27 -2.66591 -0.00193 -0.02022 -0.07812 -0.09925 -2.76516 D28 -0.51743 -0.00044 -0.02486 -0.08336 -0.10902 -0.62645 D29 1.50583 -0.00034 -0.01859 -0.08167 -0.10098 1.40485 D30 1.60416 -0.00192 -0.02520 -0.07808 -0.10361 1.50055 D31 -2.53054 -0.00044 -0.02984 -0.08332 -0.11338 -2.64392 D32 -0.50728 -0.00034 -0.02358 -0.08163 -0.10534 -0.61262 D33 0.17639 -0.00004 0.00617 0.03402 0.03978 0.21618 D34 -2.96854 0.00146 0.00473 0.03794 0.04232 -2.92622 D35 -1.74218 -0.00101 0.00306 0.03583 0.03900 -1.70319 D36 1.39607 0.00048 0.00163 0.03976 0.04153 1.43760 D37 2.03393 -0.00040 0.00712 0.04297 0.04956 2.08348 D38 -1.11100 0.00110 0.00568 0.04690 0.05209 -1.05891 D39 0.00644 0.00267 0.00767 0.01099 0.01840 0.02483 D40 -3.13679 0.00287 0.00918 0.01052 0.01938 -3.11741 D41 -3.13166 0.00110 0.00918 0.00687 0.01574 -3.11592 D42 0.00830 0.00131 0.01069 0.00640 0.01673 0.02503 Item Value Threshold Converged? Maximum Force 0.001539 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.180942 0.001800 NO RMS Displacement 0.049223 0.001200 NO Predicted change in Energy=-3.975446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.934471 1.602187 -0.084396 2 6 0 -0.084010 -0.327495 0.334577 3 6 0 1.300149 -0.332382 -0.037945 4 6 0 2.212891 1.583921 0.543038 5 6 0 1.312073 2.701187 0.322574 6 6 0 0.001464 2.705852 0.049674 7 1 0 1.996314 -0.861027 0.601661 8 1 0 -0.339931 -0.410142 1.380094 9 1 0 -0.786010 -0.801230 -0.344270 10 1 0 -1.260752 1.360446 -1.083782 11 1 0 -1.695120 1.522767 0.680633 12 1 0 2.418324 1.316136 1.566490 13 1 0 3.043990 1.487615 -0.140174 14 1 0 1.826748 3.673806 0.401809 15 1 0 -0.489148 3.681960 -0.105362 16 1 0 1.564029 -0.303491 -1.081792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149999 0.000000 3 C 2.956051 1.433420 0.000000 4 C 3.209344 2.995450 2.200649 0.000000 5 C 2.533847 3.334983 3.054940 1.452020 0.000000 6 C 1.453281 3.047896 3.305318 2.528348 1.338727 7 H 3.889421 2.164195 1.083147 2.455221 3.638055 8 H 2.558844 1.079552 2.169503 3.345721 3.678021 9 H 2.421981 1.085385 2.160026 3.933149 4.136854 10 H 1.078735 2.499122 3.243093 3.842223 3.224104 11 H 1.081741 2.477680 3.595770 3.910910 3.249628 12 H 3.748131 3.237408 2.557761 1.077666 2.165522 13 H 3.980502 3.647520 2.522662 1.080177 2.164817 14 H 3.486020 4.434629 4.064509 2.129947 1.103249 15 H 2.127019 4.053815 4.395574 3.481839 2.095099 16 H 3.296802 2.173179 1.077072 2.573600 3.326231 6 7 8 9 10 6 C 0.000000 7 H 4.123923 0.000000 8 H 3.405288 2.503456 0.000000 9 H 3.615928 2.939334 1.823559 0.000000 10 H 2.165185 4.287673 3.170738 2.333475 0.000000 11 H 2.162451 4.394928 2.462097 2.697753 1.824331 12 H 3.173839 2.418476 3.259256 4.289755 4.534480 13 H 3.282851 2.676577 4.166968 4.466471 4.408784 14 H 2.095853 4.542401 4.725482 5.235369 4.134159 15 H 1.103414 5.226484 4.355932 4.499356 2.634788 16 H 3.574628 1.825303 3.114052 2.512840 3.278426 11 12 13 14 15 11 H 0.000000 12 H 4.212821 0.000000 13 H 4.809794 1.825805 0.000000 14 H 4.136214 2.695377 2.560246 0.000000 15 H 2.595047 4.104340 4.159258 2.370793 0.000000 16 H 4.130788 3.219691 2.506988 4.253115 4.588329 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 -0.221804 -1.609690 -0.062975 2 6 0 1.636454 -0.576952 0.257688 3 6 0 1.553602 0.742205 -0.296977 4 6 0 -0.431757 1.586531 0.136978 5 6 0 -1.480076 0.587776 0.027989 6 6 0 -1.389488 -0.744517 -0.066765 7 1 0 2.020683 1.552844 0.248832 8 1 0 1.716101 -0.685027 1.328859 9 1 0 2.170364 -1.327807 -0.316087 10 1 0 0.061161 -2.048136 -1.007097 11 1 0 -0.105284 -2.254280 0.797891 12 1 0 -0.198671 1.944683 1.126303 13 1 0 -0.379425 2.324059 -0.650483 14 1 0 -2.487076 1.038453 0.027665 15 1 0 -2.326429 -1.319074 -0.164489 16 1 0 1.526996 0.862167 -1.367017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2474145 3.3959107 2.0298111 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8817633672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002795 -0.000430 0.004955 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.164427856640 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0079 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 0.029368779 -0.068221756 0.016449973 2 6 -0.031972923 0.067197851 -0.015993027 3 6 0.033785791 0.064443929 0.020873423 4 6 -0.030928773 -0.063199606 -0.019631431 5 6 -0.000475121 0.000658337 -0.000224316 6 6 0.000866176 0.001052316 0.000623167 7 1 -0.000368510 -0.000664970 -0.001918809 8 1 -0.000169374 0.000883361 -0.000438337 9 1 0.000551290 -0.000963081 0.002022655 10 1 -0.000656527 0.001008454 -0.000578440 11 1 0.000212793 0.000199381 -0.000916505 12 1 -0.000390226 -0.000959856 -0.000051455 13 1 -0.000069879 0.000249058 0.001243618 14 1 -0.000115185 -0.000899125 -0.000938438 15 1 0.000304638 -0.000883962 -0.000287105 16 1 0.000057051 0.000099670 -0.000234973 ------------------------------------------------------------------- Cartesian Forces: Max 0.068221756 RMS 0.021731777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072056711 RMS 0.010242520 Search for a local minimum. Step number 7 out of a maximum of 100 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 6 7 DE= -6.99D-04 DEPred=-3.98D-04 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 2.4000D+00 1.3017D+00 Trust test= 1.76D+00 RLast= 4.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00052 0.00805 0.01325 0.01350 0.01785 Eigenvalues --- 0.02163 0.02919 0.03578 0.03689 0.04315 Eigenvalues --- 0.05207 0.05232 0.06338 0.07255 0.08243 Eigenvalues --- 0.08748 0.09426 0.10530 0.10924 0.11907 Eigenvalues --- 0.13882 0.16000 0.16161 0.17393 0.19158 Eigenvalues --- 0.21739 0.28710 0.31352 0.32334 0.32443 Eigenvalues --- 0.32582 0.32709 0.32825 0.33006 0.33175 Eigenvalues --- 0.34755 0.34960 0.38395 0.50937 0.60501 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.38419025D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.96040 -1.96040 Iteration 1 RMS(Cart)= 0.14836664 RMS(Int)= 0.16378313 Iteration 2 RMS(Cart)= 0.11313876 RMS(Int)= 0.07378440 Iteration 3 RMS(Cart)= 0.07410146 RMS(Int)= 0.02058330 Iteration 4 RMS(Cart)= 0.00585764 RMS(Int)= 0.01966955 Iteration 5 RMS(Cart)= 0.00011991 RMS(Int)= 0.01966943 Iteration 6 RMS(Cart)= 0.00000453 RMS(Int)= 0.01966943 Iteration 7 RMS(Cart)= 0.00000020 RMS(Int)= 0.01966943 Iteration 1 RMS(Cart)= 0.00316085 RMS(Int)= 0.00067077 Iteration 2 RMS(Cart)= 0.00028645 RMS(Int)= 0.00070111 Iteration 3 RMS(Cart)= 0.00005490 RMS(Int)= 0.00071157 Iteration 4 RMS(Cart)= 0.00001431 RMS(Int)= 0.00071422 Iteration 5 RMS(Cart)= 0.00000383 RMS(Int)= 0.00071492 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00071511 Iteration 7 RMS(Cart)= 0.00000027 RMS(Int)= 0.00071516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.05692 0.00000 0.00000 0.00000 4.06291 R2 2.74630 -0.00200 0.00800 0.00238 0.02697 2.77327 R3 4.83551 -0.01684 0.09632 0.09607 0.18703 5.02254 R4 2.03851 0.00051 0.00074 0.00167 0.00241 2.04092 R5 2.04419 -0.00081 0.00461 -0.00027 0.00434 2.04853 R6 2.70877 0.00530 -0.01380 -0.00009 -0.01971 2.68906 R7 2.04006 0.00749 -0.00142 0.00034 0.00723 2.04729 R8 2.05108 -0.00120 0.00288 -0.00102 0.00186 2.05294 R9 4.15862 -0.07206 0.00000 0.00000 0.00000 4.15862 R10 2.04685 -0.00105 0.00405 0.00069 0.00474 2.05160 R11 2.03537 0.00024 -0.00710 -0.00641 -0.01351 2.02186 R12 2.74392 -0.00244 0.00864 0.00178 0.02576 2.76968 R13 2.03649 0.00012 0.00551 0.00554 0.01105 2.04755 R14 2.04124 -0.00086 0.00134 -0.00341 -0.00207 2.03917 R15 2.52983 -0.00445 0.00155 0.00315 0.03294 2.56277 R16 2.08484 -0.00091 -0.00764 -0.01458 -0.02222 2.06262 R17 2.08515 -0.00088 -0.00408 -0.01080 -0.01488 2.07028 A1 1.99203 0.00045 0.01017 0.00632 -0.01965 1.97237 A2 1.67001 0.00027 0.02976 0.04842 0.09527 1.76528 A3 1.64530 -0.00011 -0.03112 -0.03460 -0.06202 1.58328 A4 1.97664 -0.00114 -0.03882 -0.06484 -0.13017 1.84648 A5 2.03806 -0.00044 -0.02016 -0.03062 -0.04669 1.99137 A6 2.03015 0.00031 0.00092 0.00343 0.01136 2.04151 A7 2.00895 0.00259 0.05237 0.08491 0.13579 2.14474 A8 1.26703 -0.00103 0.00193 0.01063 0.02907 1.29610 A9 2.01093 -0.00030 0.01510 0.01633 0.03128 2.04221 A10 1.91175 -0.00261 -0.04295 -0.08110 -0.17914 1.73261 A11 1.58482 -0.00320 -0.03133 -0.01791 -0.00117 1.58365 A12 2.07184 -0.01138 -0.00350 0.00278 0.01392 2.08576 A13 2.04937 0.00248 0.00834 0.02510 0.02713 2.07650 A14 2.00312 0.00237 0.00612 -0.00172 0.00053 2.00366 A15 1.90596 0.00770 -0.06654 -0.13027 -0.26686 1.63910 A16 2.05877 -0.00152 0.00962 0.02415 0.01674 2.07551 A17 2.08100 -0.00001 -0.00296 0.00059 0.02475 2.10574 A18 1.57332 -0.00272 -0.03987 -0.03179 -0.02011 1.55321 A19 1.70206 -0.00299 0.08137 0.11412 0.19933 1.90139 A20 2.01298 0.00024 0.00817 0.00311 0.00412 2.01711 A21 1.95265 -0.00020 0.00598 -0.01715 -0.07665 1.87599 A22 1.68445 -0.00025 0.00899 0.00330 0.02062 1.70508 A23 1.64537 0.00000 0.01456 0.02563 0.07435 1.71972 A24 2.04166 0.00170 -0.02305 -0.01700 -0.02994 2.01172 A25 2.03745 -0.00122 -0.00529 -0.00369 0.00049 2.03794 A26 2.01734 -0.00025 0.01204 0.01610 0.02179 2.03914 A27 2.26659 -0.00400 -0.02749 -0.04085 -0.08258 2.18400 A28 1.95846 0.00185 0.01539 0.01882 0.04156 2.00002 A29 2.05814 0.00215 0.01210 0.02205 0.04079 2.09893 A30 2.27398 -0.00399 -0.02377 -0.03210 -0.06762 2.20636 A31 1.95250 0.00180 0.01364 0.01281 0.03212 1.98461 A32 2.05671 0.00219 0.01013 0.01929 0.03540 2.09211 D1 -0.55261 0.00117 -0.12675 -0.17276 -0.29189 -0.84450 D2 -2.63971 0.00038 -0.11207 -0.17485 -0.29109 -2.93080 D3 1.58937 0.00100 -0.12868 -0.17709 -0.29769 1.29168 D4 -0.49773 0.00021 -0.11401 -0.17919 -0.29689 -0.79462 D5 -2.67099 0.00072 -0.11374 -0.15927 -0.26566 -2.93666 D6 1.52509 -0.00007 -0.09907 -0.16136 -0.26487 1.26023 D7 0.06784 0.00081 -0.03500 -0.11756 -0.14421 -0.07637 D8 -3.07314 0.00048 -0.03683 -0.12683 -0.16043 3.04962 D9 0.53703 0.00275 -0.05331 -0.14105 -0.20677 0.33026 D10 -2.60394 0.00242 -0.05514 -0.15033 -0.22299 -2.82693 D11 -1.85799 0.00043 -0.06763 -0.16472 -0.22255 -2.08054 D12 1.28422 0.00010 -0.06946 -0.17399 -0.23877 1.04545 D13 1.95659 0.00116 -0.06755 -0.15556 -0.22874 1.72785 D14 -1.18439 0.00083 -0.06938 -0.16484 -0.24496 -1.42935 D15 0.70811 0.00714 0.18884 0.33792 0.46988 1.17798 D16 2.46794 0.00780 0.10327 0.23106 0.29851 2.76644 D17 -1.22427 0.00537 0.13406 0.28589 0.39940 -0.82486 D18 -1.26584 -0.00745 0.14895 0.32315 0.45144 -0.81440 D19 0.49399 -0.00678 0.06339 0.21629 0.28007 0.77406 D20 3.08497 -0.00921 0.09418 0.27112 0.38097 -2.81725 D21 2.48111 0.00282 0.12827 0.27898 0.37313 2.85425 D22 -2.04224 0.00349 0.04270 0.17212 0.20176 -1.84048 D23 0.54874 0.00106 0.07349 0.22695 0.30266 0.85140 D24 -0.67383 -0.00302 -0.21650 -0.45015 -0.64848 -1.32231 D25 1.46488 -0.00129 -0.23565 -0.47455 -0.69962 0.76526 D26 -2.78700 -0.00157 -0.21990 -0.45351 -0.65847 2.83771 D27 -2.76516 -0.00184 -0.19457 -0.43699 -0.63266 2.88536 D28 -0.62645 -0.00011 -0.21372 -0.46139 -0.68380 -1.31025 D29 1.40485 -0.00040 -0.19797 -0.44035 -0.64265 0.76220 D30 1.50055 -0.00148 -0.20311 -0.44298 -0.65319 0.84737 D31 -2.64392 0.00025 -0.22226 -0.46738 -0.70433 2.93494 D32 -0.61262 -0.00004 -0.20651 -0.44635 -0.66318 -1.27580 D33 0.21618 0.00036 0.07799 0.22514 0.28122 0.49740 D34 -2.92622 0.00190 0.08295 0.24136 0.30521 -2.62102 D35 -1.70319 -0.00023 0.07645 0.24312 0.32103 -1.38216 D36 1.43760 0.00132 0.08141 0.25935 0.34501 1.78261 D37 2.08348 -0.00047 0.09715 0.24413 0.32433 2.40781 D38 -1.05891 0.00107 0.10211 0.26036 0.34831 -0.71060 D39 0.02483 0.00264 0.03606 0.03991 0.06244 0.08728 D40 -3.11741 0.00299 0.03799 0.04965 0.07956 -3.03784 D41 -3.11592 0.00103 0.03087 0.02291 0.03720 -3.07872 D42 0.02503 0.00137 0.03279 0.03265 0.05432 0.07935 Item Value Threshold Converged? Maximum Force 0.002423 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 1.175295 0.001800 NO RMS Displacement 0.309961 0.001200 NO Predicted change in Energy=-3.552396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.876335 1.550008 -0.122348 2 6 0 0.057372 -0.287050 0.490767 3 6 0 1.228962 -0.228727 -0.314764 4 6 0 2.065795 1.498408 0.762070 5 6 0 1.327848 2.687907 0.327718 6 6 0 0.042307 2.694329 -0.104149 7 1 0 2.097953 -0.809058 -0.020278 8 1 0 0.147434 -0.226569 1.568702 9 1 0 -0.797332 -0.856167 0.136109 10 1 0 -1.231292 1.285124 -1.107367 11 1 0 -1.586819 1.476899 0.693129 12 1 0 1.848215 1.161158 1.768514 13 1 0 3.089113 1.413378 0.430398 14 1 0 1.904901 3.614093 0.350969 15 1 0 -0.395394 3.616976 -0.500826 16 1 0 1.163813 0.009400 -1.355816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150000 0.000000 3 C 2.762823 1.422991 0.000000 4 C 3.072618 2.700967 2.200649 0.000000 5 C 2.521070 3.238990 2.988196 1.465652 0.000000 6 C 1.467551 3.040193 3.161766 2.505008 1.356158 7 H 3.797630 2.167401 1.085658 2.436699 3.597628 8 H 2.657815 1.083380 2.171900 2.703018 3.380471 9 H 2.421305 1.086368 2.168602 3.759434 4.136854 10 H 1.080010 2.585811 2.995465 3.796191 3.252148 11 H 1.084037 2.419883 3.442910 3.653328 3.177318 12 H 3.339121 2.633829 2.579787 1.083516 2.162784 13 H 4.006116 3.476571 2.590740 1.079081 2.176470 14 H 3.495676 4.318776 3.958202 2.161253 1.091491 15 H 2.155669 4.053353 4.178826 3.484350 2.125846 16 H 2.838507 2.173008 1.069924 2.741561 3.167901 6 7 8 9 10 6 C 0.000000 7 H 4.062811 0.000000 8 H 3.367659 2.582377 0.000000 9 H 3.656328 2.899888 1.827922 0.000000 10 H 2.148107 4.080592 3.368597 2.513897 0.000000 11 H 2.184454 4.394553 2.583809 2.525224 1.845255 12 H 3.019732 2.672807 2.204170 3.705841 4.215379 13 H 3.348074 2.474819 3.555085 4.510198 4.587708 14 H 2.126583 4.442900 4.395708 5.227949 4.169719 15 H 1.095543 5.102694 4.398915 4.536105 2.550324 16 H 3.167537 1.823774 3.105079 2.611731 2.725018 11 12 13 14 15 11 H 0.000000 12 H 3.613254 0.000000 13 H 4.683738 1.842280 0.000000 14 H 4.108136 2.833644 2.500363 0.000000 15 H 2.724877 4.026752 4.226679 2.452942 0.000000 16 H 3.730645 3.399469 2.978002 4.056617 4.022032 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 -0.228237 -1.552599 0.015602 2 6 0 1.571495 -0.446537 0.415712 3 6 0 1.471460 0.533368 -0.611265 4 6 0 -0.287955 1.507880 0.281841 5 6 0 -1.448248 0.653611 0.013363 6 6 0 -1.405941 -0.692305 -0.147530 7 1 0 2.018447 1.464905 -0.503118 8 1 0 1.505325 -0.141004 1.453008 9 1 0 2.172762 -1.334024 0.239531 10 1 0 0.051833 -2.090824 -0.877873 11 1 0 -0.130583 -2.078823 0.958304 12 1 0 0.054919 1.512519 1.309666 13 1 0 -0.240276 2.444565 -0.251791 14 1 0 -2.395287 1.188784 -0.076417 15 1 0 -2.310807 -1.235331 -0.441731 16 1 0 1.238223 0.248727 -1.615913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4517119 3.4481475 2.2262354 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3405033411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999479 0.026941 -0.007390 0.016174 Ang= 3.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.167267872141 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0080 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 0.032236239 -0.049719867 0.026662016 2 6 -0.048298052 0.057979266 -0.026181078 3 6 0.044728034 0.052107946 0.043065542 4 6 -0.028084291 -0.036652816 -0.035987191 5 6 -0.012332860 -0.011352057 -0.004290166 6 6 0.012250310 -0.008492178 0.009037951 7 1 -0.001315617 -0.000849159 -0.003234452 8 1 -0.001855112 0.000252337 -0.002672216 9 1 0.001348713 -0.000746269 0.002130075 10 1 -0.002067646 -0.002798600 0.002099460 11 1 0.000630923 0.002189707 -0.003451284 12 1 0.001952544 -0.003281977 -0.003816871 13 1 -0.001384218 -0.000414792 0.002029195 14 1 0.000400562 0.000087457 -0.003333977 15 1 0.000900955 -0.001032353 -0.000023728 16 1 0.000889517 0.002723354 -0.002033275 ------------------------------------------------------------------- Cartesian Forces: Max 0.057979266 RMS 0.021079097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065385271 RMS 0.010068904 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 2.84D-03 DEPred=-3.55D-03 R=-7.99D-01 Trust test=-7.99D-01 RLast= 2.63D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55750. Iteration 1 RMS(Cart)= 0.13849423 RMS(Int)= 0.05251044 Iteration 2 RMS(Cart)= 0.05528382 RMS(Int)= 0.00502136 Iteration 3 RMS(Cart)= 0.00201550 RMS(Int)= 0.00470825 Iteration 4 RMS(Cart)= 0.00000368 RMS(Int)= 0.00470825 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00470825 Iteration 1 RMS(Cart)= 0.00067857 RMS(Int)= 0.00015962 Iteration 2 RMS(Cart)= 0.00007809 RMS(Int)= 0.00016939 Iteration 3 RMS(Cart)= 0.00001903 RMS(Int)= 0.00017408 Iteration 4 RMS(Cart)= 0.00000507 RMS(Int)= 0.00017543 Iteration 5 RMS(Cart)= 0.00000135 RMS(Int)= 0.00017580 Iteration 6 RMS(Cart)= 0.00000036 RMS(Int)= 0.00017590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.05320 0.00000 0.00000 0.00000 4.06291 R2 2.77327 -0.00936 -0.01503 0.00000 -0.01845 2.75482 R3 5.02254 -0.01718 -0.10427 0.00000 -0.10405 4.91849 R4 2.04092 -0.00055 -0.00134 0.00000 -0.00134 2.03958 R5 2.04853 -0.00316 -0.00242 0.00000 -0.00242 2.04611 R6 2.68906 0.01454 0.01099 0.00000 0.01268 2.70174 R7 2.04729 0.00718 -0.00403 0.00000 -0.00578 2.04151 R8 2.05294 -0.00137 -0.00104 0.00000 -0.00104 2.05190 R9 4.15862 -0.06539 0.00000 0.00000 0.00000 4.15862 R10 2.05160 -0.00148 -0.00264 0.00000 -0.00264 2.04895 R11 2.02186 0.00253 0.00753 0.00000 0.00753 2.02939 R12 2.76968 -0.01275 -0.01436 0.00000 -0.01798 2.75170 R13 2.04755 -0.00292 -0.00616 0.00000 -0.00616 2.04139 R14 2.03917 -0.00190 0.00115 0.00000 0.00115 2.04032 R15 2.56277 -0.01934 -0.01836 0.00000 -0.02419 2.53858 R16 2.06262 0.00021 0.01239 0.00000 0.01239 2.07501 R17 2.07028 -0.00122 0.00829 0.00000 0.00829 2.07857 A1 1.97237 -0.00219 0.01096 0.00000 0.01897 1.99134 A2 1.76528 0.00006 -0.05311 0.00000 -0.05673 1.70855 A3 1.58328 0.00098 0.03458 0.00000 0.03370 1.61698 A4 1.84648 -0.00107 0.07257 0.00000 0.07885 1.92533 A5 1.99137 -0.00035 0.02603 0.00000 0.02453 2.01590 A6 2.04151 0.00278 -0.00634 0.00000 -0.00731 2.03420 A7 2.14474 0.00060 -0.07570 0.00000 -0.07498 2.06976 A8 1.29610 0.00019 -0.01621 0.00000 -0.02031 1.27580 A9 2.04221 -0.00173 -0.01744 0.00000 -0.01740 2.02481 A10 1.73261 -0.00462 0.09987 0.00000 0.11422 1.84683 A11 1.58365 -0.00289 0.00065 0.00000 -0.01079 1.57285 A12 2.08576 -0.00842 -0.00776 0.00000 -0.01145 2.07431 A13 2.07650 0.00572 -0.01512 0.00000 -0.01384 2.06266 A14 2.00366 -0.00161 -0.00030 0.00000 0.00079 2.00445 A15 1.63910 0.00773 0.14878 0.00000 0.16699 1.80609 A16 2.07551 0.00187 -0.00933 0.00000 -0.00509 2.07042 A17 2.10574 -0.00247 -0.01380 0.00000 -0.02166 2.08408 A18 1.55321 -0.00150 0.01121 0.00000 -0.00063 1.55258 A19 1.90139 -0.00445 -0.11112 0.00000 -0.11337 1.78802 A20 2.01711 -0.00009 -0.00230 0.00000 0.00055 2.01766 A21 1.87599 -0.00464 0.04273 0.00000 0.05811 1.93411 A22 1.70508 0.00056 -0.01150 0.00000 -0.01301 1.69207 A23 1.71972 0.00015 -0.04145 0.00000 -0.04972 1.66999 A24 2.01172 0.00262 0.01669 0.00000 0.01302 2.02475 A25 2.03794 0.00151 -0.00027 0.00000 -0.00142 2.03652 A26 2.03914 -0.00171 -0.01215 0.00000 -0.01049 2.02865 A27 2.18400 -0.00021 0.04604 0.00000 0.04985 2.23385 A28 2.00002 0.00092 -0.02317 0.00000 -0.02507 1.97495 A29 2.09893 -0.00075 -0.02274 0.00000 -0.02458 2.07435 A30 2.20636 0.00268 0.03770 0.00000 0.04155 2.24791 A31 1.98461 -0.00101 -0.01790 0.00000 -0.01980 1.96481 A32 2.09211 -0.00168 -0.01974 0.00000 -0.02166 2.07045 D1 -0.84450 0.00825 0.16273 0.00000 0.16207 -0.68242 D2 -2.93080 0.00348 0.16228 0.00000 0.16384 -2.76696 D3 1.29168 0.00677 0.16596 0.00000 0.16494 1.45662 D4 -0.79462 0.00201 0.16552 0.00000 0.16671 -0.62791 D5 -2.93666 0.00523 0.14811 0.00000 0.14726 -2.78939 D6 1.26023 0.00046 0.14766 0.00000 0.14903 1.40926 D7 -0.07637 0.00186 0.08040 0.00000 0.07891 0.00254 D8 3.04962 0.00036 0.08944 0.00000 0.08889 3.13851 D9 0.33026 0.00300 0.11528 0.00000 0.11840 0.44866 D10 -2.82693 0.00151 0.12432 0.00000 0.12837 -2.69856 D11 -2.08054 0.00352 0.12407 0.00000 0.12248 -1.95806 D12 1.04545 0.00202 0.13312 0.00000 0.13246 1.17791 D13 1.72785 0.00327 0.12752 0.00000 0.12929 1.85714 D14 -1.42935 0.00177 0.13656 0.00000 0.13927 -1.29008 D15 1.17798 0.00569 -0.26196 0.00000 -0.25001 0.92797 D16 2.76644 0.00840 -0.16642 0.00000 -0.15794 2.60850 D17 -0.82486 0.00666 -0.22267 0.00000 -0.21810 -1.04296 D18 -0.81440 -0.00846 -0.25168 0.00000 -0.24824 -1.06264 D19 0.77406 -0.00575 -0.15614 0.00000 -0.15617 0.61789 D20 -2.81725 -0.00749 -0.21239 0.00000 -0.21632 -3.03357 D21 2.85425 0.00094 -0.20802 0.00000 -0.20067 2.65358 D22 -1.84048 0.00365 -0.11248 0.00000 -0.10860 -1.94908 D23 0.85140 0.00191 -0.16873 0.00000 -0.16875 0.68265 D24 -1.32231 0.00096 0.36153 0.00000 0.36002 -0.96229 D25 0.76526 0.00254 0.39004 0.00000 0.38887 1.15413 D26 2.83771 0.00093 0.36710 0.00000 0.36479 -3.08069 D27 2.88536 -0.00095 0.35271 0.00000 0.35450 -3.04332 D28 -1.31025 0.00063 0.38122 0.00000 0.38335 -0.92690 D29 0.76220 -0.00098 0.35828 0.00000 0.35927 1.12147 D30 0.84737 0.00039 0.36415 0.00000 0.36767 1.21504 D31 2.93494 0.00197 0.39266 0.00000 0.39652 -2.95173 D32 -1.27580 0.00037 0.36972 0.00000 0.37244 -0.90336 D33 0.49740 0.00159 -0.15678 0.00000 -0.15159 0.34581 D34 -2.62102 0.00343 -0.17015 0.00000 -0.16578 -2.78680 D35 -1.38216 0.00242 -0.17897 0.00000 -0.17862 -1.56078 D36 1.78261 0.00425 -0.19235 0.00000 -0.19282 1.58980 D37 2.40781 -0.00045 -0.18081 0.00000 -0.17636 2.23144 D38 -0.71060 0.00139 -0.19418 0.00000 -0.19056 -0.90117 D39 0.08728 0.00256 -0.03481 0.00000 -0.03162 0.05565 D40 -3.03784 0.00413 -0.04436 0.00000 -0.04217 -3.08002 D41 -3.07872 0.00064 -0.02074 0.00000 -0.01665 -3.09537 D42 0.07935 0.00221 -0.03028 0.00000 -0.02720 0.05215 Item Value Threshold Converged? Maximum Force 0.015262 0.000450 NO RMS Force 0.003432 0.000300 NO Maximum Displacement 0.685450 0.001800 NO RMS Displacement 0.179181 0.001200 NO Predicted change in Energy=-3.766103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.910037 1.580633 -0.100664 2 6 0 -0.034234 -0.316362 0.406170 3 6 0 1.280410 -0.301121 -0.155542 4 6 0 2.155847 1.555466 0.637899 5 6 0 1.315116 2.701098 0.320047 6 6 0 0.015548 2.704003 -0.020137 7 1 0 2.064592 -0.860300 0.342447 8 1 0 -0.141656 -0.338361 1.480914 9 1 0 -0.819968 -0.827963 -0.141453 10 1 0 -1.247964 1.327231 -1.093881 11 1 0 -1.650040 1.505879 0.686209 12 1 0 2.176965 1.256832 1.675840 13 1 0 3.087594 1.473337 0.098604 14 1 0 1.852060 3.657638 0.369323 15 1 0 -0.457165 3.660599 -0.287182 16 1 0 1.399473 -0.178499 -1.215763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150000 0.000000 3 C 2.888264 1.429700 0.000000 4 C 3.153689 2.890311 2.200649 0.000000 5 C 2.526608 3.306544 3.039854 1.456136 0.000000 6 C 1.457790 3.050708 3.263278 2.516551 1.343358 7 H 3.873360 2.169101 1.084258 2.435476 3.639475 8 H 2.602755 1.080323 2.168328 3.094475 3.564843 9 H 2.410625 1.085820 2.165491 3.891478 4.150403 10 H 1.079299 2.534698 3.150347 3.825844 3.233586 11 H 1.082757 2.451492 3.544197 3.806517 3.217884 12 H 3.576366 2.996065 2.566124 1.080255 2.160292 13 H 4.004031 3.611569 2.545428 1.079692 2.167513 14 H 3.487695 4.399107 4.034110 2.140921 1.098046 15 H 2.136853 4.059043 4.328017 3.480689 2.104840 16 H 3.109956 2.169145 1.073909 2.648547 3.264646 6 7 8 9 10 6 C 0.000000 7 H 4.127263 0.000000 8 H 3.396151 2.536939 0.000000 9 H 3.631472 2.925046 1.825347 0.000000 10 H 2.155200 4.221535 3.260013 2.394820 0.000000 11 H 2.169933 4.417631 2.511573 2.611678 1.833658 12 H 3.105215 2.504559 2.821106 4.078055 4.405275 13 H 3.311510 2.559659 3.952352 4.541217 4.498936 14 H 2.105677 4.523014 4.602015 5.246070 4.145107 15 H 1.099931 5.214808 4.383765 4.505558 2.592437 16 H 3.413735 1.826268 3.110097 2.549876 3.048114 11 12 13 14 15 11 H 0.000000 12 H 3.960727 0.000000 13 H 4.774045 1.834065 0.000000 14 H 4.122522 2.752529 2.524084 0.000000 15 H 2.648256 4.070650 4.183093 2.400736 0.000000 16 H 3.969151 3.320548 2.702938 4.175318 4.364407 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 -0.230636 -1.584871 -0.037865 2 6 0 1.612070 -0.540234 0.330467 3 6 0 1.534723 0.666901 -0.431692 4 6 0 -0.374079 1.555965 0.207757 5 6 0 -1.470513 0.615756 0.022898 6 6 0 -1.401644 -0.719437 -0.107973 7 1 0 2.046412 1.548402 -0.061899 8 1 0 1.627219 -0.475826 1.408762 9 1 0 2.170286 -1.373931 -0.084683 10 1 0 0.051526 -2.060904 -0.964507 11 1 0 -0.126459 -2.186740 0.856149 12 1 0 -0.088975 1.756096 1.230310 13 1 0 -0.334468 2.394252 -0.471537 14 1 0 -2.454281 1.101940 -0.016214 15 1 0 -2.329110 -1.278660 -0.300129 16 1 0 1.418320 0.610887 -1.497803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3347565 3.4008424 2.0956062 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.3772796822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.008428 -0.002231 0.007728 Ang= 1.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999771 -0.018890 0.005462 -0.008458 Ang= -2.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.163346064446 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0078 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 0.029826275 -0.062563108 0.020963108 2 6 -0.036750860 0.065005890 -0.020414986 3 6 0.036332008 0.061974245 0.030514588 4 6 -0.029536476 -0.055560986 -0.025248294 5 6 -0.003877112 -0.003659197 -0.002032104 6 6 0.004214613 -0.002174110 0.002968358 7 1 -0.001218887 -0.001288856 -0.002648595 8 1 -0.000686297 0.001265007 -0.001107129 9 1 0.001247967 -0.001405602 0.002180238 10 1 -0.001492595 -0.000606656 0.000403369 11 1 0.000446426 0.000914143 -0.001911637 12 1 0.000061116 -0.002547131 -0.001858893 13 1 -0.000337863 0.000040523 0.001817115 14 1 0.000365106 -0.000171223 -0.002158491 15 1 0.000311238 -0.000679885 -0.000357387 16 1 0.001095344 0.001456947 -0.001109261 ------------------------------------------------------------------- Cartesian Forces: Max 0.065005890 RMS 0.021429001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071106855 RMS 0.010220998 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00922 0.01326 0.01365 0.01791 Eigenvalues --- 0.02135 0.03205 0.03589 0.04009 0.04357 Eigenvalues --- 0.05393 0.05526 0.06372 0.07062 0.07700 Eigenvalues --- 0.08498 0.09544 0.10288 0.10727 0.12029 Eigenvalues --- 0.14205 0.16000 0.16222 0.16825 0.18727 Eigenvalues --- 0.21643 0.28295 0.31190 0.32313 0.32427 Eigenvalues --- 0.32579 0.32718 0.32825 0.33003 0.33174 Eigenvalues --- 0.34767 0.34968 0.43089 0.52521 0.59383 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.18797249D-03 EMin= 3.89232906D-04 Quartic linear search produced a step of 0.19206. Iteration 1 RMS(Cart)= 0.06446001 RMS(Int)= 0.00248688 Iteration 2 RMS(Cart)= 0.00273516 RMS(Int)= 0.00126967 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00126967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126967 Iteration 1 RMS(Cart)= 0.00016044 RMS(Int)= 0.00002889 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00002971 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.05643 0.00000 0.00000 0.00000 4.06291 R2 2.75482 -0.00432 0.00164 0.00157 0.00407 2.75890 R3 4.91849 -0.01696 0.01594 -0.00320 0.01231 4.93080 R4 2.03958 0.00024 0.00020 0.00225 0.00246 2.04204 R5 2.04611 -0.00176 0.00037 -0.00182 -0.00145 2.04467 R6 2.70174 0.00836 -0.00135 0.00704 0.00539 2.70714 R7 2.04151 0.00787 0.00028 -0.00352 -0.00283 2.03869 R8 2.05190 -0.00134 0.00016 -0.00362 -0.00347 2.04844 R9 4.15862 -0.07111 0.00000 0.00000 0.00000 4.15862 R10 2.04895 -0.00143 0.00040 -0.00282 -0.00241 2.04654 R11 2.02939 0.00138 -0.00115 0.00046 -0.00069 2.02870 R12 2.75170 -0.00499 0.00149 -0.00431 -0.00210 2.74960 R13 2.04139 -0.00108 0.00094 0.00110 0.00204 2.04343 R14 2.04032 -0.00120 -0.00018 -0.00213 -0.00231 2.03801 R15 2.53858 -0.00821 0.00168 -0.00395 -0.00093 2.53765 R16 2.07501 -0.00007 -0.00189 -0.00403 -0.00592 2.06909 R17 2.07857 -0.00064 -0.00126 -0.00357 -0.00484 2.07373 A1 1.99134 -0.00091 -0.00013 0.00186 -0.00036 1.99098 A2 1.70855 0.00027 0.00740 0.00999 0.01824 1.72679 A3 1.61698 0.00037 -0.00544 0.00639 0.00122 1.61820 A4 1.92533 -0.00139 -0.00986 0.00581 -0.00596 1.91937 A5 2.01590 -0.00012 -0.00426 -0.00861 -0.01245 2.00345 A6 2.03420 0.00120 0.00078 0.00154 0.00260 2.03679 A7 2.06976 0.00172 0.01168 0.00785 0.01984 2.08961 A8 1.27580 -0.00041 0.00168 0.00547 0.00797 1.28376 A9 2.02481 -0.00098 0.00267 -0.00494 -0.00244 2.02237 A10 1.84683 -0.00318 -0.01247 -0.00467 -0.02036 1.82647 A11 1.57285 -0.00365 -0.00230 0.02304 0.02361 1.59646 A12 2.07431 -0.01013 0.00047 -0.01041 -0.00933 2.06499 A13 2.06266 0.00339 0.00255 0.00910 0.01162 2.07429 A14 2.00445 0.00100 0.00025 -0.00726 -0.00729 1.99715 A15 1.80609 0.00700 -0.01918 -0.02248 -0.04618 1.75992 A16 2.07042 -0.00096 0.00224 0.00709 0.00869 2.07910 A17 2.08408 -0.00004 0.00059 -0.00392 -0.00141 2.08267 A18 1.55258 -0.00244 -0.00398 0.01687 0.01626 1.56884 A19 1.78802 -0.00297 0.01651 0.01213 0.02881 1.81683 A20 2.01766 0.00000 0.00090 -0.00540 -0.00538 2.01228 A21 1.93411 -0.00233 -0.00356 -0.00704 -0.01567 1.91843 A22 1.69207 -0.00018 0.00146 -0.00781 -0.00553 1.68654 A23 1.66999 0.00018 0.00473 0.01176 0.01901 1.68900 A24 2.02475 0.00276 -0.00325 0.00305 0.00081 2.02556 A25 2.03652 -0.00043 -0.00018 0.00163 0.00193 2.03845 A26 2.02865 -0.00094 0.00217 -0.00291 -0.00116 2.02749 A27 2.23385 -0.00232 -0.00629 -0.01020 -0.01830 2.21555 A28 1.97495 0.00132 0.00317 0.00579 0.00986 1.98481 A29 2.07435 0.00100 0.00311 0.00440 0.00841 2.08275 A30 2.24791 -0.00210 -0.00501 -0.00286 -0.00948 2.23843 A31 1.96481 0.00095 0.00237 0.00099 0.00412 1.96893 A32 2.07045 0.00115 0.00264 0.00182 0.00523 2.07568 D1 -0.68242 0.00342 -0.02493 0.02459 -0.00021 -0.68263 D2 -2.76696 0.00155 -0.02444 0.00825 -0.01651 -2.78347 D3 1.45662 0.00303 -0.02550 0.02140 -0.00379 1.45283 D4 -0.62791 0.00117 -0.02500 0.00507 -0.02009 -0.64800 D5 -2.78939 0.00214 -0.02274 0.01874 -0.00373 -2.79312 D6 1.40926 0.00027 -0.02225 0.00241 -0.02003 1.38923 D7 0.00254 0.00114 -0.01254 -0.04671 -0.05877 -0.05623 D8 3.13851 0.00050 -0.01374 -0.05797 -0.07151 3.06699 D9 0.44866 0.00249 -0.01697 -0.04579 -0.06315 0.38551 D10 -2.69856 0.00184 -0.01817 -0.05704 -0.07589 -2.77445 D11 -1.95806 0.00151 -0.01922 -0.05514 -0.07370 -2.03176 D12 1.17791 0.00086 -0.02042 -0.06640 -0.08645 1.09146 D13 1.85714 0.00175 -0.01910 -0.03642 -0.05586 1.80128 D14 -1.29008 0.00110 -0.02030 -0.04768 -0.06860 -1.35868 D15 0.92797 0.00805 0.04223 0.01885 0.05787 0.98584 D16 2.60850 0.00892 0.02700 0.02792 0.05269 2.66119 D17 -1.04296 0.00680 0.03482 0.02165 0.05523 -0.98773 D18 -1.06264 -0.00709 0.03903 0.02891 0.06674 -0.99590 D19 0.61789 -0.00623 0.02380 0.03798 0.06156 0.67945 D20 -3.03357 -0.00835 0.03162 0.03172 0.06410 -2.96947 D21 2.65358 0.00309 0.03312 0.04698 0.07822 2.73180 D22 -1.94908 0.00396 0.01789 0.05605 0.07304 -1.87604 D23 0.68265 0.00184 0.02572 0.04978 0.07558 0.75823 D24 -0.96229 -0.00255 -0.05540 -0.07398 -0.12910 -1.09139 D25 1.15413 -0.00039 -0.05968 -0.07719 -0.13666 1.01747 D26 -3.08069 -0.00135 -0.05640 -0.07931 -0.13525 3.06725 D27 -3.04332 -0.00171 -0.05342 -0.08322 -0.13689 3.10298 D28 -0.92690 0.00045 -0.05770 -0.08644 -0.14445 -1.07135 D29 1.12147 -0.00051 -0.05443 -0.08856 -0.14303 0.97843 D30 1.21504 -0.00088 -0.05483 -0.08273 -0.13852 1.07652 D31 -2.95173 0.00128 -0.05912 -0.08595 -0.14608 -3.09781 D32 -0.90336 0.00032 -0.05584 -0.08807 -0.14467 -1.04803 D33 0.34581 0.00114 0.02490 0.07285 0.09632 0.44213 D34 -2.78680 0.00278 0.02678 0.07450 0.10028 -2.68652 D35 -1.56078 0.00130 0.02735 0.08544 0.11281 -1.44797 D36 1.58980 0.00294 0.02923 0.08710 0.11677 1.70656 D37 2.23144 -0.00040 0.02842 0.08391 0.11092 2.34237 D38 -0.90117 0.00124 0.03030 0.08557 0.11488 -0.78628 D39 0.05565 0.00270 0.00592 -0.01179 -0.00632 0.04934 D40 -3.08002 0.00338 0.00718 0.00005 0.00711 -3.07291 D41 -3.09537 0.00098 0.00395 -0.01353 -0.01048 -3.10585 D42 0.05215 0.00166 0.00521 -0.00168 0.00295 0.05509 Item Value Threshold Converged? Maximum Force 0.006082 0.000450 NO RMS Force 0.001290 0.000300 NO Maximum Displacement 0.276829 0.001800 NO RMS Displacement 0.065146 0.001200 NO Predicted change in Energy=-6.605410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.903497 1.577051 -0.082516 2 6 0 -0.010667 -0.314697 0.414117 3 6 0 1.279777 -0.280468 -0.207006 4 6 0 2.121501 1.545175 0.688194 5 6 0 1.322064 2.699032 0.305293 6 6 0 0.026654 2.701819 -0.048535 7 1 0 2.087037 -0.860720 0.222513 8 1 0 -0.059748 -0.325047 1.491777 9 1 0 -0.813059 -0.853776 -0.076380 10 1 0 -1.281832 1.331504 -1.064486 11 1 0 -1.616898 1.511489 0.728326 12 1 0 2.036598 1.229442 1.718916 13 1 0 3.101381 1.463974 0.245096 14 1 0 1.879093 3.641658 0.309073 15 1 0 -0.431844 3.643142 -0.377037 16 1 0 1.349982 -0.109469 -1.264514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150000 0.000000 3 C 2.869244 1.432554 0.000000 4 C 3.121798 2.842601 2.200649 0.000000 5 C 2.522371 3.297055 3.023517 1.455025 0.000000 6 C 1.459945 3.052017 3.238745 2.503793 1.342866 7 H 3.870279 2.176055 1.082981 2.450791 3.641959 8 H 2.609269 1.078826 2.163834 2.983509 3.530184 9 H 2.432516 1.083986 2.173869 3.866675 4.162555 10 H 1.080600 2.551883 3.145723 3.834087 3.244488 11 H 1.081991 2.452277 3.532235 3.738766 3.197923 12 H 3.465567 2.877179 2.561597 1.081334 2.160690 13 H 4.019847 3.588465 2.562365 1.078469 2.166787 14 H 3.486940 4.385769 4.001073 2.144233 1.094916 15 H 2.139611 4.058055 4.284072 3.472139 2.105496 16 H 3.052807 2.170550 1.073542 2.673229 3.217568 6 7 8 9 10 6 C 0.000000 7 H 4.124358 0.000000 8 H 3.397344 2.550816 0.000000 9 H 3.653512 2.915466 1.818281 0.000000 10 H 2.149897 4.220367 3.282093 2.443675 0.000000 11 H 2.172939 4.427455 2.525952 2.624536 1.832714 12 H 3.054776 2.571097 2.619675 3.960231 4.332404 13 H 3.327526 2.536455 3.840254 4.560499 4.576584 14 H 2.107774 4.508008 4.570847 5.254063 4.149087 15 H 1.097371 5.195093 4.401982 4.523051 2.557096 16 H 3.336636 1.821779 3.103378 2.577674 3.007135 11 12 13 14 15 11 H 0.000000 12 H 3.795900 0.000000 13 H 4.743198 1.833279 0.000000 14 H 4.115258 2.798437 2.498078 0.000000 15 H 2.677709 4.038833 4.197560 2.410639 0.000000 16 H 3.924448 3.341403 2.796792 4.102083 4.247895 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 -0.241013 -1.574480 -0.007245 2 6 0 1.605621 -0.528704 0.337424 3 6 0 1.520030 0.639213 -0.487716 4 6 0 -0.348092 1.534446 0.254938 5 6 0 -1.462602 0.632294 0.007780 6 6 0 -1.405698 -0.702483 -0.127944 7 1 0 2.060777 1.531167 -0.196412 8 1 0 1.609186 -0.399400 1.408467 9 1 0 2.183382 -1.375987 -0.013757 10 1 0 0.028999 -2.097808 -0.913289 11 1 0 -0.150974 -2.141196 0.910051 12 1 0 -0.037489 1.634348 1.285874 13 1 0 -0.306235 2.430759 -0.343364 14 1 0 -2.428728 1.139778 -0.081103 15 1 0 -2.323275 -1.250260 -0.377375 16 1 0 1.354883 0.526877 -1.542515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3749021 3.4045346 2.1281038 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6274286344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002563 -0.002063 0.004161 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.162345708033 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0078 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 