Entering Link 1 = C:\G09W\l1.exe PID= 4048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Dec-2009 ****************************************** %chk=C:\Documents and Settings\jdp07\Desktop\boatfchk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.12885 2.77665 0.33093 C -1.12784 1.56735 -0.23109 C -0.59253 0.3139 0.40522 C 0.52626 -0.04301 -0.60358 C 0.36847 1.09001 -1.58028 C 1.30078 2.00156 -1.85981 H -1.52488 3.64824 -0.18359 H -1.53101 1.45217 -1.23924 H -0.60144 1.15562 -2.0774 H 2.28165 1.97852 -1.38842 H 1.12425 2.80313 -2.57224 H -0.73623 2.94126 1.33273 H -1.34349 -0.48674 0.47187 H -0.21443 0.47637 1.42314 H 1.52226 -0.07766 -0.14279 H 0.35567 -1.02879 -1.06023 ---- boat ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.52626 -0.04301 -0.60358 C 0.36847 1.09001 -1.58028 C 1.30078 2.00156 -1.85981 C -1.12885 2.77665 0.33093 C -1.12784 1.56735 -0.23109 C -0.59253 0.3139 0.40522 H 0.35567 -1.02879 -1.06023 H -0.60144 1.15562 -2.0774 H -1.53101 1.45217 -1.23924 H -0.21443 0.47637 1.42314 H -1.34349 -0.48674 0.47187 H 1.52226 -0.07766 -0.14279 H 1.12425 2.80313 -2.57224 H 2.28165 1.97852 -1.38842 H -0.73623 2.94126 1.33273 H -1.52488 3.64824 -0.18359 Iteration 1 RMS(Cart)= 0.09336920 RMS(Int)= 0.24251622 Iteration 2 RMS(Cart)= 0.05380093 RMS(Int)= 0.17970570 Iteration 3 RMS(Cart)= 0.05562978 RMS(Int)= 0.12664635 Iteration 4 RMS(Cart)= 0.06142582 RMS(Int)= 0.08204749 Iteration 5 RMS(Cart)= 0.05325008 RMS(Int)= 0.04467491 Iteration 6 RMS(Cart)= 0.04580886 RMS(Int)= 0.01928616 Iteration 7 RMS(Cart)= 0.00974198 RMS(Int)= 0.01787408 Iteration 8 RMS(Cart)= 0.00007202 RMS(Int)= 0.01787398 Iteration 9 RMS(Cart)= 0.00000052 RMS(Int)= 0.01787398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R3 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R4 R(2,3) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R6 R(3,4) 2.4551 1.5481 3.362 estimate D2E/DX2 ! ! R7 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R8 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R9 R(4,5) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R10 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R11 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R12 R(5,6) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R13 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R14 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R15 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R16 R(1,6) 2.4551 3.362 1.5481 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.8686 121.8701 112.9109 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.3392 121.6516 113.0432 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.0755 116.4778 106.6602 estimate D2E/DX2 ! ! A4 A(1,2,3) 125.2398 125.2867 125.2867 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.3779 118.9817 115.727 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.3779 115.727 118.9817 estimate D2E/DX2 ! ! A7 A(2,3,4) 80.71 100.0 61.0373 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.8686 112.9109 121.8701 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.3392 113.0432 121.6516 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7809 111.4156 98.032 estimate D2E/DX2 ! ! A11 A(4,3,14) 112.0411 112.9151 111.9564 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.0755 106.6602 116.4778 estimate D2E/DX2 ! ! A13 A(3,4,5) 80.71 100.0 61.0373 estimate D2E/DX2 ! ! A14 A(3,4,15) 112.0411 112.9151 111.9564 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.7809 111.4156 98.032 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.3392 113.0432 121.6516 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.8686 112.9109 121.8701 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.0755 106.6602 116.4778 estimate D2E/DX2 ! ! A19 A(4,5,6) 125.2398 125.2867 125.2867 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.3779 115.727 118.9817 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.3779 118.9817 115.727 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.3392 121.6516 113.0432 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.8686 121.8701 112.9109 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.0755 116.4778 106.6602 estimate D2E/DX2 ! ! A25 A(2,1,6) 80.71 61.0373 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.7809 98.032 111.4156 estimate D2E/DX2 ! ! A27 A(6,1,12) 112.0411 111.9564 112.9151 estimate D2E/DX2 ! ! A28 A(1,6,5) 80.71 61.0373 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 112.0411 111.9564 112.9151 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7809 98.032 111.4156 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -151.0186 179.5643 -122.9789 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 29.7608 0.3843 57.8173 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.7255 -0.7138 -1.7798 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 179.0539 -179.8938 179.0164 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -108.4116 -118.5288 -98.5421 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 151.0186 122.9789 -179.5643 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 1.7255 1.7798 0.7138 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 70.809 60.675 80.638 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -29.7608 -57.8173 -0.3843 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -179.0539 -179.0164 179.8938 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 117.9962 120.4014 115.0584 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.6815 -119.5893 -122.0966 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.6815 119.5893 122.0966 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -122.3223 -120.0093 -122.845 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -117.9962 -120.4014 -115.0584 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 122.3223 120.0093 122.845 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 108.4116 118.5288 98.5421 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -70.809 -60.675 -80.638 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -1.7255 -1.7798 -0.7138 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 179.0539 179.0164 -179.8938 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -151.0186 -122.9789 179.5643 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 29.7608 57.8173 0.3843 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 1.7255 0.7138 1.7798 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 151.0186 -179.5643 122.9789 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -179.0539 179.8938 -179.0164 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -29.7608 -0.3843 -57.8173 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 108.4116 98.5421 118.5288 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -70.809 -80.638 -60.675 estimate D2E/DX2 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -117.9962 -115.0584 -120.4014 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.6815 122.0966 119.5893 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.6815 -122.0966 -119.5893 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 122.3223 122.845 120.0093 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 117.9962 115.0584 120.4014 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -122.3223 -122.845 -120.0093 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -108.4116 -98.5421 -118.5288 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 70.809 80.638 60.675 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737143 2.806350 0.058930 2 6 0 -1.101717 1.464236 -0.222069 3 6 0 -0.959628 0.372705 0.673206 4 6 0 0.814588 -0.193292 -0.926562 5 6 0 0.341447 1.003848 -1.523335 6 6 0 1.037073 2.240353 -1.540839 7 1 0 -1.259775 3.640813 -0.416255 8 1 0 -1.513490 1.252300 -1.210857 9 1 0 -0.642091 0.974313 -1.996578 10 1 0 2.031072 2.302197 -1.089938 11 1 0 0.890851 2.954736 -2.355423 12 1 0 -0.336111 3.057358 1.044495 13 1 0 -1.636884 -0.484188 0.624937 14 1 0 -0.565231 0.551136 1.677091 15 1 0 1.801952 -0.204025 -0.457342 16 1 0 0.513742 -1.170265 -1.314232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418853 0.000000 3 C 2.519814 1.418853 0.000000 4 C 3.518084 2.629816 2.455087 0.000000 5 C 2.629816 1.996990 2.629816 1.418853 0.000000 6 C 2.455087 2.629816 3.518084 2.519814 1.418853 7 H 1.093285 2.190931 3.457967 4.389049 3.277670 8 H 2.151777 1.091868 2.151777 2.755087 1.897409 9 H 2.755087 1.897409 2.755087 2.151777 1.091868 10 H 3.039257 3.357043 3.971888 2.781005 2.174483 11 H 2.915731 3.277670 4.389049 3.457967 2.190931 12 H 1.093239 2.174483 2.781005 3.971888 3.357043 13 H 3.457967 2.190931 1.093285 2.915731 3.277670 14 H 2.781005 2.174483 1.093239 3.039257 3.357043 15 H 3.971888 3.357043 3.039257 1.093239 2.174483 16 H 4.389049 3.277670 2.915731 1.093285 2.190931 6 7 8 9 10 6 C 0.000000 7 H 2.915731 0.000000 8 H 2.755087 2.529972 0.000000 9 H 2.151777 3.160566 1.205807 0.000000 10 H 1.093239 3.615994 3.698760 3.119466 0.000000 11 H 1.093285 2.975948 3.160566 2.529972 1.824106 12 H 3.039257 1.824106 3.119466 3.698760 3.275611 13 H 4.389049 4.271056 2.529972 3.160566 4.915143 14 H 3.971888 3.796128 3.119466 3.698760 4.178929 15 H 2.781005 4.915143 3.698760 3.119466 2.594960 16 H 3.457967 5.205592 3.160566 2.529972 3.796128 11 12 13 14 15 11 H 0.000000 12 H 3.615994 0.000000 13 H 5.205592 3.796128 0.000000 14 H 4.915143 2.594960 1.824106 0.000000 15 H 3.796128 4.178929 3.615994 3.275611 0.000000 16 H 4.271056 4.915143 2.975949 3.615994 1.824106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259907 1.227544 0.194374 2 6 0 0.000000 0.998495 -0.416622 3 6 0 -1.259907 1.227544 0.194374 4 6 0 -1.259907 -1.227544 0.194374 5 6 0 0.000000 -0.998495 -0.416622 6 6 0 1.259907 -1.227544 0.194374 7 1 0 2.135528 1.487974 -0.406238 8 1 0 0.000000 0.602903 -1.434308 9 1 0 0.000000 -0.602903 -1.434308 10 1 0 1.297480 -1.637805 1.207016 11 1 0 2.135528 -1.487974 -0.406238 12 1 0 1.297480 1.637805 1.207016 13 1 0 -2.135528 1.487974 -0.406238 14 1 0 -1.297480 1.637805 1.207016 15 1 0 -1.297480 -1.637805 1.207016 16 1 0 -2.135528 -1.487974 -0.406238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2818657 3.7886715 2.3172553 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.4812314971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.415169538 A.U. after 11 cycles Convg = 0.4880D-08 -V/T = 2.0026 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17901 -11.17799 -11.17688 -11.17650 -11.17599 Alpha occ. eigenvalues -- -11.17572 -1.10848 -1.01517 -0.92284 -0.87822 Alpha occ. eigenvalues -- -0.82513 -0.70973 -0.66416 -0.60745 -0.60204 Alpha occ. eigenvalues -- -0.56706 -0.53991 -0.53475 -0.51162 -0.48766 Alpha occ. eigenvalues -- -0.44075 -0.26339 -0.25370 Alpha virt. eigenvalues -- 0.09405 0.11095 0.23671 0.29292 0.30374 Alpha virt. eigenvalues -- 0.31647 0.34691 0.34776 0.35831 0.35949 Alpha virt. eigenvalues -- 0.36746 0.39200 0.49027 0.50450 0.54145 Alpha virt. eigenvalues -- 0.58116 0.62194 0.83044 0.86463 0.94837 Alpha virt. eigenvalues -- 0.97396 0.97797 1.02918 1.04007 1.04065 Alpha virt. eigenvalues -- 1.04513 1.04792 1.10764 1.14823 1.21633 Alpha virt. eigenvalues -- 1.24729 1.24827 1.25177 1.30231 1.30921 Alpha virt. eigenvalues -- 1.34837 1.34969 1.35674 1.35686 1.36931 Alpha virt. eigenvalues -- 1.43310 1.45562 1.59682 1.61466 1.76076 Alpha virt. eigenvalues -- 1.76563 1.76832 2.05922 2.11149 2.31835 Alpha virt. eigenvalues -- 2.95082 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257879 0.466087 -0.071110 -0.003853 -0.054686 0.034703 2 C 0.466087 5.854967 0.466087 -0.054686 -0.509063 -0.054686 3 C -0.071110 0.466087 5.257879 0.034703 -0.054686 -0.003853 4 C -0.003853 -0.054686 0.034703 5.257879 0.466087 -0.071110 5 C -0.054686 -0.509063 -0.054686 0.466087 5.854967 0.466087 6 C 0.034703 -0.054686 -0.003853 -0.071110 0.466087 5.257879 7 H 0.389082 -0.047373 0.001847 -0.000017 0.000635 -0.001287 8 H -0.045215 0.424362 -0.045215 0.002263 -0.053642 0.002263 9 H 0.002263 -0.053642 0.002263 -0.045215 0.424362 -0.045215 10 H -0.000576 0.001057 0.000114 0.000242 -0.052107 0.392782 11 H -0.001287 0.000635 -0.000017 0.001847 -0.047373 0.389082 12 H 0.392782 -0.052107 0.000242 0.000114 0.001057 -0.000576 13 H 0.001847 -0.047373 0.389082 -0.001287 0.000635 -0.000017 14 H 0.000242 -0.052107 0.392782 -0.000576 0.001057 0.000114 15 H 0.000114 0.001057 -0.000576 0.392782 -0.052107 0.000242 16 H -0.000017 0.000635 -0.001287 0.389082 -0.047373 0.001847 7 8 9 10 11 12 1 C 0.389082 -0.045215 0.002263 -0.000576 -0.001287 0.392782 2 C -0.047373 0.424362 -0.053642 0.001057 0.000635 -0.052107 3 C 0.001847 -0.045215 0.002263 0.000114 -0.000017 0.000242 4 C -0.000017 0.002263 -0.045215 0.000242 0.001847 0.000114 5 C 0.000635 -0.053642 0.424362 -0.052107 -0.047373 0.001057 6 C -0.001287 0.002263 -0.045215 0.392782 0.389082 -0.000576 7 H 0.470728 -0.001332 0.000146 0.000008 -0.000105 -0.026041 8 H -0.001332 0.504938 -0.030767 -0.000106 0.000146 0.002069 9 H 0.000146 -0.030767 0.504938 0.002069 -0.001332 -0.000106 10 H 0.000008 -0.000106 0.002069 0.474417 -0.026041 -0.000151 11 H -0.000105 0.000146 -0.001332 -0.026041 0.470728 0.000008 12 H -0.026041 0.002069 -0.000106 -0.000151 0.000008 0.474417 13 H -0.000048 -0.001332 0.000146 0.000001 0.000000 0.000009 14 H 0.000009 0.002069 -0.000106 -0.000015 0.000001 0.001593 15 H 0.000001 -0.000106 0.002069 0.001593 0.000009 -0.000015 16 H 0.000000 0.000146 -0.001332 0.000009 -0.000048 0.000001 13 14 15 16 1 C 0.001847 0.000242 0.000114 -0.000017 2 C -0.047373 -0.052107 0.001057 0.000635 3 C 0.389082 0.392782 -0.000576 -0.001287 4 C -0.001287 -0.000576 0.392782 0.389082 5 C 0.000635 0.001057 -0.052107 -0.047373 6 C -0.000017 0.000114 0.000242 0.001847 7 H -0.000048 0.000009 0.000001 0.000000 8 H -0.001332 0.002069 -0.000106 0.000146 9 H 0.000146 -0.000106 0.002069 -0.001332 10 H 0.000001 -0.000015 0.001593 0.000009 11 H 0.000000 0.000001 0.000009 -0.000048 12 H 0.000009 0.001593 -0.000015 0.000001 13 H 0.470728 -0.026041 0.000008 -0.000105 14 H -0.026041 0.474417 -0.000151 0.000008 15 H 0.000008 -0.000151 0.474417 -0.026041 16 H -0.000105 0.000008 -0.026041 0.470728 Mulliken atomic charges: 1 1 C -0.368255 2 C -0.343853 3 C -0.368255 4 C -0.368255 5 C -0.343853 6 C -0.368255 7 H 0.213747 8 H 0.239461 9 H 0.239461 10 H 0.206703 11 H 0.213747 12 H 0.206703 13 H 0.213747 14 H 0.206703 15 H 0.206703 16 H 0.213747 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052196 2 C -0.104391 3 C 0.052196 4 C 0.052196 5 C -0.104391 6 C 0.052196 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.0285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3787 Tot= 0.3787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0271 YY= -42.8050 ZZ= -36.9791 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9100 YY= -3.8680 ZZ= 1.9580 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2390 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4521 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.7362 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5337 YYYY= -427.5773 ZZZZ= -91.5366 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.0181 XXZZ= -72.5121 YYZZ= -76.9891 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.264812314971D+02 E-N=-9.906232961796D+02 KE= 2.308188523865D+02 Symmetry A1 KE= 7.409940861938D+01 Symmetry A2 KE= 3.948631612811D+01 Symmetry B1 KE= 4.080012343795D+01 Symmetry B2 KE= 7.643300420110D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.019589549 -0.036564076 0.007456172 2 6 -0.104814834 0.040437731 0.122243616 3 6 -0.012727155 0.038500104 -0.011490784 4 6 0.002572912 0.033619190 -0.025286494 5 6 0.133267916 -0.035513663 -0.092429992 6 6 -0.004289482 -0.041444990 -0.006339538 7 1 0.015045957 -0.013769968 -0.007356598 8 1 -0.043906917 0.019629930 0.061867355 9 1 0.066761595 -0.015674718 -0.037919835 10 1 -0.015019994 -0.002105010 0.001183654 11 1 -0.012186302 -0.005082534 0.017198088 12 1 0.001081768 -0.007241675 -0.013334926 13 1 0.016843136 0.005888442 -0.012318579 14 1 0.001725918 -0.000195653 -0.015113413 15 1 -0.014375844 0.004941012 -0.000594833 16 1 -0.010389123 0.014575876 0.012236108 ------------------------------------------------------------------- Cartesian Forces: Max 0.133267916 RMS 0.040135824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.101250818 RMS 0.036728804 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.00732 0.01780 0.01839 0.01840 0.03200 Eigenvalues --- 0.03253 0.03711 0.03861 0.04987 0.04987 Eigenvalues --- 0.05026 0.05066 0.05114 0.06021 0.07400 Eigenvalues --- 0.07570 0.07668 0.08139 0.08356 0.08820 Eigenvalues --- 0.08820 0.10057 0.10187 0.12547 0.15994 Eigenvalues --- 0.15999 0.17461 0.21947 0.34433 0.34436 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.38202 0.40613 Eigenvalues --- 0.41934 0.426341000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D36 D15 1 0.22592 0.22592 0.22143 0.22143 0.22143 D19 D37 D16 D38 D33 1 0.22143 0.21694 0.21694 0.19866 0.19866 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05457 0.05457 0.00000 0.05066 2 R2 0.00409 0.00409 0.00000 0.01780 3 R3 0.00301 0.00301 -0.03455 0.01839 4 R4 -0.05457 -0.05457 0.00000 0.01840 5 R5 0.00000 0.00000 -0.07025 0.03200 6 R6 0.57845 0.57845 0.00000 0.03253 7 R7 -0.00409 -0.00409 0.00000 0.03711 8 R8 -0.00301 -0.00301 0.07160 0.03861 9 R9 -0.05457 -0.05457 0.00000 0.04987 10 R10 -0.00301 -0.00301 0.00834 0.04987 11 R11 -0.00409 -0.00409 0.00000 0.05026 12 R12 0.05457 0.05457 0.00000 0.00732 13 R13 0.00000 0.00000 0.00000 0.05114 14 R14 0.00301 0.00301 0.00000 0.06021 15 R15 0.00409 0.00409 0.00000 0.07400 16 R16 -0.57845 -0.57845 0.00398 0.07570 17 A1 -0.02574 -0.02574 0.00000 0.07668 18 A2 -0.02439 -0.02439 0.00000 0.08139 19 A3 -0.02789 -0.02789 -0.00665 0.08356 20 A4 0.00000 0.00000 0.00000 0.08820 21 A5 -0.00952 -0.00952 0.00000 0.08820 22 A6 0.00952 0.00952 0.00000 0.10057 23 A7 -0.11263 -0.11263 -0.08475 0.10187 24 A8 0.02574 0.02574 0.00000 0.12547 25 A9 0.02439 0.02439 0.00000 0.15994 26 A10 -0.04002 -0.04002 0.00000 0.15999 27 A11 0.00000 0.00000 0.00000 0.17461 28 A12 0.02789 0.02789 0.06531 0.21947 29 A13 -0.11263 -0.11263 0.00000 0.34433 30 A14 0.00000 0.00000 -0.01098 0.34436 31 A15 -0.04002 -0.04002 -0.00755 0.34436 32 A16 0.02439 0.02439 -0.00573 0.34436 33 A17 0.02574 0.02574 0.00000 0.34440 34 A18 0.02789 0.02789 -0.01265 0.34441 35 A19 0.00000 0.00000 -0.00015 0.34441 36 A20 0.00952 0.00952 -0.00408 0.34441 37 A21 -0.00952 -0.00952 -0.03060 0.34598 38 A22 -0.02439 -0.02439 0.00000 0.34598 39 A23 -0.02574 -0.02574 0.00000 0.38202 40 A24 -0.02789 -0.02789 0.00000 0.40613 41 A25 0.11263 0.11263 0.00000 0.41934 42 A26 0.04002 0.04002 -0.07432 0.42634 43 A27 0.00000 0.00000 0.000001000.00000 44 A28 0.11263 0.11263 0.000001000.00000 45 A29 0.00000 0.00000 0.000001000.00000 46 A30 0.04002 0.04002 0.000001000.00000 47 D1 0.16849 0.16849 0.000001000.00000 48 D2 0.16842 0.16842 0.000001000.00000 49 D3 -0.00455 -0.00455 0.000001000.00000 50 D4 -0.00461 -0.00461 0.000001000.00000 51 D5 0.05535 0.05535 0.000001000.00000 52 D6 0.16849 0.16849 0.000001000.00000 53 D7 -0.00455 -0.00455 0.000001000.00000 54 D8 0.05528 0.05528 0.000001000.00000 55 D9 0.16842 0.16842 0.000001000.00000 56 D10 -0.00461 -0.00461 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01552 -0.01552 0.000001000.00000 59 D13 -0.00718 -0.00718 0.000001000.00000 60 D14 0.00718 0.00718 0.000001000.00000 61 D15 -0.00835 -0.00835 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01552 0.01552 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00835 0.00835 0.000001000.00000 66 D20 -0.05535 -0.05535 0.000001000.00000 67 D21 -0.05528 -0.05528 0.000001000.00000 68 D22 0.00455 0.00455 0.000001000.00000 69 D23 0.00461 0.00461 0.000001000.00000 70 D24 -0.16849 -0.16849 0.000001000.00000 71 D25 -0.16842 -0.16842 0.000001000.00000 72 D26 0.00455 0.00455 0.000001000.00000 73 D27 -0.16849 -0.16849 0.000001000.00000 74 D28 0.00461 0.00461 0.000001000.00000 75 D29 -0.16842 -0.16842 0.000001000.00000 76 D30 0.05535 0.05535 0.000001000.00000 77 D31 0.05528 0.05528 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01552 -0.01552 0.000001000.00000 80 D34 -0.00718 -0.00718 0.000001000.00000 81 D35 0.00718 0.00718 0.000001000.00000 82 D36 -0.00835 -0.00835 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01552 0.01552 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00835 0.00835 0.000001000.00000 87 D41 -0.05535 -0.05535 0.000001000.00000 88 D42 -0.05528 -0.05528 0.000001000.00000 RFO step: Lambda0=5.065838314D-02 Lambda=-1.27215231D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.05351300 RMS(Int)= 0.00130650 Iteration 2 RMS(Cart)= 0.00168603 RMS(Int)= 0.00026936 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00026935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026935 ClnCor: largest displacement from symmetrization is 8.23D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68124 -0.07432 0.00000 -0.02523 -0.02523 2.65602 R2 2.06601 -0.01451 0.00000 -0.00578 -0.00578 2.06023 R3 2.06592 -0.01329 0.00000 -0.00529 -0.00529 2.06063 R4 2.68124 -0.07432 0.00000 -0.02523 -0.02523 2.65602 R5 2.06333 -0.04328 0.00000 -0.01719 -0.01719 2.04615 R6 4.63944 0.10125 0.00000 0.11472 0.11474 4.75418 R7 2.06601 -0.01451 0.00000 -0.00578 -0.00578 2.06023 R8 2.06592 -0.01329 0.00000 -0.00529 -0.00529 2.06063 R9 2.68124 -0.07432 0.00000 -0.02523 -0.02523 2.65602 R10 2.06592 -0.01329 0.00000 -0.00529 -0.00529 2.06063 R11 2.06601 -0.01451 0.00000 -0.00578 -0.00578 2.06023 R12 2.68124 -0.07432 0.00000 -0.02523 -0.02523 2.65602 R13 2.06333 -0.04328 0.00000 -0.01719 -0.01719 2.04615 R14 2.06592 -0.01329 0.00000 -0.00529 -0.00529 2.06063 R15 2.06601 -0.01451 0.00000 -0.00578 -0.00578 2.06023 R16 4.63944 0.10125 0.00000 0.11474 0.11474 4.75418 A1 2.10955 -0.00611 0.00000 -0.00455 -0.00497 2.10458 A2 2.08286 -0.00966 0.00000 -0.00659 -0.00596 2.07690 A3 1.97354 0.01238 0.00000 0.00671 0.00656 1.98010 A4 2.18585 0.06013 0.00000 0.02754 0.02763 2.21348 A5 2.04863 -0.03020 0.00000 -0.01390 -0.01407 2.03456 A6 2.04863 -0.03020 0.00000 -0.01390 -0.01407 2.03456 A7 1.40865 0.04590 0.00000 0.03926 0.03875 1.44740 A8 2.10955 -0.00611 0.00000 -0.00456 -0.00497 2.10458 A9 2.08286 -0.00966 0.00000 -0.00659 -0.00596 2.07690 A10 1.81132 0.01331 0.00000 0.01034 0.01065 1.82197 A11 1.95549 -0.05514 0.00000 -0.04231 -0.04226 1.91323 A12 1.97354 0.01238 0.00000 0.00671 0.00656 1.98010 A13 1.40865 0.04590 0.00000 0.03926 0.03875 1.44740 A14 1.95549 -0.05514 0.00000 -0.04231 -0.04226 1.91323 A15 1.81132 0.01331 0.00000 0.01034 0.01065 1.82197 A16 2.08286 -0.00966 0.00000 -0.00659 -0.00596 2.07690 A17 2.10955 -0.00611 0.00000 -0.00456 -0.00497 2.10458 A18 1.97354 0.01238 0.00000 0.00671 0.00656 1.98010 A19 2.18585 0.06013 0.00000 0.02754 0.02763 2.21348 A20 2.04863 -0.03020 0.00000 -0.01390 -0.01407 2.03456 A21 2.04863 -0.03020 0.00000 -0.01390 -0.01407 2.03456 A22 2.08286 -0.00966 0.00000 -0.00659 -0.00596 2.07690 A23 2.10955 -0.00611 0.00000 -0.00455 -0.00497 2.10458 A24 1.97354 0.01238 0.00000 0.00671 0.00656 1.98010 A25 1.40865 0.04590 0.00000 0.03926 0.03875 1.44740 A26 1.81132 0.01331 0.00000 0.01034 0.01065 1.82197 A27 1.95549 -0.05514 0.00000 -0.04231 -0.04226 1.91323 A28 1.40865 0.04590 0.00000 0.03926 0.03875 1.44740 A29 1.95549 -0.05514 0.00000 -0.04231 -0.04226 1.91323 A30 1.81132 0.01331 0.00000 0.01034 0.01065 1.82197 D1 -2.63577 -0.02903 0.00000 -0.03582 -0.03605 -2.67182 D2 0.51942 -0.00471 0.00000 -0.01168 -0.01178 0.50765 D3 -0.03012 -0.03254 0.00000 -0.04319 -0.04322 -0.07333 D4 3.12508 -0.00822 0.00000 -0.01905 -0.01894 3.10614 D5 -1.89214 0.07140 0.00000 0.07080 0.07094 -1.82120 D6 2.63577 0.02903 0.00000 0.03582 0.03605 2.67182 D7 0.03012 0.03254 0.00000 0.04319 0.04322 0.07333 D8 1.23585 0.04708 0.00000 0.04666 0.04667 1.28252 D9 -0.51942 0.00471 0.00000 0.01167 0.01178 -0.50765 D10 -3.12508 0.00822 0.00000 0.01905 0.01894 -3.10614 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.05942 0.00498 0.00000 0.00621 0.00564 2.06506 D13 -2.08884 -0.00173 0.00000 -0.00223 -0.00265 -2.09149 D14 2.08884 0.00173 0.00000 0.00223 0.00265 2.09149 D15 -2.13493 0.00671 0.00000 0.00844 0.00829 -2.12664 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.05942 -0.00498 0.00000 -0.00621 -0.00564 -2.06506 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.13493 -0.00671 0.00000 -0.00844 -0.00829 2.12664 D20 1.89214 -0.07140 0.00000 -0.07080 -0.07094 1.82120 D21 -1.23585 -0.04708 0.00000 -0.04666 -0.04667 -1.28252 D22 -0.03012 -0.03254 0.00000 -0.04319 -0.04322 -0.07333 D23 3.12508 -0.00822 0.00000 -0.01905 -0.01894 3.10614 D24 -2.63577 -0.02903 0.00000 -0.03582 -0.03605 -2.67182 D25 0.51942 -0.00471 0.00000 -0.01167 -0.01178 0.50765 D26 0.03012 0.03254 0.00000 0.04319 0.04322 0.07333 D27 2.63577 0.02903 0.00000 0.03582 0.03605 2.67182 D28 -3.12508 0.00822 0.00000 0.01905 0.01894 -3.10614 D29 -0.51942 0.00471 0.00000 0.01168 0.01178 -0.50765 D30 1.89214 -0.07140 0.00000 -0.07081 -0.07094 1.82120 D31 -1.23585 -0.04708 0.00000 -0.04666 -0.04667 -1.28252 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.05942 -0.00498 0.00000 -0.00621 -0.00564 -2.06506 D34 2.08884 0.00173 0.00000 0.00223 0.00265 2.09149 D35 -2.08884 -0.00173 0.00000 -0.00223 -0.00265 -2.09149 D36 2.13493 -0.00671 0.00000 -0.00844 -0.00829 2.12664 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.05942 0.00498 0.00000 0.00621 0.00564 2.06506 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.13493 0.00671 0.00000 0.00844 0.00829 -2.12664 D41 -1.89214 0.07140 0.00000 0.07081 0.07094 -1.82120 D42 1.23585 0.04708 0.00000 0.04666 0.04667 1.28252 Item Value Threshold Converged? Maximum Force 0.101251 0.000450 NO RMS Force 0.036729 0.000300 NO Maximum Displacement 0.217368 0.001800 NO RMS Displacement 0.053935 0.001200 NO Predicted change in Energy=-9.235537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762127 2.809930 0.076544 2 6 0 -1.162711 1.484411 -0.164231 3 6 0 -0.984074 0.382162 0.689337 4 6 0 0.834019 -0.197832 -0.949995 5 6 0 0.405356 0.984178 -1.578120 6 6 0 1.055966 2.229935 -1.562788 7 1 0 -1.290794 3.642333 -0.388439 8 1 0 -1.628516 1.285440 -1.121224 9 1 0 -0.541512 0.938672 -2.101350 10 1 0 2.028109 2.312631 -1.075803 11 1 0 0.918935 2.937402 -2.380900 12 1 0 -0.319190 3.061449 1.040701 13 1 0 -1.666481 -0.467116 0.648827 14 1 0 -0.549435 0.542923 1.676402 15 1 0 1.797864 -0.205895 -0.440102 16 1 0 0.543248 -1.172047 -1.343633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405504 0.000000 3 C 2.513728 1.405504 0.000000 4 C 3.556417 2.726591 2.515804 0.000000 5 C 2.726591 2.169827 2.726591 1.405504 0.000000 6 C 2.515804 2.726591 3.556417 2.513728 1.405504 7 H 1.090226 2.173316 3.447375 4.424596 3.370172 8 H 2.123522 1.082774 2.123522 2.879843 2.106217 9 H 2.879843 2.106217 2.879843 2.123522 1.082774 10 H 3.059514 3.420270 3.989446 2.782823 2.156487 11 H 2.980142 3.370172 4.424596 3.447375 2.173316 12 H 1.090437 2.156487 2.782823 3.989446 3.420270 13 H 3.447375 2.173316 1.090226 2.980142 3.370172 14 H 2.782823 2.156487 1.090437 3.059514 3.420270 15 H 3.989446 3.420270 3.059514 1.090437 2.156487 16 H 4.424596 3.370172 2.980142 1.090226 2.173316 6 7 8 9 10 6 C 0.000000 7 H 2.980142 0.000000 8 H 2.879843 2.491180 0.000000 9 H 2.123522 3.287137 1.504152 0.000000 10 H 1.090437 3.640837 3.798433 3.089088 0.000000 11 H 1.090226 3.057733 3.287137 2.491180 1.823151 12 H 3.059514 1.823151 3.089088 3.798433 3.248097 13 H 4.424596 4.254954 2.491180 3.287137 4.934708 14 H 3.989446 3.797305 3.089088 3.798433 4.165362 15 H 2.782823 4.934708 3.798433 3.089088 2.607701 16 H 3.447375 5.239691 3.287137 2.491180 3.797305 11 12 13 14 15 11 H 0.000000 12 H 3.640837 0.000000 13 H 5.239691 3.797305 0.000000 14 H 4.934708 2.607701 1.823151 0.000000 15 H 3.797305 4.165362 3.640837 3.248097 0.000000 16 H 4.254954 4.934708 3.057733 3.640837 1.823151 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256864 1.257902 0.191623 2 6 0 0.000000 1.084914 -0.413198 3 6 0 -1.256864 1.257902 0.191623 4 6 0 -1.256864 -1.257902 0.191623 5 6 0 0.000000 -1.084914 -0.413198 6 6 0 1.256864 -1.257902 0.191623 7 1 0 2.127477 1.528866 -0.406044 8 1 0 0.000000 0.752076 -1.443547 9 1 0 0.000000 -0.752076 -1.443547 10 1 0 1.303850 -1.624048 1.217675 11 1 0 2.127477 -1.528866 -0.406044 12 1 0 1.303850 1.624048 1.217675 13 1 0 -2.127477 1.528866 -0.406044 14 1 0 -1.303850 1.624048 1.217675 15 1 0 -1.303850 -1.624048 1.217675 16 1 0 -2.127477 -1.528866 -0.406044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2964763 3.5565879 2.2330150 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0535432921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.486101247 A.U. after 11 cycles Convg = 0.2917D-08 -V/T = 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.010716216 -0.030057993 0.007289903 2 6 -0.064520038 0.025312516 0.076914802 3 6 -0.005108938 0.031277113 -0.008191696 4 6 0.002934214 0.028711246 -0.015444017 5 6 0.083744112 -0.021985613 -0.056771490 6 6 -0.002673063 -0.032623860 0.000037582 7 1 0.014190946 -0.011849156 -0.007716105 8 1 -0.020192937 0.009186569 0.029081736 9 1 0.031348901 -0.007255926 -0.017392326 10 1 -0.012611849 -0.000685022 0.000757266 11 1 -0.011846806 -0.003542785 0.015761523 12 1 0.001046182 -0.005042106 -0.011557860 13 1 0.015658387 0.004202414 -0.011767683 14 1 0.001392251 -0.001256633 -0.012513351 15 1 -0.012265780 0.003100451 -0.000198226 16 1 -0.010379366 0.012508785 0.011709944 ------------------------------------------------------------------- Cartesian Forces: Max 0.083744112 RMS 0.025267829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050853842 RMS 0.020259815 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- 0.00687 0.01804 0.01844 0.02026 0.03186 Eigenvalues --- 0.03348 0.04012 0.05081 0.05178 0.05247 Eigenvalues --- 0.05252 0.05356 0.06036 0.07071 0.07340 Eigenvalues --- 0.07734 0.07784 0.07987 0.08390 0.08496 Eigenvalues --- 0.08596 0.10176 0.12276 0.15985 0.15989 Eigenvalues --- 0.16723 0.17642 0.32948 0.34423 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34440 0.34441 Eigenvalues --- 0.34441 0.34598 0.38422 0.40673 0.40716 Eigenvalues --- 0.42031 0.633941000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D19 1 0.22507 0.22507 0.22092 0.22092 0.22092 D36 D37 D16 D38 D12 1 0.22092 0.21678 0.21678 0.20206 0.20206 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05460 0.05460 0.00000 0.05081 2 R2 0.00409 0.00409 0.00000 0.01804 3 R3 0.00301 0.00301 0.00000 0.01844 4 R4 -0.05460 -0.05460 0.00277 0.02026 5 R5 0.00000 0.00000 0.00000 0.03186 6 R6 0.57936 0.57936 -0.01453 0.03348 7 R7 -0.00409 -0.00409 0.00000 0.04012 8 R8 -0.00301 -0.00301 0.00000 0.00687 9 R9 -0.05460 -0.05460 0.01408 0.05178 10 R10 -0.00301 -0.00301 0.00000 0.05247 11 R11 -0.00409 -0.00409 0.00000 0.05252 12 R12 0.05460 0.05460 0.00000 0.05356 13 R13 0.00000 0.00000 0.00000 0.06036 14 R14 0.00301 0.00301 0.00541 0.07071 15 R15 0.00409 0.00409 0.00000 0.07340 16 R16 -0.57936 -0.57936 -0.00358 0.07734 17 A1 -0.02904 -0.02904 0.00000 0.07784 18 A2 -0.02301 -0.02301 0.00000 0.07987 19 A3 -0.02782 -0.02782 0.01102 0.08390 20 A4 0.00000 0.00000 0.00000 0.08496 21 A5 -0.00942 -0.00942 0.00000 0.08596 22 A6 0.00942 0.00942 0.00000 0.10176 23 A7 -0.11245 -0.11245 0.00000 0.12276 24 A8 0.02904 0.02904 0.00000 0.15985 25 A9 0.02301 0.02301 0.00000 0.15989 26 A10 -0.04173 -0.04173 -0.02390 0.16723 27 A11 0.00045 0.00045 0.00000 0.17642 28 A12 0.02782 0.02782 0.00487 0.32948 29 A13 -0.11245 -0.11245 -0.01603 0.34423 30 A14 0.00045 0.00045 0.00000 0.34433 31 A15 -0.04173 -0.04173 0.00000 0.34436 32 A16 0.02301 0.02301 0.00000 0.34436 33 A17 0.02904 0.02904 -0.00272 0.34440 34 A18 0.02782 0.02782 0.00000 0.34440 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00942 0.00942 0.00000 0.34441 37 A21 -0.00942 -0.00942 0.00000 0.34598 38 A22 -0.02301 -0.02301 0.00000 0.38422 39 A23 -0.02904 -0.02904 -0.01985 0.40673 40 A24 -0.02782 -0.02782 0.00000 0.40716 41 A25 0.11245 0.11245 0.00000 0.42031 42 A26 0.04173 0.04173 0.08483 0.63394 43 A27 -0.00045 -0.00045 0.000001000.00000 44 A28 0.11245 0.11245 0.000001000.00000 45 A29 -0.00045 -0.00045 0.000001000.00000 46 A30 0.04173 0.04173 0.000001000.00000 47 D1 0.16784 0.16784 0.000001000.00000 48 D2 0.16766 0.16766 0.000001000.00000 49 D3 -0.00475 -0.00475 0.000001000.00000 50 D4 -0.00492 -0.00492 0.000001000.00000 51 D5 0.05453 0.05453 0.000001000.00000 52 D6 0.16784 0.16784 0.000001000.00000 53 D7 -0.00475 -0.00475 0.000001000.00000 54 D8 0.05435 0.05435 0.000001000.00000 55 D9 0.16766 0.16766 0.000001000.00000 56 D10 -0.00492 -0.00492 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01354 -0.01354 0.000001000.00000 59 D13 -0.00454 -0.00454 0.000001000.00000 60 D14 0.00454 0.00454 0.000001000.00000 61 D15 -0.00901 -0.00901 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01354 0.01354 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00901 0.00901 0.000001000.00000 66 D20 -0.05453 -0.05453 0.000001000.00000 67 D21 -0.05435 -0.05435 0.000001000.00000 68 D22 0.00475 0.00475 0.000001000.00000 69 D23 0.00492 0.00492 0.000001000.00000 70 D24 -0.16784 -0.16784 0.000001000.00000 71 D25 -0.16766 -0.16766 0.000001000.00000 72 D26 0.00475 0.00475 0.000001000.00000 73 D27 -0.16784 -0.16784 0.000001000.00000 74 D28 0.00492 0.00492 0.000001000.00000 75 D29 -0.16766 -0.16766 0.000001000.00000 76 D30 0.05453 0.05453 0.000001000.00000 77 D31 0.05435 0.05435 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01354 -0.01354 0.000001000.00000 80 D34 -0.00454 -0.00454 0.000001000.00000 81 D35 0.00454 0.00454 0.000001000.00000 82 D36 -0.00901 -0.00901 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01354 0.01354 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00901 0.00901 0.000001000.00000 87 D41 -0.05453 -0.05453 0.000001000.00000 88 D42 -0.05435 -0.05435 0.000001000.00000 RFO step: Lambda0=5.081407699D-02 Lambda=-2.36966504D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.03794107 RMS(Int)= 0.00115740 Iteration 2 RMS(Cart)= 0.00122445 RMS(Int)= 0.00048296 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00048296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048296 ClnCor: largest displacement from symmetrization is 1.36D-04 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65602 -0.05085 0.00000 -0.03241 -0.03240 2.62362 R2 2.06023 -0.01264 0.00000 -0.01339 -0.01339 2.04684 R3 2.06063 -0.01096 0.00000 -0.01095 -0.01095 2.04968 R4 2.65602 -0.05085 0.00000 -0.03238 -0.03240 2.62362 R5 2.04615 -0.01870 0.00000 0.00032 0.00032 2.04647 R6 4.75418 0.04722 0.00000 -0.00896 -0.00869 4.74549 R7 2.06023 -0.01264 0.00000 -0.01339 -0.01339 2.04684 R8 2.06063 -0.01096 0.00000 -0.01095 -0.01095 2.04968 R9 2.65602 -0.05085 0.00000 -0.03238 -0.03240 2.62362 R10 2.06063 -0.01096 0.00000 -0.01095 -0.01095 2.04968 R11 2.06023 -0.01264 0.00000 -0.01339 -0.01339 2.04684 R12 2.65602 -0.05085 0.00000 -0.03241 -0.03240 2.62362 R13 2.04615 -0.01870 0.00000 0.00032 0.00032 2.04647 R14 2.06063 -0.01096 0.00000 -0.01095 -0.01095 2.04968 R15 2.06023 -0.01264 0.00000 -0.01339 -0.01339 2.04684 R16 4.75418 0.04722 0.00000 -0.00869 -0.00869 4.74549 A1 2.10458 -0.00339 0.00000 0.00162 0.00167 2.10625 A2 2.07690 -0.00354 0.00000 0.00333 0.00339 2.08029 A3 1.98010 0.00801 0.00000 0.01400 0.01311 1.99321 A4 2.21348 0.02008 0.00000 -0.02976 -0.03067 2.18281 A5 2.03456 -0.01030 0.00000 0.01382 0.01327 2.04783 A6 2.03456 -0.01030 0.00000 0.01381 0.01327 2.04783 A7 1.44740 0.02238 0.00000 0.02978 0.03107 1.47847 A8 2.10458 -0.00339 0.00000 0.00160 0.00167 2.10625 A9 2.07690 -0.00354 0.00000 0.00332 0.00339 2.08029 A10 1.82197 0.00437 0.00000 -0.03098 -0.03185 1.79012 A11 1.91323 -0.03022 0.00000 -0.03554 -0.03603 1.87719 A12 1.98010 0.00801 0.00000 0.01398 0.01311 1.99321 A13 1.44740 0.02238 0.00000 0.02978 0.03107 1.47847 A14 1.91323 -0.03022 0.00000 -0.03554 -0.03603 1.87719 A15 1.82197 0.00437 0.00000 -0.03098 -0.03185 1.79012 A16 2.07690 -0.00354 0.00000 0.00332 0.00339 2.08029 A17 2.10458 -0.00339 0.00000 0.00160 0.00167 2.10625 A18 1.98010 0.00801 0.00000 0.01398 0.01311 1.99321 A19 2.21348 0.02008 0.00000 -0.02976 -0.03067 2.18281 A20 2.03456 -0.01030 0.00000 0.01381 0.01327 2.04783 A21 2.03456 -0.01030 0.00000 0.01382 0.01327 2.04783 A22 2.07690 -0.00354 0.00000 0.00333 0.00339 2.08029 A23 2.10458 -0.00339 0.00000 0.00162 0.00167 2.10625 A24 1.98010 0.00801 0.00000 0.01400 0.01311 1.99321 A25 1.44740 0.02238 0.00000 0.02973 0.03107 1.47847 A26 1.82197 0.00437 0.00000 -0.03100 -0.03185 1.79012 A27 1.91323 -0.03022 0.00000 -0.03554 -0.03603 1.87719 A28 1.44740 0.02238 0.00000 0.02973 0.03107 1.47847 A29 1.91323 -0.03022 0.00000 -0.03554 -0.03603 1.87719 A30 1.82197 0.00437 0.00000 -0.03100 -0.03185 1.79012 D1 -2.67182 -0.02245 0.00000 -0.09065 -0.09024 -2.76206 D2 0.50765 -0.00519 0.00000 -0.02092 -0.02087 0.48678 D3 -0.07333 -0.01782 0.00000 -0.04747 -0.04733 -0.12066 D4 3.10614 -0.00055 0.00000 0.02226 0.02205 3.12818 D5 -1.82120 0.04045 0.00000 0.07179 0.07134 -1.74986 D6 2.67182 0.02245 0.00000 0.09057 0.09024 2.76206 D7 0.07333 0.01782 0.00000 0.04747 0.04733 0.12066 D8 1.28252 0.02319 0.00000 0.00207 0.00196 1.28448 