0.030039975 -0.060251458 0.020090986 2 6 -0.035147537 0.063988467 -0.020970664 3 6 0.033147061 0.060299651 0.033682835 4 6 -0.027288387 -0.053270980 -0.027530992 5 6 -0.002365386 -0.005206682 -0.001174788 6 6 0.001719989 -0.004112826 0.002528383 7 1 -0.001210088 -0.000788545 -0.001801806 8 1 -0.001241492 0.001252069 0.000062477 9 1 0.001019606 -0.000453337 0.000840000 10 1 -0.001497406 -0.001384316 0.001074871 11 1 0.000723051 0.000452976 -0.001445481 12 1 0.000286166 -0.002768775 -0.002393982 13 1 -0.000058718 -0.000277695 0.001574560 14 1 0.000823441 0.000563077 -0.002531517 15 1 -0.000051713 -0.000031811 -0.000817947 16 1 0.001101439 0.001990186 -0.001186934 ------------------------------------------------------------------- Cartesian Forces: Max 0.063988467 RMS 0.020929058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070416768 RMS 0.010214866 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.00D-03 DEPred=-6.61D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.2000D+00 1.7301D+00 Trust test= 1.51D+00 RLast= 5.77D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00450 0.01305 0.01348 0.01779 Eigenvalues --- 0.01996 0.02491 0.03733 0.04124 0.04384 Eigenvalues --- 0.05452 0.05672 0.06658 0.07053 0.07494 Eigenvalues --- 0.08247 0.08947 0.10188 0.11012 0.12026 Eigenvalues --- 0.14352 0.15995 0.16224 0.16532 0.20336 Eigenvalues --- 0.21914 0.29254 0.31304 0.31666 0.32344 Eigenvalues --- 0.32578 0.32717 0.32831 0.33016 0.33184 Eigenvalues --- 0.34867 0.35121 0.37571 0.51226 0.60663 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.78896536D-03 EMin= 3.47360607D-04 Quartic linear search produced a step of 1.13965. Iteration 1 RMS(Cart)= 0.10316553 RMS(Int)= 0.01177855 Iteration 2 RMS(Cart)= 0.01275359 RMS(Int)= 0.00250365 Iteration 3 RMS(Cart)= 0.00015441 RMS(Int)= 0.00249914 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00249914 Iteration 1 RMS(Cart)= 0.00019388 RMS(Int)= 0.00004541 Iteration 2 RMS(Cart)= 0.00002332 RMS(Int)= 0.00004818 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00004948 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00004985 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00004995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.05690 0.00000 0.00000 0.00000 4.06291 R2 2.75890 -0.00552 0.00464 -0.00674 -0.00170 2.75720 R3 4.93080 -0.01693 0.01403 -0.09388 -0.08064 4.85016 R4 2.04204 -0.00014 0.00280 0.00544 0.00824 2.05027 R5 2.04467 -0.00159 -0.00165 -0.00922 -0.01087 2.03380 R6 2.70714 0.00657 0.00615 0.02750 0.03438 2.74152 R7 2.03869 0.00910 -0.00322 -0.01182 -0.01367 2.02501 R8 2.04844 -0.00091 -0.00395 -0.01431 -0.01826 2.03017 R9 4.15862 -0.07042 0.00000 0.00000 0.00000 4.15862 R10 2.04654 -0.00119 -0.00275 -0.01325 -0.01600 2.03054 R11 2.02870 0.00156 -0.00079 0.00692 0.00613 2.03483 R12 2.74960 -0.00500 -0.00239 -0.02144 -0.02364 2.72596 R13 2.04343 -0.00150 0.00232 -0.00259 -0.00027 2.04316 R14 2.03801 -0.00068 -0.00263 -0.00678 -0.00942 2.02859 R15 2.53765 -0.00549 -0.00106 -0.01636 -0.01695 2.52070 R16 2.06909 0.00089 -0.00674 -0.00220 -0.00894 2.06015 R17 2.07373 0.00024 -0.00551 -0.00371 -0.00922 2.06451 A1 1.99098 -0.00145 -0.00041 0.00301 -0.00248 1.98850 A2 1.72679 -0.00004 0.02079 -0.00790 0.01540 1.74219 A3 1.61820 0.00030 0.00139 0.04118 0.04286 1.66105 A4 1.91937 -0.00132 -0.00679 0.05694 0.04671 1.96608 A5 2.00345 -0.00003 -0.01419 -0.00692 -0.01990 1.98354 A6 2.03679 0.00186 0.00296 0.00805 0.01061 2.04741 A7 2.08961 0.00132 0.02261 -0.02661 -0.00451 2.08510 A8 1.28376 -0.00085 0.00908 0.00323 0.01373 1.29749 A9 2.02237 -0.00110 -0.00278 -0.02759 -0.03139 1.99098 A10 1.82647 -0.00278 -0.02321 0.05818 0.02889 1.85536 A11 1.59646 -0.00486 0.02690 0.06610 0.09443 1.69089 A12 2.06499 -0.00936 -0.01063 -0.03667 -0.04555 2.01944 A13 2.07429 0.00361 0.01325 0.02004 0.02866 2.10295 A14 1.99715 0.00036 -0.00831 -0.02207 -0.03031 1.96685 A15 1.75992 0.00744 -0.05263 0.04062 -0.01696 1.74295 A16 2.07910 -0.00099 0.00990 0.00926 0.01928 2.09838 A17 2.08267 -0.00021 -0.00161 -0.01467 -0.01556 2.06711 A18 1.56884 -0.00317 0.01853 0.05925 0.08164 1.65048 A19 1.81683 -0.00303 0.03283 -0.04509 -0.01322 1.80361 A20 2.01228 0.00037 -0.00613 -0.02035 -0.02776 1.98452 A21 1.91843 -0.00400 -0.01786 -0.00418 -0.03178 1.88666 A22 1.68654 0.00021 -0.00630 -0.03349 -0.03716 1.64938 A23 1.68900 0.00055 0.02166 0.00662 0.03311 1.72211 A24 2.02556 0.00298 0.00093 0.03141 0.03257 2.05813 A25 2.03845 0.00017 0.00220 0.00676 0.01072 2.04917 A26 2.02749 -0.00116 -0.00133 -0.02089 -0.02288 2.00461 A27 2.21555 -0.00201 -0.02086 0.00465 -0.02379 2.19176 A28 1.98481 0.00132 0.01124 0.00024 0.01528 2.00009 A29 2.08275 0.00067 0.00958 -0.00485 0.00850 2.09125 A30 2.23843 -0.00169 -0.01080 0.01977 0.00132 2.23975 A31 1.96893 0.00070 0.00469 -0.01208 -0.00396 1.96497 A32 2.07568 0.00098 0.00597 -0.00807 0.00139 2.07707 D1 -0.68263 0.00434 -0.00024 0.18610 0.18586 -0.49677 D2 -2.78347 0.00261 -0.01882 0.13340 0.11210 -2.67137 D3 1.45283 0.00359 -0.00432 0.17430 0.17063 1.62346 D4 -0.64800 0.00186 -0.02290 0.12160 0.09687 -0.55114 D5 -2.79312 0.00252 -0.00425 0.15332 0.15018 -2.64294 D6 1.38923 0.00079 -0.02283 0.10062 0.07642 1.46565 D7 -0.05623 0.00099 -0.06697 -0.08011 -0.14560 -0.20182 D8 3.06699 0.00016 -0.08150 -0.10510 -0.18533 2.88166 D9 0.38551 0.00260 -0.07196 -0.05243 -0.12630 0.25921 D10 -2.77445 0.00178 -0.08649 -0.07742 -0.16604 -2.94049 D11 -2.03176 0.00207 -0.08400 -0.06722 -0.15026 -2.18202 D12 1.09146 0.00125 -0.09852 -0.09221 -0.19000 0.90146 D13 1.80128 0.00156 -0.06366 -0.02062 -0.08525 1.71603 D14 -1.35868 0.00073 -0.07818 -0.04561 -0.12499 -1.48367 D15 0.98584 0.00903 0.06595 -0.12279 -0.06217 0.92367 D16 2.66119 0.00939 0.06005 -0.02746 0.02935 2.69054 D17 -0.98773 0.00770 0.06295 -0.08883 -0.02817 -1.01590 D18 -0.99590 -0.00682 0.07606 -0.07834 -0.00425 -1.00014 D19 0.67945 -0.00646 0.07015 0.01700 0.08728 0.76673 D20 -2.96947 -0.00815 0.07305 -0.04438 0.02976 -2.93971 D21 2.73180 0.00283 0.08914 -0.00109 0.08532 2.81712 D22 -1.87604 0.00319 0.08324 0.09424 0.17684 -1.69920 D23 0.75823 0.00150 0.08614 0.03287 0.11932 0.87755 D24 -1.09139 -0.00234 -0.14713 0.03584 -0.11043 -1.20182 D25 1.01747 -0.00031 -0.15574 0.05310 -0.10175 0.91572 D26 3.06725 -0.00135 -0.15413 0.02646 -0.12679 2.94046 D27 3.10298 -0.00143 -0.15601 0.00903 -0.14690 2.95608 D28 -1.07135 0.00061 -0.16462 0.02629 -0.13822 -1.20957 D29 0.97843 -0.00044 -0.16301 -0.00035 -0.16326 0.81517 D30 1.07652 -0.00057 -0.15787 0.01909 -0.13952 0.93700 D31 -3.09781 0.00147 -0.16648 0.03636 -0.13084 3.05453 D32 -1.04803 0.00043 -0.16487 0.00971 -0.15589 -1.20391 D33 0.44213 0.00110 0.10977 0.10337 0.21062 0.65275 D34 -2.68652 0.00285 0.11428 0.09967 0.21202 -2.47450 D35 -1.44797 0.00176 0.12856 0.13043 0.25999 -1.18798 D36 1.70656 0.00351 0.13307 0.12673 0.26138 1.96795 D37 2.34237 -0.00074 0.12641 0.11265 0.23672 2.57908 D38 -0.78628 0.00100 0.13093 0.10895 0.23812 -0.54817 D39 0.04934 0.00260 -0.00720 -0.06084 -0.06863 -0.01930 D40 -3.07291 0.00347 0.00811 -0.03450 -0.02663 -3.09954 D41 -3.10585 0.00077 -0.01195 -0.05691 -0.07007 3.10726 D42 0.05509 0.00164 0.00336 -0.03058 -0.02807 0.02702 Item Value Threshold Converged? Maximum Force 0.004520 0.000450 NO RMS Force 0.001297 0.000300 NO Maximum Displacement 0.448609 0.001800 NO RMS Displacement 0.109559 0.001200 NO Predicted change in Energy=-3.427829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.912132 1.594198 0.011859 2 6 0 -0.003805 -0.325196 0.348561 3 6 0 1.323044 -0.255684 -0.233940 4 6 0 2.074640 1.560400 0.755906 5 6 0 1.339880 2.689102 0.239179 6 6 0 0.042535 2.694460 -0.070902 7 1 0 2.110051 -0.886746 0.136143 8 1 0 -0.039983 -0.367312 1.418713 9 1 0 -0.772708 -0.914668 -0.115637 10 1 0 -1.427349 1.393891 -0.921716 11 1 0 -1.546366 1.555092 0.880484 12 1 0 1.839210 1.216864 1.753669 13 1 0 3.109388 1.477266 0.482490 14 1 0 1.936014 3.590027 0.092676 15 1 0 -0.397476 3.600861 -0.493231 16 1 0 1.411600 -0.022447 -1.281424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150000 0.000000 3 C 2.911786 1.450748 0.000000 4 C 3.078239 2.835726 2.200649 0.000000 5 C 2.514368 3.302037 2.982598 1.442514 0.000000 6 C 1.459046 3.049004 3.220192 2.469646 1.333897 7 H 3.912048 2.197464 1.074514 2.524655 3.659299 8 H 2.566594 1.071591 2.145127 2.937179 3.554854 9 H 2.515969 1.074322 2.200098 3.872071 4.192383 10 H 1.084958 2.568140 3.280061 3.886653 3.268456 11 H 1.076239 2.489562 3.571326 3.623152 3.166648 12 H 3.278135 2.783699 2.526938 1.081192 2.170367 13 H 4.050653 3.599831 2.589867 1.073485 2.158450 14 H 3.478764 4.376911 3.907928 2.139737 1.090186 15 H 2.132295 4.034541 4.230883 3.440230 2.094310 16 H 3.112210 2.179881 1.076784 2.663783 3.109642 6 7 8 9 10 6 C 0.000000 7 H 4.140353 0.000000 8 H 3.405908 2.556843 0.000000 9 H 3.700328 2.893868 1.786257 0.000000 10 H 2.139141 4.339766 3.241023 2.531356 0.000000 11 H 2.174374 4.459372 2.500903 2.773178 1.813305 12 H 2.956414 2.667381 2.480559 3.854847 4.226042 13 H 3.345652 2.589823 3.767960 4.598888 4.749814 14 H 2.100966 4.480365 4.617734 5.260498 4.142971 15 H 1.092490 5.179037 4.419246 4.546799 2.472843 16 H 3.274337 1.801206 3.084926 2.631790 3.192966 11 12 13 14 15 11 H 0.000000 12 H 3.512687 0.000000 13 H 4.673382 1.815780 0.000000 14 H 4.109570 2.898304 2.447962 0.000000 15 H 2.718862 3.966707 4.214236 2.405947 0.000000 16 H 3.988989 3.306136 2.871065 3.900401 4.125817 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 -0.283279 -1.567134 0.066561 2 6 0 1.610104 -0.567807 0.263912 3 6 0 1.508181 0.654543 -0.510776 4 6 0 -0.331239 1.497200 0.354855 5 6 0 -1.438012 0.663540 -0.046282 6 6 0 -1.407917 -0.665284 -0.158546 7 1 0 2.116739 1.504624 -0.262583 8 1 0 1.648609 -0.442215 1.327422 9 1 0 2.221569 -1.381558 -0.079726 10 1 0 -0.065521 -2.210797 -0.779260 11 1 0 -0.231191 -2.062895 1.020394 12 1 0 0.014129 1.423052 1.376715 13 1 0 -0.274198 2.481192 -0.070443 14 1 0 -2.353679 1.206795 -0.280657 15 1 0 -2.300625 -1.187566 -0.510441 16 1 0 1.277147 0.579020 -1.559768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3895230 3.4092196 2.1484053 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8171627407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.006935 -0.002953 0.008110 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.159490305548 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0076 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 0.029054276 -0.060683975 0.009426706 2 6 -0.018261293 0.065357418 -0.015106755 3 6 0.013367503 0.060082642 0.030719746 4 6 -0.020358995 -0.059105115 -0.027027199 5 6 0.008661261 -0.003744578 0.004077241 6 6 -0.013155108 -0.005717639 -0.003011574 7 1 0.000543674 0.000406376 0.003045698 8 1 -0.002323534 0.000685324 0.005942761 9 1 -0.001474568 0.002431807 -0.004974204 10 1 -0.000520025 -0.002328929 0.001778735 11 1 0.001556535 -0.002218522 0.002367051 12 1 -0.000525876 -0.001238584 -0.001620376 13 1 0.002450254 -0.001108878 0.000019971 14 1 0.001974971 0.002508497 -0.002629819 15 1 -0.001242955 0.002336568 -0.002792586 16 1 0.000253880 0.002337588 -0.000215394 ------------------------------------------------------------------- Cartesian Forces: Max 0.065357418 RMS 0.020049276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070323953 RMS 0.010629600 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.86D-03 DEPred=-3.43D-03 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 9.60D-01 DXNew= 2.0182D+00 2.8795D+00 Trust test= 8.33D-01 RLast= 9.60D-01 DXMaxT set to 2.02D+00 ITU= 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00498 0.01324 0.01415 0.01785 Eigenvalues --- 0.02015 0.02822 0.03710 0.04098 0.04404 Eigenvalues --- 0.05376 0.05768 0.06706 0.07082 0.07688 Eigenvalues --- 0.07843 0.08628 0.10181 0.11108 0.12101 Eigenvalues --- 0.14428 0.15978 0.16097 0.16314 0.19399 Eigenvalues --- 0.21684 0.29382 0.31272 0.32262 0.32486 Eigenvalues --- 0.32690 0.32789 0.32846 0.33154 0.33333 Eigenvalues --- 0.34951 0.35984 0.38109 0.53054 0.70863 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.80203558D-03 EMin= 4.81276649D-04 Quartic linear search produced a step of 0.24508. Iteration 1 RMS(Cart)= 0.08125267 RMS(Int)= 0.00366722 Iteration 2 RMS(Cart)= 0.00444571 RMS(Int)= 0.00144344 Iteration 3 RMS(Cart)= 0.00000961 RMS(Int)= 0.00144342 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00144342 Iteration 1 RMS(Cart)= 0.00010152 RMS(Int)= 0.00003296 Iteration 2 RMS(Cart)= 0.00001955 RMS(Int)= 0.00003571 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00003766 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00003778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.05948 0.00000 0.00000 0.00000 4.06291 R2 2.75720 -0.00546 -0.00042 0.00128 0.00092 2.75812 R3 4.85016 -0.01634 -0.01976 -0.02562 -0.04596 4.80420 R4 2.05027 -0.00085 0.00202 0.00010 0.00211 2.05239 R5 2.03380 0.00107 -0.00266 -0.00040 -0.00306 2.03074 R6 2.74152 -0.00592 0.00843 -0.01387 -0.00492 2.73659 R7 2.02501 0.01363 -0.00335 0.00976 0.00725 2.03226 R8 2.03017 0.00187 -0.00448 -0.00112 -0.00560 2.02458 R9 4.15862 -0.07032 0.00000 0.00000 0.00000 4.15862 R10 2.03054 0.00121 -0.00392 -0.00138 -0.00531 2.02523 R11 2.03483 0.00074 0.00150 -0.00012 0.00138 2.03621 R12 2.72596 0.00042 -0.00579 0.00407 -0.00180 2.72416 R13 2.04316 -0.00099 -0.00007 -0.00110 -0.00117 2.04199 R14 2.02859 0.00244 -0.00231 0.00131 -0.00099 2.02760 R15 2.52070 0.01122 -0.00415 0.01748 0.01329 2.53399 R16 2.06015 0.00351 -0.00219 0.00190 -0.00029 2.05986 R17 2.06451 0.00352 -0.00226 0.00304 0.00078 2.06529 A1 1.98850 -0.00208 -0.00061 -0.02051 -0.02415 1.96435 A2 1.74219 -0.00103 0.00377 0.01130 0.01669 1.75888 A3 1.66105 -0.00049 0.01050 -0.00048 0.01026 1.67132 A4 1.96608 -0.00095 0.01145 -0.00425 0.00539 1.97146 A5 1.98354 0.00015 -0.00488 0.00119 -0.00294 1.98060 A6 2.04741 0.00292 0.00260 0.00705 0.00995 2.05736 A7 2.08510 0.00092 -0.00110 0.00640 0.00500 2.09010 A8 1.29749 -0.00333 0.00336 -0.01365 -0.00946 1.28803 A9 1.99098 -0.00051 -0.00769 -0.00051 -0.00863 1.98235 A10 1.85536 0.00033 0.00708 -0.00158 0.00246 1.85782 A11 1.69089 -0.00914 0.02314 -0.00703 0.01743 1.70832 A12 2.01944 -0.00804 -0.01116 0.00098 -0.00949 2.00994 A13 2.10295 0.00270 0.00702 0.00587 0.01170 2.11465 A14 1.96685 0.00005 -0.00743 0.01045 0.00298 1.96983 A15 1.74295 0.00919 -0.00416 -0.02053 -0.02751 1.71544 A16 2.09838 -0.00286 0.00472 -0.00534 -0.00015 2.09823 A17 2.06711 0.00031 -0.00381 0.00864 0.00499 2.07210 A18 1.65048 -0.00621 0.02001 -0.00124 0.02088 1.67136 A19 1.80361 -0.00277 -0.00324 0.00832 0.00493 1.80854 A20 1.98452 0.00207 -0.00680 0.00415 -0.00316 1.98137 A21 1.88666 -0.00725 -0.00779 -0.04433 -0.05741 1.82924 A22 1.64938 0.00155 -0.00911 -0.00629 -0.01385 1.63553 A23 1.72211 0.00200 0.00811 0.01041 0.02166 1.74377 A24 2.05813 0.00232 0.00798 0.01367 0.02073 2.07886 A25 2.04917 0.00086 0.00263 0.00981 0.01336 2.06254 A26 2.00461 -0.00083 -0.00561 0.00152 -0.00474 1.99987 A27 2.19176 -0.00264 -0.00583 -0.00918 -0.01992 2.17184 A28 2.00009 0.00180 0.00374 0.00744 0.01352 2.01361 A29 2.09125 0.00082 0.00208 0.00144 0.00579 2.09705 A30 2.23975 -0.00387 0.00032 -0.00368 -0.00820 2.23155 A31 1.96497 0.00177 -0.00097 0.00064 0.00192 1.96689 A32 2.07707 0.00205 0.00034 0.00274 0.00536 2.08243 D1 -0.49677 0.00406 0.04555 0.04474 0.09016 -0.40661 D2 -2.67137 0.00498 0.02747 0.04193 0.06847 -2.60290 D3 1.62346 0.00260 0.04182 0.04350 0.08545 1.70892 D4 -0.55114 0.00352 0.02374 0.04069 0.06376 -0.48738 D5 -2.64294 0.00177 0.03681 0.04494 0.08228 -2.56066 D6 1.46565 0.00270 0.01873 0.04212 0.06058 1.52623 D7 -0.20182 0.00006 -0.03568 -0.08237 -0.11674 -0.31856 D8 2.88166 -0.00097 -0.04542 -0.08857 -0.13300 2.74866 D9 0.25921 0.00320 -0.03095 -0.07731 -0.10911 0.15010 D10 -2.94049 0.00216 -0.04069 -0.08351 -0.12537 -3.06586 D11 -2.18202 0.00268 -0.03683 -0.08394 -0.12005 -2.30207 D12 0.90146 0.00164 -0.04656 -0.09013 -0.13632 0.76515 D13 1.71603 -0.00013 -0.02089 -0.09291 -0.11415 1.60188 D14 -1.48367 -0.00116 -0.03063 -0.09910 -0.13041 -1.61408 D15 0.92367 0.01247 -0.01524 0.03186 0.01404 0.93771 D16 2.69054 0.01000 0.00719 0.01591 0.02162 2.71217 D17 -1.01590 0.00973 -0.00690 0.03173 0.02395 -0.99195 D18 -1.00014 -0.00572 -0.00104 0.05499 0.05284 -0.94731 D19 0.76673 -0.00820 0.02139 0.03904 0.06042 0.82715 D20 -2.93971 -0.00847 0.00729 0.05486 0.06275 -2.87696 D21 2.81712 0.00251 0.02091 0.02479 0.04418 2.86130 D22 -1.69920 0.00004 0.04334 0.00884 0.05177 -1.64743 D23 0.87755 -0.00023 0.02924 0.02466 0.05410 0.93165 D24 -1.20182 -0.00335 -0.02706 -0.09223 -0.11894 -1.32076 D25 0.91572 -0.00226 -0.02494 -0.09292 -0.11720 0.79852 D26 2.94046 -0.00246 -0.03107 -0.09098 -0.12161 2.81885 D27 2.95608 -0.00067 -0.03600 -0.08225 -0.11824 2.83784 D28 -1.20957 0.00043 -0.03388 -0.08293 -0.11649 -1.32606 D29 0.81517 0.00022 -0.04001 -0.08100 -0.12090 0.69427 D30 0.93700 -0.00040 -0.03419 -0.08791 -0.12246 0.81454 D31 3.05453 0.00069 -0.03207 -0.08860 -0.12071 2.93382 D32 -1.20391 0.00049 -0.03820 -0.08666 -0.12513 -1.32904 D33 0.65275 -0.00055 0.05162 0.07909 0.12868 0.78143 D34 -2.47450 0.00177 0.05196 0.10377 0.15430 -2.32020 D35 -1.18798 0.00106 0.06372 0.10858 0.17292 -1.01506 D36 1.96795 0.00337 0.06406 0.13326 0.19854 2.16649 D37 2.57908 -0.00246 0.05801 0.06751 0.12384 2.70293 D38 -0.54817 -0.00015 0.05836 0.09219 0.14947 -0.39870 D39 -0.01930 0.00232 -0.01682 0.00361 -0.01352 -0.03282 D40 -3.09954 0.00344 -0.00653 0.01023 0.00382 -3.09571 D41 3.10726 -0.00010 -0.01717 -0.02221 -0.04025 3.06701 D42 0.02702 0.00102 -0.00688 -0.01559 -0.02291 0.00412 Item Value Threshold Converged? Maximum Force 0.015061 0.000450 NO RMS Force 0.002552 0.000300 NO Maximum Displacement 0.351026 0.001800 NO RMS Displacement 0.082439 0.001200 NO Predicted change in Energy=-1.857863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917502 1.597501 0.065058 2 6 0 0.019703 -0.320556 0.320414 3 6 0 1.336399 -0.215772 -0.273262 4 6 0 2.038763 1.557921 0.823802 5 6 0 1.355414 2.667222 0.206882 6 6 0 0.051430 2.675590 -0.105610 7 1 0 2.127130 -0.862657 0.050524 8 1 0 0.004676 -0.363185 1.394891 9 1 0 -0.745740 -0.919253 -0.130664 10 1 0 -1.519887 1.413012 -0.819622 11 1 0 -1.478336 1.566312 0.981190 12 1 0 1.690793 1.191636 1.778996 13 1 0 3.096268 1.464503 0.668245 14 1 0 1.982928 3.523849 -0.039258 15 1 0 -0.371961 3.546856 -0.611651 16 1 0 1.416463 0.077131 -1.307106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150000 0.000000 3 C 2.912471 1.448143 0.000000 4 C 3.052337 2.803334 2.200649 0.000000 5 C 2.516061 3.274726 2.922765 1.441563 0.000000 6 C 1.459532 3.026449 3.168474 2.462211 1.340930 7 H 3.914380 2.192707 1.071706 2.542630 3.616633 8 H 2.542274 1.075427 2.139615 2.855574 3.524092 9 H 2.530190 1.071360 2.202390 3.847188 4.170322 10 H 1.086077 2.583656 3.333139 3.922478 3.300623 11 H 1.074619 2.498203 3.559804 3.520629 3.137147 12 H 3.147302 2.684535 2.513594 1.080575 2.182058 13 H 4.061018 3.573888 2.609004 1.072959 2.165632 14 H 3.483416 4.331635 3.802305 2.147758 1.090032 15 H 2.134369 3.997376 4.146127 3.439183 2.104181 16 H 3.105117 2.181265 1.077514 2.668476 3.000743 6 7 8 9 10 6 C 0.000000 7 H 4.105131 0.000000 8 H 3.389372 2.561564 0.000000 9 H 3.682256 2.879135 1.788757 0.000000 10 H 2.138447 4.385951 3.222303 2.552142 0.000000 11 H 2.179866 4.445831 2.468488 2.819743 1.807802 12 H 2.905404 2.719949 2.325510 3.746911 4.136459 13 H 3.366990 2.595473 3.664206 4.591467 4.850288 14 H 2.110599 4.389794 4.591220 5.214896 4.163450 15 H 1.092905 5.111529 4.410950 4.507459 2.431928 16 H 3.171577 1.797612 3.080229 2.655545 3.262572 11 12 13 14 15 11 H 0.000000 12 H 3.289416 0.000000 13 H 4.586426 1.812066 0.000000 14 H 4.105315 2.971634 2.445607 0.000000 15 H 2.771959 3.939189 4.242987 2.423565 0.000000 16 H 3.979173 3.292628 2.940843 3.715937 3.964985 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 -0.302340 -1.563462 0.121381 2 6 0 1.600122 -0.567863 0.230563 3 6 0 1.474340 0.643709 -0.552630 4 6 0 -0.311133 1.473147 0.430719 5 6 0 -1.408856 0.687646 -0.075340 6 6 0 -1.395902 -0.648322 -0.189867 7 1 0 2.108134 1.484208 -0.351582 8 1 0 1.642379 -0.421793 1.295186 9 1 0 2.211409 -1.382266 -0.102437 10 1 0 -0.107605 -2.287994 -0.663918 11 1 0 -0.262582 -1.980822 1.110843 12 1 0 0.060204 1.277470 1.426441 13 1 0 -0.234786 2.496994 0.119029 14 1 0 -2.275406 1.257544 -0.410714 15 1 0 -2.259899 -1.156434 -0.625495 16 1 0 1.180765 0.563966 -1.586308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3738116 3.4582157 2.1977414 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.1576819642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.001156 -0.002962 0.004603 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.156938195310 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0075 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 0.030935941 -0.054409666 0.005028010 2 6 -0.017954936 0.063576999 -0.009776643 3 6 0.009839803 0.055125471 0.031806407 4 6 -0.019911495 -0.052563537 -0.031923703 5 6 0.006568190 -0.006007858 0.005577306 6 6 -0.011613942 -0.007100350 -0.002564676 7 1 0.002225501 0.000634966 0.004231539 8 1 -0.002507070 -0.001284193 0.004793285 9 1 -0.002769999 0.003173528 -0.005954338 10 1 -0.000079846 -0.002575660 0.002163590 11 1 0.002472681 -0.003130864 0.003199094 12 1 -0.000448026 -0.000012241 -0.001337768 13 1 0.002302586 -0.000623300 0.000008108 14 1 0.001035250 0.001709945 -0.002126529 15 1 0.000046145 0.001485907 -0.003057305 16 1 -0.000140785 0.002000853 -0.000066377 ------------------------------------------------------------------- Cartesian Forces: Max 0.063576999 RMS 0.018933749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066647633 RMS 0.010147416 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.55D-03 DEPred=-1.86D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.83D-01 DXNew= 3.3941D+00 2.0488D+00 Trust test= 1.37D+00 RLast= 6.83D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00289 0.01332 0.01443 0.01809 Eigenvalues --- 0.02143 0.02899 0.03596 0.03926 0.04472 Eigenvalues --- 0.05117 0.06004 0.06167 0.06923 0.07588 Eigenvalues --- 0.07713 0.08639 0.09587 0.10461 0.12081 Eigenvalues --- 0.14604 0.14990 0.15977 0.16563 0.17897 Eigenvalues --- 0.21221 0.27865 0.31038 0.31860 0.32455 Eigenvalues --- 0.32540 0.32807 0.32849 0.32912 0.33214 Eigenvalues --- 0.34799 0.35010 0.40143 0.49977 0.63376 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.33602618D-03 EMin= 5.61566704D-04 Quartic linear search produced a step of 1.34044. Iteration 1 RMS(Cart)= 0.12756267 RMS(Int)= 0.02836748 Iteration 2 RMS(Cart)= 0.03142618 RMS(Int)= 0.00563003 Iteration 3 RMS(Cart)= 0.00071622 RMS(Int)= 0.00559764 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00559764 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00559764 Iteration 1 RMS(Cart)= 0.00025691 RMS(Int)= 0.00005397 Iteration 2 RMS(Cart)= 0.00002109 RMS(Int)= 0.00005608 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00005659 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00005668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.05775 0.00000 0.00000 0.00000 4.06291 R2 2.75812 -0.00814 0.00123 -0.02239 -0.02245 2.73567 R3 4.80420 -0.01520 -0.06160 -0.08276 -0.14694 4.65726 R4 2.05239 -0.00128 0.00283 -0.00500 -0.00217 2.05022 R5 2.03074 0.00153 -0.00410 0.00016 -0.00394 2.02679 R6 2.73659 -0.00571 -0.00660 -0.03333 -0.03837 2.69822 R7 2.03226 0.01164 0.00972 0.02784 0.04430 2.07657 R8 2.02458 0.00271 -0.00750 0.00385 -0.00365 2.02092 R9 4.15862 -0.06665 0.00000 0.00000 0.00000 4.15862 R10 2.02523 0.00254 -0.00711 0.00294 -0.00417 2.02106 R11 2.03621 0.00060 0.00185 0.00507 0.00692 2.04312 R12 2.72416 -0.00403 -0.00241 -0.01184 -0.01190 2.71226 R13 2.04199 -0.00103 -0.00156 -0.00984 -0.01141 2.03059 R14 2.02760 0.00232 -0.00133 0.00588 0.00454 2.03214 R15 2.53399 0.00623 0.01782 0.02829 0.04680 2.58079 R16 2.05986 0.00242 -0.00039 0.01460 0.01421 2.07407 R17 2.06529 0.00258 0.00105 0.01492 0.01597 2.08126 A1 1.96435 -0.00171 -0.03238 -0.05055 -0.09423 1.87012 A2 1.75888 -0.00113 0.02237 -0.01585 0.01657 1.77545 A3 1.67132 -0.00118 0.01376 -0.00382 0.00873 1.68005 A4 1.97146 -0.00013 0.00722 0.01988 0.02032 1.99178 A5 1.98060 -0.00002 -0.00394 0.02787 0.02686 2.00746 A6 2.05736 0.00312 0.01334 0.02510 0.03773 2.09509 A7 2.09010 0.00030 0.00670 -0.04752 -0.04503 2.04506 A8 1.28803 -0.00398 -0.01268 -0.04998 -0.05501 1.23302 A9 1.98235 -0.00020 -0.01156 -0.00200 -0.01495 1.96740 A10 1.85782 -0.00087 0.00329 0.04739 0.03737 1.89519 A11 1.70832 -0.00859 0.02337 -0.06271 -0.02958 1.67874 A12 2.00994 -0.00706 -0.01272 0.01592 0.00382 2.01376 A13 2.11465 0.00301 0.01569 0.00125 0.01567 2.13032 A14 1.96983 -0.00071 0.00400 0.02656 0.02966 1.99949 A15 1.71544 0.00836 -0.03688 0.06439 0.02008 1.73552 A16 2.09823 -0.00241 -0.00020 -0.01641 -0.01438 2.08386 A17 2.07210 0.00018 0.00669 0.01385 0.02055 2.09265 A18 1.67136 -0.00579 0.02799 -0.03279 0.00261 1.67397 A19 1.80854 -0.00296 0.00660 -0.06712 -0.06168 1.74685 A20 1.98137 0.00211 -0.00423 0.01854 0.01262 1.99398 A21 1.82924 -0.00748 -0.07696 -0.06328 -0.15179 1.67746 A22 1.63553 0.00210 -0.01857 -0.00331 -0.01610 1.61943 A23 1.74377 0.00273 0.02904 -0.01172 0.02702 1.77079 A24 2.07886 0.00163 0.02779 0.03060 0.04982 2.12869 A25 2.06254 0.00059 0.01791 0.01765 0.03480 2.09734 A26 1.99987 -0.00055 -0.00635 -0.00408 -0.01437 1.98550 A27 2.17184 -0.00148 -0.02670 0.03441 -0.00714 2.16470 A28 2.01361 0.00148 0.01812 -0.00667 0.01829 2.03190 A29 2.09705 -0.00007 0.00777 -0.02826 -0.01410 2.08295 A30 2.23155 -0.00317 -0.01099 0.02671 -0.00303 2.22852 A31 1.96689 0.00227 0.00257 -0.00789 0.00376 1.97065 A32 2.08243 0.00083 0.00719 -0.01839 -0.00192 2.08051 D1 -0.40661 0.00421 0.12086 0.15001 0.26395 -0.14266 D2 -2.60290 0.00519 0.09178 0.15953 0.24631 -2.35659 D3 1.70892 0.00270 0.11455 0.14947 0.26150 1.97041 D4 -0.48738 0.00368 0.08547 0.15898 0.24386 -0.24352 D5 -2.56066 0.00196 0.11029 0.14320 0.25175 -2.30891 D6 1.52623 0.00294 0.08121 0.15272 0.23411 1.76034 D7 -0.31856 0.00011 -0.15648 -0.08851 -0.23522 -0.55378 D8 2.74866 -0.00102 -0.17828 -0.08267 -0.25240 2.49627 D9 0.15010 0.00299 -0.14626 -0.07297 -0.22720 -0.07710 D10 -3.06586 0.00187 -0.16805 -0.06713 -0.24438 2.97294 D11 -2.30207 0.00267 -0.16092 -0.05321 -0.21093 -2.51301 D12 0.76515 0.00155 -0.18272 -0.04738 -0.22810 0.53704 D13 1.60188 -0.00067 -0.15301 -0.11365 -0.26939 1.33249 D14 -1.61408 -0.00179 -0.17481 -0.10781 -0.28657 -1.90065 D15 0.93771 0.01124 0.01882 -0.06883 -0.05995 0.87776 D16 2.71217 0.00894 0.02898 -0.07197 -0.04846 2.66371 D17 -0.99195 0.00937 0.03210 -0.03475 -0.00620 -0.99814 D18 -0.94731 -0.00673 0.07082 -0.03507 0.03268 -0.91463 D19 0.82715 -0.00904 0.08099 -0.03821 0.04416 0.87131 D20 -2.87696 -0.00861 0.08411 -0.00099 0.08642 -2.79054 D21 2.86130 0.00115 0.05923 -0.11312 -0.06080 2.80050 D22 -1.64743 -0.00115 0.06939 -0.11626 -0.04931 -1.69674 D23 0.93165 -0.00072 0.07251 -0.07904 -0.00705 0.92460 D24 -1.32076 -0.00291 -0.15944 0.05627 -0.10059 -1.42135 D25 0.79852 -0.00222 -0.15709 0.07255 -0.08070 0.71782 D26 2.81885 -0.00189 -0.16301 0.06578 -0.09517 2.72368 D27 2.83784 -0.00081 -0.15849 0.06742 -0.09068 2.74716 D28 -1.32606 -0.00012 -0.15615 0.08370 -0.07079 -1.39685 D29 0.69427 0.00021 -0.16207 0.07693 -0.08525 0.60901 D30 0.81454 -0.00051 -0.16415 0.07375 -0.09129 0.72325 D31 2.93382 0.00018 -0.16181 0.09003 -0.07139 2.86243 D32 -1.32904 0.00051 -0.16772 0.08326 -0.08586 -1.41490 D33 0.78143 -0.00122 0.17249 0.03323 0.19821 0.97964 D34 -2.32020 0.00114 0.20684 0.04909 0.25069 -2.06951 D35 -1.01506 0.00031 0.23179 0.06503 0.29914 -0.71592 D36 2.16649 0.00268 0.26613 0.08089 0.35162 2.51811 D37 2.70293 -0.00258 0.16601 -0.01498 0.14523 2.84816 D38 -0.39870 -0.00021 0.20035 0.00087 0.19770 -0.20100 D39 -0.03282 0.00232 -0.01813 -0.01165 -0.03137 -0.06419 D40 -3.09571 0.00347 0.00513 -0.01838 -0.01345 -3.10917 D41 3.06701 -0.00013 -0.05395 -0.02767 -0.08459 2.98242 D42 0.00412 0.00103 -0.03070 -0.03439 -0.06667 -0.06256 Item Value Threshold Converged? Maximum Force 0.010086 0.000450 NO RMS Force 0.002254 0.000300 NO Maximum Displacement 0.525403 0.001800 NO RMS Displacement 0.154732 0.001200 NO Predicted change in Energy=-6.935170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948532 1.610043 0.185337 2 6 0 0.042169 -0.297833 0.217244 3 6 0 1.366246 -0.131637 -0.290614 4 6 0 2.012226 1.576119 0.937854 5 6 0 1.379886 2.586949 0.138878 6 6 0 0.047332 2.602440 -0.159770 7 1 0 2.139201 -0.797229 0.030881 8 1 0 -0.035814 -0.383950 1.309956 9 1 0 -0.711513 -0.828108 -0.325382 10 1 0 -1.714527 1.448195 -0.565748 11 1 0 -1.331944 1.559465 1.185720 12 1 0 1.551067 1.180386 1.824060 13 1 0 3.081281 1.461572 0.917645 14 1 0 2.042042 3.333995 -0.317289 15 1 0 -0.349206 3.400901 -0.806459 16 1 0 1.516628 0.278802 -1.279484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149999 0.000000 3 C 2.935674 1.427838 0.000000 4 C 3.055081 2.812846 2.200649 0.000000 5 C 2.525477 3.180817 2.752338 1.435268 0.000000 6 C 1.447652 2.924679 3.038393 2.473645 1.365697 7 H 3.918279 2.163716 1.069500 2.543915 3.469998 8 H 2.464514 1.098871 2.142722 2.859161 3.493118 9 H 2.502318 1.069426 2.191658 3.846405 4.031390 10 H 1.084930 2.597628 3.473145 4.020681 3.371743 11 H 1.072533 2.505132 3.509931 3.353385 3.083119 12 H 3.019605 2.654008 2.495478 1.074539 2.201719 13 H 4.098501 3.580820 2.634302 1.075364 2.183507 14 H 3.488291 4.180357 3.531008 2.160185 1.097550 15 H 2.133079 3.857690 3.960770 3.456706 2.132120 16 H 3.161474 2.178699 1.081175 2.616341 2.712562 6 7 8 9 10 6 C 0.000000 7 H 3.996249 0.000000 8 H 3.329494 2.556857 0.000000 9 H 3.517376 2.873055 1.824329 0.000000 10 H 2.145052 4.499901 3.113374 2.499074 0.000000 11 H 2.191014 4.351609 2.339284 2.892900 1.796215 12 H 2.866886 2.733560 2.286841 3.711256 4.055491 13 H 3.415736 2.603084 3.643644 4.601417 5.020001 14 H 2.130458 4.147007 4.559444 4.990515 4.210675 15 H 1.101358 4.951525 4.347704 4.271677 2.394809 16 H 2.968482 1.806239 3.091038 2.664615 3.509596 11 12 13 14 15 11 H 0.000000 12 H 2.977068 0.000000 13 H 4.422443 1.800614 0.000000 14 H 4.097777 3.076437 2.472054 0.000000 15 H 2.885384 3.932093 4.301369 2.441686 0.000000 16 H 3.978906 3.232032 2.945244 3.245933 3.667778 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 -0.328988 -1.577049 0.234609 2 6 0 1.570743 -0.576508 0.123088 3 6 0 1.393696 0.660636 -0.567455 4 6 0 -0.319148 1.460749 0.558973 5 6 0 -1.324867 0.713215 -0.140826 6 6 0 -1.329514 -0.648327 -0.247180 7 1 0 2.052991 1.476756 -0.359831 8 1 0 1.657607 -0.497813 1.215691 9 1 0 2.107096 -1.395316 -0.307669 10 1 0 -0.160972 -2.440621 -0.400282 11 1 0 -0.275179 -1.814076 1.279238 12 1 0 0.080427 1.133332 1.501190 13 1 0 -0.213330 2.516985 0.387000 14 1 0 -2.077338 1.297828 -0.685465 15 1 0 -2.124779 -1.139115 -0.829991 16 1 0 0.981942 0.665736 -1.567141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2234265 3.6569910 2.2981634 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8489563504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.004584 -0.003022 0.002360 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.150355274374 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0072 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 0.034661582 -0.037061424 -0.004278320 2 6 -0.021013047 0.052307375 0.011072479 3 6 0.008385048 0.040411098 0.026498400 4 6 -0.020995096 -0.035881011 -0.041302283 5 6 -0.000742104 -0.006054969 0.010067882 6 6 -0.005434773 -0.004359746 0.000133542 7 1 0.005399168 0.002013036 0.005419125 8 1 -0.001075593 -0.006719240 -0.006455800 9 1 -0.003520342 0.004678136 -0.004957828 10 1 0.000089214 -0.000989209 0.001445115 11 1 0.004898299 -0.004842446 0.003760736 12 1 -0.002282482 0.001609206 0.000913306 13 1 0.000704624 0.001717637 -0.000417839 14 1 -0.002337501 -0.001569055 0.000950295 15 1 0.004479476 -0.003352462 -0.002248565 16 1 -0.001216472 -0.001906926 -0.000600245 ------------------------------------------------------------------- Cartesian Forces: Max 0.052307375 RMS 0.015979980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052749692 RMS 0.008348005 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -6.58D-03 DEPred=-6.94D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.19D+00 DXNew= 3.4456D+00 3.5729D+00 Trust test= 9.49D-01 RLast= 1.19D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00329 0.01350 0.01522 0.01800 Eigenvalues --- 0.02058 0.02485 0.03334 0.03807 0.04637 Eigenvalues --- 0.05155 0.05952 0.06598 0.06901 0.07654 Eigenvalues --- 0.07885 0.08484 0.08963 0.09910 0.11630 Eigenvalues --- 0.14472 0.15332 0.15919 0.16790 0.17397 Eigenvalues --- 0.20497 0.28930 0.30895 0.31597 0.32493 Eigenvalues --- 0.32621 0.32799 0.32848 0.33028 0.33310 Eigenvalues --- 0.34734 0.35041 0.42972 0.47663 0.74352 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.80471800D-03 EMin= 9.88520894D-04 Quartic linear search produced a step of 0.59190. Iteration 1 RMS(Cart)= 0.11978876 RMS(Int)= 0.01720421 Iteration 2 RMS(Cart)= 0.01726675 RMS(Int)= 0.00546299 Iteration 3 RMS(Cart)= 0.00023244 RMS(Int)= 0.00545869 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00545869 Iteration 1 RMS(Cart)= 0.00037686 RMS(Int)= 0.00016244 Iteration 2 RMS(Cart)= 0.00009926 RMS(Int)= 0.00017779 Iteration 3 RMS(Cart)= 0.00002783 RMS(Int)= 0.00018690 Iteration 4 RMS(Cart)= 0.00000783 RMS(Int)= 0.00018976 Iteration 5 RMS(Cart)= 0.00000221 RMS(Int)= 0.00019059 Iteration 6 RMS(Cart)= 0.00000062 RMS(Int)= 0.00019083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.04632 0.00000 0.00000 0.00000 4.06291 R2 2.73567 -0.01339 -0.01329 -0.02496 -0.04063 2.69504 R3 4.65726 -0.01135 -0.08698 0.03397 -0.05379 4.60347 R4 2.05022 -0.00092 -0.00128 -0.00076 -0.00204 2.04818 R5 2.02679 0.00199 -0.00233 0.00376 0.00143 2.02822 R6 2.69822 -0.00160 -0.02271 -0.00608 -0.02744 2.67078 R7 2.07657 -0.00141 0.02622 -0.00437 0.02866 2.10523 R8 2.02092 0.00268 -0.00216 0.00511 0.00295 2.02387 R9 4.15862 -0.05275 0.00000 0.00000 0.00000 4.15862 R10 2.02106 0.00428 -0.00247 0.00825 0.00578 2.02684 R11 2.04312 -0.00034 0.00410 0.00118 0.00528 2.04841 R12 2.71226 -0.01496 -0.00704 -0.02506 -0.02914 2.68312 R13 2.03059 0.00114 -0.00675 0.00294 -0.00381 2.02677 R14 2.03214 0.00053 0.00269 0.00213 0.00482 2.03696 R15 2.58079 -0.01109 0.02770 0.00067 0.02877 2.60957 R16 2.07407 -0.00287 0.00841 -0.00315 0.00526 2.07933 R17 2.08126 -0.00272 0.00945 -0.00297 0.00648 2.08775 A1 1.87012 0.00293 -0.05577 -0.00842 -0.07375 1.79637 A2 1.77545 -0.00108 0.00981 0.00865 0.02982 1.80527 A3 1.68005 -0.00387 0.00517 -0.02452 -0.02348 1.65657 A4 1.99178 0.00305 0.01203 0.02235 0.02490 2.01668 A5 2.00746 -0.00073 0.01590 0.00500 0.02392 2.03138 A6 2.09509 0.00086 0.02233 0.00403 0.02362 2.11871 A7 2.04506 -0.00105 -0.02665 -0.02378 -0.05342 1.99164 A8 1.23302 -0.00434 -0.03256 -0.02852 -0.05095 1.18207 A9 1.96740 0.00114 -0.00885 0.00779 -0.00250 1.96490 A10 1.89519 -0.00447 0.02212 0.00357 0.01187 1.90707 A11 1.67874 -0.00398 -0.01751 -0.03938 -0.04660 1.63214 A12 2.01376 -0.00613 0.00226 0.00357 0.00614 2.01990 A13 2.13032 0.00265 0.00927 0.00193 0.00976 2.14008 A14 1.99949 -0.00054 0.01756 0.00465 0.02088 2.02037 A15 1.73552 0.00341 0.01189 -0.00704 -0.00155 1.73398 A16 2.08386 -0.00060 -0.00851 0.00495 -0.00185 2.08201 A17 2.09265 0.00033 0.01216 0.00738 0.01836 2.11101 A18 1.67397 -0.00249 0.00155 -0.03529 -0.02781 1.64616 A19 1.74685 -0.00207 -0.03651 0.00356 -0.03327 1.71358 A20 1.99398 0.00072 0.00747 0.00659 0.01196 2.00594 A21 1.67746 -0.00173 -0.08984 -0.01268 -0.10847 1.56899 A22 1.61943 0.00092 -0.00953 -0.00198 -0.00829 1.61115 A23 1.77079 0.00195 0.01599 0.00728 0.03017 1.80096 A24 2.12869 0.00055 0.02949 0.00016 0.02094 2.14963 A25 2.09734 -0.00193 0.02060 -0.00212 0.01798 2.11532 A26 1.98550 0.00104 -0.00850 0.00528 -0.00621 1.97930 A27 2.16470 0.00031 -0.00423 -0.00163 -0.01910 2.14560 A28 2.03190 0.00043 0.01082 0.00447 0.02079 2.05269 A29 2.08295 -0.00091 -0.00834 -0.00544 -0.00887 2.07408 A30 2.22852 -0.00381 -0.00180 -0.01577 -0.03630 2.19222 A31 1.97065 0.00480 0.00223 0.01897 0.03009 2.00074 A32 2.08051 -0.00106 -0.00114 -0.00492 0.00296 2.08347 D1 -0.14266 0.00158 0.15623 0.05725 0.20728 0.06462 D2 -2.35659 0.00232 0.14579 0.07344 0.21495 -2.14164 D3 1.97041 0.00149 0.15478 0.06349 0.21616 2.18657 D4 -0.24352 0.00223 0.14434 0.07968 0.22383 -0.01969 D5 -2.30891 0.00136 0.14901 0.06665 0.21299 -2.09592 D6 1.76034 0.00210 0.13857 0.08285 0.22066 1.98101 D7 -0.55378 0.00042 -0.13923 -0.06420 -0.19073 -0.74451 D8 2.49627 -0.00051 -0.14939 -0.08651 -0.22536 2.27091 D9 -0.07710 0.00143 -0.13448 -0.07751 -0.22015 -0.29725 D10 2.97294 0.00049 -0.14465 -0.09981 -0.25478 2.71817 D11 -2.51301 0.00027 -0.12485 -0.07207 -0.19205 -2.70506 D12 0.53704 -0.00067 -0.13501 -0.09438 -0.22669 0.31036 D13 1.33249 -0.00194 -0.15945 -0.09910 -0.26074 1.07175 D14 -1.90065 -0.00288 -0.16962 -0.12140 -0.29537 -2.19602 D15 0.87776 0.00520 -0.03548 -0.02434 -0.06828 0.80948 D16 2.66371 0.00416 -0.02868 -0.06901 -0.10259 2.56111 D17 -0.99814 0.00534 -0.00367 -0.02664 -0.03334 -1.03149 D18 -0.91463 -0.00988 0.01934 -0.05182 -0.03360 -0.94823 D19 0.87131 -0.01092 0.02614 -0.09649 -0.06792 0.80340 D20 -2.79054 -0.00974 0.05115 -0.05412 0.00133 -2.78921 D21 2.80050 -0.00202 -0.03599 -0.07230 -0.11469 2.68581 D22 -1.69674 -0.00306 -0.02919 -0.11697 -0.14901 -1.84575 D23 0.92460 -0.00189 -0.00417 -0.07460 -0.07976 0.84484 D24 -1.42135 -0.00253 -0.05954 -0.01361 -0.07018 -1.49153 D25 0.71782 -0.00205 -0.04777 -0.01536 -0.05928 0.65854 D26 2.72368 -0.00046 -0.05633 -0.00933 -0.06334 2.66035 D27 2.74716 -0.00203 -0.05367 -0.00812 -0.06110 2.68606 D28 -1.39685 -0.00154 -0.04190 -0.00988 -0.05020 -1.44705 D29 0.60901 0.00004 -0.05046 -0.00385 -0.05426 0.55475 D30 0.72325 -0.00174 -0.05403 -0.00690 -0.06130 0.66196 D31 2.86243 -0.00125 -0.04226 -0.00866 -0.05040 2.81203 D32 -1.41490 0.00033 -0.05082 -0.00263 -0.05445 -1.46935 D33 0.97964 -0.00162 0.11732 0.02344 0.13361 1.11325 D34 -2.06951 0.00051 0.14838 0.05669 0.20073 -1.86879 D35 -0.71592 -0.00171 0.17706 0.03392 0.21135 -0.50457 D36 2.51811 0.00042 0.20812 0.06717 0.27847 2.79658 D37 2.84816 -0.00097 0.08596 0.02338 0.10474 2.95289 D38 -0.20100 0.00117 0.11702 0.05663 0.17185 -0.02915 D39 -0.06419 0.00289 -0.01857 0.02350 0.00343 -0.06077 D40 -3.10917 0.00363 -0.00796 0.04601 0.03845 -3.07072 D41 2.98242 0.00077 -0.05007 -0.01016 -0.06301 2.91941 D42 -0.06256 0.00150 -0.03946 0.01234 -0.02798 -0.09054 Item Value Threshold Converged? Maximum Force 0.012833 0.000450 NO RMS Force 0.002793 0.000300 NO Maximum Displacement 0.456652 0.001800 NO RMS Displacement 0.132791 0.001200 NO Predicted change in Energy=-5.023688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.938439 1.628542 0.285581 2 6 0 0.059648 -0.269839 0.135688 3 6 0 1.385128 -0.065904 -0.310378 4 6 0 1.955643 1.597507 1.012662 5 6 0 1.386268 2.519286 0.095000 6 6 0 0.039034 2.542632 -0.207265 7 1 0 2.162408 -0.717194 0.038967 8 1 0 -0.061769 -0.438729 1.230137 9 1 0 -0.700421 -0.694570 -0.487942 10 1 0 -1.824685 1.495916 -0.324098 11 1 0 -1.143716 1.541849 1.335483 12 1 0 1.413677 1.182605 1.839968 13 1 0 3.024066 1.485776 1.101452 14 1 0 2.074904 3.135614 -0.502210 15 1 0 -0.330943 3.240019 -0.980134 16 1 0 1.585737 0.416599 -1.260081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149999 0.000000 3 C 2.936882 1.413316 0.000000 4 C 2.984179 2.801939 2.200649 0.000000 5 C 2.496800 3.088818 2.616781 1.419848 0.000000 6 C 1.426153 2.833379 2.937186 2.460665 1.380923 7 H 3.895965 2.151994 1.072560 2.519658 3.328714 8 H 2.436051 1.114039 2.146088 2.874631 3.483562 9 H 2.460048 1.070988 2.185466 3.815770 3.875947 10 H 1.083849 2.622977 3.569646 4.011001 3.396049 11 H 1.073289 2.483910 3.418885 3.116622 2.982449 12 H 2.854371 2.616784 2.486680 1.072523 2.198268 13 H 4.048145 3.578081 2.662159 1.077913 2.182538 14 H 3.460075 4.008152 3.280596 2.162137 1.100336 15 H 2.137275 3.703610 3.784521 3.449284 2.150391 16 H 3.198334 2.179063 1.083969 2.587805 2.509448 6 7 8 9 10 6 C 0.000000 7 H 3.898181 0.000000 8 H 3.311313 2.538384 0.000000 9 H 3.332424 2.911001 1.850709 0.000000 10 H 2.140728 4.574558 3.044071 2.467599 0.000000 11 H 2.186444 4.208881 2.259291 2.919411 1.794447 12 H 2.816111 2.722763 2.275425 3.662289 3.907472 13 H 3.426383 2.593147 3.639047 4.599118 5.053977 14 H 2.140884 3.891614 4.510247 4.730004 4.234044 15 H 1.104789 4.786951 4.300109 3.982431 2.388210 16 H 2.832089 1.818120 3.105970 2.656579 3.697563 11 12 13 14 15 11 H 0.000000 12 H 2.631315 0.000000 13 H 4.174724 1.797407 0.000000 14 H 4.034441 3.120459 2.488896 0.000000 15 H 2.984370 3.902516 4.320469 2.455078 0.000000 16 H 3.931038 3.197917 2.964586 2.864733 3.423994 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 -0.452549 -1.527110 0.319301 2 6 0 1.501444 -0.671360 0.050789 3 6 0 1.376021 0.591564 -0.571107 4 6 0 -0.250191 1.431716 0.650545 5 6 0 -1.204407 0.798888 -0.189080 6 6 0 -1.307475 -0.573084 -0.307475 7 1 0 2.072267 1.369301 -0.324631 8 1 0 1.663330 -0.653857 1.152864 9 1 0 1.880238 -1.532125 -0.461670 10 1 0 -0.372802 -2.493676 -0.164558 11 1 0 -0.377692 -1.593740 1.387902 12 1 0 0.132305 0.982811 1.546361 13 1 0 -0.075465 2.493953 0.595596 14 1 0 -1.779209 1.435691 -0.878155 15 1 0 -2.025843 -1.002320 -1.028767 16 1 0 0.905813 0.690287 -1.542779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1945262 3.8154776 2.4276814 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8748593541 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999480 -0.004477 0.001660 0.031890 Ang= -3.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.143709555219 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0069 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 0.027093231 -0.012329479 -0.009269788 2 6 -0.008883935 0.029976149 0.017321196 3 6 -0.002484916 0.019124469 0.020818378 4 6 -0.014306931 -0.015349460 -0.039761546 5 6 0.007407929 -0.005504444 0.015294465 6 6 -0.014350555 -0.003813919 -0.000182386 7 1 0.005552359 0.005121799 0.006084114 8 1 -0.000112509 -0.007870491 -0.014625394 9 1 -0.003428213 0.007402704 -0.002997249 10 1 -0.000062487 -0.001382180 0.001077525 11 1 0.005859456 -0.006578889 0.002587303 12 1 -0.002691146 0.001785702 0.002235473 13 1 -0.000265362 0.001803602 -0.001017671 14 1 -0.003405057 -0.000894059 0.004061095 15 1 0.005832576 -0.005702602 0.000062557 16 1 -0.001754439 -0.005788902 -0.001688073 ------------------------------------------------------------------- Cartesian Forces: Max 0.039761546 RMS 0.011459379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030489960 RMS 0.005961851 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -6.65D-03 DEPred=-5.02D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 5.0454D+00 3.1319D+00 Trust test= 1.32D+00 RLast= 1.04D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.00569 0.01073 0.01497 0.01735 Eigenvalues --- 0.01828 0.02323 0.03296 0.03849 0.04647 Eigenvalues --- 0.05245 0.05849 0.06219 0.07461 0.07968 Eigenvalues --- 0.08063 0.08447 0.09082 0.09805 0.11253 Eigenvalues --- 0.14227 0.15599 0.15791 0.16426 0.17442 Eigenvalues --- 0.19671 0.30034 0.30763 0.31666 0.32522 Eigenvalues --- 0.32709 0.32791 0.32858 0.33138 0.33602 Eigenvalues --- 0.34780 0.35044 0.41502 0.54424 0.65652 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.85846287D-03 EMin= 3.85778867D-04 Quartic linear search produced a step of 0.64168. Iteration 1 RMS(Cart)= 0.10088899 RMS(Int)= 0.01948047 Iteration 2 RMS(Cart)= 0.01683760 RMS(Int)= 0.00406839 Iteration 3 RMS(Cart)= 0.00032364 RMS(Int)= 0.00405417 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00405417 Iteration 1 RMS(Cart)= 0.00053270 RMS(Int)= 0.00025175 Iteration 2 RMS(Cart)= 0.00015673 RMS(Int)= 0.00027666 Iteration 3 RMS(Cart)= 0.00004612 RMS(Int)= 0.00029227 Iteration 4 RMS(Cart)= 0.00001357 RMS(Int)= 0.00029744 Iteration 5 RMS(Cart)= 0.00000399 RMS(Int)= 0.00029901 Iteration 6 RMS(Cart)= 0.00000118 RMS(Int)= 0.00029948 Iteration 7 RMS(Cart)= 0.00000035 RMS(Int)= 0.00029961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 -0.02640 0.00000 0.00000 0.00000 4.06291 R2 2.69504 -0.01589 -0.02607 -0.06541 -0.09406 2.60098 R3 4.60347 -0.00711 -0.03451 0.05970 0.02602 4.62949 R4 2.04818 -0.00039 -0.00131 -0.00779 -0.00910 2.03908 R5 2.02822 0.00194 0.00092 0.01177 0.01269 2.04091 R6 2.67078 -0.00660 -0.01761 -0.04716 -0.06367 2.60711 R7 2.10523 -0.01066 0.01839 0.01177 0.03504 2.14026 R8 2.02387 0.00124 0.00189 0.01845 0.02034 2.04422 R9 4.15862 -0.03049 0.00000 0.00000 0.00000 4.15862 R10 2.02684 0.00290 0.00371 0.02299 0.02670 2.05354 R11 2.04841 -0.00142 0.00339 0.00158 0.00497 2.05338 R12 2.68312 -0.02008 -0.01870 -0.04773 -0.06383 2.61930 R13 2.02677 0.00239 -0.00245 0.00106 -0.00138 2.02539 R14 2.03696 -0.00053 0.00309 0.00932 0.01241 2.04937 R15 2.60957 -0.00538 0.01846 0.02038 0.03891 2.64847 R16 2.07933 -0.00484 0.00338 0.00356 0.00694 2.08627 R17 2.08775 -0.00560 0.00416 0.00256 0.00672 2.09447 A1 1.79637 0.00529 -0.04732 -0.00866 -0.06040 1.73597 A2 1.80527 -0.00142 0.01913 -0.02015 0.00742 1.81268 A3 1.65657 -0.00596 -0.01507 -0.06728 -0.08782 1.56874 A4 2.01668 0.00415 0.01598 0.01611 0.02220 2.03888 A5 2.03138 -0.00036 0.01535 0.02966 0.04539 2.07677 A6 2.11871 -0.00009 0.01516 0.01162 0.01908 2.13779 A7 1.99164 -0.00252 -0.03428 -0.05459 -0.08788 1.90376 A8 1.18207 -0.00408 -0.03269 -0.06474 -0.08729 1.09478 A9 1.96490 0.00150 -0.00160 0.01524 0.00997 1.97487 A10 1.90707 -0.00380 0.00762 0.00061 -0.00108 1.90599 A11 1.63214 -0.00208 -0.02990 -0.12041 -0.14404 1.48810 A12 2.01990 -0.00338 0.00394 0.03378 0.03653 2.05643 A13 2.14008 0.00190 0.00626 0.00291 0.00199 2.14206 A14 2.02037 -0.00085 0.01340 0.00938 0.01899 2.03936 A15 1.73398 0.00179 -0.00099 0.01207 0.00841 1.74239 A16 2.08201 0.00132 -0.00119 0.01221 0.00850 2.09051 A17 2.11101 -0.00082 0.01178 0.01084 0.01966 2.13067 A18 1.64616 -0.00171 -0.01785 -0.10353 -0.11846 1.52770 A19 1.71358 -0.00111 -0.02135 -0.01812 -0.03922 1.67436 A20 2.00594 -0.00010 0.00767 0.02278 0.02308 2.02902 A21 1.56899 0.00361 -0.06960 -0.01046 -0.07998 1.48901 A22 1.61115 -0.00189 -0.00532 0.01773 0.01143 1.62257 A23 1.80096 0.00079 0.01936 -0.00816 0.01328 1.81424 A24 2.14963 -0.00004 0.01344 -0.01243 -0.00302 2.14661 A25 2.11532 -0.00232 0.01154 0.00008 0.01133 2.12665 A26 1.97930 0.00155 -0.00398 0.01236 0.00731 1.98660 A27 2.14560 0.00022 -0.01226 0.03471 0.01494 2.16054 A28 2.05269 0.00010 0.01334 -0.00468 0.01132 2.06401 A29 2.07408 -0.00052 -0.00569 -0.03096 -0.03433 2.03975 A30 2.19222 -0.00371 -0.02329 -0.01256 -0.04839 2.14383 A31 2.00074 0.00513 0.01931 0.03290 0.05800 2.05874 A32 2.08347 -0.00152 0.00190 -0.01991 -0.01211 2.07136 D1 0.06462 0.00003 0.13301 0.01217 0.14424 0.20886 D2 -2.14164 0.00019 0.13793 0.06649 0.20253 -1.93911 D3 2.18657 0.00127 0.13870 0.03302 0.17211 2.35868 D4 -0.01969 0.00142 0.14363 0.08734 0.23040 0.21071 D5 -2.09592 0.00075 0.13667 0.02455 0.15858 -1.93733 D6 1.98101 0.00090 0.14160 0.07887 0.21688 2.19788 D7 -0.74451 0.00115 -0.12239 -0.03189 -0.14392 -0.88843 D8 2.27091 0.00016 -0.14461 -0.02897 -0.16564 2.10526 D9 -0.29725 0.00025 -0.14126 -0.04966 -0.19641 -0.49366 D10 2.71817 -0.00073 -0.16349 -0.04674 -0.21814 2.50003 D11 -2.70506 -0.00032 -0.12324 -0.01556 -0.13316 -2.83822 D12 0.31036 -0.00130 -0.14546 -0.01264 -0.15489 0.15547 D13 1.07175 -0.00261 -0.16731 -0.11638 -0.28552 0.78623 D14 -2.19602 -0.00359 -0.18953 -0.11346 -0.30725 -2.50327 D15 0.80948 0.00052 -0.04381 0.00121 -0.04743 0.76205 D16 2.56111 -0.00006 -0.06583 -0.11019 -0.17946 2.38165 D17 -1.03149 0.00094 -0.02140 0.01149 -0.01184 -1.04333 D18 -0.94823 -0.00963 -0.02156 -0.04910 -0.06958 -1.01781 D19 0.80340 -0.01021 -0.04358 -0.16051 -0.20161 0.60179 D20 -2.78921 -0.00920 0.00085 -0.03883 -0.03399 -2.82319 D21 2.68581 -0.00410 -0.07360 -0.15515 -0.23275 2.45306 D22 -1.84575 -0.00468 -0.09561 -0.26656 -0.36478 -2.21053 D23 0.84484 -0.00368 -0.05118 -0.14487 -0.19716 0.64767 D24 -1.49153 -0.00063 -0.04503 0.02171 -0.02087 -1.51240 D25 0.65854 -0.00055 -0.03804 0.00920 -0.02634 0.63220 D26 2.66035 0.00067 -0.04064 0.02569 -0.01326 2.64708 D27 2.68606 -0.00192 -0.03921 0.03134 -0.00625 2.67982 D28 -1.44705 -0.00183 -0.03221 0.01883 -0.01172 -1.45877 D29 0.55475 -0.00062 -0.03482 0.03532 0.00136 0.55611 D30 0.66196 -0.00131 -0.03933 0.03121 -0.00928 0.65268 D31 2.81203 -0.00123 -0.03234 0.01870 -0.01475 2.79728 D32 -1.46935 -0.00002 -0.03494 0.03519 -0.00168 -1.47103 D33 1.11325 -0.00325 0.08573 -0.03100 0.05092 1.16417 D34 -1.86879 -0.00170 0.12880 -0.02115 0.10582 -1.76297 D35 -0.50457 -0.00335 0.13562 -0.04498 0.08926 -0.41532 D36 2.79658 -0.00180 0.17869 -0.03513 0.14415 2.94073 D37 2.95289 -0.00043 0.06721 -0.04719 0.01806 2.97095 D38 -0.02915 0.00112 0.11027 -0.03734 0.07296 0.04381 D39 -0.06077 0.00218 0.00220 0.04080 0.04156 -0.01921 D40 -3.07072 0.00278 0.02467 0.03427 0.05883 -3.01188 D41 2.91941 0.00066 -0.04043 0.03320 -0.00874 2.91067 D42 -0.09054 0.00126 -0.01796 0.02667 0.00854 -0.08200 Item Value Threshold Converged? Maximum Force 0.018840 0.000450 NO RMS Force 0.003936 0.000300 NO Maximum Displacement 0.441294 0.001800 NO RMS Displacement 0.111941 0.001200 NO Predicted change in Energy=-1.044072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914242 1.647297 0.341623 2 6 0 0.074342 -0.243625 0.077781 3 6 0 1.376615 -0.023188 -0.320784 4 6 0 1.917183 1.612003 1.049177 5 6 0 1.375892 2.446952 0.084262 6 6 0 0.014951 2.472878 -0.249508 7 1 0 2.182443 -0.600071 0.125017 8 1 0 -0.107833 -0.515636 1.162013 9 1 0 -0.722344 -0.461047 -0.620936 10 1 0 -1.870592 1.508158 -0.138321 11 1 0 -0.945904 1.479428 1.408029 12 1 0 1.341991 1.201619 1.855077 13 1 0 2.988717 1.503303 1.176028 14 1 0 2.066153 2.978516 -0.593831 15 1 0 -0.308329 3.081426 -1.117606 16 1 0 1.617498 0.512096 -1.235193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150000 0.000000 3 C 2.911585 1.379624 0.000000 4 C 2.918707 2.789808 2.200649 0.000000 5 C 2.439343 2.988859 2.503129 1.386073 0.000000 6 C 1.376379 2.736793 2.844214 2.458898 1.401511 7 H 3.832368 2.138546 1.086689 2.411992 3.152228 8 H 2.449820 1.132579 2.155174 2.939434 3.484238 9 H 2.325610 1.081752 2.165050 3.748856 3.654635 10 H 1.079032 2.626445 3.594811 3.970917 3.386818 11 H 1.080002 2.404033 3.262015 2.888532 2.842392 12 H 2.753137 2.618100 2.497142 1.071790 2.165130 13 H 3.993753 3.570922 2.677591 1.084478 2.164170 14 H 3.395582 3.847151 3.091965 2.142202 1.104007 15 H 2.133824 3.554061 3.621131 3.436140 2.164172 16 H 3.191354 2.162487 1.086599 2.553028 2.354358 6 7 8 9 10 6 C 0.000000 7 H 3.779062 0.000000 8 H 3.307369 2.515523 0.000000 9 H 3.047865 3.002260 1.886667 0.000000 10 H 2.120924 4.576142 2.982270 2.330056 0.000000 11 H 2.158151 3.969508 2.177882 2.816403 1.801964 12 H 2.793996 2.635442 2.351870 3.627201 3.793191 13 H 3.437370 2.485736 3.696611 4.567245 5.033928 14 H 2.140481 3.651925 4.474182 4.427985 4.226985 15 H 1.108347 4.615353 4.263299 3.601001 2.423806 16 H 2.717425 1.845603 3.127235 2.607524 3.789729 11 12 13 14 15 11 H 0.000000 12 H 2.347657 0.000000 13 H 3.941527 1.806606 0.000000 14 H 3.914996 3.111097 2.481891 0.000000 15 H 3.058060 3.885109 4.315292 2.433741 0.000000 16 H 3.807018 3.178225 2.945627 2.587637 3.213112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514835 -0.375613 0.382709 2 6 0 0.214513 -1.598004 0.011745 3 6 0 1.198477 -0.827028 -0.572013 4 6 0 1.054330 0.977159 0.679780 5 6 0 0.072023 1.379083 -0.211696 6 6 0 -1.166374 0.737269 -0.348377 7 1 0 2.227741 -0.920660 -0.236242 8 1 0 0.312545 -1.833612 1.115201 9 1 0 -0.459199 -2.219674 -0.562560 10 1 0 -2.339209 -0.985211 0.046392 11 1 0 -1.337126 -0.450587 1.445350 12 1 0 0.842604 0.412945 1.566104 13 1 0 2.055315 1.393657 0.654314 14 1 0 0.341571 2.114280 -0.989938 15 1 0 -1.839609 1.050034 -1.171400 16 1 0 1.046561 -0.318367 -1.520108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2205216 4.0073596 2.5663896 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3028392060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.873917 0.004452 0.000610 0.486054 Ang= 58.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.133384541450 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0064 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 0.000264639 0.008723700 0.001558249 2 6 -0.000780223 -0.006165727 0.015097464 3 6 -0.004348836 -0.009927067 0.010780208 4 6 -0.003388188 0.008528800 -0.019452772 5 6 0.022698058 0.004863958 0.010816065 6 6 -0.015839402 0.008278193 -0.006333364 7 1 0.001455385 0.008630523 0.001613396 8 1 0.001906213 -0.004774321 -0.024788797 9 1 -0.000249528 0.006359227 0.002545796 10 1 -0.003202655 -0.001068450 0.000469172 11 1 0.004039489 -0.006569386 -0.000063902 12 1 -0.001739200 -0.001048204 0.003617450 13 1 -0.002627932 0.001490956 -0.000569273 14 1 -0.003017223 0.000437026 0.005174669 15 1 0.005371677 -0.006763605 0.003169436 16 1 -0.000542275 -0.010995623 -0.003633799 ------------------------------------------------------------------- Cartesian Forces: Max 0.024788797 RMS 0.008135338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022396188 RMS 0.004499125 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.03D-02 DEPred=-1.04D-02 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 5.0454D+00 3.0543D+00 Trust test= 9.89D-01 RLast= 1.02D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00597 0.00907 0.01437 0.01700 Eigenvalues --- 0.01839 0.02163 0.03140 0.03809 0.04543 Eigenvalues --- 0.05134 0.05599 0.06061 0.07617 0.07735 Eigenvalues --- 0.08221 0.08537 0.08696 0.09349 0.10835 Eigenvalues --- 0.13212 0.14478 0.15543 0.15942 0.16789 Eigenvalues --- 0.20441 0.29878 0.30595 0.32062 0.32517 Eigenvalues --- 0.32580 0.32756 0.32839 0.32906 0.33233 Eigenvalues --- 0.35007 0.35269 0.38139 0.45716 0.68201 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.30643206D-02 EMin= 1.41649724D-03 Quartic linear search produced a step of 0.32819. Iteration 1 RMS(Cart)= 0.05733038 RMS(Int)= 0.00707989 Iteration 2 RMS(Cart)= 0.00586763 RMS(Int)= 0.00133168 Iteration 3 RMS(Cart)= 0.00005665 RMS(Int)= 0.00133035 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00133035 Iteration 1 RMS(Cart)= 0.00015823 RMS(Int)= 0.00007672 Iteration 2 RMS(Cart)= 0.00004778 RMS(Int)= 0.00008444 Iteration 3 RMS(Cart)= 0.00001462 RMS(Int)= 0.00008947 Iteration 4 RMS(Cart)= 0.00000447 RMS(Int)= 0.00009121 Iteration 5 RMS(Cart)= 0.00000137 RMS(Int)= 0.00009176 Iteration 6 RMS(Cart)= 0.00000042 RMS(Int)= 0.00009193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.00756 0.00000 0.00000 0.00000 4.06291 R2 2.60098 0.00306 -0.03087 -0.03260 -0.06410 2.53688 R3 4.62949 -0.00179 0.00854 0.10305 0.10876 4.73824 R4 2.03908 0.00277 -0.00299 0.00250 -0.00048 2.03859 R5 2.04091 0.00084 0.00416 0.01559 0.01975 2.06066 R6 2.60711 -0.00331 -0.02090 -0.02673 -0.04714 2.55997 R7 2.14026 -0.02240 0.01150 -0.05601 -0.04169 2.09857 R8 2.04422 -0.00274 0.00668 0.01445 0.02113 2.06535 R9 4.15862 0.00579 0.00000 0.00000 0.00000 4.15862 R10 2.05354 -0.00284 0.00876 0.01905 0.02782 2.08136 R11 2.05338 -0.00248 0.00163 -0.00173 -0.00010 2.05327 R12 2.61930 -0.01191 -0.02095 -0.06764 -0.08798 2.53132 R13 2.02539 0.00405 -0.00045 0.01498 0.01452 2.03991 R14 2.04937 -0.00281 0.00407 0.00218 0.00625 2.05562 R15 2.64847 0.01047 0.01277 0.01313 0.02590 2.67438 R16 2.08627 -0.00485 0.00228 -0.01113 -0.00885 2.07742 R17 2.09447 -0.00776 0.00221 -0.01920 -0.01699 2.07748 A1 1.73597 0.00653 -0.01982 0.06830 0.04870 1.78467 A2 1.81268 -0.00055 0.00243 -0.02822 -0.02582 1.78687 A3 1.56874 -0.00761 -0.02882 -0.07708 -0.10802 1.46073 A4 2.03888 0.00300 0.00729 0.05446 0.05943 2.09831 A5 2.07677 0.00022 0.01490 0.01644 0.03078 2.10755 A6 2.13779 -0.00038 0.00626 -0.00932 -0.00514 2.13265 A7 1.90376 -0.00229 -0.02884 -0.05163 -0.07966 1.82411 A8 1.09478 -0.00231 -0.02865 -0.04849 -0.07346 1.02132 A9 1.97487 0.00059 0.00327 0.00568 0.00507 1.97994 A10 1.90599 -0.00030 -0.00035 0.00663 0.00318 1.90917 A11 1.48810 0.00121 -0.04727 -0.05003 -0.09685 1.39125 A12 2.05643 0.00052 0.01199 0.02514 0.03581 2.09224 A13 2.14206 0.00045 0.00065 0.00033 -0.00243 2.13964 A14 2.03936 -0.00174 0.00623 -0.03558 -0.02898 2.01038 A15 1.74239 0.00085 0.00276 0.00590 0.00854 1.75093 A16 2.09051 0.00257 0.00279 0.04043 0.04076 2.13127 A17 2.13067 -0.00130 0.00645 -0.01560 -0.01048 2.12019 A18 1.52770 0.00011 -0.03888 -0.05894 -0.09596 1.43175 A19 1.67436 0.00029 -0.01287 0.02798 0.01525 1.68961 A20 2.02902 -0.00160 0.00757 -0.01843 -0.01386 2.01516 A21 1.48901 0.01205 -0.02625 0.09899 0.07229 1.56130 A22 1.62257 -0.00726 0.00375 -0.01044 -0.00603 1.61654 A23 1.81424 -0.00110 0.00436 -0.00564 -0.00046 1.81378 A24 2.14661 0.00048 -0.00099 -0.02619 -0.02866 2.11795 A25 2.12665 -0.00267 0.00372 -0.00437 -0.00205 2.12460 A26 1.98660 0.00117 0.00240 0.00940 0.01094 1.99754 A27 2.16054 -0.00444 0.00490 0.01072 0.01416 2.17470 A28 2.06401 0.00218 0.00371 0.00416 0.00850 2.07250 A29 2.03975 0.00199 -0.01127 -0.01445 -0.02535 2.01440 A30 2.14383 -0.00130 -0.01588 -0.00567 -0.02430 2.11952 A31 2.05874 0.00298 0.01904 0.03509 0.05505 2.11379 A32 2.07136 -0.00187 -0.00398 -0.03210 -0.03472 2.03664 D1 0.20886 -0.00105 0.04734 -0.04090 0.00654 0.21540 D2 -1.93911 -0.00193 0.06647 -0.02401 0.04097 -1.89814 D3 2.35868 0.00163 0.05648 -0.00555 0.05043 2.40911 D4 0.21071 0.00075 0.07562 0.01134 0.08485 0.29556 D5 -1.93733 0.00014 0.05205 -0.02341 0.02982 -1.90751 D6 2.19788 -0.00073 0.07118 -0.00652 0.06424 2.26213 D7 -0.88843 0.00339 -0.04723 0.05156 0.00677 -0.88165 D8 2.10526 0.00176 -0.05436 0.02779 -0.02514 2.08013 D9 -0.49366 -0.00017 -0.06446 0.03611 -0.02925 -0.52291 D10 2.50003 -0.00179 -0.07159 0.01233 -0.06116 2.43887 D11 -2.83822 -0.00037 -0.04370 0.03389 -0.00893 -2.84715 D12 0.15547 -0.00199 -0.05083 0.01012 -0.04084 0.11463 D13 0.78623 -0.00160 -0.09371 0.00116 -0.09318 0.69305 D14 -2.50327 -0.00322 -0.10084 -0.02262 -0.12509 -2.62836 D15 0.76205 -0.00585 -0.01557 -0.02461 -0.04013 0.72192 D16 2.38165 -0.00471 -0.05890 -0.08197 -0.14099 2.24066 D17 -1.04333 -0.00636 -0.00389 -0.05782 -0.06108 -1.10441 D18 -1.01781 -0.00738 -0.02283 -0.12511 -0.14895 -1.16676 D19 0.60179 -0.00624 -0.06617 -0.18246 -0.24981 0.35198 D20 -2.82319 -0.00789 -0.01115 -0.15831 -0.16990 -2.99309 D21 2.45306 -0.00434 -0.07639 -0.08312 -0.16005 2.29300 D22 -2.21053 -0.00319 -0.11972 -0.14048 -0.26092 -2.47145 D23 0.64767 -0.00484 -0.06471 -0.11632 -0.18101 0.46667 D24 -1.51240 0.00078 -0.00685 0.05891 0.05280 -1.45960 D25 0.63220 0.00184 -0.00865 0.03416 0.02630 0.65851 D26 2.64708 0.00069 -0.00435 0.03986 0.03585 2.68293 D27 2.67982 -0.00189 -0.00205 0.02785 0.02600 2.70581 D28 -1.45877 -0.00084 -0.00385 0.00310 -0.00050 -1.45927 D29 0.55611 -0.00198 0.00045 0.00880 0.00905 0.56516 D30 0.65268 -0.00030 -0.00305 0.05187 0.04840 0.70108 D31 2.79728 0.00076 -0.00484 0.02712 0.02191 2.81918 D32 -1.47103 -0.00039 -0.00055 0.03283 0.03145 -1.43958 D33 1.16417 -0.00538 0.01671 -0.07422 -0.05940 1.10477 D34 -1.76297 -0.00420 0.03473 -0.07485 -0.04153 -1.80450 D35 -0.41532 -0.00448 0.02929 -0.12794 -0.09849 -0.51381 D36 2.94073 -0.00330 0.04731 -0.12857 -0.08062 2.86011 D37 2.97095 0.00060 0.00593 -0.01987 -0.01469 2.95626 D38 0.04381 0.00178 0.02394 -0.02050 0.00318 0.04699 D39 -0.01921 0.00073 0.01364 0.02156 0.03493 0.01571 D40 -3.01188 0.00197 0.01931 0.04007 0.05824 -2.95365 D41 2.91067 -0.00040 -0.00287 0.02424 0.02124 2.93191 D42 -0.08200 0.00084 0.00280 0.04275 0.04455 -0.03745 Item Value Threshold Converged? Maximum Force 0.021623 0.000450 NO RMS Force 0.004413 0.000300 NO Maximum Displacement 0.204762 0.001800 NO RMS Displacement 0.059625 0.001200 NO Predicted change in Energy=-1.022111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.886692 1.656731 0.325816 2 6 0 0.068646 -0.254497 0.086989 3 6 0 1.355621 -0.069547 -0.293327 4 6 0 1.909529 1.622813 0.999714 5 6 0 1.368939 2.464128 0.108504 6 6 0 -0.001694 2.490702 -0.242923 7 1 0 2.196284 -0.548386 0.233075 8 1 0 -0.159041 -0.609478 1.114313 9 1 0 -0.749035 -0.353889 -0.631359 10 1 0 -1.853729 1.489502 -0.122105 11 1 0 -0.851025 1.407239 1.386745 12 1 0 1.336089 1.240057 1.830335 13 1 0 2.986898 1.524072 1.112865 14 1 0 2.036716 3.034501 -0.552754 15 1 0 -0.276336 3.102421 -1.114105 16 1 0 1.605370 0.403741 -1.238953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150001 0.000000 3 C 2.896781 1.354678 0.000000 4 C 2.876480 2.783202 2.200649 0.000000 5 C 2.405616 3.013661 2.565377 1.339516 0.000000 6 C 1.342457 2.765847 2.898227 2.439293 1.415218 7 H 3.791554 2.152802 1.101408 2.320360 3.126541 8 H 2.507371 1.110517 2.137096 3.045528 3.576791 9 H 2.231082 1.092934 2.150510 3.692657 3.602004 10 H 1.078777 2.603993 3.572097 3.929168 3.374710 11 H 1.090453 2.301418 3.142105 2.795876 2.771129 12 H 2.716238 2.622853 2.495073 1.079475 2.112849 13 H 3.954965 3.568182 2.679191 1.087786 2.123732 14 H 3.349096 3.885882 3.188465 2.102189 1.099324 15 H 2.129771 3.581974 3.660374 3.381638 2.146886 16 H 3.198258 2.133757 1.086546 2.567154 2.473204 6 7 8 9 10 6 C 0.000000 7 H 3.780706 0.000000 8 H 3.387914 2.515525 0.000000 9 H 2.966665 3.075708 1.860320 0.000000 10 H 2.108798 4.547719 2.967561 2.208570 0.000000 11 H 2.133324 3.800199 2.149467 2.680432 1.813507 12 H 2.766257 2.547490 2.483723 3.598381 3.748224 13 H 3.421143 2.386248 3.801180 4.530590 4.995800 14 H 2.132329 3.671521 4.569359 4.387228 4.208092 15 H 1.099357 4.610546 4.331027 3.521728 2.464496 16 H 2.816050 1.850024 3.110887 2.546840 3.793625 11 12 13 14 15 11 H 0.000000 12 H 2.237898 0.000000 13 H 3.849457 1.822252 0.000000 14 H 3.840402 3.064315 2.441010 0.000000 15 H 3.075412 3.839015 4.254324 2.381163 0.000000 16 H 3.732984 3.192564 2.948696 2.752785 3.292305 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 -0.456572 -1.464160 0.370905 2 6 0 1.493988 -0.633177 0.014132 3 6 0 1.364714 0.590361 -0.552783 4 6 0 -0.308311 1.397011 0.627538 5 6 0 -1.167827 0.766078 -0.183301 6 6 0 -1.250352 -0.639088 -0.330068 7 1 0 1.876167 1.479020 -0.150537 8 1 0 1.834840 -0.721649 1.067337 9 1 0 1.562014 -1.550959 -0.575405 10 1 0 -0.328153 -2.492558 0.071465 11 1 0 -0.210219 -1.283113 1.417624 12 1 0 0.046621 0.936780 1.537196 13 1 0 -0.164980 2.474367 0.582391 14 1 0 -1.706960 1.352104 -0.941208 15 1 0 -1.869414 -1.013620 -1.157761 16 1 0 0.906245 0.717480 -1.529630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3519298 3.9688057 2.5468812 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7355944271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.869464 0.002009 -0.002326 -0.493988 Ang= 59.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.125025422446 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0059 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 -0.025701204 0.004183113 0.019155315 2 6 -0.006776250 -0.024264866 0.002842047 3 6 0.008822167 -0.014191528 0.002571928 4 6 0.014981890 -0.000336295 0.024251159 5 6 0.011983836 0.027220973 -0.020137310 6 6 0.000946668 0.019160462 -0.015687954 7 1 -0.005633382 0.007488701 -0.003634424 8 1 0.000907792 -0.001153424 -0.014156432 9 1 0.003141618 0.003216860 0.003951792 10 1 -0.004439534 0.000101425 0.000891759 11 1 0.001516820 -0.004317637 -0.002719167 12 1 0.001169863 -0.005950333 0.002241537 13 1 -0.002640034 -0.000931257 0.000817215 14 1 -0.000383692 0.001706546 0.000748780 15 1 0.000851332 -0.004153507 0.000424556 16 1 0.001252108 -0.007779233 -0.001560801 ------------------------------------------------------------------- Cartesian Forces: Max 0.027220973 RMS 0.010423727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031477016 RMS 0.006597953 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -8.36D-03 DEPred=-1.02D-02 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 6.69D-01 DXNew= 5.0454D+00 2.0068D+00 Trust test= 8.18D-01 RLast= 6.69D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00626 0.01338 0.01563 0.01630 Eigenvalues --- 0.01810 0.02113 0.02947 0.03839 0.04428 Eigenvalues --- 0.04783 0.05816 0.06222 0.07115 0.07463 Eigenvalues --- 0.07922 0.08305 0.08660 0.09220 0.11048 Eigenvalues --- 0.12792 0.13929 0.15439 0.15783 0.16968 Eigenvalues --- 0.20318 0.27393 0.31219 0.31545 0.32513 Eigenvalues --- 0.32586 0.32795 0.32851 0.32868 0.33227 Eigenvalues --- 0.34696 0.35031 0.42331 0.52413 0.72861 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.08811512D-02 EMin= 1.33018698D-03 Quartic linear search produced a step of 0.07886. Iteration 1 RMS(Cart)= 0.05852644 RMS(Int)= 0.00253233 Iteration 2 RMS(Cart)= 0.00249112 RMS(Int)= 0.00081928 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00081927 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081927 Iteration 1 RMS(Cart)= 0.00012391 RMS(Int)= 0.00006193 Iteration 2 RMS(Cart)= 0.00003843 RMS(Int)= 0.00006826 Iteration 3 RMS(Cart)= 0.00001211 RMS(Int)= 0.00007252 Iteration 4 RMS(Cart)= 0.00000382 RMS(Int)= 0.00007403 Iteration 5 RMS(Cart)= 0.00000120 RMS(Int)= 0.00007453 Iteration 6 RMS(Cart)= 0.00000038 RMS(Int)= 0.00007468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.01952 0.00000 0.00000 0.00000 4.06291 R2 2.53688 0.03131 -0.00505 0.04938 0.04420 2.58107 R3 4.73824 0.00248 0.00858 0.00714 0.01587 4.75412 R4 2.03859 0.00359 -0.00004 0.00799 0.00795 2.04654 R5 2.06066 -0.00161 0.00156 -0.00343 -0.00187 2.05879 R6 2.55997 0.01015 -0.00372 0.01055 0.00639 2.56636 R7 2.09857 -0.01395 -0.00329 -0.04732 -0.04953 2.04905 R8 2.06535 -0.00524 0.00167 -0.01119 -0.00953 2.05582 R9 4.15862 0.01869 0.00000 0.00000 0.00000 4.15862 R10 2.08136 -0.00929 0.00219 -0.01964 -0.01745 2.06391 R11 2.05327 -0.00174 -0.00001 -0.00296 -0.00297 2.05031 R12 2.53132 0.03148 -0.00694 0.04573 0.03957 2.57089 R13 2.03991 0.00321 0.00115 0.00945 0.01059 2.05051 R14 2.05562 -0.00245 0.00049 -0.00656 -0.00607 2.04955 R15 2.67438 0.01768 0.00204 0.02272 0.02538 2.69976 R16 2.07742 0.00020 -0.00070 -0.00429 -0.00498 2.07244 R17 2.07748 -0.00286 -0.00134 -0.01387 -0.01521 2.06227 A1 1.78467 0.00165 0.00384 0.00475 0.00904 1.79371 A2 1.78687 0.00169 -0.00204 0.01870 0.01663 1.80349 A3 1.46073 -0.00469 -0.00852 -0.03824 -0.04819 1.41254 A4 2.09831 0.00083 0.00469 0.03813 0.03942 2.13773 A5 2.10755 -0.00123 0.00243 -0.00222 0.00040 2.10795 A6 2.13265 0.00247 -0.00041 0.01162 0.01112 2.14377 A7 1.82411 -0.00037 -0.00628 -0.04042 -0.04509 1.77902 A8 1.02132 -0.00116 -0.00579 -0.01045 -0.01415 1.00717 A9 1.97994 -0.00075 0.00040 -0.00431 -0.00422 1.97572 A10 1.90917 0.00276 0.00025 0.01566 0.01260 1.92177 A11 1.39125 0.00019 -0.00764 0.01673 0.01069 1.40194 A12 2.09224 0.00209 0.00282 -0.00268 0.00054 2.09279 A13 2.13964 0.00119 -0.00019 0.00309 0.00218 2.14181 A14 2.01038 -0.00313 -0.00229 -0.01663 -0.01972 1.99066 A15 1.75093 0.00373 0.00067 0.03336 0.03170 1.78262 A16 2.13127 0.00150 0.00321 0.01399 0.01664 2.14791 A17 2.12019 -0.00066 -0.00083 -0.00749 -0.00906 2.11113 A18 1.43175 -0.00183 -0.00757 0.01041 0.00372 1.43547 A19 1.68961 -0.00004 0.00120 0.01481 0.01686 1.70646 A20 2.01516 -0.00125 -0.00109 -0.01824 -0.01976 1.99540 A21 1.56130 0.00629 0.00570 0.03190 0.03814 1.59944 A22 1.61654 -0.00645 -0.00048 -0.04352 -0.04456 1.57198 A23 1.81378 -0.00044 -0.00004 0.00534 0.00505 1.81883 A24 2.11795 0.00187 -0.00226 0.01506 0.01297 2.13092 A25 2.12460 -0.00066 -0.00016 0.00358 0.00303 2.12762 A26 1.99754 -0.00108 0.00086 -0.01679 -0.01604 1.98150 A27 2.17470 -0.00924 0.00112 -0.04385 -0.04273 2.13197 A28 2.07250 0.00526 0.00067 0.02511 0.02584 2.09835 A29 2.01440 0.00375 -0.00200 0.01798 0.01591 2.03031 A30 2.11952 0.00264 -0.00192 -0.00083 -0.00383 2.11569 A31 2.11379 -0.00216 0.00434 -0.00165 0.00296 2.11675 A32 2.03664 -0.00065 -0.00274 -0.00155 -0.00393 2.03271 D1 0.21540 0.00283 0.00052 0.11019 0.11038 0.32578 D2 -1.89814 0.00151 0.00323 0.10186 0.10457 -1.79357 D3 2.40911 0.00289 0.00398 0.11769 0.12216 2.53127 D4 0.29556 0.00158 0.00669 0.10936 0.11635 0.41191 D5 -1.90751 0.00117 0.00235 0.10543 0.10773 -1.79978 D6 2.26213 -0.00014 0.00507 0.09710 0.10192 2.36405 D7 -0.88165 0.00286 0.00053 -0.03118 -0.02903 -0.91069 D8 2.08013 0.00165 -0.00198 -0.05850 -0.05932 2.02081 D9 -0.52291 -0.00108 -0.00231 -0.08047 -0.08377 -0.60669 D10 2.43887 -0.00230 -0.00482 -0.10779 -0.11406 2.32481 D11 -2.84715 0.00010 -0.00070 -0.05716 -0.05702 -2.90417 D12 0.11463 -0.00111 -0.00322 -0.08448 -0.08731 0.02733 D13 0.69305 -0.00120 -0.00735 -0.07159 -0.07901 0.61404 D14 -2.62836 -0.00241 -0.00986 -0.09891 -0.10930 -2.73765 D15 0.72192 -0.00351 -0.00316 -0.09888 -0.10278 0.61914 D16 2.24066 -0.00315 -0.01112 -0.06374 -0.07538 2.16527 D17 -1.10441 -0.00577 -0.00482 -0.13708 -0.14182 -1.24623 D18 -1.16676 -0.00110 -0.01175 -0.13137 -0.14298 -1.30974 D19 0.35198 -0.00074 -0.01970 -0.09624 -0.11559 0.23639 D20 -2.99309 -0.00336 -0.01340 -0.16957 -0.18202 3.10807 D21 2.29300 -0.00109 -0.01262 -0.06706 -0.08057 2.21243 D22 -2.47145 -0.00072 -0.02058 -0.03193 -0.05318 -2.52462 D23 0.46667 -0.00334 -0.01427 -0.10526 -0.11961 0.34705 D24 -1.45960 0.00041 0.00416 0.04413 0.04901 -1.41060 D25 0.65851 0.00248 0.00207 0.06000 0.06212 0.72062 D26 2.68293 -0.00065 0.00283 0.03042 0.03331 2.71624 D27 2.70581 -0.00068 0.00205 0.03033 0.03272 2.73853 D28 -1.45927 0.00138 -0.00004 0.04620 0.04583 -1.41343 D29 0.56516 -0.00175 0.00071 0.01661 0.01702 0.58218 D30 0.70108 0.00070 0.00382 0.04955 0.05402 0.75510 D31 2.81918 0.00276 0.00173 0.06542 0.06713 2.88631 D32 -1.43958 -0.00037 0.00248 0.03584 0.03832 -1.40125 D33 1.10477 -0.00389 -0.00468 0.00985 0.00463 1.10940 D34 -1.80450 -0.00332 -0.00327 0.01098 0.00726 -1.79724 D35 -0.51381 -0.00020 -0.00777 0.04108 0.03304 -0.48077 D36 2.86011 0.00036 -0.00636 0.04221 0.03567 2.89578 D37 2.95626 -0.00049 -0.00116 0.03724 0.03611 2.99238 D38 0.04699 0.00007 0.00025 0.03838 0.03875 0.08574 D39 0.01571 -0.00058 0.00275 -0.01401 -0.01165 0.00407 D40 -2.95365 0.00075 0.00459 0.01217 0.01656 -2.93708 D41 2.93191 -0.00087 0.00167 -0.01392 -0.01261 2.91930 D42 -0.03745 0.00046 0.00351 0.01226 0.01560 -0.02185 Item Value Threshold Converged? Maximum Force 0.030624 0.000450 NO RMS Force 0.005910 0.000300 NO Maximum Displacement 0.190509 0.001800 NO RMS Displacement 0.058726 0.001200 NO Predicted change in Energy=-6.995989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880512 1.659479 0.364835 2 6 0 0.051474 -0.253725 0.058979 3 6 0 1.364478 -0.089935 -0.246826 4 6 0 1.912456 1.650490 0.983416 5 6 0 1.382122 2.510623 0.072507 6 6 0 -0.011128 2.519547 -0.243432 7 1 0 2.171443 -0.558731 0.320525 8 1 0 -0.231847 -0.683077 1.013500 9 1 0 -0.726777 -0.306146 -0.699366 10 1 0 -1.880725 1.515135 -0.024514 11 1 0 -0.776037 1.351215 1.404543 12 1 0 1.329943 1.252697 1.807941 13 1 0 2.983516 1.551596 1.122532 14 1 0 2.037950 3.071441 -0.604320 15 1 0 -0.307694 3.100358 -1.118450 16 1 0 1.667880 0.309142 -1.209040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149999 0.000000 3 C 2.911110 1.358059 0.000000 4 C 2.860664 2.818488 2.200649 0.000000 5 C 2.435039 3.067968 2.620150 1.360455 0.000000 6 C 1.365845 2.790414 2.949865 2.441433 1.428651 7 H 3.773175 2.157708 1.092176 2.321024 3.178910 8 H 2.515771 1.084308 2.118607 3.169303 3.700012 9 H 2.240500 1.087892 2.150555 3.691305 3.602420 10 H 1.082984 2.620922 3.627260 3.927145 3.412709 11 H 1.089465 2.251921 3.063615 2.737683 2.788583 12 H 2.670981 2.638685 2.454776 1.085082 2.144023 13 H 3.939093 3.603775 2.681613 1.084574 2.141669 14 H 3.383832 3.929731 3.252025 2.134422 1.096687 15 H 2.145783 3.572844 3.705922 3.383641 2.149801 16 H 3.285544 2.130132 1.084975 2.581840 2.563306 6 7 8 9 10 6 C 0.000000 7 H 3.815423 0.000000 8 H 3.447520 2.504292 0.000000 9 H 2.950351 3.082800 1.822345 0.000000 10 H 2.133579 4.565089 2.937415 2.259222 0.000000 11 H 2.160070 3.675680 2.141822 2.678750 1.813673 12 H 2.758897 2.490341 2.611043 3.598149 3.706098 13 H 3.430842 2.399199 3.917169 4.531753 4.997788 14 H 2.152568 3.748507 4.676080 4.365872 4.256087 15 H 1.091306 4.648193 4.343425 3.457677 2.486775 16 H 2.938939 1.829303 3.087580 2.524427 3.930664 11 12 13 14 15 11 H 0.000000 12 H 2.146530 0.000000 13 H 3.775436 1.814781 0.000000 14 H 3.861765 3.102919 2.487175 0.000000 15 H 3.105533 3.828769 4.272321 2.401502 0.000000 16 H 3.726857 3.179100 2.951409 2.851830 3.420817 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 -0.293341 -1.496161 0.395145 2 6 0 1.561860 -0.495065 -0.027387 3 6 0 1.320551 0.751236 -0.509907 4 6 0 -0.465822 1.349839 0.627372 5 6 0 -1.279855 0.647360 -0.206122 6 6 0 -1.198154 -0.773626 -0.329279 7 1 0 1.731120 1.655803 -0.055991 8 1 0 1.996045 -0.618418 0.958510 9 1 0 1.672056 -1.364167 -0.672389 10 1 0 -0.082210 -2.528805 0.146300 11 1 0 -0.005185 -1.232196 1.412112 12 1 0 -0.042898 0.911024 1.525135 13 1 0 -0.435486 2.433962 0.619616 14 1 0 -1.871881 1.168391 -0.968194 15 1 0 -1.748416 -1.222414 -1.157982 16 1 0 0.915426 0.895316 -1.506043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3461671 3.8732496 2.4967953 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1840013795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998614 -0.003245 -0.000992 -0.052530 Ang= -6.