D9 -0.50765 0.00519 0.00000 0.02084 0.02087 -0.48678 D10 -3.10614 0.00055 0.00000 -0.02225 -0.02205 -3.12818 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06506 0.00226 0.00000 0.01177 0.01148 2.07654 D13 -2.09149 -0.00155 0.00000 -0.00822 -0.00794 -2.09943 D14 2.09149 0.00155 0.00000 0.00822 0.00794 2.09943 D15 -2.12664 0.00381 0.00000 0.01999 0.01942 -2.10721 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.06506 -0.00226 0.00000 -0.01177 -0.01148 -2.07654 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.12664 -0.00381 0.00000 -0.01999 -0.01942 2.10721 D20 1.82120 -0.04045 0.00000 -0.07179 -0.07134 1.74986 D21 -1.28252 -0.02319 0.00000 -0.00207 -0.00196 -1.28448 D22 -0.07333 -0.01782 0.00000 -0.04747 -0.04733 -0.12066 D23 3.10614 -0.00055 0.00000 0.02225 0.02205 3.12818 D24 -2.67182 -0.02245 0.00000 -0.09057 -0.09024 -2.76206 D25 0.50765 -0.00519 0.00000 -0.02084 -0.02087 0.48678 D26 0.07333 0.01782 0.00000 0.04747 0.04733 0.12066 D27 2.67182 0.02245 0.00000 0.09065 0.09024 2.76206 D28 -3.10614 0.00055 0.00000 -0.02226 -0.02205 -3.12818 D29 -0.50765 0.00519 0.00000 0.02092 0.02087 -0.48678 D30 1.82120 -0.04045 0.00000 -0.07182 -0.07134 1.74986 D31 -1.28252 -0.02319 0.00000 -0.00209 -0.00196 -1.28448 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.06506 -0.00226 0.00000 -0.01177 -0.01148 -2.07654 D34 2.09149 0.00155 0.00000 0.00822 0.00794 2.09943 D35 -2.09149 -0.00155 0.00000 -0.00822 -0.00794 -2.09943 D36 2.12664 -0.00381 0.00000 -0.01999 -0.01942 2.10721 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.06506 0.00226 0.00000 0.01177 0.01148 2.07654 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.12664 0.00381 0.00000 0.01999 0.01942 -2.10721 D41 -1.82120 0.04045 0.00000 0.07182 0.07134 -1.74986 D42 1.28252 0.02319 0.00000 0.00209 0.00196 1.28448 Item Value Threshold Converged? Maximum Force 0.050854 0.000450 NO RMS Force 0.020260 0.000300 NO Maximum Displacement 0.119724 0.001800 NO RMS Displacement 0.038495 0.001200 NO Predicted change in Energy=-3.023505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764111 2.784999 0.079636 2 6 0 -1.210509 1.491320 -0.154169 3 6 0 -0.981643 0.405535 0.680236 4 6 0 0.833128 -0.173399 -0.956100 5 6 0 0.419261 0.971403 -1.623695 6 6 0 1.050659 2.206064 -1.556700 7 1 0 -1.247622 3.630562 -0.394113 8 1 0 -1.691872 1.295508 -1.104285 9 1 0 -0.519385 0.921470 -2.161488 10 1 0 1.998750 2.287852 -1.036234 11 1 0 0.907748 2.942972 -2.337559 12 1 0 -0.288874 3.017633 1.026462 13 1 0 -1.622219 -0.466961 0.640144 14 1 0 -0.512731 0.568973 1.644529 15 1 0 1.774892 -0.160808 -0.418167 16 1 0 0.533151 -1.154552 -1.303303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388359 0.000000 3 C 2.463714 1.388359 0.000000 4 C 3.517960 2.755147 2.511206 0.000000 5 C 2.755147 2.255209 2.755147 1.388359 0.000000 6 C 2.511206 2.755147 3.517960 2.463714 1.388359 7 H 1.083142 2.152976 3.409658 4.372124 3.370682 8 H 2.116835 1.082946 2.116835 2.924939 2.198115 9 H 2.924939 2.198115 2.924939 2.116835 1.082946 10 H 3.020881 3.422257 3.920730 2.724491 2.138442 11 H 2.943280 3.370682 4.372124 3.409658 2.152976 12 H 1.084643 2.138442 2.724491 3.920730 3.422257 13 H 3.409658 2.152976 1.083142 2.943280 3.370682 14 H 2.724491 2.138442 1.084643 3.020881 3.422257 15 H 3.920730 3.422257 3.020881 1.084643 2.138442 16 H 4.372124 3.370682 2.943280 1.083142 2.152976 6 7 8 9 10 6 C 0.000000 7 H 2.943280 0.000000 8 H 2.924939 2.480762 0.000000 9 H 2.116835 3.315588 1.622439 0.000000 10 H 1.084643 3.571291 3.822311 3.078019 0.000000 11 H 1.083142 2.982513 3.315588 2.480762 1.820141 12 H 3.020881 1.820141 3.078019 3.822311 3.165520 13 H 4.372124 4.242606 2.480762 3.315588 4.848778 14 H 3.920730 3.750926 3.078019 3.822311 4.055683 15 H 2.724491 4.848778 3.822311 3.078019 2.535361 16 H 3.409658 5.186047 3.315588 2.480762 3.750926 11 12 13 14 15 11 H 0.000000 12 H 3.571291 0.000000 13 H 5.186047 3.750926 0.000000 14 H 4.848778 2.535361 1.820141 0.000000 15 H 3.750926 4.055683 3.571291 3.165520 0.000000 16 H 4.242606 4.848778 2.982513 3.571291 1.820141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.231857 1.255603 0.195812 2 6 0 0.000000 1.127605 -0.431631 3 6 0 -1.231857 1.255603 0.195812 4 6 0 -1.231857 -1.255603 0.195812 5 6 0 0.000000 -1.127605 -0.431631 6 6 0 1.231857 -1.255603 0.195812 7 1 0 2.121303 1.491256 -0.375633 8 1 0 0.000000 0.811219 -1.467330 9 1 0 0.000000 -0.811219 -1.467330 10 1 0 1.267680 -1.582760 1.229318 11 1 0 2.121303 -1.491256 -0.375633 12 1 0 1.267680 1.582760 1.229318 13 1 0 -2.121303 1.491256 -0.375633 14 1 0 -1.267680 1.582760 1.229318 15 1 0 -1.267680 -1.582760 1.229318 16 1 0 -2.121303 -1.491256 -0.375633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4035070 3.5122628 2.2557777 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9908200178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.518062529 A.U. after 10 cycles Convg = 0.6150D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005343344 -0.017189089 0.001368029 2 6 -0.047204544 0.018540702 0.056357678 3 6 -0.002269551 0.016433544 -0.007118663 4 6 -0.001127568 0.016069237 -0.008148361 5 6 0.061356376 -0.016091597 -0.041529147 6 6 -0.004201362 -0.017553395 0.000338331 7 1 0.010842053 -0.007708181 -0.007208799 8 1 -0.015277473 0.007250573 0.023192027 9 1 0.024938125 -0.005578709 -0.013069431 10 1 -0.008743226 -0.000150225 0.000984720 11 1 -0.009840184 -0.001110287 0.011439887 12 1 0.001266440 -0.003343434 -0.008040760 13 1 0.011677306 0.001428218 -0.009514918 14 1 0.001470773 -0.001108340 -0.008604920 15 1 -0.008538893 0.002084869 0.000420560 16 1 -0.009004931 0.008026112 0.009133768 ------------------------------------------------------------------- Cartesian Forces: Max 0.061356376 RMS 0.018069968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032072179 RMS 0.014444181 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- 0.00659 0.01092 0.01814 0.01882 0.02303 Eigenvalues --- 0.03263 0.04113 0.05045 0.05055 0.05434 Eigenvalues --- 0.05454 0.05583 0.06047 0.07365 0.07479 Eigenvalues --- 0.07751 0.07905 0.07909 0.08136 0.08346 Eigenvalues --- 0.08449 0.10203 0.12224 0.15555 0.15904 Eigenvalues --- 0.15908 0.17493 0.32842 0.34433 0.34433 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34482 0.34598 0.38507 0.40331 0.40621 Eigenvalues --- 0.42091 0.605141000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.22461 0.22461 0.22121 0.22121 0.22121 D15 D37 D16 D33 D17 1 0.22121 0.21781 0.21781 0.20414 0.20414 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05436 0.05436 0.00000 0.05045 2 R2 0.00409 0.00409 -0.02176 0.01092 3 R3 0.00301 0.00301 0.00000 0.01814 4 R4 -0.05436 -0.05436 0.00000 0.01882 5 R5 0.00000 0.00000 0.00851 0.02303 6 R6 0.57775 0.57775 0.00000 0.03263 7 R7 -0.00409 -0.00409 0.00000 0.04113 8 R8 -0.00301 -0.00301 0.00000 0.00659 9 R9 -0.05436 -0.05436 0.01026 0.05055 10 R10 -0.00301 -0.00301 0.00000 0.05434 11 R11 -0.00409 -0.00409 0.00000 0.05454 12 R12 0.05436 0.05436 0.00000 0.05583 13 R13 0.00000 0.00000 0.00000 0.06047 14 R14 0.00301 0.00301 0.00000 0.07365 15 R15 0.00409 0.00409 0.00291 0.07479 16 R16 -0.57775 -0.57775 -0.00625 0.07751 17 A1 -0.02741 -0.02741 0.00000 0.07905 18 A2 -0.02071 -0.02071 0.00000 0.07909 19 A3 -0.02571 -0.02571 0.00577 0.08136 20 A4 0.00000 0.00000 0.00000 0.08346 21 A5 -0.00937 -0.00937 0.00000 0.08449 22 A6 0.00937 0.00937 0.00000 0.10203 23 A7 -0.11250 -0.11250 0.00000 0.12224 24 A8 0.02741 0.02741 -0.01815 0.15555 25 A9 0.02071 0.02071 0.00000 0.15904 26 A10 -0.03986 -0.03986 0.00000 0.15908 27 A11 -0.00085 -0.00085 0.00000 0.17493 28 A12 0.02571 0.02571 0.00421 0.32842 29 A13 -0.11250 -0.11250 -0.00318 0.34433 30 A14 -0.00085 -0.00085 0.00000 0.34433 31 A15 -0.03986 -0.03986 0.00000 0.34436 32 A16 0.02071 0.02071 0.00000 0.34436 33 A17 0.02741 0.02741 0.00000 0.34440 34 A18 0.02571 0.02571 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00937 0.00937 -0.00942 0.34482 37 A21 -0.00937 -0.00937 0.00000 0.34598 38 A22 -0.02071 -0.02071 0.00000 0.38507 39 A23 -0.02741 -0.02741 -0.00499 0.40331 40 A24 -0.02571 -0.02571 0.00000 0.40621 41 A25 0.11250 0.11250 0.00000 0.42091 42 A26 0.03986 0.03986 0.05820 0.60514 43 A27 0.00085 0.00085 0.000001000.00000 44 A28 0.11250 0.11250 0.000001000.00000 45 A29 0.00085 0.00085 0.000001000.00000 46 A30 0.03986 0.03986 0.000001000.00000 47 D1 0.16918 0.16918 0.000001000.00000 48 D2 0.16866 0.16866 0.000001000.00000 49 D3 -0.00443 -0.00443 0.000001000.00000 50 D4 -0.00495 -0.00495 0.000001000.00000 51 D5 0.05754 0.05754 0.000001000.00000 52 D6 0.16918 0.16918 0.000001000.00000 53 D7 -0.00443 -0.00443 0.000001000.00000 54 D8 0.05702 0.05702 0.000001000.00000 55 D9 0.16866 0.16866 0.000001000.00000 56 D10 -0.00495 -0.00495 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01320 -0.01320 0.000001000.00000 59 D13 -0.00422 -0.00422 0.000001000.00000 60 D14 0.00422 0.00422 0.000001000.00000 61 D15 -0.00898 -0.00898 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01320 0.01320 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00898 0.00898 0.000001000.00000 66 D20 -0.05754 -0.05754 0.000001000.00000 67 D21 -0.05702 -0.05702 0.000001000.00000 68 D22 0.00443 0.00443 0.000001000.00000 69 D23 0.00495 0.00495 0.000001000.00000 70 D24 -0.16918 -0.16918 0.000001000.00000 71 D25 -0.16866 -0.16866 0.000001000.00000 72 D26 0.00443 0.00443 0.000001000.00000 73 D27 -0.16918 -0.16918 0.000001000.00000 74 D28 0.00495 0.00495 0.000001000.00000 75 D29 -0.16866 -0.16866 0.000001000.00000 76 D30 0.05754 0.05754 0.000001000.00000 77 D31 0.05702 0.05702 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01320 -0.01320 0.000001000.00000 80 D34 -0.00422 -0.00422 0.000001000.00000 81 D35 0.00422 0.00422 0.000001000.00000 82 D36 -0.00898 -0.00898 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01320 0.01320 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00898 0.00898 0.000001000.00000 87 D41 -0.05754 -0.05754 0.000001000.00000 88 D42 -0.05702 -0.05702 0.000001000.00000 RFO step: Lambda0=5.044719580D-02 Lambda=-2.46101536D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.04213738 RMS(Int)= 0.00133485 Iteration 2 RMS(Cart)= 0.00147665 RMS(Int)= 0.00045831 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00045830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045830 ClnCor: largest displacement from symmetrization is 1.55D-04 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62362 -0.02934 0.00000 -0.00130 -0.00129 2.62233 R2 2.04684 -0.00770 0.00000 -0.00408 -0.00408 2.04276 R3 2.04968 -0.00718 0.00000 -0.00470 -0.00470 2.04498 R4 2.62362 -0.02934 0.00000 -0.00127 -0.00129 2.62233 R5 2.04647 -0.01487 0.00000 -0.00340 -0.00340 2.04307 R6 4.74549 0.03102 0.00000 -0.06720 -0.06690 4.67859 R7 2.04684 -0.00770 0.00000 -0.00408 -0.00408 2.04276 R8 2.04968 -0.00718 0.00000 -0.00470 -0.00470 2.04498 R9 2.62362 -0.02934 0.00000 -0.00127 -0.00129 2.62233 R10 2.04968 -0.00718 0.00000 -0.00470 -0.00470 2.04498 R11 2.04684 -0.00770 0.00000 -0.00408 -0.00408 2.04276 R12 2.62362 -0.02934 0.00000 -0.00130 -0.00129 2.62233 R13 2.04647 -0.01487 0.00000 -0.00340 -0.00340 2.04307 R14 2.04968 -0.00718 0.00000 -0.00470 -0.00470 2.04498 R15 2.04684 -0.00770 0.00000 -0.00408 -0.00408 2.04276 R16 4.74549 0.03102 0.00000 -0.06690 -0.06690 4.67859 A1 2.10625 -0.00199 0.00000 0.00596 0.00602 2.11228 A2 2.08029 -0.00238 0.00000 0.00019 0.00037 2.08066 A3 1.99321 0.00567 0.00000 0.00831 0.00748 2.00069 A4 2.18281 0.01356 0.00000 -0.02717 -0.02771 2.15510 A5 2.04783 -0.00737 0.00000 0.01124 0.01092 2.05876 A6 2.04783 -0.00737 0.00000 0.01124 0.01092 2.05876 A7 1.47847 0.01779 0.00000 0.03419 0.03542 1.51390 A8 2.10625 -0.00199 0.00000 0.00595 0.00602 2.11228 A9 2.08029 -0.00238 0.00000 0.00018 0.00037 2.08066 A10 1.79012 0.00274 0.00000 -0.02461 -0.02554 1.76457 A11 1.87719 -0.02420 0.00000 -0.03956 -0.04001 1.83719 A12 1.99321 0.00567 0.00000 0.00829 0.00748 2.00069 A13 1.47847 0.01779 0.00000 0.03419 0.03542 1.51390 A14 1.87719 -0.02420 0.00000 -0.03956 -0.04001 1.83719 A15 1.79012 0.00274 0.00000 -0.02461 -0.02554 1.76457 A16 2.08029 -0.00238 0.00000 0.00018 0.00037 2.08066 A17 2.10625 -0.00199 0.00000 0.00595 0.00602 2.11228 A18 1.99321 0.00567 0.00000 0.00829 0.00748 2.00069 A19 2.18281 0.01356 0.00000 -0.02717 -0.02771 2.15510 A20 2.04783 -0.00737 0.00000 0.01124 0.01092 2.05876 A21 2.04783 -0.00737 0.00000 0.01124 0.01092 2.05876 A22 2.08029 -0.00238 0.00000 0.00019 0.00037 2.08066 A23 2.10625 -0.00199 0.00000 0.00596 0.00602 2.11228 A24 1.99321 0.00567 0.00000 0.00831 0.00748 2.00069 A25 1.47847 0.01779 0.00000 0.03413 0.03542 1.51390 A26 1.79012 0.00274 0.00000 -0.02463 -0.02554 1.76457 A27 1.87719 -0.02420 0.00000 -0.03956 -0.04001 1.83719 A28 1.47847 0.01779 0.00000 0.03413 0.03542 1.51390 A29 1.87719 -0.02420 0.00000 -0.03956 -0.04001 1.83719 A30 1.79012 0.00274 0.00000 -0.02463 -0.02554 1.76457 D1 -2.76206 -0.01851 0.00000 -0.08185 -0.08137 -2.84344 D2 0.48678 -0.00454 0.00000 -0.02956 -0.02946 0.45732 D3 -0.12066 -0.01400 0.00000 -0.04697 -0.04683 -0.16749 D4 3.12818 -0.00003 0.00000 0.00532 0.00509 3.13327 D5 -1.74986 0.03207 0.00000 0.07335 0.07290 -1.67696 D6 2.76206 0.01851 0.00000 0.08176 0.08137 2.84344 D7 0.12066 0.01400 0.00000 0.04697 0.04683 0.16749 D8 1.28448 0.01810 0.00000 0.02106 0.02098 1.30546 D9 -0.48678 0.00454 0.00000 0.02947 0.02946 -0.45732 D10 -3.12818 0.00003 0.00000 -0.00532 -0.00509 -3.13327 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.07654 0.00134 0.00000 0.00805 0.00770 2.08424 D13 -2.09943 -0.00165 0.00000 -0.01251 -0.01227 -2.11170 D14 2.09943 0.00165 0.00000 0.01251 0.01227 2.11170 D15 -2.10721 0.00299 0.00000 0.02056 0.01996 -2.08725 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.07654 -0.00134 0.00000 -0.00805 -0.00770 -2.08424 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10721 -0.00299 0.00000 -0.02056 -0.01996 2.08725 D20 1.74986 -0.03207 0.00000 -0.07335 -0.07290 1.67696 D21 -1.28448 -0.01810 0.00000 -0.02106 -0.02098 -1.30546 D22 -0.12066 -0.01400 0.00000 -0.04697 -0.04683 -0.16749 D23 3.12818 -0.00003 0.00000 0.00532 0.00509 3.13327 D24 -2.76206 -0.01851 0.00000 -0.08176 -0.08137 -2.84344 D25 0.48678 -0.00454 0.00000 -0.02947 -0.02946 0.45732 D26 0.12066 0.01400 0.00000 0.04697 0.04683 0.16749 D27 2.76206 0.01851 0.00000 0.08185 0.08137 2.84344 D28 -3.12818 0.00003 0.00000 -0.00532 -0.00509 -3.13327 D29 -0.48678 0.00454 0.00000 0.02956 0.02946 -0.45732 D30 1.74986 -0.03207 0.00000 -0.07338 -0.07290 1.67696 D31 -1.28448 -0.01810 0.00000 -0.02109 -0.02098 -1.30546 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.07654 -0.00134 0.00000 -0.00805 -0.00770 -2.08424 D34 2.09943 0.00165 0.00000 0.01251 0.01227 2.11170 D35 -2.09943 -0.00165 0.00000 -0.01251 -0.01227 -2.11170 D36 2.10721 -0.00299 0.00000 -0.02056 -0.01996 2.08725 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.07654 0.00134 0.00000 0.00805 0.00770 2.08424 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.10721 0.00299 0.00000 0.02056 0.01996 -2.08725 D41 -1.74986 0.03207 0.00000 0.07338 0.07290 -1.67696 D42 1.28448 0.01810 0.00000 0.02109 0.02098 1.30546 Item Value Threshold Converged? Maximum Force 0.032072 0.000450 NO RMS Force 0.014444 0.000300 NO Maximum Displacement 0.140173 0.001800 NO RMS Displacement 0.042534 0.001200 NO Predicted change in Energy=-2.059477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753418 2.771440 0.069129 2 6 0 -1.251473 1.495390 -0.152882 3 6 0 -0.969256 0.410501 0.665054 4 6 0 0.819933 -0.160273 -0.948215 5 6 0 0.423652 0.961004 -1.663303 6 6 0 1.035770 2.200666 -1.544139 7 1 0 -1.197165 3.633638 -0.408601 8 1 0 -1.766048 1.307181 -1.084905 9 1 0 -0.493942 0.901363 -2.231932 10 1 0 1.959274 2.282222 -0.985973 11 1 0 0.892883 2.966886 -2.293147 12 1 0 -0.241657 2.984347 0.998554 13 1 0 -1.573697 -0.485052 0.630998 14 1 0 -0.461775 0.576590 1.606297 15 1 0 1.739156 -0.125535 -0.378231 16 1 0 0.516351 -1.151803 -1.253548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387678 0.000000 3 C 2.444534 1.387678 0.000000 4 C 3.479276 2.768482 2.475806 0.000000 5 C 2.768482 2.317969 2.768482 1.387678 0.000000 6 C 2.475806 2.768482 3.479276 2.444534 1.387678 7 H 1.080982 2.154169 3.404892 4.330545 3.368129 8 H 2.121620 1.081146 2.121620 2.976475 2.291107 9 H 2.976475 2.291107 2.976475 2.121620 1.081146 10 H 2.951486 3.409111 3.847794 2.695423 2.136007 11 H 2.885975 3.368129 4.330545 3.404892 2.154169 12 H 1.082155 2.136007 2.695423 3.847794 3.409111 13 H 3.404892 2.154169 1.080982 2.885975 3.368129 14 H 2.695423 2.136007 1.082155 2.951486 3.409111 15 H 3.847794 3.409111 2.951486 1.082155 2.136007 16 H 4.330545 3.368129 2.885975 1.080982 2.154169 6 7 8 9 10 6 C 0.000000 7 H 2.885975 0.000000 8 H 2.976475 2.488658 0.000000 9 H 2.121620 3.359224 1.760288 0.000000 10 H 1.082155 3.481779 3.852079 3.078548 0.000000 11 H 1.080982 2.892122 3.359224 2.488658 1.820620 12 H 2.951486 1.820620 3.078548 3.852079 3.045558 13 H 4.330545 4.264521 2.488658 3.359224 4.770145 14 H 3.847794 3.734455 3.078548 3.852079 3.935800 15 H 2.695423 4.770145 3.852079 3.078548 2.493010 16 H 3.404892 5.152719 3.359224 2.488658 3.734455 11 12 13 14 15 11 H 0.000000 12 H 3.481779 0.000000 13 H 5.152719 3.734455 0.000000 14 H 4.770145 2.493010 1.820620 0.000000 15 H 3.734455 3.935800 3.481779 3.045558 0.000000 16 H 4.264521 4.770145 2.892122 3.481779 1.820620 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222267 1.237903 -0.200581 2 6 0 0.000000 1.158985 0.451712 3 6 0 1.222267 1.237903 -0.200581 4 6 0 1.222267 -1.237903 -0.200581 5 6 0 0.000000 -1.158985 0.451712 6 6 0 -1.222267 -1.237903 -0.200581 7 1 0 -2.132261 1.446061 0.344492 8 1 0 0.000000 0.880144 1.496281 9 1 0 0.000000 -0.880144 1.496281 10 1 0 -1.246505 -1.522779 -1.244284 11 1 0 -2.132261 -1.446061 0.344492 12 1 0 -1.246505 1.522779 -1.244284 13 1 0 2.132261 1.446061 0.344492 14 1 0 1.246505 1.522779 -1.244284 15 1 0 1.246505 -1.522779 -1.244284 16 1 0 2.132261 -1.446061 0.344492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4192882 3.5294560 2.2823044 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3416359137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.538381147 A.U. after 12 cycles Convg = 0.2593D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004546343 -0.015377681 -0.003667384 2 6 -0.032799411 0.016212430 0.052350906 3 6 -0.002010677 0.012358651 -0.010668314 4 6 -0.005839950 0.013580238 -0.007215550 5 6 0.056165942 -0.012168637 -0.027867058 6 6 -0.008375615 -0.014156095 -0.000214620 7 1 0.008289656 -0.006855649 -0.005900750 8 1 -0.010974831 0.005404932 0.017438326 9 1 0.018712820 -0.004065802 -0.009330330 10 1 -0.007020618 -0.000162036 0.000603245 11 1 -0.008210604 -0.001591858 0.008977145 12 1 0.000826572 -0.002665388 -0.006472381 13 1 0.009075615 0.001741557 -0.008070772 14 1 0.000989639 -0.000881680 -0.006922607 15 1 -0.006857551 0.001621672 0.000153019 16 1 -0.007424644 0.007005347 0.006807124 ------------------------------------------------------------------- Cartesian Forces: Max 0.056165942 RMS 0.015103302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026526465 RMS 0.011726209 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- 0.00647 0.01405 0.01807 0.01915 0.02204 Eigenvalues --- 0.03366 0.04219 0.04999 0.05527 0.05584 Eigenvalues --- 0.05661 0.05721 0.06135 0.07410 0.07595 Eigenvalues --- 0.07816 0.07868 0.08037 0.08166 0.08265 Eigenvalues --- 0.08272 0.10098 0.12372 0.15667 0.15777 Eigenvalues --- 0.15793 0.17462 0.32830 0.34433 0.34435 Eigenvalues --- 0.34436 0.34436 0.34440 0.34441 0.34441 Eigenvalues --- 0.34476 0.34598 0.38512 0.40412 0.40524 Eigenvalues --- 0.42144 0.603811000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.22368 0.22368 0.22076 0.22076 0.22076 D36 D16 D37 D12 D38 1 0.22076 0.21783 0.21783 0.20515 0.20515 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.05428 0.05428 0.00000 0.04999 2 R2 0.00409 0.00409 -0.01972 0.01405 3 R3 0.00301 0.00301 0.00000 0.01807 4 R4 -0.05428 -0.05428 0.00000 0.01915 5 R5 0.00000 0.00000 0.00056 0.02204 6 R6 0.57712 0.57712 0.00000 0.03366 7 R7 -0.00409 -0.00409 0.00000 0.04219 8 R8 -0.00301 -0.00301 0.00000 0.00647 9 R9 -0.05428 -0.05428 0.01028 0.05527 10 R10 -0.00301 -0.00301 0.00000 0.05584 11 R11 -0.00409 -0.00409 0.00000 0.05661 12 R12 0.05428 0.05428 0.00000 0.05721 13 R13 0.00000 0.00000 0.00000 0.06135 14 R14 0.00301 0.00301 0.00000 0.07410 15 R15 0.00409 0.00409 0.00218 0.07595 16 R16 -0.57712 -0.57712 0.00000 0.07816 17 A1 -0.02657 -0.02657 0.00718 0.07868 18 A2 -0.01827 -0.01827 0.00000 0.08037 19 A3 -0.02382 -0.02382 0.00000 0.08166 20 A4 0.00000 0.00000 0.00177 0.08265 21 A5 -0.00949 -0.00949 0.00000 0.08272 22 A6 0.00949 0.00949 0.00000 0.10098 23 A7 -0.11140 -0.11140 0.00000 0.12372 24 A8 0.02657 0.02657 -0.01518 0.15667 25 A9 0.01827 0.01827 0.00000 0.15777 26 A10 -0.03861 -0.03861 0.00000 0.15793 27 A11 -0.00216 -0.00216 0.00000 0.17462 28 A12 0.02382 0.02382 0.00345 0.32830 29 A13 -0.11140 -0.11140 0.00000 0.34433 30 A14 -0.00216 -0.00216 -0.00225 0.34435 31 A15 -0.03861 -0.03861 0.00000 0.34436 32 A16 0.01827 0.01827 0.00000 0.34436 33 A17 0.02657 0.02657 0.00000 0.34440 34 A18 0.02382 0.02382 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00949 0.00949 -0.00768 0.34476 37 A21 -0.00949 -0.00949 0.00000 0.34598 38 A22 -0.01827 -0.01827 0.00000 0.38512 39 A23 -0.02657 -0.02657 -0.00536 0.40412 40 A24 -0.02382 -0.02382 0.00000 0.40524 41 A25 0.11140 0.11140 0.00000 0.42144 42 A26 0.03861 0.03861 0.04622 0.60381 43 A27 0.00216 0.00216 0.000001000.00000 44 A28 0.11140 0.11140 0.000001000.00000 45 A29 0.00216 0.00216 0.000001000.00000 46 A30 0.03861 0.03861 0.000001000.00000 47 D1 0.17012 0.17012 0.000001000.00000 48 D2 0.16931 0.16931 0.000001000.00000 49 D3 -0.00406 -0.00406 0.000001000.00000 50 D4 -0.00487 -0.00487 0.000001000.00000 51 D5 0.05955 0.05955 0.000001000.00000 52 D6 0.17012 0.17012 0.000001000.00000 53 D7 -0.00406 -0.00406 0.000001000.00000 54 D8 0.05874 0.05874 0.000001000.00000 55 D9 0.16931 0.16931 0.000001000.00000 56 D10 -0.00487 -0.00487 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01250 -0.01250 0.000001000.00000 59 D13 -0.00344 -0.00344 0.000001000.00000 60 D14 0.00344 0.00344 0.000001000.00000 61 D15 -0.00906 -0.00906 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01250 0.01250 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00906 0.00906 0.000001000.00000 66 D20 -0.05955 -0.05955 0.000001000.00000 67 D21 -0.05874 -0.05874 0.000001000.00000 68 D22 0.00406 0.00406 0.000001000.00000 69 D23 0.00487 0.00487 0.000001000.00000 70 D24 -0.17012 -0.17012 0.000001000.00000 71 D25 -0.16931 -0.16931 0.000001000.00000 72 D26 0.00406 0.00406 0.000001000.00000 73 D27 -0.17012 -0.17012 0.000001000.00000 74 D28 0.00487 0.00487 0.000001000.00000 75 D29 -0.16931 -0.16931 0.000001000.00000 76 D30 0.05955 0.05955 0.000001000.00000 77 D31 0.05874 0.05874 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01250 -0.01250 0.000001000.00000 80 D34 -0.00344 -0.00344 0.000001000.00000 81 D35 0.00344 0.00344 0.000001000.00000 82 D36 -0.00906 -0.00906 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01250 0.01250 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00906 0.00906 0.000001000.00000 87 D41 -0.05955 -0.05955 0.000001000.00000 88 D42 -0.05874 -0.05874 0.000001000.00000 RFO step: Lambda0=4.999196694D-02 Lambda=-1.88762729D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.04190847 RMS(Int)= 0.00122194 Iteration 2 RMS(Cart)= 0.00142866 RMS(Int)= 0.00040875 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00040875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040875 ClnCor: largest displacement from symmetrization is 9.42D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62233 -0.02505 0.00000 -0.00619 -0.00619 2.61614 R2 2.04276 -0.00626 0.00000 -0.00403 -0.00403 2.03873 R3 2.04498 -0.00569 0.00000 -0.00415 -0.00415 2.04083 R4 2.62233 -0.02505 0.00000 -0.00619 -0.00619 2.61614 R5 2.04307 -0.01075 0.00000 -0.00082 -0.00082 2.04225 R6 4.67859 0.02155 0.00000 -0.08912 -0.08910 4.58950 R7 2.04276 -0.00626 0.00000 -0.00403 -0.00403 2.03873 R8 2.04498 -0.00569 0.00000 -0.00415 -0.00415 2.04083 R9 2.62233 -0.02505 0.00000 -0.00619 -0.00619 2.61614 R10 2.04498 -0.00569 0.00000 -0.00415 -0.00415 2.04083 R11 2.04276 -0.00626 0.00000 -0.00403 -0.00403 2.03873 R12 2.62233 -0.02505 0.00000 -0.00619 -0.00619 2.61614 R13 2.04307 -0.01075 0.00000 -0.00082 -0.00082 2.04225 R14 2.04498 -0.00569 0.00000 -0.00415 -0.00415 2.04083 R15 2.04276 -0.00626 0.00000 -0.00403 -0.00403 2.03873 R16 4.67859 0.02155 0.00000 -0.08910 -0.08910 4.58950 A1 2.11228 -0.00174 0.00000 0.00157 0.00158 2.11386 A2 2.08066 -0.00158 0.00000 -0.00159 -0.00127 2.07939 A3 2.00069 0.00433 0.00000 0.00808 0.00750 2.00819 A4 2.15510 0.01033 0.00000 -0.02333 -0.02396 2.13114 A5 2.05876 -0.00594 0.00000 0.00734 0.00676 2.06551 A6 2.05876 -0.00594 0.00000 0.00734 0.00676 2.06551 A7 1.51390 0.01484 0.00000 0.03900 0.04010 1.55400 A8 2.11228 -0.00174 0.00000 0.00157 0.00158 2.11386 A9 2.08066 -0.00158 0.00000 -0.00159 -0.00127 2.07939 A10 1.76457 0.00197 0.00000 -0.01798 -0.01873 1.74584 A11 1.83719 -0.01996 0.00000 -0.04019 -0.04054 1.79664 A12 2.00069 0.00433 0.00000 0.00808 0.00750 2.00819 A13 1.51390 0.01484 0.00000 0.03900 0.04010 1.55400 A14 1.83719 -0.01996 0.00000 -0.04019 -0.04054 1.79664 A15 1.76457 0.00197 0.00000 -0.01798 -0.01873 1.74584 A16 2.08066 -0.00158 0.00000 -0.00159 -0.00127 2.07939 A17 2.11228 -0.00174 0.00000 0.00157 0.00158 2.11386 A18 2.00069 0.00433 0.00000 0.00808 0.00750 2.00819 A19 2.15510 0.01033 0.00000 -0.02333 -0.02396 2.13114 A20 2.05876 -0.00594 0.00000 0.00734 0.00676 2.06551 A21 2.05876 -0.00594 0.00000 0.00734 0.00676 2.06551 A22 2.08066 -0.00158 0.00000 -0.00159 -0.00127 2.07939 A23 2.11228 -0.00174 0.00000 0.00157 0.00158 2.11386 A24 2.00069 0.00433 0.00000 0.00808 0.00750 2.00819 A25 1.51390 0.01484 0.00000 0.03900 0.04010 1.55400 A26 1.76457 0.00197 0.00000 -0.01798 -0.01873 1.74584 A27 1.83719 -0.01996 0.00000 -0.04019 -0.04054 1.79664 A28 1.51390 0.01484 0.00000 0.03900 0.04010 1.55400 A29 1.83719 -0.01996 0.00000 -0.04019 -0.04054 1.79664 A30 1.76457 0.00197 0.00000 -0.01798 -0.01873 1.74584 D1 -2.84344 -0.01540 0.00000 -0.07363 -0.07324 -2.91668 D2 0.45732 -0.00317 0.00000 -0.00989 -0.00980 0.44752 D3 -0.16749 -0.01180 0.00000 -0.05183 -0.05176 -0.21925 D4 3.13327 0.00043 0.00000 0.01191 0.01167 -3.13824 D5 -1.67696 0.02653 0.00000 0.07617 0.07578 -1.60118 D6 2.84344 0.01540 0.00000 0.07363 0.07324 2.91668 D7 0.16749 0.01180 0.00000 0.05183 0.05176 0.21925 D8 1.30546 0.01429 0.00000 0.01243 0.01234 1.31781 D9 -0.45732 0.00317 0.00000 0.00989 0.00980 -0.44752 D10 -3.13327 -0.00043 0.00000 -0.01191 -0.01167 3.13824 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08424 0.00077 0.00000 0.00575 0.00537 2.08961 D13 -2.11170 -0.00122 0.00000 -0.00827 -0.00816 -2.11985 D14 2.11170 0.00122 0.00000 0.00827 0.00816 2.11985 D15 -2.08725 0.00198 0.00000 0.01402 0.01352 -2.07373 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08424 -0.00077 0.00000 -0.00575 -0.00537 -2.08961 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.08725 -0.00198 0.00000 -0.01402 -0.01352 2.07373 D20 1.67696 -0.02653 0.00000 -0.07617 -0.07578 1.60118 D21 -1.30546 -0.01429 0.00000 -0.01243 -0.01234 -1.31781 D22 -0.16749 -0.01180 0.00000 -0.05183 -0.05176 -0.21925 D23 3.13327 0.00043 0.00000 0.01191 0.01167 -3.13824 D24 -2.84344 -0.01540 0.00000 -0.07363 -0.07324 -2.91668 D25 0.45732 -0.00317 0.00000 -0.00989 -0.00980 0.44752 D26 0.16749 0.01180 0.00000 0.05183 0.05176 0.21925 D27 2.84344 0.01540 0.00000 0.07363 0.07324 2.91668 D28 -3.13327 -0.00043 0.00000 -0.01191 -0.01167 3.13824 D29 -0.45732 0.00317 0.00000 0.00989 0.00980 -0.44752 D30 1.67696 -0.02653 0.00000 -0.07617 -0.07578 1.60118 D31 -1.30546 -0.01429 0.00000 -0.01244 -0.01234 -1.31781 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08424 -0.00077 0.00000 -0.00575 -0.00537 -2.08961 D34 2.11170 0.00122 0.00000 0.00827 0.00816 2.11985 D35 -2.11170 -0.00122 0.00000 -0.00827 -0.00816 -2.11985 D36 2.08725 -0.00198 0.00000 -0.01402 -0.01352 2.07373 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08424 0.00077 0.00000 0.00575 0.00537 2.08961 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.08725 0.00198 0.00000 0.01402 0.01352 -2.07373 D41 -1.67696 0.02653 0.00000 0.07617 0.07578 -1.60118 D42 1.30546 0.01429 0.00000 0.01244 0.01234 1.31781 Item Value Threshold Converged? Maximum Force 0.026526 0.000450 NO RMS Force 0.011726 0.000300 NO Maximum Displacement 0.122647 0.001800 NO RMS Displacement 0.042205 0.001200 NO Predicted change in Energy=-1.666163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738665 2.755319 0.055016 2 6 0 -1.287892 1.500497 -0.145838 3 6 0 -0.952591 0.415292 0.645662 4 6 0 0.802524 -0.144612 -0.936884 5 6 0 0.433609 0.951317 -1.698075 6 6 0 1.016450 2.195415 -1.527530 7 1 0 -1.152717 3.628418 -0.424750 8 1 0 -1.830950 1.318805 -1.062358 9 1 0 -0.465947 0.883352 -2.293150 10 1 0 1.913980 2.278586 -0.932687 11 1 0 0.873956 2.981884 -2.252153 12 1 0 -0.190668 2.949995 0.965025 13 1 0 -1.529747 -0.495718 0.616224 14 1 0 -0.407166 0.581838 1.562772 15 1 0 1.697482 -0.089571 -0.334940 16 1 0 0.496926 -1.142253 -1.211179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384402 0.000000 3 C 2.422881 1.384402 0.000000 4 C 3.430558 2.775244 2.428657 0.000000 5 C 2.775244 2.382143 2.775244 1.384402 0.000000 6 C 2.428657 2.775244 3.430558 2.422881 1.384402 7 H 1.078849 2.150374 3.392640 4.280304 3.362240 8 H 2.122542 1.080710 2.122542 3.015380 2.380633 9 H 3.015380 2.380633 3.015380 2.122542 1.080710 10 H 2.870428 3.387704 3.765671 2.665941 2.130484 11 H 2.823988 3.362240 4.280304 3.392640 2.150374 12 H 1.079961 2.130484 2.665941 3.765671 3.387704 13 H 3.392640 2.150374 1.078849 2.823988 3.362240 14 H 2.665941 2.130484 1.079961 2.870428 3.387704 15 H 3.765671 3.387704 2.870428 1.079961 2.130484 16 H 4.280304 3.362240 2.823988 1.078849 2.150374 6 7 8 9 10 6 C 0.000000 7 H 2.823988 0.000000 8 H 3.015380 2.490152 0.000000 9 H 2.122542 3.390864 1.888836 0.000000 10 H 1.079961 3.388905 3.868138 3.075970 0.000000 11 H 1.078849 2.804427 3.390864 2.490152 1.821337 12 H 2.870428 1.821337 3.075970 3.868138 2.912326 13 H 4.280304 4.270161 2.490152 3.390864 4.685631 14 H 3.765671 3.713184 3.075970 3.868138 3.807096 15 H 2.665941 4.685631 3.868138 3.075970 2.452008 16 H 3.392640 5.108727 3.390864 2.490152 3.713184 11 12 13 14 15 11 H 0.000000 12 H 3.388905 0.000000 13 H 5.108727 3.713184 0.000000 14 H 4.685631 2.452008 1.821337 0.000000 15 H 3.713184 3.807096 3.388905 2.912326 0.000000 16 H 4.270161 4.685631 2.804427 3.388905 1.821337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211441 1.214329 -0.203682 2 6 0 0.000000 1.191072 0.465975 3 6 0 1.211441 1.214329 -0.203682 4 6 0 1.211441 -1.214329 -0.203682 5 6 0 0.000000 -1.191072 0.465975 6 6 0 -1.211441 -1.214329 -0.203682 7 1 0 -2.135081 1.402214 0.321202 8 1 0 0.000000 0.944418 1.518161 9 1 0 0.000000 -0.944418 1.518161 10 1 0 -1.226004 -1.456163 -1.256117 11 1 0 -2.135081 -1.402214 0.321202 12 1 0 -1.226004 1.456163 -1.256117 13 1 0 2.135081 1.402214 0.321202 14 1 0 1.226004 1.456163 -1.256117 15 1 0 1.226004 -1.456163 -1.256117 16 1 0 2.135081 -1.402214 0.321202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4526979 3.5660580 2.3184553 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1541607419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.554949223 A.U. after 10 cycles Convg = 0.7551D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003428687 -0.011195753 -0.007099486 2 6 -0.021146916 0.013167435 0.044507638 3 6 -0.001771420 0.006932236 -0.011675173 4 6 -0.008606989 0.009112868 -0.005511701 5 6 0.047245964 -0.008650754 -0.017160612 6 6 -0.010264257 -0.009015120 -0.000936013 7 1 0.006264329 -0.005423819 -0.004689319 8 1 -0.008658624 0.004397057 0.014284226 9 1 0.015303375 -0.003247122 -0.007321744 10 1 -0.005297493 0.000140542 0.000236276 11 1 -0.006502447 -0.001351057 0.006822182 12 1 0.000505100 -0.001710558 -0.004995786 13 1 0.006889819 0.001418095 -0.006416287 14 1 0.000573899 -0.000958004 -0.005185739 15 1 -0.005228695 0.000893097 0.000046323 16 1 -0.005876957 0.005490857 0.005095214 ------------------------------------------------------------------- Cartesian Forces: Max 0.047245964 RMS 0.012097575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021798084 RMS 0.009250696 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- 0.00634 0.01146 0.01781 0.01945 0.02313 Eigenvalues --- 0.03505 0.04326 0.04369 0.05703 0.05711 Eigenvalues --- 0.05774 0.05868 0.06422 0.07474 0.07601 Eigenvalues --- 0.07741 0.07852 0.07942 0.08066 0.08265 Eigenvalues --- 0.08599 0.09871 0.12713 0.15560 0.15597 Eigenvalues --- 0.15788 0.17528 0.32818 0.34436 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34484 0.34598 0.38503 0.40437 0.40568 Eigenvalues --- 0.42631 0.603301000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.22277 0.22277 0.22012 0.22012 0.22012 D19 D37 D16 D38 D12 1 0.22012 0.21748 0.21748 0.20618 0.20618 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9494 Tangent TS vect // Eig F Eigenval 1 R1 0.05425 -0.00010 0.00000 0.04326 2 R2 0.00409 0.00000 -0.03244 0.01146 3 R3 0.00301 0.00000 0.00000 0.01781 4 R4 -0.05425 0.00010 0.00000 0.01945 5 R5 0.00000 0.00000 0.00845 0.02313 6 R6 0.57673 0.48257 0.00000 0.03505 7 R7 -0.00409 0.00000 0.00000 0.00634 8 R8 -0.00301 0.00000 0.00000 0.04369 9 R9 -0.05425 0.00010 0.01673 0.05703 10 R10 -0.00301 0.00000 0.00000 0.05711 11 R11 -0.00409 0.00000 0.00000 0.05774 12 R12 0.05425 -0.00010 0.00000 0.05868 13 R13 0.00000 0.00000 0.00000 0.06422 14 R14 0.00301 0.00000 0.00000 0.07474 15 R15 0.00409 0.00000 0.00551 0.07601 16 R16 -0.57673 -0.48257 0.00000 0.07741 17 A1 -0.02687 -0.00924 0.00935 0.07852 18 A2 -0.01638 -0.03280 0.00000 0.07942 19 A3 -0.02242 -0.02840 0.00000 0.08066 20 A4 0.00000 0.00000 0.00000 0.08265 21 A5 -0.00963 0.00828 0.00738 0.08599 22 A6 0.00963 -0.00828 0.00000 0.09871 23 A7 -0.11059 -0.09224 0.00000 0.12713 24 A8 0.02687 0.00924 0.00000 0.15560 25 A9 0.01638 0.03280 0.00000 0.15597 26 A10 -0.03803 -0.10214 -0.02418 0.15788 27 A11 -0.00322 0.03086 0.00000 0.17528 28 A12 0.02242 0.02840 0.00629 0.32818 29 A13 -0.11059 -0.09224 0.00000 0.34436 30 A14 -0.00322 0.03086 0.00000 0.34436 31 A15 -0.03803 -0.10214 0.00000 0.34436 32 A16 0.01638 0.03280 -0.00250 0.34436 33 A17 0.02687 0.00924 0.00000 0.34441 34 A18 0.02242 0.02840 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00963 -0.00828 -0.01182 0.34484 37 A21 -0.00963 0.00828 0.00000 0.34598 38 A22 -0.01638 -0.03280 0.00000 0.38503 39 A23 -0.02687 -0.00924 0.00000 0.40437 40 A24 -0.02242 -0.02840 -0.00598 0.40568 41 A25 0.11059 0.09224 0.00000 0.42631 42 A26 0.03803 0.10214 0.07175 0.60330 43 A27 0.00322 -0.03086 0.000001000.00000 44 A28 0.11059 0.09224 0.000001000.00000 45 A29 0.00322 -0.03086 0.000001000.00000 46 A30 0.03803 0.10214 0.000001000.00000 47 D1 0.17066 0.22626 0.000001000.00000 48 D2 0.16949 0.22727 0.000001000.00000 49 D3 -0.00368 0.03796 0.000001000.00000 50 D4 -0.00485 0.03897 0.000001000.00000 51 D5 0.06114 0.05100 0.000001000.00000 52 D6 0.17066 0.22626 0.000001000.00000 53 D7 -0.00368 0.03796 0.000001000.00000 54 D8 0.05996 0.05201 0.000001000.00000 55 D9 0.16949 0.22727 0.000001000.00000 56 D10 -0.00485 0.03897 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01165 0.01379 0.000001000.00000 59 D13 -0.00224 0.01779 0.000001000.00000 60 D14 0.00224 -0.01779 0.000001000.00000 61 D15 -0.00942 -0.00401 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01165 -0.01379 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00942 0.00401 0.000001000.00000 66 D20 -0.06114 -0.05100 0.000001000.00000 67 D21 -0.05996 -0.05201 0.000001000.00000 68 D22 0.00368 -0.03796 0.000001000.00000 69 D23 0.00485 -0.03897 0.000001000.00000 70 D24 -0.17066 -0.22626 0.000001000.00000 71 D25 -0.16949 -0.22727 0.000001000.00000 72 D26 0.00368 -0.03796 0.000001000.00000 73 D27 -0.17066 -0.22626 0.000001000.00000 74 D28 0.00485 -0.03897 0.000001000.00000 75 D29 -0.16949 -0.22727 0.000001000.00000 76 D30 0.06114 0.05100 0.000001000.00000 77 D31 0.05996 0.05201 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01165 0.01379 0.000001000.00000 80 D34 -0.00224 0.01779 0.000001000.00000 81 D35 0.00224 -0.01779 0.000001000.00000 82 D36 -0.00942 -0.00401 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01165 -0.01379 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00942 0.00401 0.000001000.00000 87 D41 -0.06114 -0.05100 0.000001000.00000 88 D42 -0.05996 -0.05201 0.000001000.00000 RFO step: Lambda0=4.326261017D-02 Lambda=-3.82861609D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.417 Iteration 1 RMS(Cart)= 0.04461525 RMS(Int)= 0.00119844 Iteration 2 RMS(Cart)= 0.00155824 RMS(Int)= 0.00034987 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00034987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034987 ClnCor: largest displacement from symmetrization is 1.22D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61614 -0.01797 0.00000 -0.00540 -0.00540 2.61074 R2 2.03873 -0.00471 0.00000 -0.00482 -0.00482 2.03391 R3 2.04083 -0.00426 0.00000 -0.00469 -0.00469 2.03614 R4 2.61614 -0.01797 0.00000 -0.00540 -0.00540 2.61074 R5 2.04225 -0.00850 0.00000 -0.00188 -0.00188 2.04036 R6 4.58950 0.01437 0.00000 -0.09303 -0.09303 4.49647 R7 2.03873 -0.00471 0.00000 -0.00482 -0.00482 2.03391 R8 2.04083 -0.00426 0.00000 -0.00469 -0.00469 2.03614 R9 2.61614 -0.01797 0.00000 -0.00540 -0.00540 2.61074 R10 2.04083 -0.00426 0.00000 -0.00469 -0.00469 2.03614 R11 2.03873 -0.00471 0.00000 -0.00482 -0.00482 2.03391 R12 2.61614 -0.01797 0.00000 -0.00540 -0.00540 2.61074 R13 2.04225 -0.00850 0.00000 -0.00188 -0.00188 2.04036 R14 2.04083 -0.00426 0.00000 -0.00469 -0.00469 2.03614 R15 2.03873 -0.00471 0.00000 -0.00482 -0.00482 2.03391 R16 4.58950 0.01437 0.00000 -0.09303 -0.09303 4.49647 A1 2.11386 -0.00138 0.00000 0.00126 0.00122 2.11508 A2 2.07939 -0.00090 0.00000 -0.00122 -0.00072 2.07867 A3 2.00819 0.00304 0.00000 0.00728 0.00663 2.01482 A4 2.13114 0.00907 0.00000 -0.01687 -0.01726 2.11388 A5 2.06551 -0.00542 0.00000 0.00327 0.00281 2.06833 A6 2.06551 -0.00542 0.00000 0.00327 0.00281 2.06833 A7 1.55400 0.01223 0.00000 0.04227 0.04300 1.59700 A8 2.11386 -0.00138 0.00000 0.00126 0.00122 2.11508 A9 2.07939 -0.00090 0.00000 -0.00122 -0.00072 2.07867 A10 1.74584 0.00170 0.00000 -0.01373 -0.01430 1.73154 A11 1.79664 -0.01643 0.00000 -0.04731 -0.04757 1.74907 A12 2.00819 0.00304 0.00000 0.00727 0.00663 2.01482 A13 1.55400 0.01223 0.00000 0.04227 0.04300 1.59700 A14 1.79664 -0.01643 0.00000 -0.04731 -0.04757 1.74907 A15 1.74584 0.00170 0.00000 -0.01373 -0.01430 1.73154 A16 2.07939 -0.00090 0.00000 -0.00122 -0.00072 2.07867 A17 2.11386 -0.00138 0.00000 0.00126 0.00122 2.11508 A18 2.00819 0.00304 0.00000 0.00727 0.00663 2.01482 A19 2.13114 0.00907 0.00000 -0.01687 -0.01726 2.11388 A20 2.06551 -0.00542 0.00000 0.00327 0.00281 2.06833 A21 2.06551 -0.00542 0.00000 0.00327 0.00281 2.06833 A22 2.07939 -0.00090 0.00000 -0.00122 -0.00072 2.07867 A23 2.11386 -0.00138 0.00000 0.00126 0.00122 2.11508 A24 2.00819 0.00304 0.00000 0.00728 0.00663 2.01482 A25 1.55400 0.01223 0.00000 0.04227 0.04300 1.59700 A26 1.74584 0.00170 0.00000 -0.01373 -0.01430 1.73154 A27 1.79664 -0.01643 0.00000 -0.04731 -0.04757 1.74907 A28 1.55400 0.01223 0.00000 0.04227 0.04300 1.59700 A29 1.79664 -0.01643 0.00000 -0.04731 -0.04757 1.74907 A30 1.74584 0.00170 0.00000 -0.01373 -0.01430 1.73154 D1 -2.91668 -0.01246 0.00000 -0.06719 -0.06692 -2.98360 D2 0.44752 -0.00249 0.00000 -0.01380 -0.01373 0.43379 D3 -0.21925 -0.00975 0.00000 -0.04659 -0.04655 -0.26580 D4 -3.13824 0.00022 0.00000 0.00681 0.00664 -3.13160 D5 -1.60118 0.02180 0.00000 0.07709 0.07683 -1.52435 D6 2.91668 0.01246 0.00000 0.06719 0.06692 2.98360 D7 0.21925 0.00975 0.00000 0.04659 0.04655 0.26580 D8 1.31781 0.01183 0.00000 0.02369 0.02364 1.34145 D9 -0.44752 0.00249 0.00000 0.01379 0.01373 -0.43379 D10 3.13824 -0.00022 0.00000 -0.00681 -0.00664 3.13160 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08961 0.00035 0.00000 0.00423 0.00368 2.09329 D13 -2.11985 -0.00115 0.00000 -0.00840 -0.00836 -2.12821 D14 2.11985 0.00115 0.00000 0.00840 0.00836 2.12821 D15 -2.07373 0.00150 0.00000 0.01263 0.01205 -2.06168 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.08961 -0.00035 0.00000 -0.00423 -0.00368 -2.09329 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.07373 -0.00150 0.00000 -0.01263 -0.01205 2.06168 D20 1.60118 -0.02180 0.00000 -0.07709 -0.07683 1.52435 D21 -1.31781 -0.01183 0.00000 -0.02369 -0.02364 -1.34145 D22 -0.21925 -0.00975 0.00000 -0.04659 -0.04655 -0.26580 D23 -3.13824 0.00022 0.00000 0.00681 0.00664 -3.13160 D24 -2.91668 -0.01246 0.00000 -0.06719 -0.06692 -2.98360 D25 0.44752 -0.00249 0.00000 -0.01379 -0.01373 0.43379 D26 0.21925 0.00975 0.00000 0.04659 0.04655 0.26580 D27 2.91668 0.01246 0.00000 0.06719 0.06692 2.98360 D28 3.13824 -0.00022 0.00000 -0.00681 -0.00664 3.13160 D29 -0.44752 0.00249 0.00000 0.01380 0.01373 -0.43379 D30 1.60118 -0.02180 0.00000 -0.07709 -0.07683 1.52435 D31 -1.31781 -0.01183 0.00000 -0.02369 -0.02364 -1.34145 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.08961 -0.00035 0.00000 -0.00423 -0.00368 -2.09329 D34 2.11985 0.00115 0.00000 0.00840 0.00836 2.12821 D35 -2.11985 -0.00115 0.00000 -0.00840 -0.00836 -2.12821 D36 2.07373 -0.00150 0.00000 -0.01263 -0.01205 2.06168 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.08961 0.00035 0.00000 0.00423 0.00368 2.09329 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07373 0.00150 0.00000 0.01263 0.01205 -2.06168 D41 -1.60118 0.02180 0.00000 0.07709 0.07683 -1.52435 D42 1.31781 0.01183 0.00000 0.02369 0.02364 1.34145 Item Value Threshold Converged? Maximum Force 0.021798 0.000450 NO RMS Force 0.009251 0.000300 NO Maximum Displacement 0.133721 0.001800 NO RMS Displacement 0.044779 0.001200 NO Predicted change in Energy=-1.437061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723438 2.741296 0.039091 2 6 0 -1.320694 1.507209 -0.131127 3 6 0 -0.935895 0.417334 0.625682 4 6 0 0.783644 -0.131221 -0.924786 5 6 0 0.451160 0.941966 -1.728766 6 6 0 0.996102 2.192741 -1.511377 7 1 0 -1.114875 3.620982 -0.441891 8 1 0 -1.901712 1.334780 -1.024697 9 1 0 -0.422005 0.862735 -2.358914 10 1 0 1.861956 2.283960 -0.876602 11 1 0 0.853651 2.992997 -2.216864 12 1 0 -0.133741 2.920612 0.922872 13 1 0 -1.491965 -0.503808 0.599247 14 1 0 -0.347930 0.577713 1.514244 15 1 0 1.647768 -0.058940 -0.285230 16 1 0 0.476561 -1.131792 -1.175726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381542 0.000000 3 C 2.406248 1.381542 0.000000 4 C 3.384037 2.782550 2.379428 0.000000 5 C 2.782550 2.451819 2.782550 1.381542 0.000000 6 C 2.379428 2.782550 3.384037 2.406248 1.381542 7 H 1.076296 2.146385 3.381583 4.232799 3.359411 8 H 2.120911 1.079714 2.120911 3.061091 2.487172 9 H 3.061091 2.487172 3.061091 2.120911 1.079714 10 H 2.780632 3.359812 3.683629 2.645406 2.125436 11 H 2.764036 3.359411 4.232799 3.381583 2.146385 12 H 1.077481 2.125436 2.645406 3.683629 3.359812 13 H 3.381583 2.146385 1.076296 2.764036 3.359411 14 H 2.645406 2.125436 1.077481 2.780632 3.359812 15 H 3.683629 3.359812 2.780632 1.077481 2.125436 16 H 4.232799 3.359411 2.764036 1.076296 2.146385 6 7 8 9 10 6 C 0.000000 7 H 2.764036 0.000000 8 H 3.061091 2.487065 0.000000 9 H 2.120911 3.429719 2.047558 0.000000 10 H 1.077481 3.292131 3.884337 3.071418 0.000000 11 H 1.076296 2.723966 3.429719 2.487065 1.820912 12 H 2.780632 1.820912 3.071418 3.884337 2.761565 13 H 4.232799 4.270838 2.487065 3.429719 4.604190 14 H 3.683629 3.698129 3.071418 3.884337 3.675734 15 H 2.645406 4.604190 3.884337 3.071418 2.425856 16 H 3.381583 5.065574 3.429719 2.487065 3.698129 11 12 13 14 15 11 H 0.000000 12 H 3.292131 0.000000 13 H 5.065574 3.698129 0.000000 14 H 4.604190 2.425856 1.820912 0.000000 15 H 3.698129 3.675734 3.292131 2.761565 0.000000 16 H 4.270838 4.604190 2.723966 3.292131 1.820912 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203124 1.189714 -0.204594 2 6 0 0.000000 1.225909 0.473522 3 6 0 1.203124 1.189714 -0.204594 4 6 0 1.203124 -1.189714 -0.204594 5 6 0 0.000000 -1.225909 0.473522 6 6 0 -1.203124 -1.189714 -0.204594 7 1 0 -2.135419 1.361983 0.304879 8 1 0 0.000000 1.023779 1.534147 9 1 0 0.000000 -1.023779 1.534147 10 1 0 -1.212928 -1.380783 -1.264954 11 1 0 -2.135419 -1.361983 0.304879 12 1 0 -1.212928 1.380783 -1.264954 13 1 0 2.135419 1.361983 0.304879 14 1 0 1.212928 1.380783 -1.264954 15 1 0 1.212928 -1.380783 -1.264954 16 1 0 2.135419 -1.361983 0.304879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4824299 3.6037244 2.3497345 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9473034684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.569355693 A.U. after 10 cycles Convg = 0.7700D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001728411 -0.008018107 -0.009593606 2 6 -0.011795229 0.010196667 0.036125113 3 6 -0.000746968 0.002717393 -0.012303354 4 6 -0.010648625 0.005876146 -0.003375263 5 6 0.037945234 -0.005671167 -0.008724692 6 6 -0.011630068 -0.004859353 -0.000665515 7 1 0.004173651 -0.003619586 -0.003677895 8 1 -0.007006248 0.003484743 0.011268288 9 1 0.012085434 -0.002605743 -0.005946231 10 1 -0.003178005 0.000393797 -0.000026899 11 1 -0.004855661 -0.000739122 0.004463623 12 1 0.000247308 -0.000698921 -0.003115423 13 1 0.004567567 0.000689265 -0.004765492 14 1 0.000228539 -0.000904229 -0.003063601 15 1 -0.003196774 0.000188489 0.000024922 16 1 -0.004461744 0.003569729 0.003376025 ------------------------------------------------------------------- Cartesian Forces: Max 0.037945234 RMS 0.009494657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017152732 RMS 0.006960324 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- 0.00622 0.01440 0.01740 0.01968 0.02555 Eigenvalues --- 0.03647 0.04284 0.04554 0.05741 0.05776 Eigenvalues --- 0.05845 0.06046 0.06635 0.07517 0.07563 Eigenvalues --- 0.07710 0.07725 0.07818 0.07928 0.08434 Eigenvalues --- 0.08897 0.09569 0.13180 0.15335 0.15375 Eigenvalues --- 0.15748 0.17683 0.32778 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34492 0.34598 0.38505 0.40380 0.40640 Eigenvalues --- 0.42628 0.595711000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.22185 0.22185 0.21938 0.21938 0.21938 D36 D16 D37 D12 D38 1 0.21938 0.21691 0.21691 0.20721 0.20721 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9398 Tangent TS vect // Eig F Eigenval 1 R1 0.05426 0.00014 0.00000 0.04284 2 R2 0.00409 0.00000 -0.02700 0.01440 3 R3 0.00301 0.00000 0.00000 0.01740 4 R4 -0.05426 -0.00014 0.00000 0.01968 5 R5 0.00000 0.00000 0.01457 0.02555 6 R6 0.57676 0.47266 0.00000 0.03647 7 R7 -0.00409 0.00000 0.00000 0.00622 8 R8 -0.00301 0.00000 0.00000 0.04554 9 R9 -0.05426 -0.00014 0.00000 0.05741 10 R10 -0.00301 0.00000 0.00000 0.05776 11 R11 -0.00409 0.00000 -0.01414 0.05845 12 R12 0.05426 0.00014 0.00000 0.06046 13 R13 0.00000 0.00000 0.00000 0.06635 14 R14 0.00301 0.00000 -0.00786 0.07517 15 R15 0.00409 0.00000 0.00000 0.07563 16 R16 -0.57676 -0.47266 0.00000 0.07710 17 A1 -0.02771 0.00072 0.00000 0.07725 18 A2 -0.01421 -0.03586 -0.00341 0.07818 19 A3 -0.02088 -0.03071 0.00000 0.07928 20 A4 0.00000 0.00000 0.00000 0.08434 21 A5 -0.00968 0.01051 0.00695 0.08897 22 A6 0.00968 -0.01051 0.00000 0.09569 23 A7 -0.10995 -0.09055 0.00000 0.13180 24 A8 0.02771 -0.00072 0.00000 0.15335 25 A9 0.01421 0.03586 0.00000 0.15375 26 A10 -0.03782 -0.10254 -0.01702 0.15748 27 A11 -0.00378 0.03369 0.00000 0.17683 28 A12 0.02088 0.03071 0.00597 0.32778 29 A13 -0.10995 -0.09055 0.00000 0.34436 30 A14 -0.00378 0.03369 0.00000 0.34436 31 A15 -0.03782 -0.10254 0.00000 0.34436 32 A16 0.01421 0.03586 -0.00105 0.34437 33 A17 0.02771 -0.00072 0.00000 0.34441 34 A18 0.02088 0.03071 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00968 -0.01051 -0.00741 0.34492 37 A21 -0.00968 0.01051 0.00000 0.34598 38 A22 -0.01421 -0.03586 0.00000 0.38505 39 A23 -0.02771 0.00072 0.00000 0.40380 40 A24 -0.02088 -0.03071 -0.00172 0.40640 41 A25 0.10995 0.09055 0.00000 0.42628 42 A26 0.03782 0.10254 0.05115 0.59571 43 A27 0.00378 -0.03369 0.000001000.00000 44 A28 0.10995 0.09055 0.000001000.00000 45 A29 0.00378 -0.03369 0.000001000.00000 46 A30 0.03782 0.10254 0.000001000.00000 47 D1 0.17092 0.22851 0.000001000.00000 48 D2 0.16943 0.23012 0.000001000.00000 49 D3 -0.00356 0.04319 0.000001000.00000 50 D4 -0.00505 0.04480 0.000001000.00000 51 D5 0.06199 0.05106 0.000001000.00000 52 D6 0.17092 0.22851 0.000001000.00000 53 D7 -0.00356 0.04319 0.000001000.00000 54 D8 0.06050 0.05267 0.000001000.00000 55 D9 0.16943 0.23012 0.000001000.00000 56 D10 -0.00505 0.04480 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.01047 0.02108 0.000001000.00000 59 D13 -0.00052 0.03305 0.000001000.00000 60 D14 0.00052 -0.03305 0.000001000.00000 61 D15 -0.00995 -0.01197 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.01047 -0.02108 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.00995 0.01197 0.000001000.00000 66 D20 -0.06199 -0.05106 0.000001000.00000 67 D21 -0.06050 -0.05267 0.000001000.00000 68 D22 0.00356 -0.04319 0.000001000.00000 69 D23 0.00505 -0.04480 0.000001000.00000 70 D24 -0.17092 -0.22851 0.000001000.00000 71 D25 -0.16943 -0.23012 0.000001000.00000 72 D26 0.00356 -0.04319 0.000001000.00000 73 D27 -0.17092 -0.22851 0.000001000.00000 74 D28 0.00505 -0.04480 0.000001000.00000 75 D29 -0.16943 -0.23012 0.000001000.00000 76 D30 0.06199 0.05106 0.000001000.00000 77 D31 0.06050 0.05267 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01047 0.02108 0.000001000.00000 80 D34 -0.00052 0.03305 0.000001000.00000 81 D35 0.00052 -0.03305 0.000001000.00000 82 D36 -0.00995 -0.01197 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.01047 -0.02108 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.00995 0.01197 0.000001000.00000 87 D41 -0.06199 -0.05106 0.000001000.00000 88 D42 -0.06050 -0.05267 0.000001000.00000 RFO step: Lambda0=4.284088291D-02 Lambda=-2.97228025D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.04468969 RMS(Int)= 0.00104860 Iteration 2 RMS(Cart)= 0.00153734 RMS(Int)= 0.00024972 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00024971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024971 ClnCor: largest displacement from symmetrization is 3.17D-06 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 -0.01166 0.00000 -0.00209 -0.00209 2.60865 R2 2.03391 -0.00283 0.00000 -0.00281 -0.00281 2.03109 R3 2.03614 -0.00254 0.00000 -0.00267 -0.00267 2.03348 R4 2.61074 -0.01166 0.00000 -0.00209 -0.00209 2.60865 R5 2.04036 -0.00611 0.00000 -0.00128 -0.00128 2.03908 R6 4.49647 0.00834 0.00000 -0.10531 -0.10531 4.39116 R7 2.03391 -0.00283 0.00000 -0.00281 -0.00281 2.03109 R8 2.03614 -0.00254 0.00000 -0.00267 -0.00267 2.03348 R9 2.61074 -0.01166 0.00000 -0.00209 -0.00209 2.60865 R10 2.03614 -0.00254 0.00000 -0.00267 -0.00267 2.03348 R11 2.03391 -0.00283 0.00000 -0.00281 -0.00281 2.03109 R12 2.61074 -0.01166 0.00000 -0.00209 -0.00209 2.60865 R13 2.04036 -0.00611 0.00000 -0.00128 -0.00128 2.03908 R14 2.03614 -0.00254 0.00000 -0.00267 -0.00267 2.03348 R15 2.03391 -0.00283 0.00000 -0.00281 -0.00281 2.03109 R16 4.49647 0.00834 0.00000 -0.10531 -0.10531 4.39116 A1 2.11508 -0.00114 0.00000 -0.00002 -0.00013 2.11495 A2 2.07867 -0.00031 0.00000 -0.00015 0.00043 2.07910 A3 2.01482 0.00189 0.00000 0.00425 0.00373 2.01855 A4 2.11388 0.00844 0.00000 -0.00554 -0.00581 2.10807 A5 2.06833 -0.00503 0.00000 -0.00233 -0.00261 2.06571 A6 2.06833 -0.00503 0.00000 -0.00233 -0.00261 2.06571 A7 1.59700 0.00941 0.00000 0.04281 0.04289 1.63989 A8 2.11508 -0.00114 0.00000 -0.00002 -0.00013 2.11495 A9 2.07867 -0.00031 0.00000 -0.00015 0.00043 2.07910 A10 1.73154 0.00166 0.00000 -0.00787 -0.00808 1.72347 A11 1.74907 -0.01271 0.00000 -0.04683 -0.04693 1.70214 A12 2.01482 0.00189 0.00000 0.00424 0.00373 2.01855 A13 1.59700 0.00941 0.00000 0.04281 0.04289 1.63989 A14 1.74907 -0.01271 0.00000 -0.04683 -0.04693 1.70214 A15 1.73154 0.00166 0.00000 -0.00787 -0.00808 1.72347 A16 2.07867 -0.00031 0.00000 -0.00015 0.00043 2.07910 A17 2.11508 -0.00114 0.00000 -0.00002 -0.00013 2.11495 A18 2.01482 0.00189 0.00000 0.00424 0.00373 2.01855 A19 2.11388 0.00844 0.00000 -0.00554 -0.00581 2.10807 A20 2.06833 -0.00503 0.00000 -0.00233 -0.00261 2.06571 A21 2.06833 -0.00503 0.00000 -0.00233 -0.00261 2.06571 A22 2.07867 -0.00031 0.00000 -0.00015 0.00043 2.07910 A23 2.11508 -0.00114 0.00000 -0.00002 -0.00013 2.11495 A24 2.01482 0.00189 0.00000 0.00425 0.00373 2.01855 A25 1.59700 0.00941 0.00000 0.04281 0.04289 1.63989 A26 1.73154 0.00166 0.00000 -0.00787 -0.00808 1.72347 A27 1.74907 -0.01271 0.00000 -0.04683 -0.04693 1.70214 A28 1.59700 0.00941 0.00000 0.04281 0.04289 1.63989 A29 1.74907 -0.01271 0.00000 -0.04683 -0.04693 1.70214 A30 1.73154 0.00166 0.00000 -0.00787 -0.00808 1.72347 D1 -2.98360 -0.00950 0.00000 -0.05826 -0.05821 -3.04181 D2 0.43379 -0.00190 0.00000 -0.01571 -0.01570 0.41809 D3 -0.26580 -0.00785 0.00000 -0.04625 -0.04626 -0.31207 D4 -3.13160 -0.00025 0.00000 -0.00370 -0.00375 -3.13535 D5 -1.52435 0.01715 0.00000 0.07568 0.07564 -1.44871 D6 2.98360 0.00950 0.00000 0.05826 0.05821 3.04181 D7 0.26580 0.00785 0.00000 0.04625 0.04626 0.31207 D8 1.34145 0.00955 0.00000 0.03312 0.03313 1.37458 D9 -0.43379 0.00190 0.00000 0.01571 0.01570 -0.41809 D10 3.13160 0.00025 0.00000 0.00370 0.00375 3.13535 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09329 0.00008 0.00000 0.00312 0.00254 2.09583 D13 -2.12821 -0.00101 0.00000 -0.00782 -0.00791 -2.13612 D14 2.12821 0.00101 0.00000 0.00782 0.00791 2.13612 D15 -2.06168 0.00108 0.00000 0.01094 0.01045 -2.05124 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09329 -0.00008 0.00000 -0.00312 -0.00254 -2.09583 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.06168 -0.00108 0.00000 -0.01094 -0.01045 2.05124 D20 1.52435 -0.01715 0.00000 -0.07568 -0.07564 1.44871 D21 -1.34145 -0.00955 0.00000 -0.03312 -0.03313 -1.37458 D22 -0.26580 -0.00785 0.00000 -0.04625 -0.04626 -0.31207 D23 -3.13160 -0.00025 0.00000 -0.00370 -0.00375 -3.13535 D24 -2.98360 -0.00950 0.00000 -0.05826 -0.05821 -3.04181 D25 0.43379 -0.00190 0.00000 -0.01571 -0.01570 0.41809 D26 0.26580 0.00785 0.00000 0.04625 0.04626 0.31207 D27 2.98360 0.00950 0.00000 0.05826 0.05821 3.04181 D28 3.13160 0.00025 0.00000 0.00370 0.00375 3.13535 D29 -0.43379 0.00190 0.00000 0.01571 0.01570 -0.41809 D30 1.52435 -0.01715 0.00000 -0.07568 -0.07564 1.44871 D31 -1.34145 -0.00955 0.00000 -0.03312 -0.03313 -1.37458 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09329 -0.00008 0.00000 -0.00312 -0.00254 -2.09583 D34 2.12821 0.00101 0.00000 0.00782 0.00791 2.13612 D35 -2.12821 -0.00101 0.00000 -0.00782 -0.00791 -2.13612 D36 2.06168 -0.00108 0.00000 -0.01094 -0.01045 2.05124 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09329 0.00008 0.00000 0.00312 0.00254 2.09583 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06168 0.00108 0.00000 0.01094 0.01045 -2.05124 D41 -1.52435 0.01715 0.00000 0.07568 0.07564 -1.44871 D42 1.34145 0.00955 0.00000 0.03312 0.03313 1.37458 Item Value Threshold Converged? Maximum Force 0.017153 0.000450 NO RMS Force 0.006960 0.000300 NO Maximum Displacement 0.125472 0.001800 NO RMS Displacement 0.044694 0.001200 NO Predicted change in Energy=-1.130766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705601 2.731684 0.019514 2 6 0 -1.343409 1.514391 -0.110903 3 6 0 -0.917540 0.413393 0.604674 4 6 0 0.761729 -0.122314 -0.909483 5 6 0 0.473611 0.934739 -1.749267 6 6 0 0.973668 2.195976 -1.494643 7 1 0 -1.085713 3.613562 -0.463207 8 1 0 -1.968109 1.353187 -0.975820 9 1 0 -0.366884 0.842376 -2.419607 10 1 0 1.807958 2.302913 -0.823488 11 1 0 0.829805 3.002488 -2.190384 12 1 0 -0.075000 2.903600 0.874331 13 1 0 -1.462909 -0.512396 0.578227 14 1 0 -0.289293 0.559562 1.465990 15 1 0 1.593665 -0.041126 -0.231829 16 1 0 0.452609 -1.123471 -1.148951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380438 0.000000 3 C 2.400375 1.380438 0.000000 4 C 3.340867 2.783548 2.323703 0.000000 5 C 2.783548 2.514318 2.783548 1.380438 0.000000 6 C 2.323703 2.783548 3.340867 2.400375 1.380438 7 H 1.074809 2.144072 3.377829 4.191536 3.355821 8 H 2.117751 1.079036 2.117751 3.103791 2.595249 9 H 3.103791 2.595249 3.103791 2.117751 1.079036 10 H 2.685605 3.325757 3.610854 2.642673 2.123547 11 H 2.704525 3.355821 4.191536 3.377829 2.144072 12 H 1.076069 2.123547 2.642673 3.610854 3.325757 13 H 3.377829 2.144072 1.074809 2.704525 3.355821 14 H 2.642673 2.123547 1.076069 2.685605 3.325757 15 H 3.610854 3.325757 2.685605 1.076069 2.123547 16 H 4.191536 3.355821 2.704525 1.074809 2.144072 6 7 8 9 10 6 C 0.000000 7 H 2.704525 0.000000 8 H 3.103791 2.480058 0.000000 9 H 2.117751 3.467519 2.215710 0.000000 10 H 1.076069 3.197019 3.896648 3.067687 0.000000 11 H 1.074809 2.650616 3.467519 2.480058 1.820602 12 H 2.685605 1.820602 3.067687 3.896648 2.605561 13 H 4.191536 4.272048 2.480058 3.467519 4.537548 14 H 3.610854 3.699054 3.067687 3.896648 3.560821 15 H 2.642673 4.537548 3.896648 3.067687 2.427035 16 H 3.377829 5.027540 3.467519 2.480058 3.699054 11 12 13 14 15 11 H 0.000000 12 H 3.197019 0.000000 13 H 5.027540 3.699054 0.000000 14 H 4.537548 2.427035 1.820602 0.000000 15 H 3.699054 3.560821 3.197019 2.605561 0.000000 16 H 4.272048 4.537548 2.650616 3.197019 1.820602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200187 1.161851 -0.202955 2 6 0 0.000000 1.257159 0.472380 3 6 0 1.200187 1.161851 -0.202955 4 6 0 1.200187 -1.161851 -0.202955 5 6 0 0.000000 -1.257159 0.472380 6 6 0 -1.200187 -1.161851 -0.202955 7 1 0 -2.136024 1.325308 0.299744 8 1 0 0.000000 1.107855 1.541036 9 1 0 0.000000 -1.107855 1.541036 10 1 0 -1.213518 -1.302781 -1.269672 11 1 0 -2.136024 -1.325308 0.299744 12 1 0 -1.213518 1.302781 -1.269672 13 1 0 2.136024 1.325308 0.299744 14 1 0 1.213518 1.302781 -1.269672 15 1 0 1.213518 -1.302781 -1.269672 16 1 0 2.136024 -1.325308 0.299744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4944946 3.6596416 2.3772026 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7084530559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.580691535 A.U. after 10 cycles Convg = 0.6774D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000310865 -0.006558839 -0.010185135 2 6 -0.006125070 0.007809315 0.028720559 3 6 0.000374135 0.000934017 -0.012076408 4 6 -0.011079014 0.004587716 -0.001749374 5 6 0.029923793 -0.003690726 -0.003783852 6 6 -0.011764014 -0.002905141 0.000141899 7 1 0.002471800 -0.002434512 -0.002548090 8 1 -0.005803428 0.002836542 0.009135888 9 1 0.009807620 -0.002143579 -0.004940227 10 1 -0.001529591 0.000376321 -0.000561399 11 1 -0.003320997 -0.000586538 0.002675138 12 1 -0.000335265 -0.000004684 -0.001638295 13 1 0.002738774 0.000485778 -0.003285201 14 1 -0.000399765 -0.000710214 -0.001460213 15 1 -0.001594091 -0.000329209 -0.000383317 16 1 -0.003054022 0.002333753 0.001938027 ------------------------------------------------------------------- Cartesian Forces: Max 0.029923793 RMS 0.007596376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013406339 RMS 0.005256298 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- 0.00614 0.01643 0.01686 0.01986 0.02678 Eigenvalues --- 0.03761 0.04244 0.04760 0.05674 0.05794 Eigenvalues --- 0.06109 0.06168 0.06776 0.07334 0.07416 Eigenvalues --- 0.07740 0.07762 0.07854 0.07866 0.08636 Eigenvalues --- 0.09113 0.09249 0.13692 0.15149 0.15177 Eigenvalues --- 0.15583 0.17938 0.32716 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34493 0.34598 0.38486 0.40359 0.40623 Eigenvalues --- 0.42593 0.589941000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.22091 0.22091 0.21847 0.21847 0.21847 D19 D16 D37 D12 D38 1 0.21847 0.21604 0.21604 0.20795 0.20795 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9254 Tangent TS vect // Eig F Eigenval 1 R1 0.05423 0.00032 0.00000 0.04244 2 R2 0.00409 0.00000 -0.02176 0.01643 3 R3 0.00301 0.00000 0.00000 0.01686 4 R4 -0.05423 -0.00032 0.00000 0.01986 5 R5 0.00000 0.00000 0.01454 0.02678 6 R6 0.57744 0.45865 0.00000 0.03761 7 R7 -0.00409 0.00000 0.00000 0.00614 8 R8 -0.00301 0.00000 0.00000 0.04760 9 R9 -0.05423 -0.00032 0.00000 0.05674 10 R10 -0.00301 0.00000 0.00000 0.05794 11 R11 -0.00409 0.00000 -0.01170 0.06109 12 R12 0.05423 0.00032 0.00000 0.06168 13 R13 0.00000 0.00000 0.00000 0.06776 14 R14 0.00301 0.00000 -0.00751 0.07334 15 R15 0.00409 0.00000 0.00000 0.07416 16 R16 -0.57744 -0.45865 0.00000 0.07740 17 A1 -0.02922 0.01089 0.00000 0.07762 18 A2 -0.01234 -0.04009 0.00000 0.07854 19 A3 -0.01957 -0.03366 -0.00009 0.07866 20 A4 0.00000 0.00000 0.00000 0.08636 21 A5 -0.00947 0.01223 0.00545 0.09113 22 A6 0.00947 -0.01223 0.00000 0.09249 23 A7 -0.10950 -0.08811 0.00000 0.13692 24 A8 0.02922 -0.01089 0.00000 0.15149 25 A9 0.01234 0.04009 0.00000 0.15177 26 A10 -0.03822 -0.10392 -0.01180 0.15583 27 A11 -0.00361 0.03694 0.00000 0.17938 28 A12 0.01957 0.03366 0.00483 0.32716 29 A13 -0.10950 -0.08811 0.00000 0.34436 30 A14 -0.00361 0.03694 0.00000 0.34436 31 A15 -0.03822 -0.10392 0.00000 0.34436 32 A16 0.01234 0.04009 -0.00046 0.34438 33 A17 0.02922 -0.01089 0.00000 0.34441 34 A18 0.01957 0.03366 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00947 -0.01223 -0.00457 0.34493 37 A21 -0.00947 0.01223 0.00000 0.34598 38 A22 -0.01234 -0.04009 0.00000 0.38486 39 A23 -0.02922 0.01089 0.00000 0.40359 40 A24 -0.01957 -0.03366 -0.00027 0.40623 41 A25 0.10950 0.08811 0.00000 0.42593 42 A26 0.03822 0.10392 0.03660 0.58994 43 A27 0.00361 -0.03694 0.000001000.00000 44 A28 0.10950 0.08811 0.000001000.00000 45 A29 0.00361 -0.03694 0.000001000.00000 46 A30 0.03822 0.10392 0.000001000.00000 47 D1 0.17070 0.23135 0.000001000.00000 48 D2 0.16902 0.23352 0.000001000.00000 49 D3 -0.00381 0.04844 0.000001000.00000 50 D4 -0.00549 0.05062 0.000001000.00000 51 D5 0.06176 0.04970 0.000001000.00000 52 D6 0.17070 0.23135 0.000001000.00000 53 D7 -0.00381 0.04844 0.000001000.00000 54 D8 0.06008 0.05187 0.000001000.00000 55 D9 0.16902 0.23352 0.000001000.00000 56 D10 -0.00549 0.05062 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00908 0.02972 0.000001000.00000 59 D13 0.00159 0.04978 0.000001000.00000 60 D14 -0.00159 -0.04978 0.000001000.00000 61 D15 -0.01067 -0.02006 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00908 -0.02972 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01067 0.02006 0.000001000.00000 66 D20 -0.06176 -0.04970 0.000001000.00000 67 D21 -0.06008 -0.05187 0.000001000.00000 68 D22 0.00381 -0.04844 0.000001000.00000 69 D23 0.00549 -0.05062 0.000001000.00000 70 D24 -0.17070 -0.23135 0.000001000.00000 71 D25 -0.16902 -0.23352 0.000001000.00000 72 D26 0.00381 -0.04844 0.000001000.00000 73 D27 -0.17070 -0.23135 0.000001000.00000 74 D28 0.00549 -0.05062 0.000001000.00000 75 D29 -0.16902 -0.23352 0.000001000.00000 76 D30 0.06176 0.04970 0.000001000.00000 77 D31 0.06008 0.05187 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00908 0.02972 0.000001000.00000 80 D34 0.00159 0.04978 0.000001000.00000 81 D35 -0.00159 -0.04978 0.000001000.00000 82 D36 -0.01067 -0.02006 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00908 -0.02972 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01067 0.02006 0.000001000.00000 87 D41 -0.06176 -0.04970 0.000001000.00000 88 D42 -0.06008 -0.05187 0.000001000.00000 RFO step: Lambda0=4.244398680D-02 Lambda=-2.21757484D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.04339321 RMS(Int)= 0.00102836 Iteration 2 RMS(Cart)= 0.00156425 RMS(Int)= 0.00020377 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00020377 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020377 ClnCor: largest displacement from symmetrization is 2.55D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60865 -0.00810 0.00000 -0.00173 -0.00173 2.60692 R2 2.03109 -0.00173 0.00000 -0.00187 -0.00187 2.02922 R3 2.03348 -0.00150 0.00000 -0.00157 -0.00157 2.03191 R4 2.60865 -0.00810 0.00000 -0.00173 -0.00173 2.60692 R5 2.03908 -0.00439 0.00000 -0.00051 -0.00051 2.03857 R6 4.39116 0.00511 0.00000 -0.10681 -0.10681 4.28435 R7 2.03109 -0.00173 0.00000 -0.00187 -0.00187 2.02922 R8 2.03348 -0.00150 0.00000 -0.00157 -0.00157 2.03191 R9 2.60865 -0.00810 0.00000 -0.00173 -0.00173 2.60692 R10 2.03348 -0.00150 0.00000 -0.00157 -0.00157 2.03191 R11 2.03109 -0.00173 0.00000 -0.00187 -0.00187 2.02922 R12 2.60865 -0.00810 0.00000 -0.00173 -0.00173 2.60692 R13 2.03908 -0.00439 0.00000 -0.00051 -0.00051 2.03857 R14 2.03348 -0.00150 0.00000 -0.00157 -0.00157 2.03191 R15 2.03109 -0.00173 0.00000 -0.00187 -0.00187 2.02922 R16 4.39116 0.00511 0.00000 -0.10681 -0.10681 4.28435 A1 2.11495 -0.00104 0.00000 -0.00220 -0.00246 2.11250 A2 2.07910 -0.00002 0.00000 -0.00018 0.00036 2.07945 A3 2.01855 0.00111 0.00000 0.00149 0.00123 2.01978 A4 2.10807 0.00644 0.00000 -0.00494 -0.00516 2.10291 A5 2.06571 -0.00392 0.00000 -0.00252 -0.00271 2.06300 A6 2.06571 -0.00392 0.00000 -0.00252 -0.00271 2.06300 A7 1.63989 0.00701 0.00000 0.04296 0.04284 1.68273 A8 2.11495 -0.00104 0.00000 -0.00220 -0.00246 2.11250 A9 2.07910 -0.00002 0.00000 -0.00018 0.00036 2.07945 A10 1.72347 0.00186 0.00000 -0.00081 -0.00087 1.72259 A11 1.70214 -0.00943 0.00000 -0.04203 -0.04203 1.66011 A12 2.01855 0.00111 0.00000 0.00149 0.00123 2.01978 A13 1.63989 0.00701 0.00000 0.04296 0.04284 1.68273 A14 1.70214 -0.00943 0.00000 -0.04203 -0.04203 1.66011 A15 1.72347 0.00186 0.00000 -0.00081 -0.00087 1.72259 A16 2.07910 -0.00002 0.00000 -0.00018 0.00036 2.07945 A17 2.11495 -0.00104 0.00000 -0.00220 -0.00246 2.11250 A18 2.01855 0.00111 0.00000 0.00149 0.00123 2.01978 A19 2.10807 0.00644 0.00000 -0.00494 -0.00516 2.10291 A20 2.06571 -0.00392 0.00000 -0.00252 -0.00271 2.06300 A21 2.06571 -0.00392 0.00000 -0.00252 -0.00271 2.06300 A22 2.07910 -0.00002 0.00000 -0.00018 0.00036 2.07945 A23 2.11495 -0.00104 0.00000 -0.00220 -0.00246 2.11250 A24 2.01855 0.00111 0.00000 0.00149 0.00123 2.01978 A25 1.63989 0.00701 0.00000 0.04295 0.04284 1.68273 A26 1.72347 0.00186 0.00000 -0.00081 -0.00087 1.72259 A27 1.70214 -0.00943 0.00000 -0.04203 -0.04203 1.66011 A28 1.63989 0.00701 0.00000 0.04295 0.04284 1.68273 A29 1.70214 -0.00943 0.00000 -0.04203 -0.04203 1.66011 A30 1.72347 0.00186 0.00000 -0.00081 -0.00087 1.72259 D1 -3.04181 -0.00696 0.00000 -0.04991 -0.04993 -3.09174 D2 0.41809 -0.00128 0.00000 -0.01414 -0.01416 0.40393 D3 -0.31207 -0.00655 0.00000 -0.05204 -0.05205 -0.36412 D4 -3.13535 -0.00087 0.00000 -0.01626 -0.01628 3.13156 D5 -1.44871 0.01341 0.00000 0.07581 0.07582 -1.37289 D6 3.04181 0.00696 0.00000 0.04991 0.04993 3.09174 D7 0.31207 0.00655 0.00000 0.05203 0.05205 0.36412 D8 1.37458 0.00773 0.00000 0.04004 0.04005 1.41462 D9 -0.41809 0.00128 0.00000 0.01414 0.01416 -0.40393 D10 3.13535 0.00087 0.00000 0.01626 0.01628 -3.13156 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09583 -0.00014 0.00000 0.00152 0.00100 2.09682 D13 -2.13612 -0.00085 0.00000 -0.00731 -0.00757 -2.14370 D14 2.13612 0.00085 0.00000 0.00731 0.00757 2.14370 D15 -2.05124 0.00071 0.00000 0.00883 0.00857 -2.04267 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09583 0.00014 0.00000 -0.00152 -0.00100 -2.09682 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.05124 -0.00071 0.00000 -0.00883 -0.00857 2.04267 D20 1.44871 -0.01341 0.00000 -0.07581 -0.07582 1.37289 D21 -1.37458 -0.00773 0.00000 -0.04004 -0.04005 -1.41462 D22 -0.31207 -0.00655 0.00000 -0.05203 -0.05205 -0.36412 D23 -3.13535 -0.00087 0.00000 -0.01626 -0.01628 3.13156 D24 -3.04181 -0.00696 0.00000 -0.04991 -0.04993 -3.09174 D25 0.41809 -0.00128 0.00000 -0.01414 -0.01416 0.40393 D26 0.31207 0.00655 0.00000 0.05204 0.05205 0.36412 D27 3.04181 0.00696 0.00000 0.04991 0.04993 3.09174 D28 3.13535 0.00087 0.00000 0.01626 0.01628 -3.13156 D29 -0.41809 0.00128 0.00000 0.01414 0.01416 -0.40393 D30 1.44871 -0.01341 0.00000 -0.07582 -0.07582 1.37289 D31 -1.37458 -0.00773 0.00000 -0.04004 -0.04005 -1.41462 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09583 0.00014 0.00000 -0.00152 -0.00100 -2.09682 D34 2.13612 0.00085 0.00000 0.00731 0.00757 2.14370 D35 -2.13612 -0.00085 0.00000 -0.00731 -0.00757 -2.14370 D36 2.05124 -0.00071 0.00000 -0.00883 -0.00857 2.04267 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09583 -0.00014 0.00000 0.00152 0.00100 2.09682 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.05124 0.00071 0.00000 0.00883 0.00857 -2.04267 D41 -1.44871 0.01341 0.00000 0.07582 0.07582 -1.37289 D42 1.37458 0.00773 0.00000 0.04004 0.04005 1.41462 Item Value Threshold Converged? Maximum Force 0.013406 0.000450 NO RMS Force 0.005256 0.000300 NO Maximum Displacement 0.124302 0.001800 NO RMS Displacement 0.043345 0.001200 NO Predicted change in Energy=-8.745363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687558 2.722322 -0.000534 2 6 0 -1.361981 1.522033 -0.087354 3 6 0 -0.899045 0.408979 0.583377 4 6 0 0.739378 -0.113698 -0.893949 5 6 0 0.499162 0.928304 -1.765503 6 6 0 0.950864 2.199644 -1.477860 7 1 0 -1.064452 3.605224 -0.481702 8 1 0 -2.033887 1.373748 -0.918188 9 1 0 -0.302828 0.821518 -2.479043 10 1 0 1.755913 2.322988 -0.775847 11 1 0 0.808662 3.007677 -2.170645 12 1 0 -0.021126 2.889886 0.826468 13 1 0 -1.441354 -0.517514 0.558919 14 1 0 -0.235981 0.539706 1.419677 15 1 0 1.541059 -0.027192 -0.182638 16 1 0 0.431760 -1.115061 -1.130024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379521 0.000000 3 C 2.395252 1.379521 0.000000 4 C 3.298082 2.782431 2.267182 0.000000 5 C 2.782431 2.575374 2.782431 1.379521 0.000000 6 C 2.267182 2.782431 3.298082 2.395252 1.379521 7 H 1.073820 2.140963 3.373090 4.153809 3.355433 8 H 2.115028 1.078763 2.115028 3.147075 2.707896 9 H 3.147075 2.707896 3.147075 2.115028 1.078763 10 H 2.594442 3.291932 3.543970 2.642865 2.122260 11 H 2.651318 3.355433 4.153809 3.373090 2.140963 12 H 1.075240 2.122260 2.642865 3.543970 3.291932 13 H 3.373090 2.140963 1.073820 2.651318 3.355433 14 H 2.642865 2.122260 1.075240 2.594442 3.291932 15 H 3.543970 3.291932 2.594442 1.075240 2.122260 16 H 4.153809 3.355433 2.651318 1.073820 2.140963 6 7 8 9 10 6 C 0.000000 7 H 2.651318 0.000000 8 H 3.147075 2.471803 0.000000 9 H 2.115028 3.509766 2.395368 0.000000 10 H 1.075240 3.112091 3.909464 3.064915 0.000000 11 H 1.073820 2.591939 3.509766 2.471803 1.819765 12 H 2.594442 1.819765 3.064915 3.909464 2.458995 13 H 4.153809 4.268714 2.471803 3.509766 4.480243 14 H 3.543970 3.701217 3.064915 3.909464 3.459489 15 H 2.642865 4.480243 3.909464 3.064915 2.433394 16 H 3.373090 4.994003 3.509766 2.471803 3.701217 11 12 13 14 15 11 H 0.000000 12 H 3.112091 0.000000 13 H 4.994003 3.701217 0.000000 14 H 4.480243 2.433394 1.819765 0.000000 15 H 3.701217 3.459489 3.112091 2.458995 0.000000 16 H 4.268714 4.480243 2.591939 3.112091 1.819765 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197626 1.133591 -0.200072 2 6 0 0.000000 1.287687 0.467030 3 6 0 1.197626 1.133591 -0.200072 4 6 0 1.197626 -1.133591 -0.200072 5 6 0 0.000000 -1.287687 0.467030 6 6 0 -1.197626 -1.133591 -0.200072 7 1 0 -2.134357 1.295970 0.299184 8 1 0 0.000000 1.197684 1.542032 9 1 0 0.000000 -1.197684 1.542032 10 1 0 -1.216697 -1.229498 -1.270857 11 1 0 -2.134357 -1.295970 0.299184 12 1 0 -1.216697 1.229498 -1.270857 13 1 0 2.134357 1.295970 0.299184 14 1 0 1.216697 1.229498 -1.270857 15 1 0 1.216697 -1.229498 -1.270857 16 1 0 2.134357 -1.295970 0.299184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5126292 3.7147707 2.4018576 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4925443666 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.589436851 A.U. after 10 cycles Convg = 0.6376D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000462295 -0.004558849 -0.009743788 2 6 -0.002236189 0.005619734 0.021454376 3 6 0.000813142 -0.000721118 -0.010712470 4 6 -0.010365496 0.002845008 -0.000632955 5 6 0.022177838 -0.002168648 -0.000559177 6 6 -0.010716343 -0.000992722 0.000335727 7 1 0.001248368 -0.001366836 -0.001522109 8 1 -0.004644683 0.002376102 0.007731402 9 1 0.008279884 -0.001746997 -0.003922376 10 1 -0.000210174 0.000246035 -0.001197817 11 1 -0.001944522 -0.000348264 0.001356844 12 1 -0.001036772 0.000509730 -0.000452493 13 1 0.001396493 0.000253423 -0.001931079 14 1 -0.001127020 -0.000477449 -0.000203318 15 1 -0.000300422 -0.000741144 -0.000948643 16 1 -0.001796397 0.001271995 0.000947875 ------------------------------------------------------------------- Cartesian Forces: Max 0.022177838 RMS 0.005881851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010015732 RMS 0.003830288 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- 0.00606 0.01621 0.01670 0.02002 0.02754 Eigenvalues --- 0.03873 0.04198 0.04965 0.05595 0.05818 Eigenvalues --- 0.06250 0.06373 0.06808 0.07162 0.07162 Eigenvalues --- 0.07817 0.07881 0.07897 0.07945 0.08875 Eigenvalues --- 0.08947 0.09304 0.14246 0.14982 0.14996 Eigenvalues --- 0.15540 0.18216 0.32642 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34494 0.34598 0.38475 0.40353 0.40619 Eigenvalues --- 0.42528 0.586121000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.22010 0.22010 0.21757 0.21757 0.21757 D19 D37 D16 D38 D12 1 0.21757 0.21504 0.21504 0.20869 0.20869 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.9032 Tangent TS vect // Eig F Eigenval 1 R1 0.05415 0.00043 0.00000 0.04198 2 R2 0.00410 0.00000 0.00000 0.01621 3 R3 0.00301 0.00000 -0.01700 0.01670 4 R4 -0.05415 -0.00043 0.00000 0.02002 5 R5 0.00000 0.00000 0.01147 0.02754 6 R6 0.57825 0.43833 0.00000 0.03873 7 R7 -0.00410 0.00000 0.00000 0.00606 8 R8 -0.00301 0.00000 0.00000 0.04965 9 R9 -0.05415 -0.00043 0.00000 0.05595 10 R10 -0.00301 0.00000 0.00000 0.05818 11 R11 -0.00410 0.00000 0.00000 0.06250 12 R12 0.05415 0.00043 -0.00768 0.06373 13 R13 0.00000 0.00000 0.00000 0.06808 14 R14 0.00301 0.00000 0.00693 0.07162 15 R15 0.00410 0.00000 0.00000 0.07162 16 R16 -0.57825 -0.43833 0.00000 0.07817 17 A1 -0.03163 0.02151 0.00000 0.07881 18 A2 -0.01119 -0.04564 0.00000 0.07897 19 A3 -0.01877 -0.03718 0.00140 0.07945 20 A4 0.00000 0.00000 0.00000 0.08875 21 A5 -0.00910 0.01372 0.00000 0.08947 22 A6 0.00910 -0.01372 0.00366 0.09304 23 A7 -0.10927 -0.08458 0.00000 0.14246 24 A8 0.03163 -0.02151 0.00000 0.14982 25 A9 0.01119 0.04564 0.00000 0.14996 26 A10 -0.03879 -0.10557 -0.00766 0.15540 27 A11 -0.00330 0.04197 0.00000 0.18216 28 A12 0.01877 0.03718 