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.117824081979 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0056 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 -0.007078890 0.019235749 0.006519076 2 6 0.001007176 -0.022296041 -0.007306802 3 6 0.003606414 -0.012382832 -0.001803462 4 6 0.005198557 0.013350423 0.007817470 5 6 0.004638618 0.004290966 -0.004084287 6 6 -0.003075996 -0.002684112 -0.000500815 7 1 -0.003522429 0.004679941 -0.001102054 8 1 -0.001935563 -0.001084784 -0.000872161 9 1 0.001721948 0.002971317 0.001042220 10 1 -0.000352598 0.000274021 0.000833888 11 1 0.000913387 0.000033080 -0.002370951 12 1 0.001503689 -0.002107834 -0.000776876 13 1 -0.001792097 -0.000637613 -0.000775353 14 1 -0.000977251 0.000628196 0.003023941 15 1 -0.001161902 -0.001436653 0.000339240 16 1 0.001306937 -0.002833824 0.000016927 ------------------------------------------------------------------- Cartesian Forces: Max 0.022296041 RMS 0.005810122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015723958 RMS 0.002852433 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -7.20D-03 DEPred=-7.00D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 5.0454D+00 1.6528D+00 Trust test= 1.03D+00 RLast= 5.51D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00584 0.01323 0.01621 0.01668 Eigenvalues --- 0.01820 0.02217 0.02974 0.03736 0.04240 Eigenvalues --- 0.04581 0.05837 0.06180 0.06704 0.07418 Eigenvalues --- 0.07962 0.08287 0.08702 0.09210 0.11115 Eigenvalues --- 0.12605 0.13634 0.15200 0.15572 0.17145 Eigenvalues --- 0.19353 0.27517 0.30932 0.31425 0.32514 Eigenvalues --- 0.32580 0.32804 0.32849 0.32871 0.33184 Eigenvalues --- 0.34599 0.35050 0.43745 0.53497 0.69977 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.75101881D-03 EMin= 1.70807965D-03 Quartic linear search produced a step of 0.51293. Iteration 1 RMS(Cart)= 0.09285258 RMS(Int)= 0.00630751 Iteration 2 RMS(Cart)= 0.00664181 RMS(Int)= 0.00255418 Iteration 3 RMS(Cart)= 0.00001905 RMS(Int)= 0.00255411 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00255411 Iteration 1 RMS(Cart)= 0.00045802 RMS(Int)= 0.00022668 Iteration 2 RMS(Cart)= 0.00013922 RMS(Int)= 0.00024991 Iteration 3 RMS(Cart)= 0.00004525 RMS(Int)= 0.00026602 Iteration 4 RMS(Cart)= 0.00001472 RMS(Int)= 0.00027196 Iteration 5 RMS(Cart)= 0.00000479 RMS(Int)= 0.00027396 Iteration 6 RMS(Cart)= 0.00000156 RMS(Int)= 0.00027462 Iteration 7 RMS(Cart)= 0.00000051 RMS(Int)= 0.00027483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.01572 0.00000 0.00000 0.00000 4.06291 R2 2.58107 -0.00040 0.02267 -0.04631 -0.02403 2.55705 R3 4.75412 0.00395 0.00814 -0.09861 -0.08817 4.66594 R4 2.04654 -0.00001 0.00408 -0.00369 0.00038 2.04693 R5 2.05879 -0.00218 -0.00096 -0.00377 -0.00473 2.05406 R6 2.56636 0.00468 0.00328 -0.00494 -0.00309 2.56327 R7 2.04905 -0.00181 -0.02540 0.03111 0.00811 2.05716 R8 2.05582 -0.00210 -0.00489 0.00047 -0.00442 2.05140 R9 4.15862 0.01405 0.00000 0.00000 0.00000 4.15862 R10 2.06391 -0.00518 -0.00895 -0.00811 -0.01705 2.04686 R11 2.05031 -0.00069 -0.00152 0.00244 0.00091 2.05122 R12 2.57089 0.00251 0.02030 -0.02153 0.00107 2.57196 R13 2.05051 -0.00062 0.00543 -0.00618 -0.00074 2.04976 R14 2.04955 -0.00181 -0.00311 0.00049 -0.00262 2.04693 R15 2.69976 0.00468 0.01302 0.01669 0.03157 2.73133 R16 2.07244 -0.00213 -0.00256 -0.00022 -0.00277 2.06966 R17 2.06227 -0.00072 -0.00780 0.00673 -0.00107 2.06120 A1 1.79371 0.00087 0.00464 -0.02623 -0.02158 1.77213 A2 1.80349 0.00026 0.00853 0.00357 0.01415 1.81764 A3 1.41254 -0.00099 -0.02472 -0.02133 -0.05014 1.36240 A4 2.13773 0.00112 0.02022 0.02769 0.03915 2.17688 A5 2.10795 -0.00060 0.00020 0.00936 0.01107 2.11902 A6 2.14377 0.00035 0.00570 0.00997 0.01345 2.15722 A7 1.77902 -0.00064 -0.02313 -0.05387 -0.07461 1.70441 A8 1.00717 -0.00009 -0.00726 -0.01670 -0.01739 0.98978 A9 1.97572 0.00020 -0.00216 -0.00349 -0.00626 1.96946 A10 1.92177 -0.00104 0.00646 0.00669 0.00397 1.92574 A11 1.40194 0.00208 0.00548 -0.02977 -0.01894 1.38300 A12 2.09279 0.00410 0.00028 0.01412 0.01485 2.10764 A13 2.14181 -0.00063 0.00112 -0.00048 -0.00136 2.14045 A14 1.99066 -0.00220 -0.01012 0.01851 0.00796 1.99862 A15 1.78262 0.00058 0.01626 0.05111 0.05901 1.84164 A16 2.14791 0.00121 0.00854 -0.00706 0.00202 2.14993 A17 2.11113 -0.00056 -0.00465 0.01000 0.00560 2.11673 A18 1.43547 -0.00039 0.00191 -0.03170 -0.02603 1.40944 A19 1.70646 -0.00043 0.00865 -0.04659 -0.03504 1.67142 A20 1.99540 -0.00059 -0.01014 0.00236 -0.00894 1.98646 A21 1.59944 0.00331 0.01956 -0.00774 0.01323 1.61267 A22 1.57198 -0.00292 -0.02286 -0.02679 -0.05144 1.52054 A23 1.81883 -0.00125 0.00259 -0.00916 -0.00617 1.81265 A24 2.13092 -0.00012 0.00665 0.01109 0.01689 2.14781 A25 2.12762 0.00047 0.00155 0.01032 0.01203 2.13965 A26 1.98150 -0.00019 -0.00823 -0.00770 -0.01658 1.96492 A27 2.13197 -0.00266 -0.02192 0.00176 -0.02149 2.11048 A28 2.09835 0.00097 0.01326 0.00698 0.02099 2.11933 A29 2.03031 0.00183 0.00816 -0.00182 0.00646 2.03678 A30 2.11569 0.00338 -0.00197 0.00346 -0.00273 2.11296 A31 2.11675 -0.00328 0.00152 -0.00328 -0.00008 2.11667 A32 2.03271 0.00003 -0.00202 0.00469 0.00470 2.03740 D1 0.32578 0.00090 0.05662 0.14519 0.19919 0.52497 D2 -1.79357 0.00092 0.05364 0.15521 0.20667 -1.58690 D3 2.53127 0.00074 0.06266 0.14524 0.20796 2.73923 D4 0.41191 0.00077 0.05968 0.15526 0.21545 0.62736 D5 -1.79978 0.00074 0.05526 0.13729 0.19049 -1.60929 D6 2.36405 0.00077 0.05228 0.14731 0.19797 2.56202 D7 -0.91069 -0.00022 -0.01489 -0.06039 -0.06964 -0.98032 D8 2.02081 0.00049 -0.03042 -0.03187 -0.05798 1.96283 D9 -0.60669 -0.00133 -0.04297 -0.09661 -0.14353 -0.75021 D10 2.32481 -0.00063 -0.05850 -0.06809 -0.13187 2.19294 D11 -2.90417 -0.00089 -0.02925 -0.04997 -0.07691 -2.98108 D12 0.02733 -0.00019 -0.04478 -0.02145 -0.06525 -0.03793 D13 0.61404 -0.00079 -0.04053 -0.10082 -0.14175 0.47229 D14 -2.73765 -0.00008 -0.05606 -0.07230 -0.13009 -2.86774 D15 0.61914 -0.00401 -0.05272 -0.12193 -0.17688 0.44227 D16 2.16527 -0.00387 -0.03867 -0.12867 -0.16986 1.99541 D17 -1.24623 -0.00365 -0.07274 -0.10384 -0.17724 -1.42347 D18 -1.30974 0.00125 -0.07334 -0.04934 -0.12054 -1.43028 D19 0.23639 0.00139 -0.05929 -0.05607 -0.11353 0.12286 D20 3.10807 0.00161 -0.09336 -0.03124 -0.12090 2.98717 D21 2.21243 -0.00234 -0.04133 -0.15492 -0.19842 2.01401 D22 -2.52462 -0.00220 -0.02728 -0.16166 -0.19141 -2.71603 D23 0.34705 -0.00198 -0.06135 -0.13683 -0.19878 0.14827 D24 -1.41060 0.00207 0.02514 0.08676 0.11414 -1.29646 D25 0.72062 0.00192 0.03186 0.09678 0.12961 0.85024 D26 2.71624 0.00076 0.01709 0.08026 0.09848 2.81472 D27 2.73853 0.00091 0.01678 0.10060 0.11847 2.85700 D28 -1.41343 0.00076 0.02351 0.11063 0.13394 -1.27950 D29 0.58218 -0.00040 0.00873 0.09411 0.10281 0.68499 D30 0.75510 0.00150 0.02771 0.09691 0.12531 0.88040 D31 2.88631 0.00135 0.03443 0.10693 0.14078 3.02709 D32 -1.40125 0.00019 0.01966 0.09041 0.10965 -1.29160 D33 1.10940 -0.00062 0.00237 0.01103 0.01115 1.12055 D34 -1.79724 -0.00156 0.00372 -0.02427 -0.02261 -1.81985 D35 -0.48077 0.00076 0.01695 0.04708 0.06325 -0.41752 D36 2.89578 -0.00018 0.01830 0.01178 0.02949 2.92527 D37 2.99238 0.00018 0.01852 -0.00272 0.01554 3.00792 D38 0.08574 -0.00076 0.01987 -0.03802 -0.01822 0.06752 D39 0.00407 0.00011 -0.00597 -0.00669 -0.01443 -0.01036 D40 -2.93708 -0.00016 0.00850 -0.03299 -0.02508 -2.96216 D41 2.91930 0.00093 -0.00647 0.02841 0.01989 2.93919 D42 -0.02185 0.00067 0.00800 0.00212 0.00924 -0.01261 Item Value Threshold Converged? Maximum Force 0.005741 0.000450 NO RMS Force 0.001553 0.000300 NO Maximum Displacement 0.314859 0.001800 NO RMS Displacement 0.093439 0.001200 NO Predicted change in Energy=-4.034116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864216 1.656535 0.420014 2 6 0 0.032992 -0.248022 -0.016080 3 6 0 1.372057 -0.111031 -0.183500 4 6 0 1.927250 1.686701 0.957892 5 6 0 1.381854 2.516077 0.026733 6 6 0 -0.038711 2.501884 -0.239447 7 1 0 2.101203 -0.548984 0.487142 8 1 0 -0.370951 -0.718984 0.878390 9 1 0 -0.671496 -0.163004 -0.837601 10 1 0 -1.899654 1.534818 0.126166 11 1 0 -0.660007 1.270921 1.415546 12 1 0 1.360684 1.270511 1.783930 13 1 0 2.997052 1.586765 1.095118 14 1 0 2.008187 3.078490 -0.673914 15 1 0 -0.380307 3.062241 -1.110667 16 1 0 1.790604 0.225193 -1.126893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149999 0.000000 3 C 2.913663 1.356426 0.000000 4 C 2.842974 2.877498 2.200649 0.000000 5 C 2.436866 3.075957 2.635525 1.361022 0.000000 6 C 1.353130 2.759894 2.969969 2.441955 1.445357 7 H 3.696286 2.149723 1.083151 2.291322 3.181830 8 H 2.469111 1.088601 2.129622 3.327968 3.776675 9 H 2.220238 1.085554 2.146312 3.660421 3.484364 10 H 1.083187 2.633225 3.675433 3.919188 3.426523 11 H 1.086961 2.199316 2.931897 2.660116 2.765577 12 H 2.638079 2.703470 2.404074 1.084689 2.153980 13 H 3.920462 3.658806 2.675441 1.083188 2.148007 14 H 3.386640 3.924261 3.289105 2.146257 1.095219 15 H 2.133813 3.510951 3.741667 3.390555 2.167299 16 H 3.389650 2.132379 1.085458 2.549708 2.597322 6 7 8 9 10 6 C 0.000000 7 H 3.796703 0.000000 8 H 3.425483 2.508688 0.000000 9 H 2.803539 3.097060 1.828679 0.000000 10 H 2.128850 4.525416 2.825314 2.306473 0.000000 11 H 2.154131 3.434861 2.081301 2.670757 1.808001 12 H 2.751116 2.353847 2.788666 3.613468 3.667131 13 H 3.440111 2.394496 4.087407 4.500593 4.991924 14 H 2.170489 3.809892 4.742442 4.208893 4.277181 15 H 1.090739 4.663886 4.272482 3.249855 2.484189 16 H 3.052421 1.816846 3.095957 2.509247 4.111360 11 12 13 14 15 11 H 0.000000 12 H 2.053996 0.000000 13 H 3.684632 1.803380 0.000000 14 H 3.840886 3.119142 2.516460 0.000000 15 H 3.109471 3.823616 4.295238 2.428152 0.000000 16 H 3.682803 3.122566 2.871713 2.897212 3.572389 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 -0.181341 -1.491672 0.440340 2 6 0 1.593648 -0.404006 -0.097151 3 6 0 1.280146 0.870819 -0.438367 4 6 0 -0.603180 1.314713 0.609917 5 6 0 -1.328239 0.545480 -0.247375 6 6 0 -1.114894 -0.881870 -0.326199 7 1 0 1.598818 1.733215 0.134291 8 1 0 2.093509 -0.621232 0.845188 9 1 0 1.624809 -1.212900 -0.820439 10 1 0 0.086866 -2.529507 0.284592 11 1 0 0.148982 -1.110414 1.403155 12 1 0 -0.133842 0.921454 1.505249 13 1 0 -0.652761 2.396762 0.607269 14 1 0 -1.953525 0.993364 -1.027068 15 1 0 -1.602617 -1.406204 -1.148946 16 1 0 0.912925 1.114681 -1.430285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3384698 3.8796535 2.4857405 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2345121298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999249 -0.000332 0.002632 -0.038657 Ang= -4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.114230380804 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0054 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 -0.013986583 0.016701296 0.010254170 2 6 0.005554757 -0.023270560 -0.006710313 3 6 -0.001749586 -0.016811282 -0.006805365 4 6 0.005080232 0.018039991 0.004277923 5 6 -0.002653700 0.000338654 0.000040301 6 6 0.009789205 0.004214305 -0.003269485 7 1 -0.000644968 -0.000059035 0.000039151 8 1 -0.000171549 0.000360547 -0.002857747 9 1 0.001353570 -0.001598151 -0.000338830 10 1 -0.000319420 -0.000224227 0.000170176 11 1 -0.000450442 0.002768983 0.001271043 12 1 0.000096265 -0.000033000 -0.000198636 13 1 -0.000839615 0.000582208 -0.001387173 14 1 -0.001318086 -0.000605020 0.003423822 15 1 -0.000096546 0.000109432 0.000934184 16 1 0.000356467 -0.000514142 0.001156779 ------------------------------------------------------------------- Cartesian Forces: Max 0.023270560 RMS 0.006570882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021235308 RMS 0.003601572 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -3.59D-03 DEPred=-4.03D-03 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 8.71D-01 DXNew= 5.0454D+00 2.6127D+00 Trust test= 8.91D-01 RLast= 8.71D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00451 0.01343 0.01624 0.01694 Eigenvalues --- 0.01794 0.02380 0.02848 0.03544 0.04057 Eigenvalues --- 0.04403 0.05504 0.05961 0.06636 0.07391 Eigenvalues --- 0.08001 0.08417 0.08735 0.09247 0.11053 Eigenvalues --- 0.12368 0.13528 0.15080 0.15575 0.17000 Eigenvalues --- 0.18715 0.27597 0.30382 0.32394 0.32529 Eigenvalues --- 0.32664 0.32799 0.32866 0.33038 0.34064 Eigenvalues --- 0.34832 0.35329 0.43198 0.54197 0.70668 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.58569645D-03 EMin= 3.61844328D-03 Quartic linear search produced a step of 0.23880. Iteration 1 RMS(Cart)= 0.08332747 RMS(Int)= 0.00363430 Iteration 2 RMS(Cart)= 0.00420949 RMS(Int)= 0.00161544 Iteration 3 RMS(Cart)= 0.00000711 RMS(Int)= 0.00161543 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00161543 Iteration 1 RMS(Cart)= 0.00027876 RMS(Int)= 0.00012888 Iteration 2 RMS(Cart)= 0.00007772 RMS(Int)= 0.00014183 Iteration 3 RMS(Cart)= 0.00002541 RMS(Int)= 0.00015083 Iteration 4 RMS(Cart)= 0.00000834 RMS(Int)= 0.00015418 Iteration 5 RMS(Cart)= 0.00000273 RMS(Int)= 0.00015532 Iteration 6 RMS(Cart)= 0.00000090 RMS(Int)= 0.00015570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.02124 0.00000 0.00000 0.00000 4.06291 R2 2.55705 0.00845 -0.00574 0.03660 0.03117 2.58822 R3 4.66594 0.00548 -0.02106 -0.03331 -0.05216 4.61379 R4 2.04693 0.00028 0.00009 0.00297 0.00306 2.04999 R5 2.05406 0.00010 -0.00113 -0.00450 -0.00563 2.04843 R6 2.56327 0.00172 -0.00074 0.03114 0.02925 2.59252 R7 2.05716 -0.00450 0.00194 -0.02304 -0.02075 2.03641 R8 2.05140 -0.00075 -0.00106 -0.00871 -0.00976 2.04164 R9 4.15862 0.01951 0.00000 0.00000 0.00000 4.15862 R10 2.04686 -0.00039 -0.00407 -0.01732 -0.02139 2.02547 R11 2.05122 -0.00103 0.00022 -0.00478 -0.00457 2.04665 R12 2.57196 -0.00352 0.00026 0.01071 0.01197 2.58393 R13 2.04976 -0.00019 -0.00018 0.00195 0.00177 2.05153 R14 2.04693 -0.00106 -0.00063 -0.00791 -0.00854 2.03839 R15 2.73133 -0.00377 0.00754 -0.01602 -0.00722 2.72411 R16 2.06966 -0.00325 -0.00066 -0.01702 -0.01768 2.05199 R17 2.06120 -0.00066 -0.00026 -0.00707 -0.00732 2.05388 A1 1.77213 0.00030 -0.00515 0.04278 0.03682 1.80895 A2 1.81764 -0.00008 0.00338 -0.01111 -0.00652 1.81112 A3 1.36240 0.00079 -0.01197 0.02242 0.00907 1.37147 A4 2.17688 -0.00083 0.00935 0.04745 0.05297 2.22985 A5 2.11902 0.00037 0.00264 -0.01192 -0.00843 2.11059 A6 2.15722 -0.00072 0.00321 -0.00516 -0.00351 2.15371 A7 1.70441 -0.00013 -0.01782 -0.02384 -0.04046 1.66395 A8 0.98978 0.00224 -0.00415 0.03391 0.03209 1.02187 A9 1.96946 0.00001 -0.00150 0.00066 -0.00132 1.96814 A10 1.92574 -0.00085 0.00095 0.00128 -0.00400 1.92173 A11 1.38300 0.00404 -0.00452 0.06559 0.06463 1.44763 A12 2.10764 0.00424 0.00355 0.00609 0.01073 2.11837 A13 2.14045 -0.00174 -0.00032 -0.01126 -0.01319 2.12727 A14 1.99862 -0.00179 0.00190 -0.01087 -0.00919 1.98943 A15 1.84164 -0.00121 0.01409 0.04025 0.04739 1.88903 A16 2.14993 0.00073 0.00048 0.01161 0.01117 2.16110 A17 2.11673 -0.00047 0.00134 -0.01322 -0.01111 2.10562 A18 1.40944 0.00144 -0.00622 0.02702 0.02317 1.43260 A19 1.67142 -0.00033 -0.00837 -0.03483 -0.04028 1.63114 A20 1.98646 -0.00019 -0.00214 -0.00720 -0.00946 1.97700 A21 1.61267 0.00485 0.00316 0.09082 0.09215 1.70481 A22 1.52054 -0.00228 -0.01228 -0.04228 -0.05476 1.46578 A23 1.81265 -0.00179 -0.00147 -0.02212 -0.02273 1.78993 A24 2.14781 -0.00091 0.00403 -0.00577 -0.00132 2.14649 A25 2.13965 -0.00020 0.00287 -0.00346 -0.00019 2.13946 A26 1.96492 0.00075 -0.00396 -0.00031 -0.00562 1.95930 A27 2.11048 0.00040 -0.00513 -0.00483 -0.01231 2.09817 A28 2.11933 -0.00085 0.00501 -0.00296 0.00231 2.12164 A29 2.03678 0.00056 0.00154 0.01765 0.01927 2.05605 A30 2.11296 0.00145 -0.00065 0.03094 0.02725 2.14021 A31 2.11667 -0.00079 -0.00002 -0.02382 -0.02327 2.09340 A32 2.03740 -0.00058 0.00112 0.00254 0.00440 2.04181 D1 0.52497 -0.00072 0.04757 0.03102 0.07758 0.60255 D2 -1.58690 -0.00014 0.04935 0.02216 0.07010 -1.51680 D3 2.73923 -0.00020 0.04966 0.03272 0.08265 2.82188 D4 0.62736 0.00037 0.05145 0.02386 0.07518 0.70254 D5 -1.60929 -0.00003 0.04549 0.03909 0.08381 -1.52549 D6 2.56202 0.00054 0.04728 0.03023 0.07633 2.63835 D7 -0.98032 0.00005 -0.01663 0.02911 0.01522 -0.96511 D8 1.96283 0.00045 -0.01384 0.08808 0.07591 2.03874 D9 -0.75021 -0.00108 -0.03427 0.02002 -0.01538 -0.76560 D10 2.19294 -0.00068 -0.03149 0.07899 0.04531 2.23825 D11 -2.98108 -0.00026 -0.01837 0.01656 -0.00039 -2.98147 D12 -0.03793 0.00014 -0.01558 0.07553 0.06030 0.02237 D13 0.47229 0.00111 -0.03385 0.08311 0.04930 0.52159 D14 -2.86774 0.00150 -0.03106 0.14208 0.10999 -2.75775 D15 0.44227 -0.00489 -0.04224 -0.09592 -0.13947 0.30280 D16 1.99541 -0.00372 -0.04056 -0.03363 -0.07566 1.91975 D17 -1.42347 -0.00337 -0.04232 -0.07462 -0.11685 -1.54031 D18 -1.43028 0.00156 -0.02879 -0.08445 -0.11207 -1.54236 D19 0.12286 0.00273 -0.02711 -0.02216 -0.04827 0.07459 D20 2.98717 0.00307 -0.02887 -0.06315 -0.08945 2.89771 D21 2.01401 -0.00105 -0.04738 -0.01767 -0.06669 1.94731 D22 -2.71603 0.00012 -0.04571 0.04462 -0.00289 -2.71892 D23 0.14827 0.00046 -0.04747 0.00363 -0.04407 0.10420 D24 -1.29646 0.00237 0.02726 0.11911 0.14882 -1.14763 D25 0.85024 0.00126 0.03095 0.10963 0.14120 0.99144 D26 2.81472 0.00139 0.02352 0.09783 0.12303 2.93776 D27 2.85700 0.00126 0.02829 0.10170 0.13035 2.98734 D28 -1.27950 0.00015 0.03198 0.09222 0.12272 -1.15677 D29 0.68499 0.00028 0.02455 0.08042 0.10455 0.78955 D30 0.88040 0.00135 0.02992 0.10326 0.13415 1.01456 D31 3.02709 0.00024 0.03362 0.09378 0.12653 -3.12956 D32 -1.29160 0.00037 0.02618 0.08199 0.10836 -1.18324 D33 1.12055 -0.00015 0.00266 -0.07622 -0.07576 1.04479 D34 -1.81985 -0.00088 -0.00540 -0.13732 -0.14426 -1.96411 D35 -0.41752 -0.00056 0.01510 -0.08467 -0.06988 -0.48740 D36 2.92527 -0.00129 0.00704 -0.14577 -0.13839 2.78688 D37 3.00792 0.00095 0.00371 -0.04158 -0.03851 2.96940 D38 0.06752 0.00022 -0.00435 -0.10269 -0.10702 -0.03950 D39 -0.01036 0.00015 -0.00344 0.01355 0.00961 -0.00075 D40 -2.96216 -0.00019 -0.00599 -0.03976 -0.04626 -3.00842 D41 2.93919 0.00069 0.00475 0.06973 0.07387 3.01305 D42 -0.01261 0.00035 0.00221 0.01642 0.01800 0.00538 Item Value Threshold Converged? Maximum Force 0.007660 0.000450 NO RMS Force 0.001500 0.000300 NO Maximum Displacement 0.269220 0.001800 NO RMS Displacement 0.082506 0.001200 NO Predicted change in Energy=-2.527192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862312 1.639184 0.419429 2 6 0 0.005972 -0.274223 -0.036037 3 6 0 1.372051 -0.167999 -0.104341 4 6 0 1.967251 1.705964 0.884019 5 6 0 1.382458 2.571579 0.001753 6 6 0 -0.040902 2.527721 -0.222181 7 1 0 2.040159 -0.589030 0.620355 8 1 0 -0.479078 -0.740956 0.805481 9 1 0 -0.616978 -0.198429 -0.915483 10 1 0 -1.900752 1.527909 0.126056 11 1 0 -0.663089 1.252101 1.412152 12 1 0 1.442847 1.288478 1.738002 13 1 0 3.037095 1.597070 0.968303 14 1 0 1.975593 3.220956 -0.635117 15 1 0 -0.433421 3.148045 -1.023681 16 1 0 1.859647 0.091739 -1.035881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149999 0.000000 3 C 2.921066 1.371904 0.000000 4 C 2.868228 2.935006 2.200649 0.000000 5 C 2.466334 3.161444 2.741651 1.367357 0.000000 6 C 1.369627 2.808512 3.045855 2.435496 1.441535 7 H 3.664648 2.160526 1.071830 2.311240 3.287048 8 H 2.441510 1.077621 2.140733 3.460941 3.883836 9 H 2.284513 1.080387 2.148282 3.680103 3.537232 10 H 1.084808 2.628603 3.693295 3.945587 3.447342 11 H 1.083983 2.207841 2.908304 2.720957 2.813273 12 H 2.678691 2.766561 2.349588 1.085624 2.159758 13 H 3.938072 3.701100 2.652999 1.078669 2.149816 14 H 3.415812 4.056424 3.482959 2.145470 1.085865 15 H 2.131473 3.588931 3.886009 3.388531 2.163619 16 H 3.452764 2.137692 1.083042 2.510640 2.730201 6 7 8 9 10 6 C 0.000000 7 H 3.841200 0.000000 8 H 3.454322 2.530595 0.000000 9 H 2.871311 3.093824 1.809716 0.000000 10 H 2.140079 4.500727 2.762341 2.390214 0.000000 11 H 2.164571 3.365154 2.091456 2.743000 1.806079 12 H 2.753098 2.265160 2.946522 3.673520 3.719590 13 H 3.428910 2.427752 4.225678 4.486058 5.009640 14 H 2.171944 4.012028 4.878266 4.300258 4.297888 15 H 1.086865 4.773593 4.297936 3.353250 2.469776 16 H 3.195028 1.799764 3.090895 2.496471 4.189664 11 12 13 14 15 11 H 0.000000 12 H 2.131307 0.000000 13 H 3.742642 1.797023 0.000000 14 H 3.876898 3.106441 2.516892 0.000000 15 H 3.095259 3.821683 4.291620 2.441239 0.000000 16 H 3.701824 3.049644 2.769324 3.156905 3.820905 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 -0.116681 -1.495001 0.435704 2 6 0 1.633397 -0.384822 -0.136331 3 6 0 1.304501 0.926311 -0.370593 4 6 0 -0.654788 1.319943 0.550871 5 6 0 -1.400523 0.497121 -0.246943 6 6 0 -1.119844 -0.915999 -0.295254 7 1 0 1.600121 1.738063 0.263827 8 1 0 2.162508 -0.679892 0.754871 9 1 0 1.672871 -1.114244 -0.932335 10 1 0 0.167998 -2.528730 0.270873 11 1 0 0.219159 -1.115081 1.393771 12 1 0 -0.167929 0.979745 1.459614 13 1 0 -0.724739 2.395266 0.502768 14 1 0 -2.130273 0.892771 -0.946965 15 1 0 -1.656400 -1.500296 -1.038208 16 1 0 0.980307 1.247074 -1.352933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3614390 3.7497192 2.3828656 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4573535869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.000514 -0.002531 -0.014031 Ang= -1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113089016711 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0054 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 -0.001998786 0.021516693 0.003232227 2 6 0.020443777 -0.014637523 -0.008169552 3 6 -0.016445288 -0.012314844 -0.008978236 4 6 0.000591218 0.016403886 0.001969730 5 6 -0.007942571 -0.007116072 0.008021781 6 6 0.001646686 -0.003545041 0.005217493 7 1 0.000815877 -0.002515572 0.004163408 8 1 -0.000929808 -0.000767437 0.002115112 9 1 0.000055018 0.000442763 -0.001961984 10 1 0.001318027 -0.000193414 -0.000166047 11 1 0.001013098 0.001728192 0.001085890 12 1 -0.000876840 -0.000188556 -0.001462396 13 1 0.001396334 0.001253997 -0.001120585 14 1 0.000519518 -0.001193399 -0.001740627 15 1 0.000258421 -0.000527006 -0.002552088 16 1 0.000135318 0.001653333 0.000345874 ------------------------------------------------------------------- Cartesian Forces: Max 0.021516693 RMS 0.006825855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013992619 RMS 0.003201219 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.14D-03 DEPred=-2.53D-03 R= 4.52D-01 Trust test= 4.52D-01 RLast= 6.20D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.00726 0.01388 0.01587 0.01695 Eigenvalues --- 0.01777 0.02347 0.02913 0.03780 0.03909 Eigenvalues --- 0.04285 0.05554 0.06021 0.06459 0.07343 Eigenvalues --- 0.08291 0.08553 0.08822 0.09553 0.11324 Eigenvalues --- 0.12570 0.13582 0.15437 0.15810 0.17052 Eigenvalues --- 0.19337 0.28615 0.30930 0.32109 0.32534 Eigenvalues --- 0.32616 0.32812 0.32874 0.33046 0.33350 Eigenvalues --- 0.34767 0.34994 0.44102 0.55768 0.74945 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.71497510D-03 EMin= 3.23343501D-03 Quartic linear search produced a step of -0.28659. Iteration 1 RMS(Cart)= 0.04448601 RMS(Int)= 0.00115379 Iteration 2 RMS(Cart)= 0.00134555 RMS(Int)= 0.00024362 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00024362 Iteration 1 RMS(Cart)= 0.00003593 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.01396 0.00000 0.00000 0.00000 4.06291 R2 2.58822 -0.00861 -0.00893 0.00601 -0.00304 2.58518 R3 4.61379 0.00473 0.01495 -0.08794 -0.07344 4.54034 R4 2.04999 -0.00120 -0.00088 0.00141 0.00053 2.05052 R5 2.04843 0.00056 0.00161 0.00135 0.00296 2.05139 R6 2.59252 -0.01399 -0.00838 -0.01355 -0.02184 2.57068 R7 2.03641 0.00096 0.00595 0.00796 0.01433 2.05074 R8 2.04164 0.00160 0.00280 -0.00052 0.00228 2.04391 R9 4.15862 0.01293 0.00000 0.00000 0.00000 4.15862 R10 2.02547 0.00431 0.00613 0.00338 0.00951 2.03498 R11 2.04665 0.00016 0.00131 0.00080 0.00210 2.04876 R12 2.58393 -0.00865 -0.00343 -0.01869 -0.02212 2.56181 R13 2.05153 -0.00065 -0.00051 -0.00061 -0.00111 2.05042 R14 2.03839 0.00117 0.00245 0.00124 0.00369 2.04208 R15 2.72411 -0.00807 0.00207 -0.00337 -0.00140 2.72270 R16 2.05199 0.00059 0.00507 -0.00538 -0.00032 2.05167 R17 2.05388 0.00149 0.00210 0.00349 0.00559 2.05947 A1 1.80895 -0.00110 -0.01055 -0.01533 -0.02587 1.78308 A2 1.81112 -0.00043 0.00187 0.00269 0.00487 1.81599 A3 1.37147 0.00160 -0.00260 0.01637 0.01337 1.38484 A4 2.22985 -0.00115 -0.01518 0.01375 -0.00210 2.22775 A5 2.11059 -0.00006 0.00242 -0.00261 -0.00034 2.11025 A6 2.15371 -0.00042 0.00101 0.00632 0.00768 2.16139 A7 1.66395 -0.00019 0.01160 -0.03614 -0.02479 1.63916 A8 1.02187 0.00182 -0.00920 0.03181 0.02305 1.04492 A9 1.96814 0.00054 0.00038 -0.00384 -0.00344 1.96470 A10 1.92173 0.00105 0.00115 0.00256 0.00309 1.92482 A11 1.44763 0.00071 -0.01852 0.04778 0.02915 1.47678 A12 2.11837 0.00151 -0.00307 -0.00471 -0.00818 2.11019 A13 2.12727 -0.00052 0.00378 -0.00215 0.00175 2.12901 A14 1.98943 -0.00013 0.00263 0.00828 0.01126 2.00069 A15 1.88903 -0.00302 -0.01358 0.01625 0.00296 1.89199 A16 2.16110 -0.00050 -0.00320 -0.00865 -0.01161 2.14948 A17 2.10562 0.00010 0.00318 0.00500 0.00793 2.11355 A18 1.43260 0.00159 -0.00664 0.02693 0.02045 1.45305 A19 1.63114 0.00074 0.01154 -0.04532 -0.03382 1.59732 A20 1.97700 0.00072 0.00271 0.00386 0.00673 1.98373 A21 1.70481 0.00016 -0.02641 0.01533 -0.01060 1.69422 A22 1.46578 0.00054 0.01569 -0.02990 -0.01439 1.45139 A23 1.78993 -0.00080 0.00651 0.00417 0.01072 1.80065 A24 2.14649 -0.00126 0.00038 0.00197 0.00191 2.14840 A25 2.13946 0.00030 0.00006 -0.00056 -0.00049 2.13897 A26 1.95930 0.00095 0.00161 0.00090 0.00288 1.96218 A27 2.09817 0.00268 0.00353 -0.00430 -0.00070 2.09747 A28 2.12164 -0.00154 -0.00066 -0.00102 -0.00176 2.11988 A29 2.05605 -0.00111 -0.00552 0.00320 -0.00241 2.05363 A30 2.14021 -0.00095 -0.00781 -0.01117 -0.01927 2.12094 A31 2.09340 0.00080 0.00667 0.00277 0.00922 2.10261 A32 2.04181 0.00011 -0.00126 0.00437 0.00284 2.04465 D1 0.60255 0.00067 -0.02223 0.12076 0.09855 0.70110 D2 -1.51680 0.00089 -0.02009 0.10597 0.08573 -1.43107 D3 2.82188 -0.00015 -0.02369 0.11157 0.08802 2.90990 D4 0.70254 0.00007 -0.02155 0.09678 0.07520 0.77773 D5 -1.52549 0.00076 -0.02402 0.11028 0.08644 -1.43904 D6 2.63835 0.00098 -0.02188 0.09549 0.07362 2.71197 D7 -0.96511 -0.00110 -0.00436 -0.02722 -0.03089 -0.99600 D8 2.03874 -0.00138 -0.02175 -0.06245 -0.08358 1.95516 D9 -0.76560 -0.00162 0.00441 -0.06907 -0.06500 -0.83060 D10 2.23825 -0.00190 -0.01298 -0.10430 -0.11769 2.12056 D11 -2.98147 0.00035 0.00011 -0.01728 -0.01706 -2.99854 D12 0.02237 0.00007 -0.01728 -0.05251 -0.06976 -0.04738 D13 0.52159 0.00004 -0.01413 -0.01602 -0.03009 0.49149 D14 -2.75775 -0.00023 -0.03152 -0.05125 -0.08279 -2.84054 D15 0.30280 -0.00177 0.03997 -0.12242 -0.08208 0.22071 D16 1.91975 -0.00202 0.02168 -0.08056 -0.05870 1.86105 D17 -1.54031 -0.00062 0.03349 -0.07897 -0.04526 -1.58557 D18 -1.54236 0.00259 0.03212 -0.05543 -0.02332 -1.56568 D19 0.07459 0.00234 0.01383 -0.01357 0.00006 0.07465 D20 2.89771 0.00373 0.02564 -0.01198 0.01350 2.91122 D21 1.94731 -0.00041 0.01911 -0.06202 -0.04275 1.90456 D22 -2.71892 -0.00067 0.00083 -0.02015 -0.01937 -2.73829 D23 0.10420 0.00073 0.01263 -0.01856 -0.00593 0.09827 D24 -1.14763 0.00137 -0.04265 0.08362 0.04054 -1.10709 D25 0.99144 0.00014 -0.04047 0.08225 0.04184 1.03327 D26 2.93776 0.00124 -0.03526 0.07715 0.04156 2.97932 D27 2.98734 0.00156 -0.03736 0.08380 0.04626 3.03360 D28 -1.15677 0.00033 -0.03517 0.08242 0.04755 -1.10922 D29 0.78955 0.00143 -0.02996 0.07732 0.04728 0.83682 D30 1.01456 0.00091 -0.03845 0.07404 0.03553 1.05009 D31 -3.12956 -0.00031 -0.03626 0.07266 0.03683 -3.09274 D32 -1.18324 0.00079 -0.03106 0.06756 0.03655 -1.14669 D33 1.04479 0.00185 0.02171 0.01196 0.03375 1.07854 D34 -1.96411 0.00171 0.04134 0.03080 0.07220 -1.89191 D35 -0.48740 0.00125 0.02003 0.03767 0.05761 -0.42979 D36 2.78688 0.00110 0.03966 0.05651 0.09607 2.88294 D37 2.96940 0.00109 0.01104 0.02815 0.03917 3.00858 D38 -0.03950 0.00095 0.03067 0.04699 0.07763 0.03813 D39 -0.00075 -0.00007 -0.00275 -0.02154 -0.02426 -0.02501 D40 -3.00842 0.00014 0.01326 0.01279 0.02621 -2.98221 D41 3.01305 0.00002 -0.02117 -0.03997 -0.06124 2.95181 D42 0.00538 0.00023 -0.00516 -0.00565 -0.01077 -0.00539 Item Value Threshold Converged? Maximum Force 0.013022 0.000450 NO RMS Force 0.002382 0.000300 NO Maximum Displacement 0.159824 0.001800 NO RMS Displacement 0.044577 0.001200 NO Predicted change in Energy=-1.266420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849998 1.639713 0.462925 2 6 0 0.013816 -0.251970 -0.082842 3 6 0 1.371296 -0.164551 -0.095133 4 6 0 1.955131 1.717984 0.883669 5 6 0 1.373652 2.557146 -0.008229 6 6 0 -0.052714 2.525264 -0.209094 7 1 0 1.996717 -0.604790 0.662939 8 1 0 -0.507002 -0.721490 0.745392 9 1 0 -0.575285 -0.145681 -0.983677 10 1 0 -1.899884 1.532449 0.210631 11 1 0 -0.613712 1.236781 1.442840 12 1 0 1.424846 1.291851 1.728956 13 1 0 3.027332 1.623434 0.979505 14 1 0 1.966464 3.151794 -0.696492 15 1 0 -0.451003 3.106847 -1.040262 16 1 0 1.906883 0.105328 -0.998298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150000 0.000000 3 C 2.915638 1.360348 0.000000 4 C 2.837587 2.929773 2.200649 0.000000 5 C 2.451182 3.121836 2.723085 1.355652 0.000000 6 C 1.368018 2.780898 3.045635 2.424309 1.440793 7 H 3.630645 2.147689 1.076863 2.333609 3.291886 8 H 2.402647 1.085206 2.131822 3.468754 3.854122 9 H 2.314250 1.081592 2.139870 3.655575 3.472049 10 H 1.085089 2.632969 3.697826 3.917721 3.437141 11 H 1.085550 2.222133 2.875648 2.672673 2.792594 12 H 2.626548 2.767129 2.334796 1.085035 2.149745 13 H 3.911625 3.704997 2.663492 1.080621 2.140583 14 H 3.400456 3.971777 3.422572 2.133741 1.085697 15 H 2.138049 3.523403 3.862135 3.379339 2.167171 16 H 3.477054 2.132938 1.084156 2.478868 2.697403 6 7 8 9 10 6 C 0.000000 7 H 3.841594 0.000000 8 H 3.414503 2.507793 0.000000 9 H 2.829664 3.088255 1.823704 0.000000 10 H 2.138664 4.467199 2.703023 2.448888 0.000000 11 H 2.168823 3.288460 2.081501 2.792966 1.805546 12 H 2.731396 2.249595 2.958543 3.664068 3.662925 13 H 3.422390 2.475351 4.247940 4.467963 4.987675 14 H 2.169603 3.995108 4.816575 4.173284 4.288799 15 H 1.089823 4.761142 4.224673 3.255393 2.478451 16 H 3.212312 1.808879 3.090457 2.494870 4.241422 11 12 13 14 15 11 H 0.000000 12 H 2.059275 0.000000 13 H 3.690716 1.799885 0.000000 14 H 3.860224 3.104116 2.504055 0.000000 15 H 3.112783 3.805468 4.287049 2.442201 0.000000 16 H 3.686833 3.012990 2.733451 3.061959 3.817133 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 -0.168219 -1.475153 0.463685 2 6 0 1.601897 -0.433413 -0.171901 3 6 0 1.334874 0.889509 -0.342558 4 6 0 -0.627184 1.323596 0.554520 5 6 0 -1.364100 0.535987 -0.266710 6 6 0 -1.138821 -0.886698 -0.299940 7 1 0 1.673231 1.651368 0.339145 8 1 0 2.120436 -0.787726 0.713113 9 1 0 1.592384 -1.131045 -0.998375 10 1 0 0.082654 -2.523069 0.335805 11 1 0 0.180659 -1.075814 1.410907 12 1 0 -0.150707 0.956093 1.457411 13 1 0 -0.678019 2.402621 0.525164 14 1 0 -2.018919 0.960427 -1.021561 15 1 0 -1.646049 -1.452404 -1.081227 16 1 0 1.013646 1.276581 -1.302965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3803005 3.7848715 2.4191499 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8139455730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.001912 0.002864 0.015051 Ang= -1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.111804265183 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 1.0053 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 -0.005271201 0.023482857 0.002923541 2 6 0.008262223 -0.018384184 -0.005165933 3 6 -0.004449446 -0.014237138 -0.009695964 4 6 0.007798238 0.011400710 0.009965423 5 6 -0.008672132 0.000117946 -0.000403303 6 6 -0.000915200 -0.006035257 0.002295040 7 1 0.000565127 -0.000975140 0.002400894 8 1 -0.000480770 -0.000502400 -0.001364858 9 1 -0.000410790 0.000654083 -0.000695352 10 1 0.001383438 -0.000665377 -0.000415786 11 1 0.000748437 0.002789872 0.000630093 12 1 -0.000307913 0.000474259 0.000521020 13 1 0.000789308 0.000145727 -0.001172108 14 1 0.000536947 0.001255740 -0.000838877 15 1 0.000138701 -0.000021562 0.000443425 16 1 0.000285033 0.000499864 0.000572744 ------------------------------------------------------------------- Cartesian Forces: Max 0.023482857 RMS 0.006077634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016035432 RMS 0.002843604 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.28D-03 DEPred=-1.27D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 5.0454D+00 1.1903D+00 Trust test= 1.01D+00 RLast= 3.97D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00971 0.01443 0.01586 0.01713 Eigenvalues --- 0.01796 0.02399 0.02810 0.03728 0.03876 Eigenvalues --- 0.04260 0.05568 0.05865 0.06251 0.07409 Eigenvalues --- 0.08246 0.08525 0.08844 0.09342 0.11083 Eigenvalues --- 0.12371 0.13511 0.15048 0.15661 0.17064 Eigenvalues --- 0.18583 0.28300 0.30344 0.32447 0.32532 Eigenvalues --- 0.32777 0.32809 0.32867 0.33092 0.34612 Eigenvalues --- 0.34872 0.37044 0.45539 0.56390 0.67651 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.21302984D-03 EMin= 3.12830547D-03 Quartic linear search produced a step of 0.14540. Iteration 1 RMS(Cart)= 0.03910160 RMS(Int)= 0.00090818 Iteration 2 RMS(Cart)= 0.00098721 RMS(Int)= 0.00032644 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00032644 Iteration 1 RMS(Cart)= 0.00002410 RMS(Int)= 0.00001283 Iteration 2 RMS(Cart)= 0.00000790 RMS(Int)= 0.00001417 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00001512 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.01591 0.00000 0.00000 0.00000 4.06291 R2 2.58518 -0.00732 -0.00044 -0.02492 -0.02556 2.55962 R3 4.54034 0.00554 -0.01068 -0.02071 -0.03134 4.50901 R4 2.05052 -0.00118 0.00008 -0.00413 -0.00406 2.04646 R5 2.05139 -0.00030 0.00043 0.00122 0.00165 2.05305 R6 2.57068 -0.00074 -0.00318 -0.00978 -0.01304 2.55765 R7 2.05074 -0.00231 0.00208 0.01045 0.01276 2.06350 R8 2.04391 0.00087 0.00033 0.00521 0.00554 2.04945 R9 4.15862 0.01604 0.00000 0.00000 0.00000 4.15862 R10 2.03498 0.00242 0.00138 0.01239 0.01378 2.04875 R11 2.04876 -0.00021 0.00031 0.00060 0.00090 2.04966 R12 2.56181 0.00388 -0.00322 0.01961 0.01670 2.57851 R13 2.05042 0.00037 -0.00016 0.00045 0.00028 2.05070 R14 2.04208 0.00067 0.00054 0.00562 0.00615 2.04823 R15 2.72270 -0.00281 -0.00020 -0.00485 -0.00494 2.71776 R16 2.05167 0.00151 -0.00005 0.00844 0.00840 2.06007 R17 2.05947 -0.00040 0.00081 0.00479 0.00560 2.06507 A1 1.78308 -0.00020 -0.00376 -0.01357 -0.01734 1.76574 A2 1.81599 -0.00054 0.00071 -0.01228 -0.01136 1.80463 A3 1.38484 0.00096 0.00194 0.01652 0.01804 1.40288 A4 2.22775 -0.00110 -0.00031 -0.00157 -0.00284 2.22491 A5 2.11025 0.00013 -0.00005 0.00155 0.00139 2.11164 A6 2.16139 -0.00082 0.00112 -0.00417 -0.00308 2.15831 A7 1.63916 -0.00048 -0.00360 -0.02754 -0.03115 1.60802 A8 1.04492 0.00239 0.00335 0.02769 0.03142 1.07634 A9 1.96470 0.00062 -0.00050 0.00634 0.00588 1.97058 A10 1.92482 0.00098 0.00045 0.01026 0.00943 1.93425 A11 1.47678 -0.00014 0.00424 0.00271 0.00777 1.48455 A12 2.11019 0.00266 -0.00119 -0.00054 -0.00157 2.10861 A13 2.12901 -0.00034 0.00025 -0.00535 -0.00527 2.12374 A14 2.00069 -0.00146 0.00164 0.00634 0.00806 2.00876 A15 1.89199 -0.00300 0.00043 0.01541 0.01485 1.90684 A16 2.14948 0.00085 -0.00169 -0.01537 -0.01733 2.13215 A17 2.11355 -0.00073 0.00115 0.01025 0.01161 2.12516 A18 1.45305 0.00058 0.00297 0.00346 0.00736 1.46041 A19 1.59732 0.00173 -0.00492 -0.03950 -0.04412 1.55320 A20 1.98373 0.00018 0.00098 0.01083 0.01172 1.99545 A21 1.69422 -0.00059 -0.00154 -0.00194 -0.00409 1.69013 A22 1.45139 0.00117 -0.00209 0.00326 0.00120 1.45259 A23 1.80065 -0.00063 0.00156 -0.00789 -0.00590 1.79474 A24 2.14840 -0.00166 0.00028 -0.00031 0.00005 2.14845 A25 2.13897 0.00125 -0.00007 -0.00513 -0.00530 2.13367 A26 1.96218 0.00036 0.00042 0.00759 0.00800 1.97018 A27 2.09747 0.00157 -0.00010 0.02558 0.02549 2.12296 A28 2.11988 -0.00046 -0.00026 -0.01004 -0.01040 2.10948 A29 2.05363 -0.00102 -0.00035 -0.01691 -0.01738 2.03625 A30 2.12094 0.00153 -0.00280 0.00280 -0.00055 2.12039 A31 2.10261 -0.00065 0.00134 0.00111 0.00264 2.10525 A32 2.04465 -0.00078 0.00041 -0.00194 -0.00139 2.04326 D1 0.70110 0.00000 0.01433 0.04948 0.06352 0.76462 D2 -1.43107 0.00030 0.01246 0.05296 0.06497 -1.36610 D3 2.90990 -0.00019 0.01280 0.03926 0.05226 2.96216 D4 0.77773 0.00011 0.01093 0.04274 0.05371 0.83145 D5 -1.43904 0.00070 0.01257 0.05037 0.06292 -1.37612 D6 2.71197 0.00100 0.01070 0.05385 0.06438 2.77635 D7 -0.99600 -0.00056 -0.00449 -0.01036 -0.01415 -1.01015 D8 1.95516 0.00001 -0.01215 0.00181 -0.00984 1.94531 D9 -0.83060 -0.00183 -0.00945 -0.03402 -0.04342 -0.87402 D10 2.12056 -0.00125 -0.01711 -0.02185 -0.03911 2.08145 D11 -2.99854 0.00021 -0.00248 0.01478 0.01252 -2.98602 D12 -0.04738 0.00079 -0.01014 0.02695 0.01682 -0.03056 D13 0.49149 0.00035 -0.00438 0.00016 -0.00409 0.48741 D14 -2.84054 0.00092 -0.01204 0.01233 0.00022 -2.84032 D15 0.22071 -0.00036 -0.01193 -0.05488 -0.06731 0.15341 D16 1.86105 -0.00135 -0.00853 -0.04592 -0.05494 1.80611 D17 -1.58557 -0.00009 -0.00658 -0.02069 -0.02739 -1.61296 D18 -1.56568 0.00289 -0.00339 -0.04414 -0.04757 -1.61325 D19 0.07465 0.00190 0.00001 -0.03518 -0.03521 0.03944 D20 2.91122 0.00316 0.00196 -0.00995 -0.00765 2.90356 D21 1.90456 -0.00003 -0.00622 -0.04696 -0.05357 1.85099 D22 -2.73829 -0.00102 -0.00282 -0.03800 -0.04121 -2.77950 D23 0.09827 0.00024 -0.00086 -0.01277 -0.01365 0.08462 D24 -1.10709 0.00258 0.00589 0.07639 0.08211 -1.02498 D25 1.03327 0.00103 0.00608 0.07642 0.08250 1.11578 D26 2.97932 0.00166 0.00604 0.08518 0.09118 3.07050 D27 3.03360 0.00171 0.00673 0.09039 0.09684 3.13044 D28 -1.10922 0.00016 0.00691 0.09042 0.09724 -1.01199 D29 0.83682 0.00079 0.00687 0.09918 0.10591 0.94273 D30 1.05009 0.00175 0.00517 0.07492 0.07992 1.13001 D31 -3.09274 0.00020 0.00535 0.07495 0.08032 -3.01242 D32 -1.14669 0.00083 0.00531 0.08371 0.08899 -1.05770 D33 1.07854 0.00115 0.00491 -0.02585 -0.02143 1.05711 D34 -1.89191 0.00061 0.01050 -0.01464 -0.00434 -1.89625 D35 -0.42979 0.00026 0.00838 -0.02847 -0.02023 -0.45002 D36 2.88294 -0.00028 0.01397 -0.01727 -0.00314 2.87981 D37 3.00858 0.00040 0.00570 -0.03897 -0.03362 2.97495 D38 0.03813 -0.00015 0.01129 -0.02777 -0.01653 0.02159 D39 -0.02501 0.00024 -0.00353 0.01173 0.00834 -0.01667 D40 -2.98221 -0.00031 0.00381 -0.00035 0.00376 -2.97846 D41 2.95181 0.00081 -0.00890 0.00140 -0.00762 2.94419 D42 -0.00539 0.00025 -0.00157 -0.01068 -0.01220 -0.01759 Item Value Threshold Converged? Maximum Force 0.008025 0.000450 NO RMS Force 0.001261 0.000300 NO Maximum Displacement 0.127764 0.001800 NO RMS Displacement 0.039018 0.001200 NO Predicted change in Energy=-6.982721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854744 1.639678 0.475943 2 6 0 0.015974 -0.236305 -0.111452 3 6 0 1.367353 -0.173027 -0.071505 4 6 0 1.977631 1.717395 0.875449 5 6 0 1.353406 2.550073 -0.007059 6 6 0 -0.071540 2.515085 -0.198522 7 1 0 1.942659 -0.621490 0.730549 8 1 0 -0.545546 -0.716316 0.692694 9 1 0 -0.533785 -0.095050 -1.035576 10 1 0 -1.901393 1.520044 0.224994 11 1 0 -0.606369 1.240227 1.455263 12 1 0 1.481765 1.293975 1.742892 13 1 0 3.056746 1.626561 0.920716 14 1 0 1.928171 3.143950 -0.717948 15 1 0 -0.476094 3.097935 -1.029668 16 1 0 1.952308 0.097378 -0.943939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149999 0.000000 3 C 2.919471 1.353450 0.000000 4 C 2.861466 2.939220 2.200649 0.000000 5 C 2.436808 3.092495 2.723899 1.364489 0.000000 6 C 1.354491 2.754158 3.051638 2.447207 1.438177 7 H 3.605991 2.137627 1.084153 2.343630 3.309094 8 H 2.386063 1.091956 2.130340 3.510380 3.842522 9 H 2.323142 1.084524 2.133036 3.639256 3.408228 10 H 1.082942 2.621879 3.693115 3.938129 3.421772 11 H 1.086425 2.240993 2.867731 2.690897 2.773950 12 H 2.680289 2.815830 2.336070 1.085184 2.157913 13 H 3.936717 3.712403 2.660276 1.083877 2.148257 14 H 3.381245 3.930707 3.425601 2.139256 1.090141 15 H 2.129964 3.493194 3.874992 3.399430 2.166322 16 H 3.503468 2.133956 1.084634 2.436241 2.692981 6 7 8 9 10 6 C 0.000000 7 H 3.841650 0.000000 8 H 3.385395 2.490299 0.000000 9 H 2.779773 3.086926 1.836581 0.000000 10 H 2.125520 4.429276 2.656759 2.463314 0.000000 11 H 2.155530 3.238633 2.100779 2.827103 1.808023 12 H 2.770010 2.215010 3.042068 3.702934 3.714954 13 H 3.439235 2.516165 4.303205 4.436546 5.007845 14 H 2.159657 4.034463 4.796961 4.080838 4.265181 15 H 1.092786 4.773138 4.185674 3.193512 2.468884 16 H 3.239894 1.822299 3.095148 2.495212 4.270994 11 12 13 14 15 11 H 0.000000 12 H 2.108536 0.000000 13 H 3.722016 1.807526 0.000000 14 H 3.843292 3.110855 2.502272 0.000000 15 H 3.105307 3.843771 4.295334 2.424826 0.000000 16 H 3.689051 2.978644 2.652381 3.055038 3.861066 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 -0.241971 -1.464553 0.480030 2 6 0 1.562870 -0.511459 -0.195732 3 6 0 1.384435 0.824511 -0.318912 4 6 0 -0.566530 1.377903 0.535693 5 6 0 -1.328346 0.583427 -0.270704 6 6 0 -1.169316 -0.845810 -0.289278 7 1 0 1.768973 1.527857 0.411034 8 1 0 2.075317 -0.929590 0.673136 9 1 0 1.484259 -1.177578 -1.047963 10 1 0 -0.029735 -2.519398 0.357475 11 1 0 0.118534 -1.067677 1.424935 12 1 0 -0.117094 1.027372 1.459143 13 1 0 -0.568407 2.458504 0.451507 14 1 0 -1.956913 1.015952 -1.049314 15 1 0 -1.701748 -1.395326 -1.069489 16 1 0 1.079961 1.275769 -1.257044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3485843 3.8189027 2.4186378 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8280581161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999713 0.002720 0.000845 0.023800 Ang= 2.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.111293658798 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0053 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 -0.012688666 0.014241136 0.010647950 2 6 -0.000316969 -0.020708591 -0.005100638 3 6 0.003798330 -0.014640559 -0.006096501 4 6 0.001846950 0.018177449 0.002953482 5 6 0.001602080 -0.003509789 0.003458376 6 6 0.006069053 0.003871162 -0.003498500 7 1 0.000008541 0.000025157 -0.000776327 8 1 0.000732839 0.000878699 -0.004087680 9 1 -0.000492227 -0.000163970 0.000741848 10 1 -0.000528570 -0.000899854 0.000152823 11 1 0.000220562 0.001938743 0.000505311 12 1 -0.000152044 0.000886874 -0.000392075 13 1 -0.001406389 0.000883141 -0.000747763 14 1 0.000456889 0.000186591 0.000738440 15 1 0.000853745 -0.000423711 0.000774973 16 1 -0.000004125 -0.000742477 0.000726281 ------------------------------------------------------------------- Cartesian Forces: Max 0.020708591 RMS 0.005887533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017962997 RMS 0.003163764 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -5.11D-04 DEPred=-6.98D-04 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 5.0454D+00 1.0720D+00 Trust test= 7.31D-01 RLast= 3.57D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.01048 0.01450 0.01606 0.01709 Eigenvalues --- 0.01839 0.02321 0.02870 0.03782 0.04004 Eigenvalues --- 0.04328 0.05531 0.05692 0.06114 0.07469 Eigenvalues --- 0.08278 0.08492 0.08805 0.09317 0.10904 Eigenvalues --- 0.12639 0.13176 0.15282 0.15726 0.17130 Eigenvalues --- 0.19245 0.29295 0.30670 0.32446 0.32546 Eigenvalues --- 0.32738 0.32787 0.32875 0.33051 0.34590 Eigenvalues --- 0.35035 0.42255 0.53569 0.61198 0.67732 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.57239606D-04 EMin= 2.51615347D-03 Quartic linear search produced a step of -0.16083. Iteration 1 RMS(Cart)= 0.02989007 RMS(Int)= 0.00060651 Iteration 2 RMS(Cart)= 0.00067318 RMS(Int)= 0.00022424 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00022424 Iteration 1 RMS(Cart)= 0.00005409 RMS(Int)= 0.00002877 Iteration 2 RMS(Cart)= 0.00001758 RMS(Int)= 0.00003179 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00003396 Iteration 4 RMS(Cart)= 0.00000198 RMS(Int)= 0.00003478 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00003507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.01672 0.00000 0.00000 0.00000 4.06291 R2 2.55962 0.00766 0.00411 0.00232 0.00650 2.56612 R3 4.50901 0.00464 0.00504 -0.03422 -0.02875 4.48026 R4 2.04646 0.00057 0.00065 0.00014 0.00079 2.04726 R5 2.05305 -0.00021 -0.00027 -0.00115 -0.00142 2.05163 R6 2.55765 0.00688 0.00210 0.01173 0.01368 2.57133 R7 2.06350 -0.00494 -0.00205 -0.00458 -0.00652 2.05698 R8 2.04945 -0.00040 -0.00089 -0.00101 -0.00190 2.04756 R9 4.15862 0.01796 0.00000 0.00000 0.00000 4.15862 R10 2.04875 -0.00058 -0.00222 0.00116 -0.00105 2.04770 R11 2.04966 -0.00077 -0.00015 -0.00272 -0.00286 2.04680 R12 2.57851 -0.00656 -0.00269 -0.00635 -0.00896 2.56955 R13 2.05070 -0.00059 -0.00005 0.00013 0.00008 2.05078 R14 2.04823 -0.00151 -0.00099 -0.00159 -0.00258 2.04565 R15 2.71776 -0.00076 0.00080 -0.00379 -0.00284 2.71492 R16 2.06007 -0.00014 -0.00135 0.00052 -0.00083 2.05924 R17 2.06507 -0.00113 -0.00090 -0.00179 -0.00269 2.06238 A1 1.76574 -0.00038 0.00279 -0.00776 -0.00505 1.76069 A2 1.80463 -0.00054 0.00183 -0.00348 -0.00151 1.80312 A3 1.40288 0.00075 -0.00290 0.01755 0.01441 1.41729 A4 2.22491 -0.00207 0.00046 0.00414 0.00358 2.22850 A5 2.11164 0.00131 -0.00022 -0.00038 -0.00051 2.11113 A6 2.15831 -0.00128 0.00049 -0.00585 -0.00534 2.15297 A7 1.60802 -0.00028 0.00501 -0.03119 -0.02592 1.58210 A8 1.07634 0.00239 -0.00505 0.04093 0.03627 1.11261 A9 1.97058 -0.00006 -0.00095 0.00467 0.00366 1.97424 A10 1.93425 -0.00077 -0.00152 -0.00617 -0.00849 1.92576 A11 1.48455 0.00180 -0.00125 0.02639 0.02540 1.50995 A12 2.10861 0.00326 0.00025 0.00268 0.00307 2.11169 A13 2.12374 -0.00057 0.00085 -0.00114 -0.00026 2.12349 A14 2.00876 -0.00183 -0.00130 -0.00244 -0.00381 2.00495 A15 1.90684 -0.00286 -0.00239 0.00588 0.00270 1.90954 A16 2.13215 0.00042 0.00279 -0.00619 -0.00338 2.12878 A17 2.12516 -0.00002 -0.00187 0.00499 0.00301 2.12816 A18 1.46041 0.00167 -0.00118 0.02299 0.02193 1.48235 A19 1.55320 0.00098 0.00710 -0.02571 -0.01810 1.53509 A20 1.99545 -0.00031 -0.00188 0.00031 -0.00143 1.99401 A21 1.69013 0.00309 0.00066 0.01674 0.01766 1.70779 A22 1.45259 -0.00044 -0.00019 -0.01246 -0.01285 1.43974 A23 1.79474 -0.00150 0.00095 0.00056 0.00154 1.79628 A24 2.14845 -0.00036 -0.00001 -0.00263 -0.00271 2.14574 A25 2.13367 -0.00061 0.00085 -0.00557 -0.00469 2.12898 A26 1.97018 0.00060 -0.00129 0.00656 0.00527 1.97545 A27 2.12296 0.00078 -0.00410 -0.00284 -0.00714 2.11582 A28 2.10948 -0.00099 0.00167 -0.00089 0.00090 2.11038 A29 2.03625 0.00036 0.00280 0.00467 0.00753 2.04378 A30 2.12039 0.00108 0.00009 -0.00511 -0.00522 2.11516 A31 2.10525 -0.00006 -0.00042 0.00252 0.00216 2.10742 A32 2.04326 -0.00094 0.00022 0.00333 0.00366 2.04691 D1 0.76462 -0.00117 -0.01022 0.07656 0.06631 0.83092 D2 -1.36610 -0.00116 -0.01045 0.06822 0.05776 -1.30834 D3 2.96216 -0.00010 -0.00840 0.07130 0.06293 3.02509 D4 0.83145 -0.00010 -0.00864 0.06296 0.05438 0.88583 D5 -1.37612 0.00002 -0.01012 0.07975 0.06958 -1.30654 D6 2.77635 0.00003 -0.01035 0.07141 0.06103 2.83738 D7 -1.01015 -0.00050 0.00228 -0.02103 -0.01837 -1.02852 D8 1.94531 -0.00010 0.00158 -0.01589 -0.01409 1.93123 D9 -0.87402 -0.00140 0.00698 -0.05987 -0.05306 -0.92707 D10 2.08145 -0.00099 0.00629 -0.05473 -0.04877 2.03267 D11 -2.98602 -0.00016 -0.00201 -0.01074 -0.01252 -2.99854 D12 -0.03056 0.00025 -0.00271 -0.00561 -0.00824 -0.03880 D13 0.48741 -0.00004 0.00066 -0.00573 -0.00505 0.48236 D14 -2.84032 0.00037 -0.00004 -0.00059 -0.00076 -2.84108 D15 0.15341 -0.00263 0.01083 -0.08124 -0.07018 0.08323 D16 1.80611 -0.00226 0.00884 -0.05116 -0.04236 1.76375 D17 -1.61296 -0.00187 0.00440 -0.05509 -0.05051 -1.66347 D18 -1.61325 0.00176 0.00765 -0.05636 -0.04828 -1.66153 D19 0.03944 0.00213 0.00566 -0.02629 -0.02046 0.01898 D20 2.90356 0.00252 0.00123 -0.03022 -0.02861 2.87495 D21 1.85099 -0.00114 0.00862 -0.05258 -0.04393 1.80706 D22 -2.77950 -0.00077 0.00663 -0.02251 -0.01611 -2.79561 D23 0.08462 -0.00037 0.00220 -0.02644 -0.02426 0.06036 D24 -1.02498 0.00079 -0.01321 0.06268 0.04980 -0.97518 D25 1.11578 0.00020 -0.01327 0.05812 0.04495 1.16073 D26 3.07050 0.00078 -0.01466 0.06237 0.04778 3.11828 D27 3.13044 0.00001 -0.01558 0.06088 0.04541 -3.10733 D28 -1.01199 -0.00058 -0.01564 0.05632 0.04056 -0.97143 D29 0.94273 0.00001 -0.01703 0.06057 0.04339 0.98613 D30 1.13001 0.00057 -0.01285 0.05883 0.04629 1.17630 D31 -3.01242 -0.00002 -0.01292 0.05427 0.04144 -2.97098 D32 -1.05770 0.00056 -0.01431 0.05852 0.04428 -1.01342 D33 1.05711 0.00130 0.00345 -0.00585 -0.00262 1.05449 D34 -1.89625 0.00030 0.00070 -0.01236 -0.01185 -1.90811 D35 -0.45002 -0.00014 0.00325 -0.00154 0.00163 -0.44839 D36 2.87981 -0.00114 0.00050 -0.00804 -0.00761 2.87220 D37 2.97495 0.00143 0.00541 0.00482 0.01021 2.98516 D38 0.02159 0.00043 0.00266 -0.00169 0.00097 0.02257 D39 -0.01667 -0.00022 -0.00134 -0.00023 -0.00180 -0.01847 D40 -2.97846 -0.00070 -0.00060 -0.00515 -0.00583 -2.98429 D41 2.94419 0.00060 0.00123 0.00548 0.00649 2.95068 D42 -0.01759 0.00013 0.00196 0.00057 0.00246 -0.01513 Item Value Threshold Converged? Maximum Force 0.008105 0.000450 NO RMS Force 0.001557 0.000300 NO Maximum Displacement 0.106652 0.001800 NO RMS Displacement 0.029968 0.001200 NO Predicted change in Energy=-3.868459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844675 1.634340 0.496170 2 6 0 0.011641 -0.233516 -0.136551 3 6 0 1.368690 -0.185164 -0.049664 4 6 0 1.975774 1.725820 0.857224 5 6 0 1.349607 2.554870 -0.019986 6 6 0 -0.075941 2.515603 -0.194051 7 1 0 1.907288 -0.637285 0.774763 8 1 0 -0.582558 -0.717809 0.636256 9 1 0 -0.504162 -0.075818 -1.076282 10 1 0 -1.897294 1.515846 0.268955 11 1 0 -0.571589 1.238711 1.469613 12 1 0 1.482083 1.306200 1.727801 13 1 0 3.054342 1.642754 0.897554 14 1 0 1.920238 3.151948 -0.730853 15 1 0 -0.495609 3.097041 -1.016779 16 1 0 1.988708 0.066570 -0.901341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149999 0.000000 3 C 2.916764 1.360687 0.000000 4 C 2.844937 2.946932 2.200649 0.000000 5 C 2.434885 3.094969 2.740261 1.359745 0.000000 6 C 1.357933 2.751114 3.066259 2.436898 1.436672 7 H 3.579273 2.141729 1.083597 2.365535 3.336539 8 H 2.370851 1.088505 2.135783 3.544745 3.856728 9 H 2.348019 1.083520 2.138569 3.624145 3.387143 10 H 1.083362 2.620827 3.696161 3.923112 3.421319 11 H 1.085676 2.255520 2.846103 2.664837 2.764449 12 H 2.652998 2.829970 2.323016 1.085227 2.152089 13 H 3.919633 3.721262 2.660813 1.082513 2.140084 14 H 3.384297 3.931578 3.450295 2.135161 1.089703 15 H 2.133157 3.482056 3.896639 3.391146 2.166188 16 H 3.526896 2.140969 1.083119 2.417815 2.716040 6 7 8 9 10 6 C 0.000000 7 H 3.848701 0.000000 8 H 3.376540 2.494996 0.000000 9 H 2.770770 3.091392 1.830598 0.000000 10 H 2.128665 4.400757 2.617758 2.506766 0.000000 11 H 2.154971 3.185437 2.126635 2.866028 1.809939 12 H 2.753835 2.205950 3.090441 3.703785 3.686784 13 H 3.428139 2.555267 4.343683 4.417292 4.992990 14 H 2.162827 4.077418 4.807078 4.051606 4.272002 15 H 1.091364 4.788396 4.158506 3.173428 2.473461 16 H 3.280365 1.819716 3.096912 2.503054 4.309409 11 12 13 14 15 11 H 0.000000 12 H 2.070938 0.000000 13 H 3.692950 1.809579 0.000000 14 H 3.835588 3.105438 2.493104 0.000000 15 H 3.105047 3.827676 4.287398 2.433329 0.000000 16 H 3.681095 2.950549 2.618388 3.090843 3.920320 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 -0.239192 -1.453363 0.493288 2 6 0 1.560513 -0.518557 -0.220642 3 6 0 1.396591 0.830343 -0.291834 4 6 0 -0.574000 1.371630 0.524644 5 6 0 -1.332211 0.580275 -0.280205 6 6 0 -1.170077 -0.847198 -0.287737 7 1 0 1.787546 1.496703 0.467968 8 1 0 2.079785 -0.976493 0.619295 9 1 0 1.462951 -1.150381 -1.095455 10 1 0 -0.028612 -2.511066 0.390362 11 1 0 0.115279 -1.037516 1.431432 12 1 0 -0.129302 1.018848 1.449579 13 1 0 -0.582744 2.450827 0.440418 14 1 0 -1.962929 1.012339 -1.056716 15 1 0 -1.699914 -1.406731 -1.060570 16 1 0 1.108198 1.324692 -1.211396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3680679 3.8008225 2.4165888 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8183934896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000919 0.000651 0.000013 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.110809385447 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0053 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 -0.011108615 0.015645061 0.008296182 2 6 0.007427925 -0.018403923 -0.005184894 3 6 -0.003983941 -0.014778849 -0.006044389 4 6 0.004868351 0.014636408 0.006543628 5 6 -0.000905451 -0.000300901 0.000037283 6 6 0.003460658 0.001873548 -0.002200653 7 1 -0.000177822 0.000137096 -0.000615077 8 1 0.000556468 0.000317864 -0.002729214 9 1 -0.000251106 0.000132650 0.000456587 10 1 -0.000031089 -0.001060339 0.000093358 11 1 0.000054577 0.001475422 0.000700368 12 1 0.000163795 0.000558131 0.000111956 13 1 -0.000484613 0.000088010 -0.000308884 14 1 0.000157564 0.000317946 0.000177252 15 1 0.000547699 -0.000264989 0.000447386 16 1 -0.000294401 -0.000373135 0.000219110 ------------------------------------------------------------------- Cartesian Forces: Max 0.018403923 RMS 0.005486035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017265260 RMS 0.002687612 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 20 21 22 DE= -4.84D-04 DEPred=-3.87D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.0454D+00 7.8902D-01 Trust test= 1.25D+00 RLast= 2.63D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.01060 0.01443 0.01597 0.01719 Eigenvalues --- 0.01860 0.02186 0.02877 0.03708 0.04004 Eigenvalues --- 0.04319 0.05305 0.05665 0.06055 0.07466 Eigenvalues --- 0.08317 0.08621 0.08746 0.09315 0.10895 Eigenvalues --- 0.12560 0.13062 0.15271 0.15726 0.17061 Eigenvalues --- 0.19139 0.28446 0.30707 0.32412 0.32549 Eigenvalues --- 0.32774 0.32825 0.32883 0.33148 0.34710 Eigenvalues --- 0.34903 0.46802 0.54962 0.56083 0.67790 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.95298723D-04 EMin= 1.97430620D-03 Quartic linear search produced a step of 0.55547. Iteration 1 RMS(Cart)= 0.03758797 RMS(Int)= 0.00098413 Iteration 2 RMS(Cart)= 0.00102060 RMS(Int)= 0.00048232 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00048232 Iteration 1 RMS(Cart)= 0.00010030 RMS(Int)= 0.00005455 Iteration 2 RMS(Cart)= 0.00003322 RMS(Int)= 0.00006031 Iteration 3 RMS(Cart)= 0.00001130 RMS(Int)= 0.00006451 Iteration 4 RMS(Cart)= 0.00000384 RMS(Int)= 0.00006614 Iteration 5 RMS(Cart)= 0.00000130 RMS(Int)= 0.00006671 Iteration 6 RMS(Cart)= 0.00000044 RMS(Int)= 0.00006691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.01567 0.00000 0.00000 0.00000 4.06291 R2 2.56612 0.00455 0.00361 0.00668 0.01026 2.57639 R3 4.48026 0.00457 -0.01597 -0.00707 -0.02224 4.45802 R4 2.04726 0.00013 0.00044 -0.00135 -0.00090 2.04635 R5 2.05163 0.00010 -0.00079 0.00040 -0.00039 2.05124 R6 2.57133 -0.00068 0.00760 -0.00874 -0.00142 2.56990 R7 2.05698 -0.00356 -0.00362 -0.00232 -0.00570 2.05127 R8 2.04756 -0.00026 -0.00105 0.00036 -0.00069 2.04686 R9 4.15862 0.01727 0.00000 0.00000 0.00000 4.15862 R10 2.04770 -0.00061 -0.00058 0.00057 -0.00001 2.04769 R11 2.04680 -0.00043 -0.00159 -0.00146 -0.00305 2.04375 R12 2.56955 -0.00012 -0.00498 0.00358 -0.00109 2.56846 R13 2.05078 -0.00020 0.00004 -0.00142 -0.00138 2.04940 R14 2.04565 -0.00050 -0.00143 -0.00023 -0.00166 2.04399 R15 2.71492 0.00001 -0.00158 -0.00265 -0.00395 2.71096 R16 2.05924 0.00014 -0.00046 0.00296 0.00250 2.06174 R17 2.06238 -0.00069 -0.00149 -0.00012 -0.00161 2.06076 A1 1.76069 -0.00083 -0.00281 -0.01226 -0.01507 1.74562 A2 1.80312 -0.00027 -0.00084 -0.01253 -0.01317 1.78996 A3 1.41729 0.00065 0.00800 0.01820 0.02571 1.44300 A4 2.22850 -0.00222 0.00199 -0.00809 -0.00830 2.22020 A5 2.11113 0.00099 -0.00028 0.00615 0.00584 2.11696 A6 2.15297 -0.00068 -0.00297 -0.00601 -0.00890 2.14407 A7 1.58210 -0.00009 -0.01440 -0.02602 -0.04001 1.54208 A8 1.11261 0.00198 0.02015 0.03267 0.05356 1.16617 A9 1.97424 -0.00021 0.00203 0.00212 0.00417 1.97841 A10 1.92576 0.00078 -0.00472 0.00177 -0.00492 1.92084 A11 1.50995 0.00053 0.01411 0.00397 0.01902 1.52897 A12 2.11169 0.00270 0.00171 0.00571 0.00795 2.11964 A13 2.12349 -0.00044 -0.00014 -0.00368 -0.00386 2.11962 A14 2.00495 -0.00151 -0.00212 -0.00306 -0.00543 1.99952 A15 1.90954 -0.00188 0.00150 0.01145 0.01106 1.92060 A16 2.12878 0.00060 -0.00187 -0.00433 -0.00644 2.12234 A17 2.12816 -0.00050 0.00167 0.00097 0.00266 2.13082 A18 1.48235 0.00066 0.01218 0.01238 0.02530 1.50764 A19 1.53509 0.00114 -0.01006 -0.02291 -0.03203 1.50306 A20 1.99401 -0.00003 -0.00080 0.00309 0.00260 1.99662 A21 1.70779 0.00098 0.00981 0.00211 0.01174 1.71952 A22 1.43974 0.00015 -0.00714 0.00247 -0.00485 1.43490 A23 1.79628 -0.00070 0.00085 -0.00493 -0.00369 1.79259 A24 2.14574 -0.00045 -0.00151 -0.00019 -0.00177 2.14398 A25 2.12898 0.00019 -0.00261 -0.00335 -0.00590 2.12308 A26 1.97545 0.00010 0.00293 0.00378 0.00669 1.98215 A27 2.11582 0.00060 -0.00397 0.00958 0.00531 2.12113 A28 2.11038 -0.00038 0.00050 -0.00541 -0.00475 2.10563 A29 2.04378 -0.00016 0.00418 -0.00437 -0.00009 2.04368 A30 2.11516 0.00106 -0.00290 0.00387 0.00028 2.11545 A31 2.10742 -0.00021 0.00120 -0.00013 0.00139 2.10881 A32 2.04691 -0.00084 0.00203 -0.00339 -0.00106 2.04586 D1 0.83092 -0.00055 0.03683 0.03451 0.07108 0.90200 D2 -1.30834 -0.00042 0.03208 0.03660 0.06842 -1.23992 D3 3.02509 0.00008 0.03496 0.03094 0.06610 3.09119 D4 0.88583 0.00022 0.03021 0.03303 0.06344 0.94927 D5 -1.30654 0.00001 0.03865 0.03754 0.07606 -1.23048 D6 2.83738 0.00015 0.03390 0.03963 0.07341 2.91079 D7 -1.02852 0.00005 -0.01021 -0.00593 -0.01542 -1.04394 D8 1.93123 0.00007 -0.00783 -0.00397 -0.01142 1.91981 D9 -0.92707 -0.00086 -0.02947 -0.02930 -0.05857 -0.98565 D10 2.03267 -0.00085 -0.02709 -0.02734 -0.05457 1.97811 D11 -2.99854 0.00054 -0.00696 0.01592 0.00939 -2.98915 D12 -0.03880 0.00055 -0.00457 0.01788 0.01340 -0.02540 D13 0.48236 0.00019 -0.00280 0.00718 0.00447 0.48682 D14 -2.84108 0.00021 -0.00042 0.00914 0.00847 -2.83261 D15 0.08323 -0.00137 -0.03898 -0.04484 -0.08384 -0.00061 D16 1.76375 -0.00155 -0.02353 -0.02354 -0.04748 1.71626 D17 -1.66347 -0.00127 -0.02806 -0.02421 -0.05213 -1.71560 D18 -1.66153 0.00211 -0.02682 -0.04467 -0.07086 -1.73239 D19 0.01898 0.00194 -0.01137 -0.02337 -0.03450 -0.01552 D20 2.87495 0.00221 -0.01589 -0.02404 -0.03914 2.83581 D21 1.80706 -0.00038 -0.02440 -0.04035 -0.06496 1.74210 D22 -2.79561 -0.00056 -0.00895 -0.01904 -0.02860 -2.82421 D23 0.06036 -0.00028 -0.01348 -0.01971 -0.03324 0.02711 D24 -0.97518 0.00099 0.02766 0.04752 0.07553 -0.89965 D25 1.16073 0.00048 0.02497 0.04738 0.07254 1.23326 D26 3.11828 0.00065 0.02654 0.05198 0.07868 -3.08623 D27 -3.10733 0.00033 0.02522 0.04634 0.07140 -3.03593 D28 -0.97143 -0.00018 0.02253 0.04620 0.06841 -0.90302 D29 0.98613 -0.00001 0.02410 0.05080 0.07455 1.06068 D30 1.17630 0.00055 0.02571 0.04161 0.06767 1.24397 D31 -2.97098 0.00004 0.02302 0.04147 0.06467 -2.90631 D32 -1.01342 0.00020 0.02459 0.04607 0.07081 -0.94261 D33 1.05449 0.00055 -0.00145 -0.01659 -0.01863 1.03586 D34 -1.90811 0.00018 -0.00658 -0.01484 -0.02177 -1.92988 D35 -0.44839 -0.00022 0.00090 -0.02087 -0.02015 -0.46855 D36 2.87220 -0.00059 -0.00423 -0.01912 -0.02330 2.84890 D37 2.98516 0.00046 0.00567 -0.02246 -0.01707 2.96809 D38 0.02257 0.00008 0.00054 -0.02071 -0.02022 0.00235 D39 -0.01847 -0.00013 -0.00100 0.00481 0.00366 -0.01481 D40 -2.98429 -0.00020 -0.00324 0.00262 -0.00045 -2.98474 D41 2.95068 0.00021 0.00361 0.00295 0.00621 2.95689 D42 -0.01513 0.00014 0.00137 0.00076 0.00210 -0.01303 Item Value Threshold Converged? Maximum Force 0.003728 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.140218 0.001800 NO RMS Displacement 0.037546 0.001200 NO Predicted change in Energy=-2.433653D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844171 1.626448 0.517857 2 6 0 0.010784 -0.224901 -0.163361 3 6 0 1.362700 -0.195343 -0.018905 4 6 0 1.987681 1.733064 0.837541 5 6 0 1.341744 2.557125 -0.029080 6 6 0 -0.083501 2.512168 -0.186165 7 1 0 1.853014 -0.653956 0.831645 8 1 0 -0.625520 -0.722063 0.562056 9 1 0 -0.459426 -0.037119 -1.120890 10 1 0 -1.896906 1.493146 0.301949 11 1 0 -0.552407 1.242672 1.490398 12 1 0 1.514953 1.324852 1.724122 13 1 0 3.066191 1.651326 0.845932 14 1 0 1.901849 3.160041 -0.745399 15 1 0 -0.513890 3.092955 -1.002659 16 1 0 2.023445 0.039694 -0.842211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149999 0.000000 3 C 2.911583 1.359933 0.000000 4 C 2.851832 2.956950 2.200649 0.000000 5 C 2.437934 3.086932 2.752567 1.359170 0.000000 6 C 1.363365 2.738787 3.074100 2.438190 1.434580 7 H 3.545914 2.137273 1.083591 2.390823 3.363523 8 H 2.359082 1.085488 2.137281 3.596159 3.869450 9 H 2.366638 1.083153 2.135310 3.599629 3.341611 10 H 1.082884 2.609114 3.684966 3.928668 3.424979 11 H 1.085471 2.281638 2.830816 2.668099 2.761233 12 H 2.666739 2.868248 2.317826 1.084497 2.149933 13 H 3.924179 3.724837 2.657068 1.081635 2.135377 14 H 3.389447 3.920807 3.475210 2.132916 1.091027 15 H 2.138152 3.462350 3.911811 3.390205 2.162948 16 H 3.548350 2.140479 1.081507 2.385444 2.731914 6 7 8 9 10 6 C 0.000000 7 H 3.848424 0.000000 8 H 3.363610 2.494082 0.000000 9 H 2.741148 3.088731 1.824567 0.000000 10 H 2.136609 4.353449 2.567339 2.536243 0.000000 11 H 2.154613 3.133241 2.174247 2.909525 1.811857 12 H 2.759342 2.196925 3.181491 3.721186 3.700227 13 H 3.424446 2.605058 4.397987 4.375981 4.995324 14 H 2.161966 4.127472 4.813291 3.992298 4.278553 15 H 1.090509 4.796482 4.124943 3.132779 2.484779 16 H 3.314022 1.819887 3.093421 2.499642 4.334832 11 12 13 14 15 11 H 0.000000 12 H 2.082152 0.000000 13 H 3.698186 1.812220 0.000000 14 H 3.833858 3.100990 2.482790 0.000000 15 H 3.104893 3.831151 4.279317 2.430324 0.000000 16 H 3.677394 2.914834 2.556267 3.124216 3.973186 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 -0.209384 -1.453598 0.510225 2 6 0 1.559667 -0.497544 -0.250639 3 6 0 1.393074 0.852114 -0.259925 4 6 0 -0.603129 1.370920 0.507455 5 6 0 -1.343002 0.552408 -0.286250 6 6 0 -1.153560 -0.869600 -0.281130 7 1 0 1.785155 1.478092 0.532914 8 1 0 2.104512 -0.995429 0.545313 9 1 0 1.436959 -1.088250 -1.150211 10 1 0 0.031931 -2.504988 0.415445 11 1 0 0.125805 -1.017845 1.446182 12 1 0 -0.165974 1.043761 1.444469 13 1 0 -0.629323 2.446332 0.394593 14 1 0 -1.985637 0.965302 -1.065274 15 1 0 -1.673769 -1.444866 -1.047721 16 1 0 1.108345 1.389694 -1.154126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3625840 3.8006968 2.4128601 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7863496257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000067 -0.000031 -0.008054 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.110571912915 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0053 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 -0.006752939 0.017687800 0.005196856 2 6 0.006002378 -0.016696893 -0.006049485 3 6 -0.003069717 -0.014922032 -0.005014788 4 6 0.004625353 0.013865382 0.006921493 5 6 -0.000642874 0.001029024 -0.001146189 6 6 -0.000413232 -0.000967408 0.001024995 7 1 0.000258164 0.000253587 -0.000589509 8 1 0.000193728 0.000108069 -0.001184226 9 1 -0.000518734 0.000035144 -0.000021170 10 1 0.000173929 -0.000319611 0.000109321 11 1 -0.000089522 0.000824707 0.000371590 12 1 0.000156134 -0.000006031 0.000219607 13 1 0.000069988 -0.000075674 0.000403920 14 1 -0.000224043 -0.000140598 0.000034283 15 1 0.000114591 -0.000471289 0.000202601 16 1 0.000116794 -0.000204177 -0.000479299 ------------------------------------------------------------------- Cartesian Forces: Max 0.017687800 RMS 0.005132942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016568398 RMS 0.002505588 Search for a local minimum. Step number 23 out of a maximum of 100 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 22 23 DE= -2.37D-04 DEPred=-2.43D-04 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D+00 1.0400D+00 Trust test= 9.76D-01 RLast= 3.