0.00404 0.32642 29 A13 -0.10927 -0.08458 0.00000 0.34436 30 A14 -0.00330 0.04197 0.00000 0.34436 31 A15 -0.03879 -0.10557 0.00000 0.34436 32 A16 0.01119 0.04564 -0.00047 0.34438 33 A17 0.03163 -0.02151 0.00000 0.34441 34 A18 0.01877 0.03718 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00910 -0.01372 -0.00261 0.34494 37 A21 -0.00910 0.01372 0.00000 0.34598 38 A22 -0.01119 -0.04564 0.00000 0.38475 39 A23 -0.03163 0.02151 0.00000 0.40353 40 A24 -0.01877 -0.03718 0.00205 0.40619 41 A25 0.10927 0.08458 0.00000 0.42528 42 A26 0.03879 0.10557 0.02573 0.58612 43 A27 0.00330 -0.04197 0.000001000.00000 44 A28 0.10927 0.08458 0.000001000.00000 45 A29 0.00330 -0.04197 0.000001000.00000 46 A30 0.03879 0.10557 0.000001000.00000 47 D1 0.17015 0.23450 0.000001000.00000 48 D2 0.16834 0.23722 0.000001000.00000 49 D3 -0.00411 0.05630 0.000001000.00000 50 D4 -0.00592 0.05902 0.000001000.00000 51 D5 0.06125 0.04741 0.000001000.00000 52 D6 0.17015 0.23450 0.000001000.00000 53 D7 -0.00411 0.05630 0.000001000.00000 54 D8 0.05945 0.05013 0.000001000.00000 55 D9 0.16834 0.23722 0.000001000.00000 56 D10 -0.00592 0.05902 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00763 0.03993 0.000001000.00000 59 D13 0.00400 0.06840 0.000001000.00000 60 D14 -0.00400 -0.06840 0.000001000.00000 61 D15 -0.01163 -0.02846 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00763 -0.03993 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01163 0.02846 0.000001000.00000 66 D20 -0.06125 -0.04741 0.000001000.00000 67 D21 -0.05945 -0.05013 0.000001000.00000 68 D22 0.00411 -0.05630 0.000001000.00000 69 D23 0.00592 -0.05902 0.000001000.00000 70 D24 -0.17015 -0.23450 0.000001000.00000 71 D25 -0.16834 -0.23722 0.000001000.00000 72 D26 0.00411 -0.05630 0.000001000.00000 73 D27 -0.17015 -0.23450 0.000001000.00000 74 D28 0.00592 -0.05902 0.000001000.00000 75 D29 -0.16834 -0.23722 0.000001000.00000 76 D30 0.06125 0.04741 0.000001000.00000 77 D31 0.05945 0.05013 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00763 0.03993 0.000001000.00000 80 D34 0.00400 0.06840 0.000001000.00000 81 D35 -0.00400 -0.06840 0.000001000.00000 82 D36 -0.01163 -0.02846 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00763 -0.03993 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01163 0.02846 0.000001000.00000 87 D41 -0.06125 -0.04741 0.000001000.00000 88 D42 -0.05945 -0.05013 0.000001000.00000 RFO step: Lambda0=4.197697401D-02 Lambda=-1.51304748D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.04012620 RMS(Int)= 0.00096137 Iteration 2 RMS(Cart)= 0.00147907 RMS(Int)= 0.00019047 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00019047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019047 ClnCor: largest displacement from symmetrization is 1.41D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60692 -0.00472 0.00000 0.00111 0.00111 2.60803 R2 2.02922 -0.00088 0.00000 -0.00077 -0.00077 2.02846 R3 2.03191 -0.00091 0.00000 -0.00115 -0.00115 2.03076 R4 2.60692 -0.00472 0.00000 0.00111 0.00111 2.60803 R5 2.03857 -0.00339 0.00000 -0.00073 -0.00073 2.03783 R6 4.28435 0.00355 0.00000 -0.10472 -0.10472 4.17963 R7 2.02922 -0.00088 0.00000 -0.00077 -0.00077 2.02846 R8 2.03191 -0.00091 0.00000 -0.00115 -0.00115 2.03076 R9 2.60692 -0.00472 0.00000 0.00111 0.00111 2.60803 R10 2.03191 -0.00091 0.00000 -0.00115 -0.00115 2.03076 R11 2.02922 -0.00088 0.00000 -0.00077 -0.00077 2.02846 R12 2.60692 -0.00472 0.00000 0.00111 0.00111 2.60803 R13 2.03857 -0.00339 0.00000 -0.00073 -0.00073 2.03783 R14 2.03191 -0.00091 0.00000 -0.00115 -0.00115 2.03076 R15 2.02922 -0.00088 0.00000 -0.00077 -0.00077 2.02846 R16 4.28435 0.00355 0.00000 -0.10472 -0.10472 4.17963 A1 2.11250 -0.00086 0.00000 -0.00300 -0.00340 2.10909 A2 2.07945 0.00002 0.00000 -0.00161 -0.00124 2.07822 A3 2.01978 0.00054 0.00000 -0.00195 -0.00204 2.01773 A4 2.10291 0.00533 0.00000 -0.00223 -0.00245 2.10046 A5 2.06300 -0.00318 0.00000 -0.00312 -0.00319 2.05981 A6 2.06300 -0.00318 0.00000 -0.00312 -0.00319 2.05981 A7 1.68273 0.00486 0.00000 0.04101 0.04066 1.72339 A8 2.11250 -0.00086 0.00000 -0.00300 -0.00340 2.10909 A9 2.07945 0.00002 0.00000 -0.00161 -0.00124 2.07822 A10 1.72259 0.00196 0.00000 0.00540 0.00546 1.72805 A11 1.66011 -0.00638 0.00000 -0.03210 -0.03199 1.62812 A12 2.01978 0.00054 0.00000 -0.00195 -0.00204 2.01773 A13 1.68273 0.00486 0.00000 0.04101 0.04066 1.72339 A14 1.66011 -0.00638 0.00000 -0.03210 -0.03199 1.62812 A15 1.72259 0.00196 0.00000 0.00540 0.00546 1.72805 A16 2.07945 0.00002 0.00000 -0.00161 -0.00124 2.07822 A17 2.11250 -0.00086 0.00000 -0.00300 -0.00340 2.10909 A18 2.01978 0.00054 0.00000 -0.00195 -0.00204 2.01773 A19 2.10291 0.00533 0.00000 -0.00223 -0.00245 2.10046 A20 2.06300 -0.00318 0.00000 -0.00312 -0.00319 2.05981 A21 2.06300 -0.00318 0.00000 -0.00312 -0.00319 2.05981 A22 2.07945 0.00002 0.00000 -0.00161 -0.00124 2.07822 A23 2.11250 -0.00086 0.00000 -0.00300 -0.00340 2.10909 A24 2.01978 0.00054 0.00000 -0.00195 -0.00204 2.01773 A25 1.68273 0.00486 0.00000 0.04101 0.04066 1.72339 A26 1.72259 0.00196 0.00000 0.00540 0.00546 1.72805 A27 1.66011 -0.00638 0.00000 -0.03210 -0.03199 1.62812 A28 1.68273 0.00486 0.00000 0.04101 0.04066 1.72339 A29 1.66011 -0.00638 0.00000 -0.03210 -0.03199 1.62812 A30 1.72259 0.00196 0.00000 0.00540 0.00546 1.72805 D1 -3.09174 -0.00474 0.00000 -0.04129 -0.04140 -3.13314 D2 0.40393 -0.00082 0.00000 -0.01404 -0.01409 0.38985 D3 -0.36412 -0.00544 0.00000 -0.05985 -0.05986 -0.42398 D4 3.13156 -0.00151 0.00000 -0.03261 -0.03255 3.09901 D5 -1.37289 0.01002 0.00000 0.07357 0.07366 -1.29923 D6 3.09174 0.00474 0.00000 0.04129 0.04140 3.13314 D7 0.36412 0.00544 0.00000 0.05985 0.05986 0.42398 D8 1.41462 0.00609 0.00000 0.04633 0.04635 1.46097 D9 -0.40393 0.00082 0.00000 0.01404 0.01409 -0.38985 D10 -3.13156 0.00151 0.00000 0.03261 0.03255 -3.09901 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09682 -0.00032 0.00000 -0.00056 -0.00096 2.09586 D13 -2.14370 -0.00080 0.00000 -0.00858 -0.00895 -2.15264 D14 2.14370 0.00080 0.00000 0.00858 0.00895 2.15264 D15 -2.04267 0.00048 0.00000 0.00802 0.00799 -2.03468 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09682 0.00032 0.00000 0.00056 0.00096 -2.09586 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.04267 -0.00048 0.00000 -0.00802 -0.00799 2.03468 D20 1.37289 -0.01002 0.00000 -0.07357 -0.07366 1.29923 D21 -1.41462 -0.00609 0.00000 -0.04633 -0.04635 -1.46097 D22 -0.36412 -0.00544 0.00000 -0.05985 -0.05986 -0.42398 D23 3.13156 -0.00151 0.00000 -0.03261 -0.03255 3.09901 D24 -3.09174 -0.00474 0.00000 -0.04129 -0.04140 -3.13314 D25 0.40393 -0.00082 0.00000 -0.01404 -0.01409 0.38985 D26 0.36412 0.00544 0.00000 0.05985 0.05986 0.42398 D27 3.09174 0.00474 0.00000 0.04129 0.04140 3.13314 D28 -3.13156 0.00151 0.00000 0.03261 0.03255 -3.09901 D29 -0.40393 0.00082 0.00000 0.01404 0.01409 -0.38985 D30 1.37289 -0.01002 0.00000 -0.07357 -0.07366 1.29923 D31 -1.41462 -0.00609 0.00000 -0.04633 -0.04635 -1.46097 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09682 0.00032 0.00000 0.00056 0.00096 -2.09586 D34 2.14370 0.00080 0.00000 0.00858 0.00895 2.15264 D35 -2.14370 -0.00080 0.00000 -0.00858 -0.00895 -2.15264 D36 2.04267 -0.00048 0.00000 -0.00802 -0.00799 2.03468 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09682 -0.00032 0.00000 -0.00056 -0.00096 2.09586 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.04267 0.00048 0.00000 0.00802 0.00799 -2.03468 D41 -1.37289 0.01002 0.00000 0.07357 0.07366 -1.29923 D42 1.41462 0.00609 0.00000 0.04633 0.04635 1.46097 Item Value Threshold Converged? Maximum Force 0.010016 0.000450 NO RMS Force 0.003830 0.000300 NO Maximum Displacement 0.134211 0.001800 NO RMS Displacement 0.040024 0.001200 NO Predicted change in Energy=-6.260229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670086 2.715181 -0.021152 2 6 0 -1.375453 1.529649 -0.062060 3 6 0 -0.881515 0.402471 0.562599 4 6 0 0.716860 -0.107431 -0.878618 5 6 0 0.526122 0.923022 -1.776665 6 6 0 0.928289 2.205280 -1.462369 7 1 0 -1.050521 3.598608 -0.497645 8 1 0 -2.095612 1.395726 -0.853470 9 1 0 -0.231807 0.801149 -2.534020 10 1 0 1.710434 2.344632 -0.738721 11 1 0 0.790822 3.011196 -2.157941 12 1 0 0.023074 2.882921 0.782731 13 1 0 -1.427198 -0.521671 0.542355 14 1 0 -0.193164 0.517601 1.379762 15 1 0 1.494196 -0.020688 -0.141691 16 1 0 0.414145 -1.109083 -1.117941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380110 0.000000 3 C 2.394598 1.380110 0.000000 4 C 3.259756 2.779311 2.211766 0.000000 5 C 2.779311 2.631322 2.779311 1.380110 0.000000 6 C 2.211766 2.779311 3.259756 2.394598 1.380110 7 H 1.073415 2.139137 3.371643 4.123530 3.358638 8 H 2.113254 1.078376 2.113254 3.189062 2.819437 9 H 3.189062 2.819437 3.189062 2.113254 1.078376 10 H 2.513780 3.262633 3.490505 2.649410 2.121532 11 H 2.605330 3.358638 4.123530 3.371643 2.139137 12 H 1.074633 2.121532 2.649410 3.490505 3.262633 13 H 3.371643 2.139137 1.073415 2.605330 3.358638 14 H 2.649410 2.121532 1.074633 2.513780 3.262633 15 H 3.490505 3.262633 2.513780 1.074633 2.121532 16 H 4.123530 3.358638 2.605330 1.073415 2.139137 6 7 8 9 10 6 C 0.000000 7 H 2.605330 0.000000 8 H 3.189062 2.464045 0.000000 9 H 2.113254 3.555685 2.579058 0.000000 10 H 1.074633 3.041947 3.924230 3.062309 0.000000 11 H 1.073415 2.547975 3.555685 2.464045 1.817740 12 H 2.513780 1.817740 3.062309 3.924230 2.334900 13 H 4.123530 4.266168 2.464045 3.555685 4.438647 14 H 3.490505 3.708412 3.062309 3.924230 3.383741 15 H 2.649410 4.438647 3.924230 3.062309 2.449070 16 H 3.371643 4.969141 3.555685 2.464045 3.708412 11 12 13 14 15 11 H 0.000000 12 H 3.041947 0.000000 13 H 4.969141 3.708412 0.000000 14 H 4.438647 2.449070 1.817740 0.000000 15 H 3.708412 3.383741 3.041947 2.334900 0.000000 16 H 4.266168 4.438647 2.547975 3.041947 1.817740 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197299 1.105883 -0.195854 2 6 0 0.000000 1.315661 0.457731 3 6 0 1.197299 1.105883 -0.195854 4 6 0 1.197299 -1.105883 -0.195854 5 6 0 0.000000 -1.315661 0.457731 6 6 0 -1.197299 -1.105883 -0.195854 7 1 0 -2.133084 1.273988 0.302409 8 1 0 0.000000 1.289529 1.535790 9 1 0 0.000000 -1.289529 1.535790 10 1 0 -1.224535 -1.167450 -1.268376 11 1 0 -2.133084 -1.273988 0.302409 12 1 0 -1.224535 1.167450 -1.268376 13 1 0 2.133084 1.273988 0.302409 14 1 0 1.224535 1.167450 -1.268376 15 1 0 1.224535 -1.167450 -1.268376 16 1 0 2.133084 -1.273988 0.302409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5257633 3.7685130 2.4200280 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.1561153174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B2) (B1) Virtual (A2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.595661528 A.U. after 10 cycles Convg = 0.5819D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000104063 -0.003374080 -0.008006209 2 6 0.000354408 0.003810301 0.015224041 3 6 0.000333234 -0.000867302 -0.008638945 4 6 -0.008439999 0.001931470 -0.000728327 5 6 0.015591891 -0.001050647 0.001484762 6 6 -0.008669170 -0.000575308 -0.000095591 7 1 0.000360386 -0.000709483 -0.000707879 8 1 -0.003491856 0.001923282 0.006354955 9 1 0.006781358 -0.001354003 -0.002908160 10 1 0.000839823 0.000080580 -0.001635372 11 1 -0.000919126 -0.000301302 0.000445827 12 1 -0.001550720 0.000843193 0.000520124 13 1 0.000445296 0.000219302 -0.000942314 14 1 -0.001647957 -0.000220435 0.000788595 15 1 0.000742585 -0.000983048 -0.001366901 16 1 -0.000834216 0.000627482 0.000211392 ------------------------------------------------------------------- Cartesian Forces: Max 0.015591891 RMS 0.004390916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006989725 RMS 0.002717965 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- 0.00600 0.01553 0.01713 0.02013 0.02782 Eigenvalues --- 0.03971 0.04142 0.05124 0.05517 0.05901 Eigenvalues --- 0.06307 0.06540 0.06773 0.06912 0.07102 Eigenvalues --- 0.07899 0.07969 0.08023 0.08055 0.08710 Eigenvalues --- 0.09145 0.09504 0.14797 0.14852 0.14856 Eigenvalues --- 0.15533 0.18510 0.32559 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34495 0.34598 0.38466 0.40371 0.40578 Eigenvalues --- 0.42440 0.583071000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21938 0.21938 0.21668 0.21668 0.21668 D40 D16 D37 D12 D38 1 0.21668 0.21398 0.21398 0.20931 0.20931 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8720 Tangent TS vect // Eig F Eigenval 1 R1 0.05398 0.00046 0.00000 0.04142 2 R2 0.00410 0.00000 0.00000 0.01553 3 R3 0.00301 0.00000 -0.01230 0.01713 4 R4 -0.05398 -0.00046 0.00000 0.02013 5 R5 0.00000 0.00000 0.00795 0.02782 6 R6 0.57927 0.41167 0.00000 0.03971 7 R7 -0.00410 0.00000 0.00000 0.00600 8 R8 -0.00301 0.00000 0.00000 0.05124 9 R9 -0.05398 -0.00046 0.00000 0.05517 10 R10 -0.00301 0.00000 0.00000 0.05901 11 R11 -0.00410 0.00000 0.00000 0.06307 12 R12 0.05398 0.00046 -0.00232 0.06540 13 R13 0.00000 0.00000 0.00000 0.06773 14 R14 0.00301 0.00000 0.00000 0.06912 15 R15 0.00410 0.00000 -0.00584 0.07102 16 R16 -0.57927 -0.41167 0.00000 0.07899 17 A1 -0.03481 0.03194 0.00000 0.07969 18 A2 -0.01104 -0.05226 0.00000 0.08023 19 A3 -0.01864 -0.04073 0.00193 0.08055 20 A4 0.00000 0.00000 0.00000 0.08710 21 A5 -0.00858 0.01483 0.00000 0.09145 22 A6 0.00858 -0.01483 0.00236 0.09504 23 A7 -0.10918 -0.07982 0.00000 0.14797 24 A8 0.03481 -0.03194 0.00000 0.14852 25 A9 0.01104 0.05226 0.00000 0.14856 26 A10 -0.03950 -0.10700 -0.00496 0.15533 27 A11 -0.00292 0.04875 0.00000 0.18510 28 A12 0.01864 0.04073 0.00326 0.32559 29 A13 -0.10918 -0.07982 0.00000 0.34436 30 A14 -0.00292 0.04875 0.00000 0.34436 31 A15 -0.03950 -0.10700 0.00000 0.34436 32 A16 0.01104 0.05226 -0.00029 0.34438 33 A17 0.03481 -0.03194 0.00000 0.34441 34 A18 0.01864 0.04073 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00858 -0.01483 -0.00135 0.34495 37 A21 -0.00858 0.01483 0.00000 0.34598 38 A22 -0.01104 -0.05226 0.00000 0.38466 39 A23 -0.03481 0.03194 0.00000 0.40371 40 A24 -0.01864 -0.04073 0.00255 0.40578 41 A25 0.10918 0.07982 0.00000 0.42440 42 A26 0.03950 0.10700 0.01853 0.58307 43 A27 0.00292 -0.04875 0.000001000.00000 44 A28 0.10918 0.07982 0.000001000.00000 45 A29 0.00292 -0.04875 0.000001000.00000 46 A30 0.03950 0.10700 0.000001000.00000 47 D1 0.16926 0.23739 0.000001000.00000 48 D2 0.16742 0.24056 0.000001000.00000 49 D3 -0.00444 0.06690 0.000001000.00000 50 D4 -0.00627 0.07006 0.000001000.00000 51 D5 0.06030 0.04409 0.000001000.00000 52 D6 0.16926 0.23739 0.000001000.00000 53 D7 -0.00444 0.06690 0.000001000.00000 54 D8 0.05847 0.04725 0.000001000.00000 55 D9 0.16742 0.24056 0.000001000.00000 56 D10 -0.00627 0.07006 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00628 0.05137 0.000001000.00000 59 D13 0.00651 0.08771 0.000001000.00000 60 D14 -0.00651 -0.08771 0.000001000.00000 61 D15 -0.01279 -0.03634 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00628 -0.05137 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01279 0.03634 0.000001000.00000 66 D20 -0.06030 -0.04409 0.000001000.00000 67 D21 -0.05847 -0.04725 0.000001000.00000 68 D22 0.00444 -0.06690 0.000001000.00000 69 D23 0.00627 -0.07006 0.000001000.00000 70 D24 -0.16926 -0.23739 0.000001000.00000 71 D25 -0.16742 -0.24056 0.000001000.00000 72 D26 0.00444 -0.06690 0.000001000.00000 73 D27 -0.16926 -0.23739 0.000001000.00000 74 D28 0.00627 -0.07006 0.000001000.00000 75 D29 -0.16742 -0.24056 0.000001000.00000 76 D30 0.06030 0.04409 0.000001000.00000 77 D31 0.05847 0.04725 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00628 0.05137 0.000001000.00000 80 D34 0.00651 0.08771 0.000001000.00000 81 D35 -0.00651 -0.08771 0.000001000.00000 82 D36 -0.01279 -0.03634 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00628 -0.05137 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01279 0.03634 0.000001000.00000 87 D41 -0.06030 -0.04409 0.000001000.00000 88 D42 -0.05847 -0.04725 0.000001000.00000 RFO step: Lambda0=4.142055538D-02 Lambda=-8.90876200D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.03501025 RMS(Int)= 0.00087898 Iteration 2 RMS(Cart)= 0.00133263 RMS(Int)= 0.00019077 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00019077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019077 ClnCor: largest displacement from symmetrization is 2.47D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60803 -0.00305 0.00000 0.00170 0.00170 2.60973 R2 2.02846 -0.00040 0.00000 -0.00015 -0.00015 2.02831 R3 2.03076 -0.00048 0.00000 -0.00068 -0.00068 2.03008 R4 2.60803 -0.00305 0.00000 0.00170 0.00170 2.60973 R5 2.03783 -0.00257 0.00000 -0.00043 -0.00043 2.03741 R6 4.17963 0.00352 0.00000 -0.09299 -0.09299 4.08664 R7 2.02846 -0.00040 0.00000 -0.00015 -0.00015 2.02831 R8 2.03076 -0.00048 0.00000 -0.00068 -0.00068 2.03008 R9 2.60803 -0.00305 0.00000 0.00170 0.00170 2.60973 R10 2.03076 -0.00048 0.00000 -0.00068 -0.00068 2.03008 R11 2.02846 -0.00040 0.00000 -0.00015 -0.00015 2.02831 R12 2.60803 -0.00305 0.00000 0.00170 0.00170 2.60973 R13 2.03783 -0.00257 0.00000 -0.00043 -0.00043 2.03741 R14 2.03076 -0.00048 0.00000 -0.00068 -0.00068 2.03008 R15 2.02846 -0.00040 0.00000 -0.00015 -0.00015 2.02831 R16 4.17963 0.00352 0.00000 -0.09299 -0.09299 4.08664 A1 2.10909 -0.00075 0.00000 -0.00522 -0.00574 2.10335 A2 2.07822 -0.00006 0.00000 -0.00344 -0.00339 2.07483 A3 2.01773 0.00021 0.00000 -0.00489 -0.00498 2.01276 A4 2.10046 0.00414 0.00000 -0.00264 -0.00286 2.09760 A5 2.05981 -0.00241 0.00000 -0.00202 -0.00203 2.05778 A6 2.05981 -0.00241 0.00000 -0.00202 -0.00203 2.05778 A7 1.72339 0.00305 0.00000 0.03788 0.03747 1.76086 A8 2.10909 -0.00075 0.00000 -0.00522 -0.00574 2.10335 A9 2.07822 -0.00006 0.00000 -0.00344 -0.00339 2.07483 A10 1.72805 0.00189 0.00000 0.01000 0.01013 1.73818 A11 1.62812 -0.00370 0.00000 -0.01729 -0.01714 1.61098 A12 2.01773 0.00021 0.00000 -0.00489 -0.00498 2.01276 A13 1.72339 0.00305 0.00000 0.03788 0.03747 1.76086 A14 1.62812 -0.00370 0.00000 -0.01729 -0.01714 1.61098 A15 1.72805 0.00189 0.00000 0.01000 0.01013 1.73818 A16 2.07822 -0.00006 0.00000 -0.00344 -0.00339 2.07483 A17 2.10909 -0.00075 0.00000 -0.00522 -0.00574 2.10335 A18 2.01773 0.00021 0.00000 -0.00489 -0.00498 2.01276 A19 2.10046 0.00414 0.00000 -0.00264 -0.00286 2.09760 A20 2.05981 -0.00241 0.00000 -0.00202 -0.00203 2.05778 A21 2.05981 -0.00241 0.00000 -0.00202 -0.00203 2.05778 A22 2.07822 -0.00006 0.00000 -0.00344 -0.00339 2.07483 A23 2.10909 -0.00075 0.00000 -0.00522 -0.00574 2.10335 A24 2.01773 0.00021 0.00000 -0.00489 -0.00498 2.01276 A25 1.72339 0.00305 0.00000 0.03788 0.03747 1.76086 A26 1.72805 0.00189 0.00000 0.01000 0.01013 1.73818 A27 1.62812 -0.00370 0.00000 -0.01729 -0.01714 1.61098 A28 1.72339 0.00305 0.00000 0.03788 0.03747 1.76086 A29 1.62812 -0.00370 0.00000 -0.01729 -0.01714 1.61098 A30 1.72805 0.00189 0.00000 0.01000 0.01013 1.73818 D1 -3.13314 -0.00293 0.00000 -0.03377 -0.03396 3.11609 D2 0.38985 -0.00042 0.00000 -0.01396 -0.01406 0.37579 D3 -0.42398 -0.00444 0.00000 -0.07052 -0.07049 -0.49447 D4 3.09901 -0.00194 0.00000 -0.05071 -0.05059 3.04842 D5 -1.29923 0.00699 0.00000 0.06936 0.06946 -1.22976 D6 3.13314 0.00293 0.00000 0.03377 0.03396 -3.11609 D7 0.42398 0.00444 0.00000 0.07052 0.07049 0.49447 D8 1.46097 0.00449 0.00000 0.04955 0.04957 1.51054 D9 -0.38985 0.00042 0.00000 0.01396 0.01406 -0.37579 D10 -3.09901 0.00194 0.00000 0.05071 0.05059 -3.04842 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09586 -0.00037 0.00000 -0.00129 -0.00152 2.09434 D13 -2.15264 -0.00064 0.00000 -0.00841 -0.00878 -2.16143 D14 2.15264 0.00064 0.00000 0.00841 0.00878 2.16143 D15 -2.03468 0.00027 0.00000 0.00713 0.00726 -2.02742 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09586 0.00037 0.00000 0.00129 0.00152 -2.09434 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.03468 -0.00027 0.00000 -0.00713 -0.00726 2.02742 D20 1.29923 -0.00699 0.00000 -0.06936 -0.06946 1.22976 D21 -1.46097 -0.00449 0.00000 -0.04955 -0.04957 -1.51054 D22 -0.42398 -0.00444 0.00000 -0.07052 -0.07049 -0.49447 D23 3.09901 -0.00194 0.00000 -0.05071 -0.05059 3.04842 D24 -3.13314 -0.00293 0.00000 -0.03377 -0.03396 3.11609 D25 0.38985 -0.00042 0.00000 -0.01396 -0.01406 0.37579 D26 0.42398 0.00444 0.00000 0.07052 0.07049 0.49447 D27 3.13314 0.00293 0.00000 0.03377 0.03396 -3.11609 D28 -3.09901 0.00194 0.00000 0.05071 0.05059 -3.04842 D29 -0.38985 0.00042 0.00000 0.01396 0.01406 -0.37579 D30 1.29923 -0.00699 0.00000 -0.06936 -0.06946 1.22976 D31 -1.46097 -0.00449 0.00000 -0.04955 -0.04957 -1.51054 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09586 0.00037 0.00000 0.00129 0.00152 -2.09434 D34 2.15264 0.00064 0.00000 0.00841 0.00878 2.16143 D35 -2.15264 -0.00064 0.00000 -0.00841 -0.00878 -2.16143 D36 2.03468 -0.00027 0.00000 -0.00713 -0.00726 2.02742 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09586 -0.00037 0.00000 -0.00129 -0.00152 2.09434 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.03468 0.00027 0.00000 0.00713 0.00726 -2.02742 D41 -1.29923 0.00699 0.00000 0.06936 0.06946 -1.22976 D42 1.46097 0.00449 0.00000 0.04955 0.04957 1.51054 Item Value Threshold Converged? Maximum Force 0.006990 0.000450 NO RMS Force 0.002718 0.000300 NO Maximum Displacement 0.141859 0.001800 NO RMS Displacement 0.034906 0.001200 NO Predicted change in Energy=-4.022080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655092 2.708833 -0.040035 2 6 0 -1.386186 1.537223 -0.035940 3 6 0 -0.866485 0.396517 0.543617 4 6 0 0.696329 -0.102040 -0.865536 5 6 0 0.553723 0.918367 -1.785110 6 6 0 0.907722 2.210275 -1.449188 7 1 0 -1.044003 3.592252 -0.509473 8 1 0 -2.152971 1.418381 -0.784489 9 1 0 -0.156738 0.781558 -2.584445 10 1 0 1.677588 2.363220 -0.715720 11 1 0 0.777274 3.011241 -2.151676 12 1 0 0.052392 2.881677 0.749681 13 1 0 -1.420207 -0.522851 0.529220 14 1 0 -0.165514 0.498115 1.351316 15 1 0 1.459682 -0.020343 -0.114084 16 1 0 0.401070 -1.103861 -1.112983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381009 0.000000 3 C 2.394188 1.381009 0.000000 4 C 3.226267 2.777100 2.162558 0.000000 5 C 2.777100 2.684367 2.777100 1.381009 0.000000 6 C 2.162558 2.777100 3.226267 2.394188 1.381009 7 H 1.073337 2.136461 3.369455 4.099186 3.365952 8 H 2.112609 1.078150 2.112609 3.230598 2.928729 9 H 3.230598 2.928729 3.230598 2.112609 1.078150 10 H 2.453038 3.245163 3.453426 2.657596 2.119969 11 H 2.569465 3.365952 4.099186 3.369455 2.136461 12 H 1.074272 2.119969 2.657596 3.453426 3.245163 13 H 3.369455 2.136461 1.073337 2.569465 3.365952 14 H 2.657596 2.119969 1.074272 2.453038 3.245163 15 H 3.453426 3.245163 2.453038 1.074272 2.119969 16 H 4.099186 3.365952 2.569465 1.073337 2.136461 6 7 8 9 10 6 C 0.000000 7 H 2.569465 0.000000 8 H 3.230598 2.455841 0.000000 9 H 2.112609 3.604545 2.762306 0.000000 10 H 1.074272 2.993345 3.945964 3.059173 0.000000 11 H 1.073337 2.520209 3.604545 2.455841 1.814516 12 H 2.453038 1.814516 3.059173 3.945964 2.248879 13 H 4.099186 4.260807 2.455841 3.604545 4.413118 14 H 3.453426 3.715907 3.059173 3.945964 3.338904 15 H 2.657596 4.413118 3.945964 3.059173 2.467958 16 H 3.369455 4.950347 3.604545 2.455841 3.715907 11 12 13 14 15 11 H 0.000000 12 H 2.993345 0.000000 13 H 4.950347 3.715907 0.000000 14 H 4.413118 2.467958 1.814516 0.000000 15 H 3.715907 3.338904 2.993345 2.248879 0.000000 16 H 4.260807 4.413118 2.520209 2.993345 1.814516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197094 1.081279 -0.190897 2 6 0 0.000000 1.342184 0.446347 3 6 0 1.197094 1.081279 -0.190897 4 6 0 1.197094 -1.081279 -0.190897 5 6 0 0.000000 -1.342184 0.446347 6 6 0 -1.197094 -1.081279 -0.190897 7 1 0 -2.130404 1.260104 0.308110 8 1 0 0.000000 1.381153 1.523792 9 1 0 0.000000 -1.381153 1.523792 10 1 0 -1.233979 -1.124440 -1.263668 11 1 0 -2.130404 -1.260104 0.308110 12 1 0 -1.233979 1.124440 -1.263668 13 1 0 2.130404 1.260104 0.308110 14 1 0 1.233979 1.124440 -1.263668 15 1 0 1.233979 -1.124440 -1.263668 16 1 0 2.130404 -1.260104 0.308110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429605 3.8078066 2.4306561 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6682179373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.599682941 A.U. after 10 cycles Convg = 0.5324D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000997048 -0.001580266 -0.005273536 2 6 0.001978644 0.002115347 0.009097242 3 6 -0.000939006 -0.000945376 -0.005433789 4 6 -0.005390775 0.000474795 -0.001419734 5 6 0.009184604 -0.000183444 0.002599799 6 6 -0.005448817 -0.000160096 -0.001259481 7 1 -0.000126649 -0.000203500 -0.000204844 8 1 -0.002148298 0.001436938 0.004914779 9 1 0.005203152 -0.000908267 -0.001713851 10 1 0.001248425 0.000033740 -0.001570024 11 1 -0.000255094 -0.000162524 -0.000089027 12 1 -0.001522966 0.000917849 0.000928873 13 1 -0.000098785 0.000101282 -0.000281774 14 1 -0.001615773 -0.000097313 0.001185111 15 1 0.001155618 -0.000981422 -0.001313787 16 1 -0.000227231 0.000142258 -0.000165957 ------------------------------------------------------------------- Cartesian Forces: Max 0.009184604 RMS 0.002834577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004266186 RMS 0.001828011 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- 0.00595 0.01485 0.01672 0.02021 0.02841 Eigenvalues --- 0.04068 0.04080 0.05218 0.05444 0.06068 Eigenvalues --- 0.06367 0.06396 0.06689 0.06743 0.07183 Eigenvalues --- 0.07929 0.08065 0.08130 0.08194 0.08588 Eigenvalues --- 0.09435 0.09713 0.14742 0.14761 0.15323 Eigenvalues --- 0.15580 0.18784 0.32466 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34497 0.34598 0.38475 0.40408 0.40536 Eigenvalues --- 0.42339 0.579391000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21876 0.21876 0.21589 0.21589 0.21589 D19 D37 D16 D38 D12 1 0.21589 0.21303 0.21303 0.20989 0.20989 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8315 Tangent TS vect // Eig F Eigenval 1 R1 0.05376 0.00041 0.00000 0.04080 2 R2 0.00410 0.00000 0.00000 0.01485 3 R3 0.00301 0.00000 -0.00781 0.01672 4 R4 -0.05376 -0.00041 0.00000 0.02021 5 R5 0.00000 0.00000 0.00469 0.02841 6 R6 0.58031 0.37957 0.00000 0.04068 7 R7 -0.00410 0.00000 0.00000 0.00595 8 R8 -0.00301 0.00000 0.00000 0.05218 9 R9 -0.05376 -0.00041 0.00000 0.05444 10 R10 -0.00301 0.00000 0.00000 0.06068 11 R11 -0.00410 0.00000 0.00000 0.06367 12 R12 0.05376 0.00041 0.00008 0.06396 13 R13 0.00000 0.00000 0.00000 0.06689 14 R14 0.00301 0.00000 0.00000 0.06743 15 R15 0.00410 0.00000 -0.00254 0.07183 16 R16 -0.58031 -0.37957 0.00000 0.07929 17 A1 -0.03862 0.04176 0.00000 0.08065 18 A2 -0.01223 -0.05953 0.00000 0.08130 19 A3 -0.01938 -0.04344 0.00123 0.08194 20 A4 0.00000 0.00000 0.00000 0.08588 21 A5 -0.00798 0.01565 0.00000 0.09435 22 A6 0.00798 -0.01565 0.00164 0.09713 23 A7 -0.10926 -0.07403 0.00000 0.14742 24 A8 0.03862 -0.04176 0.00000 0.14761 25 A9 0.01223 0.05953 0.00000 0.15323 26 A10 -0.04035 -0.10745 -0.00238 0.15580 27 A11 -0.00261 0.05746 0.00000 0.18784 28 A12 0.01938 0.04344 0.00297 0.32466 29 A13 -0.10926 -0.07403 0.00000 0.34436 30 A14 -0.00261 0.05746 0.00000 0.34436 31 A15 -0.04035 -0.10745 0.00000 0.34436 32 A16 0.01223 0.05953 -0.00020 0.34438 33 A17 0.03862 -0.04176 0.00000 0.34441 34 A18 0.01938 0.04344 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00798 -0.01565 -0.00045 0.34497 37 A21 -0.00798 0.01565 0.00000 0.34598 38 A22 -0.01223 -0.05953 0.00000 0.38475 39 A23 -0.03862 0.04176 0.00000 0.40408 40 A24 -0.01938 -0.04344 0.00375 0.40536 41 A25 0.10926 0.07403 0.00000 0.42339 42 A26 0.04035 0.10745 0.01310 0.57939 43 A27 0.00261 -0.05746 0.000001000.00000 44 A28 0.10926 0.07403 0.000001000.00000 45 A29 0.00261 -0.05746 0.000001000.00000 46 A30 0.04035 0.10745 0.000001000.00000 47 D1 0.16804 0.23890 0.000001000.00000 48 D2 0.16625 0.24242 0.000001000.00000 49 D3 -0.00464 0.08085 0.000001000.00000 50 D4 -0.00643 0.08436 0.000001000.00000 51 D5 0.05923 0.04013 0.000001000.00000 52 D6 0.16804 0.23890 0.000001000.00000 53 D7 -0.00464 0.08085 0.000001000.00000 54 D8 0.05743 0.04364 0.000001000.00000 55 D9 0.16625 0.24242 0.000001000.00000 56 D10 -0.00643 0.08436 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00524 0.06378 0.000001000.00000 59 D13 0.00887 0.10641 0.000001000.00000 60 D14 -0.00887 -0.10641 0.000001000.00000 61 D15 -0.01411 -0.04263 0.000001000.00000 62 D16 0.00000 0.00000 0.000001000.00000 63 D17 0.00524 -0.06378 0.000001000.00000 64 D18 0.00000 0.00000 0.000001000.00000 65 D19 0.01411 0.04263 0.000001000.00000 66 D20 -0.05923 -0.04013 0.000001000.00000 67 D21 -0.05743 -0.04364 0.000001000.00000 68 D22 0.00464 -0.08085 0.000001000.00000 69 D23 0.00643 -0.08436 0.000001000.00000 70 D24 -0.16804 -0.23890 0.000001000.00000 71 D25 -0.16625 -0.24242 0.000001000.00000 72 D26 0.00464 -0.08085 0.000001000.00000 73 D27 -0.16804 -0.23890 0.000001000.00000 74 D28 0.00643 -0.08436 0.000001000.00000 75 D29 -0.16625 -0.24242 0.000001000.00000 76 D30 0.05923 0.04013 0.000001000.00000 77 D31 0.05743 0.04364 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00524 0.06378 0.000001000.00000 80 D34 0.00887 0.10641 0.000001000.00000 81 D35 -0.00887 -0.10641 0.000001000.00000 82 D36 -0.01411 -0.04263 0.000001000.00000 83 D37 0.00000 0.00000 0.000001000.00000 84 D38 0.00524 -0.06378 0.000001000.00000 85 D39 0.00000 0.00000 0.000001000.00000 86 D40 0.01411 0.04263 0.000001000.00000 87 D41 -0.05923 -0.04013 0.000001000.00000 88 D42 -0.05743 -0.04364 0.000001000.00000 RFO step: Lambda0=4.080231321D-02 Lambda=-4.12700447D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.03025877 RMS(Int)= 0.00076076 Iteration 2 RMS(Cart)= 0.00108224 RMS(Int)= 0.00021581 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00021581 ClnCor: largest displacement from symmetrization is 2.79D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60973 -0.00141 0.00000 0.00374 0.00374 2.61347 R2 2.02831 -0.00003 0.00000 0.00067 0.00067 2.02899 R3 2.03008 -0.00017 0.00000 -0.00017 -0.00017 2.02991 R4 2.60973 -0.00141 0.00000 0.00374 0.00374 2.61347 R5 2.03741 -0.00204 0.00000 -0.00078 -0.00078 2.03663 R6 4.08664 0.00378 0.00000 -0.07781 -0.07781 4.00883 R7 2.02831 -0.00003 0.00000 0.00067 0.00067 2.02899 R8 2.03008 -0.00017 0.00000 -0.00017 -0.00017 2.02991 R9 2.60973 -0.00141 0.00000 0.00374 0.00374 2.61347 R10 2.03008 -0.00017 0.00000 -0.00017 -0.00017 2.02991 R11 2.02831 -0.00003 0.00000 0.00067 0.00067 2.02899 R12 2.60973 -0.00141 0.00000 0.00374 0.00374 2.61347 R13 2.03741 -0.00204 0.00000 -0.00078 -0.00078 2.03663 R14 2.03008 -0.00017 0.00000 -0.00017 -0.00017 2.02991 R15 2.02831 -0.00003 0.00000 0.00067 0.00067 2.02899 R16 4.08664 0.00378 0.00000 -0.07781 -0.07781 4.00883 A1 2.10335 -0.00055 0.00000 -0.00703 -0.00753 2.09582 A2 2.07483 -0.00011 0.00000 -0.00477 -0.00500 2.06982 A3 2.01276 0.00000 0.00000 -0.00777 -0.00800 2.00476 A4 2.09760 0.00383 0.00000 0.00247 0.00222 2.09982 A5 2.05778 -0.00205 0.00000 -0.00261 -0.00252 2.05526 A6 2.05778 -0.00205 0.00000 -0.00261 -0.00252 2.05526 A7 1.76086 0.00141 0.00000 0.03143 0.03092 1.79178 A8 2.10335 -0.00055 0.00000 -0.00703 -0.00753 2.09582 A9 2.07483 -0.00011 0.00000 -0.00477 -0.00500 2.06982 A10 1.73818 0.00162 0.00000 0.01233 0.01259 1.75077 A11 1.61098 -0.00164 0.00000 -0.00187 -0.00169 1.60930 A12 2.01276 0.00000 0.00000 -0.00777 -0.00800 2.00476 A13 1.76086 0.00141 0.00000 0.03143 0.03092 1.79178 A14 1.61098 -0.00164 0.00000 -0.00187 -0.00169 1.60930 A15 1.73818 0.00162 0.00000 0.01233 0.01259 1.75077 A16 2.07483 -0.00011 0.00000 -0.00477 -0.00500 2.06982 A17 2.10335 -0.00055 0.00000 -0.00703 -0.00753 2.09582 A18 2.01276 0.00000 0.00000 -0.00777 -0.00800 2.00476 A19 2.09760 0.00383 0.00000 0.00247 0.00222 2.09982 A20 2.05778 -0.00205 0.00000 -0.00261 -0.00252 2.05526 A21 2.05778 -0.00205 0.00000 -0.00261 -0.00252 2.05526 A22 2.07483 -0.00011 0.00000 -0.00477 -0.00500 2.06982 A23 2.10335 -0.00055 0.00000 -0.00703 -0.00753 2.09582 A24 2.01276 0.00000 0.00000 -0.00777 -0.00800 2.00476 A25 1.76086 0.00141 0.00000 0.03143 0.03092 1.79178 A26 1.73818 0.00162 0.00000 0.01234 0.01259 1.75077 A27 1.61098 -0.00164 0.00000 -0.00187 -0.00169 1.60930 A28 1.76086 0.00141 0.00000 0.03143 0.03092 1.79178 A29 1.61098 -0.00164 0.00000 -0.00187 -0.00169 1.60930 A30 1.73818 0.00162 0.00000 0.01234 0.01259 1.75077 D1 3.11609 -0.00154 0.00000 -0.02733 -0.02761 3.08847 D2 0.37579 -0.00026 0.00000 -0.01921 -0.01936 0.35643 D3 -0.49447 -0.00313 0.00000 -0.07609 -0.07602 -0.57049 D4 3.04842 -0.00185 0.00000 -0.06797 -0.06777 2.98064 D5 -1.22976 0.00427 0.00000 0.06114 0.06129 -1.16847 D6 -3.11609 0.00154 0.00000 0.02734 0.02761 -3.08847 D7 0.49447 0.00313 0.00000 0.07609 0.07602 0.57049 D8 1.51054 0.00299 0.00000 0.05302 0.05304 1.56358 D9 -0.37579 0.00026 0.00000 0.01921 0.01936 -0.35643 D10 -3.04842 0.00185 0.00000 0.06797 0.06777 -2.98064 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09434 -0.00030 0.00000 -0.00042 -0.00050 2.09384 D13 -2.16143 -0.00043 0.00000 -0.00717 -0.00742 -2.16885 D14 2.16143 0.00043 0.00000 0.00717 0.00742 2.16885 D15 -2.02742 0.00014 0.00000 0.00675 0.00692 -2.02050 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09434 0.00030 0.00000 0.00042 0.00050 -2.09384 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.02742 -0.00014 0.00000 -0.00675 -0.00692 2.02050 D20 1.22976 -0.00427 0.00000 -0.06114 -0.06129 1.16847 D21 -1.51054 -0.00299 0.00000 -0.05302 -0.05304 -1.56358 D22 -0.49447 -0.00313 0.00000 -0.07609 -0.07602 -0.57049 D23 3.04842 -0.00185 0.00000 -0.06797 -0.06777 2.98064 D24 3.11609 -0.00154 0.00000 -0.02734 -0.02761 3.08847 D25 0.37579 -0.00026 0.00000 -0.01921 -0.01936 0.35643 D26 0.49447 0.00313 0.00000 0.07609 0.07602 0.57049 D27 -3.11609 0.00154 0.00000 0.02733 0.02761 -3.08847 D28 -3.04842 0.00185 0.00000 0.06797 0.06777 -2.98064 D29 -0.37579 0.00026 0.00000 0.01921 0.01936 -0.35643 D30 1.22976 -0.00427 0.00000 -0.06114 -0.06129 1.16847 D31 -1.51054 -0.00299 0.00000 -0.05302 -0.05304 -1.56358 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09434 0.00030 0.00000 0.00042 0.00050 -2.09384 D34 2.16143 0.00043 0.00000 0.00717 0.00742 2.16885 D35 -2.16143 -0.00043 0.00000 -0.00717 -0.00742 -2.16885 D36 2.02742 -0.00014 0.00000 -0.00675 -0.00692 2.02050 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09434 -0.00030 0.00000 -0.00042 -0.00050 2.09384 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.02742 0.00014 0.00000 0.00675 0.00692 -2.02050 D41 -1.22976 0.00427 0.00000 0.06114 0.06129 -1.16847 D42 1.51054 0.00299 0.00000 0.05302 0.05304 1.56358 Item Value Threshold Converged? Maximum Force 0.004266 0.000450 NO RMS Force 0.001828 0.000300 NO Maximum Displacement 0.143248 0.001800 NO RMS Displacement 0.030210 0.001200 NO Predicted change in Energy=-2.110069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642799 2.705996 -0.056993 2 6 0 -1.391363 1.544024 -0.010869 3 6 0 -0.854629 0.388890 0.527868 4 6 0 0.678428 -0.100174 -0.854454 5 6 0 0.579831 0.915188 -1.788249 6 6 0 0.890259 2.216932 -1.439315 7 1 0 -1.045049 3.587292 -0.519953 8 1 0 -2.201437 1.440569 -0.714141 9 1 0 -0.080935 0.764102 -2.626148 10 1 0 1.659642 2.383718 -0.708493 11 1 0 0.765799 3.009608 -2.152752 12 1 0 0.066827 2.891846 0.727711 13 1 0 -1.420842 -0.523314 0.517605 14 1 0 -0.153984 0.476506 1.337367 15 1 0 1.438831 -0.031622 -0.098837 16 1 0 0.390006 -1.100997 -1.115193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382988 0.000000 3 C 2.399149 1.382988 0.000000 4 C 3.202527 2.774719 2.121383 0.000000 5 C 2.774719 2.727659 2.774719 1.382988 0.000000 6 C 2.121383 2.774719 3.202527 2.399149 1.382988 7 H 1.073694 2.134020 3.371047 4.084075 3.374751 8 H 2.112464 1.077736 2.112464 3.269129 3.027406 9 H 3.269129 3.027406 3.269129 2.112464 1.077736 10 H 2.414446 3.240432 3.439402 2.674660 2.118595 11 H 2.543331 3.374751 4.084075 3.371047 2.134020 12 H 1.074183 2.118595 2.674660 3.439402 3.240432 13 H 3.371047 2.134020 1.073694 2.543331 3.374751 14 H 2.674660 2.118595 1.074183 2.414446 3.240432 15 H 3.439402 3.240432 2.414446 1.074183 2.118595 16 H 4.084075 3.374751 2.543331 1.073694 2.134020 6 7 8 9 10 6 C 0.000000 7 H 2.543331 0.000000 8 H 3.269129 2.446091 0.000000 9 H 2.112464 3.651845 2.934265 0.000000 10 H 1.074183 2.966394 3.974607 3.054532 0.000000 11 H 1.073694 2.505777 3.651845 2.446091 1.810132 12 H 2.414446 1.810132 3.054532 3.974607 2.204073 13 H 4.084075 4.256151 2.446091 3.651845 4.409482 14 H 3.439402 3.731035 3.054532 3.974607 3.333503 15 H 2.674660 4.409482 3.974607 3.054532 2.500861 16 H 3.371047 4.939002 3.651845 2.446091 3.731035 11 12 13 14 15 11 H 0.000000 12 H 2.966394 0.000000 13 H 4.939002 3.731035 0.000000 14 H 4.409482 2.500861 1.810132 0.000000 15 H 3.731035 3.333503 2.966394 2.204073 0.000000 16 H 4.256151 4.409482 2.505777 2.966394 1.810132 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199574 1.060691 0.185266 2 6 0 0.000000 1.363829 -0.432621 3 6 0 -1.199574 1.060691 0.185266 4 6 0 -1.199574 -1.060691 0.185266 5 6 0 0.000000 -1.363829 -0.432621 6 6 0 1.199574 -1.060691 0.185266 7 1 0 2.128076 1.252889 -0.318484 8 1 0 0.000000 1.467132 -1.505394 9 1 0 0.000000 -1.467132 -1.505394 10 1 0 1.250430 -1.102036 1.257448 11 1 0 2.128076 -1.252889 -0.318484 12 1 0 1.250430 1.102036 1.257448 13 1 0 -2.128076 1.252889 -0.318484 14 1 0 -1.250430 1.102036 1.257448 15 1 0 -1.250430 -1.102036 1.257448 16 1 0 -2.128076 -1.252889 -0.318484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5482718 3.8376342 2.4316084 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9105433480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.601836523 A.U. after 12 cycles Convg = 0.2652D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002548736 -0.000569767 -0.001667158 2 6 0.002310470 0.000860024 0.004244078 3 6 -0.002483592 0.000142810 -0.001847020 4 6 -0.001581418 -0.000144995 -0.002660489 5 6 0.004180831 0.000263355 0.002557618 6 6 -0.001646562 -0.000857572 -0.002480627 7 1 -0.000375617 -0.000064479 0.000035302 8 1 -0.000785083 0.000814982 0.002944452 9 1 0.003079588 -0.000417897 -0.000540230 10 1 0.000856364 0.000102499 -0.000767179 11 1 0.000028478 -0.000193390 -0.000329061 12 1 -0.000726487 0.000607449 0.000660040 13 1 -0.000357244 0.000136494 -0.000015426 14 1 -0.000790346 -0.000091074 0.000836354 15 1 0.000792505 -0.000596024 -0.000590865 16 1 0.000046851 0.000007583 -0.000379788 ------------------------------------------------------------------- Cartesian Forces: Max 0.004244078 RMS 0.001530230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003982898 RMS 0.001162801 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- 0.00591 0.01427 0.01713 0.02021 0.02871 Eigenvalues --- 0.04023 0.04143 0.05276 0.05381 0.06193 Eigenvalues --- 0.06202 0.06425 0.06589 0.06749 0.07189 Eigenvalues --- 0.07904 0.08146 0.08213 0.08301 0.08587 Eigenvalues --- 0.09702 0.09898 0.14705 0.14736 0.15625 Eigenvalues --- 0.15764 0.19042 0.32364 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34498 0.34598 0.38483 0.40458 0.40469 Eigenvalues --- 0.42245 0.574871000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21818 0.21818 0.21520 0.21520 0.21520 D15 D37 D16 D38 D12 1 0.21520 0.21221 0.21221 0.21026 0.21026 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05346 0.00321 0.00000 0.00591 2 R2 0.00410 0.00000 0.00000 0.01427 3 R3 0.00301 0.00000 -0.00347 0.01713 4 R4 -0.05346 -0.00321 0.00000 0.02021 5 R5 0.00000 0.00000 -0.00188 0.02871 6 R6 0.58152 0.00000 0.00000 0.04023 7 R7 -0.00410 0.00000 0.00000 0.04143 8 R8 -0.00301 0.00000 0.00000 0.05276 9 R9 -0.05346 0.00321 0.00000 0.05381 10 R10 -0.00301 0.00000 0.00062 0.06193 11 R11 -0.00410 0.00000 0.00000 0.06202 12 R12 0.05346 -0.00321 0.00000 0.06425 13 R13 0.00000 0.00000 0.00000 0.06589 14 R14 0.00301 0.00000 0.00000 0.06749 15 R15 0.00410 0.00000 -0.00044 0.07189 16 R16 -0.58152 0.00000 0.00000 0.07904 17 A1 -0.04252 -0.01151 0.00000 0.08146 18 A2 -0.01451 0.00971 0.00000 0.08213 19 A3 -0.02082 -0.00127 0.00036 0.08301 20 A4 0.00000 0.00000 0.00000 0.08587 21 A5 -0.00731 0.00498 0.00000 0.09702 22 A6 0.00731 -0.00498 0.00108 0.09898 23 A7 -0.10943 -0.00960 0.00000 0.14705 24 A8 0.04252 0.01151 0.00000 0.14736 25 A9 0.01451 -0.00971 -0.00139 0.15625 26 A10 -0.04150 -0.01019 0.00000 0.15764 27 A11 -0.00213 0.01364 0.00000 0.19042 28 A12 0.02082 0.00127 0.00229 0.32364 29 A13 -0.10943 0.00960 0.00000 0.34436 30 A14 -0.00213 -0.01364 0.00000 0.34436 31 A15 -0.04150 0.01019 0.00000 0.34436 32 A16 0.01451 0.00971 0.00013 0.34438 33 A17 0.04252 -0.01151 0.00000 0.34441 34 A18 0.02082 -0.00127 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00731 0.00498 0.00010 0.34498 37 A21 -0.00731 -0.00498 0.00000 0.34598 38 A22 -0.01451 -0.00971 0.00000 0.38483 39 A23 -0.04252 0.01151 0.00274 0.40458 40 A24 -0.02082 0.00127 0.00000 0.40469 41 A25 0.10943 0.00960 0.00000 0.42245 42 A26 0.04150 0.01019 0.00932 0.57487 43 A27 0.00213 -0.01364 0.000001000.00000 44 A28 0.10943 -0.00960 0.000001000.00000 45 A29 0.00213 0.01364 0.000001000.00000 46 A30 0.04150 -0.01019 0.000001000.00000 47 D1 0.16651 -0.08385 0.000001000.00000 48 D2 0.16484 -0.08271 0.000001000.00000 49 D3 -0.00477 -0.09065 0.000001000.00000 50 D4 -0.00644 -0.08951 0.000001000.00000 51 D5 0.05777 -0.09800 0.000001000.00000 52 D6 0.16651 -0.08385 0.000001000.00000 53 D7 -0.00477 -0.09065 0.000001000.00000 54 D8 0.05610 -0.09687 0.000001000.00000 55 D9 0.16484 -0.08271 0.000001000.00000 56 D10 -0.00644 -0.08951 0.000001000.00000 57 D11 0.00000 0.20233 0.000001000.00000 58 D12 -0.00456 0.21026 0.000001000.00000 59 D13 0.01088 0.20727 0.000001000.00000 60 D14 -0.01088 0.20727 0.000001000.00000 61 D15 -0.01545 0.21520 0.000001000.00000 62 D16 0.00000 0.21221 0.000001000.00000 63 D17 0.00456 0.21026 0.000001000.00000 64 D18 0.00000 0.21818 0.000001000.00000 65 D19 0.01545 0.21520 0.000001000.00000 66 D20 -0.05777 -0.09800 0.000001000.00000 67 D21 -0.05610 -0.09687 0.000001000.00000 68 D22 0.00477 -0.09065 0.000001000.00000 69 D23 0.00644 -0.08951 0.000001000.00000 70 D24 -0.16651 -0.08385 0.000001000.00000 71 D25 -0.16484 -0.08271 0.000001000.00000 72 D26 0.00477 -0.09065 0.000001000.00000 73 D27 -0.16651 -0.08385 0.000001000.00000 74 D28 0.00644 -0.08951 0.000001000.00000 75 D29 -0.16484 -0.08271 0.000001000.00000 76 D30 0.05777 -0.09800 0.000001000.00000 77 D31 0.05610 -0.09687 0.000001000.00000 78 D32 0.00000 0.20233 0.000001000.00000 79 D33 -0.00456 0.21026 0.000001000.00000 80 D34 0.01088 0.20727 0.000001000.00000 81 D35 -0.01088 0.20727 0.000001000.00000 82 D36 -0.01545 0.21520 0.000001000.00000 83 D37 0.00000 0.21221 0.000001000.00000 84 D38 0.00456 0.21026 0.000001000.00000 85 D39 0.00000 0.21818 0.000001000.00000 86 D40 0.01545 0.21520 0.000001000.00000 87 D41 -0.05777 -0.09800 0.000001000.00000 88 D42 -0.05610 -0.09687 0.000001000.00000 RFO step: Lambda0=5.911398035D-03 Lambda=-1.00384742D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02003029 RMS(Int)= 0.00032967 Iteration 2 RMS(Cart)= 0.00044193 RMS(Int)= 0.00010547 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010547 ClnCor: largest displacement from symmetrization is 2.08D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61347 -0.00109 0.00000 0.00191 0.00203 2.61549 R2 2.02899 0.00007 0.00000 0.00077 0.00077 2.02976 R3 2.02991 0.00011 0.00000 0.00075 -0.00014 2.02977 R4 2.61347 -0.00109 0.00000 0.00192 0.00203 2.61549 R5 2.03663 -0.00141 0.00000 -0.00055 -0.00055 2.03608 R6 4.00883 0.00398 0.00000 -0.03510 -0.03523 3.97360 R7 2.02899 0.00007 0.00000 0.00077 0.00077 2.02976 R8 2.02991 0.00011 0.00000 0.00075 -0.00014 2.02977 R9 2.61347 -0.00109 0.00000 0.00191 0.00203 2.61549 R10 2.02991 0.00011 0.00000 0.00075 -0.00014 2.02977 R11 2.02899 0.00007 0.00000 0.00077 0.00077 2.02976 R12 2.61347 -0.00109 0.00000 0.00192 0.00203 2.61549 R13 2.03663 -0.00141 0.00000 -0.00055 -0.00055 2.03608 R14 2.02991 0.00011 0.00000 0.00075 -0.00014 2.02977 R15 2.02899 0.00007 0.00000 0.00077 0.00077 2.02976 R16 4.00883 0.00398 0.00000 -0.03510 -0.03523 3.97360 A1 2.09582 -0.00043 0.00000 -0.00752 -0.00769 2.08813 A2 2.06982 0.00000 0.00000 -0.00229 -0.00194 2.06788 A3 2.00476 -0.00002 0.00000 -0.00616 -0.00711 1.99765 A4 2.09982 0.00279 0.00000 0.00318 0.00272 2.10254 A5 2.05526 -0.00142 0.00000 -0.00156 -0.00132 2.05394 A6 2.05526 -0.00142 0.00000 -0.00153 -0.00132 2.05394 A7 1.79178 0.00039 0.00000 0.01822 0.01797 1.80976 A8 2.09582 -0.00043 0.00000 -0.00758 -0.00769 2.08813 A9 2.06982 0.00000 0.00000 -0.00224 -0.00194 2.06788 A10 1.75077 0.00118 0.00000 0.00865 0.00893 1.75970 A11 1.60930 -0.00069 0.00000 0.00474 0.00511 1.61440 A12 2.00476 -0.00002 0.00000 -0.00616 -0.00711 1.99765 A13 1.79178 0.00039 0.00000 0.01817 0.01797 1.80976 A14 1.60930 -0.00069 0.00000 0.00481 0.00511 1.61440 A15 1.75077 0.00118 0.00000 0.00860 0.00893 1.75970 A16 2.06982 0.00000 0.00000 -0.00229 -0.00194 2.06788 A17 2.09582 -0.00043 0.00000 -0.00752 -0.00769 2.08813 A18 2.00476 -0.00002 0.00000 -0.00616 -0.00711 1.99765 A19 2.09982 0.00279 0.00000 0.00318 0.00272 2.10254 A20 2.05526 -0.00142 0.00000 -0.00156 -0.00132 2.05394 A21 2.05526 -0.00142 0.00000 -0.00153 -0.00132 2.05394 A22 2.06982 0.00000 0.00000 -0.00224 -0.00194 2.06788 A23 2.09582 -0.00043 0.00000 -0.00758 -0.00769 2.08813 A24 2.00476 -0.00002 0.00000 -0.00616 -0.00711 1.99765 A25 1.79178 0.00039 0.00000 0.01817 0.01797 1.80976 A26 1.75077 0.00118 0.00000 0.00860 0.00893 1.75970 A27 1.60930 -0.00069 0.00000 0.00481 0.00511 1.61440 A28 1.79178 0.00039 0.00000 0.01822 0.01797 1.80976 A29 1.60930 -0.00069 0.00000 0.00474 0.00511 1.61440 A30 1.75077 0.00118 0.00000 0.00865 0.00893 1.75970 D1 3.08847 -0.00062 0.00000 -0.01755 -0.01756 3.07092 D2 0.35643 -0.00012 0.00000 -0.01740 -0.01745 0.33898 D3 -0.57049 -0.00157 0.00000 -0.05322 -0.05377 -0.62426 D4 2.98064 -0.00107 0.00000 -0.05307 -0.05366 2.92699 D5 -1.16847 0.00216 0.00000 0.03803 0.03768 -1.13079 D6 -3.08847 0.00062 0.00000 0.01798 0.01756 -3.07092 D7 0.57049 0.00157 0.00000 0.05368 0.05377 0.62426 D8 1.56358 0.00166 0.00000 0.03787 0.03757 1.60115 D9 -0.35643 0.00012 0.00000 0.01782 0.01745 -0.33898 D10 -2.98064 0.00107 0.00000 0.05353 0.05366 -2.92699 D11 0.00000 0.00000 0.00000 -0.00052 0.00000 0.00000 D12 2.09384 -0.00012 0.00000 0.00162 0.00276 2.09660 D13 -2.16885 -0.00014 0.00000 -0.00251 -0.00217 -2.17102 D14 2.16885 0.00014 0.00000 0.00144 0.00217 2.17102 D15 -2.02050 0.00002 0.00000 0.00358 0.00493 -2.01557 D16 0.00000 0.00000 0.00000 -0.00054 0.00000 0.00000 D17 -2.09384 0.00012 0.00000 -0.00270 -0.00276 -2.09660 D18 0.00000 0.00000 0.00000 -0.00056 0.00000 0.00000 D19 2.02050 -0.00002 0.00000 -0.00469 -0.00493 2.01557 D20 1.16847 -0.00216 0.00000 -0.03752 -0.03768 1.13079 D21 -1.56358 -0.00166 0.00000 -0.03737 -0.03757 -1.60115 D22 -0.57049 -0.00157 0.00000 -0.05322 -0.05377 -0.62426 D23 2.98064 -0.00107 0.00000 -0.05307 -0.05366 2.92699 D24 3.08847 -0.00062 0.00000 -0.01755 -0.01756 3.07092 D25 0.35643 -0.00012 0.00000 -0.01740 -0.01745 0.33898 D26 0.57049 0.00157 0.00000 0.05368 0.05377 0.62426 D27 -3.08847 0.00062 0.00000 0.01798 0.01756 -3.07092 D28 -2.98064 0.00107 0.00000 0.05353 0.05366 -2.92699 D29 -0.35643 0.00012 0.00000 0.01782 0.01745 -0.33898 D30 1.16847 -0.00216 0.00000 -0.03752 -0.03768 1.13079 D31 -1.56358 -0.00166 0.00000 -0.03737 -0.03757 -1.60115 D32 0.00000 0.00000 0.00000 -0.00052 0.00000 0.00000 D33 -2.09384 0.00012 0.00000 -0.00270 -0.00276 -2.09660 D34 2.16885 0.00014 0.00000 0.00144 0.00217 2.17102 D35 -2.16885 -0.00014 0.00000 -0.00251 -0.00217 -2.17102 D36 2.02050 -0.00002 0.00000 -0.00469 -0.00493 2.01557 D37 0.00000 0.00000 0.00000 -0.00054 0.00000 0.00000 D38 2.09384 -0.00012 0.00000 0.00162 0.00276 2.09660 D39 0.00000 0.00000 0.00000 -0.00056 0.00000 0.00000 D40 -2.02050 0.00002 0.00000 0.00358 0.00493 -2.01557 D41 -1.16847 0.00216 0.00000 0.03803 0.03768 -1.13079 D42 1.56358 0.00166 0.00000 0.03787 0.03757 1.60115 Item Value Threshold Converged? Maximum Force 0.003983 0.000450 NO RMS Force 0.001163 0.000300 NO Maximum Displacement 0.101915 0.001800 NO RMS Displacement 0.020041 0.001200 NO Predicted change in Energy=-5.219220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637370 2.705394 -0.065065 2 6 0 -1.394270 1.548903 0.007408 3 6 0 -0.849530 0.384684 0.520706 4 6 0 0.670054 -0.100082 -0.849468 5 6 0 0.598800 0.913089 -1.789696 6 6 0 0.882215 2.220628 -1.435239 7 1 0 -1.051328 3.583230 -0.525212 8 1 0 -2.231973 1.456066 -0.663803 9 1 0 -0.027004 0.752653 -2.651972 10 1 0 1.656043 2.399018 -0.711997 11 1 0 0.759772 3.005466 -2.158238 12 1 0 0.068786 2.905373 0.719195 13 1 0 -1.426557 -0.521204 0.510789 14 1 0 -0.154730 0.460454 1.336318 15 1 0 1.432527 -0.045901 -0.094875 16 1 0 0.384543 -1.098968 -1.122238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384060 0.000000 3 C 2.402880 1.384060 0.000000 4 C 3.193015 2.777558 2.102739 0.000000 5 C 2.777558 2.757929 2.777558 1.384060 0.000000 6 C 2.102739 2.777558 3.193015 2.402880 1.384060 7 H 1.074101 2.130675 3.371255 4.078614 3.384006 8 H 2.112361 1.077446 2.112361 3.298156 3.094469 9 H 3.298156 3.094469 3.298156 2.112361 1.077446 10 H 2.402525 3.247252 3.443108 2.690088 2.118297 11 H 2.534447 3.384006 4.078614 3.371255 2.130675 12 H 1.074109 2.118297 2.690088 3.443108 3.247252 13 H 3.371255 2.130675 1.074101 2.534447 3.384006 14 H 2.690088 2.118297 1.074109 2.402525 3.247252 15 H 3.443108 3.247252 2.402525 1.074109 2.118297 16 H 4.078614 3.384006 2.534447 1.074101 2.130675 6 7 8 9 10 6 C 0.000000 7 H 2.534447 0.000000 8 H 3.298156 2.436792 0.000000 9 H 2.112361 3.685718 3.051146 0.000000 10 H 1.074109 2.960930 4.001018 3.050683 0.000000 11 H 1.074101 2.506127 3.685718 2.436792 1.806293 12 H 2.402525 1.806293 3.050683 4.001018 2.196382 13 H 4.078614 4.249761 2.436792 3.685718 4.418747 14 H 3.443108 3.744451 3.050683 4.001018 3.351495 15 H 2.690088 4.418747 4.001018 3.050683 2.531488 16 H 3.371255 4.933674 3.685718 2.436792 3.744451 11 12 13 14 15 11 H 0.000000 12 H 2.960930 0.000000 13 H 4.933674 3.744451 0.000000 14 H 4.418747 2.531488 1.806293 0.000000 15 H 3.744451 3.351495 2.960930 2.196382 0.000000 16 H 4.249761 4.418747 2.506127 2.960930 1.806293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201440 1.051369 0.181461 2 6 0 0.000000 1.378965 -0.422563 3 6 0 -1.201440 1.051369 0.181461 4 6 0 -1.201440 -1.051369 0.181461 5 6 0 0.000000 -1.378965 -0.422563 6 6 0 1.201440 -1.051369 0.181461 7 1 0 2.124881 1.253063 -0.328705 8 1 0 0.000000 1.525573 -1.489987 9 1 0 0.000000 -1.525573 -1.489987 10 1 0 1.265744 -1.098191 1.252621 11 1 0 2.124881 -1.253063 -0.328705 12 1 0 1.265744 1.098191 1.252621 13 1 0 -2.124881 1.253063 -0.328705 14 1 0 -1.265744 1.098191 1.252621 15 1 0 -1.265744 -1.098191 1.252621 16 1 0 -2.124881 -1.253063 -0.328705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5512422 3.8381188 2.4235967 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8443031567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602416895 A.U. after 10 cycles Convg = 0.1892D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003555217 0.000697739 0.000430414 2 6 0.002542297 0.000039575 0.001077582 3 6 -0.003600255 0.000205086 0.000554765 4 6 0.000751031 -0.001183029 -0.003368688 5 6 0.000914920 0.000558729 0.002544950 6 6 0.000796070 -0.000690376 -0.003493038 7 1 -0.000306283 0.000013755 0.000053000 8 1 0.000129875 0.000345823 0.001417124 9 1 0.001444102 -0.000073432 0.000232117 10 1 0.000162138 0.000102035 0.000358471 11 1 0.000068128 -0.000105687 -0.000284599 12 1 0.000364393 0.000037513 0.000176103 13 1 -0.000301572 0.000065288 0.000039992 14 1 0.000359894 -0.000011693 0.000188523 15 1 0.000157639 0.000052829 0.000370891 16 1 0.000072840 -0.000054155 -0.000297606 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600255 RMS 0.001240263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003021347 RMS 0.000764398 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- 0.00588 0.01392 0.01669 0.02016 0.03016 Eigenvalues --- 0.03990 0.04186 0.05308 0.05338 0.06052 Eigenvalues --- 0.06190 0.06456 0.06653 0.06772 0.07168 Eigenvalues --- 0.07887 0.08197 0.08262 0.08358 0.08620 Eigenvalues --- 0.09867 0.10011 0.14713 0.14748 0.15670 Eigenvalues --- 0.16021 0.19197 0.32268 0.34436 0.34436 Eigenvalues --- 0.34436 0.34438 0.34441 0.34441 0.34441 Eigenvalues --- 0.34499 0.34598 0.38506 0.40362 0.40522 Eigenvalues --- 0.42186 0.569341000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21787 0.21787 0.21485 0.21485 0.21485 D40 D16 D37 D12 D38 1 0.21485 0.21183 0.21183 0.21052 0.21052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.00311 0.00000 0.00588 2 R2 0.00410 0.00000 0.00000 0.01392 3 R3 0.00301 0.00000 -0.00074 0.01669 4 R4 -0.05324 -0.00311 0.00000 0.02016 5 R5 0.00000 0.00000 0.00004 0.03016 6 R6 0.58238 0.00000 0.00000 0.03990 7 R7 -0.00410 0.00000 0.00000 0.04186 8 R8 -0.00301 0.00000 0.00000 0.05308 9 R9 -0.05324 0.00311 0.00000 0.05338 10 R10 -0.00301 0.00000 0.00006 0.06052 11 R11 -0.00410 0.00000 0.00000 0.06190 12 R12 0.05324 -0.00311 0.00000 0.06456 13 R13 0.00000 0.00000 0.00000 0.06653 14 R14 0.00301 0.00000 0.00000 0.06772 15 R15 0.00410 0.00000 0.00038 0.07168 16 R16 -0.58238 0.00000 0.00000 0.07887 17 A1 -0.04504 -0.01107 0.00000 0.08197 18 A2 -0.01647 0.00928 0.00000 0.08262 19 A3 -0.02203 -0.00125 0.00037 0.08358 20 A4 0.00000 0.00000 0.00000 0.08620 21 A5 -0.00685 0.00498 0.00000 0.09867 22 A6 0.00685 -0.00498 0.00016 0.10011 23 A7 -0.10963 -0.00914 0.00000 0.14713 24 A8 0.04504 0.01107 0.00000 0.14748 25 A9 0.01647 -0.00928 -0.00004 0.15670 26 A10 -0.04251 -0.00997 0.00000 0.16021 27 A11 -0.00157 0.01344 0.00000 0.19197 28 A12 0.02203 0.00125 0.00192 0.32268 29 A13 -0.10963 0.00914 0.00000 0.34436 30 A14 -0.00157 -0.01344 0.00000 0.34436 31 A15 -0.04251 0.00997 0.00000 0.34436 32 A16 0.01647 0.00928 0.00052 0.34438 33 A17 0.04504 -0.01107 0.00000 0.34441 34 A18 0.02203 -0.00125 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00685 0.00498 0.00049 0.34499 37 A21 -0.00685 -0.00498 0.00000 0.34598 38 A22 -0.01647 -0.00928 0.00000 0.38506 39 A23 -0.04504 0.01107 0.00247 0.40362 40 A24 -0.02203 0.00125 0.00000 0.40522 41 A25 0.10963 0.00914 0.00000 0.42186 42 A26 0.04251 0.00997 0.00635 0.56934 43 A27 0.00157 -0.01344 0.000001000.00000 44 A28 0.10963 -0.00914 0.000001000.00000 45 A29 0.00157 0.01344 0.000001000.00000 46 A30 0.04251 -0.00997 0.000001000.00000 47 D1 0.16530 -0.08421 0.000001000.00000 48 D2 0.16374 -0.08308 0.000001000.00000 49 D3 -0.00487 -0.09046 0.000001000.00000 50 D4 -0.00643 -0.08933 0.000001000.00000 51 D5 0.05673 -0.09776 0.000001000.00000 52 D6 0.16530 -0.08421 0.000001000.00000 53 D7 -0.00487 -0.09046 0.000001000.00000 54 D8 0.05517 -0.09662 0.000001000.00000 55 D9 0.16374 -0.08308 0.000001000.00000 56 D10 -0.00643 -0.08933 0.000001000.00000 57 D11 0.00000 0.20317 0.000001000.00000 58 D12 -0.00426 0.21052 0.000001000.00000 59 D13 0.01209 0.20750 0.000001000.00000 60 D14 -0.01209 0.20750 0.000001000.00000 61 D15 -0.01635 0.21485 0.000001000.00000 62 D16 0.00000 0.21183 0.000001000.00000 63 D17 0.00426 0.21052 0.000001000.00000 64 D18 0.00000 0.21787 0.000001000.00000 65 D19 0.01635 0.21485 0.000001000.00000 66 D20 -0.05673 -0.09776 0.000001000.00000 67 D21 -0.05517 -0.09662 0.000001000.00000 68 D22 0.00487 -0.09046 0.000001000.00000 69 D23 0.00643 -0.08933 0.000001000.00000 70 D24 -0.16530 -0.08421 0.000001000.00000 71 D25 -0.16374 -0.08308 0.000001000.00000 72 D26 0.00487 -0.09046 0.000001000.00000 73 D27 -0.16530 -0.08421 0.000001000.00000 74 D28 0.00643 -0.08933 0.000001000.00000 75 D29 -0.16374 -0.08308 0.000001000.00000 76 D30 0.05673 -0.09776 0.000001000.00000 77 D31 0.05517 -0.09662 0.000001000.00000 78 D32 0.00000 0.20317 0.000001000.00000 79 D33 -0.00426 0.21052 0.000001000.00000 80 D34 0.01209 0.20750 0.000001000.00000 81 D35 -0.01209 0.20750 0.000001000.00000 82 D36 -0.01635 0.21485 0.000001000.00000 83 D37 0.00000 0.21183 0.000001000.00000 84 D38 0.00426 0.21052 0.000001000.00000 85 D39 0.00000 0.21787 0.000001000.00000 86 D40 0.01635 0.21485 0.000001000.00000 87 D41 -0.05673 -0.09776 0.000001000.00000 88 D42 -0.05517 -0.09662 0.000001000.00000 RFO step: Lambda0=5.881556147D-03 Lambda=-1.34956718D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00596206 RMS(Int)= 0.00002611 Iteration 2 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000560 ClnCor: largest displacement from symmetrization is 6.55D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61549 -0.00061 0.00000 0.00031 0.00027 2.61577 R2 2.02976 0.00011 0.00000 0.00041 0.00041 2.03017 R3 2.02977 0.00038 0.00000 0.00120 0.00148 2.03125 R4 2.61549 -0.00061 0.00000 0.00030 0.00027 2.61577 R5 2.03608 -0.00101 0.00000 -0.00077 -0.00077 2.03531 R6 3.97360 0.00302 0.00000 -0.00064 -0.00060 3.97300 R7 2.02976 0.00011 0.00000 0.00041 0.00041 2.03017 R8 2.02977 0.00038 0.00000 0.00120 0.00148 2.03125 R9 2.61549 -0.00061 0.00000 0.00031 0.00027 2.61577 R10 2.02977 0.00038 0.00000 0.00120 0.00148 2.03125 R11 2.02976 0.00011 0.00000 0.00041 0.00041 2.03017 R12 2.61549 -0.00061 0.00000 0.00030 0.00027 2.61577 R13 2.03608 -0.00101 0.00000 -0.00077 -0.00077 2.03531 R14 2.02977 0.00038 0.00000 0.00120 0.00148 2.03125 R15 2.02976 0.00011 0.00000 0.00041 0.00041 2.03017 R16 3.97360 0.00302 0.00000 -0.00064 -0.00060 3.97300 A1 2.08813 -0.00017 0.00000 -0.00130 -0.00131 2.08682 A2 2.06788 0.00011 0.00000 0.00066 0.00050 2.06838 A3 1.99765 0.00006 0.00000 -0.00022 0.00003 1.99768 A4 2.10254 0.00247 0.00000 0.00618 0.00626 2.10880 A5 2.05394 -0.00118 0.00000 -0.00179 -0.00185 2.05209 A6 2.05394 -0.00118 0.00000 -0.00179 -0.00185 2.05209 A7 1.80976 -0.00021 0.00000 0.00146 0.00144 1.81120 A8 2.08813 -0.00017 0.00000 -0.00128 -0.00131 2.08682 A9 2.06788 0.00011 0.00000 0.00065 0.00050 2.06838 A10 1.75970 0.00078 0.00000 0.00163 0.00160 1.76130 A11 1.61440 -0.00058 0.00000 -0.00152 -0.00161 1.61279 A12 1.99765 0.00006 0.00000 -0.00022 0.00003 1.99768 A13 1.80976 -0.00021 0.00000 0.00147 0.00144 1.81120 A14 1.61440 -0.00058 0.00000 -0.00154 -0.00161 1.61279 A15 1.75970 0.00078 0.00000 0.00164 0.00160 1.76130 A16 2.06788 0.00011 0.00000 0.00066 0.00050 2.06838 A17 2.08813 -0.00017 0.00000 -0.00130 -0.00131 2.08682 A18 1.99765 0.00006 0.00000 -0.00022 0.00003 1.99768 A19 2.10254 0.00247 0.00000 0.00618 0.00626 2.10880 A20 2.05394 -0.00118 0.00000 -0.00179 -0.00185 2.05209 A21 2.05394 -0.00118 0.00000 -0.00179 -0.00185 2.05209 A22 2.06788 0.00011 0.00000 0.00065 0.00050 2.06838 A23 2.08813 -0.00017 0.00000 -0.00128 -0.00131 2.08682 A24 1.99765 0.00006 0.00000 -0.00022 0.00003 1.99768 A25 1.80976 -0.00021 0.00000 0.00147 0.00144 1.81120 A26 1.75970 0.00078 0.00000 0.00164 0.00160 1.76130 A27 1.61440 -0.00058 0.00000 -0.00154 -0.00161 1.61279 A28 1.80976 -0.00021 0.00000 0.00146 0.00144 1.81120 A29 1.61440 -0.00058 0.00000 -0.00152 -0.00161 1.61279 A30 1.75970 0.00078 0.00000 0.00163 0.00160 1.76130 D1 3.07092 -0.00018 0.00000 -0.00399 -0.00404 3.06688 D2 0.33898 -0.00015 0.00000 -0.01046 -0.01048 0.32850 D3 -0.62426 -0.00015 0.00000 -0.00573 -0.00554 -0.62980 D4 2.92699 -0.00013 0.00000 -0.01220 -0.01198 2.91500 D5 -1.13079 0.00093 0.00000 0.00629 0.00642 -1.12436 D6 -3.07092 0.00018 0.00000 0.00385 0.00404 -3.06688 D7 0.62426 0.00015 0.00000 0.00558 0.00554 0.62980 D8 1.60115 0.00090 0.00000 0.01277 0.01286 1.61401 D9 -0.33898 0.00015 0.00000 0.01033 0.01048 -0.32850 D10 -2.92699 0.00013 0.00000 0.01206 0.01198 -2.91500 D11 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D12 2.09660 -0.00010 0.00000 0.00067 0.00030 2.09690 D13 -2.17102 -0.00007 0.00000 0.00031 0.00018 -2.17083 D14 2.17102 0.00007 0.00000 0.00002 -0.00018 2.17083 D15 -2.01557 -0.00004 0.00000 0.00052 0.00012 -2.01545 D16 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 D17 -2.09660 0.00010 0.00000 -0.00033 -0.00030 -2.09690 D18 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 D19 2.01557 0.00004 0.00000 -0.00018 -0.00012 2.01545 D20 1.13079 -0.00093 0.00000 -0.00645 -0.00642 1.12436 D21 -1.60115 -0.00090 0.00000 -0.01293 -0.01286 -1.61401 D22 -0.62426 -0.00015 0.00000 -0.00573 -0.00554 -0.62980 D23 2.92699 -0.00013 0.00000 -0.01220 -0.01198 2.91500 D24 3.07092 -0.00018 0.00000 -0.00399 -0.00404 3.06688 D25 0.33898 -0.00015 0.00000 -0.01046 -0.01048 0.32850 D26 0.62426 0.00015 0.00000 0.00558 0.00554 0.62980 D27 -3.07092 0.00018 0.00000 0.00385 0.00404 -3.06688 D28 -2.92699 0.00013 0.00000 0.01206 0.01198 -2.91500 D29 -0.33898 0.00015 0.00000 0.01033 0.01048 -0.32850 D30 1.13079 -0.00093 0.00000 -0.00645 -0.00642 1.12436 D31 -1.60115 -0.00090 0.00000 -0.01293 -0.01286 -1.61401 D32 0.00000 0.00000 0.00000 0.00016 0.00000 0.00000 D33 -2.09660 0.00010 0.00000 -0.00033 -0.00030 -2.09690 D34 2.17102 0.00007 0.00000 0.00002 -0.00018 2.17083 D35 -2.17102 -0.00007 0.00000 0.00031 0.00018 -2.17083 D36 2.01557 0.00004 0.00000 -0.00018 -0.00012 2.01545 D37 0.00000 0.00000 0.00000 0.00017 0.00000 0.00000 D38 2.09660 -0.00010 0.00000 0.00067 0.00030 2.09690 D39 0.00000 0.00000 0.00000 0.00018 0.00000 0.00000 D40 -2.01557 -0.00004 0.00000 0.00052 0.00012 -2.01545 D41 -1.13079 0.00093 0.00000 0.00629 0.00642 -1.12436 D42 1.60115 0.00090 0.00000 0.01277 0.01286 1.61401 Item Value Threshold Converged? Maximum Force 0.003021 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.027746 0.001800 NO RMS Displacement 0.005962 0.001200 NO Predicted change in Energy=-6.758914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637572 2.707462 -0.066264 2 6 0 -1.392474 1.549859 0.011846 3 6 0 -0.850133 0.382365 0.520614 4 6 0 0.669222 -0.102329 -0.849353 5 6 0 0.603218 0.913208 -1.787622 6 6 0 0.881783 2.222768 -1.436230 7 1 0 -1.055772 3.582917 -0.527615 8 1 0 -2.237489 1.460081 -0.649894 9 1 0 -0.012321 0.750224 -2.656276 10 1 0 1.655202 2.406400 -0.712699 11 1 0 0.757602 3.004428 -2.162692 12 1 0 0.070622 2.911901 0.716080 13 1 0 -1.430982 -0.521307 0.508333 14 1 0 -0.154169 0.453023 1.336725 15 1 0 1.430410 -0.052477 -0.092053 16 1 0 0.382393 -1.099796 -1.126744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384205 0.000000 3 C 2.407423 1.384205 0.000000 4 C 3.196226 2.778845 2.102421 0.000000 5 C 2.778845 2.761557 2.778845 1.384205 0.000000 6 C 2.102421 2.778845 3.196226 2.407423 1.384205 7 H 1.074318 2.130190 3.374108 4.081685 3.386327 8 H 2.110999 1.077038 2.110999 3.306036 3.108554 9 H 3.306036 3.108554 3.306036 2.110999 1.077038 10 H 2.401109 3.247607 3.448837 2.698990 2.119375 11 H 2.535687 3.386327 4.081685 3.374108 2.130190 12 H 1.074893 2.119375 2.698990 3.448837 3.247607 13 H 3.374108 2.130190 1.074318 2.535687 3.386327 14 H 2.698990 2.119375 1.074893 2.401109 3.247607 15 H 3.448837 3.247607 2.401109 1.074893 2.119375 16 H 4.081685 3.386327 2.535687 1.074318 2.130190 6 7 8 9 10 6 C 0.000000 7 H 2.535687 0.000000 8 H 3.306036 2.432661 0.000000 9 H 2.110999 3.693797 3.079096 0.000000 10 H 1.074893 2.961052 4.006557 3.049761 0.000000 11 H 1.074318 2.509273 3.693797 2.432661 1.807153 12 H 2.401109 1.807153 3.049761 4.006557 2.192677 13 H 4.081685 4.249544 2.432661 3.693797 4.425710 14 H 3.448837 3.752984 3.049761 4.006557 3.360006 15 H 2.698990 4.425710 4.006557 3.049761 2.545940 16 H 3.374108 4.935086 3.693797 2.432661 3.752984 11 12 13 14 15 11 H 0.000000 12 H 2.961052 0.000000 13 H 4.935086 3.752984 0.000000 14 H 4.425710 2.545940 1.807153 0.000000 15 H 3.752984 3.360006 2.961052 2.192677 0.000000 16 H 4.249544 4.425710 2.509273 2.961052 1.807153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203711 1.051210 0.180063 2 6 0 0.000000 1.380778 -0.418674 3 6 0 -1.203711 1.051210 0.180063 4 6 0 -1.203711 -1.051210 0.180063 5 6 0 0.000000 -1.380778 -0.418674 6 6 0 1.203711 -1.051210 0.180063 7 1 0 2.124772 1.254637 -0.334158 8 1 0 0.000000 1.539548 -1.483945 9 1 0 0.000000 -1.539548 -1.483945 10 1 0 1.272970 -1.096338 1.251773 11 1 0 2.124772 -1.254637 -0.334158 12 1 0 1.272970 1.096338 1.251773 13 1 0 -2.124772 1.254637 -0.334158 14 1 0 -1.272970 1.096338 1.251773 15 1 0 -1.272970 -1.096338 1.251773 16 1 0 -2.124772 -1.254637 -0.334158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429968 3.8364526 2.4175189 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7155391841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602521777 A.U. after 9 cycles Convg = 0.4482D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002925604 0.000328945 0.001288656 2 6 0.001742844 0.000076551 0.000934522 3 6 -0.002880616 0.000821049 0.001164444 4 6 0.001498448 -0.000575928 -0.002784055 5 6 0.000828084 0.000368371 0.001759340 6 6 0.001453460 -0.001068032 -0.002659843 7 1 -0.000250845 -0.000095552 0.000212121 8 1 0.000163796 0.000175892 0.000756175 9 1 0.000763487 -0.000015417 0.000215448 10 1 -0.000330458 0.000025442 0.000027333 11 1 0.000179100 -0.000232710 -0.000175550 12 1 0.000048925 -0.000095586 -0.000314748 13 1 -0.000221506 0.000225371 0.000131116 14 1 0.000050915 -0.000073819 -0.000320243 15 1 -0.000328468 0.000047209 0.000021838 16 1 0.000208439 0.000088214 -0.000256554 ------------------------------------------------------------------- Cartesian Forces: Max 0.002925604 RMS 0.001033956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002955772 RMS 0.000613482 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- 0.00588 0.01388 0.01656 0.02008 0.03264 Eigenvalues --- 0.03991 0.04169 0.05308 0.05334 0.06062 Eigenvalues --- 0.06194 0.06452 0.06664 0.06772 0.07123 Eigenvalues --- 0.07883 0.08202 0.08270 0.08324 0.08634 Eigenvalues --- 0.09880 0.10042 0.14762 0.14797 0.15978 Eigenvalues --- 0.16037 0.19246 0.31587 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34447 Eigenvalues --- 0.34551 0.34598 0.38507 0.39821 0.40548 Eigenvalues --- 0.42185 0.526451000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21782 0.21782 0.21479 0.21479 0.21479 D15 D37 D16 D38 D12 1 0.21479 0.21177 0.21177 0.21051 0.21051 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05317 0.00307 0.00000 0.00588 2 R2 0.00410 0.00000 0.00000 0.01388 3 R3 0.00301 0.00000 -0.00150 0.01656 4 R4 -0.05317 -0.00307 0.00000 0.02008 5 R5 0.00000 0.00000 -0.00038 0.03264 6 R6 0.58272 0.00000 0.00000 0.03991 7 R7 -0.00410 0.00000 0.00000 0.04169 8 R8 -0.00301 0.00000 0.00000 0.05308 9 R9 -0.05317 0.00307 0.00000 0.05334 10 R10 -0.00301 0.00000 0.00012 0.06062 11 R11 -0.00410 0.00000 0.00000 0.06194 12 R12 0.05317 -0.00307 0.00000 0.06452 13 R13 0.00000 0.00000 0.00000 0.06664 14 R14 0.00301 0.00000 0.00000 0.06772 15 R15 0.00410 0.00000 -0.00020 0.07123 16 R16 -0.58272 0.00000 0.00000 0.07883 17 A1 -0.04527 -0.01101 0.00000 0.08202 18 A2 -0.01649 0.00928 0.00000 0.08270 19 A3 -0.02205 -0.00123 0.00033 0.08324 20 A4 0.00000 0.00000 0.00000 0.08634 21 A5 -0.00672 0.00487 0.00000 0.09880 22 A6 0.00672 -0.00487 0.00034 0.10042 23 A7 -0.10970 -0.00899 0.00000 0.14762 24 A8 0.04527 0.01101 0.00000 0.14797 25 A9 0.01649 -0.00928 -0.00104 0.15978 26 A10 -0.04289 -0.00998 0.00000 0.16037 27 A11 -0.00121 0.01342 0.00000 0.19246 28 A12 0.02205 0.00123 0.00173 0.31587 29 A13 -0.10970 0.00899 0.00000 0.34436 30 A14 -0.00121 -0.01342 0.00000 0.34436 31 A15 -0.04289 0.00998 0.00000 0.34436 32 A16 0.01649 0.00928 0.00000 0.34441 33 A17 0.04527 -0.01101 0.00000 0.34441 34 A18 0.02205 -0.00123 0.00000 0.34441 35 A19 0.00000 0.00000 0.00011 0.34447 36 A20 0.00672 0.00487 -0.00038 0.34551 37 A21 -0.00672 -0.00487 0.00000 0.34598 38 A22 -0.01649 -0.00928 0.00000 0.38507 39 A23 -0.04527 0.01101 -0.00134 0.39821 40 A24 -0.02205 0.00123 0.00000 0.40548 41 A25 0.10970 0.00899 0.00000 0.42185 42 A26 0.04289 0.00998 0.00494 0.52645 43 A27 0.00121 -0.01342 0.000001000.00000 44 A28 0.10970 -0.00899 0.000001000.00000 45 A29 0.00121 0.01342 0.000001000.00000 46 A30 0.04289 -0.00998 0.000001000.00000 47 D1 0.16504 -0.08432 0.000001000.00000 48 D2 0.16354 -0.08324 0.000001000.00000 49 D3 -0.00507 -0.09041 0.000001000.00000 50 D4 -0.00657 -0.08932 0.000001000.00000 51 D5 0.05618 -0.09777 0.000001000.00000 52 D6 0.16504 -0.08432 0.000001000.00000 53 D7 -0.00507 -0.09041 0.000001000.00000 54 D8 0.05468 -0.09668 0.000001000.00000 55 D9 0.16354 -0.08324 0.000001000.00000 56 D10 -0.00657 -0.08932 0.000001000.00000 57 D11 0.00000 0.20321 0.000001000.00000 58 D12 -0.00405 0.21051 0.000001000.00000 59 D13 0.01240 0.20749 0.000001000.00000 60 D14 -0.01240 0.20749 0.000001000.00000 61 D15 -0.01645 0.21479 0.000001000.00000 62 D16 0.00000 0.21177 0.000001000.00000 63 D17 0.00405 0.21051 0.000001000.00000 64 D18 0.00000 0.21782 0.000001000.00000 65 D19 0.01645 0.21479 0.000001000.00000 66 D20 -0.05618 -0.09777 0.000001000.00000 67 D21 -0.05468 -0.09668 0.000001000.00000 68 D22 0.00507 -0.09041 0.000001000.00000 69 D23 0.00657 -0.08932 0.000001000.00000 70 D24 -0.16504 -0.08432 0.000001000.00000 71 D25 -0.16354 -0.08324 0.000001000.00000 72 D26 0.00507 -0.09041 0.000001000.00000 73 D27 -0.16504 -0.08432 0.000001000.00000 74 D28 0.00657 -0.08932 0.000001000.00000 75 D29 -0.16354 -0.08324 0.000001000.00000 76 D30 0.05618 -0.09777 0.000001000.00000 77 D31 0.05468 -0.09668 0.000001000.00000 78 D32 0.00000 0.20321 0.000001000.00000 79 D33 -0.00405 0.21051 0.000001000.00000 80 D34 0.01240 0.20749 0.000001000.00000 81 D35 -0.01240 0.20749 0.000001000.00000 82 D36 -0.01645 0.21479 0.000001000.00000 83 D37 0.00000 0.21177 0.000001000.00000 84 D38 0.00405 0.21051 0.000001000.00000 85 D39 0.00000 0.21782 0.000001000.00000 86 D40 0.01645 0.21479 0.000001000.00000 87 D41 -0.05618 -0.09777 0.000001000.00000 88 D42 -0.05468 -0.09668 0.000001000.00000 RFO step: Lambda0=5.879863594D-03 Lambda=-2.09223429D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01115759 RMS(Int)= 0.00008918 Iteration 2 RMS(Cart)= 0.00008166 RMS(Int)= 0.00001301 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001301 ClnCor: largest displacement from symmetrization is 2.35D-04 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61577 -0.00095 0.00000 -0.00220 -0.00221 2.61356 R2 2.03017 -0.00007 0.00000 -0.00047 -0.00047 2.02970 R3 2.03125 -0.00022 0.00000 -0.00099 -0.00089 2.03037 R4 2.61577 -0.00095 0.00000 -0.00220 -0.00221 2.61356 R5 2.03531 -0.00061 0.00000 0.00060 0.00060 2.03591 R6 3.97300 0.00296 0.00000 0.01681 0.01683 3.98983 R7 2.03017 -0.00007 0.00000 -0.00047 -0.00047 2.02970 R8 2.03125 -0.00022 0.00000 -0.00099 -0.00089 2.03037 R9 2.61577 -0.00095 0.00000 -0.00220 -0.00221 2.61356 R10 2.03125 -0.00022 0.00000 -0.00099 -0.00089 2.03037 R11 2.03017 -0.00007 0.00000 -0.00047 -0.00047 2.02970 R12 2.61577 -0.00095 0.00000 -0.00220 -0.00221 2.61356 R13 2.03531 -0.00061 0.00000 0.00060 0.00060 2.03591 R14 2.03125 -0.00022 0.00000 -0.00099 -0.00089 2.03037 R15 2.03017 -0.00007 0.00000 -0.00047 -0.00047 2.02970 R16 3.97300 0.00296 0.00000 0.01681 0.01683 3.98983 A1 2.08682 -0.00019 0.00000 -0.00326 -0.00326 2.08356 A2 2.06838 0.00011 0.00000 0.00277 0.00272 2.07110 A3 1.99768 0.00006 0.00000 0.00015 0.00024 1.99793 A4 2.10880 0.00132 0.00000 0.00322 0.00321 2.11201 A5 2.05209 -0.00064 0.00000 0.00146 0.00139 2.05348 A6 2.05209 -0.00064 0.00000 0.00146 0.00139 2.05348 A7 1.81120 -0.00004 0.00000 0.00309 0.00308 1.81428 A8 2.08682 -0.00019 0.00000 -0.00325 -0.00326 2.08356 A9 2.06838 0.00011 0.00000 0.00277 0.00272 2.07110 A10 1.76130 0.00059 0.00000 0.00131 0.00131 1.76261 A11 1.61279 -0.00052 0.00000 -0.00376 -0.00379 1.60900 A12 1.99768 0.00006 0.00000 0.00015 0.00024 1.99793 A13 1.81120 -0.00004 0.00000 0.00310 0.00308 1.81428 A14 1.61279 -0.00052 0.00000 -0.00377 -0.00379 1.60900 A15 1.76130 0.00059 0.00000 0.00132 0.00131 1.76261 A16 2.06838 0.00011 0.00000 0.00277 0.00272 2.07110 A17 2.08682 -0.00019 0.00000 -0.00326 -0.00326 2.08356 A18 1.99768 0.00006 0.00000 0.00015 0.00024 1.99793 A19 2.10880 0.00132 0.00000 0.00322 0.00321 2.11201 A20 2.05209 -0.00064 0.00000 0.00146 0.00139 2.05348 A21 2.05209 -0.00064 0.00000 0.00146 0.00139 2.05348 A22 2.06838 0.00011 0.00000 0.00277 0.00272 2.07110 A23 2.08682 -0.00019 0.00000 -0.00325 -0.00326 2.08356 A24 1.99768 0.00006 0.00000 0.00015 0.00024 1.99793 A25 1.81120 -0.00004 0.00000 0.00310 0.00308 1.81428 A26 1.76130 0.00059 0.00000 0.00132 0.00131 1.76261 A27 1.61279 -0.00052 0.00000 -0.00377 -0.00379 1.60900 A28 1.81120 -0.00004 0.00000 0.00309 0.00308 1.81428 A29 1.61279 -0.00052 0.00000 -0.00376 -0.00379 1.60900 A30 1.76130 0.00059 0.00000 0.00131 0.00131 1.76261 D1 3.06688 -0.00004 0.00000 -0.00598 -0.00600 3.06088 D2 0.32850 0.00002 0.00000 -0.02309 -0.02310 0.30540 D3 -0.62980 -0.00005 0.00000 -0.00656 -0.00650 -0.63630 D4 2.91500 0.00000 0.00000 -0.02368 -0.02360 2.89140 D5 -1.12436 0.00066 0.00000 0.00817 0.00821 -1.11615 D6 -3.06688 0.00004 0.00000 0.00593 0.00600 -3.06088 D7 0.62980 0.00005 0.00000 0.00651 0.00650 0.63630 D8 1.61401 0.00060 0.00000 0.02528 0.02532 1.63933 D9 -0.32850 -0.00002 0.00000 0.02304 0.02310 -0.30540 D10 -2.91500 0.00000 0.00000 0.02362 0.02360 -2.89140 D11 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 D12 2.09690 -0.00005 0.00000 0.00239 0.00226 2.09916 D13 -2.17083 -0.00003 0.00000 0.00185 0.00180 -2.16903 D14 2.17083 0.00003 0.00000 -0.00173 -0.00180 2.16903 D15 -2.01545 -0.00002 0.00000 0.00060 0.00046 -2.01499 D16 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 D17 -2.09690 0.00005 0.00000 -0.00227 -0.00226 -2.09916 D18 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 D19 2.01545 0.00002 0.00000 -0.00048 -0.00046 2.01499 D20 1.12436 -0.00066 0.00000 -0.00823 -0.00821 1.11615 D21 -1.61401 -0.00060 0.00000 -0.02534 -0.02532 -1.63933 D22 -0.62980 -0.00005 0.00000 -0.00656 -0.00650 -0.63630 D23 2.91500 0.00000 0.00000 -0.02368 -0.02360 2.89140 D24 3.06688 -0.00004 0.00000 -0.00598 -0.00600 3.06088 D25 0.32850 0.00002 0.00000 -0.02309 -0.02310 0.30540 D26 0.62980 0.00005 0.00000 0.00651 0.00650 0.63630 D27 -3.06688 0.00004 0.00000 0.00593 0.00600 -3.06088 D28 -2.91500 0.00000 0.00000 0.02362 0.02360 -2.89140 D29 -0.32850 -0.00002 0.00000 0.02304 0.02310 -0.30540 D30 1.12436 -0.00066 0.00000 -0.00823 -0.00821 1.11615 D31 -1.61401 -0.00060 0.00000 -0.02534 -0.02532 -1.63933 D32 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 D33 -2.09690 0.00005 0.00000 -0.00227 -0.00226 -2.09916 D34 2.17083 0.00003 0.00000 -0.00173 -0.00180 2.16903 D35 -2.17083 -0.00003 0.00000 0.00185 0.00180 -2.16903 D36 2.01545 0.00002 0.00000 -0.00048 -0.00046 2.01499 D37 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 D38 2.09690 -0.00005 0.00000 0.00239 0.00226 2.09916 D39 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 D40 -2.01545 -0.00002 0.00000 0.00060 0.00046 -2.01499 D41 -1.12436 0.00066 0.00000 0.00817 0.00821 -1.11615 D42 1.61401 0.00060 0.00000 0.02528 0.02532 1.63933 Item Value Threshold Converged? Maximum Force 0.002956 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.056555 