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00217 0.01124 0.01462 0.01610 0.01722 Eigenvalues --- 0.01860 0.02005 0.02858 0.03610 0.04033 Eigenvalues --- 0.04379 0.05153 0.05655 0.06062 0.07509 Eigenvalues --- 0.08382 0.08679 0.08716 0.09290 0.10540 Eigenvalues --- 0.12433 0.12737 0.15270 0.15756 0.17022 Eigenvalues --- 0.18995 0.27751 0.30706 0.32471 0.32550 Eigenvalues --- 0.32780 0.32851 0.32882 0.33125 0.34728 Eigenvalues --- 0.34863 0.51141 0.55273 0.56855 0.67485 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-4.61296888D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09629 -0.09629 Iteration 1 RMS(Cart)= 0.01071308 RMS(Int)= 0.00011143 Iteration 2 RMS(Cart)= 0.00009175 RMS(Int)= 0.00006809 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006809 Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000926 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00001025 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001098 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.01453 0.00000 0.00000 0.00000 4.06291 R2 2.57639 -0.00091 0.00099 -0.00464 -0.00367 2.57272 R3 4.45802 0.00466 -0.00214 0.00624 0.00421 4.46223 R4 2.04635 -0.00015 -0.00009 -0.00027 -0.00036 2.04599 R5 2.05124 0.00002 -0.00004 -0.00016 -0.00020 2.05104 R6 2.56990 0.00070 -0.00014 0.00560 0.00545 2.57535 R7 2.05127 -0.00244 -0.00055 -0.00541 -0.00592 2.04536 R8 2.04686 0.00025 -0.00007 -0.00007 -0.00013 2.04673 R9 4.15862 0.01657 0.00000 0.00000 0.00000 4.15862 R10 2.04769 -0.00045 0.00000 -0.00190 -0.00190 2.04579 R11 2.04375 0.00039 -0.00029 0.00034 0.00005 2.04380 R12 2.56846 0.00146 -0.00010 0.00304 0.00297 2.57142 R13 2.04940 0.00011 -0.00013 0.00059 0.00045 2.04986 R14 2.04399 0.00008 -0.00016 -0.00032 -0.00048 2.04351 R15 2.71096 0.00061 -0.00038 -0.00234 -0.00270 2.70826 R16 2.06174 -0.00022 0.00024 -0.00104 -0.00080 2.06094 R17 2.06076 -0.00045 -0.00016 -0.00252 -0.00268 2.05809 A1 1.74562 -0.00007 -0.00145 -0.00304 -0.00449 1.74113 A2 1.78996 -0.00024 -0.00127 -0.00234 -0.00360 1.78635 A3 1.44300 0.00025 0.00248 0.01288 0.01532 1.45832 A4 2.22020 -0.00127 -0.00080 -0.00384 -0.00501 2.21518 A5 2.11696 0.00030 0.00056 -0.00005 0.00047 2.11744 A6 2.14407 -0.00018 -0.00086 -0.00262 -0.00344 2.14063 A7 1.54208 0.00006 -0.00385 -0.00808 -0.01185 1.53023 A8 1.16617 0.00125 0.00516 0.02105 0.02630 1.19247 A9 1.97841 -0.00012 0.00040 0.00049 0.00089 1.97930 A10 1.92084 0.00083 -0.00047 -0.00208 -0.00283 1.91801 A11 1.52897 0.00025 0.00183 0.00658 0.00853 1.53750 A12 2.11964 0.00215 0.00077 0.00057 0.00143 2.12108 A13 2.11962 -0.00021 -0.00037 0.00230 0.00193 2.12155 A14 1.99952 -0.00118 -0.00052 -0.00602 -0.00666 1.99285 A15 1.92060 -0.00264 0.00106 -0.00411 -0.00326 1.91734 A16 2.12234 0.00098 -0.00062 0.00431 0.00367 2.12601 A17 2.13082 -0.00073 0.00026 -0.00370 -0.00346 2.12737 A18 1.50764 0.00041 0.00244 0.00941 0.01189 1.51954 A19 1.50306 0.00194 -0.00308 0.00187 -0.00111 1.50195 A20 1.99662 -0.00013 0.00025 -0.00261 -0.00235 1.99427 A21 1.71952 0.00063 0.00113 0.00167 0.00281 1.72234 A22 1.43490 0.00026 -0.00047 0.00021 -0.00029 1.43460 A23 1.79259 -0.00070 -0.00036 0.00284 0.00251 1.79510 A24 2.14398 -0.00049 -0.00017 -0.00086 -0.00105 2.14293 A25 2.12308 0.00059 -0.00057 0.00118 0.00061 2.12369 A26 1.98215 -0.00021 0.00064 -0.00175 -0.00111 1.98104 A27 2.12113 0.00015 0.00051 -0.00476 -0.00430 2.11682 A28 2.10563 0.00005 -0.00046 0.00229 0.00186 2.10749 A29 2.04368 -0.00013 -0.00001 0.00217 0.00218 2.04587 A30 2.11545 0.00142 0.00003 -0.00214 -0.00222 2.11323 A31 2.10881 -0.00084 0.00013 -0.00036 -0.00017 2.10864 A32 2.04586 -0.00056 -0.00010 0.00166 0.00160 2.04745 D1 0.90200 -0.00012 0.00684 0.01796 0.02482 0.92682 D2 -1.23992 -0.00016 0.00659 0.01318 0.01979 -1.22012 D3 3.09119 0.00009 0.00636 0.01582 0.02223 3.11342 D4 0.94927 0.00006 0.00611 0.01104 0.01720 0.96647 D5 -1.23048 0.00002 0.00732 0.01885 0.02618 -1.20430 D6 2.91079 -0.00001 0.00707 0.01407 0.02115 2.93194 D7 -1.04394 -0.00013 -0.00149 -0.00807 -0.00948 -1.05342 D8 1.91981 -0.00003 -0.00110 -0.01354 -0.01462 1.90519 D9 -0.98565 -0.00078 -0.00564 -0.01998 -0.02551 -1.01115 D10 1.97811 -0.00068 -0.00525 -0.02545 -0.03065 1.94746 D11 -2.98915 0.00008 0.00090 -0.00294 -0.00196 -2.99111 D12 -0.02540 0.00018 0.00129 -0.00841 -0.00710 -0.03250 D13 0.48682 0.00010 0.00043 0.00505 0.00549 0.49231 D14 -2.83261 0.00020 0.00082 -0.00042 0.00035 -2.83226 D15 -0.00061 -0.00062 -0.00807 -0.01326 -0.02130 -0.02191 D16 1.71626 -0.00144 -0.00457 -0.00220 -0.00680 1.70947 D17 -1.71560 -0.00093 -0.00502 -0.01110 -0.01609 -1.73169 D18 -1.73239 0.00270 -0.00682 -0.01784 -0.02457 -1.75696 D19 -0.01552 0.00188 -0.00332 -0.00678 -0.01006 -0.02558 D20 2.83581 0.00239 -0.00377 -0.01568 -0.01936 2.81645 D21 1.74210 0.00016 -0.00625 -0.00526 -0.01152 1.73058 D22 -2.82421 -0.00065 -0.00275 0.00580 0.00298 -2.82123 D23 0.02711 -0.00014 -0.00320 -0.00310 -0.00632 0.02080 D24 -0.89965 0.00116 0.00727 0.00592 0.01323 -0.88642 D25 1.23326 0.00064 0.00698 0.00495 0.01195 1.24521 D26 -3.08623 0.00052 0.00758 0.00304 0.01062 -3.07561 D27 -3.03593 0.00035 0.00688 -0.00175 0.00512 -3.03081 D28 -0.90302 -0.00016 0.00659 -0.00272 0.00384 -0.89918 D29 1.06068 -0.00029 0.00718 -0.00464 0.00251 1.06319 D30 1.24397 0.00072 0.00652 0.00204 0.00859 1.25256 D31 -2.90631 0.00021 0.00623 0.00107 0.00731 -2.89900 D32 -0.94261 0.00008 0.00682 -0.00085 0.00598 -0.93663 D33 1.03586 0.00089 -0.00179 0.00477 0.00289 1.03875 D34 -1.92988 0.00048 -0.00210 0.00658 0.00445 -1.92543 D35 -0.46855 0.00023 -0.00194 0.00354 0.00157 -0.46698 D36 2.84890 -0.00018 -0.00224 0.00536 0.00312 2.85202 D37 2.96809 0.00069 -0.00164 0.00994 0.00826 2.97635 D38 0.00235 0.00029 -0.00195 0.01176 0.00982 0.01216 D39 -0.01481 -0.00014 0.00035 -0.00003 0.00032 -0.01450 D40 -2.98474 -0.00020 -0.00004 0.00543 0.00544 -2.97930 D41 2.95689 0.00026 0.00060 -0.00174 -0.00119 2.95570 D42 -0.01303 0.00021 0.00020 0.00372 0.00393 -0.00910 Item Value Threshold Converged? Maximum Force 0.001779 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.049754 0.001800 NO RMS Displacement 0.010737 0.001200 NO Predicted change in Energy=-5.367149D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838528 1.627409 0.526696 2 6 0 0.010401 -0.220256 -0.171836 3 6 0 1.363709 -0.198267 -0.012648 4 6 0 1.985208 1.734861 0.835651 5 6 0 1.338927 2.558089 -0.033962 6 6 0 -0.085501 2.510851 -0.184611 7 1 0 1.845901 -0.663327 0.837764 8 1 0 -0.634596 -0.725061 0.535727 9 1 0 -0.450516 -0.026815 -1.132671 10 1 0 -1.892359 1.491187 0.319065 11 1 0 -0.539387 1.254681 1.501172 12 1 0 1.511393 1.329945 1.723456 13 1 0 3.063657 1.656337 0.848442 14 1 0 1.897174 3.156895 -0.754519 15 1 0 -0.520636 3.082473 -1.003164 16 1 0 2.031693 0.031108 -0.831732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149999 0.000000 3 C 2.910985 1.362816 0.000000 4 C 2.842620 2.955906 2.200649 0.000000 5 C 2.433477 3.082725 2.756550 1.360739 0.000000 6 C 1.361425 2.732821 3.077191 2.435350 1.433151 7 H 3.542653 2.141182 1.082585 2.402231 3.375566 8 H 2.361310 1.082356 2.138095 3.606181 3.872778 9 H 2.374976 1.083083 2.138986 3.593125 3.330315 10 H 1.082694 2.605862 3.683242 3.919409 3.421128 11 H 1.085364 2.297099 2.832753 2.654632 2.753829 12 H 2.653836 2.871974 2.317607 1.084738 2.150954 13 H 3.915534 3.726250 2.659108 1.081380 2.136934 14 H 3.385987 3.912107 3.477365 2.135081 1.090601 15 H 2.135120 3.446901 3.910900 3.387707 2.161552 16 H 3.554106 2.141090 1.081533 2.384345 2.738977 6 7 8 9 10 6 C 0.000000 7 H 3.853695 0.000000 8 H 3.360286 2.499580 0.000000 9 H 2.733460 3.092134 1.817962 0.000000 10 H 2.134980 4.345752 2.557473 2.547701 0.000000 11 H 2.150777 3.131846 2.204660 2.930403 1.812138 12 H 2.754147 2.206690 3.199847 3.721203 3.685626 13 H 3.422658 2.619902 4.409753 4.371181 4.986944 14 H 2.161751 4.139093 4.810840 3.973746 4.276415 15 H 1.089093 4.797971 4.108344 3.112774 2.482359 16 H 3.324214 1.817684 3.090442 2.501055 4.342159 11 12 13 14 15 11 H 0.000000 12 H 2.064164 0.000000 13 H 3.683655 1.811548 0.000000 14 H 3.826669 3.102730 2.486331 0.000000 15 H 3.100464 3.825566 4.278956 2.431701 0.000000 16 H 3.681036 2.913191 2.555250 3.129633 3.981783 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 -0.232524 -1.444037 0.517082 2 6 0 1.548638 -0.521700 -0.257032 3 6 0 1.408916 0.833922 -0.251299 4 6 0 -0.584979 1.376623 0.505478 5 6 0 -1.334541 0.568801 -0.292765 6 6 0 -1.163779 -0.854097 -0.281800 7 1 0 1.815946 1.446200 0.543328 8 1 0 2.093577 -1.037829 0.522806 9 1 0 1.412383 -1.101740 -1.161497 10 1 0 -0.003566 -2.498696 0.430479 11 1 0 0.095836 -1.007144 1.454802 12 1 0 -0.157338 1.041408 1.444312 13 1 0 -0.598584 2.452514 0.397513 14 1 0 -1.965524 0.989475 -1.076541 15 1 0 -1.681539 -1.425451 -1.050958 16 1 0 1.138423 1.384191 -1.142226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3693585 3.7978367 2.4173756 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8091643363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000133 0.000792 0.007221 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.110527650584 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0053 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 -0.008398364 0.015434632 0.006533396 2 6 0.008803026 -0.016082264 -0.006064534 3 6 -0.005641591 -0.014232172 -0.006094789 4 6 0.004306788 0.014260308 0.006110403 5 6 0.000770413 0.000038488 -0.000129784 6 6 0.000691026 0.000289492 -0.000563956 7 1 0.000008600 0.000370600 -0.000128072 8 1 -0.000507038 -0.000132774 0.000276183 9 1 -0.000079267 0.000375157 -0.000119237 10 1 -0.000003819 -0.000469164 0.000127682 11 1 -0.000137768 0.000117860 0.000370157 12 1 0.000188758 0.000030118 0.000145667 13 1 0.000083329 -0.000251159 0.000149226 14 1 -0.000089323 -0.000037388 0.000151017 15 1 -0.000146445 0.000194801 -0.000359079 16 1 0.000151676 0.000093466 -0.000404281 ------------------------------------------------------------------- Cartesian Forces: Max 0.016082264 RMS 0.005119930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016001206 RMS 0.002384341 Search for a local minimum. Step number 24 out of a maximum of 100 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 22 23 24 DE= -4.43D-05 DEPred=-5.37D-05 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 9.72D-02 DXNew= 5.0454D+00 2.9162D-01 Trust test= 8.25D-01 RLast= 9.72D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00222 0.01103 0.01458 0.01628 0.01732 Eigenvalues --- 0.01860 0.02187 0.02857 0.03434 0.04084 Eigenvalues --- 0.04329 0.05011 0.05684 0.06070 0.07473 Eigenvalues --- 0.08362 0.08541 0.08790 0.09281 0.10185 Eigenvalues --- 0.12257 0.12764 0.15246 0.15756 0.17196 Eigenvalues --- 0.18872 0.29289 0.30712 0.32469 0.32570 Eigenvalues --- 0.32754 0.32786 0.32991 0.33167 0.34720 Eigenvalues --- 0.35125 0.54045 0.56094 0.58996 0.67598 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-2.70728215D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83320 0.26004 -0.09324 Iteration 1 RMS(Cart)= 0.00281082 RMS(Int)= 0.00004698 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00004671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004671 Iteration 1 RMS(Cart)= 0.00000990 RMS(Int)= 0.00000551 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000652 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.01377 0.00000 0.00000 0.00000 4.06291 R2 2.57272 0.00217 0.00157 0.00050 0.00206 2.57478 R3 4.46223 0.00422 -0.00278 0.00083 -0.00187 4.46036 R4 2.04599 0.00004 -0.00002 -0.00026 -0.00028 2.04571 R5 2.05104 0.00025 0.00000 0.00053 0.00053 2.05157 R6 2.57535 -0.00183 -0.00104 0.00008 -0.00099 2.57436 R7 2.04536 -0.00082 0.00046 0.00105 0.00153 2.04689 R8 2.04673 0.00021 -0.00004 0.00080 0.00076 2.04748 R9 4.15862 0.01600 0.00000 0.00000 0.00000 4.15862 R10 2.04579 -0.00026 0.00032 -0.00083 -0.00052 2.04527 R11 2.04380 0.00042 -0.00029 0.00141 0.00112 2.04492 R12 2.57142 0.00023 -0.00060 0.00000 -0.00057 2.57085 R13 2.04986 0.00003 -0.00020 -0.00003 -0.00023 2.04963 R14 2.04351 0.00010 -0.00007 0.00031 0.00024 2.04375 R15 2.70826 0.00159 0.00008 0.00062 0.00072 2.70898 R16 2.06094 -0.00017 0.00037 -0.00032 0.00005 2.06098 R17 2.05809 0.00043 0.00030 0.00061 0.00091 2.05900 A1 1.74113 -0.00061 -0.00066 -0.00351 -0.00416 1.73697 A2 1.78635 0.00003 -0.00063 -0.00170 -0.00231 1.78404 A3 1.45832 0.00013 -0.00016 0.00424 0.00404 1.46236 A4 2.21518 -0.00138 0.00006 -0.00329 -0.00345 2.21173 A5 2.11744 0.00045 0.00047 0.00187 0.00232 2.11975 A6 2.14063 -0.00002 -0.00026 -0.00025 -0.00049 2.14014 A7 1.53023 0.00013 -0.00175 -0.00205 -0.00377 1.52647 A8 1.19247 0.00076 0.00061 0.00404 0.00471 1.19718 A9 1.97930 -0.00028 0.00024 -0.00127 -0.00102 1.97829 A10 1.91801 0.00110 0.00001 0.00033 0.00015 1.91816 A11 1.53750 0.00023 0.00035 -0.00436 -0.00392 1.53358 A12 2.12108 0.00217 0.00050 0.00180 0.00236 2.12344 A13 2.12155 -0.00054 -0.00068 -0.00003 -0.00072 2.12084 A14 1.99285 -0.00083 0.00061 -0.00060 -0.00004 1.99282 A15 1.91734 -0.00178 0.00157 -0.00011 0.00129 1.91863 A16 2.12601 0.00061 -0.00121 0.00176 0.00052 2.12653 A17 2.12737 -0.00047 0.00082 -0.00140 -0.00057 2.12679 A18 1.51954 0.00010 0.00037 -0.00229 -0.00186 1.51768 A19 1.50195 0.00133 -0.00280 0.00198 -0.00074 1.50121 A20 1.99427 -0.00001 0.00063 -0.00026 0.00041 1.99468 A21 1.72234 0.00042 0.00063 -0.00337 -0.00277 1.71957 A22 1.43460 0.00011 -0.00040 0.00345 0.00303 1.43763 A23 1.79510 -0.00053 -0.00076 0.00010 -0.00062 1.79447 A24 2.14293 -0.00034 0.00001 0.00078 0.00078 2.14371 A25 2.12369 0.00046 -0.00065 0.00137 0.00072 2.12441 A26 1.98104 -0.00016 0.00081 -0.00214 -0.00133 1.97971 A27 2.11682 0.00038 0.00121 -0.00053 0.00065 2.11747 A28 2.10749 -0.00018 -0.00075 0.00045 -0.00029 2.10720 A29 2.04587 -0.00016 -0.00037 -0.00006 -0.00043 2.04544 A30 2.11323 0.00091 0.00040 0.00049 0.00082 2.11404 A31 2.10864 -0.00043 0.00016 -0.00039 -0.00019 2.10844 A32 2.04745 -0.00047 -0.00036 -0.00013 -0.00046 2.04699 D1 0.92682 -0.00027 0.00249 -0.00110 0.00137 0.92819 D2 -1.22012 0.00000 0.00308 0.00066 0.00372 -1.21641 D3 3.11342 -0.00002 0.00245 -0.00105 0.00143 3.11485 D4 0.96647 0.00025 0.00305 0.00070 0.00378 0.97025 D5 -1.20430 -0.00028 0.00273 -0.00149 0.00123 -1.20307 D6 2.93194 -0.00001 0.00332 0.00027 0.00358 2.93551 D7 -1.05342 0.00012 0.00014 -0.00344 -0.00324 -1.05666 D8 1.90519 0.00012 0.00137 -0.00363 -0.00224 1.90295 D9 -1.01115 -0.00034 -0.00121 -0.00409 -0.00524 -1.01640 D10 1.94746 -0.00034 0.00002 -0.00428 -0.00424 1.94322 D11 -2.99111 0.00034 0.00120 0.00042 0.00166 -2.98945 D12 -0.03250 0.00034 0.00243 0.00022 0.00266 -0.02984 D13 0.49231 -0.00011 -0.00050 -0.00063 -0.00112 0.49120 D14 -2.83226 -0.00011 0.00073 -0.00082 -0.00012 -2.83238 D15 -0.02191 -0.00075 -0.00426 0.00344 -0.00083 -0.02274 D16 1.70947 -0.00156 -0.00329 0.00129 -0.00204 1.70742 D17 -1.73169 -0.00100 -0.00218 0.00165 -0.00051 -1.73220 D18 -1.75696 0.00270 -0.00251 0.00212 -0.00034 -1.75730 D19 -0.02558 0.00189 -0.00154 -0.00004 -0.00155 -0.02713 D20 2.81645 0.00245 -0.00042 0.00032 -0.00002 2.81642 D21 1.73058 0.00004 -0.00414 -0.00188 -0.00603 1.72454 D22 -2.82123 -0.00077 -0.00316 -0.00403 -0.00725 -2.82848 D23 0.02080 -0.00021 -0.00205 -0.00367 -0.00572 0.01508 D24 -0.88642 0.00077 0.00484 -0.00512 -0.00025 -0.88667 D25 1.24521 0.00041 0.00477 -0.00378 0.00100 1.24622 D26 -3.07561 0.00029 0.00556 -0.00533 0.00025 -3.07536 D27 -3.03081 0.00037 0.00580 -0.00608 -0.00030 -3.03111 D28 -0.89918 0.00001 0.00574 -0.00475 0.00096 -0.89822 D29 1.06319 -0.00010 0.00653 -0.00629 0.00020 1.06339 D30 1.25256 0.00051 0.00488 -0.00587 -0.00096 1.25159 D31 -2.89900 0.00015 0.00481 -0.00454 0.00029 -2.89870 D32 -0.93663 0.00004 0.00560 -0.00608 -0.00046 -0.93709 D33 1.03875 0.00044 -0.00222 0.00186 -0.00042 1.03833 D34 -1.92543 0.00021 -0.00277 0.00288 0.00008 -1.92535 D35 -0.46698 0.00007 -0.00214 -0.00021 -0.00237 -0.46934 D36 2.85202 -0.00016 -0.00269 0.00082 -0.00187 2.85015 D37 2.97635 0.00027 -0.00297 0.00011 -0.00289 2.97346 D38 0.01216 0.00004 -0.00352 0.00113 -0.00239 0.00977 D39 -0.01450 -0.00010 0.00029 0.00223 0.00251 -0.01199 D40 -2.97930 -0.00010 -0.00095 0.00245 0.00153 -2.97777 D41 2.95570 0.00012 0.00078 0.00129 0.00204 2.95774 D42 -0.00910 0.00012 -0.00046 0.00151 0.00105 -0.00804 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.013158 0.001800 NO RMS Displacement 0.002806 0.001200 NO Predicted change in Energy=-1.357767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.839977 1.626589 0.528407 2 6 0 0.010451 -0.219410 -0.172702 3 6 0 1.363186 -0.196946 -0.013163 4 6 0 1.986292 1.734969 0.836717 5 6 0 1.339533 2.556268 -0.033893 6 6 0 -0.085133 2.507995 -0.185581 7 1 0 1.845631 -0.661189 0.837203 8 1 0 -0.637030 -0.724984 0.533279 9 1 0 -0.449972 -0.019852 -1.132974 10 1 0 -1.893207 1.487110 0.320670 11 1 0 -0.541271 1.256678 1.504400 12 1 0 1.514079 1.331984 1.726104 13 1 0 3.064778 1.655102 0.848729 14 1 0 1.897613 3.154337 -0.755229 15 1 0 -0.519602 3.077647 -1.006499 16 1 0 2.031170 0.033814 -0.832638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149999 0.000000 3 C 2.910757 1.362295 0.000000 4 C 2.845101 2.956767 2.200649 0.000000 5 C 2.435313 3.080603 2.753394 1.360438 0.000000 6 C 1.362514 2.729110 3.073120 2.435871 1.433532 7 H 3.541437 2.140785 1.082311 2.400283 3.371494 8 H 2.360320 1.083165 2.139693 3.609053 3.872351 9 H 2.371299 1.083482 2.138429 3.590886 3.323657 10 H 1.082544 2.603755 3.681247 3.921511 3.423364 11 H 1.085644 2.301283 2.836014 2.657656 2.755486 12 H 2.657603 2.876315 2.320657 1.084615 2.151029 13 H 3.917975 3.726396 2.658638 1.081505 2.137192 14 H 3.387644 3.909333 3.473812 2.134657 1.090626 15 H 2.136386 3.441912 3.905709 3.388176 2.161985 16 H 3.554274 2.140781 1.082124 2.383840 2.734800 6 7 8 9 10 6 C 0.000000 7 H 3.849372 0.000000 8 H 3.357604 2.502008 0.000000 9 H 2.724091 3.092362 1.818956 0.000000 10 H 2.137201 4.342914 2.552752 2.543018 0.000000 11 H 2.151719 3.133794 2.208898 2.931485 1.811642 12 H 2.755907 2.207444 3.206434 3.722806 3.689025 13 H 3.423326 2.617567 4.412221 4.368762 4.988855 14 H 2.161837 4.134825 4.809761 3.966020 4.278728 15 H 1.089575 4.792959 4.104231 3.100862 2.485554 16 H 3.319487 1.818192 3.092053 2.499829 4.340843 11 12 13 14 15 11 H 0.000000 12 H 2.068644 0.000000 13 H 3.686764 1.810761 0.000000 14 H 3.828209 3.102431 2.486495 0.000000 15 H 3.101776 3.827573 4.279402 2.431449 0.000000 16 H 3.684372 2.915440 2.554196 3.124339 3.975121 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 -0.215656 -1.447862 0.518680 2 6 0 1.553378 -0.504198 -0.257540 3 6 0 1.397810 0.849171 -0.251304 4 6 0 -0.601342 1.370949 0.506320 5 6 0 -1.339432 0.554337 -0.293154 6 6 0 -1.151418 -0.866778 -0.283277 7 1 0 1.796767 1.466125 0.543428 8 1 0 2.104954 -1.016730 0.521127 9 1 0 1.417862 -1.085704 -1.161653 10 1 0 0.028504 -2.498936 0.431897 11 1 0 0.104635 -1.007894 1.458077 12 1 0 -0.172305 1.042096 1.446625 13 1 0 -0.625810 2.446707 0.397693 14 1 0 -1.974159 0.967704 -1.077829 15 1 0 -1.660465 -1.443317 -1.055058 16 1 0 1.119972 1.396240 -1.142659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3630332 3.8035774 2.4194861 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8131265842 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000040 0.000108 -0.005700 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.110511845530 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0053 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 -0.007354060 0.016119958 0.005994251 2 6 0.007997694 -0.015919088 -0.006024285 3 6 -0.005173148 -0.014298394 -0.006179702 4 6 0.004433520 0.014111811 0.006306532 5 6 0.000259247 0.000234377 -0.000310154 6 6 -0.000007584 -0.000116618 0.000148175 7 1 0.000073468 0.000190376 -0.000089964 8 1 -0.000104548 -0.000001562 0.000012303 9 1 -0.000025960 0.000011803 -0.000072310 10 1 0.000020113 -0.000224997 0.000045995 11 1 -0.000096242 0.000149039 0.000160491 12 1 0.000069585 -0.000061631 0.000097976 13 1 0.000056428 -0.000141157 0.000126736 14 1 -0.000109006 -0.000054148 0.000109408 15 1 -0.000060398 -0.000004480 -0.000136905 16 1 0.000020891 0.000004711 -0.000188547 ------------------------------------------------------------------- Cartesian Forces: Max 0.016119958 RMS 0.005066389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016056818 RMS 0.002387588 Search for a local minimum. Step number 25 out of a maximum of 100 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 22 23 24 25 DE= -1.58D-05 DEPred=-1.36D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 5.0454D+00 6.3456D-02 Trust test= 1.16D+00 RLast= 2.12D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00263 0.01014 0.01457 0.01619 0.01740 Eigenvalues --- 0.01853 0.02148 0.02860 0.03082 0.03939 Eigenvalues --- 0.04272 0.04940 0.05790 0.06079 0.07306 Eigenvalues --- 0.07773 0.08604 0.08805 0.09181 0.09760 Eigenvalues --- 0.12398 0.12891 0.15250 0.15775 0.17179 Eigenvalues --- 0.18851 0.29073 0.30744 0.32060 0.32549 Eigenvalues --- 0.32615 0.32787 0.32917 0.33013 0.34617 Eigenvalues --- 0.34895 0.53377 0.54968 0.60886 0.69065 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-1.85953255D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67737 -0.55115 -0.21956 0.09334 Iteration 1 RMS(Cart)= 0.00442617 RMS(Int)= 0.00004645 Iteration 2 RMS(Cart)= 0.00001266 RMS(Int)= 0.00004533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004533 Iteration 1 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000693 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.01390 0.00000 0.00000 0.00000 4.06291 R2 2.57478 0.00079 -0.00003 0.00028 0.00026 2.57504 R3 4.46036 0.00437 0.00134 0.00151 0.00277 4.46313 R4 2.04571 0.00000 -0.00015 0.00008 -0.00007 2.04564 R5 2.05157 0.00007 0.00037 -0.00001 0.00036 2.05193 R6 2.57436 -0.00154 0.00015 -0.00125 -0.00107 2.57329 R7 2.04689 -0.00141 0.00082 -0.00085 -0.00005 2.04684 R8 2.04748 0.00008 0.00056 -0.00001 0.00054 2.04803 R9 4.15862 0.01606 0.00000 0.00000 0.00000 4.15862 R10 2.04527 -0.00012 -0.00059 -0.00020 -0.00079 2.04448 R11 2.04492 0.00016 0.00105 0.00002 0.00107 2.04599 R12 2.57085 0.00046 0.00009 0.00011 0.00017 2.57102 R13 2.04963 0.00007 0.00003 0.00023 0.00026 2.04989 R14 2.04375 0.00007 0.00026 -0.00007 0.00018 2.04393 R15 2.70898 0.00117 0.00052 -0.00037 0.00012 2.70910 R16 2.06098 -0.00016 -0.00030 -0.00045 -0.00076 2.06023 R17 2.05900 0.00012 0.00043 -0.00001 0.00042 2.05942 A1 1.73697 -0.00019 -0.00198 0.00036 -0.00162 1.73535 A2 1.78404 -0.00004 -0.00079 -0.00153 -0.00233 1.78171 A3 1.46236 -0.00004 0.00227 0.00197 0.00429 1.46665 A4 2.21173 -0.00112 -0.00220 -0.00009 -0.00206 2.20968 A5 2.11975 0.00021 0.00108 0.00055 0.00164 2.12140 A6 2.14014 0.00002 0.00007 -0.00042 -0.00037 2.13977 A7 1.52647 0.00020 -0.00031 -0.00041 -0.00076 1.52570 A8 1.19718 0.00068 0.00151 0.00117 0.00262 1.19980 A9 1.97829 -0.00015 -0.00097 -0.00041 -0.00138 1.97690 A10 1.91816 0.00096 0.00021 0.00054 0.00093 1.91910 A11 1.53358 0.00037 -0.00336 0.00082 -0.00262 1.53095 A12 2.12344 0.00202 0.00104 0.00004 0.00100 2.12444 A13 2.12084 -0.00047 0.00012 -0.00017 -0.00005 2.12079 A14 1.99282 -0.00080 -0.00036 -0.00067 -0.00099 1.99183 A15 1.91863 -0.00208 -0.00057 -0.00048 -0.00088 1.91775 A16 2.12653 0.00068 0.00142 0.00116 0.00259 2.12912 A17 2.12679 -0.00051 -0.00107 -0.00073 -0.00180 2.12499 A18 1.51768 0.00020 -0.00212 -0.00168 -0.00385 1.51383 A19 1.50121 0.00154 0.00235 0.00143 0.00370 1.50491 A20 1.99468 -0.00003 -0.00026 -0.00023 -0.00053 1.99415 A21 1.71957 0.00065 -0.00261 0.00026 -0.00235 1.71722 A22 1.43763 0.00000 0.00247 0.00017 0.00266 1.44029 A23 1.79447 -0.00061 0.00024 -0.00081 -0.00060 1.79388 A24 2.14371 -0.00043 0.00056 0.00032 0.00090 2.14461 A25 2.12441 0.00046 0.00112 0.00032 0.00142 2.12584 A26 1.97971 -0.00009 -0.00167 -0.00054 -0.00221 1.97750 A27 2.11747 0.00023 -0.00060 -0.00056 -0.00113 2.11634 A28 2.10720 -0.00009 0.00048 0.00031 0.00078 2.10798 A29 2.04544 -0.00010 -0.00001 0.00031 0.00030 2.04574 A30 2.11404 0.00093 0.00025 0.00008 0.00039 2.11443 A31 2.10844 -0.00049 -0.00028 -0.00008 -0.00040 2.10804 A32 2.04699 -0.00043 -0.00001 -0.00009 -0.00013 2.04686 D1 0.92819 -0.00016 -0.00258 -0.00279 -0.00535 0.92284 D2 -1.21641 0.00002 -0.00137 -0.00305 -0.00441 -1.22081 D3 3.11485 -0.00002 -0.00239 -0.00260 -0.00502 3.10983 D4 0.97025 0.00016 -0.00119 -0.00286 -0.00408 0.96618 D5 -1.20307 -0.00018 -0.00296 -0.00261 -0.00557 -1.20864 D6 2.93551 0.00000 -0.00176 -0.00287 -0.00462 2.93089 D7 -1.05666 0.00010 -0.00195 -0.00019 -0.00220 -1.05885 D8 1.90295 0.00012 -0.00230 -0.00082 -0.00314 1.89981 D9 -1.01640 -0.00035 -0.00130 0.00106 -0.00029 -1.01668 D10 1.94322 -0.00034 -0.00165 0.00043 -0.00123 1.94198 D11 -2.98945 0.00020 0.00000 0.00122 0.00119 -2.98826 D12 -0.02984 0.00022 -0.00034 0.00059 0.00025 -0.02959 D13 0.49120 -0.00007 -0.00048 0.00233 0.00184 0.49304 D14 -2.83238 -0.00005 -0.00083 0.00170 0.00090 -2.83147 D15 -0.02274 -0.00067 0.00458 0.00331 0.00790 -0.01484 D16 1.70742 -0.00153 0.00219 0.00140 0.00363 1.71105 D17 -1.73220 -0.00097 0.00249 0.00217 0.00465 -1.72756 D18 -1.75730 0.00275 0.00328 0.00167 0.00489 -1.75240 D19 -0.02713 0.00189 0.00090 -0.00025 0.00062 -0.02651 D20 2.81642 0.00245 0.00119 0.00052 0.00164 2.81807 D21 1.72454 0.00023 0.00052 0.00465 0.00520 1.72974 D22 -2.82848 -0.00062 -0.00187 0.00274 0.00092 -2.82756 D23 0.01508 -0.00006 -0.00157 0.00351 0.00195 0.01702 D24 -0.88667 0.00091 -0.00555 -0.00300 -0.00858 -0.89525 D25 1.24622 0.00043 -0.00458 -0.00268 -0.00728 1.23894 D26 -3.07536 0.00037 -0.00583 -0.00316 -0.00901 -3.08437 D27 -3.03111 0.00045 -0.00622 -0.00350 -0.00970 -3.04081 D28 -0.89822 -0.00002 -0.00525 -0.00318 -0.00840 -0.90662 D29 1.06339 -0.00009 -0.00650 -0.00366 -0.01013 1.05326 D30 1.25159 0.00064 -0.00588 -0.00331 -0.00921 1.24238 D31 -2.89870 0.00016 -0.00491 -0.00298 -0.00791 -2.90662 D32 -0.93709 0.00010 -0.00617 -0.00347 -0.00965 -0.94674 D33 1.03833 0.00052 0.00182 -0.00040 0.00148 1.03981 D34 -1.92535 0.00023 0.00265 -0.00084 0.00183 -1.92352 D35 -0.46934 0.00015 0.00048 -0.00080 -0.00030 -0.46965 D36 2.85015 -0.00013 0.00130 -0.00124 0.00006 2.85021 D37 2.97346 0.00042 0.00068 -0.00109 -0.00039 2.97307 D38 0.00977 0.00013 0.00151 -0.00154 -0.00003 0.00974 D39 -0.01199 -0.00013 0.00140 0.00156 0.00297 -0.00902 D40 -2.97777 -0.00013 0.00176 0.00217 0.00391 -2.97386 D41 2.95774 0.00015 0.00065 0.00200 0.00268 2.96042 D42 -0.00804 0.00015 0.00101 0.00261 0.00362 -0.00442 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.014850 0.001800 NO RMS Displacement 0.004430 0.001200 NO Predicted change in Energy=-5.144813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840274 1.627459 0.528142 2 6 0 0.010499 -0.219308 -0.170529 3 6 0 1.363318 -0.195284 -0.016893 4 6 0 1.985008 1.734168 0.839596 5 6 0 1.340736 2.555499 -0.032963 6 6 0 -0.083697 2.506495 -0.187196 7 1 0 1.852314 -0.658436 0.829786 8 1 0 -0.634200 -0.725299 0.537657 9 1 0 -0.454359 -0.020534 -1.129150 10 1 0 -1.892885 1.485430 0.319193 11 1 0 -0.544148 1.262182 1.506877 12 1 0 1.511214 1.331298 1.728361 13 1 0 3.063417 1.652634 0.855318 14 1 0 1.899928 3.153022 -0.753285 15 1 0 -0.516567 3.072762 -1.011589 16 1 0 2.026237 0.038022 -0.840496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150001 0.000000 3 C 2.911231 1.361727 0.000000 4 C 2.844400 2.955522 2.200649 0.000000 5 C 2.435755 3.080262 2.750923 1.360526 0.000000 6 C 1.362653 2.727481 3.069602 2.435227 1.433596 7 H 3.544902 2.141435 1.081893 2.396301 3.366813 8 H 2.361784 1.083139 2.139747 3.605606 3.871643 9 H 2.368845 1.083771 2.138131 3.592416 3.325649 10 H 1.082507 2.601697 3.679756 3.920554 3.424232 11 H 1.085835 2.305675 2.843326 2.657944 2.756186 12 H 2.656639 2.874423 2.323410 1.084753 2.151742 13 H 3.917459 3.725163 2.658174 1.081601 2.138186 14 H 3.387936 3.909240 3.470068 2.134867 1.090226 15 H 2.136459 3.438445 3.899167 3.387713 2.162139 16 H 3.551952 2.139690 1.082690 2.387744 2.731248 6 7 8 9 10 6 C 0.000000 7 H 3.846970 0.000000 8 H 3.357522 2.504508 0.000000 9 H 2.722231 3.092748 1.818594 0.000000 10 H 2.138262 4.345501 2.553299 2.536727 0.000000 11 H 2.151793 3.144878 2.213047 2.932927 1.810945 12 H 2.755755 2.209712 3.201588 3.722405 3.687465 13 H 3.423484 2.609304 4.407703 4.371768 4.988017 14 H 2.161763 4.127420 4.809336 3.969307 4.279778 15 H 1.089797 4.787911 4.103567 3.096154 2.486936 16 H 3.312397 1.818006 3.091907 2.498020 4.335825 11 12 13 14 15 11 H 0.000000 12 H 2.068416 0.000000 13 H 3.686666 1.809640 0.000000 14 H 3.828461 3.102958 2.488468 0.000000 15 H 3.101875 3.827782 4.279999 2.431586 0.000000 16 H 3.689933 2.921787 2.560957 3.118779 3.962924 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 -0.209061 -1.449498 0.518444 2 6 0 1.556058 -0.495717 -0.254318 3 6 0 1.391761 0.856062 -0.254234 4 6 0 -0.608221 1.366738 0.508745 5 6 0 -1.341613 0.548309 -0.293340 6 6 0 -1.145195 -0.871747 -0.285720 7 1 0 1.785187 1.481200 0.536278 8 1 0 2.109955 -1.002143 0.526657 9 1 0 1.425475 -1.082167 -1.156307 10 1 0 0.043313 -2.498512 0.430695 11 1 0 0.103823 -1.010429 1.460972 12 1 0 -0.177987 1.038664 1.448934 13 1 0 -0.636823 2.442845 0.403685 14 1 0 -1.977625 0.959430 -1.077599 15 1 0 -1.647337 -1.449566 -1.061372 16 1 0 1.109641 1.395797 -1.149394 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3616047 3.8062060 2.4218765 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8240154516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000062 0.000253 -0.002628 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.110504806145 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0053 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 -0.007210823 0.016128759 0.006030442 2 6 0.007264806 -0.015961962 -0.006099402 3 6 -0.004479870 -0.014058979 -0.006428109 4 6 0.004562672 0.014058413 0.006353940 5 6 0.000102591 0.000045339 -0.000023872 6 6 -0.000232254 -0.000066299 0.000108673 7 1 0.000032839 0.000019294 0.000049420 8 1 -0.000063912 0.000022874 0.000085310 9 1 0.000042824 -0.000053721 -0.000022662 10 1 0.000028542 -0.000085675 -0.000027380 11 1 -0.000010053 0.000050742 -0.000000473 12 1 -0.000018610 -0.000033926 -0.000023390 13 1 0.000014443 -0.000021785 0.000004630 14 1 -0.000002841 0.000013558 0.000015222 15 1 -0.000012999 -0.000032743 -0.000042840 16 1 -0.000017355 -0.000023888 0.000020493 ------------------------------------------------------------------- Cartesian Forces: Max 0.016128759 RMS 0.005023406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016028923 RMS 0.002381238 Search for a local minimum. Step number 26 out of a maximum of 100 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 22 23 24 25 26 DE= -7.04D-06 DEPred=-5.14D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 5.0454D+00 1.0448D-01 Trust test= 1.37D+00 RLast= 3.48D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00227 0.00949 0.01474 0.01584 0.01723 Eigenvalues --- 0.01858 0.02143 0.02833 0.02889 0.03803 Eigenvalues --- 0.04315 0.04897 0.05797 0.06068 0.07436 Eigenvalues --- 0.07681 0.08641 0.08781 0.09288 0.09695 Eigenvalues --- 0.12432 0.13278 0.15254 0.15766 0.17180 Eigenvalues --- 0.18933 0.28972 0.30746 0.32392 0.32553 Eigenvalues --- 0.32783 0.32802 0.32976 0.33097 0.34548 Eigenvalues --- 0.34861 0.53287 0.55694 0.61141 0.68705 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.66189046D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22716 -0.24244 0.01542 -0.02145 0.02130 Iteration 1 RMS(Cart)= 0.00200875 RMS(Int)= 0.00001021 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00001000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001000 Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.01387 0.00000 0.00000 0.00000 4.06291 R2 2.57504 0.00065 -0.00019 -0.00001 -0.00020 2.57484 R3 4.46313 0.00440 0.00113 -0.00129 -0.00018 4.46294 R4 2.04564 -0.00001 0.00001 -0.00003 -0.00002 2.04562 R5 2.05193 -0.00002 0.00008 -0.00007 0.00002 2.05195 R6 2.57329 -0.00097 -0.00020 0.00028 0.00009 2.57338 R7 2.04684 -0.00145 0.00009 0.00013 0.00022 2.04705 R8 2.04803 -0.00001 0.00013 -0.00008 0.00005 2.04808 R9 4.15862 0.01603 0.00000 0.00000 0.00000 4.15862 R10 2.04448 0.00005 -0.00017 0.00017 0.00000 2.04448 R11 2.04599 -0.00003 0.00029 -0.00020 0.00009 2.04608 R12 2.57102 0.00031 0.00007 0.00003 0.00010 2.57112 R13 2.04989 0.00000 0.00009 -0.00006 0.00003 2.04992 R14 2.04393 0.00002 0.00007 -0.00001 0.00007 2.04400 R15 2.70910 0.00116 0.00010 0.00006 0.00015 2.70926 R16 2.06023 0.00000 -0.00023 0.00007 -0.00015 2.06008 R17 2.05942 0.00002 0.00012 0.00002 0.00014 2.05956 A1 1.73535 -0.00004 0.00002 -0.00009 -0.00007 1.73527 A2 1.78171 -0.00004 -0.00021 -0.00091 -0.00113 1.78058 A3 1.46665 -0.00017 0.00037 0.00081 0.00118 1.46783 A4 2.20968 -0.00098 -0.00024 0.00006 -0.00013 2.20955 A5 2.12140 0.00011 0.00021 0.00008 0.00030 2.12169 A6 2.13977 0.00002 0.00011 -0.00024 -0.00013 2.13964 A7 1.52570 0.00023 0.00073 -0.00064 0.00009 1.52579 A8 1.19980 0.00057 -0.00061 0.00052 -0.00011 1.19969 A9 1.97690 -0.00006 -0.00039 0.00023 -0.00016 1.97674 A10 1.91910 0.00086 0.00031 -0.00003 0.00032 1.91941 A11 1.53095 0.00045 -0.00094 0.00065 -0.00031 1.53064 A12 2.12444 0.00201 0.00002 0.00007 0.00007 2.12452 A13 2.12079 -0.00049 0.00008 -0.00024 -0.00015 2.12064 A14 1.99183 -0.00077 -0.00011 0.00022 0.00012 1.99196 A15 1.91775 -0.00216 -0.00046 -0.00003 -0.00045 1.91730 A16 2.12912 0.00061 0.00072 -0.00032 0.00040 2.12953 A17 2.12499 -0.00046 -0.00046 0.00028 -0.00018 2.12481 A18 1.51383 0.00031 -0.00138 -0.00047 -0.00186 1.51197 A19 1.50491 0.00152 0.00153 0.00041 0.00192 1.50683 A20 1.99415 -0.00001 -0.00018 0.00007 -0.00011 1.99404 A21 1.71722 0.00077 -0.00074 0.00010 -0.00064 1.71659 A22 1.44029 -0.00007 0.00066 -0.00026 0.00041 1.44070 A23 1.79388 -0.00062 -0.00005 -0.00016 -0.00021 1.79367 A24 2.14461 -0.00052 0.00023 -0.00014 0.00009 2.14470 A25 2.12584 0.00043 0.00044 -0.00005 0.00038 2.12622 A26 1.97750 0.00001 -0.00062 0.00028 -0.00035 1.97715 A27 2.11634 0.00028 -0.00038 0.00006 -0.00032 2.11602 A28 2.10798 -0.00014 0.00028 -0.00015 0.00013 2.10810 A29 2.04574 -0.00009 0.00008 0.00006 0.00013 2.04587 A30 2.11443 0.00088 0.00007 -0.00008 0.00000 2.11443 A31 2.10804 -0.00046 -0.00012 0.00001 -0.00012 2.10792 A32 2.04686 -0.00041 0.00000 0.00001 0.00000 2.04687 D1 0.92284 -0.00017 -0.00275 -0.00026 -0.00300 0.91984 D2 -1.22081 0.00003 -0.00251 -0.00026 -0.00277 -1.22358 D3 3.10983 -0.00007 -0.00257 -0.00053 -0.00311 3.10672 D4 0.96618 0.00012 -0.00233 -0.00053 -0.00287 0.96330 D5 -1.20864 -0.00017 -0.00290 -0.00012 -0.00302 -1.21166 D6 2.93089 0.00002 -0.00267 -0.00013 -0.00279 2.92810 D7 -1.05885 0.00008 -0.00012 -0.00067 -0.00080 -1.05966 D8 1.89981 0.00013 -0.00044 -0.00108 -0.00153 1.89829 D9 -1.01668 -0.00035 0.00126 -0.00038 0.00086 -1.01582 D10 1.94198 -0.00030 0.00094 -0.00079 0.00014 1.94212 D11 -2.98826 0.00012 0.00004 0.00049 0.00053 -2.98773 D12 -0.02959 0.00017 -0.00027 0.00008 -0.00019 -0.02978 D13 0.49304 -0.00014 0.00034 0.00021 0.00054 0.49359 D14 -2.83147 -0.00009 0.00003 -0.00021 -0.00018 -2.83165 D15 -0.01484 -0.00070 0.00359 0.00050 0.00409 -0.01075 D16 1.71105 -0.00151 0.00187 -0.00026 0.00161 1.71266 D17 -1.72756 -0.00095 0.00217 -0.00011 0.00206 -1.72550 D18 -1.75240 0.00274 0.00262 0.00142 0.00403 -1.74838 D19 -0.02651 0.00193 0.00090 0.00065 0.00154 -0.02497 D20 2.81807 0.00249 0.00120 0.00080 0.00199 2.82006 D21 1.72974 0.00022 0.00265 0.00119 0.00384 1.73358 D22 -2.82756 -0.00059 0.00093 0.00042 0.00136 -2.82620 D23 0.01702 -0.00003 0.00124 0.00057 0.00181 0.01883 D24 -0.89525 0.00097 -0.00355 -0.00030 -0.00386 -0.89911 D25 1.23894 0.00039 -0.00321 -0.00048 -0.00369 1.23525 D26 -3.08437 0.00042 -0.00373 -0.00023 -0.00396 -3.08833 D27 -3.04081 0.00055 -0.00372 0.00023 -0.00349 -3.04429 D28 -0.90662 -0.00003 -0.00338 0.00006 -0.00332 -0.90994 D29 1.05326 0.00000 -0.00389 0.00030 -0.00359 1.04967 D30 1.24238 0.00073 -0.00352 0.00015 -0.00338 1.23900 D31 -2.90662 0.00015 -0.00318 -0.00003 -0.00321 -2.90983 D32 -0.94674 0.00018 -0.00369 0.00022 -0.00348 -0.95022 D33 1.03981 0.00054 0.00074 -0.00058 0.00017 1.03998 D34 -1.92352 0.00021 0.00088 -0.00033 0.00056 -1.92296 D35 -0.46965 0.00019 0.00040 -0.00032 0.00008 -0.46956 D36 2.85021 -0.00014 0.00054 -0.00007 0.00047 2.85068 D37 2.97307 0.00049 0.00032 -0.00072 -0.00040 2.97267 D38 0.00974 0.00016 0.00046 -0.00047 -0.00001 0.00973 D39 -0.00902 -0.00015 0.00056 0.00110 0.00166 -0.00736 D40 -2.97386 -0.00019 0.00088 0.00150 0.00237 -2.97149 D41 2.96042 0.00016 0.00044 0.00084 0.00129 2.96171 D42 -0.00442 0.00012 0.00076 0.00124 0.00200 -0.00243 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.006659 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy=-8.213446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840328 1.627921 0.527720 2 6 0 0.010332 -0.219457 -0.169471 3 6 0 1.363521 -0.194581 -0.018854 4 6 0 1.984493 1.733715 0.840752 5 6 0 1.341164 2.555563 -0.032097 6 6 0 -0.083186 2.506215 -0.187733 7 1 0 1.855078 -0.657196 0.826633 8 1 0 -0.632709 -0.724585 0.541008 9 1 0 -0.456596 -0.022291 -1.127449 10 1 0 -1.892605 1.484974 0.317772 11 1 0 -0.545275 1.264182 1.507360 12 1 0 1.509735 1.330158 1.728710 13 1 0 3.062881 1.651699 0.857761 14 1 0 1.900980 3.153302 -0.751631 15 1 0 -0.515258 3.071034 -1.013632 16 1 0 2.024314 0.039457 -0.844020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150001 0.000000 3 C 2.911564 1.361773 0.000000 4 C 2.844081 2.955122 2.200649 0.000000 5 C 2.435739 3.080701 2.750266 1.360577 0.000000 6 C 1.362548 2.727337 3.068514 2.435125 1.433677 7 H 3.546311 2.141711 1.081892 2.394453 3.365017 8 H 2.361687 1.083253 2.139926 3.603170 3.870916 9 H 2.368551 1.083798 2.138105 3.593924 3.328223 10 H 1.082496 2.600703 3.679208 3.920111 3.424300 11 H 1.085844 2.306870 2.846194 2.657922 2.756128 12 H 2.655907 2.872736 2.323831 1.084768 2.151854 13 H 3.917210 3.724847 2.658012 1.081636 2.138486 14 H 3.387964 3.910111 3.469026 2.134921 1.090145 15 H 2.136355 3.437468 3.896618 3.387612 2.162273 16 H 3.551205 2.139667 1.082737 2.389676 2.730696 6 7 8 9 10 6 C 0.000000 7 H 3.846163 0.000000 8 H 3.357247 2.505036 0.000000 9 H 2.723205 3.092795 1.818786 0.000000 10 H 2.138333 4.346603 2.553296 2.534291 0.000000 11 H 2.151630 3.149091 2.212843 2.933445 1.810847 12 H 2.755587 2.209656 3.197291 3.721992 3.686547 13 H 3.423593 2.605907 4.405047 4.373788 4.987607 14 H 2.161855 4.124672 4.809211 3.972883 4.279980 15 H 1.089870 4.785892 4.103343 3.095974 2.487028 16 H 3.310160 1.817979 3.092222 2.497811 4.333766 11 12 13 14 15 11 H 0.000000 12 H 2.067949 0.000000 13 H 3.686588 1.809476 0.000000 14 H 3.828312 3.103066 2.488969 0.000000 15 H 3.101776 3.827752 4.280152 2.431793 0.000000 16 H 3.692117 2.923977 2.563982 3.117656 3.958364 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 -0.207066 -1.450025 0.518035 2 6 0 1.557211 -0.493040 -0.252685 3 6 0 1.389690 0.858386 -0.255796 4 6 0 -0.610306 1.365313 0.509643 5 6 0 -1.342567 0.546375 -0.293044 6 6 0 -1.143264 -0.873367 -0.286662 7 1 0 1.780955 1.486616 0.533335 8 1 0 2.110656 -0.996627 0.530600 9 1 0 1.429784 -1.081585 -1.153792 10 1 0 0.048103 -2.498278 0.429423 11 1 0 0.103270 -1.011459 1.461650 12 1 0 -0.179017 1.037095 1.449317 13 1 0 -0.640330 2.441532 0.405789 14 1 0 -1.979332 0.956995 -1.076841 15 1 0 -1.642718 -1.451354 -1.064024 16 1 0 1.106447 1.395209 -1.152409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3612957 3.8066810 2.4224361 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8261511038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000104 -0.000858 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.110503721516 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0053 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 -0.007275716 0.016052618 0.006068651 2 6 0.007298955 -0.015983292 -0.006045876 3 6 -0.004525531 -0.014034135 -0.006409863 4 6 0.004567297 0.014061209 0.006323648 5 6 0.000067554 -0.000025538 0.000029402 6 6 -0.000150240 0.000014309 0.000009136 7 1 0.000007042 -0.000007953 0.000041865 8 1 -0.000011495 0.000018944 0.000029574 9 1 0.000041016 -0.000041975 0.000001670 10 1 0.000013894 -0.000052338 -0.000026651 11 1 0.000008669 0.000015088 -0.000016798 12 1 -0.000025785 -0.000016742 -0.000027134 13 1 -0.000007564 0.000017162 -0.000018288 14 1 0.000010481 0.000030191 0.000000707 15 1 0.000010650 -0.000020079 -0.000004629 16 1 -0.000029227 -0.000027468 0.000044587 ------------------------------------------------------------------- Cartesian Forces: Max 0.016052618 RMS 0.005020544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016037393 RMS 0.002381037 Search for a local minimum. Step number 27 out of a maximum of 100 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 22 23 24 25 26 27 DE= -1.08D-06 DEPred=-8.21D-07 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 5.0454D+00 4.8623D-02 Trust test= 1.32D+00 RLast= 1.62D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00229 0.00881 0.01466 0.01486 0.01717 Eigenvalues --- 0.01858 0.02168 0.02690 0.02876 0.03612 Eigenvalues --- 0.04344 0.04915 0.05768 0.06063 0.07142 Eigenvalues --- 0.07781 0.08578 0.08766 0.09337 0.09630 Eigenvalues --- 0.12249 0.13132 0.15255 0.15768 0.17184 Eigenvalues --- 0.18887 0.29016 0.30754 0.32477 0.32558 Eigenvalues --- 0.32787 0.32855 0.32998 0.33301 0.34643 Eigenvalues --- 0.34982 0.52945 0.55901 0.60505 0.68584 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.64270560D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59948 -0.66521 0.04103 0.01793 0.00677 Iteration 1 RMS(Cart)= 0.00093920 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.01386 0.00000 0.00000 0.00000 4.06291 R2 2.57484 0.00076 -0.00016 0.00004 -0.00012 2.57472 R3 4.46294 0.00441 -0.00027 -0.00030 -0.00058 4.46236 R4 2.04562 0.00000 0.00000 0.00000 0.00000 2.04562 R5 2.05195 -0.00002 -0.00003 0.00001 -0.00001 2.05193 R6 2.57338 -0.00104 0.00011 -0.00019 -0.00008 2.57330 R7 2.04705 -0.00152 0.00013 -0.00010 0.00004 2.04709 R8 2.04808 -0.00003 -0.00002 -0.00002 -0.00004 2.04804 R9 4.15862 0.01604 0.00000 0.00000 0.00000 4.15862 R10 2.04448 0.00004 0.00008 0.00008 0.00015 2.04463 R11 2.04608 -0.00006 -0.00004 -0.00013 -0.00017 2.04591 R12 2.57112 0.00025 0.00004 -0.00001 0.00003 2.57115 R13 2.04992 0.00000 0.00000 0.00002 0.00003 2.04994 R14 2.04400 -0.00001 0.00003 -0.00004 -0.00001 2.04399 R15 2.70926 0.00110 0.00008 0.00009 0.00018 2.70943 R16 2.06008 0.00002 -0.00004 0.00002 -0.00002 2.06005 R17 2.05956 -0.00001 0.00005 -0.00008 -0.00003 2.05953 A1 1.73527 -0.00003 0.00020 0.00008 0.00027 1.73555 A2 1.78058 -0.00003 -0.00044 -0.00059 -0.00104 1.77955 A3 1.46783 -0.00020 0.00022 0.00016 0.00038 1.46821 A4 2.20955 -0.00098 0.00018 0.00011 0.00029 2.20984 A5 2.12169 0.00010 0.00001 0.00010 0.00011 2.12180 A6 2.13964 0.00003 -0.00002 -0.00012 -0.00014 2.13950 A7 1.52579 0.00025 0.00028 -0.00076 -0.00048 1.52531 A8 1.19969 0.00055 -0.00053 0.00042 -0.00011 1.19958 A9 1.97674 -0.00005 0.00001 0.00013 0.00015 1.97688 A10 1.91941 0.00085 0.00014 -0.00017 -0.00003 1.91939 A11 1.53064 0.00045 0.00002 0.00036 0.00039 1.53103 A12 2.12452 0.00201 -0.00009 0.00012 0.00003 2.12455 A13 2.12064 -0.00049 -0.00008 -0.00012 -0.00020 2.12044 A14 1.99196 -0.00078 0.00019 -0.00002 0.00017 1.99213 A15 1.91730 -0.00214 -0.00022 0.00004 -0.00019 1.91711 A16 2.12953 0.00059 0.00003 -0.00006 -0.00002 2.12950 A17 2.12481 -0.00046 0.00005 0.00006 0.00011 2.12492 A18 1.51197 0.00035 -0.00090 -0.00020 -0.00110 1.51088 A19 1.50683 0.00149 0.00094 0.00012 0.00106 1.50789 A20 1.99404 -0.00001 -0.00003 0.00001 -0.00002 1.99402 A21 1.71659 0.00080 -0.00018 0.00030 0.00012 1.71670 A22 1.44070 -0.00008 0.00000 -0.00036 -0.00036 1.44033 A23 1.79367 -0.00061 -0.00009 0.00014 0.00005 1.79372 A24 2.14470 -0.00052 -0.00002 -0.00011 -0.00013 2.14457 A25 2.12622 0.00041 0.00012 -0.00011 0.00001 2.12623 A26 1.97715 0.00003 -0.00002 0.00019 0.00017 1.97732 A27 2.11602 0.00029 -0.00010 -0.00011 -0.00021 2.11581 A28 2.10810 -0.00014 0.00002 0.00012 0.00014 2.10824 A29 2.04587 -0.00009 0.00006 0.00006 0.00011 2.04598 A30 2.11443 0.00085 -0.00003 -0.00025 -0.00028 2.11415 A31 2.10792 -0.00043 -0.00004 0.00023 0.00019 2.10811 A32 2.04687 -0.00041 0.00001 0.00002 0.00003 2.04690 D1 0.91984 -0.00017 -0.00165 0.00057 -0.00108 0.91876 D2 -1.22358 0.00002 -0.00160 0.00058 -0.00101 -1.22460 D3 3.10672 -0.00007 -0.00172 0.00050 -0.00122 3.10551 D4 0.96330 0.00011 -0.00167 0.00051 -0.00116 0.96215 D5 -1.21166 -0.00017 -0.00165 0.00068 -0.00098 -1.21264 D6 2.92810 0.00002 -0.00160 0.00069 -0.00091 2.92719 D7 -1.05966 0.00010 -0.00019 -0.00041 -0.00060 -1.06026 D8 1.89829 0.00015 -0.00055 -0.00041 -0.00097 1.89732 D9 -1.01582 -0.00035 0.00084 -0.00075 0.00009 -1.01573 D10 1.94212 -0.00029 0.00048 -0.00076 -0.00028 1.94185 D11 -2.98773 0.00010 0.00021 0.00024 0.00045 -2.98728 D12 -0.02978 0.00016 -0.00015 0.00023 0.00008 -0.02970 D13 0.49359 -0.00016 0.00020 -0.00019 0.00000 0.49359 D14 -2.83165 -0.00010 -0.00016 -0.00020 -0.00036 -2.83201 D15 -0.01075 -0.00073 0.00210 -0.00041 0.00169 -0.00906 D16 1.71266 -0.00149 0.00082 -0.00066 0.00016 1.71282 D17 -1.72550 -0.00095 0.00105 -0.00062 0.00043 -1.72506 D18 -1.74838 0.00269 0.00227 -0.00017 0.00210 -1.74628 D19 -0.02497 0.00193 0.00099 -0.00042 0.00057 -0.02440 D20 2.82006 0.00247 0.00122 -0.00037 0.00084 2.82090 D21 1.73358 0.00018 0.00219 -0.00012 0.00207 1.73565 D22 -2.82620 -0.00058 0.00091 -0.00038 0.00054 -2.82566 D23 0.01883 -0.00004 0.00114 -0.00033 0.00081 0.01964 D24 -0.89911 0.00098 -0.00183 0.00030 -0.00153 -0.90064 D25 1.23525 0.00039 -0.00184 0.00014 -0.00170 1.23355 D26 -3.08833 0.00044 -0.00186 0.00026 -0.00160 -3.08993 D27 -3.04429 0.00055 -0.00148 0.00044 -0.00105 -3.04534 D28 -0.90994 -0.00003 -0.00149 0.00027 -0.00121 -0.91115 D29 1.04967 0.00001 -0.00151 0.00039 -0.00112 1.04855 D30 1.23900 0.00073 -0.00145 0.00042 -0.00103 1.23797 D31 -2.90983 0.00015 -0.00146 0.00026 -0.00120 -2.91103 D32 -0.95022 0.00019 -0.00148 0.00038 -0.00110 -0.95132 D33 1.03998 0.00054 0.00000 -0.00034 -0.00035 1.03963 D34 -1.92296 0.00019 0.00018 -0.00079 -0.00061 -1.92358 D35 -0.46956 0.00018 0.00012 -0.00009 0.00003 -0.46954 D36 2.85068 -0.00016 0.00030 -0.00054 -0.00024 2.85044 D37 2.97267 0.00051 -0.00020 0.00000 -0.00020 2.97248 D38 0.00973 0.00017 -0.00001 -0.00045 -0.00046 0.00927 D39 -0.00736 -0.00018 0.00073 0.00043 0.00117 -0.00620 D40 -2.97149 -0.00022 0.00109 0.00041 0.00150 -2.96999 D41 2.96171 0.00015 0.00055 0.00087 0.00143 2.96313 D42 -0.00243 0.00011 0.00091 0.00086 0.00176 -0.00066 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003113 0.001800 NO RMS Displacement 0.000939 0.001200 YES Predicted change in Energy=-2.689694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840086 1.628165 0.527568 2 6 0 0.010163 -0.219628 -0.169024 3 6 0 1.363448 -0.194409 -0.019722 4 6 0 1.984196 1.733448 0.841030 5 6 0 1.341347 2.555877 -0.031651 6 6 0 -0.083008 2.506300 -0.188028 7 1 0 1.855915 -0.656458 0.825649 8 1 0 -0.632181 -0.723998 0.542656 9 1 0 -0.457492 -0.023595 -1.126854 10 1 0 -1.892162 1.484407 0.317155 11 1 0 -0.545126 1.265094 1.507475 12 1 0 1.508777 1.329259 1.728364 13 1 0 3.062565 1.651367 0.858551 14 1 0 1.901450 3.154412 -0.750283 15 1 0 -0.514701 3.070410 -1.014592 16 1 0 2.023435 0.039457 -0.845464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150001 0.000000 3 C 2.911506 1.361730 0.000000 4 C 2.843574 2.954915 2.200649 0.000000 5 C 2.435576 3.081291 2.750401 1.360594 0.000000 6 C 1.362485 2.727586 3.068288 2.435075 1.433771 7 H 3.546376 2.141727 1.081973 2.393396 3.364349 8 H 2.361382 1.083273 2.139922 3.601874 3.870688 9 H 2.368924 1.083776 2.137930 3.594664 3.330011 10 H 1.082498 2.599797 3.678438 3.919517 3.424222 11 H 1.085837 2.307249 2.846953 2.657250 2.755688 12 H 2.654885 2.871406 2.323465 1.084783 2.151808 13 H 3.916730 3.724740 2.658054 1.081630 2.138502 14 H 3.387972 3.911391 3.469549 2.135009 1.090133 15 H 2.136400 3.437269 3.895671 3.387519 2.162367 16 H 3.550910 2.139616 1.082647 2.390692 2.731283 6 7 8 9 10 6 C 0.000000 7 H 3.845777 0.000000 8 H 3.357129 2.505049 0.000000 9 H 2.724335 3.092675 1.818885 0.000000 10 H 2.138344 4.346257 2.552539 2.533281 0.000000 11 H 2.151483 3.149960 2.212452 2.933955 1.810929 12 H 2.755315 2.208726 3.194600 3.721384 3.685371 13 H 3.423575 2.604446 4.403782 4.374716 4.987013 14 H 2.162002 4.124120 4.809682 3.975694 4.280167 15 H 1.089857 4.784961 4.103213 3.096569 2.487239 16 H 3.309779 1.817960 3.092253 2.497630 4.332604 11 12 13 14 15 11 H 0.000000 12 H 2.066743 0.000000 13 H 3.685885 1.809581 0.000000 14 H 3.827889 3.103074 2.489113 0.000000 15 H 3.101760 3.827516 4.280091 2.432015 0.000000 16 H 3.692698 2.924560 2.565485 3.118796 3.956945 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 -0.206046 -1.449994 0.517906 2 6 0 1.557903 -0.491748 -0.251997 3 6 0 1.388844 0.859440 -0.256504 4 6 0 -0.611264 1.364548 0.509843 5 6 0 -1.343324 0.545350 -0.292790 6 6 0 -1.142499 -0.874275 -0.287060 7 1 0 1.778793 1.488880 0.532424 8 1 0 2.110856 -0.994062 0.532480 9 1 0 1.432313 -1.081026 -1.152856 10 1 0 0.050872 -2.497787 0.428890 11 1 0 0.103123 -1.011244 1.461810 12 1 0 -0.179081 1.036102 1.449042 13 1 0 -0.642189 2.440781 0.406454 14 1 0 -1.981205 0.955664 -1.075823 15 1 0 -1.640659 -1.452367 -1.065155 16 1 0 1.105493 1.395128 -1.153652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3620189 3.8062179 2.4225589 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8276088301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000030 -0.000426 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.110503366649 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0053 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 -0.007343671 0.016005941 0.006043929 2 6 0.007282361 -0.015991327 -0.006041411 3 6 -0.004492218 -0.014064221 -0.006317605 4 6 0.004567923 0.014093628 0.006300884 5 6 0.000027167 -0.000028477 0.000036466 6 6 -0.000046858 0.000026323 -0.000017895 7 1 -0.000004535 -0.000014726 0.000009013 8 1 -0.000003961 0.000003905 0.000009072 9 1 0.000014706 -0.000017872 0.000004844 10 1 0.000004605 -0.000025892 -0.000008717 11 1 0.000002688 0.000004341 -0.000008847 12 1 -0.000007995 -0.000009053 -0.000017242 13 1 -0.000009644 0.000021749 -0.000011855 14 1 0.000007368 0.000010410 -0.000007609 15 1 0.000008754 -0.000007545 0.000008900 16 1 -0.000006691 -0.000007183 0.000018072 ------------------------------------------------------------------- Cartesian Forces: Max 0.016005941 RMS 0.005018724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016053945 RMS 0.002381471 Search for a local minimum. Step number 28 out of a maximum of 100 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 22 23 24 25 26 27 28 DE= -3.55D-07 DEPred=-2.69D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.23D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00252 0.00951 0.01257 0.01500 0.01718 Eigenvalues --- 0.01853 0.02145 0.02678 0.02871 0.03409 Eigenvalues --- 0.04268 0.04955 0.05699 0.06110 0.06436 Eigenvalues --- 0.07527 0.08593 0.08748 0.09133 0.09580 Eigenvalues --- 0.11799 0.12633 0.15222 0.15771 0.17192 Eigenvalues --- 0.18780 0.29126 0.30754 0.31944 0.32552 Eigenvalues --- 0.32585 0.32789 0.32925 0.33013 0.34610 Eigenvalues --- 0.34958 0.52717 0.56507 0.60588 0.68758 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.63452845D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26957 -0.17023 -0.18722 0.10449 -0.01660 Iteration 1 RMS(Cart)= 0.00025535 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.01386 0.00000 0.00000 0.00000 4.06291 R2 2.57472 0.00082 -0.00004 0.00003 -0.00001 2.57471 R3 4.46236 0.00441 -0.00045 0.00008 -0.00037 4.46199 R4 2.04562 0.00000 0.00000 0.00000 0.00000 2.04563 R5 2.05193 -0.00001 -0.00003 -0.00001 -0.00004 2.05190 R6 2.57330 -0.00099 0.00006 0.00004 0.00010 2.57340 R7 2.04709 -0.00152 0.00006 -0.00005 0.00002 2.04711 R8 2.04804 -0.00001 -0.00004 -0.00002 -0.00006 2.04797 R9 4.15862 0.01605 0.00000 0.00000 0.00000 4.15862 R10 2.04463 0.00001 0.00010 -0.00003 0.00008 2.04471 R11 2.04591 -0.00002 -0.00011 0.00000 -0.00011 2.04579 R12 2.57115 0.00023 -0.00001 -0.00002 -0.00002 2.57113 R13 2.04994 -0.00001 -0.00002 -0.00001 -0.00003 2.04992 R14 2.04399 -0.00001 -0.00001 -0.00003 -0.00004 2.04395 R15 2.70943 0.00107 0.00006 0.00000 0.00006 2.70949 R16 2.06005 0.00001 0.00005 0.00001 0.00006 2.06011 R17 2.05953 -0.00001 -0.00001 -0.00003 -0.00005 2.05948 A1 1.73555 -0.00005 0.00014 -0.00002 0.00012 1.73567 A2 1.77955 0.00000 -0.00023 -0.00028 -0.00051 1.77904 A3 1.46821 -0.00020 -0.00009 0.00025 0.00016 1.46837 A4 2.20984 -0.00101 0.00019 -0.00004 0.00015 2.20999 A5 2.12180 0.00011 -0.00005 0.00010 0.00006 2.12186 A6 2.13950 0.00002 -0.00003 -0.00006 -0.00009 2.13941 A7 1.52531 0.00027 -0.00012 -0.00025 -0.00037 1.52494 A8 1.19958 0.00055 -0.00019 0.00026 0.00007 1.19965 A9 1.97688 -0.00006 0.00013 -0.00003 0.00010 1.97698 A10 1.91939 0.00085 -0.00006 0.00000 -0.00005 1.91933 A11 1.53103 0.00043 0.00024 0.00018 0.00042 1.53145 A12 2.12455 0.00202 -0.00003 -0.00001 -0.00005 2.12450 A13 2.12044 -0.00048 -0.00008 -0.00002 -0.00010 2.12034 A14 1.99213 -0.00079 0.00014 -0.00004 0.00011 1.99223 A15 1.91711 -0.00214 0.00000 0.00009 0.00009 1.91721 A16 2.12950 0.00060 -0.00019 -0.00002 -0.00021 2.12930 A17 2.12492 -0.00046 0.00016 -0.00003 0.00013 2.12505 A18 1.51088 0.00037 -0.00017 0.00016 -0.00002 1.51086 A19 1.50789 0.00146 0.00014 -0.00006 0.00008 1.50797 A20 1.99402 -0.00001 0.00004 -0.00001 0.00003 1.99405 A21 1.71670 0.00078 0.00013 0.00001 0.00014 1.71684 A22 1.44033 -0.00006 -0.00024 -0.00014 -0.00038 1.43995 A23 1.79372 -0.00060 0.00004 0.00013 0.00016 1.79388 A24 2.14457 -0.00052 -0.00009 0.00006 -0.00003 2.14454 A25 2.12623 0.00042 -0.00007 -0.00009 -0.00016 2.12607 A26 1.97732 0.00002 0.00018 0.00003 0.00021 1.97753 A27 2.11581 0.00031 0.00002 0.00012 0.00014 2.11595 A28 2.10824 -0.00015 -0.00002 -0.00006 -0.00008 2.10816 A29 2.04598 -0.00011 0.00001 -0.00008 -0.00007 2.04592 A30 2.11415 0.00087 -0.00010 0.00005 -0.00004 2.11411 A31 2.10811 -0.00044 0.00007 -0.00002 0.00005 2.10816 A32 2.04690 -0.00042 0.00001 -0.00005 -0.00003 2.04687 D1 0.91876 -0.00018 -0.00010 0.00000 -0.00009 0.91867 D2 -1.22460 0.00001 -0.00010 -0.00004 -0.00014 -1.22474 D3 3.10551 -0.00008 -0.00017 0.00001 -0.00017 3.10534 D4 0.96215 0.00011 -0.00018 -0.00004 -0.00022 0.96193 D5 -1.21264 -0.00018 -0.00005 0.00003 -0.00002 -1.21266 D6 2.92719 0.00001 -0.00006 -0.00001 -0.00007 2.92711 D7 -1.06026 0.00010 -0.00010 0.00003 -0.00007 -1.06033 D8 1.89732 0.00016 -0.00017 -0.00009 -0.00026 1.89706 D9 -1.01573 -0.00035 0.00005 0.00002 0.00007 -1.01566 D10 1.94185 -0.00029 -0.00002 -0.00010 -0.00012 1.94172 D11 -2.98728 0.00009 0.00010 0.00035 0.00044 -2.98684 D12 -0.02970 0.00015 0.00002 0.00023 0.00025 -0.02945 D13 0.49359 -0.00017 -0.00013 0.00031 0.00019 0.49378 D14 -2.83201 -0.00011 -0.00020 0.00019 0.00000 -2.83202 D15 -0.00906 -0.00075 0.00015 -0.00012 0.00003 -0.00903 D16 1.71282 -0.00148 -0.00015 0.00013 -0.00002 1.71280 D17 -1.72506 -0.00094 -0.00010 -0.00010 -0.00019 -1.72526 D18 -1.74628 0.00266 0.00053 -0.00018 0.00035 -1.74593 D19 -0.02440 0.00194 0.00023 0.00007 0.00030 -0.02410 D20 2.82090 0.00247 0.00028 -0.00015 0.00013 2.82103 D21 1.73565 0.00014 0.00038 0.00009 0.00047 1.73612 D22 -2.82566 -0.00058 0.00008 0.00034 0.00042 -2.82524 D23 0.01964 -0.00004 0.00013 0.00012 0.00025 0.01989 D24 -0.90064 0.00099 -0.00005 0.00025 0.00020 -0.90044 D25 1.23355 0.00041 -0.00017 0.00029 0.00012 1.23367 D26 -3.08993 0.00045 -0.00003 0.00029 0.00026 -3.08967 D27 -3.04534 0.00055 0.00022 0.00019 0.00041 -3.04493 D28 -0.91115 -0.00003 0.00010 0.00024 0.00034 -0.91081 D29 1.04855 0.00001 0.00024 0.00024 0.00047 1.04903 D30 1.23797 0.00073 0.00018 0.00021 0.00039 1.23835 D31 -2.91103 0.00015 0.00006 0.00025 0.00031 -2.91072 D32 -0.95132 0.00019 0.00020 0.00025 0.00045 -0.95088 D33 1.03963 0.00054 -0.00021 -0.00017 -0.00038 1.03925 D34 -1.92358 0.00020 -0.00027 -0.00009 -0.00036 -1.92394 D35 -0.46954 0.00018 0.00000 -0.00002 -0.00002 -0.46955 D36 2.85044 -0.00017 -0.00005 0.00006 0.00001 2.85045 D37 2.97248 0.00052 -0.00011 -0.00004 -0.00014 2.97233 D38 0.00927 0.00017 -0.00016 0.00005 -0.00012 0.00915 D39 -0.00620 -0.00019 0.00026 0.00006 0.00032 -0.00588 D40 -2.96999 -0.00024 0.00032 0.00017 0.00050 -2.96950 D41 2.96313 0.00014 0.00031 -0.00002 0.00029 2.96343 D42 -0.00066 0.00009 0.00037 0.00010 0.00047 -0.00019 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000880 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-5.475188D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.15 -DE/DX = 0.0139 ! ! R2 R(1,6) 1.3625 -DE/DX = 0.0008 ! ! R3 R(1,8) 2.3614 -DE/DX = 0.0044 ! ! R4 R(1,10) 1.0825 -DE/DX = 0.0 ! ! R5 R(1,11) 1.0858 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3617 -DE/DX = -0.001 ! ! R7 R(2,8) 1.0833 -DE/DX = -0.0015 ! ! R8 R(2,9) 1.0838 -DE/DX = 0.0 ! ! R9 R(3,4) 2.2006 -DE/DX = 0.0161 ! ! R10 R(3,7) 1.082 -DE/DX = 0.0 ! ! R11 R(3,16) 1.0826 -DE/DX = 0.0 ! ! R12 R(4,5) 1.3606 -DE/DX = 0.0002 ! ! R13 R(4,12) 1.0848 -DE/DX = 0.0 ! ! R14 R(4,13) 1.0816 -DE/DX = 0.0 ! ! R15 R(5,6) 1.4338 -DE/DX = 0.0011 ! ! R16 R(5,14) 1.0901 -DE/DX = 0.0 ! ! R17 R(6,15) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.4395 -DE/DX = -0.0001 ! ! A2 A(2,1,10) 101.9605 -DE/DX = 0.0 ! ! A3 A(2,1,11) 84.1222 -DE/DX = -0.0002 ! ! A4 A(6,1,8) 126.6144 -DE/DX = -0.001 ! ! A5 A(6,1,10) 121.5705 -DE/DX = 0.0001 ! ! A6 A(6,1,11) 122.5843 -DE/DX = 0.0 ! ! A7 A(8,1,10) 87.3938 -DE/DX = 0.0003 ! ! A8 A(8,1,11) 68.731 -DE/DX = 0.0006 ! ! A9 A(10,1,11) 113.2671 -DE/DX = -0.0001 ! ! A10 A(1,2,3) 109.9727 -DE/DX = 0.0008 ! ! A11 A(1,2,9) 87.7216 -DE/DX = 0.0004 ! ! A12 A(3,2,8) 121.7275 -DE/DX = 0.002 ! ! A13 A(3,2,9) 121.492 -DE/DX = -0.0005 ! ! A14 A(8,2,9) 114.1404 -DE/DX = -0.0008 ! ! A15 A(2,3,4) 109.8424 -DE/DX = -0.0021 ! ! A16 A(2,3,7) 122.0116 -DE/DX = 0.0006 ! ! A17 A(2,3,16) 121.7491 -DE/DX = -0.0005 ! ! A18 A(4,3,7) 86.5668 -DE/DX = 0.0004 ! ! A19 A(4,3,16) 86.3955 -DE/DX = 0.0015 ! ! A20 A(7,3,16) 114.249 -DE/DX = 0.0 ! ! A21 A(3,4,5) 98.3597 -DE/DX = 0.0008 ! ! A22 A(3,4,12) 82.5251 -DE/DX = -0.0001 ! ! A23 A(3,4,13) 102.7725 -DE/DX = -0.0006 ! ! A24 A(5,4,12) 122.8749 -DE/DX = -0.0005 ! ! A25 A(5,4,13) 121.8241 -DE/DX = 0.0004 ! ! A26 A(12,4,13) 113.2918 -DE/DX = 0.0 ! ! A27 A(4,5,6) 121.2268 -DE/DX = 0.0003 ! ! A28 A(4,5,14) 120.7933 -DE/DX = -0.0001 ! ! A29 A(6,5,14) 117.2262 -DE/DX = -0.0001 ! ! A30 A(1,6,5) 121.1321 -DE/DX = 0.0009 ! ! A31 A(1,6,15) 120.7859 -DE/DX = -0.0004 ! ! A32 A(5,6,15) 117.2787 -DE/DX = -0.0004 ! ! D1 D(6,1,2,3) 52.6413 -DE/DX = -0.0002 ! ! D2 D(6,1,2,9) -70.1642 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 177.9323 -DE/DX = -0.0001 ! ! D4 D(10,1,2,9) 55.1269 -DE/DX = 0.0001 ! ! D5 D(11,1,2,3) -69.4792 -DE/DX = -0.0002 ! ! D6 D(11,1,2,9) 167.7154 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -60.7484 -DE/DX = 0.0001 ! ! D8 D(2,1,6,15) 108.7084 -DE/DX = 0.0002 ! ! D9 D(8,1,6,5) -58.1973 -DE/DX = -0.0004 ! ! D10 D(8,1,6,15) 111.2595 -DE/DX = -0.0003 ! ! D11 D(10,1,6,5) -171.1587 -DE/DX = 0.0001 ! ! D12 D(10,1,6,15) -1.7019 -DE/DX = 0.0002 ! ! D13 D(11,1,6,5) 28.2807 -DE/DX = -0.0002 ! ! D14 D(11,1,6,15) -162.2624 -DE/DX = -0.0001 ! ! D15 D(1,2,3,4) -0.519 -DE/DX = -0.0008 ! ! D16 D(1,2,3,7) 98.1374 -DE/DX = -0.0015 ! ! D17 D(1,2,3,16) -98.8389 -DE/DX = -0.0009 ! ! D18 D(8,2,3,4) -100.0544 -DE/DX = 0.0027 ! ! D19 D(8,2,3,7) -1.398 -DE/DX = 0.0019 ! ! D20 D(8,2,3,16) 161.6257 -DE/DX = 0.0025 ! ! D21 D(9,2,3,4) 99.4453 -DE/DX = 0.0001 ! ! D22 D(9,2,3,7) -161.8983 -DE/DX = -0.0006 ! ! D23 D(9,2,3,16) 1.1254 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -51.6029 -DE/DX = 0.001 ! ! D25 D(2,3,4,12) 70.6771 -DE/DX = 0.0004 ! ! D26 D(2,3,4,13) -177.0401 -DE/DX = 0.0005 ! ! D27 D(7,3,4,5) -174.4851 -DE/DX = 0.0006 ! ! D28 D(7,3,4,12) -52.2051 -DE/DX = 0.0 ! ! D29 D(7,3,4,13) 60.0777 -DE/DX = 0.0 ! ! D30 D(16,3,4,5) 70.9304 -DE/DX = 0.0007 ! ! D31 D(16,3,4,12) -166.7896 -DE/DX = 0.0001 ! ! D32 D(16,3,4,13) -54.5068 -DE/DX = 0.0002 ! ! D33 D(3,4,5,6) 59.5667 -DE/DX = 0.0005 ! ! D34 D(3,4,5,14) -110.2127 -DE/DX = 0.0002 ! ! D35 D(12,4,5,6) -26.9024 -DE/DX = 0.0002 ! ! D36 D(12,4,5,14) 163.3182 -DE/DX = -0.0002 ! ! D37 D(13,4,5,6) 170.3103 -DE/DX = 0.0005 ! ! D38 D(13,4,5,14) 0.5309 -DE/DX = 0.0002 ! ! D39 D(4,5,6,1) -0.355 -DE/DX = -0.0002 ! ! D40 D(4,5,6,15) -170.168 -DE/DX = -0.0002 ! ! D41 D(14,5,6,1) 169.775 -DE/DX = 0.0001 ! ! D42 D(14,5,6,15) -0.038 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840086 1.628165 0.527568 2 6 0 0.010163 -0.219628 -0.169024 3 6 0 1.363448 -0.194409 -0.019722 4 6 0 1.984196 1.733448 0.841030 5 6 0 1.341347 2.555877 -0.031651 6 6 0 -0.083008 2.506300 -0.188028 7 1 0 1.855915 -0.656458 0.825649 8 1 0 -0.632181 -0.723998 0.542656 9 1 0 -0.457492 -0.023595 -1.126854 10 1 0 -1.892162 1.484407 0.317155 11 1 0 -0.545126 1.265094 1.507475 12 1 0 1.508777 1.329259 1.728364 13 1 0 3.062565 1.651367 0.858551 14 1 0 1.901450 3.154412 -0.750283 15 1 0 -0.514701 3.070410 -1.014592 16 1 0 2.023435 0.039457 -0.845464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150001 0.000000 3 C 2.911506 1.361730 0.000000 4 C 2.843574 2.954915 2.200649 0.000000 5 C 2.435576 3.081291 2.750401 1.360594 0.000000 6 C 1.362485 2.727586 3.068288 2.435075 1.433771 7 H 3.546376 2.141727 1.081973 2.393396 3.364349 8 H 2.361382 1.083273 2.139922 3.601874 3.870688 9 H 2.368924 1.083776 2.137930 3.594664 3.330011 10 H 1.082498 2.599797 3.678438 3.919517 3.424222 11 H 1.085837 2.307249 2.846953 2.657250 2.755688 12 H 2.654885 2.871406 2.323465 1.084783 2.151808 13 H 3.916730 3.724740 2.658054 1.081630 2.138502 14 H 3.387972 3.911391 3.469549 2.135009 1.090133 15 H 2.136400 3.437269 3.895671 3.387519 2.162367 16 H 3.550910 2.139616 1.082647 2.390692 2.731283 6 7 8 9 10 6 C 0.000000 7 H 3.845777 0.000000 8 H 3.357129 2.505049 0.000000 9 H 2.724335 3.092675 1.818885 0.000000 10 H 2.138344 4.346257 2.552539 2.533281 0.000000 11 H 2.151483 3.149960 2.212452 2.933955 1.810929 12 H 2.755315 2.208726 3.194600 3.721384 3.685371 13 H 3.423575 2.604446 4.403782 4.374716 4.987013 14 H 2.162002 4.124120 4.809682 3.975694 4.280167 15 H 1.089857 4.784961 4.103213 3.096569 2.487239 16 H 3.309779 1.817960 3.092253 2.497630 4.332604 11 12 13 14 15 11 H 0.000000 12 H 2.066743 0.000000 13 H 3.685885 1.809581 0.000000 14 H 3.827889 3.103074 2.489113 0.000000 15 H 3.101760 3.827516 4.280091 2.432015 0.000000 16 H 3.692698 2.924560 2.565485 3.118796 3.956945 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 -0.206046 -1.449994 0.517906 2 6 0 1.557903 -0.491748 -0.251997 3 6 0 1.388844 0.859440 -0.256504 4 6 0 -0.611264 1.364548 0.509843 5 6 0 -1.343324 0.545350 -0.292790 6 6 0 -1.142499 -0.874275 -0.287060 7 1 0 1.778793 1.488880 0.532424 8 1 0 2.110856 -0.994062 0.532480 9 1 0 1.432313 -1.081026 -1.152856 10 1 0 0.050872 -2.497787 0.428890 11 1 0 0.103123 -1.011244 1.461810 12 1 0 -0.179081 1.036102 1.449042 13 1 0 -0.642189 2.440781 0.406454 14 1 0 -1.981205 0.955664 -1.075823 15 1 0 -1.640659 -1.452367 -1.065155 16 1 0 1.105493 1.395128 -1.153652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3620189 3.8062179 2.4225589 ********************************************************************** 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) Virtual (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 -- -1.05930 -0.95648 -0.93187 -0.80529 -0.75239 Alpha occ. eigenvalues -- -0.65918 -0.62052 -0.58887 -0.53508 -0.51455 Alpha occ. eigenvalues -- -0.50593 -0.46104 -0.45724 -0.43953 -0.42884 Alpha occ. eigenvalues -- -0.33455 -0.32918 Alpha virt. eigenvalues -- 0.01636 0.03615 0.09434 0.17883 0.19500 Alpha virt. eigenvalues -- 0.20995 0.21425 0.21672 0.21960 0.22258 Alpha virt. eigenvalues -- 0.22870 0.23645 0.23665 0.23908 0.24588 Alpha virt. eigenvalues -- 0.24604 0.24912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.273903 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.283981 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288817 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.282372 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141144 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149719 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861710 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861571 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854896 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863157 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848215 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847849 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862433 0.000000 0.000000 0.000000 14 H 0.000000 0.863108 0.000000 0.000000 15 H 0.000000 0.000000 0.862543 0.000000 16 H 0.000000 0.000000 0.000000 0.854582 Mulliken charges: 1 1 C -0.273903 2 C -0.283981 3 C -0.288817 4 C -0.282372 5 C -0.141144 6 C -0.149719 7 H 0.138290 8 H 0.138429 9 H 0.145104 10 H 0.136843 11 H 0.151785 12 H 0.152151 13 H 0.137567 14 H 0.136892 15 H 0.137457 16 H 0.145418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014725 2 C -0.000449 3 C -0.005109 4 C 0.007346 5 C -0.004252 6 C -0.012261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3784 Y= 0.0157 Z= 0.1414 Tot= 0.4042 N-N= 1.438276088301D+02 E-N=-2.456464740570D+02 KE=-2.102805615194D+01 1|1| IMPERIAL COLLEGE-CHWS-105|FOpt|RPM6|ZDO|C6H10|WLT113|14-Feb-2017| 0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafi ne||WLT_exercise 1_cyclohexene_frozen_opt||0,1|C,-0.8400864308,1.62816 52498,0.5275675951|C,0.0101628842,-0.2196278877,-0.1690236348|C,1.3634 48457,-0.1944091448,-0.0197218235|C,1.9841959617,1.7334480787,0.841029 8444|C,1.3413473158,2.5558773801,-0.0316511946|C,-0.0830075998,2.50630 02198,-0.1880280892|H,1.8559153215,-0.6564577096,0.8256492399|H,-0.632 1806108,-0.7239978448,0.5426555258|H,-0.4574922204,-0.0235949944,-1.12 68544343|H,-1.892161585,1.4844072815,0.3171554229|H,-0.545126413,1.265 09444,1.5074754431|H,1.5087769474,1.3292589483,1.7283637771|H,3.062565 0564,1.6513668717,0.8585512371|H,1.9014499794,3.1544124895,-0.75028292 42|H,-0.5147005125,3.0704100152,-1.0145924776|H,2.0234345092,0.0394565 068,-0.8454635773||Version=EM64W-G09RevD.01|State=1-A|HF=0.1105034|RMS D=6.038e-009|RMSF=5.019e-003|Dipole=-0.0156526,-0.1492197,0.052733|PG= C01 [X(C6H10)]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 19:20:55 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" ------------------------------------- WLT_exercise 1_cyclohexene_frozen_opt ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8400864308,1.6281652498,0.5275675951 C,0,0.0101628842,-0.2196278877,-0.1690236348 C,0,1.363448457,-0.1944091448,-0.0197218235 C,0,1.9841959617,1.7334480787,0.8410298444 C,0,1.3413473158,2.5558773801,-0.0316511946 C,0,-0.0830075998,2.5063002198,-0.1880280892 H,0,1.8559153215,-0.6564577096,0.8256492399 H,0,-0.6321806108,-0.7239978448,0.5426555258 H,0,-0.4574922204,-0.0235949944,-1.1268544343 H,0,-1.892161585,1.4844072815,0.3171554229 H,0,-0.545126413,1.26509444,1.5074754431 H,0,1.5087769474,1.3292589483,1.7283637771 H,0,3.0625650564,1.6513668717,0.8585512371 H,0,1.9014499794,3.1544124895,-0.7502829242 H,0,-0.5147005125,3.0704100152,-1.0145924776 H,0,2.0234345092,0.0394565068,-0.8454635773 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.15 frozen, calculate D2E/DX2 analyt! ! R2 R(1,6) 1.3625 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.3614 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0825 calculate D2E/DX2 analytically ! ! R5 R(1,11) 1.0858 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3617 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(2,9) 1.0838 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.2006 frozen, calculate D2E/DX2 analyt! ! R10 R(3,7) 1.082 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.0826 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.3606 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(4,13) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.4338 calculate D2E/DX2 analytically ! ! R16 R(5,14) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(6,15) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.4395 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 101.9605 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 84.1222 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 126.6144 calculate D2E/DX2 analytically ! ! A5 A(6,1,10) 121.5705 calculate D2E/DX2 analytically ! ! A6 A(6,1,11) 122.5843 calculate D2E/DX2 analytically ! ! A7 A(8,1,10) 87.3938 calculate D2E/DX2 analytically ! ! A8 A(8,1,11) 68.731 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 113.2671 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 109.9727 calculate D2E/DX2 analytically ! ! A11 A(1,2,9) 87.7216 calculate D2E/DX2 analytically ! ! A12 A(3,2,8) 121.7275 calculate D2E/DX2 analytically ! ! A13 A(3,2,9) 121.492 calculate D2E/DX2 analytically ! ! A14 A(8,2,9) 114.1404 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 109.8424 calculate D2E/DX2 analytically ! ! A16 A(2,3,7) 122.0116 calculate D2E/DX2 analytically ! ! A17 A(2,3,16) 121.7491 calculate D2E/DX2 analytically ! ! A18 A(4,3,7) 86.5668 calculate D2E/DX2 analytically ! ! A19 A(4,3,16) 86.3955 calculate D2E/DX2 analytically ! ! A20 A(7,3,16) 114.249 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 98.3597 calculate D2E/DX2 analytically ! ! A22 A(3,4,12) 82.5251 calculate D2E/DX2 analytically ! ! A23 A(3,4,13) 102.7725 calculate D2E/DX2 analytically ! ! A24 A(5,4,12) 122.8749 calculate D2E/DX2 analytically ! ! A25 A(5,4,13) 121.8241 calculate D2E/DX2 analytically ! ! A26 A(12,4,13) 113.2918 calculate D2E/DX2 analytically ! ! A27 A(4,5,6) 121.2268 calculate D2E/DX2 analytically ! ! A28 A(4,5,14) 120.7933 calculate D2E/DX2 analytically ! ! A29 A(6,5,14) 117.2262 calculate D2E/DX2 analytically ! ! A30 A(1,6,5) 121.1321 calculate D2E/DX2 analytically ! ! A31 A(1,6,15) 120.7859 calculate D2E/DX2 analytically ! ! A32 A(5,6,15) 117.2787 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.6413 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -70.1642 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 177.9323 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) 55.1269 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,3) -69.4792 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) 167.7154 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -60.7484 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 108.7084 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -58.1973 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,15) 111.2595 calculate D2E/DX2 analytically ! ! D11 D(10,1,6,5) -171.1587 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,15) -1.7019 calculate D2E/DX2 analytically ! ! D13 D(11,1,6,5) 28.2807 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,15) -162.2624 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.519 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) 98.1374 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,16) -98.8389 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -100.0544 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,7) -1.398 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,16) 161.6257 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,4) 99.4453 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,7) -161.8983 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,16) 1.1254 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -51.6029 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,12) 70.6771 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,13) -177.0401 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) -174.4851 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,12) -52.2051 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,13) 60.0777 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,5) 70.9304 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,12) -166.7896 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,13) -54.5068 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 59.5667 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,14) -110.2127 calculate D2E/DX2 analytically ! ! D35 D(12,4,5,6) -26.9024 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,14) 163.3182 calculate D2E/DX2 analytically ! ! D37 D(13,4,5,6) 170.3103 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,14) 0.5309 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -0.355 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,15) -170.168 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) 169.775 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,15) -0.038 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840086 1.628165 0.527568 2 6 0 0.010163 -0.219628 -0.169024 3 6 0 1.363448 -0.194409 -0.019722 4 6 0 1.984196 1.733448 0.841030 5 6 0 1.341347 2.555877 -0.031651 6 6 0 -0.083008 2.506300 -0.188028 7 1 0 1.855915 -0.656458 0.825649 8 1 0 -0.632181 -0.723998 0.542656 9 1 0 -0.457492 -0.023595 -1.126854 10 1 0 -1.892162 1.484407 0.317155 11 1 0 -0.545126 1.265094 1.507475 12 1 0 1.508777 1.329259 1.728364 13 1 0 3.062565 1.651367 0.858551 14 1 0 1.901450 3.154412 -0.750283 15 1 0 -0.514701 3.070410 -1.014592 16 1 0 2.023435 0.039457 -0.845464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150001 0.000000 3 C 2.911506 1.361730 0.000000 4 C 2.843574 2.954915 2.200649 0.000000 5 C 2.435576 3.081291 2.750401 1.360594 0.000000 6 C 1.362485 2.727586 3.068288 2.435075 1.433771 7 H 3.546376 2.141727 1.081973 2.393396 3.364349 8 H 2.361382 1.083273 2.139922 3.601874 3.870688 9 H 2.368924 1.083776 2.137930 3.594664 3.330011 10 H 1.082498 2.599797 3.678438 3.919517 3.424222 11 H 1.085837 2.307249 2.846953 2.657250 2.755688 12 H 2.654885 2.871406 2.323465 1.084783 2.151808 13 H 3.916730 3.724740 2.658054 1.081630 2.138502 14 H 3.387972 3.911391 3.469549 2.135009 1.090133 15 H 2.136400 3.437269 3.895671 3.387519 2.162367 16 H 3.550910 2.139616 1.082647 2.390692 2.731283 6 7 8 9 10 6 C 0.000000 7 H 3.845777 0.000000 8 H 3.357129 2.505049 0.000000 9 H 2.724335 3.092675 1.818885 0.000000 10 H 2.138344 4.346257 2.552539 2.533281 0.000000 11 H 2.151483 3.149960 2.212452 2.933955 1.810929 12 H 2.755315 2.208726 3.194600 3.721384 3.685371 13 H 3.423575 2.604446 4.403782 4.374716 4.987013 14 H 2.162002 4.124120 4.809682 3.975694 4.280167 15 H 1.089857 4.784961 4.103213 3.096569 2.487239 16 H 3.309779 1.817960 3.092253 2.497630 4.332604 11 12 13 14 15 11 H 0.000000 12 H 2.066743 0.000000 13 H 3.685885 1.809581 0.000000 14 H 3.827889 3.103074 2.489113 0.000000 15 H 3.101760 3.827516 4.280091 2.432015 0.000000 16 H 3.692698 2.924560 2.565485 3.118796 3.956945 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 -0.206046 -1.449994 0.517906 2 6 0 1.557903 -0.491748 -0.251997 3 6 0 1.388844 0.859440 -0.256504 4 6 0 -0.611264 1.364548 0.509843 5 6 0 -1.343324 0.545350 -0.292790 6 6 0 -1.142499 -0.874275 -0.287060 7 1 0 1.778793 1.488880 0.532424 8 1 0 2.110856 -0.994062 0.532480 9 1 0 1.432313 -1.081026 -1.152856 10 1 0 0.050872 -2.497787 0.428890 11 1 0 0.103123 -1.011244 1.461810 12 1 0 -0.179081 1.036102 1.449042 13 1 0 -0.642189 2.440781 0.406454 14 1 0 -1.981205 0.955664 -1.075823 15 1 0 -1.640659 -1.452367 -1.065155 16 1 0 1.105493 1.395128 -1.153652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3620189 3.8062179 2.4225589 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8276088301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wlt113\Desktop\Yr 3 Comp Lab\Exercise 1\WLT_exercise 1_cyclohexene_frozen_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.110503366649 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.40D-01 Max=3.11D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.05D-02 Max=2.00D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.43D-03 Max=3.92D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.07D-03 Max=9.37D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.26D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.19D-05 Max=3.49D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=8.65D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=1.95D-07 Max=9.07D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.75D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=1.