0.001800 NO RMS Displacement 0.011158 0.001200 NO Predicted change in Energy=-1.054466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.641077 2.708510 -0.063691 2 6 0 -1.395339 1.552319 0.020552 3 6 0 -0.853652 0.383267 0.523224 4 6 0 0.672137 -0.103479 -0.852544 5 6 0 0.612364 0.911836 -1.789746 6 6 0 0.884712 2.221764 -1.439459 7 1 0 -1.063606 3.580730 -0.526650 8 1 0 -2.256006 1.468796 -0.622075 9 1 0 0.017607 0.743484 -2.672139 10 1 0 1.655218 2.412059 -0.715238 11 1 0 0.758131 2.999573 -2.169267 12 1 0 0.070116 2.917727 0.714011 13 1 0 -1.438279 -0.517623 0.507816 14 1 0 -0.155751 0.447093 1.337624 15 1 0 1.429351 -0.058574 -0.091625 16 1 0 0.383458 -1.098780 -1.134801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383035 0.000000 3 C 2.407574 1.383035 0.000000 4 C 3.202203 2.788982 2.111325 0.000000 5 C 2.788982 2.778177 2.788982 1.383035 0.000000 6 C 2.111325 2.788982 3.202203 2.407574 1.383035 7 H 1.074071 2.126953 3.371956 4.085634 3.395185 8 H 2.111085 1.077355 2.111085 3.331545 3.146619 9 H 3.331545 3.146619 3.331545 2.111085 1.077355 10 H 2.405279 3.253680 3.456040 2.704299 2.119618 11 H 2.544789 3.395185 4.085634 3.371956 2.126953 12 H 1.074424 2.119618 2.704299 3.456040 3.253680 13 H 3.371956 2.126953 1.074071 2.544789 3.395185 14 H 2.704299 2.119618 1.074424 2.405279 3.253680 15 H 3.456040 3.253680 2.405279 1.074424 2.119618 16 H 4.085634 3.395185 2.544789 1.074071 2.126953 6 7 8 9 10 6 C 0.000000 7 H 2.544789 0.000000 8 H 3.331545 2.427178 0.000000 9 H 2.111085 3.717809 3.146133 0.000000 10 H 1.074424 2.965359 4.024437 3.048831 0.000000 11 H 1.074071 2.520845 3.717809 2.427178 1.806692 12 H 2.405279 1.806692 3.048831 4.024437 2.193399 13 H 4.085634 4.243465 2.427178 3.717809 4.432676 14 H 3.456040 3.757579 3.048831 4.024437 3.369709 15 H 2.704299 4.432676 4.024437 3.048831 2.558112 16 H 3.371956 4.935753 3.717809 2.427178 3.757579 11 12 13 14 15 11 H 0.000000 12 H 2.965359 0.000000 13 H 4.935753 3.757579 0.000000 14 H 4.432676 2.558112 1.806692 0.000000 15 H 3.757579 3.369709 2.965359 2.193399 0.000000 16 H 4.243465 4.432676 2.520845 2.965359 1.806692 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.203787 1.055663 0.178829 2 6 0 0.000000 1.389089 -0.414896 3 6 0 -1.203787 1.055663 0.178829 4 6 0 -1.203787 -1.055663 0.178829 5 6 0 0.000000 -1.389089 -0.414896 6 6 0 1.203787 -1.055663 0.178829 7 1 0 2.121733 1.260422 -0.339898 8 1 0 0.000000 1.573067 -1.476427 9 1 0 0.000000 -1.573067 -1.476427 10 1 0 1.279056 -1.096700 1.249827 11 1 0 2.121733 -1.260422 -0.339898 12 1 0 1.279056 1.096700 1.249827 13 1 0 -2.121733 1.260422 -0.339898 14 1 0 -1.279056 1.096700 1.249827 15 1 0 -1.279056 -1.096700 1.249827 16 1 0 -2.121733 -1.260422 -0.339898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5481536 3.8038413 2.4026449 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4055704404 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602626864 A.U. after 9 cycles Convg = 0.5663D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002393721 0.001127672 0.000763241 2 6 0.001002669 -0.000071339 0.000080523 3 6 -0.002515866 -0.000208413 0.001100483 4 6 0.001078951 -0.001355205 -0.002140879 5 6 0.000007446 0.000246149 0.000977893 6 6 0.001201097 -0.000019120 -0.002478121 7 1 -0.000145165 0.000297459 0.000278168 8 1 0.001058457 -0.000089720 0.000027908 9 1 -0.000050714 0.000264119 0.001028022 10 1 -0.000440317 0.000019721 0.000538755 11 1 0.000367555 0.000133895 -0.000184139 12 1 0.000533566 -0.000290960 -0.000339373 13 1 -0.000181658 -0.000101724 0.000378925 14 1 0.000560261 0.000001036 -0.000413076 15 1 -0.000413623 0.000311717 0.000465052 16 1 0.000331061 -0.000265288 -0.000083382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515866 RMS 0.000881692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001707246 RMS 0.000457930 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Eigenvalues --- 0.00585 0.01381 0.01549 0.01993 0.03468 Eigenvalues --- 0.03990 0.04158 0.05304 0.05324 0.06135 Eigenvalues --- 0.06201 0.06444 0.06675 0.06767 0.07084 Eigenvalues --- 0.07875 0.08217 0.08287 0.08289 0.08658 Eigenvalues --- 0.09905 0.10023 0.14858 0.14887 0.15786 Eigenvalues --- 0.16072 0.19275 0.30942 0.34436 0.34436 Eigenvalues --- 0.34436 0.34441 0.34441 0.34441 0.34449 Eigenvalues --- 0.34548 0.34598 0.38548 0.39464 0.40576 Eigenvalues --- 0.42176 0.499041000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21787 0.21787 0.21486 0.21486 0.21486 D40 D16 D37 D12 D38 1 0.21486 0.21184 0.21184 0.21076 0.21076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 0.00303 0.00000 0.00585 2 R2 0.00410 0.00000 0.00000 0.01381 3 R3 0.00301 0.00000 -0.00051 0.01549 4 R4 -0.05311 -0.00303 0.00000 0.01993 5 R5 0.00000 0.00000 0.00059 0.03468 6 R6 0.58296 0.00000 0.00000 0.03990 7 R7 -0.00410 0.00000 0.00000 0.04158 8 R8 -0.00301 0.00000 0.00000 0.05304 9 R9 -0.05311 0.00303 0.00000 0.05324 10 R10 -0.00301 0.00000 -0.00056 0.06135 11 R11 -0.00410 0.00000 0.00000 0.06201 12 R12 0.05311 -0.00303 0.00000 0.06444 13 R13 0.00000 0.00000 0.00000 0.06675 14 R14 0.00301 0.00000 0.00000 0.06767 15 R15 0.00410 0.00000 -0.00032 0.07084 16 R16 -0.58296 0.00000 0.00000 0.07875 17 A1 -0.04551 -0.01082 0.00000 0.08217 18 A2 -0.01645 0.00916 -0.00046 0.08287 19 A3 -0.02198 -0.00120 0.00000 0.08289 20 A4 0.00000 0.00000 0.00000 0.08658 21 A5 -0.00670 0.00465 0.00000 0.09905 22 A6 0.00670 -0.00465 -0.00022 0.10023 23 A7 -0.10987 -0.00882 0.00000 0.14858 24 A8 0.04551 0.01082 0.00000 0.14887 25 A9 0.01645 -0.00916 0.00065 0.15786 26 A10 -0.04327 -0.00997 0.00000 0.16072 27 A11 -0.00075 0.01341 0.00000 0.19275 28 A12 0.02198 0.00120 0.00178 0.30942 29 A13 -0.10987 0.00882 0.00000 0.34436 30 A14 -0.00075 -0.01341 0.00000 0.34436 31 A15 -0.04327 0.00997 0.00000 0.34436 32 A16 0.01645 0.00916 0.00000 0.34441 33 A17 0.04551 -0.01082 0.00000 0.34441 34 A18 0.02198 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00015 0.34449 36 A20 0.00670 0.00465 0.00024 0.34548 37 A21 -0.00670 -0.00465 0.00000 0.34598 38 A22 -0.01645 -0.00916 0.00000 0.38548 39 A23 -0.04551 0.01082 -0.00284 0.39464 40 A24 -0.02198 0.00120 0.00000 0.40576 41 A25 0.10987 0.00882 0.00000 0.42176 42 A26 0.04327 0.00997 -0.00233 0.49904 43 A27 0.00075 -0.01341 0.000001000.00000 44 A28 0.10987 -0.00882 0.000001000.00000 45 A29 0.00075 0.01341 0.000001000.00000 46 A30 0.04327 -0.00997 0.000001000.00000 47 D1 0.16475 -0.08406 0.000001000.00000 48 D2 0.16332 -0.08307 0.000001000.00000 49 D3 -0.00533 -0.08995 0.000001000.00000 50 D4 -0.00676 -0.08895 0.000001000.00000 51 D5 0.05583 -0.09741 0.000001000.00000 52 D6 0.16475 -0.08406 0.000001000.00000 53 D7 -0.00533 -0.08995 0.000001000.00000 54 D8 0.05441 -0.09642 0.000001000.00000 55 D9 0.16332 -0.08307 0.000001000.00000 56 D10 -0.00676 -0.08895 0.000001000.00000 57 D11 0.00000 0.20366 0.000001000.00000 58 D12 -0.00379 0.21076 0.000001000.00000 59 D13 0.01278 0.20775 0.000001000.00000 60 D14 -0.01278 0.20775 0.000001000.00000 61 D15 -0.01658 0.21486 0.000001000.00000 62 D16 0.00000 0.21184 0.000001000.00000 63 D17 0.00379 0.21076 0.000001000.00000 64 D18 0.00000 0.21787 0.000001000.00000 65 D19 0.01658 0.21486 0.000001000.00000 66 D20 -0.05583 -0.09741 0.000001000.00000 67 D21 -0.05441 -0.09642 0.000001000.00000 68 D22 0.00533 -0.08995 0.000001000.00000 69 D23 0.00676 -0.08895 0.000001000.00000 70 D24 -0.16475 -0.08406 0.000001000.00000 71 D25 -0.16332 -0.08307 0.000001000.00000 72 D26 0.00533 -0.08995 0.000001000.00000 73 D27 -0.16475 -0.08406 0.000001000.00000 74 D28 0.00676 -0.08895 0.000001000.00000 75 D29 -0.16332 -0.08307 0.000001000.00000 76 D30 0.05583 -0.09741 0.000001000.00000 77 D31 0.05441 -0.09642 0.000001000.00000 78 D32 0.00000 0.20366 0.000001000.00000 79 D33 -0.00379 0.21076 0.000001000.00000 80 D34 0.01278 0.20775 0.000001000.00000 81 D35 -0.01278 0.20775 0.000001000.00000 82 D36 -0.01658 0.21486 0.000001000.00000 83 D37 0.00000 0.21184 0.000001000.00000 84 D38 0.00379 0.21076 0.000001000.00000 85 D39 0.00000 0.21787 0.000001000.00000 86 D40 0.01658 0.21486 0.000001000.00000 87 D41 -0.05583 -0.09741 0.000001000.00000 88 D42 -0.05441 -0.09642 0.000001000.00000 RFO step: Lambda0=5.848672584D-03 Lambda=-8.04422215D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00307780 RMS(Int)= 0.00001615 Iteration 2 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000977 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000977 ClnCor: largest displacement from symmetrization is 3.11D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 0.00016 0.00000 0.00043 0.00027 2.61382 R2 2.02970 0.00018 0.00000 0.00039 0.00039 2.03009 R3 2.03037 0.00005 0.00000 0.00006 0.00139 2.03175 R4 2.61356 0.00016 0.00000 0.00041 0.00027 2.61382 R5 2.03591 -0.00086 0.00000 -0.00141 -0.00141 2.03450 R6 3.98983 0.00144 0.00000 0.00760 0.00777 3.99760 R7 2.02970 0.00018 0.00000 0.00039 0.00039 2.03009 R8 2.03037 0.00005 0.00000 0.00006 0.00139 2.03175 R9 2.61356 0.00016 0.00000 0.00043 0.00027 2.61382 R10 2.03037 0.00005 0.00000 0.00006 0.00139 2.03175 R11 2.02970 0.00018 0.00000 0.00039 0.00039 2.03009 R12 2.61356 0.00016 0.00000 0.00041 0.00027 2.61382 R13 2.03591 -0.00086 0.00000 -0.00141 -0.00141 2.03450 R14 2.03037 0.00005 0.00000 0.00006 0.00139 2.03175 R15 2.02970 0.00018 0.00000 0.00039 0.00039 2.03009 R16 3.98983 0.00144 0.00000 0.00760 0.00777 3.99760 A1 2.08356 0.00012 0.00000 0.00229 0.00224 2.08580 A2 2.07110 0.00006 0.00000 0.00115 0.00034 2.07143 A3 1.99793 -0.00001 0.00000 0.00088 0.00206 1.99999 A4 2.11201 0.00171 0.00000 0.00673 0.00720 2.11921 A5 2.05348 -0.00082 0.00000 -0.00120 -0.00151 2.05197 A6 2.05348 -0.00082 0.00000 -0.00123 -0.00151 2.05197 A7 1.81428 -0.00039 0.00000 -0.00357 -0.00355 1.81073 A8 2.08356 0.00012 0.00000 0.00237 0.00224 2.08580 A9 2.07110 0.00006 0.00000 0.00108 0.00034 2.07143 A10 1.76261 0.00041 0.00000 -0.00035 -0.00052 1.76209 A11 1.60900 -0.00035 0.00000 -0.00434 -0.00478 1.60422 A12 1.99793 -0.00001 0.00000 0.00089 0.00206 1.99999 A13 1.81428 -0.00039 0.00000 -0.00351 -0.00355 1.81073 A14 1.60900 -0.00035 0.00000 -0.00444 -0.00478 1.60422 A15 1.76261 0.00041 0.00000 -0.00027 -0.00052 1.76209 A16 2.07110 0.00006 0.00000 0.00115 0.00034 2.07143 A17 2.08356 0.00012 0.00000 0.00229 0.00224 2.08580 A18 1.99793 -0.00001 0.00000 0.00088 0.00206 1.99999 A19 2.11201 0.00171 0.00000 0.00673 0.00720 2.11921 A20 2.05348 -0.00082 0.00000 -0.00120 -0.00151 2.05197 A21 2.05348 -0.00082 0.00000 -0.00123 -0.00151 2.05197 A22 2.07110 0.00006 0.00000 0.00108 0.00034 2.07143 A23 2.08356 0.00012 0.00000 0.00237 0.00224 2.08580 A24 1.99793 -0.00001 0.00000 0.00089 0.00206 1.99999 A25 1.81428 -0.00039 0.00000 -0.00351 -0.00355 1.81073 A26 1.76261 0.00041 0.00000 -0.00027 -0.00052 1.76209 A27 1.60900 -0.00035 0.00000 -0.00444 -0.00478 1.60422 A28 1.81428 -0.00039 0.00000 -0.00357 -0.00355 1.81073 A29 1.60900 -0.00035 0.00000 -0.00434 -0.00478 1.60422 A30 1.76261 0.00041 0.00000 -0.00035 -0.00052 1.76209 D1 3.06088 0.00014 0.00000 0.00150 0.00128 3.06215 D2 0.30540 0.00014 0.00000 -0.01054 -0.01060 0.29479 D3 -0.63630 0.00046 0.00000 0.01019 0.01104 -0.62526 D4 2.89140 0.00046 0.00000 -0.00186 -0.00084 2.89056 D5 -1.11615 0.00016 0.00000 -0.00393 -0.00333 -1.11948 D6 -3.06088 -0.00014 0.00000 -0.00214 -0.00128 -3.06215 D7 0.63630 -0.00046 0.00000 -0.01087 -0.01104 0.62526 D8 1.63933 0.00016 0.00000 0.00812 0.00855 1.64789 D9 -0.30540 -0.00014 0.00000 0.00991 0.01060 -0.29479 D10 -2.89140 -0.00046 0.00000 0.00118 0.00084 -2.89056 D11 0.00000 0.00000 0.00000 0.00078 0.00000 0.00000 D12 2.09916 -0.00012 0.00000 -0.00006 -0.00177 2.09740 D13 -2.16903 -0.00016 0.00000 -0.00022 -0.00083 -2.16986 D14 2.16903 0.00016 0.00000 0.00181 0.00083 2.16986 D15 -2.01499 0.00004 0.00000 0.00097 -0.00094 -2.01593 D16 0.00000 0.00000 0.00000 0.00081 0.00000 0.00000 D17 -2.09916 0.00012 0.00000 0.00167 0.00177 -2.09740 D18 0.00000 0.00000 0.00000 0.00083 0.00000 0.00000 D19 2.01499 -0.00004 0.00000 0.00067 0.00094 2.01593 D20 1.11615 -0.00016 0.00000 0.00319 0.00333 1.11948 D21 -1.63933 -0.00016 0.00000 -0.00886 -0.00855 -1.64789 D22 -0.63630 0.00046 0.00000 0.01019 0.01104 -0.62526 D23 2.89140 0.00046 0.00000 -0.00186 -0.00084 2.89056 D24 3.06088 0.00014 0.00000 0.00150 0.00128 3.06215 D25 0.30540 0.00014 0.00000 -0.01054 -0.01060 0.29479 D26 0.63630 -0.00046 0.00000 -0.01087 -0.01104 0.62526 D27 -3.06088 -0.00014 0.00000 -0.00214 -0.00128 -3.06215 D28 -2.89140 -0.00046 0.00000 0.00118 0.00084 -2.89056 D29 -0.30540 -0.00014 0.00000 0.00991 0.01060 -0.29479 D30 1.11615 -0.00016 0.00000 0.00319 0.00333 1.11948 D31 -1.63933 -0.00016 0.00000 -0.00886 -0.00855 -1.64789 D32 0.00000 0.00000 0.00000 0.00078 0.00000 0.00000 D33 -2.09916 0.00012 0.00000 0.00167 0.00177 -2.09740 D34 2.16903 0.00016 0.00000 0.00181 0.00083 2.16986 D35 -2.16903 -0.00016 0.00000 -0.00022 -0.00083 -2.16986 D36 2.01499 -0.00004 0.00000 0.00067 0.00094 2.01593 D37 0.00000 0.00000 0.00000 0.00081 0.00000 0.00000 D38 2.09916 -0.00012 0.00000 -0.00006 -0.00177 2.09740 D39 0.00000 0.00000 0.00000 0.00083 0.00000 0.00000 D40 -2.01499 0.00004 0.00000 0.00097 -0.00094 -2.01593 D41 -1.11615 0.00016 0.00000 -0.00393 -0.00333 -1.11948 D42 1.63933 0.00016 0.00000 0.00812 0.00855 1.64789 Item Value Threshold Converged? Maximum Force 0.001707 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.008490 0.001800 NO RMS Displacement 0.003076 0.001200 NO Predicted change in Energy=-3.810917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.642889 2.711368 -0.063555 2 6 0 -1.392417 1.551874 0.019850 3 6 0 -0.855917 0.381167 0.524611 4 6 0 0.672845 -0.106528 -0.853837 5 6 0 0.611425 0.912624 -1.786968 6 6 0 0.885873 2.223673 -1.442004 7 1 0 -1.066156 3.582785 -0.527830 8 1 0 -2.256071 1.469906 -0.617700 9 1 0 0.022100 0.743141 -2.671873 10 1 0 1.653343 2.415912 -0.713994 11 1 0 0.757818 3.000915 -2.172465 12 1 0 0.072654 2.920171 0.711276 13 1 0 -1.441191 -0.519523 0.507634 14 1 0 -0.153786 0.443256 1.336474 15 1 0 1.426903 -0.061003 -0.088795 16 1 0 0.382783 -1.101394 -1.137001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383175 0.000000 3 C 2.412708 1.383175 0.000000 4 C 3.208775 2.789074 2.115438 0.000000 5 C 2.789074 2.772835 2.789074 1.383175 0.000000 6 C 2.115438 2.789074 3.208775 2.412708 1.383175 7 H 1.074279 2.128614 3.376714 4.091630 3.395507 8 H 2.109659 1.076609 2.109659 3.334584 3.146471 9 H 3.334584 3.146471 3.334584 2.109659 1.076609 10 H 2.404797 3.249883 3.459872 2.709914 2.120552 11 H 2.548199 3.395507 4.091630 3.376714 2.128614 12 H 1.075158 2.120552 2.709914 3.459872 3.249883 13 H 3.376714 2.128614 1.074279 2.548199 3.395507 14 H 2.709914 2.120552 1.075158 2.404797 3.249883 15 H 3.459872 3.249883 2.404797 1.075158 2.120552 16 H 4.091630 3.395507 2.548199 1.074279 2.128614 6 7 8 9 10 6 C 0.000000 7 H 2.548199 0.000000 8 H 3.334584 2.426568 0.000000 9 H 2.109659 3.720861 3.152439 0.000000 10 H 1.075158 2.965119 4.023396 3.048345 0.000000 11 H 1.074279 2.523941 3.720861 2.426568 1.808682 12 H 2.404797 1.808682 3.048345 4.023396 2.187292 13 H 4.091630 4.247561 2.426568 3.720861 4.436811 14 H 3.459872 3.763601 3.048345 4.023396 3.370683 15 H 2.709914 4.436811 4.023396 3.048345 2.564616 16 H 3.376714 4.940855 3.720861 2.426568 3.763601 11 12 13 14 15 11 H 0.000000 12 H 2.965119 0.000000 13 H 4.940855 3.763601 0.000000 14 H 4.436811 2.564616 1.808682 0.000000 15 H 3.763601 3.370683 2.965119 2.187292 0.000000 16 H 4.247561 4.436811 2.523941 2.965119 1.808682 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206354 1.057719 0.178125 2 6 0 0.000000 1.386417 -0.413349 3 6 0 -1.206354 1.057719 0.178125 4 6 0 -1.206354 -1.057719 0.178125 5 6 0 0.000000 -1.386417 -0.413349 6 6 0 1.206354 -1.057719 0.178125 7 1 0 2.123780 1.261970 -0.342150 8 1 0 0.000000 1.576220 -1.473095 9 1 0 0.000000 -1.576220 -1.473095 10 1 0 1.282308 -1.093646 1.249995 11 1 0 2.123780 -1.261970 -0.342150 12 1 0 1.282308 1.093646 1.249995 13 1 0 -2.123780 1.261970 -0.342150 14 1 0 -1.282308 1.093646 1.249995 15 1 0 -1.282308 -1.093646 1.249995 16 1 0 -2.123780 -1.261970 -0.342150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354655 3.8042773 2.3980270 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2775195066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602673705 A.U. after 8 cycles Convg = 0.6236D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001411607 -0.000111927 0.001185696 2 6 -0.000169295 0.000351102 0.001329681 3 6 -0.001319466 0.000895954 0.000931297 4 6 0.001234355 0.000081252 -0.001371423 5 6 0.001376820 -0.000142128 -0.000064415 6 6 0.001142215 -0.000926629 -0.001117024 7 1 -0.000215263 0.000002433 0.000503388 8 1 0.000771335 -0.000225883 -0.000615537 9 1 -0.000689305 0.000240079 0.000701489 10 1 -0.000655374 -0.000011819 -0.000145650 11 1 0.000484482 -0.000220795 -0.000127556 12 1 -0.000111947 -0.000185179 -0.000635645 13 1 -0.000190652 0.000271645 0.000435436 14 1 -0.000105983 -0.000119940 -0.000652112 15 1 -0.000649410 0.000053420 -0.000162117 16 1 0.000509094 0.000048417 -0.000195507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411607 RMS 0.000685205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001904659 RMS 0.000397696 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Eigenvalues --- 0.00586 0.00680 0.01387 0.01982 0.02996 Eigenvalues --- 0.03999 0.04121 0.05291 0.05335 0.06226 Eigenvalues --- 0.06233 0.06430 0.06650 0.06757 0.06980 Eigenvalues --- 0.07871 0.08193 0.08206 0.08286 0.08665 Eigenvalues --- 0.09875 0.10138 0.14933 0.14959 0.16015 Eigenvalues --- 0.17238 0.19287 0.29722 0.34436 0.34436 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.34640 0.38537 0.38622 0.40591 Eigenvalues --- 0.42191 0.481911000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21790 0.21790 0.21487 0.21487 0.21487 D15 D37 D16 D38 D12 1 0.21487 0.21185 0.21185 0.21067 0.21067 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 0.00302 0.00000 0.00586 2 R2 0.00410 0.00000 0.00088 0.00680 3 R3 0.00301 0.00000 0.00000 0.01387 4 R4 -0.05311 -0.00302 0.00000 0.01982 5 R5 0.00000 0.00000 0.00049 0.02996 6 R6 0.58309 0.00000 0.00000 0.03999 7 R7 -0.00410 0.00000 0.00000 0.04121 8 R8 -0.00301 0.00000 0.00000 0.05291 9 R9 -0.05311 0.00302 0.00000 0.05335 10 R10 -0.00301 0.00000 0.00000 0.06226 11 R11 -0.00410 0.00000 -0.00003 0.06233 12 R12 0.05311 -0.00302 0.00000 0.06430 13 R13 0.00000 0.00000 0.00000 0.06650 14 R14 0.00301 0.00000 0.00000 0.06757 15 R15 0.00410 0.00000 0.00004 0.06980 16 R16 -0.58309 0.00000 0.00000 0.07871 17 A1 -0.04508 -0.01089 0.00042 0.08193 18 A2 -0.01575 0.00930 0.00000 0.08206 19 A3 -0.02158 -0.00119 0.00000 0.08286 20 A4 0.00000 0.00000 0.00000 0.08665 21 A5 -0.00673 0.00448 0.00000 0.09875 22 A6 0.00673 -0.00448 0.00025 0.10138 23 A7 -0.10986 -0.00878 0.00000 0.14933 24 A8 0.04508 0.01089 0.00000 0.14959 25 A9 0.01575 -0.00930 0.00000 0.16015 26 A10 -0.04329 -0.01004 -0.00152 0.17238 27 A11 -0.00056 0.01346 0.00000 0.19287 28 A12 0.02158 0.00119 0.00113 0.29722 29 A13 -0.10986 0.00878 0.00000 0.34436 30 A14 -0.00056 -0.01346 0.00000 0.34436 31 A15 -0.04329 0.01004 0.00000 0.34436 32 A16 0.01575 0.00930 0.00048 0.34437 33 A17 0.04508 -0.01089 0.00000 0.34441 34 A18 0.02158 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00673 0.00448 0.00000 0.34598 37 A21 -0.00673 -0.00448 -0.00098 0.34640 38 A22 -0.01575 -0.00930 0.00000 0.38537 39 A23 -0.04508 0.01089 -0.00064 0.38622 40 A24 -0.02158 0.00119 0.00000 0.40591 41 A25 0.10986 0.00878 0.00000 0.42191 42 A26 0.04329 0.01004 -0.00273 0.48191 43 A27 0.00056 -0.01346 0.000001000.00000 44 A28 0.10986 -0.00878 0.000001000.00000 45 A29 0.00056 0.01346 0.000001000.00000 46 A30 0.04329 -0.01004 0.000001000.00000 47 D1 0.16485 -0.08411 0.000001000.00000 48 D2 0.16347 -0.08319 0.000001000.00000 49 D3 -0.00554 -0.08996 0.000001000.00000 50 D4 -0.00692 -0.08904 0.000001000.00000 51 D5 0.05545 -0.09753 0.000001000.00000 52 D6 0.16485 -0.08411 0.000001000.00000 53 D7 -0.00554 -0.08996 0.000001000.00000 54 D8 0.05407 -0.09661 0.000001000.00000 55 D9 0.16347 -0.08319 0.000001000.00000 56 D10 -0.00692 -0.08904 0.000001000.00000 57 D11 0.00000 0.20344 0.000001000.00000 58 D12 -0.00358 0.21067 0.000001000.00000 59 D13 0.01284 0.20764 0.000001000.00000 60 D14 -0.01284 0.20764 0.000001000.00000 61 D15 -0.01642 0.21487 0.000001000.00000 62 D16 0.00000 0.21185 0.000001000.00000 63 D17 0.00358 0.21067 0.000001000.00000 64 D18 0.00000 0.21790 0.000001000.00000 65 D19 0.01642 0.21487 0.000001000.00000 66 D20 -0.05545 -0.09753 0.000001000.00000 67 D21 -0.05407 -0.09661 0.000001000.00000 68 D22 0.00554 -0.08996 0.000001000.00000 69 D23 0.00692 -0.08904 0.000001000.00000 70 D24 -0.16485 -0.08411 0.000001000.00000 71 D25 -0.16347 -0.08319 0.000001000.00000 72 D26 0.00554 -0.08996 0.000001000.00000 73 D27 -0.16485 -0.08411 0.000001000.00000 74 D28 0.00692 -0.08904 0.000001000.00000 75 D29 -0.16347 -0.08319 0.000001000.00000 76 D30 0.05545 -0.09753 0.000001000.00000 77 D31 0.05407 -0.09661 0.000001000.00000 78 D32 0.00000 0.20344 0.000001000.00000 79 D33 -0.00358 0.21067 0.000001000.00000 80 D34 0.01284 0.20764 0.000001000.00000 81 D35 -0.01284 0.20764 0.000001000.00000 82 D36 -0.01642 0.21487 0.000001000.00000 83 D37 0.00000 0.21185 0.000001000.00000 84 D38 0.00358 0.21067 0.000001000.00000 85 D39 0.00000 0.21790 0.000001000.00000 86 D40 0.01642 0.21487 0.000001000.00000 87 D41 -0.05545 -0.09753 0.000001000.00000 88 D42 -0.05407 -0.09661 0.000001000.00000 RFO step: Lambda0=5.858215992D-03 Lambda=-1.60519967D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01105515 RMS(Int)= 0.00008505 Iteration 2 RMS(Cart)= 0.00007328 RMS(Int)= 0.00005326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005326 ClnCor: largest displacement from symmetrization is 1.35D-02 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61382 -0.00080 0.00000 -0.00568 -0.00495 2.60887 R2 2.03009 -0.00013 0.00000 -0.00165 -0.00165 2.02844 R3 2.03175 -0.00057 0.00000 -0.00240 -0.00820 2.02355 R4 2.61382 -0.00080 0.00000 -0.00558 -0.00495 2.60887 R5 2.03450 -0.00024 0.00000 0.00167 0.00166 2.03616 R6 3.99760 0.00190 0.00000 0.05427 0.05347 4.05107 R7 2.03009 -0.00013 0.00000 -0.00165 -0.00165 2.02844 R8 2.03175 -0.00057 0.00000 -0.00240 -0.00820 2.02355 R9 2.61382 -0.00080 0.00000 -0.00568 -0.00495 2.60887 R10 2.03175 -0.00057 0.00000 -0.00240 -0.00820 2.02355 R11 2.03009 -0.00013 0.00000 -0.00165 -0.00165 2.02844 R12 2.61382 -0.00080 0.00000 -0.00558 -0.00495 2.60887 R13 2.03450 -0.00024 0.00000 0.00167 0.00166 2.03616 R14 2.03175 -0.00057 0.00000 -0.00240 -0.00820 2.02355 R15 2.03009 -0.00013 0.00000 -0.00165 -0.00165 2.02844 R16 3.99760 0.00190 0.00000 0.05427 0.05347 4.05107 A1 2.08580 -0.00013 0.00000 0.00120 0.00129 2.08709 A2 2.07143 0.00008 0.00000 0.00432 0.00774 2.07918 A3 1.99999 -0.00001 0.00000 0.00546 0.00024 2.00022 A4 2.11921 0.00015 0.00000 -0.00222 -0.00456 2.11466 A5 2.05197 -0.00012 0.00000 0.00649 0.00756 2.05953 A6 2.05197 -0.00012 0.00000 0.00664 0.00756 2.05953 A7 1.81073 0.00006 0.00000 -0.00534 -0.00538 1.80535 A8 2.08580 -0.00013 0.00000 0.00084 0.00129 2.08709 A9 2.07143 0.00008 0.00000 0.00463 0.00774 2.07918 A10 1.76209 0.00033 0.00000 -0.00372 -0.00298 1.75911 A11 1.60422 -0.00028 0.00000 -0.01154 -0.00962 1.59459 A12 1.99999 -0.00001 0.00000 0.00542 0.00024 2.00022 A13 1.81073 0.00006 0.00000 -0.00563 -0.00538 1.80535 A14 1.60422 -0.00028 0.00000 -0.01109 -0.00962 1.59459 A15 1.76209 0.00033 0.00000 -0.00405 -0.00298 1.75911 A16 2.07143 0.00008 0.00000 0.00432 0.00774 2.07918 A17 2.08580 -0.00013 0.00000 0.00120 0.00129 2.08709 A18 1.99999 -0.00001 0.00000 0.00546 0.00024 2.00022 A19 2.11921 0.00015 0.00000 -0.00222 -0.00456 2.11466 A20 2.05197 -0.00012 0.00000 0.00649 0.00756 2.05953 A21 2.05197 -0.00012 0.00000 0.00664 0.00756 2.05953 A22 2.07143 0.00008 0.00000 0.00463 0.00774 2.07918 A23 2.08580 -0.00013 0.00000 0.00084 0.00129 2.08709 A24 1.99999 -0.00001 0.00000 0.00542 0.00024 2.00022 A25 1.81073 0.00006 0.00000 -0.00563 -0.00538 1.80535 A26 1.76209 0.00033 0.00000 -0.00405 -0.00298 1.75911 A27 1.60422 -0.00028 0.00000 -0.01109 -0.00962 1.59459 A28 1.81073 0.00006 0.00000 -0.00534 -0.00538 1.80535 A29 1.60422 -0.00028 0.00000 -0.01154 -0.00962 1.59459 A30 1.76209 0.00033 0.00000 -0.00372 -0.00298 1.75911 D1 3.06215 0.00017 0.00000 0.00596 0.00689 3.06904 D2 0.29479 0.00046 0.00000 -0.02817 -0.02797 0.26683 D3 -0.62526 0.00005 0.00000 0.02948 0.02584 -0.59942 D4 2.89056 0.00034 0.00000 -0.00465 -0.00901 2.88155 D5 -1.11948 0.00022 0.00000 -0.01115 -0.01376 -1.13324 D6 -3.06215 -0.00017 0.00000 -0.00317 -0.00689 -3.06904 D7 0.62526 -0.00005 0.00000 -0.02649 -0.02584 0.59942 D8 1.64789 -0.00008 0.00000 0.02295 0.02110 1.66898 D9 -0.29479 -0.00046 0.00000 0.03093 0.02797 -0.26683 D10 -2.89056 -0.00034 0.00000 0.00761 0.00901 -2.88155 D11 0.00000 0.00000 0.00000 -0.00338 0.00000 0.00000 D12 2.09740 0.00001 0.00000 -0.00323 0.00428 2.10168 D13 -2.16986 -0.00002 0.00000 -0.00071 0.00198 -2.16788 D14 2.16986 0.00002 0.00000 -0.00619 -0.00198 2.16788 D15 -2.01593 0.00004 0.00000 -0.00604 0.00230 -2.01363 D16 0.00000 0.00000 0.00000 -0.00352 0.00000 0.00000 D17 -2.09740 -0.00001 0.00000 -0.00376 -0.00428 -2.10168 D18 0.00000 0.00000 0.00000 -0.00362 0.00000 0.00000 D19 2.01593 -0.00004 0.00000 -0.00109 -0.00230 2.01363 D20 1.11948 -0.00022 0.00000 0.01439 0.01376 1.13324 D21 -1.64789 0.00008 0.00000 -0.01974 -0.02110 -1.66898 D22 -0.62526 0.00005 0.00000 0.02948 0.02584 -0.59942 D23 2.89056 0.00034 0.00000 -0.00465 -0.00901 2.88155 D24 3.06215 0.00017 0.00000 0.00596 0.00689 3.06904 D25 0.29479 0.00046 0.00000 -0.02817 -0.02797 0.26683 D26 0.62526 -0.00005 0.00000 -0.02649 -0.02584 0.59942 D27 -3.06215 -0.00017 0.00000 -0.00317 -0.00689 -3.06904 D28 -2.89056 -0.00034 0.00000 0.00761 0.00901 -2.88155 D29 -0.29479 -0.00046 0.00000 0.03093 0.02797 -0.26683 D30 1.11948 -0.00022 0.00000 0.01439 0.01376 1.13324 D31 -1.64789 0.00008 0.00000 -0.01974 -0.02110 -1.66898 D32 0.00000 0.00000 0.00000 -0.00338 0.00000 0.00000 D33 -2.09740 -0.00001 0.00000 -0.00376 -0.00428 -2.10168 D34 2.16986 0.00002 0.00000 -0.00619 -0.00198 2.16788 D35 -2.16986 -0.00002 0.00000 -0.00071 0.00198 -2.16788 D36 2.01593 -0.00004 0.00000 -0.00109 -0.00230 2.01363 D37 0.00000 0.00000 0.00000 -0.00352 0.00000 0.00000 D38 2.09740 0.00001 0.00000 -0.00323 0.00428 2.10168 D39 0.00000 0.00000 0.00000 -0.00362 0.00000 0.00000 D40 -2.01593 0.00004 0.00000 -0.00604 0.00230 -2.01363 D41 -1.11948 0.00022 0.00000 -0.01115 -0.01376 -1.13324 D42 1.64789 -0.00008 0.00000 0.02295 0.02110 1.66898 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.035345 0.001800 NO RMS Displacement 0.011022 0.001200 NO Predicted change in Energy=-4.050825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651940 2.711196 -0.051820 2 6 0 -1.399538 1.552882 0.021264 3 6 0 -0.864292 0.388385 0.534481 4 6 0 0.684918 -0.105833 -0.862406 5 6 0 0.613410 0.910727 -1.793764 6 6 0 0.897270 2.216978 -1.448707 7 1 0 -1.070550 3.583636 -0.516373 8 1 0 -2.274775 1.475478 -0.602397 9 1 0 0.039202 0.737291 -2.688855 10 1 0 1.654360 2.409898 -0.716418 11 1 0 0.769087 2.996769 -2.175131 12 1 0 0.068322 2.915864 0.713675 13 1 0 -1.445168 -0.514115 0.517941 14 1 0 -0.157213 0.448853 1.336373 15 1 0 1.428825 -0.057113 -0.093720 16 1 0 0.394469 -1.100983 -1.140817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380556 0.000000 3 C 2.405056 1.380556 0.000000 4 C 3.221784 2.806629 2.143735 0.000000 5 C 2.806629 2.785435 2.806629 1.380556 0.000000 6 C 2.143735 2.806629 3.221784 2.405056 1.380556 7 H 1.073404 2.126323 3.369936 4.100438 3.407623 8 H 2.112753 1.077489 2.112753 3.365699 3.174887 9 H 3.365699 3.174887 3.365699 2.112753 1.077489 10 H 2.418985 3.256523 3.463361 2.700006 2.119378 11 H 2.570860 3.407623 4.100438 3.369936 2.126323 12 H 1.070817 2.119378 2.700006 3.463361 3.256523 13 H 3.369936 2.126323 1.073404 2.570860 3.407623 14 H 2.700006 2.119378 1.070817 2.418985 3.256523 15 H 3.463361 3.256523 2.418985 1.070817 2.119378 16 H 4.100438 3.407623 2.570860 1.073404 2.126323 6 7 8 9 10 6 C 0.000000 7 H 2.570860 0.000000 8 H 3.365699 2.429380 0.000000 9 H 2.112753 3.748721 3.201986 0.000000 10 H 1.070817 2.973687 4.040326 3.049075 0.000000 11 H 1.073404 2.545615 3.748721 2.429380 1.804430 12 H 2.418985 1.804430 3.049075 4.040326 2.194694 13 H 4.100438 4.242842 2.429380 3.748721 4.436279 14 H 3.463361 3.754160 3.049075 4.040326 3.367706 15 H 2.700006 4.436279 4.040326 3.049075 2.554361 16 H 3.369936 4.947915 3.748721 2.429380 3.754160 11 12 13 14 15 11 H 0.000000 12 H 2.973687 0.000000 13 H 4.947915 3.754160 0.000000 14 H 4.436279 2.554361 1.804430 0.000000 15 H 3.754160 3.367706 2.973687 2.194694 0.000000 16 H 4.242842 4.436279 2.545615 2.973687 1.804430 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.202528 1.071867 0.179898 2 6 0 0.000000 1.392718 -0.417527 3 6 0 -1.202528 1.071867 0.179898 4 6 0 -1.202528 -1.071867 0.179898 5 6 0 0.000000 -1.392718 -0.417527 6 6 0 1.202528 -1.071867 0.179898 7 1 0 2.121421 1.272807 -0.337263 8 1 0 0.000000 1.600993 -1.474695 9 1 0 0.000000 -1.600993 -1.474695 10 1 0 1.277181 -1.097347 1.247805 11 1 0 2.121421 -1.272807 -0.337263 12 1 0 1.277181 1.097347 1.247805 13 1 0 -2.121421 1.272807 -0.337263 14 1 0 -1.277181 1.097347 1.247805 15 1 0 -1.277181 -1.097347 1.247805 16 1 0 -2.121421 -1.272807 -0.337263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5537720 3.7407449 2.3795903 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8519081387 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602586710 A.U. after 9 cycles Convg = 0.7548D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002053743 0.001027781 -0.003407118 2 6 -0.000423327 0.000741502 0.002784361 3 6 -0.002343680 -0.002143692 -0.002606607 4 6 -0.003064909 -0.001913611 -0.001956292 5 6 0.002888231 -0.000314927 -0.000201593 6 6 -0.002774972 0.001257862 -0.002756804 7 1 -0.000402714 0.000596980 0.000201100 8 1 0.002170894 -0.000413246 -0.000850927 9 1 -0.001035710 0.000609701 0.002040392 10 1 0.001384548 0.000023981 0.002128969 11 1 0.000406237 0.000338915 -0.000528312 12 1 0.001951444 -0.000156866 0.001617812 13 1 -0.000489593 -0.000353340 0.000440971 14 1 0.002017415 0.000564760 0.001435666 15 1 0.001450519 0.000745607 0.001946823 16 1 0.000319359 -0.000611406 -0.000288442 ------------------------------------------------------------------- Cartesian Forces: Max 0.003407118 RMS 0.001605625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002515319 RMS 0.000819916 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 Eigenvalues --- 0.00582 0.01374 0.01396 0.01958 0.01976 Eigenvalues --- 0.04009 0.04091 0.05256 0.05339 0.06268 Eigenvalues --- 0.06326 0.06404 0.06586 0.06730 0.06939 Eigenvalues --- 0.07860 0.08135 0.08202 0.08289 0.08675 Eigenvalues --- 0.09826 0.10109 0.15092 0.15107 0.15922 Eigenvalues --- 0.17281 0.19179 0.29482 0.34421 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.34743 0.38595 0.38618 0.40574 Eigenvalues --- 0.42205 0.477131000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D19 D36 D15 1 0.21826 0.21826 0.21522 0.21522 0.21522 D40 D16 D37 D12 D38 1 0.21522 0.21218 0.21218 0.21104 0.21104 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05324 0.00303 0.00000 0.00582 2 R2 0.00410 0.00000 0.00110 0.01374 3 R3 0.00301 0.00000 0.00000 0.01396 4 R4 -0.05324 -0.00303 0.00000 0.01958 5 R5 0.00000 0.00000 0.00017 0.01976 6 R6 0.58257 0.00000 0.00000 0.04009 7 R7 -0.00410 0.00000 0.00000 0.04091 8 R8 -0.00301 0.00000 0.00000 0.05256 9 R9 -0.05324 0.00303 0.00000 0.05339 10 R10 -0.00301 0.00000 0.00000 0.06268 11 R11 -0.00410 0.00000 -0.00070 0.06326 12 R12 0.05324 -0.00303 0.00000 0.06404 13 R13 0.00000 0.00000 0.00000 0.06586 14 R14 0.00301 0.00000 0.00000 0.06730 15 R15 0.00410 0.00000 -0.00093 0.06939 16 R16 -0.58257 0.00000 0.00000 0.07860 17 A1 -0.04402 -0.01081 -0.00032 0.08135 18 A2 -0.01449 0.00929 0.00000 0.08202 19 A3 -0.02066 -0.00117 0.00000 0.08289 20 A4 0.00000 0.00000 0.00000 0.08675 21 A5 -0.00717 0.00409 0.00000 0.09826 22 A6 0.00717 -0.00409 -0.00054 0.10109 23 A7 -0.10992 -0.00887 0.00000 0.15092 24 A8 0.04402 0.01081 0.00000 0.15107 25 A9 0.01449 -0.00929 0.00000 0.15922 26 A10 -0.04277 -0.01014 -0.00242 0.17281 27 A11 -0.00036 0.01359 0.00000 0.19179 28 A12 0.02066 0.00117 0.00271 0.29482 29 A13 -0.10992 0.00887 -0.00195 0.34421 30 A14 -0.00036 -0.01359 0.00000 0.34436 31 A15 -0.04277 0.01014 0.00000 0.34436 32 A16 0.01449 0.00929 0.00000 0.34436 33 A17 0.04402 -0.01081 0.00000 0.34441 34 A18 0.02066 -0.00117 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00717 0.00409 0.00000 0.34598 37 A21 -0.00717 -0.00409 0.00426 0.34743 38 A22 -0.01449 -0.00929 0.00000 0.38595 39 A23 -0.04402 0.01081 -0.00455 0.38618 40 A24 -0.02066 0.00117 0.00000 0.40574 41 A25 0.10992 0.00887 0.00000 0.42205 42 A26 0.04277 0.01014 0.00052 0.47713 43 A27 0.00036 -0.01359 0.000001000.00000 44 A28 0.10992 -0.00887 0.000001000.00000 45 A29 0.00036 0.01359 0.000001000.00000 46 A30 0.04277 -0.01014 0.000001000.00000 47 D1 0.16535 -0.08328 0.000001000.00000 48 D2 0.16400 -0.08251 0.000001000.00000 49 D3 -0.00581 -0.08921 0.000001000.00000 50 D4 -0.00715 -0.08845 0.000001000.00000 51 D5 0.05615 -0.09697 0.000001000.00000 52 D6 0.16535 -0.08328 0.000001000.00000 53 D7 -0.00581 -0.08921 0.000001000.00000 54 D8 0.05480 -0.09620 0.000001000.00000 55 D9 0.16400 -0.08251 0.000001000.00000 56 D10 -0.00715 -0.08845 0.000001000.00000 57 D11 0.00000 0.20383 0.000001000.00000 58 D12 -0.00346 0.21104 0.000001000.00000 59 D13 0.01264 0.20800 0.000001000.00000 60 D14 -0.01264 0.20800 0.000001000.00000 61 D15 -0.01610 0.21522 0.000001000.00000 62 D16 0.00000 0.21218 0.000001000.00000 63 D17 0.00346 0.21104 0.000001000.00000 64 D18 0.00000 0.21826 0.000001000.00000 65 D19 0.01610 0.21522 0.000001000.00000 66 D20 -0.05615 -0.09697 0.000001000.00000 67 D21 -0.05480 -0.09620 0.000001000.00000 68 D22 0.00581 -0.08921 0.000001000.00000 69 D23 0.00715 -0.08845 0.000001000.00000 70 D24 -0.16535 -0.08328 0.000001000.00000 71 D25 -0.16400 -0.08251 0.000001000.00000 72 D26 0.00581 -0.08921 0.000001000.00000 73 D27 -0.16535 -0.08328 0.000001000.00000 74 D28 0.00715 -0.08845 0.000001000.00000 75 D29 -0.16400 -0.08251 0.000001000.00000 76 D30 0.05615 -0.09697 0.000001000.00000 77 D31 0.05480 -0.09620 0.000001000.00000 78 D32 0.00000 0.20383 0.000001000.00000 79 D33 -0.00346 0.21104 0.000001000.00000 80 D34 0.01264 0.20800 0.000001000.00000 81 D35 -0.01264 0.20800 0.000001000.00000 82 D36 -0.01610 0.21522 0.000001000.00000 83 D37 0.00000 0.21218 0.000001000.00000 84 D38 0.00346 0.21104 0.000001000.00000 85 D39 0.00000 0.21826 0.000001000.00000 86 D40 0.01610 0.21522 0.000001000.00000 87 D41 -0.05615 -0.09697 0.000001000.00000 88 D42 -0.05480 -0.09620 0.000001000.00000 RFO step: Lambda0=5.816030364D-03 Lambda=-2.88343785D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00853822 RMS(Int)= 0.00006152 Iteration 2 RMS(Cart)= 0.00005370 RMS(Int)= 0.00002112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002112 ClnCor: largest displacement from symmetrization is 4.84D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60887 0.00097 0.00000 0.00262 0.00265 2.61152 R2 2.02844 0.00056 0.00000 0.00104 0.00104 2.02948 R3 2.02355 0.00244 0.00000 0.00669 0.00648 2.03003 R4 2.60887 0.00097 0.00000 0.00263 0.00265 2.61152 R5 2.03616 -0.00124 0.00000 -0.00135 -0.00135 2.03481 R6 4.05107 -0.00030 0.00000 -0.02526 -0.02529 4.02578 R7 2.02844 0.00056 0.00000 0.00104 0.00104 2.02948 R8 2.02355 0.00244 0.00000 0.00669 0.00648 2.03003 R9 2.60887 0.00097 0.00000 0.00262 0.00265 2.61152 R10 2.02355 0.00244 0.00000 0.00669 0.00648 2.03003 R11 2.02844 0.00056 0.00000 0.00104 0.00104 2.02948 R12 2.60887 0.00097 0.00000 0.00263 0.00265 2.61152 R13 2.03616 -0.00124 0.00000 -0.00135 -0.00135 2.03481 R14 2.02355 0.00244 0.00000 0.00669 0.00648 2.03003 R15 2.02844 0.00056 0.00000 0.00104 0.00104 2.02948 R16 4.05107 -0.00030 0.00000 -0.02526 -0.02529 4.02578 A1 2.08709 0.00020 0.00000 0.00079 0.00079 2.08789 A2 2.07918 -0.00025 0.00000 -0.00550 -0.00538 2.07379 A3 2.00022 0.00010 0.00000 0.00214 0.00195 2.00217 A4 2.11466 0.00252 0.00000 0.00320 0.00305 2.11770 A5 2.05953 -0.00131 0.00000 -0.00507 -0.00511 2.05442 A6 2.05953 -0.00131 0.00000 -0.00507 -0.00511 2.05442 A7 1.80535 -0.00050 0.00000 0.00067 0.00068 1.80603 A8 2.08709 0.00020 0.00000 0.00078 0.00079 2.08789 A9 2.07918 -0.00025 0.00000 -0.00549 -0.00538 2.07379 A10 1.75911 0.00044 0.00000 0.00058 0.00060 1.75970 A11 1.59459 -0.00005 0.00000 0.00387 0.00394 1.59853 A12 2.00022 0.00010 0.00000 0.00214 0.00195 2.00217 A13 1.80535 -0.00050 0.00000 0.00066 0.00068 1.80603 A14 1.59459 -0.00005 0.00000 0.00388 0.00394 1.59853 A15 1.75911 0.00044 0.00000 0.00056 0.00060 1.75970 A16 2.07918 -0.00025 0.00000 -0.00550 -0.00538 2.07379 A17 2.08709 0.00020 0.00000 0.00079 0.00079 2.08789 A18 2.00022 0.00010 0.00000 0.00214 0.00195 2.00217 A19 2.11466 0.00252 0.00000 0.00320 0.00305 2.11770 A20 2.05953 -0.00131 0.00000 -0.00507 -0.00511 2.05442 A21 2.05953 -0.00131 0.00000 -0.00507 -0.00511 2.05442 A22 2.07918 -0.00025 0.00000 -0.00549 -0.00538 2.07379 A23 2.08709 0.00020 0.00000 0.00078 0.00079 2.08789 A24 2.00022 0.00010 0.00000 0.00214 0.00195 2.00217 A25 1.80535 -0.00050 0.00000 0.00066 0.00068 1.80603 A26 1.75911 0.00044 0.00000 0.00056 0.00060 1.75970 A27 1.59459 -0.00005 0.00000 0.00388 0.00394 1.59853 A28 1.80535 -0.00050 0.00000 0.00067 0.00068 1.80603 A29 1.59459 -0.00005 0.00000 0.00387 0.00394 1.59853 A30 1.75911 0.00044 0.00000 0.00058 0.00060 1.75970 D1 3.06904 -0.00005 0.00000 -0.00154 -0.00149 3.06755 D2 0.26683 0.00060 0.00000 0.02251 0.02251 0.28934 D3 -0.59942 0.00009 0.00000 -0.00627 -0.00640 -0.60582 D4 2.88155 0.00074 0.00000 0.01777 0.01761 2.89916 D5 -1.13324 0.00035 0.00000 0.00319 0.00309 -1.13015 D6 -3.06904 0.00005 0.00000 0.00163 0.00149 -3.06755 D7 0.59942 -0.00009 0.00000 0.00638 0.00640 0.60582 D8 1.66898 -0.00030 0.00000 -0.02086 -0.02092 1.64806 D9 -0.26683 -0.00060 0.00000 -0.02241 -0.02251 -0.28934 D10 -2.88155 -0.00074 0.00000 -0.01767 -0.01761 -2.89916 D11 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D12 2.10168 -0.00035 0.00000 -0.00461 -0.00434 2.09734 D13 -2.16788 -0.00021 0.00000 -0.00149 -0.00139 -2.16927 D14 2.16788 0.00021 0.00000 0.00124 0.00139 2.16927 D15 -2.01363 -0.00015 0.00000 -0.00325 -0.00295 -2.01658 D16 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D17 -2.10168 0.00035 0.00000 0.00436 0.00434 -2.09734 D18 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D19 2.01363 0.00015 0.00000 0.00299 0.00295 2.01658 D20 1.13324 -0.00035 0.00000 -0.00307 -0.00309 1.13015 D21 -1.66898 0.00030 0.00000 0.02097 0.02092 -1.64806 D22 -0.59942 0.00009 0.00000 -0.00627 -0.00640 -0.60582 D23 2.88155 0.00074 0.00000 0.01777 0.01761 2.89916 D24 3.06904 -0.00005 0.00000 -0.00154 -0.00149 3.06755 D25 0.26683 0.00060 0.00000 0.02251 0.02251 0.28934 D26 0.59942 -0.00009 0.00000 0.00638 0.00640 0.60582 D27 -3.06904 0.00005 0.00000 0.00163 0.00149 -3.06755 D28 -2.88155 -0.00074 0.00000 -0.01767 -0.01761 -2.89916 D29 -0.26683 -0.00060 0.00000 -0.02241 -0.02251 -0.28934 D30 1.13324 -0.00035 0.00000 -0.00307 -0.00309 1.13015 D31 -1.66898 0.00030 0.00000 0.02097 0.02092 -1.64806 D32 0.00000 0.00000 0.00000 -0.00012 0.00000 0.00000 D33 -2.10168 0.00035 0.00000 0.00436 0.00434 -2.09734 D34 2.16788 0.00021 0.00000 0.00124 0.00139 2.16927 D35 -2.16788 -0.00021 0.00000 -0.00149 -0.00139 -2.16927 D36 2.01363 0.00015 0.00000 0.00299 0.00295 2.01658 D37 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D38 2.10168 -0.00035 0.00000 -0.00461 -0.00434 2.09734 D39 0.00000 0.00000 0.00000 -0.00013 0.00000 0.00000 D40 -2.01363 -0.00015 0.00000 -0.00325 -0.00295 -2.01658 D41 -1.13324 0.00035 0.00000 0.00319 0.00309 -1.13015 D42 1.66898 -0.00030 0.00000 -0.02086 -0.02092 1.64806 Item Value Threshold Converged? Maximum Force 0.002515 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.037117 0.001800 NO RMS Displacement 0.008530 0.001200 NO Predicted change in Energy=-1.451280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647419 2.711742 -0.057268 2 6 0 -1.394763 1.551771 0.018592 3 6 0 -0.860169 0.384575 0.530132 4 6 0 0.679370 -0.106557 -0.858034 5 6 0 0.610310 0.912128 -1.789336 6 6 0 0.892120 2.220610 -1.445434 7 1 0 -1.067121 3.584272 -0.521939 8 1 0 -2.257602 1.469393 -0.620288 9 1 0 0.019560 0.742949 -2.673551 10 1 0 1.654514 2.410812 -0.712918 11 1 0 0.763904 3.000152 -2.172932 12 1 0 0.071916 2.915681 0.714073 13 1 0 -1.442141 -0.517871 0.513483 14 1 0 -0.153627 0.448586 1.336793 15 1 0 1.428971 -0.056283 -0.090199 16 1 0 0.388885 -1.101991 -1.137509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381959 0.000000 3 C 2.409565 1.381959 0.000000 4 C 3.216271 2.796525 2.130351 0.000000 5 C 2.796525 2.774539 2.796525 1.381959 0.000000 6 C 2.130351 2.796525 3.216271 2.409565 1.381959 7 H 1.073954 2.128516 3.374573 4.097000 3.400063 8 H 2.110240 1.076775 2.110240 3.341547 3.146766 9 H 3.341547 3.146766 3.341547 2.110240 1.076775 10 H 2.412329 3.251331 3.460411 2.703537 2.120163 11 H 2.559501 3.400063 4.097000 3.374573 2.128516 12 H 1.074245 2.120163 2.703537 3.460411 3.251331 13 H 3.374573 2.128516 1.073954 2.559501 3.400063 14 H 2.703537 2.120163 1.074245 2.412329 3.251331 15 H 3.460411 3.251331 2.412329 1.074245 2.120163 16 H 4.097000 3.400063 2.559501 1.073954 2.128516 6 7 8 9 10 6 C 0.000000 7 H 2.559501 0.000000 8 H 3.341547 2.428916 0.000000 9 H 2.110240 3.726047 3.151043 0.000000 10 H 1.074245 2.969980 4.024860 3.049413 0.000000 11 H 1.073954 2.533698 3.726047 2.428916 1.808907 12 H 2.412329 1.808907 3.049413 4.024860 2.189935 13 H 4.097000 4.247389 2.428916 3.726047 4.435146 14 H 3.460411 3.757909 3.049413 4.024860 3.364673 15 H 2.703537 4.435146 4.024860 3.049413 2.554449 16 H 3.374573 4.945699 3.726047 2.428916 3.757909 11 12 13 14 15 11 H 0.000000 12 H 2.969980 0.000000 13 H 4.945699 3.757909 0.000000 14 H 4.435146 2.554449 1.808907 0.000000 15 H 3.757909 3.364673 2.969980 2.189935 0.000000 16 H 4.247389 4.435146 2.533698 2.969980 1.808907 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.204783 1.065176 0.179198 2 6 0 0.000000 1.387269 -0.416255 3 6 0 -1.204783 1.065176 0.179198 4 6 0 -1.204783 -1.065176 0.179198 5 6 0 0.000000 -1.387269 -0.416255 6 6 0 1.204783 -1.065176 0.179198 7 1 0 2.123695 1.266849 -0.338785 8 1 0 0.000000 1.575522 -1.476446 9 1 0 0.000000 -1.575522 -1.476446 10 1 0 1.277224 -1.094968 1.250583 11 1 0 2.123695 -1.266849 -0.338785 12 1 0 1.277224 1.094968 1.250583 13 1 0 -2.123695 1.266849 -0.338785 14 1 0 -1.277224 1.094968 1.250583 15 1 0 -1.277224 -1.094968 1.250583 16 1 0 -2.123695 -1.266849 -0.338785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5412949 3.7768083 2.3907926 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0812264004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602745852 A.U. after 9 cycles Convg = 0.5969D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000975999 0.000091363 -0.000438079 2 6 -0.000149090 0.000496423 0.001912732 3 6 -0.000995222 -0.000118907 -0.000385004 4 6 -0.000357930 -0.000322211 -0.000959635 5 6 0.001973463 -0.000180698 -0.000001124 6 6 -0.000338707 -0.000111941 -0.001012709 7 1 -0.000225207 0.000158644 0.000431379 8 1 0.000936245 -0.000191867 -0.000421041 9 1 -0.000502134 0.000266994 0.000875911 10 1 -0.000095194 0.000012742 0.000053931 11 1 0.000469157 -0.000062867 -0.000194713 12 1 0.000059274 -0.000036536 -0.000085350 13 1 -0.000230182 0.000104224 0.000445115 14 1 0.000060907 -0.000018676 -0.000089858 15 1 -0.000093562 0.000030602 0.000049423 16 1 0.000464182 -0.000117287 -0.000180977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973463 RMS 0.000572703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001051155 RMS 0.000310443 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 Eigenvalues --- 0.00584 0.01392 0.01396 0.01764 0.01975 Eigenvalues --- 0.04007 0.04100 0.05270 0.05346 0.06255 Eigenvalues --- 0.06308 0.06416 0.06608 0.06740 0.06895 Eigenvalues --- 0.07868 0.08097 0.08197 0.08282 0.08667 Eigenvalues --- 0.09831 0.10140 0.14983 0.15004 0.15939 Eigenvalues --- 0.17622 0.19228 0.28917 0.34420 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35002 0.38349 0.38561 0.40580 Eigenvalues --- 0.42205 0.475911000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21811 0.21811 0.21507 0.21507 0.21507 D19 D37 D16 D38 D12 1 0.21507 0.21204 0.21204 0.21080 0.21080 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.00303 0.00000 0.00584 2 R2 0.00410 0.00000 0.00010 0.01392 3 R3 0.00301 0.00000 0.00000 0.01396 4 R4 -0.05319 -0.00303 0.00059 0.01764 5 R5 0.00000 0.00000 0.00000 0.01975 6 R6 0.58278 0.00000 0.00000 0.04007 7 R7 -0.00410 0.00000 0.00000 0.04100 8 R8 -0.00301 0.00000 0.00000 0.05270 9 R9 -0.05319 0.00303 0.00000 0.05346 10 R10 -0.00301 0.00000 0.00000 0.06255 11 R11 -0.00410 0.00000 -0.00010 0.06308 12 R12 0.05319 -0.00303 0.00000 0.06416 13 R13 0.00000 0.00000 0.00000 0.06608 14 R14 0.00301 0.00000 0.00000 0.06740 15 R15 0.00410 0.00000 -0.00006 0.06895 16 R16 -0.58278 0.00000 0.00000 0.07868 17 A1 -0.04430 -0.01091 0.00012 0.08097 18 A2 -0.01485 0.00936 0.00000 0.08197 19 A3 -0.02100 -0.00119 0.00000 0.08282 20 A4 0.00000 0.00000 0.00000 0.08667 21 A5 -0.00694 0.00436 0.00000 0.09831 22 A6 0.00694 -0.00436 0.00001 0.10140 23 A7 -0.10986 -0.00888 0.00000 0.14983 24 A8 0.04430 0.01091 0.00000 0.15004 25 A9 0.01485 -0.00936 0.00000 0.15939 26 A10 -0.04292 -0.01011 0.00013 0.17622 27 A11 -0.00063 0.01354 0.00000 0.19228 28 A12 0.02100 0.00119 0.00178 0.28917 29 A13 -0.10986 0.00888 0.00004 0.34420 30 A14 -0.00063 -0.01354 0.00000 0.34436 31 A15 -0.04292 0.01011 0.00000 0.34436 32 A16 0.01485 0.00936 0.00000 0.34436 33 A17 0.04430 -0.01091 0.00000 0.34441 34 A18 0.02100 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00694 0.00436 0.00000 0.34598 37 A21 -0.00694 -0.00436 -0.00011 0.35002 38 A22 -0.01485 -0.00936 -0.00168 0.38349 39 A23 -0.04430 0.01091 0.00000 0.38561 40 A24 -0.02100 0.00119 0.00000 0.40580 41 A25 0.10986 0.00888 0.00000 0.42205 42 A26 0.04292 0.01011 -0.00144 0.47591 43 A27 0.00063 -0.01354 0.000001000.00000 44 A28 0.10986 -0.00888 0.000001000.00000 45 A29 0.00063 0.01354 0.000001000.00000 46 A30 0.04292 -0.01011 0.000001000.00000 47 D1 0.16524 -0.08371 0.000001000.00000 48 D2 0.16385 -0.08284 0.000001000.00000 49 D3 -0.00561 -0.08966 0.000001000.00000 50 D4 -0.00700 -0.08879 0.000001000.00000 51 D5 0.05583 -0.09733 0.000001000.00000 52 D6 0.16524 -0.08371 0.000001000.00000 53 D7 -0.00561 -0.08966 0.000001000.00000 54 D8 0.05445 -0.09646 0.000001000.00000 55 D9 0.16385 -0.08284 0.000001000.00000 56 D10 -0.00700 -0.08879 0.000001000.00000 57 D11 0.00000 0.20350 0.000001000.00000 58 D12 -0.00353 0.21080 0.000001000.00000 59 D13 0.01262 0.20777 0.000001000.00000 60 D14 -0.01262 0.20777 0.000001000.00000 61 D15 -0.01615 0.21507 0.000001000.00000 62 D16 0.00000 0.21204 0.000001000.00000 63 D17 0.00353 0.21080 0.000001000.00000 64 D18 0.00000 0.21811 0.000001000.00000 65 D19 0.01615 0.21507 0.000001000.00000 66 D20 -0.05583 -0.09733 0.000001000.00000 67 D21 -0.05445 -0.09646 0.000001000.00000 68 D22 0.00561 -0.08966 0.000001000.00000 69 D23 0.00700 -0.08879 0.000001000.00000 70 D24 -0.16524 -0.08371 0.000001000.00000 71 D25 -0.16385 -0.08284 0.000001000.00000 72 D26 0.00561 -0.08966 0.000001000.00000 73 D27 -0.16524 -0.08371 0.000001000.00000 74 D28 0.00700 -0.08879 0.000001000.00000 75 D29 -0.16385 -0.08284 0.000001000.00000 76 D30 0.05583 -0.09733 0.000001000.00000 77 D31 0.05445 -0.09646 0.000001000.00000 78 D32 0.00000 0.20350 0.000001000.00000 79 D33 -0.00353 0.21080 0.000001000.00000 80 D34 0.01262 0.20777 0.000001000.00000 81 D35 -0.01262 0.20777 0.000001000.00000 82 D36 -0.01615 0.21507 0.000001000.00000 83 D37 0.00000 0.21204 0.000001000.00000 84 D38 0.00353 0.21080 0.000001000.00000 85 D39 0.00000 0.21811 0.000001000.00000 86 D40 0.01615 0.21507 0.000001000.00000 87 D41 -0.05583 -0.09733 0.000001000.00000 88 D42 -0.05445 -0.09646 0.000001000.00000 RFO step: Lambda0=5.843401409D-03 Lambda=-4.39533448D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00313695 RMS(Int)= 0.00001025 Iteration 2 RMS(Cart)= 0.00001169 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 ClnCor: largest displacement from symmetrization is 5.43D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61152 -0.00019 0.00000 -0.00015 -0.00045 2.61107 R2 2.02948 0.00003 0.00000 -0.00005 -0.00005 2.02943 R3 2.03003 -0.00003 0.00000 -0.00011 0.00222 2.03225 R4 2.61152 -0.00019 0.00000 -0.00019 -0.00045 2.61107 R5 2.03481 -0.00049 0.00000 -0.00053 -0.00054 2.03427 R6 4.02578 0.00105 0.00000 0.00797 0.00828 4.03406 R7 2.02948 0.00003 0.00000 -0.00005 -0.00005 2.02943 R8 2.03003 -0.00003 0.00000 -0.00011 0.00222 2.03225 R9 2.61152 -0.00019 0.00000 -0.00015 -0.00045 2.61107 R10 2.03003 -0.00003 0.00000 -0.00011 0.00222 2.03225 R11 2.02948 0.00003 0.00000 -0.00005 -0.00005 2.02943 R12 2.61152 -0.00019 0.00000 -0.00019 -0.00045 2.61107 R13 2.03481 -0.00049 0.00000 -0.00053 -0.00054 2.03427 R14 2.03003 -0.00003 0.00000 -0.00011 0.00222 2.03225 R15 2.02948 0.00003 0.00000 -0.00005 -0.00005 2.02943 R16 4.02578 0.00105 0.00000 0.00797 0.00828 4.03406 A1 2.08789 -0.00005 0.00000 0.00124 0.00117 2.08906 A2 2.07379 0.00000 0.00000 -0.00001 -0.00141 2.07238 A3 2.00217 -0.00005 0.00000 0.00053 0.00259 2.00476 A4 2.11770 0.00100 0.00000 0.00243 0.00330 2.12101 A5 2.05442 -0.00054 0.00000 -0.00176 -0.00225 2.05216 A6 2.05442 -0.00054 0.00000 -0.00181 -0.00225 2.05216 A7 1.80603 -0.00010 0.00000 -0.00238 -0.00235 1.80368 A8 2.08789 -0.00005 0.00000 0.00138 0.00117 2.08906 A9 2.07379 0.00000 0.00000 -0.00013 -0.00141 2.07238 A10 1.75970 0.00040 0.00000 0.00007 -0.00022 1.75948 A11 1.59853 -0.00011 0.00000 -0.00123 -0.00200 1.59653 A12 2.00217 -0.00005 0.00000 0.00054 0.00259 2.00476 A13 1.80603 -0.00010 0.00000 -0.00226 -0.00235 1.80368 A14 1.59853 -0.00011 0.00000 -0.00141 -0.00200 1.59653 A15 1.75970 0.00040 0.00000 0.00021 -0.00022 1.75948 A16 2.07379 0.00000 0.00000 -0.00001 -0.00141 2.07238 A17 2.08789 -0.00005 0.00000 0.00124 0.00117 2.08906 A18 2.00217 -0.00005 0.00000 0.00053 0.00259 2.00476 A19 2.11770 0.00100 0.00000 0.00243 0.00330 2.12101 A20 2.05442 -0.00054 0.00000 -0.00176 -0.00225 2.05216 A21 2.05442 -0.00054 0.00000 -0.00181 -0.00225 2.05216 A22 2.07379 0.00000 0.00000 -0.00013 -0.00141 2.07238 A23 2.08789 -0.00005 0.00000 0.00138 0.00117 2.08906 A24 2.00217 -0.00005 0.00000 0.00054 0.00259 2.00476 A25 1.80603 -0.00010 0.00000 -0.00226 -0.00235 1.80368 A26 1.75970 0.00040 0.00000 0.00021 -0.00022 1.75948 A27 1.59853 -0.00011 0.00000 -0.00141 -0.00200 1.59653 A28 1.80603 -0.00010 0.00000 -0.00238 -0.00235 1.80368 A29 1.59853 -0.00011 0.00000 -0.00123 -0.00200 1.59653 A30 1.75970 0.00040 0.00000 0.00007 -0.00022 1.75948 D1 3.06755 0.00006 0.00000 0.00209 0.00171 3.06926 D2 0.28934 0.00046 0.00000 0.00601 0.00591 0.29525 D3 -0.60582 -0.00015 0.00000 0.00586 0.00732 -0.59849 D4 2.89916 0.00025 0.00000 0.00978 0.01152 2.91068 D5 -1.13015 0.00034 0.00000 -0.00413 -0.00308 -1.13322 D6 -3.06755 -0.00006 0.00000 -0.00321 -0.00171 -3.06926 D7 0.60582 0.00015 0.00000 -0.00706 -0.00732 0.59849 D8 1.64806 -0.00005 0.00000 -0.00803 -0.00728 1.64078 D9 -0.28934 -0.00046 0.00000 -0.00711 -0.00591 -0.29525 D10 -2.89916 -0.00025 0.00000 -0.01096 -0.01152 -2.91068 D11 0.00000 0.00000 0.00000 0.00136 0.00000 0.00000 D12 2.09734 -0.00005 0.00000 0.00055 -0.00245 2.09489 D13 -2.16927 -0.00008 0.00000 0.00080 -0.00027 -2.16954 D14 2.16927 0.00008 0.00000 0.00197 0.00027 2.16954 D15 -2.01658 0.00002 0.00000 0.00116 -0.00218 -2.01876 D16 0.00000 0.00000 0.00000 0.00141 0.00000 0.00000 D17 -2.09734 0.00005 0.00000 0.00226 0.00245 -2.09489 D18 0.00000 0.00000 0.00000 0.00145 0.00000 0.00000 D19 2.01658 -0.00002 0.00000 0.00170 0.00218 2.01876 D20 1.13015 -0.00034 0.00000 0.00283 0.00308 1.13322 D21 -1.64806 0.00005 0.00000 0.00675 0.00728 -1.64078 D22 -0.60582 -0.00015 0.00000 0.00586 0.00732 -0.59849 D23 2.89916 0.00025 0.00000 0.00978 0.01152 2.91068 D24 3.06755 0.00006 0.00000 0.00209 0.00171 3.06926 D25 0.28934 0.00046 0.00000 0.00601 0.00591 0.29525 D26 0.60582 0.00015 0.00000 -0.00706 -0.00732 0.59849 D27 -3.06755 -0.00006 0.00000 -0.00321 -0.00171 -3.06926 D28 -2.89916 -0.00025 0.00000 -0.01096 -0.01152 -2.91068 D29 -0.28934 -0.00046 0.00000 -0.00711 -0.00591 -0.29525 D30 1.13015 -0.00034 0.00000 0.00283 0.00308 1.13322 D31 -1.64806 0.00005 0.00000 0.00675 0.00728 -1.64078 D32 0.00000 0.00000 0.00000 0.00136 0.00000 0.00000 D33 -2.09734 0.00005 0.00000 0.00226 0.00245 -2.09489 D34 2.16927 0.00008 0.00000 0.00197 0.00027 2.16954 D35 -2.16927 -0.00008 0.00000 0.00080 -0.00027 -2.16954 D36 2.01658 -0.00002 0.00000 0.00170 0.00218 2.01876 D37 0.00000 0.00000 0.00000 0.00141 0.00000 0.00000 D38 2.09734 -0.00005 0.00000 0.00055 -0.00245 2.09489 D39 0.00000 0.00000 0.00000 0.00145 0.00000 0.00000 D40 -2.01658 0.00002 0.00000 0.00116 -0.00218 -2.01876 D41 -1.13015 0.00034 0.00000 -0.00413 -0.00308 -1.13322 D42 1.64806 -0.00005 0.00000 -0.00803 -0.00728 1.64078 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.014129 0.001800 NO RMS Displacement 0.003047 0.001200 NO Predicted change in Energy=-1.556859D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649322 2.713056 -0.056480 2 6 0 -1.393969 1.551545 0.017982 3 6 0 -0.862233 0.384134 0.531364 4 6 0 0.680474 -0.108009 -0.859659 5 6 0 0.609625 0.912373 -1.788612 6 6 0 0.893385 2.220913 -1.447502 7 1 0 -1.069173 3.585260 -0.521566 8 1 0 -2.251598 1.467115 -0.627137 9 1 0 0.012083 0.744972 -2.668245 10 1 0 1.655024 2.410073 -0.712208 11 1 0 0.764677 3.000239 -2.175105 12 1 0 0.072316 2.914977 0.714882 13 1 0 -1.444313 -0.518201 0.514189 14 1 0 -0.153078 0.449508 1.337191 15 1 0 1.429630 -0.055395 -0.089899 16 1 0 0.389537 -1.103222 -1.139350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381721 0.000000 3 C 2.411384 1.381721 0.000000 4 C 3.220538 2.797801 2.134735 0.000000 5 C 2.797801 2.772492 2.797801 1.381721 0.000000 6 C 2.134735 2.797801 3.220538 2.411384 1.381721 7 H 1.073928 2.128991 3.376196 4.100709 3.401191 8 H 2.108390 1.076492 2.108390 3.336484 3.137413 9 H 3.336484 3.137413 3.336484 2.108390 1.076492 10 H 2.414909 3.250632 3.462294 2.704113 2.120049 11 H 2.563287 3.401191 4.100709 3.376196 2.128991 12 H 1.075422 2.120049 2.704113 3.462294 3.250632 13 H 3.376196 2.128991 1.073928 2.563287 3.401191 14 H 2.704113 2.120049 1.075422 2.414909 3.250632 15 H 3.462294 3.250632 2.414909 1.075422 2.120049 16 H 4.100709 3.401191 2.563287 1.073928 2.128991 6 7 8 9 10 6 C 0.000000 7 H 2.563287 0.000000 8 H 3.336484 2.428129 0.000000 9 H 2.108390 3.720831 3.132389 0.000000 10 H 1.075422 2.972988 4.019714 3.049245 0.000000 11 H 1.073928 2.537607 3.720831 2.428129 1.811376 12 H 2.414909 1.811376 3.049245 4.019714 2.190086 13 H 4.100709 4.248754 2.428129 3.720831 4.436747 14 H 3.462294 3.758610 3.049245 4.019714 3.363493 15 H 2.704113 4.436747 4.019714 3.049245 2.552764 16 H 3.376196 4.948875 3.720831 2.428129 3.758610 11 12 13 14 15 11 H 0.000000 12 H 2.972988 0.000000 13 H 4.948875 3.758610 0.000000 14 H 4.436747 2.552764 1.811376 0.000000 15 H 3.758610 3.363493 2.972988 2.190086 0.000000 16 H 4.248754 4.436747 2.537607 2.972988 1.811376 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205692 1.067367 0.178967 2 6 0 0.000000 1.386246 -0.415824 3 6 0 -1.205692 1.067367 0.178967 4 6 0 -1.205692 -1.067367 0.178967 5 6 0 0.000000 -1.386246 -0.415824 6 6 0 1.205692 -1.067367 0.178967 7 1 0 2.124377 1.268803 -0.339455 8 1 0 0.000000 1.566194 -1.477169 9 1 0 0.000000 -1.566194 -1.477169 10 1 0 1.276382 -1.095043 1.251706 11 1 0 2.124377 -1.268803 -0.339455 12 1 0 1.276382 1.095043 1.251706 13 1 0 -2.124377 1.268803 -0.339455 14 1 0 -1.276382 1.095043 1.251706 15 1 0 -1.276382 -1.095043 1.251706 16 1 0 -2.124377 -1.268803 -0.339455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5366843 3.7733478 2.3882389 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0026918279 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602770847 A.U. after 8 cycles Convg = 0.8589D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000149882 -0.000368987 0.000302781 2 6 -0.000451667 0.000382237 0.001350759 3 6 0.000223510 0.000436390 0.000099495 4 6 0.000229168 0.000434585 0.000094394 5 6 0.001419612 -0.000214725 -0.000336529 6 6 0.000155540 -0.000370792 0.000297680 7 1 -0.000121920 0.000102760 0.000459380 8 1 0.000386920 -0.000090606 -0.000218827 9 1 -0.000253501 0.000113696 0.000358626 10 1 -0.000548250 0.000100990 -0.000797478 11 1 0.000472311 -0.000086807 -0.000076424 12 1 -0.000693018 0.000147173 -0.000666945 13 1 -0.000117769 0.000148164 0.000447919 14 1 -0.000736024 -0.000323246 -0.000548206 15 1 -0.000591256 -0.000369428 -0.000678740 16 1 0.000476462 -0.000041403 -0.000087884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419612 RMS 0.000467594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000941015 RMS 0.000298987 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 Eigenvalues --- 0.00584 0.01401 0.01623 0.01834 0.01978 Eigenvalues --- 0.04011 0.04085 0.05265 0.05358 0.06266 Eigenvalues --- 0.06299 0.06413 0.06597 0.06737 0.06757 Eigenvalues --- 0.07868 0.08109 0.08187 0.08276 0.08669 Eigenvalues --- 0.09809 0.10126 0.14969 0.14991 0.15900 Eigenvalues --- 0.17943 0.19232 0.26508 0.34413 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35367 0.37463 0.38562 0.40590 Eigenvalues --- 0.42215 0.467271000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21817 0.21817 0.21513 0.21513 0.21513 D15 D37 D16 D38 D12 1 0.21513 0.21208 0.21208 0.21080 0.21080 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.00303 0.00000 0.00584 2 R2 0.00410 0.00000 0.00000 0.01401 3 R3 0.00301 0.00000 -0.00025 0.01623 4 R4 -0.05320 -0.00303 0.00027 0.01834 5 R5 0.00000 0.00000 0.00000 0.01978 6 R6 0.58281 0.00000 0.00000 0.04011 7 R7 -0.00410 0.00000 0.00000 0.04085 8 R8 -0.00301 0.00000 0.00000 0.05265 9 R9 -0.05320 0.00303 0.00000 0.05358 10 R10 -0.00301 0.00000 0.00000 0.06266 11 R11 -0.00410 0.00000 -0.00007 0.06299 12 R12 0.05320 -0.00303 0.00000 0.06413 13 R13 0.00000 0.00000 0.00000 0.06597 14 R14 0.00301 0.00000 0.00000 0.06737 15 R15 0.00410 0.00000 0.00017 0.06757 16 R16 -0.58281 0.00000 0.00000 0.07868 17 A1 -0.04407 -0.01095 0.00033 0.08109 18 A2 -0.01448 0.00942 0.00000 0.08187 19 A3 -0.02084 -0.00120 0.00000 0.08276 20 A4 0.00000 0.00000 0.00000 0.08669 21 A5 -0.00691 0.00439 0.00000 0.09809 22 A6 0.00691 -0.00439 0.00005 0.10126 23 A7 -0.10987 -0.00889 0.00000 0.14969 24 A8 0.04407 0.01095 0.00000 0.14991 25 A9 0.01448 -0.00942 0.00000 0.15900 26 A10 -0.04290 -0.01014 0.00076 0.17943 27 A11 -0.00070 0.01356 0.00000 0.19232 28 A12 0.02084 0.00120 0.00116 0.26508 29 A13 -0.10987 0.00889 0.00055 0.34413 30 A14 -0.00070 -0.01356 0.00000 0.34436 31 A15 -0.04290 0.01014 0.00000 0.34436 32 A16 0.01448 0.00942 0.00000 0.34436 33 A17 0.04407 -0.01095 0.00000 0.34441 34 A18 0.02084 -0.00120 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00691 0.00439 0.00000 0.34598 37 A21 -0.00691 -0.00439 -0.00173 0.35367 38 A22 -0.01448 -0.00942 -0.00077 0.37463 39 A23 -0.04407 0.01095 0.00000 0.38562 40 A24 -0.02084 0.00120 0.00000 0.40590 41 A25 0.10987 0.00889 0.00000 0.42215 42 A26 0.04290 0.01014 -0.00134 0.46727 43 A27 0.00070 -0.01356 0.000001000.00000 44 A28 0.10987 -0.00889 0.000001000.00000 45 A29 0.00070 0.01356 0.000001000.00000 46 A30 0.04290 -0.01014 0.000001000.00000 47 D1 0.16532 -0.08367 0.000001000.00000 48 D2 0.16393 -0.08278 0.000001000.00000 49 D3 -0.00562 -0.08963 0.000001000.00000 50 D4 -0.00701 -0.08874 0.000001000.00000 51 D5 0.05570 -0.09734 0.000001000.00000 52 D6 0.16532 -0.08367 0.000001000.00000 53 D7 -0.00562 -0.08963 0.000001000.00000 54 D8 0.05431 -0.09646 0.000001000.00000 55 D9 0.16393 -0.08278 0.000001000.00000 56 D10 -0.00701 -0.08874 0.000001000.00000 57 D11 0.00000 0.20342 0.000001000.00000 58 D12 -0.00345 0.21080 0.000001000.00000 59 D13 0.01260 0.20775 0.000001000.00000 60 D14 -0.01260 0.20775 0.000001000.00000 61 D15 -0.01605 0.21513 0.000001000.00000 62 D16 0.00000 0.21208 0.000001000.00000 63 D17 0.00345 0.21080 0.000001000.00000 64 D18 0.00000 0.21817 0.000001000.00000 65 D19 0.01605 0.21513 0.000001000.00000 66 D20 -0.05570 -0.09734 0.000001000.00000 67 D21 -0.05431 -0.09646 0.000001000.00000 68 D22 0.00562 -0.08963 0.000001000.00000 69 D23 0.00701 -0.08874 0.000001000.00000 70 D24 -0.16532 -0.08367 0.000001000.00000 71 D25 -0.16393 -0.08278 0.000001000.00000 72 D26 0.00562 -0.08963 0.000001000.00000 73 D27 -0.16532 -0.08367 0.000001000.00000 74 D28 0.00701 -0.08874 0.000001000.00000 75 D29 -0.16393 -0.08278 0.000001000.00000 76 D30 0.05570 -0.09734 0.000001000.00000 77 D31 0.05431 -0.09646 0.000001000.00000 78 D32 0.00000 0.20342 0.000001000.00000 79 D33 -0.00345 0.21080 0.000001000.00000 80 D34 0.01260 0.20775 0.000001000.00000 81 D35 -0.01260 0.20775 0.000001000.00000 82 D36 -0.01605 0.21513 0.000001000.00000 83 D37 0.00000 0.21208 0.000001000.00000 84 D38 0.00345 0.21080 0.000001000.00000 85 D39 0.00000 0.21817 0.000001000.00000 86 D40 0.01605 0.21513 0.000001000.00000 87 D41 -0.05570 -0.09734 0.000001000.00000 88 D42 -0.05431 -0.09646 0.000001000.00000 RFO step: Lambda0=5.844087033D-03 Lambda=-3.25790534D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207061 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 2.24D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61107 -0.00025 0.00000 -0.00023 -0.00035 2.61072 R2 2.02943 -0.00007 0.00000 -0.00026 -0.00026 2.02917 R3 2.03225 -0.00092 0.00000 -0.00249 -0.00152 2.03073 R4 2.61107 -0.00025 0.00000 -0.00025 -0.00035 2.61072 R5 2.03427 -0.00017 0.00000 0.00013 0.00013 2.03441 R6 4.03406 0.00094 0.00000 0.00923 0.00936 4.04342 R7 2.02943 -0.00007 0.00000 -0.00026 -0.00026 2.02917 R8 2.03225 -0.00092 0.00000 -0.00249 -0.00152 2.03073 R9 2.61107 -0.00025 0.00000 -0.00023 -0.00035 2.61072 R10 2.03225 -0.00092 0.00000 -0.00249 -0.00152 2.03073 R11 2.02943 -0.00007 0.00000 -0.00026 -0.00026 2.02917 R12 2.61107 -0.00025 0.00000 -0.00025 -0.00035 2.61072 R13 2.03427 -0.00017 0.00000 0.00013 0.00013 2.03441 R14 2.03225 -0.00092 0.00000 -0.00249 -0.00152 2.03073 R15 2.02943 -0.00007 0.00000 -0.00026 -0.00026 2.02917 R16 4.03406 0.00094 0.00000 0.00923 0.00936 4.04342 A1 2.08906 -0.00011 0.00000 0.00033 0.00030 2.08936 A2 2.07238 0.00012 0.00000 0.00130 0.00072 2.07310 A3 2.00476 -0.00016 0.00000 -0.00095 -0.00011 2.00466 A4 2.12101 0.00033 0.00000 0.00084 0.00120 2.12221 A5 2.05216 -0.00020 0.00000 -0.00076 -0.00096 2.05120 A6 2.05216 -0.00020 0.00000 -0.00078 -0.00096 2.05120 A7 1.80368 0.00005 0.00000 -0.00098 -0.00097 1.80271 A8 2.08906 -0.00011 0.00000 0.00039 0.00030 2.08936 A9 2.07238 0.00012 0.00000 0.00124 0.00072 2.07310 A10 1.75948 0.00032 0.00000 0.00074 0.00062 1.76010 A11 1.59653 -0.00007 0.00000 -0.00117 -0.00148 1.59505 A12 2.00476 -0.00016 0.00000 -0.00095 -0.00011 2.00466 A13 1.80368 0.00005 0.00000 -0.00093 -0.00097 1.80271 A14 1.59653 -0.00007 0.00000 -0.00124 -0.00148 1.59505 A15 1.75948 0.00032 0.00000 0.00079 0.00062 1.76010 A16 2.07238 0.00012 0.00000 0.00130 0.00072 2.07310 A17 2.08906 -0.00011 0.00000 0.00033 0.00030 2.08936 A18 2.00476 -0.00016 0.00000 -0.00095 -0.00011 2.00466 A19 2.12101 0.00033 0.00000 0.00084 0.00120 2.12221 A20 2.05216 -0.00020 0.00000 -0.00076 -0.00096 2.05120 A21 2.05216 -0.00020 0.00000 -0.00078 -0.00096 2.05120 A22 2.07238 0.00012 0.00000 0.00124 0.00072 2.07310 A23 2.08906 -0.00011 0.00000 0.00039 0.00030 2.08936 A24 2.00476 -0.00016 0.00000 -0.00095 -0.00011 2.00466 A25 1.80368 0.00005 0.00000 -0.00093 -0.00097 1.80271 A26 1.75948 0.00032 0.00000 0.00079 0.00062 1.76010 A27 1.59653 -0.00007 0.00000 -0.00124 -0.00148 1.59505 A28 1.80368 0.00005 0.00000 -0.00098 -0.00097 1.80271 A29 1.59653 -0.00007 0.00000 -0.00117 -0.00148 1.59505 A30 1.75948 0.00032 0.00000 0.00074 0.00062 1.76010 D1 3.06926 0.00009 0.00000 0.00176 0.00160 3.07086 D2 0.29525 0.00037 0.00000 0.00407 0.00403 0.29928 D3 -0.59849 -0.00028 0.00000 0.00287 0.00347 -0.59502 D4 2.91068 0.00000 0.00000 0.00519 0.00590 2.91658 D5 -1.13322 0.00029 0.00000 -0.00180 -0.00137 -1.13460 D6 -3.06926 -0.00009 0.00000 -0.00221 -0.00160 -3.07086 D7 0.59849 0.00028 0.00000 -0.00337 -0.00347 0.59502 D8 1.64078 0.00001 0.00000 -0.00411 -0.00380 1.63699 D9 -0.29525 -0.00037 0.00000 -0.00452 -0.00403 -0.29928 D10 -2.91068 0.00000 0.00000 -0.00567 -0.00590 -2.91658 D11 0.00000 0.00000 0.00000 0.00056 0.00000 0.00000 D12 2.09489 0.00011 0.00000 0.00139 0.00016 2.09504 D13 -2.16954 -0.00003 0.00000 0.00023 -0.00021 -2.16975 D14 2.16954 0.00003 0.00000 0.00091 0.00021 2.16975 D15 -2.01876 0.00014 0.00000 0.00174 0.00037 -2.01839 D16 0.00000 0.00000 0.00000 0.00058 0.00000 0.00000 D17 -2.09489 -0.00011 0.00000 -0.00023 -0.00016 -2.09504 D18 0.00000 0.00000 0.00000 0.00060 0.00000 0.00000 D19 2.01876 -0.00014 0.00000 -0.00056 -0.00037 2.01839 D20 1.13322 -0.00029 0.00000 0.00127 0.00137 1.13460 D21 -1.64078 -0.00001 0.00000 0.00358 0.00380 -1.63699 D22 -0.59849 -0.00028 0.00000 0.00287 0.00347 -0.59502 D23 2.91068 0.00000 0.00000 0.00519 0.00590 2.91658 D24 3.06926 0.00009 0.00000 0.00176 0.00160 3.07086 D25 0.29525 0.00037 0.00000 0.00407 0.00403 0.29928 D26 0.59849 0.00028 0.00000 -0.00337 -0.00347 0.59502 D27 -3.06926 -0.00009 0.00000 -0.00221 -0.00160 -3.07086 D28 -2.91068 0.00000 0.00000 -0.00567 -0.00590 -2.91658 D29 -0.29525 -0.00037 0.00000 -0.00452 -0.00403 -0.29928 D30 1.13322 -0.00029 0.00000 0.00127 0.00137 1.13460 D31 -1.64078 -0.00001 0.00000 0.00358 0.00380 -1.63699 D32 0.00000 0.00000 0.00000 0.00056 0.00000 0.00000 D33 -2.09489 -0.00011 0.00000 -0.00023 -0.00016 -2.09504 D34 2.16954 0.00003 0.00000 0.00091 0.00021 2.16975 D35 -2.16954 -0.00003 0.00000 0.00023 -0.00021 -2.16975 D36 2.01876 -0.00014 0.00000 -0.00056 -0.00037 2.01839 D37 0.00000 0.00000 0.00000 0.00058 0.00000 0.00000 D38 2.09489 0.00011 0.00000 0.00139 0.00016 2.09504 D39 0.00000 0.00000 0.00000 0.00060 0.00000 0.00000 D40 -2.01876 0.00014 0.00000 0.00174 0.00037 -2.01839 D41 -1.13322 0.00029 0.00000 -0.00180 -0.00137 -1.13460 D42 1.64078 0.00001 0.00000 -0.00411 -0.00380 1.63699 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.004761 0.001800 NO RMS Displacement 0.001924 0.001200 NO Predicted change in Energy=-1.516058D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651037 2.713870 -0.054871 2 6 0 -1.394593 1.551837 0.018913 3 6 0 -0.863991 0.384479 0.533090 4 6 0 0.682294 -0.108805 -0.861158 5 6 0 0.610627 0.912147 -1.789146 6 6 0 0.895248 2.220586 -1.449120 7 1 0 -1.071276 3.586013 -0.519405 8 1 0 -2.249751 1.466360 -0.629458 9 1 0 0.009563 0.745610 -2.666629 10 1 0 1.655208 2.410358 -0.713427 11 1 0 0.767056 2.999562 -2.176985 12 1 0 0.071255 2.915659 0.714786 13 1 0 -1.446418 -0.517477 0.516357 14 1 0 -0.154243 0.449054 1.337382 15 1 0 1.429710 -0.056247 -0.090831 16 1 0 0.391913 -1.103927 -1.141223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381535 0.000000 3 C 2.411869 1.381535 0.000000 4 C 3.224185 2.801020 2.139686 0.000000 5 C 2.801020 2.774740 2.801020 1.381535 0.000000 6 C 2.139686 2.801020 3.224185 2.411869 1.381535 7 H 1.073790 2.128895 3.376468 4.104081 3.404497 8 H 2.107680 1.076563 2.107680 3.336423 3.135888 9 H 3.336423 3.135888 3.336423 2.107680 1.076563 10 H 2.417557 3.251870 3.464730 2.704546 2.119660 11 H 2.568263 3.404497 4.104081 3.376468 2.128895 12 H 1.074615 2.119660 2.704546 3.464730 3.251870 13 H 3.376468 2.128895 1.073790 2.568263 3.404497 14 H 2.704546 2.119660 1.074615 2.417557 3.251870 15 H 3.464730 3.251870 2.417557 1.074615 2.119660 16 H 4.104081 3.404497 2.568263 1.073790 2.128895 6 7 8 9 10 6 C 0.000000 7 H 2.568263 0.000000 8 H 3.336423 2.427724 0.000000 9 H 2.107680 3.721112 3.126347 0.000000 10 H 1.074615 2.975487 4.018319 3.048693 0.000000 11 H 1.073790 2.543808 3.721112 2.427724 1.810519 12 H 2.417557 1.810519 3.048693 4.018319 2.191810 13 H 4.104081 4.248784 2.427724 3.721112 4.438994 14 H 3.464730 3.758872 3.048693 4.018319 3.365508 15 H 2.704546 4.438994 4.018319 3.048693 2.553941 16 H 3.376468 4.952082 3.721112 2.427724 3.758872 11 12 13 14 15 11 H 0.000000 12 H 2.975487 0.000000 13 H 4.952082 3.758872 0.000000 14 H 4.438994 2.553941 1.810519 0.000000 15 H 3.758872 3.365508 2.975487 2.191810 0.000000 16 H 4.248784 4.438994 2.543808 2.975487 1.810519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.205934 1.069843 0.178998 2 6 0 0.000000 1.387370 -0.415593 3 6 0 -1.205934 1.069843 0.178998 4 6 0 -1.205934 -1.069843 0.178998 5 6 0 0.000000 -1.387370 -0.415593 6 6 0 1.205934 -1.069843 0.178998 7 1 0 2.124392 1.271904 -0.339300 8 1 0 0.000000 1.563174 -1.477705 9 1 0 0.000000 -1.563174 -1.477705 10 1 0 1.276970 -1.095905 1.250946 11 1 0 2.124392 -1.271904 -0.339300 12 1 0 1.276970 1.095905 1.250946 13 1 0 -2.124392 1.271904 -0.339300 14 1 0 -1.276970 1.095905 1.250946 15 1 0 -1.276970 -1.095905 1.250946 16 1 0 -2.124392 -1.271904 -0.339300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356481 3.7637879 2.3839187 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9016599104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602789269 A.U. after 8 cycles Convg = 0.5572D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000111754 -0.000529695 -0.000136958 2 6 -0.000276323 0.000217203 0.000760436 3 6 0.000194455 0.000374928 -0.000365294 4 6 -0.000227759 0.000509619 0.000015406 5 6 0.000800851 -0.000126429 -0.000210827 6 6 -0.000310460 -0.000395004 0.000243742 7 1 -0.000108198 0.000126727 0.000285708 8 1 0.000216811 -0.000010818 0.000035669 9 1 0.000020340 0.000051859 0.000212823 10 1 -0.000099317 0.000159700 -0.000403878 11 1 0.000316122 -0.000008637 -0.000096891 12 1 -0.000322740 0.000230975 -0.000202423 13 1 -0.000115825 0.000043300 0.000306765 14 1 -0.000365815 -0.000240195 -0.000083495 15 1 -0.000142391 -0.000311470 -0.000284950 16 1 0.000308495 -0.000092064 -0.000075834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800851 RMS 0.000287924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000460709 RMS 0.000164500 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- 0.00584 0.01403 0.01691 0.01980 0.02408 Eigenvalues --- 0.04012 0.04076 0.05260 0.05360 0.06273 Eigenvalues --- 0.06278 0.06411 0.06589 0.06735 0.06793 Eigenvalues --- 0.07864 0.08066 0.08183 0.08276 0.08672 Eigenvalues --- 0.09801 0.10132 0.14960 0.14982 0.15883 Eigenvalues --- 0.17037 0.19231 0.22725 0.34410 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35490 0.36516 0.38571 0.40596 Eigenvalues --- 0.42219 0.456651000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21823 0.21823 0.21517 0.21517 0.21517 D19 D37 D16 D38 D12 1 0.21517 0.21211 0.21211 0.21086 0.21086 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.00302 0.00000 0.00584 2 R2 0.00410 0.00000 0.00000 0.01403 3 R3 0.00301 0.00000 0.00007 0.01691 4 R4 -0.05320 -0.00302 0.00000 0.01980 5 R5 0.00000 0.00000 0.00016 0.02408 6 R6 0.58281 0.00000 0.00000 0.04012 7 R7 -0.00410 0.00000 0.00000 0.04076 8 R8 -0.00301 0.00000 0.00000 0.05260 9 R9 -0.05320 0.00302 0.00000 0.05360 10 R10 -0.00301 0.00000 0.00000 0.06273 11 R11 -0.00410 0.00000 0.00010 0.06278 12 R12 0.05320 -0.00302 0.00000 0.06411 13 R13 0.00000 0.00000 0.00000 0.06589 14 R14 0.00301 0.00000 0.00000 0.06735 15 R15 0.00410 0.00000 0.00002 0.06793 16 R16 -0.58281 0.00000 0.00000 0.07864 17 A1 -0.04401 -0.01094 0.00028 0.08066 18 A2 -0.01431 0.00943 0.00000 0.08183 19 A3 -0.02074 -0.00119 0.00000 0.08276 20 A4 0.00000 0.00000 0.00000 0.08672 21 A5 -0.00688 0.00441 0.00000 0.09801 22 A6 0.00688 -0.00441 -0.00005 0.10132 23 A7 -0.10988 -0.00887 0.00000 0.14960 24 A8 0.04401 0.01094 0.00000 0.14982 25 A9 0.01431 -0.00943 0.00000 0.15883 26 A10 -0.04289 -0.01015 0.00076 0.17037 27 A11 -0.00062 0.01358 0.00000 0.19231 28 A12 0.02074 0.00119 0.00075 0.22725 29 A13 -0.10988 0.00887 0.00024 0.34410 30 A14 -0.00062 -0.01358 0.00000 0.34436 31 A15 -0.04289 0.01015 0.00000 0.34436 32 A16 0.01431 0.00943 0.00000 0.34436 33 A17 0.04401 -0.01094 0.00000 0.34441 34 A18 0.02074 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00688 0.00441 0.00000 0.34598 37 A21 -0.00688 -0.00441 -0.00062 0.35490 38 A22 -0.01431 -0.00943 -0.00042 0.36516 39 A23 -0.04401 0.01094 0.00000 0.38571 40 A24 -0.02074 0.00119 0.00000 0.40596 41 A25 0.10988 0.00887 0.00000 0.42219 42 A26 0.04289 0.01015 -0.00071 0.45665 43 A27 0.00062 -0.01358 0.000001000.00000 44 A28 0.10988 -0.00887 0.000001000.00000 45 A29 0.00062 0.01358 0.000001000.00000 46 A30 0.04289 -0.01015 0.000001000.00000 47 D1 0.16535 -0.08358 0.000001000.00000 48 D2 0.16395 -0.08269 0.000001000.00000 49 D3 -0.00567 -0.08952 0.000001000.00000 50 D4 -0.00706 -0.08863 0.000001000.00000 51 D5 0.05567 -0.09728 0.000001000.00000 52 D6 0.16535 -0.08358 0.000001000.00000 53 D7 -0.00567 -0.08952 0.000001000.00000 54 D8 0.05427 -0.09639 0.000001000.00000 55 D9 0.16395 -0.08269 0.000001000.00000 56 D10 -0.00706 -0.08863 0.000001000.00000 57 D11 0.00000 0.20348 0.000001000.00000 58 D12 -0.00337 0.21086 0.000001000.00000 59 D13 0.01265 0.20780 0.000001000.00000 60 D14 -0.01265 0.20780 0.000001000.00000 61 D15 -0.01603 0.21517 0.000001000.00000 62 D16 0.00000 0.21211 0.000001000.00000 63 D17 0.00337 0.21086 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01603 0.21517 0.000001000.00000 66 D20 -0.05567 -0.09728 0.000001000.00000 67 D21 -0.05427 -0.09639 0.000001000.00000 68 D22 0.00567 -0.08952 0.000001000.00000 69 D23 0.00706 -0.08863 0.000001000.00000 70 D24 -0.16535 -0.08358 0.000001000.00000 71 D25 -0.16395 -0.08269 0.000001000.00000 72 D26 0.00567 -0.08952 0.000001000.00000 73 D27 -0.16535 -0.08358 0.000001000.00000 74 D28 0.00706 -0.08863 0.000001000.00000 75 D29 -0.16395 -0.08269 0.000001000.00000 76 D30 0.05567 -0.09728 0.000001000.00000 77 D31 0.05427 -0.09639 0.000001000.00000 78 D32 0.00000 0.20348 0.000001000.00000 79 D33 -0.00337 0.21086 0.000001000.00000 80 D34 0.01265 0.20780 0.000001000.00000 81 D35 -0.01265 0.20780 0.000001000.00000 82 D36 -0.01603 0.21517 0.000001000.00000 83 D37 0.00000 0.21211 0.000001000.00000 84 D38 0.00337 0.21086 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01603 0.21517 0.000001000.00000 87 D41 -0.05567 -0.09728 0.000001000.00000 88 D42 -0.05427 -0.09639 0.000001000.00000 RFO step: Lambda0=5.838114257D-03 Lambda=-1.11817900D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138347 