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 51.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) Virtual (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 -- -1.05930 -0.95648 -0.93187 -0.80529 -0.75239 Alpha occ. eigenvalues -- -0.65918 -0.62052 -0.58887 -0.53508 -0.51455 Alpha occ. eigenvalues -- -0.50593 -0.46104 -0.45724 -0.43953 -0.42884 Alpha occ. eigenvalues -- -0.33455 -0.32918 Alpha virt. eigenvalues -- 0.01636 0.03615 0.09434 0.17883 0.19500 Alpha virt. eigenvalues -- 0.20995 0.21425 0.21672 0.21960 0.22258 Alpha virt. eigenvalues -- 0.22870 0.23645 0.23665 0.23908 0.24588 Alpha virt. eigenvalues -- 0.24604 0.24912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.273903 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.283981 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288817 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.282372 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141144 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149719 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861710 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861571 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854896 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863157 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848215 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847849 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862433 0.000000 0.000000 0.000000 14 H 0.000000 0.863108 0.000000 0.000000 15 H 0.000000 0.000000 0.862543 0.000000 16 H 0.000000 0.000000 0.000000 0.854582 Mulliken charges: 1 1 C -0.273903 2 C -0.283981 3 C -0.288817 4 C -0.282372 5 C -0.141144 6 C -0.149719 7 H 0.138290 8 H 0.138429 9 H 0.145104 10 H 0.136843 11 H 0.151785 12 H 0.152151 13 H 0.137567 14 H 0.136892 15 H 0.137457 16 H 0.145418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014725 2 C -0.000449 3 C -0.005109 4 C 0.007346 5 C -0.004252 6 C -0.012261 APT charges: 1 1 C -0.249172 2 C -0.300387 3 C -0.307215 4 C -0.268485 5 C -0.172846 6 C -0.198917 7 H 0.155557 8 H 0.155660 9 H 0.141068 10 H 0.166662 11 H 0.130283 12 H 0.132429 13 H 0.166098 14 H 0.152234 15 H 0.155321 16 H 0.141701 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047773 2 C -0.003659 3 C -0.009957 4 C 0.030042 5 C -0.020613 6 C -0.043597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3784 Y= 0.0157 Z= 0.1414 Tot= 0.4042 N-N= 1.438276088301D+02 E-N=-2.456464740564D+02 KE=-2.102805615264D+01 Exact polarizability: 54.460 -1.550 66.435 10.879 1.621 33.594 Approx polarizability: 43.287 -1.606 57.637 11.465 1.656 25.670 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -544.5765 -87.1920 -79.3966 -37.9980 -0.0073 0.0169 Low frequencies --- 0.0515 113.2621 215.4562 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.3811313 4.2886246 3.8213322 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -544.5759 110.0390 214.4783 Red. masses -- 7.8360 2.0271 4.1688 Frc consts -- 1.3692 0.0145 0.1130 IR Inten -- 13.5256 0.2913 1.3300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.33 -0.18 0.12 -0.04 -0.05 -0.07 -0.19 -0.17 0.07 2 6 0.35 0.14 -0.14 0.06 0.03 0.17 -0.07 0.21 -0.03 3 6 0.36 -0.04 -0.13 -0.07 0.01 -0.17 0.00 0.22 0.03 4 6 -0.35 0.08 0.11 0.05 -0.03 0.07 0.23 -0.12 -0.07 5 6 -0.01 0.08 0.02 0.00 0.02 0.05 0.13 -0.06 -0.06 6 6 0.01 -0.08 0.02 -0.01 0.02 -0.05 -0.11 -0.09 0.06 7 1 -0.07 0.03 0.02 -0.09 0.26 -0.36 0.11 0.16 0.03 8 1 -0.07 -0.05 0.03 0.01 0.28 0.37 -0.16 0.13 -0.03 9 1 -0.08 -0.05 0.05 0.21 -0.21 0.31 -0.21 0.23 -0.02 10 1 -0.24 -0.15 0.14 -0.04 -0.04 -0.14 -0.25 -0.18 0.08 11 1 0.17 0.03 -0.15 -0.07 -0.12 -0.02 -0.01 -0.15 -0.01 12 1 0.17 0.02 -0.15 0.09 -0.10 0.03 0.04 -0.14 0.02 13 1 -0.29 0.08 0.15 0.05 -0.03 0.14 0.33 -0.11 -0.09 14 1 0.05 -0.04 -0.09 -0.02 0.08 0.10 0.26 0.00 -0.13 15 1 0.04 0.06 -0.10 0.00 0.09 -0.10 -0.24 -0.07 0.12 16 1 -0.08 0.03 0.05 -0.14 -0.26 -0.31 0.13 0.28 0.01 4 5 6 A A A Frequencies -- 250.6717 333.9911 362.6183 Red. masses -- 2.8257 2.7263 1.9230 Frc consts -- 0.1046 0.1792 0.1490 IR Inten -- 0.6424 0.7336 0.9472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.16 -0.02 0.23 0.03 0.05 0.03 -0.06 2 6 -0.11 -0.02 -0.08 0.08 0.01 0.00 0.12 -0.01 -0.02 3 6 -0.11 -0.02 -0.08 0.11 0.02 0.00 -0.09 -0.04 0.02 4 6 -0.04 -0.06 0.17 0.05 -0.22 0.02 -0.05 -0.01 0.06 5 6 0.16 0.02 -0.09 -0.12 -0.02 -0.04 0.09 0.03 -0.10 6 6 0.15 0.02 -0.09 -0.11 -0.02 -0.06 -0.12 0.00 0.11 7 1 -0.07 0.00 -0.11 0.13 0.02 -0.02 -0.17 0.00 0.03 8 1 -0.06 -0.01 -0.11 0.09 0.00 -0.01 0.18 0.04 -0.02 9 1 -0.16 -0.03 -0.07 0.04 0.00 0.01 0.18 -0.03 -0.01 10 1 -0.05 0.04 0.33 0.08 0.23 0.27 -0.05 0.00 -0.04 11 1 -0.16 0.16 0.15 -0.08 0.47 -0.05 0.28 0.07 -0.16 12 1 -0.14 -0.19 0.17 0.08 -0.47 -0.07 -0.29 -0.05 0.16 13 1 -0.04 -0.05 0.33 0.13 -0.20 0.27 0.08 0.00 0.05 14 1 0.36 0.08 -0.23 -0.19 0.08 0.09 0.38 0.05 -0.33 15 1 0.34 0.01 -0.20 -0.11 -0.12 0.04 -0.41 -0.07 0.35 16 1 -0.17 -0.03 -0.07 0.07 0.02 0.01 -0.15 -0.08 0.01 7 8 9 A A A Frequencies -- 470.2027 582.1048 608.4867 Red. masses -- 3.5851 2.3703 1.0696 Frc consts -- 0.4670 0.4732 0.2333 IR Inten -- 5.0307 1.9522 1.9844 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 -0.09 -0.04 0.08 -0.06 0.00 -0.01 -0.01 2 6 -0.26 -0.01 0.11 0.00 0.00 0.00 0.01 0.00 0.04 3 6 0.27 0.06 -0.11 0.00 0.00 0.00 0.00 0.00 0.04 4 6 -0.14 -0.01 0.09 0.02 0.09 0.06 0.00 0.01 -0.01 5 6 0.06 -0.02 -0.06 0.13 -0.11 0.14 0.01 0.00 -0.02 6 6 -0.05 -0.03 0.06 -0.10 -0.14 -0.14 0.00 0.00 -0.02 7 1 0.32 0.07 -0.16 -0.02 -0.01 0.01 0.44 0.09 -0.25 8 1 -0.30 -0.01 0.15 -0.02 0.00 0.01 0.42 0.02 -0.24 9 1 -0.30 -0.03 0.11 0.03 0.00 -0.01 -0.46 -0.02 0.12 10 1 0.12 0.01 -0.15 0.15 0.11 0.29 -0.05 -0.02 0.02 11 1 0.08 -0.06 -0.03 -0.19 0.45 -0.16 0.05 0.01 -0.04 12 1 -0.08 -0.05 0.04 0.07 0.49 0.16 0.06 0.02 -0.04 13 1 -0.17 -0.01 0.15 -0.18 0.07 -0.29 -0.06 0.01 0.02 14 1 0.23 -0.03 -0.21 0.19 -0.02 0.11 -0.03 0.00 0.01 15 1 -0.22 -0.09 0.21 -0.18 -0.08 -0.10 -0.04 -0.01 0.01 16 1 0.31 0.05 -0.12 0.01 0.00 0.00 -0.48 -0.10 0.13 10 11 12 A A A Frequencies -- 674.7672 780.8218 848.7063 Red. masses -- 1.1328 1.2400 1.0424 Frc consts -- 0.3039 0.4454 0.4424 IR Inten -- 25.4238 0.6408 11.9320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 2 6 0.03 0.01 -0.01 -0.02 0.00 0.01 0.02 0.00 0.04 3 6 0.03 0.00 -0.02 0.02 0.01 -0.01 0.02 0.00 0.04 4 6 -0.01 -0.02 0.02 -0.02 -0.02 0.02 0.00 0.00 0.00 5 6 -0.05 -0.01 0.04 -0.07 0.00 0.04 0.00 0.00 0.00 6 6 -0.04 0.00 0.03 0.08 0.02 -0.05 0.00 0.00 0.00 7 1 0.10 0.02 -0.07 0.03 0.02 -0.02 -0.24 0.40 -0.19 8 1 0.09 0.00 -0.06 -0.03 0.01 0.03 -0.09 -0.44 -0.21 9 1 -0.07 0.01 0.00 -0.04 -0.03 0.03 -0.09 0.41 -0.25 10 1 0.29 0.12 -0.27 -0.41 -0.16 0.37 0.00 0.00 0.00 11 1 -0.26 -0.15 0.17 0.34 0.18 -0.22 -0.02 0.00 0.01 12 1 -0.34 0.09 0.20 -0.35 0.06 0.20 -0.01 -0.01 0.01 13 1 0.37 -0.04 -0.32 0.40 -0.04 -0.32 -0.01 0.00 0.00 14 1 0.28 0.01 -0.23 0.00 0.01 -0.01 -0.03 0.00 0.03 15 1 0.27 0.07 -0.24 -0.07 0.00 0.07 -0.03 -0.01 0.02 16 1 -0.06 -0.03 -0.01 0.05 -0.01 -0.03 0.06 -0.42 -0.27 13 14 15 A A A Frequencies -- 913.0948 937.9049 944.3895 Red. masses -- 1.2924 1.1919 1.0462 Frc consts -- 0.6349 0.6177 0.5497 IR Inten -- 1.8758 32.2779 0.5202 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.03 -0.03 0.00 0.04 0.00 0.00 0.00 2 6 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.04 3 6 -0.01 -0.02 0.01 0.01 0.00 -0.01 0.00 0.00 0.04 4 6 -0.01 0.09 -0.03 -0.02 0.00 0.04 0.00 0.00 0.00 5 6 0.00 0.06 0.01 0.06 0.00 -0.06 -0.01 0.00 0.00 6 6 0.01 -0.06 0.01 0.05 0.02 -0.05 0.01 0.01 0.00 7 1 -0.09 -0.01 0.05 0.04 -0.02 -0.01 0.43 0.06 -0.24 8 1 -0.10 -0.01 0.05 0.04 0.03 -0.01 -0.46 -0.09 0.24 9 1 -0.11 -0.01 0.03 0.02 -0.02 0.00 0.46 0.09 -0.15 10 1 0.50 0.04 0.22 0.17 0.06 -0.18 0.00 0.00 0.02 11 1 -0.16 0.33 -0.12 -0.27 -0.14 0.17 -0.06 0.00 0.02 12 1 -0.05 -0.37 -0.13 -0.28 0.06 0.17 0.05 0.02 -0.02 13 1 0.48 0.10 0.24 0.16 -0.01 -0.16 0.00 -0.01 -0.03 14 1 -0.06 -0.07 -0.01 -0.44 0.01 0.36 0.06 -0.01 -0.06 15 1 -0.07 0.04 -0.01 -0.40 -0.13 0.35 -0.06 -0.03 0.07 16 1 -0.12 -0.02 0.04 0.02 0.02 0.00 -0.43 -0.06 0.12 16 17 18 A A A Frequencies -- 979.6245 987.0647 1043.4025 Red. masses -- 1.4388 1.1327 1.3889 Frc consts -- 0.8135 0.6502 0.8909 IR Inten -- 0.5718 3.9556 5.6527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 -0.02 0.05 0.01 -0.04 0.08 0.04 2 6 0.01 0.00 0.01 -0.02 0.03 0.01 0.02 0.00 -0.02 3 6 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.03 -0.01 0.02 4 6 0.03 -0.02 -0.02 -0.01 -0.05 0.02 0.03 0.08 -0.05 5 6 -0.10 0.01 0.08 0.04 0.01 -0.02 0.01 -0.05 0.06 6 6 0.10 0.03 -0.08 0.02 -0.01 -0.01 0.01 -0.05 -0.06 7 1 -0.09 -0.03 0.05 -0.28 -0.01 0.13 0.18 0.01 -0.09 8 1 0.02 -0.01 -0.02 -0.28 -0.05 0.14 -0.19 -0.04 0.11 9 1 -0.13 -0.01 0.03 -0.27 -0.05 0.09 -0.15 -0.07 0.06 10 1 0.22 0.06 -0.11 0.14 0.11 -0.30 -0.07 0.08 -0.40 11 1 -0.12 -0.01 0.06 0.39 0.00 -0.11 0.43 -0.12 -0.06 12 1 0.20 0.04 -0.08 0.35 0.09 -0.11 -0.37 -0.24 0.06 13 1 -0.16 -0.02 0.03 0.23 -0.07 -0.32 0.03 0.10 0.40 14 1 0.48 0.05 -0.39 -0.05 0.06 0.08 0.01 -0.18 -0.02 15 1 -0.47 -0.10 0.40 0.05 -0.06 0.01 0.05 -0.17 0.02 16 1 0.05 0.02 -0.01 -0.29 -0.03 0.09 0.15 -0.03 -0.06 19 20 21 A A A Frequencies -- 1047.1648 1088.8332 1100.7151 Red. masses -- 1.2537 1.2979 1.2356 Frc consts -- 0.8100 0.9066 0.8820 IR Inten -- 10.0647 46.2675 121.1271 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.01 -0.02 -0.02 0.01 0.07 0.04 -0.06 2 6 -0.05 -0.01 0.03 -0.05 -0.01 0.01 0.08 0.02 -0.03 3 6 0.06 0.01 -0.03 0.10 0.00 -0.03 0.00 0.00 -0.01 4 6 -0.02 0.05 -0.01 0.09 -0.03 -0.05 0.02 0.00 -0.02 5 6 0.02 -0.03 0.04 -0.01 0.00 0.01 0.01 -0.02 0.02 6 6 -0.01 -0.04 -0.04 0.01 0.02 0.01 0.00 0.01 0.02 7 1 -0.29 -0.01 0.16 -0.38 0.03 0.17 -0.16 -0.02 0.09 8 1 0.27 0.06 -0.16 0.02 0.03 0.00 -0.39 -0.14 0.20 9 1 0.32 0.11 -0.10 0.08 -0.02 0.00 -0.50 -0.10 0.14 10 1 -0.38 -0.06 -0.05 0.16 0.03 -0.01 -0.33 -0.09 0.17 11 1 -0.11 -0.26 0.17 0.12 0.12 -0.10 -0.43 -0.15 0.20 12 1 0.14 -0.21 -0.16 -0.47 0.08 0.23 -0.10 -0.04 0.03 13 1 0.34 0.05 0.08 -0.39 -0.01 0.15 -0.05 0.00 0.07 14 1 0.08 -0.11 -0.06 -0.04 0.04 0.05 0.00 -0.09 -0.01 15 1 -0.05 -0.12 0.05 0.00 0.09 -0.04 -0.03 0.02 0.03 16 1 -0.34 0.03 0.11 -0.49 -0.04 0.13 -0.17 0.04 0.07 22 23 24 A A A Frequencies -- 1132.4372 1167.6674 1253.5977 Red. masses -- 1.5211 1.3713 1.1446 Frc consts -- 1.1493 1.1016 1.0598 IR Inten -- 0.4361 3.3100 0.8210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.05 -0.03 0.02 -0.04 -0.01 -0.05 2 6 0.05 0.01 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 -0.05 -0.01 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.01 0.00 0.00 0.03 0.04 0.02 0.04 0.00 0.05 5 6 0.00 0.00 0.00 -0.07 0.08 -0.04 -0.02 0.04 -0.02 6 6 0.00 0.00 0.00 -0.05 -0.10 -0.04 0.01 0.04 0.02 7 1 0.20 -0.43 0.13 -0.02 0.00 0.01 -0.03 0.00 0.02 8 1 -0.08 -0.47 -0.13 -0.04 -0.01 0.02 0.03 0.01 -0.02 9 1 -0.02 0.44 -0.18 -0.03 0.00 0.00 0.01 -0.01 0.00 10 1 0.03 0.01 -0.03 0.01 -0.06 0.13 -0.03 0.00 -0.07 11 1 0.07 0.05 -0.05 0.04 -0.20 0.09 -0.14 0.18 -0.10 12 1 -0.06 0.03 0.04 -0.01 0.20 0.08 0.08 0.21 0.10 13 1 -0.02 0.00 0.02 0.00 0.06 0.12 0.03 0.01 0.07 14 1 -0.02 0.00 0.01 0.09 0.62 0.12 -0.16 -0.59 -0.21 15 1 0.02 0.00 -0.01 0.26 -0.57 0.13 0.33 -0.53 0.22 16 1 -0.06 0.43 0.17 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 25 26 27 A A A Frequencies -- 1298.8321 1314.6879 1327.9838 Red. masses -- 1.1992 1.0226 1.1121 Frc consts -- 1.1919 1.0414 1.1555 IR Inten -- 3.1129 0.0646 11.0376 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.01 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.06 0.00 4 6 -0.03 0.02 -0.03 0.00 0.00 -0.01 -0.01 -0.01 -0.01 5 6 0.04 -0.06 0.04 0.01 -0.01 0.01 -0.01 -0.01 -0.01 6 6 0.02 0.07 0.04 0.00 0.01 0.01 0.01 -0.01 0.01 7 1 -0.01 0.05 -0.04 0.13 -0.39 0.22 0.14 -0.37 0.28 8 1 0.01 -0.05 -0.04 0.03 0.45 0.25 -0.03 -0.36 -0.25 9 1 0.02 -0.06 0.03 -0.17 0.43 -0.24 0.17 -0.35 0.24 10 1 -0.14 -0.02 -0.27 -0.04 0.00 -0.01 -0.08 -0.02 -0.14 11 1 -0.21 0.39 -0.14 -0.04 0.04 -0.01 -0.08 0.13 -0.03 12 1 -0.09 -0.43 -0.13 -0.03 -0.04 -0.01 0.03 0.15 0.03 13 1 -0.13 -0.03 -0.26 -0.03 -0.01 -0.01 0.08 0.01 0.14 14 1 0.15 0.37 0.17 0.02 0.04 0.02 0.01 0.07 0.02 15 1 0.24 -0.30 0.17 0.03 -0.03 0.02 -0.03 0.06 -0.02 16 1 0.01 0.06 0.03 -0.05 -0.42 -0.22 -0.08 -0.42 -0.26 28 29 30 A A A Frequencies -- 1330.1186 1373.9862 1534.5080 Red. masses -- 1.0971 1.8816 5.7955 Frc consts -- 1.1436 2.0929 8.0404 IR Inten -- 19.5820 19.3088 0.9928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.08 -0.02 0.08 -0.08 0.13 -0.15 2 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.11 0.32 0.02 3 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 -0.34 0.02 4 6 0.02 0.02 0.03 0.07 0.04 0.08 -0.03 -0.14 -0.14 5 6 0.02 0.03 0.02 -0.05 0.15 -0.03 0.08 0.19 0.11 6 6 -0.02 0.03 -0.02 -0.01 -0.16 -0.03 0.15 -0.17 0.12 7 1 0.06 -0.14 0.10 0.01 -0.01 0.01 0.10 -0.01 -0.28 8 1 -0.02 -0.13 -0.09 0.00 0.01 0.00 0.11 0.04 -0.29 9 1 0.06 -0.12 0.08 0.00 0.01 0.00 0.25 0.05 0.13 10 1 0.25 0.05 0.39 -0.31 -0.09 -0.42 -0.13 0.08 0.06 11 1 0.18 -0.39 0.09 -0.13 0.29 -0.01 -0.21 -0.17 0.04 12 1 -0.07 -0.44 -0.09 -0.05 -0.32 0.00 -0.23 0.10 0.05 13 1 -0.26 -0.03 -0.39 -0.32 0.00 -0.43 -0.09 -0.10 0.05 14 1 -0.02 -0.15 -0.04 -0.11 -0.20 -0.14 0.02 0.05 0.12 15 1 0.07 -0.15 0.05 -0.16 0.16 -0.14 0.02 -0.02 0.12 16 1 -0.03 -0.14 -0.09 0.01 -0.01 -0.01 0.24 0.02 0.13 31 32 33 A A A Frequencies -- 1656.3535 1673.5347 2705.4277 Red. masses -- 8.6963 7.6556 1.0860 Frc consts -- 14.0569 12.6329 4.6832 IR Inten -- 2.1301 0.1087 0.9052 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.15 0.18 -0.21 0.14 -0.20 0.00 0.02 0.01 2 6 -0.04 0.40 0.00 -0.01 0.02 0.00 -0.02 0.00 -0.06 3 6 0.05 -0.40 0.00 0.02 -0.04 0.00 0.02 0.00 0.05 4 6 0.10 0.14 0.12 0.19 0.24 0.24 0.00 0.01 -0.01 5 6 -0.09 -0.27 -0.11 -0.23 -0.29 -0.27 0.00 0.00 0.00 6 6 -0.22 0.27 -0.17 0.25 -0.15 0.23 0.00 0.00 0.00 7 1 -0.08 -0.04 -0.19 -0.05 0.01 0.00 -0.16 -0.29 -0.32 8 1 -0.10 0.01 -0.19 0.03 0.02 -0.03 0.26 -0.26 0.36 9 1 0.09 0.04 0.20 0.00 0.01 0.01 0.04 0.29 0.39 10 1 0.03 -0.13 0.00 -0.01 0.16 0.07 0.04 -0.12 0.00 11 1 0.08 0.15 0.07 -0.07 -0.14 -0.10 -0.07 -0.08 -0.18 12 1 0.09 -0.09 0.04 0.14 -0.15 0.12 0.04 -0.02 0.07 13 1 0.01 0.10 0.02 -0.04 0.19 -0.07 0.00 -0.05 0.00 14 1 -0.04 -0.07 -0.11 -0.01 0.33 -0.04 -0.01 0.01 -0.02 15 1 -0.04 -0.02 -0.11 -0.10 0.33 0.01 0.03 0.03 0.04 16 1 0.09 -0.02 0.19 0.01 0.01 0.03 -0.11 0.25 -0.36 34 35 36 A A A Frequencies -- 2709.0682 2712.2016 2737.7476 Red. masses -- 1.0887 1.0880 1.1065 Frc consts -- 4.7078 4.7154 4.8866 IR Inten -- 21.3501 14.9709 83.0510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.05 0.00 0.03 0.03 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.06 3 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.03 0.00 0.06 4 6 -0.01 0.03 -0.03 -0.02 0.05 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.05 -0.08 -0.09 0.03 0.05 0.06 -0.18 -0.33 -0.37 8 1 0.02 -0.02 0.03 -0.06 0.06 -0.09 -0.25 0.25 -0.34 9 1 0.01 0.04 0.06 -0.01 -0.07 -0.09 -0.04 -0.27 -0.37 10 1 -0.12 0.43 0.01 0.07 -0.25 -0.01 0.01 -0.05 0.00 11 1 0.21 0.24 0.60 -0.11 -0.13 -0.32 0.00 0.00 -0.02 12 1 0.17 -0.10 0.37 0.27 -0.17 0.59 -0.01 0.00 -0.02 13 1 0.00 -0.26 0.01 -0.01 -0.46 0.02 0.00 0.05 0.00 14 1 -0.07 0.05 -0.08 -0.15 0.10 -0.18 0.02 -0.01 0.02 15 1 -0.10 -0.12 -0.15 0.07 0.08 0.11 0.02 0.02 0.02 16 1 -0.02 0.05 -0.08 0.02 -0.05 0.08 -0.13 0.28 -0.40 37 38 39 A A A Frequencies -- 2751.7790 2760.8093 2764.3042 Red. masses -- 1.0740 1.0719 1.0548 Frc consts -- 4.7916 4.8135 4.7487 IR Inten -- 48.9217 119.9668 62.8794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.02 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.03 0.01 3 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 4 6 0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.01 5 6 0.03 -0.02 0.04 0.03 -0.01 0.03 0.02 -0.01 0.02 6 6 -0.02 -0.03 -0.03 0.02 0.02 0.03 0.01 0.01 0.02 7 1 0.01 0.01 0.02 -0.08 -0.12 -0.16 0.07 0.10 0.14 8 1 -0.01 0.01 -0.01 -0.14 0.12 -0.20 0.20 -0.18 0.29 9 1 0.00 0.02 0.03 0.03 0.14 0.22 -0.05 -0.25 -0.38 10 1 -0.04 0.15 0.01 0.06 -0.22 -0.01 -0.10 0.41 0.04 11 1 0.04 0.04 0.11 -0.01 0.00 -0.03 -0.11 -0.15 -0.32 12 1 -0.06 0.03 -0.13 -0.03 0.01 -0.07 -0.03 0.02 -0.06 13 1 0.00 0.16 -0.01 0.00 0.17 -0.01 0.00 0.00 0.00 14 1 -0.40 0.25 -0.48 -0.34 0.21 -0.41 -0.19 0.12 -0.22 15 1 0.31 0.35 0.47 -0.27 -0.31 -0.41 -0.16 -0.18 -0.25 16 1 -0.01 0.02 -0.03 0.06 -0.10 0.17 -0.06 0.11 -0.19 40 41 42 A A A Frequencies -- 2766.4968 2774.2345 2777.2038 Red. masses -- 1.0524 1.0519 1.0530 Frc consts -- 4.7456 4.7700 4.7853 IR Inten -- 45.6392 42.0484 146.8654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.02 -0.03 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 3 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 -0.01 -0.03 -0.03 0.01 0.03 0.02 -0.01 -0.02 -0.02 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.12 -0.20 -0.25 -0.02 -0.03 -0.04 0.19 0.31 0.39 8 1 -0.01 0.01 -0.02 -0.20 0.18 -0.29 -0.16 0.14 -0.22 9 1 0.00 0.01 0.02 0.04 0.20 0.32 0.04 0.18 0.27 10 1 -0.10 0.39 0.03 -0.13 0.51 0.04 -0.02 0.06 0.01 11 1 -0.07 -0.11 -0.23 -0.10 -0.14 -0.31 -0.02 -0.03 -0.06 12 1 0.17 -0.13 0.36 -0.11 0.09 -0.25 0.11 -0.09 0.24 13 1 -0.01 0.54 -0.05 0.01 -0.45 0.04 -0.01 0.37 -0.04 14 1 0.09 -0.05 0.10 0.04 -0.02 0.04 0.02 -0.01 0.02 15 1 0.05 0.05 0.07 0.01 0.02 0.02 -0.03 -0.04 -0.05 16 1 0.10 -0.19 0.31 0.01 -0.02 0.03 -0.14 0.26 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 413.73988 474.15604 744.97311 X 0.99801 -0.05612 0.02870 Y 0.05602 0.99842 0.00441 Z -0.02891 -0.00279 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20934 0.18267 0.11626 Rotational constants (GHZ): 4.36202 3.80622 2.42256 1 imaginary frequencies ignored. Zero-point vibrational energy 339751.8 (Joules/Mol) 81.20262 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 158.32 308.59 360.66 480.54 521.73 (Kelvin) 676.52 837.52 875.48 970.84 1123.43 1221.10 1313.74 1349.43 1358.76 1409.46 1420.16 1501.22 1506.63 1566.59 1583.68 1629.32 1680.01 1803.65 1868.73 1891.54 1910.67 1913.74 1976.86 2207.81 2383.12 2407.84 3892.50 3897.74 3902.25 3939.00 3959.19 3972.18 3977.21 3980.37 3991.50 3995.77 Zero-point correction= 0.129405 (Hartree/Particle) Thermal correction to Energy= 0.135998 Thermal correction to Enthalpy= 0.136942 Thermal correction to Gibbs Free Energy= 0.099653 Sum of electronic and zero-point Energies= 0.239908 Sum of electronic and thermal Energies= 0.246501 Sum of electronic and thermal Enthalpies= 0.247445 Sum of electronic and thermal Free Energies= 0.210157 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.340 25.054 78.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.483 Vibrational 83.562 19.092 12.868 Vibration 1 0.606 1.941 3.268 Vibration 2 0.644 1.819 2.005 Vibration 3 0.663 1.762 1.726 Vibration 4 0.716 1.608 1.241 Vibration 5 0.736 1.549 1.111 Vibration 6 0.827 1.316 0.737 Vibration 7 0.939 1.070 0.481 Vibration 8 0.967 1.014 0.435 Q Log10(Q) Ln(Q) Total Bot 0.145447D-45 -45.837294 -105.544271 Total V=0 0.483694D+14 13.684571 31.509889 Vib (Bot) 0.363636D-58 -58.439333 -134.561536 Vib (Bot) 1 0.186125D+01 0.269805 0.621248 Vib (Bot) 2 0.924366D+00 -0.034156 -0.078647 Vib (Bot) 3 0.778347D+00 -0.108827 -0.250583 Vib (Bot) 4 0.558056D+00 -0.253322 -0.583296 Vib (Bot) 5 0.504581D+00 -0.297069 -0.684027 Vib (Bot) 6 0.358665D+00 -0.445310 -1.025365 Vib (Bot) 7 0.261226D+00 -0.582984 -1.342370 Vib (Bot) 8 0.243251D+00 -0.613945 -1.413662 Vib (V=0) 0.120930D+02 1.082533 2.492624 Vib (V=0) 1 0.242724D+01 0.385113 0.886755 Vib (V=0) 2 0.155093D+01 0.190592 0.438854 Vib (V=0) 3 0.142511D+01 0.153848 0.354247 Vib (V=0) 4 0.124928D+01 0.096661 0.222571 Vib (V=0) 5 0.121035D+01 0.082912 0.190912 Vib (V=0) 6 0.111534D+01 0.047407 0.109158 Vib (V=0) 7 0.106413D+01 0.026993 0.062154 Vib (V=0) 8 0.105603D+01 0.023677 0.054518 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136849D+06 5.136241 11.826632 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007343670 0.016005937 0.006043929 2 6 0.007282358 -0.015991324 -0.006041410 3 6 -0.004492215 -0.014064219 -0.006317604 4 6 0.004567923 0.014093625 0.006300884 5 6 0.000027164 -0.000028476 0.000036464 6 6 -0.000046855 0.000026325 -0.000017896 7 1 -0.000004535 -0.000014726 0.000009013 8 1 -0.000003961 0.000003904 0.000009072 9 1 0.000014706 -0.000017873 0.000004844 10 1 0.000004605 -0.000025892 -0.000008717 11 1 0.000002688 0.000004341 -0.000008846 12 1 -0.000007995 -0.000009052 -0.000017242 13 1 -0.000009644 0.000021749 -0.000011855 14 1 0.000007368 0.000010410 -0.000007610 15 1 0.000008754 -0.000007545 0.000008901 16 1 -0.000006691 -0.000007184 0.000018072 ------------------------------------------------------------------- Cartesian Forces: Max 0.016005937 RMS 0.005018723 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016053943 RMS 0.002381471 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00204 0.00769 0.01092 0.01472 0.01661 Eigenvalues --- 0.02011 0.02057 0.02097 0.02434 0.02547 Eigenvalues --- 0.02819 0.03404 0.03708 0.04004 0.04296 Eigenvalues --- 0.04608 0.04675 0.04870 0.05327 0.05728 Eigenvalues --- 0.05939 0.06953 0.09550 0.10626 0.11032 Eigenvalues --- 0.12961 0.24684 0.25861 0.25944 0.26066 Eigenvalues --- 0.26570 0.27098 0.27304 0.27693 0.27830 Eigenvalues --- 0.27976 0.39946 0.60246 0.61390 0.67554 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 55.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031778 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06291 0.01386 0.00000 0.00000 0.00000 4.06291 R2 2.57472 0.00082 0.00000 -0.00002 -0.00002 2.57471 R3 4.46236 0.00441 0.00000 -0.00026 -0.00026 4.46211 R4 2.04562 0.00000 0.00000 0.00000 0.00000 2.04562 R5 2.05193 -0.00001 0.00000 -0.00002 -0.00002 2.05191 R6 2.57330 -0.00099 0.00000 0.00009 0.00009 2.57338 R7 2.04709 -0.00152 0.00000 0.00002 0.00002 2.04711 R8 2.04804 -0.00001 0.00000 -0.00007 -0.00007 2.04797 R9 4.15862 0.01605 0.00000 0.00000 0.00000 4.15862 R10 2.04463 0.00001 0.00000 0.00006 0.00006 2.04470 R11 2.04591 -0.00002 0.00000 -0.00010 -0.00010 2.04580 R12 2.57115 0.00023 0.00000 -0.00003 -0.00003 2.57112 R13 2.04994 -0.00001 0.00000 -0.00003 -0.00003 2.04991 R14 2.04399 -0.00001 0.00000 -0.00004 -0.00004 2.04395 R15 2.70943 0.00107 0.00000 0.00008 0.00008 2.70952 R16 2.06005 0.00001 0.00000 0.00007 0.00007 2.06013 R17 2.05953 -0.00001 0.00000 -0.00007 -0.00007 2.05946 A1 1.73555 -0.00005 0.00000 0.00020 0.00020 1.73575 A2 1.77955 0.00000 0.00000 -0.00067 -0.00067 1.77887 A3 1.46821 -0.00020 0.00000 0.00012 0.00012 1.46833 A4 2.20984 -0.00101 0.00000 0.00023 0.00023 2.21007 A5 2.12180 0.00011 0.00000 0.00015 0.00015 2.12195 A6 2.13950 0.00002 0.00000 -0.00011 -0.00011 2.13939 A7 1.52531 0.00027 0.00000 -0.00062 -0.00062 1.52469 A8 1.19958 0.00055 0.00000 0.00011 0.00011 1.19969 A9 1.97688 -0.00006 0.00000 0.00007 0.00007 1.97695 A10 1.91939 0.00085 0.00000 -0.00020 -0.00020 1.91919 A11 1.53103 0.00043 0.00000 0.00041 0.00041 1.53144 A12 2.12455 0.00202 0.00000 -0.00004 -0.00004 2.12451 A13 2.12044 -0.00048 0.00000 -0.00007 -0.00007 2.12037 A14 1.99213 -0.00079 0.00000 0.00010 0.00010 1.99222 A15 1.91711 -0.00214 0.00000 0.00022 0.00022 1.91733 A16 2.12950 0.00060 0.00000 -0.00022 -0.00022 2.12929 A17 2.12492 -0.00046 0.00000 0.00012 0.00012 2.12505 A18 1.51088 0.00037 0.00000 0.00006 0.00006 1.51094 A19 1.50789 0.00146 0.00000 -0.00009 -0.00009 1.50780 A20 1.99402 -0.00001 0.00000 0.00004 0.00004 1.99406 A21 1.71670 0.00078 0.00000 0.00019 0.00019 1.71689 A22 1.44033 -0.00006 0.00000 -0.00061 -0.00061 1.43972 A23 1.79372 -0.00060 0.00000 0.00044 0.00044 1.79416 A24 2.14457 -0.00052 0.00000 0.00001 0.00001 2.14458 A25 2.12623 0.00042 0.00000 -0.00024 -0.00024 2.12599 A26 1.97732 0.00002 0.00000 0.00022 0.00022 1.97754 A27 2.11581 0.00031 0.00000 0.00017 0.00017 2.11598 A28 2.10824 -0.00015 0.00000 -0.00006 -0.00006 2.10818 A29 2.04598 -0.00011 0.00000 -0.00010 -0.00010 2.04588 A30 2.11415 0.00087 0.00000 -0.00012 -0.00012 2.11404 A31 2.10811 -0.00044 0.00000 0.00011 0.00011 2.10822 A32 2.04690 -0.00042 0.00000 -0.00001 -0.00001 2.04689 D1 0.91876 -0.00018 0.00000 0.00009 0.00009 0.91885 D2 -1.22460 0.00001 0.00000 0.00003 0.00003 -1.22456 D3 3.10551 -0.00008 0.00000 0.00009 0.00009 3.10559 D4 0.96215 0.00011 0.00000 0.00003 0.00003 0.96217 D5 -1.21264 -0.00018 0.00000 0.00019 0.00019 -1.21245 D6 2.92719 0.00001 0.00000 0.00013 0.00013 2.92732 D7 -1.06026 0.00010 0.00000 -0.00016 -0.00016 -1.06042 D8 1.89732 0.00016 0.00000 -0.00025 -0.00025 1.89707 D9 -1.01573 -0.00035 0.00000 -0.00012 -0.00012 -1.01586 D10 1.94185 -0.00029 0.00000 -0.00021 -0.00021 1.94163 D11 -2.98728 0.00009 0.00000 0.00048 0.00048 -2.98681 D12 -0.02970 0.00015 0.00000 0.00038 0.00038 -0.02932 D13 0.49359 -0.00017 0.00000 0.00009 0.00009 0.49368 D14 -2.83201 -0.00011 0.00000 0.00000 0.00000 -2.83201 D15 -0.00906 -0.00075 0.00000 -0.00014 -0.00014 -0.00920 D16 1.71282 -0.00148 0.00000 -0.00001 -0.00001 1.71281 D17 -1.72506 -0.00094 0.00000 -0.00024 -0.00024 -1.72530 D18 -1.74628 0.00266 0.00000 0.00019 0.00019 -1.74609 D19 -0.02440 0.00194 0.00000 0.00032 0.00032 -0.02408 D20 2.82090 0.00247 0.00000 0.00010 0.00010 2.82100 D21 1.73565 0.00014 0.00000 0.00020 0.00020 1.73585 D22 -2.82566 -0.00058 0.00000 0.00034 0.00034 -2.82532 D23 0.01964 -0.00004 0.00000 0.00011 0.00011 0.01975 D24 -0.90064 0.00099 0.00000 0.00039 0.00039 -0.90025 D25 1.23355 0.00041 0.00000 0.00034 0.00034 1.23389 D26 -3.08993 0.00045 0.00000 0.00043 0.00043 -3.08951 D27 -3.04534 0.00055 0.00000 0.00057 0.00057 -3.04477 D28 -0.91115 -0.00003 0.00000 0.00051 0.00051 -0.91064 D29 1.04855 0.00001 0.00000 0.00060 0.00060 1.04915 D30 1.23797 0.00073 0.00000 0.00053 0.00053 1.23850 D31 -2.91103 0.00015 0.00000 0.00047 0.00047 -2.91056 D32 -0.95132 0.00019 0.00000 0.00056 0.00056 -0.95076 D33 1.03963 0.00054 0.00000 -0.00052 -0.00052 1.03911 D34 -1.92358 0.00020 0.00000 -0.00056 -0.00056 -1.92413 D35 -0.46954 0.00018 0.00000 0.00008 0.00008 -0.46945 D36 2.85044 -0.00017 0.00000 0.00005 0.00005 2.85049 D37 2.97248 0.00052 0.00000 0.00007 0.00007 2.97255 D38 0.00927 0.00017 0.00000 0.00004 0.00004 0.00930 D39 -0.00620 -0.00019 0.00000 0.00037 0.00037 -0.00582 D40 -2.96999 -0.00024 0.00000 0.00045 0.00045 -2.96954 D41 2.96313 0.00014 0.00000 0.00041 0.00041 2.96354 D42 -0.00066 0.00009 0.00000 0.00048 0.00048 -0.00018 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-7.048925D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.15 -DE/DX = 0.0139 ! ! R2 R(1,6) 1.3625 -DE/DX = 0.0008 ! ! R3 R(1,8) 2.3614 -DE/DX = 0.0044 ! ! R4 R(1,10) 1.0825 -DE/DX = 0.0 ! ! R5 R(1,11) 1.0858 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3617 -DE/DX = -0.001 ! ! R7 R(2,8) 1.0833 -DE/DX = -0.0015 ! ! R8 R(2,9) 1.0838 -DE/DX = 0.0 ! ! R9 R(3,4) 2.2006 -DE/DX = 0.0161 ! ! R10 R(3,7) 1.082 -DE/DX = 0.0 ! ! R11 R(3,16) 1.0826 -DE/DX = 0.0 ! ! R12 R(4,5) 1.3606 -DE/DX = 0.0002 ! ! R13 R(4,12) 1.0848 -DE/DX = 0.0 ! ! R14 R(4,13) 1.0816 -DE/DX = 0.0 ! ! R15 R(5,6) 1.4338 -DE/DX = 0.0011 ! ! R16 R(5,14) 1.0901 -DE/DX = 0.0 ! ! R17 R(6,15) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.4395 -DE/DX = -0.0001 ! ! A2 A(2,1,10) 101.9605 -DE/DX = 0.0 ! ! A3 A(2,1,11) 84.1222 -DE/DX = -0.0002 ! ! A4 A(6,1,8) 126.6144 -DE/DX = -0.001 ! ! A5 A(6,1,10) 121.5705 -DE/DX = 0.0001 ! ! A6 A(6,1,11) 122.5843 -DE/DX = 0.0 ! ! A7 A(8,1,10) 87.3938 -DE/DX = 0.0003 ! ! A8 A(8,1,11) 68.731 -DE/DX = 0.0006 ! ! A9 A(10,1,11) 113.2671 -DE/DX = -0.0001 ! ! A10 A(1,2,3) 109.9727 -DE/DX = 0.0008 ! ! A11 A(1,2,9) 87.7216 -DE/DX = 0.0004 ! ! A12 A(3,2,8) 121.7275 -DE/DX = 0.002 ! ! A13 A(3,2,9) 121.492 -DE/DX = -0.0005 ! ! A14 A(8,2,9) 114.1404 -DE/DX = -0.0008 ! ! A15 A(2,3,4) 109.8424 -DE/DX = -0.0021 ! ! A16 A(2,3,7) 122.0116 -DE/DX = 0.0006 ! ! A17 A(2,3,16) 121.7491 -DE/DX = -0.0005 ! ! A18 A(4,3,7) 86.5668 -DE/DX = 0.0004 ! ! A19 A(4,3,16) 86.3955 -DE/DX = 0.0015 ! ! A20 A(7,3,16) 114.249 -DE/DX = 0.0 ! ! A21 A(3,4,5) 98.3597 -DE/DX = 0.0008 ! ! A22 A(3,4,12) 82.5251 -DE/DX = -0.0001 ! ! A23 A(3,4,13) 102.7725 -DE/DX = -0.0006 ! ! A24 A(5,4,12) 122.8749 -DE/DX = -0.0005 ! ! A25 A(5,4,13) 121.8241 -DE/DX = 0.0004 ! ! A26 A(12,4,13) 113.2918 -DE/DX = 0.0 ! ! A27 A(4,5,6) 121.2268 -DE/DX = 0.0003 ! ! A28 A(4,5,14) 120.7933 -DE/DX = -0.0001 ! ! A29 A(6,5,14) 117.2262 -DE/DX = -0.0001 ! ! A30 A(1,6,5) 121.1321 -DE/DX = 0.0009 ! ! A31 A(1,6,15) 120.7859 -DE/DX = -0.0004 ! ! A32 A(5,6,15) 117.2787 -DE/DX = -0.0004 ! ! D1 D(6,1,2,3) 52.6413 -DE/DX = -0.0002 ! ! D2 D(6,1,2,9) -70.1642 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 177.9323 -DE/DX = -0.0001 ! ! D4 D(10,1,2,9) 55.1269 -DE/DX = 0.0001 ! ! D5 D(11,1,2,3) -69.4792 -DE/DX = -0.0002 ! ! D6 D(11,1,2,9) 167.7154 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -60.7484 -DE/DX = 0.0001 ! ! D8 D(2,1,6,15) 108.7084 -DE/DX = 0.0002 ! ! D9 D(8,1,6,5) -58.1973 -DE/DX = -0.0004 ! ! D10 D(8,1,6,15) 111.2595 -DE/DX = -0.0003 ! ! D11 D(10,1,6,5) -171.1587 -DE/DX = 0.0001 ! ! D12 D(10,1,6,15) -1.7019 -DE/DX = 0.0002 ! ! D13 D(11,1,6,5) 28.2807 -DE/DX = -0.0002 ! ! D14 D(11,1,6,15) -162.2624 -DE/DX = -0.0001 ! ! D15 D(1,2,3,4) -0.519 -DE/DX = -0.0008 ! ! D16 D(1,2,3,7) 98.1374 -DE/DX = -0.0015 ! ! D17 D(1,2,3,16) -98.8389 -DE/DX = -0.0009 ! ! D18 D(8,2,3,4) -100.0544 -DE/DX = 0.0027 ! ! D19 D(8,2,3,7) -1.398 -DE/DX = 0.0019 ! ! D20 D(8,2,3,16) 161.6257 -DE/DX = 0.0025 ! ! D21 D(9,2,3,4) 99.4453 -DE/DX = 0.0001 ! ! D22 D(9,2,3,7) -161.8983 -DE/DX = -0.0006 ! ! D23 D(9,2,3,16) 1.1254 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -51.6029 -DE/DX = 0.001 ! ! D25 D(2,3,4,12) 70.6771 -DE/DX = 0.0004 ! ! D26 D(2,3,4,13) -177.0401 -DE/DX = 0.0005 ! ! D27 D(7,3,4,5) -174.4851 -DE/DX = 0.0006 ! ! D28 D(7,3,4,12) -52.2051 -DE/DX = 0.0 ! ! D29 D(7,3,4,13) 60.0777 -DE/DX = 0.0 ! ! D30 D(16,3,4,5) 70.9304 -DE/DX = 0.0007 ! ! D31 D(16,3,4,12) -166.7896 -DE/DX = 0.0001 ! ! D32 D(16,3,4,13) -54.5068 -DE/DX = 0.0002 ! ! D33 D(3,4,5,6) 59.5667 -DE/DX = 0.0005 ! ! D34 D(3,4,5,14) -110.2127 -DE/DX = 0.0002 ! ! D35 D(12,4,5,6) -26.9024 -DE/DX = 0.0002 ! ! D36 D(12,4,5,14) 163.3182 -DE/DX = -0.0002 ! ! D37 D(13,4,5,6) 170.3103 -DE/DX = 0.0005 ! ! D38 D(13,4,5,14) 0.5309 -DE/DX = 0.0002 ! ! D39 D(4,5,6,1) -0.355 -DE/DX = -0.0002 ! ! D40 D(4,5,6,15) -170.168 -DE/DX = -0.0002 ! ! D41 D(14,5,6,1) 169.775 -DE/DX = 0.0001 ! ! D42 D(14,5,6,15) -0.038 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-105|Freq|RPM6|ZDO|C6H10|WLT113|14-Feb-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||WLT_ exercise 1_cyclohexene_frozen_opt||0,1|C,-0.8400864308,1.6281652498,0. 5275675951|C,0.0101628842,-0.2196278877,-0.1690236348|C,1.363448457,-0 .1944091448,-0.0197218235|C,1.9841959617,1.7334480787,0.8410298444|C,1 .3413473158,2.5558773801,-0.0316511946|C,-0.0830075998,2.5063002198,-0 .1880280892|H,1.8559153215,-0.6564577096,0.8256492399|H,-0.6321806108, -0.7239978448,0.5426555258|H,-0.4574922204,-0.0235949944,-1.1268544343 |H,-1.892161585,1.4844072815,0.3171554229|H,-0.545126413,1.26509444,1. 5074754431|H,1.5087769474,1.3292589483,1.7283637771|H,3.0625650564,1.6 513668717,0.8585512371|H,1.9014499794,3.1544124895,-0.7502829242|H,-0. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 14 19:21:00 2017.