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.37D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 -0.00021 0.00000 -0.00031 -0.00038 2.61034 R2 2.02917 0.00002 0.00000 0.00008 0.00008 2.02925 R3 2.03073 -0.00032 0.00000 -0.00072 -0.00013 2.03060 R4 2.61072 -0.00021 0.00000 -0.00032 -0.00038 2.61034 R5 2.03441 -0.00019 0.00000 -0.00021 -0.00021 2.03420 R6 4.04342 0.00046 0.00000 0.00419 0.00427 4.04769 R7 2.02917 0.00002 0.00000 0.00008 0.00008 2.02925 R8 2.03073 -0.00032 0.00000 -0.00072 -0.00013 2.03060 R9 2.61072 -0.00021 0.00000 -0.00031 -0.00038 2.61034 R10 2.03073 -0.00032 0.00000 -0.00072 -0.00013 2.03060 R11 2.02917 0.00002 0.00000 0.00008 0.00008 2.02925 R12 2.61072 -0.00021 0.00000 -0.00032 -0.00038 2.61034 R13 2.03441 -0.00019 0.00000 -0.00021 -0.00021 2.03420 R14 2.03073 -0.00032 0.00000 -0.00072 -0.00013 2.03060 R15 2.02917 0.00002 0.00000 0.00008 0.00008 2.02925 R16 4.04342 0.00046 0.00000 0.00419 0.00427 4.04769 A1 2.08936 -0.00009 0.00000 -0.00020 -0.00022 2.08915 A2 2.07310 0.00010 0.00000 0.00114 0.00079 2.07389 A3 2.00466 -0.00013 0.00000 -0.00121 -0.00069 2.00397 A4 2.12221 0.00022 0.00000 0.00091 0.00113 2.12333 A5 2.05120 -0.00013 0.00000 -0.00064 -0.00076 2.05044 A6 2.05120 -0.00013 0.00000 -0.00065 -0.00076 2.05044 A7 1.80271 0.00004 0.00000 -0.00006 -0.00005 1.80266 A8 2.08936 -0.00009 0.00000 -0.00016 -0.00022 2.08915 A9 2.07310 0.00010 0.00000 0.00111 0.00079 2.07389 A10 1.76010 0.00024 0.00000 0.00130 0.00122 1.76132 A11 1.59505 -0.00003 0.00000 -0.00079 -0.00098 1.59407 A12 2.00466 -0.00013 0.00000 -0.00121 -0.00069 2.00397 A13 1.80271 0.00004 0.00000 -0.00003 -0.00005 1.80266 A14 1.59505 -0.00003 0.00000 -0.00083 -0.00098 1.59407 A15 1.76010 0.00024 0.00000 0.00133 0.00122 1.76132 A16 2.07310 0.00010 0.00000 0.00114 0.00079 2.07389 A17 2.08936 -0.00009 0.00000 -0.00020 -0.00022 2.08915 A18 2.00466 -0.00013 0.00000 -0.00121 -0.00069 2.00397 A19 2.12221 0.00022 0.00000 0.00091 0.00113 2.12333 A20 2.05120 -0.00013 0.00000 -0.00064 -0.00076 2.05044 A21 2.05120 -0.00013 0.00000 -0.00065 -0.00076 2.05044 A22 2.07310 0.00010 0.00000 0.00111 0.00079 2.07389 A23 2.08936 -0.00009 0.00000 -0.00016 -0.00022 2.08915 A24 2.00466 -0.00013 0.00000 -0.00121 -0.00069 2.00397 A25 1.80271 0.00004 0.00000 -0.00003 -0.00005 1.80266 A26 1.76010 0.00024 0.00000 0.00133 0.00122 1.76132 A27 1.59505 -0.00003 0.00000 -0.00083 -0.00098 1.59407 A28 1.80271 0.00004 0.00000 -0.00006 -0.00005 1.80266 A29 1.59505 -0.00003 0.00000 -0.00079 -0.00098 1.59407 A30 1.76010 0.00024 0.00000 0.00130 0.00122 1.76132 D1 3.07086 0.00007 0.00000 0.00097 0.00087 3.07173 D2 0.29928 0.00022 0.00000 0.00228 0.00226 0.30154 D3 -0.59502 -0.00024 0.00000 0.00006 0.00042 -0.59460 D4 2.91658 -0.00009 0.00000 0.00137 0.00181 2.91839 D5 -1.13460 0.00021 0.00000 0.00025 0.00051 -1.13408 D6 -3.07086 -0.00007 0.00000 -0.00125 -0.00087 -3.07173 D7 0.59502 0.00024 0.00000 -0.00036 -0.00042 0.59460 D8 1.63699 0.00006 0.00000 -0.00106 -0.00087 1.63611 D9 -0.29928 -0.00022 0.00000 -0.00256 -0.00226 -0.30154 D10 -2.91658 0.00009 0.00000 -0.00167 -0.00181 -2.91839 D11 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 D12 2.09504 0.00010 0.00000 0.00129 0.00053 2.09557 D13 -2.16975 -0.00001 0.00000 0.00002 -0.00025 -2.17000 D14 2.16975 0.00001 0.00000 0.00068 0.00025 2.17000 D15 -2.01839 0.00011 0.00000 0.00163 0.00078 -2.01761 D16 0.00000 0.00000 0.00000 0.00036 0.00000 0.00000 D17 -2.09504 -0.00010 0.00000 -0.00058 -0.00053 -2.09557 D18 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D19 2.01839 -0.00011 0.00000 -0.00090 -0.00078 2.01761 D20 1.13460 -0.00021 0.00000 -0.00057 -0.00051 1.13408 D21 -1.63699 -0.00006 0.00000 0.00074 0.00087 -1.63611 D22 -0.59502 -0.00024 0.00000 0.00006 0.00042 -0.59460 D23 2.91658 -0.00009 0.00000 0.00137 0.00181 2.91839 D24 3.07086 0.00007 0.00000 0.00097 0.00087 3.07173 D25 0.29928 0.00022 0.00000 0.00228 0.00226 0.30154 D26 0.59502 0.00024 0.00000 -0.00036 -0.00042 0.59460 D27 -3.07086 -0.00007 0.00000 -0.00125 -0.00087 -3.07173 D28 -2.91658 0.00009 0.00000 -0.00167 -0.00181 -2.91839 D29 -0.29928 -0.00022 0.00000 -0.00256 -0.00226 -0.30154 D30 1.13460 -0.00021 0.00000 -0.00057 -0.00051 1.13408 D31 -1.63699 -0.00006 0.00000 0.00074 0.00087 -1.63611 D32 0.00000 0.00000 0.00000 0.00034 0.00000 0.00000 D33 -2.09504 -0.00010 0.00000 -0.00058 -0.00053 -2.09557 D34 2.16975 0.00001 0.00000 0.00068 0.00025 2.17000 D35 -2.16975 -0.00001 0.00000 0.00002 -0.00025 -2.17000 D36 2.01839 -0.00011 0.00000 -0.00090 -0.00078 2.01761 D37 0.00000 0.00000 0.00000 0.00036 0.00000 0.00000 D38 2.09504 0.00010 0.00000 0.00129 0.00053 2.09557 D39 0.00000 0.00000 0.00000 0.00037 0.00000 0.00000 D40 -2.01839 0.00011 0.00000 0.00163 0.00078 -2.01761 D41 -1.13460 0.00021 0.00000 0.00025 0.00051 -1.13408 D42 1.63699 0.00006 0.00000 -0.00106 -0.00087 1.63611 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.003892 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy=-5.143447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651970 2.714303 -0.054324 2 6 0 -1.394897 1.552145 0.020025 3 6 0 -0.864959 0.384521 0.533737 4 6 0 0.682959 -0.109284 -0.861985 5 6 0 0.611790 0.911987 -1.789358 6 6 0 0.895949 2.220498 -1.450046 7 1 0 -1.073335 3.586362 -0.518086 8 1 0 -2.249372 1.466433 -0.629032 9 1 0 0.009972 0.745674 -2.666230 10 1 0 1.655170 2.411681 -0.714053 11 1 0 0.768506 2.998792 -2.178831 12 1 0 0.071107 2.917017 0.714259 13 1 0 -1.448449 -0.516806 0.517595 14 1 0 -0.154643 0.447655 1.337551 15 1 0 1.429420 -0.057681 -0.090761 16 1 0 0.393393 -1.104377 -1.143150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381333 0.000000 3 C 2.412274 1.381333 0.000000 4 C 3.225988 2.802816 2.141947 0.000000 5 C 2.802816 2.776772 2.802816 1.381333 0.000000 6 C 2.141947 2.802816 3.225988 2.412274 1.381333 7 H 1.073830 2.128616 3.376617 4.106171 3.407061 8 H 2.106933 1.076453 2.106933 3.337023 3.136881 9 H 3.337023 3.136881 3.337023 2.106933 1.076453 10 H 2.418619 3.252780 3.466613 2.705983 2.119907 11 H 2.571423 3.407061 4.106171 3.376617 2.128616 12 H 1.074547 2.119907 2.705983 3.466613 3.252780 13 H 3.376617 2.128616 1.073830 2.571423 3.407061 14 H 2.705983 2.119907 1.074547 2.418619 3.252780 15 H 3.466613 3.252780 2.418619 1.074547 2.119907 16 H 4.106171 3.407061 2.571423 1.073830 2.128616 6 7 8 9 10 6 C 0.000000 7 H 2.571423 0.000000 8 H 3.337023 2.426823 0.000000 9 H 2.106933 3.722578 3.126389 0.000000 10 H 1.074547 2.977082 4.018230 3.048483 0.000000 11 H 1.073830 2.548664 3.722578 2.426823 1.810096 12 H 2.418619 1.810096 3.048483 4.018230 2.191961 13 H 4.106171 4.248452 2.426823 3.722578 4.441334 14 H 3.466613 3.760169 3.048483 4.018230 3.367774 15 H 2.705983 4.441334 4.018230 3.048483 2.556796 16 H 3.376617 4.954294 3.722578 2.426823 3.760169 11 12 13 14 15 11 H 0.000000 12 H 2.977082 0.000000 13 H 4.954294 3.760169 0.000000 14 H 4.441334 2.556796 1.810096 0.000000 15 H 3.760169 3.367774 2.977082 2.191961 0.000000 16 H 4.248452 4.441334 2.548664 2.977082 1.810096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206137 1.070973 0.178781 2 6 0 0.000000 1.388386 -0.414989 3 6 0 -1.206137 1.070973 0.178781 4 6 0 -1.206137 -1.070973 0.178781 5 6 0 0.000000 -1.388386 -0.414989 6 6 0 1.206137 -1.070973 0.178781 7 1 0 2.124226 1.274332 -0.339746 8 1 0 0.000000 1.563195 -1.477153 9 1 0 0.000000 -1.563195 -1.477153 10 1 0 1.278398 -1.095980 1.250604 11 1 0 2.124226 -1.274332 -0.339746 12 1 0 1.278398 1.095980 1.250604 13 1 0 -2.124226 1.274332 -0.339746 14 1 0 -1.278398 1.095980 1.250604 15 1 0 -1.278398 -1.095980 1.250604 16 1 0 -2.124226 -1.274332 -0.339746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350751 3.7585174 2.3811684 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8405608766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602795877 A.U. after 8 cycles Convg = 0.2654D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000286307 -0.000324979 -0.000144846 2 6 -0.000180950 0.000113850 0.000385513 3 6 0.000331033 0.000164252 -0.000268333 4 6 -0.000212717 0.000337715 0.000221954 5 6 0.000409065 -0.000074372 -0.000146490 6 6 -0.000257443 -0.000151516 0.000345441 7 1 -0.000049117 0.000075420 0.000178396 8 1 0.000043678 0.000016060 0.000079446 9 1 0.000078230 0.000005037 0.000048292 10 1 -0.000059917 0.000086403 -0.000353490 11 1 0.000195330 -0.000002561 -0.000042017 12 1 -0.000301461 0.000163458 -0.000135695 13 1 -0.000053535 0.000027100 0.000190592 14 1 -0.000330480 -0.000153965 -0.000055575 15 1 -0.000088936 -0.000231020 -0.000273369 16 1 0.000190912 -0.000050881 -0.000029820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409065 RMS 0.000201226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000269078 RMS 0.000101124 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- 0.00583 0.01404 0.01698 0.01981 0.03513 Eigenvalues --- 0.04011 0.04070 0.05258 0.05360 0.06041 Eigenvalues --- 0.06277 0.06412 0.06586 0.06735 0.07255 Eigenvalues --- 0.07606 0.07858 0.08181 0.08277 0.08677 Eigenvalues --- 0.09802 0.10105 0.12043 0.14956 0.14978 Eigenvalues --- 0.15880 0.19236 0.20569 0.34384 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35313 0.35942 0.38576 0.40601 Eigenvalues --- 0.42219 0.448691000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.21826 0.21826 0.21518 0.21518 0.21518 D36 D16 D37 D12 D38 1 0.21518 0.21210 0.21210 0.21090 0.21090 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.00301 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01404 3 R3 0.00301 0.00000 0.00009 0.01698 4 R4 -0.05320 -0.00301 0.00000 0.01981 5 R5 0.00000 0.00000 0.00000 0.03513 6 R6 0.58285 0.00000 0.00000 0.04011 7 R7 -0.00410 0.00000 0.00000 0.04070 8 R8 -0.00301 0.00000 0.00000 0.05258 9 R9 -0.05320 0.00301 0.00000 0.05360 10 R10 -0.00301 0.00000 -0.00023 0.06041 11 R11 -0.00410 0.00000 0.00000 0.06277 12 R12 0.05320 -0.00301 0.00000 0.06412 13 R13 0.00000 0.00000 0.00000 0.06586 14 R14 0.00301 0.00000 0.00000 0.06735 15 R15 0.00410 0.00000 0.00004 0.07255 16 R16 -0.58285 0.00000 0.00030 0.07606 17 A1 -0.04411 -0.01091 0.00000 0.07858 18 A2 -0.01426 0.00942 0.00000 0.08181 19 A3 -0.02072 -0.00119 0.00000 0.08277 20 A4 0.00000 0.00000 0.00000 0.08677 21 A5 -0.00684 0.00442 0.00000 0.09802 22 A6 0.00684 -0.00442 -0.00007 0.10105 23 A7 -0.10990 -0.00884 0.00058 0.12043 24 A8 0.04411 0.01091 0.00000 0.14956 25 A9 0.01426 -0.00942 0.00000 0.14978 26 A10 -0.04293 -0.01015 0.00000 0.15880 27 A11 -0.00051 0.01358 0.00000 0.19236 28 A12 0.02072 0.00119 0.00017 0.20569 29 A13 -0.10990 0.00884 0.00021 0.34384 30 A14 -0.00051 -0.01358 0.00000 0.34436 31 A15 -0.04293 0.01015 0.00000 0.34436 32 A16 0.01426 0.00942 0.00000 0.34436 33 A17 0.04411 -0.01091 0.00000 0.34441 34 A18 0.02072 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00684 0.00442 0.00000 0.34598 37 A21 -0.00684 -0.00442 -0.00050 0.35313 38 A22 -0.01426 -0.00942 0.00015 0.35942 39 A23 -0.04411 0.01091 0.00000 0.38576 40 A24 -0.02072 0.00119 0.00000 0.40601 41 A25 0.10990 0.00884 0.00000 0.42219 42 A26 0.04293 0.01015 -0.00025 0.44869 43 A27 0.00051 -0.01358 0.000001000.00000 44 A28 0.10990 -0.00884 0.000001000.00000 45 A29 0.00051 0.01358 0.000001000.00000 46 A30 0.04293 -0.01015 0.000001000.00000 47 D1 0.16530 -0.08356 0.000001000.00000 48 D2 0.16392 -0.08267 0.000001000.00000 49 D3 -0.00573 -0.08945 0.000001000.00000 50 D4 -0.00712 -0.08855 0.000001000.00000 51 D5 0.05559 -0.09724 0.000001000.00000 52 D6 0.16530 -0.08356 0.000001000.00000 53 D7 -0.00573 -0.08945 0.000001000.00000 54 D8 0.05420 -0.09635 0.000001000.00000 55 D9 0.16392 -0.08267 0.000001000.00000 56 D10 -0.00712 -0.08855 0.000001000.00000 57 D11 0.00000 0.20354 0.000001000.00000 58 D12 -0.00329 0.21090 0.000001000.00000 59 D13 0.01277 0.20782 0.000001000.00000 60 D14 -0.01277 0.20782 0.000001000.00000 61 D15 -0.01605 0.21518 0.000001000.00000 62 D16 0.00000 0.21210 0.000001000.00000 63 D17 0.00329 0.21090 0.000001000.00000 64 D18 0.00000 0.21826 0.000001000.00000 65 D19 0.01605 0.21518 0.000001000.00000 66 D20 -0.05559 -0.09724 0.000001000.00000 67 D21 -0.05420 -0.09635 0.000001000.00000 68 D22 0.00573 -0.08945 0.000001000.00000 69 D23 0.00712 -0.08855 0.000001000.00000 70 D24 -0.16530 -0.08356 0.000001000.00000 71 D25 -0.16392 -0.08267 0.000001000.00000 72 D26 0.00573 -0.08945 0.000001000.00000 73 D27 -0.16530 -0.08356 0.000001000.00000 74 D28 0.00712 -0.08855 0.000001000.00000 75 D29 -0.16392 -0.08267 0.000001000.00000 76 D30 0.05559 -0.09724 0.000001000.00000 77 D31 0.05420 -0.09635 0.000001000.00000 78 D32 0.00000 0.20354 0.000001000.00000 79 D33 -0.00329 0.21090 0.000001000.00000 80 D34 0.01277 0.20782 0.000001000.00000 81 D35 -0.01277 0.20782 0.000001000.00000 82 D36 -0.01605 0.21518 0.000001000.00000 83 D37 0.00000 0.21210 0.000001000.00000 84 D38 0.00329 0.21090 0.000001000.00000 85 D39 0.00000 0.21826 0.000001000.00000 86 D40 0.01605 0.21518 0.000001000.00000 87 D41 -0.05559 -0.09724 0.000001000.00000 88 D42 -0.05420 -0.09635 0.000001000.00000 RFO step: Lambda0=5.833942699D-03 Lambda=-6.61824885D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117556 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 4.13D-03 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 -0.00006 0.00000 0.00010 0.00032 2.61067 R2 2.02925 0.00000 0.00000 0.00006 0.00006 2.02931 R3 2.03060 -0.00027 0.00000 -0.00066 -0.00243 2.02817 R4 2.61034 -0.00006 0.00000 0.00013 0.00032 2.61067 R5 2.03420 -0.00008 0.00000 -0.00001 -0.00001 2.03419 R6 4.04769 0.00018 0.00000 0.00020 -0.00004 4.04766 R7 2.02925 0.00000 0.00000 0.00006 0.00006 2.02931 R8 2.03060 -0.00027 0.00000 -0.00066 -0.00243 2.02817 R9 2.61034 -0.00006 0.00000 0.00010 0.00032 2.61067 R10 2.03060 -0.00027 0.00000 -0.00066 -0.00243 2.02817 R11 2.02925 0.00000 0.00000 0.00006 0.00006 2.02931 R12 2.61034 -0.00006 0.00000 0.00013 0.00032 2.61067 R13 2.03420 -0.00008 0.00000 -0.00001 -0.00001 2.03419 R14 2.03060 -0.00027 0.00000 -0.00066 -0.00243 2.02817 R15 2.02925 0.00000 0.00000 0.00006 0.00006 2.02931 R16 4.04769 0.00018 0.00000 0.00020 -0.00004 4.04766 A1 2.08915 -0.00005 0.00000 -0.00019 -0.00015 2.08900 A2 2.07389 0.00005 0.00000 0.00050 0.00157 2.07546 A3 2.00397 -0.00009 0.00000 -0.00140 -0.00297 2.00099 A4 2.12333 0.00010 0.00000 0.00039 -0.00027 2.12306 A5 2.05044 -0.00006 0.00000 -0.00052 -0.00014 2.05030 A6 2.05044 -0.00006 0.00000 -0.00047 -0.00014 2.05030 A7 1.80266 0.00003 0.00000 0.00065 0.00063 1.80329 A8 2.08915 -0.00005 0.00000 -0.00031 -0.00015 2.08900 A9 2.07389 0.00005 0.00000 0.00060 0.00157 2.07546 A10 1.76132 0.00014 0.00000 0.00147 0.00170 1.76302 A11 1.59407 0.00002 0.00000 0.00002 0.00060 1.59467 A12 2.00397 -0.00009 0.00000 -0.00142 -0.00297 2.00099 A13 1.80266 0.00003 0.00000 0.00056 0.00063 1.80329 A14 1.59407 0.00002 0.00000 0.00016 0.00060 1.59467 A15 1.76132 0.00014 0.00000 0.00137 0.00170 1.76302 A16 2.07389 0.00005 0.00000 0.00050 0.00157 2.07546 A17 2.08915 -0.00005 0.00000 -0.00019 -0.00015 2.08900 A18 2.00397 -0.00009 0.00000 -0.00140 -0.00297 2.00099 A19 2.12333 0.00010 0.00000 0.00039 -0.00027 2.12306 A20 2.05044 -0.00006 0.00000 -0.00052 -0.00014 2.05030 A21 2.05044 -0.00006 0.00000 -0.00047 -0.00014 2.05030 A22 2.07389 0.00005 0.00000 0.00060 0.00157 2.07546 A23 2.08915 -0.00005 0.00000 -0.00031 -0.00015 2.08900 A24 2.00397 -0.00009 0.00000 -0.00142 -0.00297 2.00099 A25 1.80266 0.00003 0.00000 0.00056 0.00063 1.80329 A26 1.76132 0.00014 0.00000 0.00137 0.00170 1.76302 A27 1.59407 0.00002 0.00000 0.00016 0.00060 1.59467 A28 1.80266 0.00003 0.00000 0.00065 0.00063 1.80329 A29 1.59407 0.00002 0.00000 0.00002 0.00060 1.59467 A30 1.76132 0.00014 0.00000 0.00147 0.00170 1.76302 D1 3.07173 0.00005 0.00000 0.00102 0.00131 3.07304 D2 0.30154 0.00012 0.00000 0.00293 0.00301 0.30454 D3 -0.59460 -0.00018 0.00000 -0.00168 -0.00278 -0.59738 D4 2.91839 -0.00011 0.00000 0.00023 -0.00109 2.91731 D5 -1.13408 0.00012 0.00000 0.00197 0.00117 -1.13291 D6 -3.07173 -0.00005 0.00000 -0.00017 -0.00131 -3.07304 D7 0.59460 0.00018 0.00000 0.00258 0.00278 0.59738 D8 1.63611 0.00005 0.00000 0.00005 -0.00052 1.63559 D9 -0.30154 -0.00012 0.00000 -0.00209 -0.00301 -0.30454 D10 -2.91839 0.00011 0.00000 0.00066 0.00109 -2.91731 D11 0.00000 0.00000 0.00000 -0.00103 0.00000 0.00000 D12 2.09557 0.00006 0.00000 -0.00037 0.00192 2.09749 D13 -2.17000 -0.00001 0.00000 -0.00161 -0.00080 -2.17080 D14 2.17000 0.00001 0.00000 -0.00049 0.00080 2.17080 D15 -2.01761 0.00008 0.00000 0.00017 0.00271 -2.01489 D16 0.00000 0.00000 0.00000 -0.00107 0.00000 0.00000 D17 -2.09557 -0.00006 0.00000 -0.00177 -0.00192 -2.09749 D18 0.00000 0.00000 0.00000 -0.00111 0.00000 0.00000 D19 2.01761 -0.00008 0.00000 -0.00235 -0.00271 2.01489 D20 1.13408 -0.00012 0.00000 -0.00099 -0.00117 1.13291 D21 -1.63611 -0.00005 0.00000 0.00092 0.00052 -1.63559 D22 -0.59460 -0.00018 0.00000 -0.00168 -0.00278 -0.59738 D23 2.91839 -0.00011 0.00000 0.00023 -0.00109 2.91731 D24 3.07173 0.00005 0.00000 0.00102 0.00131 3.07304 D25 0.30154 0.00012 0.00000 0.00293 0.00301 0.30454 D26 0.59460 0.00018 0.00000 0.00258 0.00278 0.59738 D27 -3.07173 -0.00005 0.00000 -0.00017 -0.00131 -3.07304 D28 -2.91839 0.00011 0.00000 0.00066 0.00109 -2.91731 D29 -0.30154 -0.00012 0.00000 -0.00209 -0.00301 -0.30454 D30 1.13408 -0.00012 0.00000 -0.00099 -0.00117 1.13291 D31 -1.63611 -0.00005 0.00000 0.00092 0.00052 -1.63559 D32 0.00000 0.00000 0.00000 -0.00103 0.00000 0.00000 D33 -2.09557 -0.00006 0.00000 -0.00177 -0.00192 -2.09749 D34 2.17000 0.00001 0.00000 -0.00049 0.00080 2.17080 D35 -2.17000 -0.00001 0.00000 -0.00161 -0.00080 -2.17080 D36 2.01761 -0.00008 0.00000 -0.00235 -0.00271 2.01489 D37 0.00000 0.00000 0.00000 -0.00107 0.00000 0.00000 D38 2.09557 0.00006 0.00000 -0.00037 0.00192 2.09749 D39 0.00000 0.00000 0.00000 -0.00111 0.00000 0.00000 D40 -2.01761 0.00008 0.00000 0.00017 0.00271 -2.01489 D41 -1.13408 0.00012 0.00000 0.00197 0.00117 -1.13291 D42 1.63611 0.00005 0.00000 0.00005 -0.00052 1.63559 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.004488 0.001800 NO RMS Displacement 0.001386 0.001200 NO Predicted change in Energy= 6.363835D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651695 2.714404 -0.054069 2 6 0 -1.395135 1.552417 0.021015 3 6 0 -0.864695 0.384507 0.534020 4 6 0 0.683210 -0.109294 -0.861689 5 6 0 0.612824 0.911853 -1.789515 6 6 0 0.896210 2.220603 -1.449779 7 1 0 -1.073839 3.587025 -0.516141 8 1 0 -2.249478 1.466652 -0.628204 9 1 0 0.010830 0.745585 -2.666270 10 1 0 1.655070 2.413523 -0.715748 11 1 0 0.770581 2.998632 -2.179211 12 1 0 0.070129 2.919139 0.713356 13 1 0 -1.448973 -0.516379 0.519600 14 1 0 -0.156006 0.445560 1.337712 15 1 0 1.428935 -0.060056 -0.091392 16 1 0 0.395447 -1.104772 -1.143470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381504 0.000000 3 C 2.412392 1.381504 0.000000 4 C 3.226064 2.803564 2.141928 0.000000 5 C 2.803564 2.778533 2.803564 1.381504 0.000000 6 C 2.141928 2.803564 3.226064 2.412392 1.381504 7 H 1.073864 2.128709 3.376789 4.107238 3.409232 8 H 2.106995 1.076449 2.106995 3.337481 3.138347 9 H 3.337481 3.138347 3.337481 2.106995 1.076449 10 H 2.418577 3.253933 3.468147 2.707474 2.119968 11 H 2.572913 3.409232 4.107238 3.376789 2.128709 12 H 1.073260 2.119968 2.707474 3.468147 3.253933 13 H 3.376789 2.128709 1.073864 2.572913 3.409232 14 H 2.707474 2.119968 1.073260 2.418577 3.253933 15 H 3.468147 3.253933 2.418577 1.073260 2.119968 16 H 4.107238 3.409232 2.572913 1.073864 2.128709 6 7 8 9 10 6 C 0.000000 7 H 2.572913 0.000000 8 H 3.337481 2.427070 0.000000 9 H 2.106995 3.724694 3.127722 0.000000 10 H 1.073260 2.977229 4.018672 3.047963 0.000000 11 H 1.073864 2.552233 3.724694 2.427070 1.807318 12 H 2.418577 1.807318 3.047963 4.018672 2.193176 13 H 4.107238 4.248695 2.427070 3.724694 4.443590 14 H 3.468147 3.761382 3.047963 4.018672 3.371880 15 H 2.707474 4.443590 4.018672 3.047963 2.561162 16 H 3.376789 4.956339 3.724694 2.427070 3.761382 11 12 13 14 15 11 H 0.000000 12 H 2.977229 0.000000 13 H 4.956339 3.761382 0.000000 14 H 4.443590 2.561162 1.807318 0.000000 15 H 3.761382 3.371880 2.977229 2.193176 0.000000 16 H 4.248695 4.443590 2.552233 2.977229 1.807318 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206196 1.070964 0.178784 2 6 0 0.000000 1.389266 -0.414790 3 6 0 -1.206196 1.070964 0.178784 4 6 0 -1.206196 -1.070964 0.178784 5 6 0 0.000000 -1.389266 -0.414790 6 6 0 1.206196 -1.070964 0.178784 7 1 0 2.124347 1.276116 -0.338995 8 1 0 0.000000 1.563861 -1.476985 9 1 0 0.000000 -1.563861 -1.476985 10 1 0 1.280581 -1.096588 1.249156 11 1 0 2.124347 -1.276116 -0.338995 12 1 0 1.280581 1.096588 1.249156 13 1 0 -2.124347 1.276116 -0.338995 14 1 0 -1.280581 1.096588 1.249156 15 1 0 -1.280581 -1.096588 1.249156 16 1 0 -2.124347 -1.276116 -0.338995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5346717 3.7567260 2.3798554 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8200985932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602797054 A.U. after 8 cycles Convg = 0.2162D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000440584 -0.000175669 -0.000724227 2 6 0.000227213 0.000048430 0.000274164 3 6 -0.000434931 -0.000113834 -0.000739834 4 6 -0.000715353 -0.000024376 -0.000486984 5 6 0.000264234 0.000036620 0.000240783 6 6 -0.000721006 -0.000086211 -0.000471377 7 1 -0.000111362 -0.000024311 -0.000067651 8 1 0.000015438 0.000033047 0.000136518 9 1 0.000138898 -0.000006338 0.000025198 10 1 0.000551328 -0.000002680 0.000498081 11 1 -0.000066858 -0.000038508 -0.000107778 12 1 0.000443666 0.000031666 0.000595157 13 1 -0.000108392 0.000008179 -0.000075852 14 1 0.000456968 0.000177175 0.000558429 15 1 0.000564630 0.000142829 0.000461353 16 1 -0.000063888 -0.000006018 -0.000115979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739834 RMS 0.000340790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000729991 RMS 0.000170651 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- 0.00583 0.01402 0.01564 0.01951 0.01982 Eigenvalues --- 0.04008 0.04071 0.05257 0.05311 0.05354 Eigenvalues --- 0.06275 0.06416 0.06586 0.06737 0.06815 Eigenvalues --- 0.07468 0.07850 0.08181 0.08278 0.08679 Eigenvalues --- 0.09812 0.09818 0.10427 0.14947 0.14970 Eigenvalues --- 0.15889 0.19238 0.20475 0.34418 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35285 0.36821 0.38576 0.40600 Eigenvalues --- 0.42217 0.446151000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D40 D15 D36 1 0.21825 0.21825 0.21516 0.21516 0.21516 D19 D37 D16 D38 D12 1 0.21516 0.21206 0.21206 0.21092 0.21092 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05320 0.00301 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01402 3 R3 0.00301 0.00000 -0.00010 0.01564 4 R4 -0.05320 -0.00301 -0.00017 0.01951 5 R5 0.00000 0.00000 0.00000 0.01982 6 R6 0.58287 0.00000 0.00000 0.04008 7 R7 -0.00410 0.00000 0.00000 0.04071 8 R8 -0.00301 0.00000 0.00000 0.05257 9 R9 -0.05320 0.00301 -0.00007 0.05311 10 R10 -0.00301 0.00000 0.00000 0.05354 11 R11 -0.00410 0.00000 0.00000 0.06275 12 R12 0.05320 -0.00301 0.00000 0.06416 13 R13 0.00000 0.00000 0.00000 0.06586 14 R14 0.00301 0.00000 0.00000 0.06737 15 R15 0.00410 0.00000 -0.00014 0.06815 16 R16 -0.58287 0.00000 -0.00010 0.07468 17 A1 -0.04435 -0.01088 0.00000 0.07850 18 A2 -0.01443 0.00940 0.00000 0.08181 19 A3 -0.02079 -0.00119 0.00000 0.08278 20 A4 0.00000 0.00000 0.00000 0.08679 21 A5 -0.00680 0.00444 0.00000 0.09812 22 A6 0.00680 -0.00444 0.00030 0.09818 23 A7 -0.10989 -0.00880 0.00013 0.10427 24 A8 0.04435 0.01088 0.00000 0.14947 25 A9 0.01443 -0.00940 0.00000 0.14970 26 A10 -0.04293 -0.01013 0.00000 0.15889 27 A11 -0.00036 0.01358 0.00000 0.19238 28 A12 0.02079 0.00119 0.00019 0.20475 29 A13 -0.10989 0.00880 -0.00029 0.34418 30 A14 -0.00036 -0.01358 0.00000 0.34436 31 A15 -0.04293 0.01013 0.00000 0.34436 32 A16 0.01443 0.00940 0.00000 0.34436 33 A17 0.04435 -0.01088 0.00000 0.34441 34 A18 0.02079 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00680 0.00444 0.00000 0.34598 37 A21 -0.00680 -0.00444 0.00032 0.35285 38 A22 -0.01443 -0.00940 0.00145 0.36821 39 A23 -0.04435 0.01088 0.00000 0.38576 40 A24 -0.02079 0.00119 0.00000 0.40600 41 A25 0.10989 0.00880 0.00000 0.42217 42 A26 0.04293 0.01013 -0.00024 0.44615 43 A27 0.00036 -0.01358 0.000001000.00000 44 A28 0.10989 -0.00880 0.000001000.00000 45 A29 0.00036 0.01358 0.000001000.00000 46 A30 0.04293 -0.01013 0.000001000.00000 47 D1 0.16524 -0.08359 0.000001000.00000 48 D2 0.16386 -0.08269 0.000001000.00000 49 D3 -0.00578 -0.08943 0.000001000.00000 50 D4 -0.00717 -0.08853 0.000001000.00000 51 D5 0.05557 -0.09723 0.000001000.00000 52 D6 0.16524 -0.08359 0.000001000.00000 53 D7 -0.00578 -0.08943 0.000001000.00000 54 D8 0.05419 -0.09633 0.000001000.00000 55 D9 0.16386 -0.08269 0.000001000.00000 56 D10 -0.00717 -0.08853 0.000001000.00000 57 D11 0.00000 0.20360 0.000001000.00000 58 D12 -0.00325 0.21092 0.000001000.00000 59 D13 0.01288 0.20783 0.000001000.00000 60 D14 -0.01288 0.20783 0.000001000.00000 61 D15 -0.01613 0.21516 0.000001000.00000 62 D16 0.00000 0.21206 0.000001000.00000 63 D17 0.00325 0.21092 0.000001000.00000 64 D18 0.00000 0.21825 0.000001000.00000 65 D19 0.01613 0.21516 0.000001000.00000 66 D20 -0.05557 -0.09723 0.000001000.00000 67 D21 -0.05419 -0.09633 0.000001000.00000 68 D22 0.00578 -0.08943 0.000001000.00000 69 D23 0.00717 -0.08853 0.000001000.00000 70 D24 -0.16524 -0.08359 0.000001000.00000 71 D25 -0.16386 -0.08269 0.000001000.00000 72 D26 0.00578 -0.08943 0.000001000.00000 73 D27 -0.16524 -0.08359 0.000001000.00000 74 D28 0.00717 -0.08853 0.000001000.00000 75 D29 -0.16386 -0.08269 0.000001000.00000 76 D30 0.05557 -0.09723 0.000001000.00000 77 D31 0.05419 -0.09633 0.000001000.00000 78 D32 0.00000 0.20360 0.000001000.00000 79 D33 -0.00325 0.21092 0.000001000.00000 80 D34 0.01288 0.20783 0.000001000.00000 81 D35 -0.01288 0.20783 0.000001000.00000 82 D36 -0.01613 0.21516 0.000001000.00000 83 D37 0.00000 0.21206 0.000001000.00000 84 D38 0.00325 0.21092 0.000001000.00000 85 D39 0.00000 0.21825 0.000001000.00000 86 D40 0.01613 0.21516 0.000001000.00000 87 D41 -0.05557 -0.09723 0.000001000.00000 88 D42 -0.05419 -0.09633 0.000001000.00000 RFO step: Lambda0=5.832466720D-03 Lambda=-1.02679580D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111656 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 2.85D-03 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00020 0.00000 -0.00027 -0.00011 2.61055 R2 2.02931 0.00005 0.00000 0.00013 0.00013 2.02944 R3 2.02817 0.00073 0.00000 0.00197 0.00075 2.02891 R4 2.61067 -0.00020 0.00000 -0.00024 -0.00011 2.61055 R5 2.03419 -0.00010 0.00000 -0.00006 -0.00006 2.03413 R6 4.04766 -0.00003 0.00000 -0.00335 -0.00351 4.04415 R7 2.02931 0.00005 0.00000 0.00013 0.00013 2.02944 R8 2.02817 0.00073 0.00000 0.00197 0.00075 2.02891 R9 2.61067 -0.00020 0.00000 -0.00027 -0.00011 2.61055 R10 2.02817 0.00073 0.00000 0.00197 0.00075 2.02891 R11 2.02931 0.00005 0.00000 0.00013 0.00013 2.02944 R12 2.61067 -0.00020 0.00000 -0.00024 -0.00011 2.61055 R13 2.03419 -0.00010 0.00000 -0.00006 -0.00006 2.03413 R14 2.02817 0.00073 0.00000 0.00197 0.00075 2.02891 R15 2.02931 0.00005 0.00000 0.00013 0.00013 2.02944 R16 4.04766 -0.00003 0.00000 -0.00335 -0.00351 4.04415 A1 2.08900 -0.00005 0.00000 -0.00073 -0.00070 2.08830 A2 2.07546 -0.00006 0.00000 -0.00095 -0.00022 2.07524 A3 2.00099 0.00008 0.00000 0.00054 -0.00054 2.00045 A4 2.12306 0.00013 0.00000 0.00049 0.00003 2.12309 A5 2.05030 -0.00007 0.00000 -0.00049 -0.00023 2.05007 A6 2.05030 -0.00007 0.00000 -0.00045 -0.00023 2.05007 A7 1.80329 0.00001 0.00000 0.00115 0.00114 1.80442 A8 2.08900 -0.00005 0.00000 -0.00081 -0.00070 2.08830 A9 2.07546 -0.00006 0.00000 -0.00089 -0.00022 2.07524 A10 1.76302 0.00006 0.00000 0.00092 0.00107 1.76409 A11 1.59467 -0.00001 0.00000 0.00024 0.00064 1.59532 A12 2.00099 0.00008 0.00000 0.00053 -0.00054 2.00045 A13 1.80329 0.00001 0.00000 0.00109 0.00114 1.80442 A14 1.59467 -0.00001 0.00000 0.00034 0.00064 1.59532 A15 1.76302 0.00006 0.00000 0.00085 0.00107 1.76409 A16 2.07546 -0.00006 0.00000 -0.00095 -0.00022 2.07524 A17 2.08900 -0.00005 0.00000 -0.00073 -0.00070 2.08830 A18 2.00099 0.00008 0.00000 0.00054 -0.00054 2.00045 A19 2.12306 0.00013 0.00000 0.00049 0.00003 2.12309 A20 2.05030 -0.00007 0.00000 -0.00049 -0.00023 2.05007 A21 2.05030 -0.00007 0.00000 -0.00045 -0.00023 2.05007 A22 2.07546 -0.00006 0.00000 -0.00089 -0.00022 2.07524 A23 2.08900 -0.00005 0.00000 -0.00081 -0.00070 2.08830 A24 2.00099 0.00008 0.00000 0.00053 -0.00054 2.00045 A25 1.80329 0.00001 0.00000 0.00109 0.00114 1.80442 A26 1.76302 0.00006 0.00000 0.00085 0.00107 1.76409 A27 1.59467 -0.00001 0.00000 0.00034 0.00064 1.59532 A28 1.80329 0.00001 0.00000 0.00115 0.00114 1.80442 A29 1.59467 -0.00001 0.00000 0.00024 0.00064 1.59532 A30 1.76302 0.00006 0.00000 0.00092 0.00107 1.76409 D1 3.07304 -0.00003 0.00000 -0.00079 -0.00059 3.07245 D2 0.30454 0.00000 0.00000 0.00067 0.00072 0.30526 D3 -0.59738 -0.00007 0.00000 -0.00300 -0.00376 -0.60114 D4 2.91731 -0.00004 0.00000 -0.00154 -0.00245 2.91486 D5 -1.13291 0.00009 0.00000 0.00294 0.00239 -1.13052 D6 -3.07304 0.00003 0.00000 0.00138 0.00059 -3.07245 D7 0.59738 0.00007 0.00000 0.00363 0.00376 0.60114 D8 1.63559 0.00006 0.00000 0.00148 0.00108 1.63667 D9 -0.30454 0.00000 0.00000 -0.00009 -0.00072 -0.30526 D10 -2.91731 0.00004 0.00000 0.00216 0.00245 -2.91486 D11 0.00000 0.00000 0.00000 -0.00071 0.00000 0.00000 D12 2.09749 -0.00007 0.00000 -0.00143 0.00015 2.09764 D13 -2.17080 0.00002 0.00000 -0.00069 -0.00013 -2.17094 D14 2.17080 -0.00002 0.00000 -0.00076 0.00013 2.17094 D15 -2.01489 -0.00009 0.00000 -0.00147 0.00028 -2.01461 D16 0.00000 0.00000 0.00000 -0.00074 0.00000 0.00000 D17 -2.09749 0.00007 0.00000 -0.00005 -0.00015 -2.09764 D18 0.00000 0.00000 0.00000 -0.00076 0.00000 0.00000 D19 2.01489 0.00009 0.00000 -0.00003 -0.00028 2.01461 D20 1.13291 -0.00009 0.00000 -0.00227 -0.00239 1.13052 D21 -1.63559 -0.00006 0.00000 -0.00080 -0.00108 -1.63667 D22 -0.59738 -0.00007 0.00000 -0.00300 -0.00376 -0.60114 D23 2.91731 -0.00004 0.00000 -0.00154 -0.00245 2.91486 D24 3.07304 -0.00003 0.00000 -0.00079 -0.00059 3.07245 D25 0.30454 0.00000 0.00000 0.00067 0.00072 0.30526 D26 0.59738 0.00007 0.00000 0.00363 0.00376 0.60114 D27 -3.07304 0.00003 0.00000 0.00138 0.00059 -3.07245 D28 -2.91731 0.00004 0.00000 0.00216 0.00245 -2.91486 D29 -0.30454 0.00000 0.00000 -0.00009 -0.00072 -0.30526 D30 1.13291 -0.00009 0.00000 -0.00227 -0.00239 1.13052 D31 -1.63559 -0.00006 0.00000 -0.00080 -0.00108 -1.63667 D32 0.00000 0.00000 0.00000 -0.00071 0.00000 0.00000 D33 -2.09749 0.00007 0.00000 -0.00005 -0.00015 -2.09764 D34 2.17080 -0.00002 0.00000 -0.00076 0.00013 2.17094 D35 -2.17080 0.00002 0.00000 -0.00069 -0.00013 -2.17094 D36 2.01489 0.00009 0.00000 -0.00003 -0.00028 2.01461 D37 0.00000 0.00000 0.00000 -0.00074 0.00000 0.00000 D38 2.09749 -0.00007 0.00000 -0.00143 0.00015 2.09764 D39 0.00000 0.00000 0.00000 -0.00076 0.00000 0.00000 D40 -2.01489 -0.00009 0.00000 -0.00147 0.00028 -2.01461 D41 -1.13291 0.00009 0.00000 0.00294 0.00239 -1.13052 D42 1.63559 0.00006 0.00000 0.00148 0.00108 1.63667 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.004214 0.001800 NO RMS Displacement 0.000911 0.001200 YES Predicted change in Energy=-3.294835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651081 2.714141 -0.054721 2 6 0 -1.395017 1.552646 0.021964 3 6 0 -0.864074 0.384323 0.533349 4 6 0 0.682489 -0.109050 -0.861150 5 6 0 0.613788 0.911812 -1.789329 6 6 0 0.895481 2.220768 -1.449220 7 1 0 -1.074301 3.586643 -0.516192 8 1 0 -2.250241 1.467256 -0.626086 9 1 0 0.013060 0.745235 -2.666852 10 1 0 1.655137 2.414329 -0.715604 11 1 0 0.770426 2.998151 -2.179539 12 1 0 0.070530 2.919839 0.713198 13 1 0 -1.449365 -0.515992 0.519354 14 1 0 -0.155738 0.444812 1.337920 15 1 0 1.428869 -0.060698 -0.090883 16 1 0 0.395362 -1.104483 -1.143993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381446 0.000000 3 C 2.412311 1.381446 0.000000 4 C 3.224770 2.803061 2.140070 0.000000 5 C 2.803061 2.779702 2.803061 1.381446 0.000000 6 C 2.140070 2.803061 3.224770 2.412311 1.381446 7 H 1.073932 2.128289 3.376475 4.106513 3.409581 8 H 2.106773 1.076415 2.106773 3.337799 3.140751 9 H 3.337799 3.140751 3.337799 2.106773 1.076415 10 H 2.417705 3.254219 3.468030 2.708260 2.120106 11 H 2.572197 3.409581 4.106513 3.376475 2.128289 12 H 1.073655 2.120106 2.708260 3.468030 3.254219 13 H 3.376475 2.128289 1.073932 2.572197 3.409581 14 H 2.708260 2.120106 1.073655 2.417705 3.254219 15 H 3.468030 3.254219 2.417705 1.073655 2.120106 16 H 4.106513 3.409581 2.572197 1.073932 2.128289 6 7 8 9 10 6 C 0.000000 7 H 2.572197 0.000000 8 H 3.337799 2.426254 0.000000 9 H 2.106773 3.725760 3.131864 0.000000 10 H 1.073655 2.977233 4.019570 3.047894 0.000000 11 H 1.073932 2.552658 3.725760 2.426254 1.807392 12 H 2.417705 1.807392 3.047894 4.019570 2.192714 13 H 4.106513 4.247899 2.426254 3.725760 4.444079 14 H 3.468030 3.761993 3.047894 4.019570 3.372718 15 H 2.708260 4.444079 4.019570 3.047894 2.562662 16 H 3.376475 4.955876 3.725760 2.426254 3.761993 11 12 13 14 15 11 H 0.000000 12 H 2.977233 0.000000 13 H 4.955876 3.761993 0.000000 14 H 4.444079 2.562662 1.807392 0.000000 15 H 3.761993 3.372718 2.977233 2.192714 0.000000 16 H 4.247899 4.444079 2.552658 2.977233 1.807392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206156 1.070035 0.178507 2 6 0 0.000000 1.389851 -0.414198 3 6 0 -1.206156 1.070035 0.178507 4 6 0 -1.206156 -1.070035 0.178507 5 6 0 0.000000 -1.389851 -0.414198 6 6 0 1.206156 -1.070035 0.178507 7 1 0 2.123949 1.276329 -0.339593 8 1 0 0.000000 1.565932 -1.476114 9 1 0 0.000000 -1.565932 -1.476114 10 1 0 1.281331 -1.096357 1.249203 11 1 0 2.123949 -1.276329 -0.339593 12 1 0 1.281331 1.096357 1.249203 13 1 0 -2.123949 1.276329 -0.339593 14 1 0 -1.281331 1.096357 1.249203 15 1 0 -1.281331 -1.096357 1.249203 16 1 0 -2.123949 -1.276329 -0.339593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356225 3.7584823 2.3803827 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8413460769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602800491 A.U. after 8 cycles Convg = 0.3734D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000315982 0.000135848 -0.000365873 2 6 0.000193596 -0.000012043 0.000022407 3 6 -0.000349975 -0.000235977 -0.000272020 4 6 -0.000319245 -0.000245780 -0.000299729 5 6 0.000008475 0.000047013 0.000189326 6 6 -0.000285252 0.000126045 -0.000393581 7 1 -0.000054445 -0.000033695 -0.000085705 8 1 0.000003168 0.000020366 0.000081832 9 1 0.000083714 -0.000005330 0.000009205 10 1 0.000306265 -0.000052321 0.000357883 11 1 -0.000089521 -0.000022505 -0.000054078 12 1 0.000305992 -0.000052234 0.000358129 13 1 -0.000051539 -0.000001907 -0.000093728 14 1 0.000325546 0.000161662 0.000304140 15 1 0.000325819 0.000161574 0.000303893 16 1 -0.000086615 0.000009283 -0.000062101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393581 RMS 0.000206326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000451800 RMS 0.000105565 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- 0.00583 0.01400 0.01510 0.01772 0.01983 Eigenvalues --- 0.04005 0.04074 0.05260 0.05352 0.05422 Eigenvalues --- 0.06272 0.06420 0.06593 0.06740 0.06886 Eigenvalues --- 0.07761 0.07848 0.08183 0.08280 0.08681 Eigenvalues --- 0.09803 0.09824 0.10333 0.14941 0.14964 Eigenvalues --- 0.15906 0.19248 0.20468 0.34411 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35244 0.36798 0.38576 0.40602 Eigenvalues --- 0.42213 0.450311000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 D18 D36 D19 D40 1 0.21823 0.21823 0.21513 0.21513 0.21513 D15 D37 D16 D38 D12 1 0.21513 0.21203 0.21203 0.21094 0.21094 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05319 0.00301 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01400 3 R3 0.00301 0.00000 0.00001 0.01510 4 R4 -0.05319 -0.00301 0.00007 0.01772 5 R5 0.00000 0.00000 0.00000 0.01983 6 R6 0.58292 0.00000 0.00000 0.04005 7 R7 -0.00410 0.00000 0.00000 0.04074 8 R8 -0.00301 0.00000 0.00000 0.05260 9 R9 -0.05319 0.00301 0.00000 0.05352 10 R10 -0.00301 0.00000 -0.00017 0.05422 11 R11 -0.00410 0.00000 0.00000 0.06272 12 R12 0.05319 -0.00301 0.00000 0.06420 13 R13 0.00000 0.00000 0.00000 0.06593 14 R14 0.00301 0.00000 0.00000 0.06740 15 R15 0.00410 0.00000 -0.00018 0.06886 16 R16 -0.58292 0.00000 -0.00005 0.07761 17 A1 -0.04457 -0.01086 0.00000 0.07848 18 A2 -0.01460 0.00937 0.00000 0.08183 19 A3 -0.02091 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08681 21 A5 -0.00677 0.00445 0.00012 0.09803 22 A6 0.00677 -0.00445 0.00000 0.09824 23 A7 -0.10992 -0.00877 0.00003 0.10333 24 A8 0.04457 0.01086 0.00000 0.14941 25 A9 0.01460 -0.00937 0.00000 0.14964 26 A10 -0.04300 -0.01011 0.00000 0.15906 27 A11 -0.00034 0.01357 0.00000 0.19248 28 A12 0.02091 0.00119 0.00018 0.20468 29 A13 -0.10992 0.00877 -0.00020 0.34411 30 A14 -0.00034 -0.01357 0.00000 0.34436 31 A15 -0.04300 0.01011 0.00000 0.34436 32 A16 0.01460 0.00937 0.00000 0.34436 33 A17 0.04457 -0.01086 0.00000 0.34441 34 A18 0.02091 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00677 0.00445 0.00000 0.34598 37 A21 -0.00677 -0.00445 0.00023 0.35244 38 A22 -0.01460 -0.00937 0.00087 0.36798 39 A23 -0.04457 0.01086 0.00000 0.38576 40 A24 -0.02091 0.00119 0.00000 0.40602 41 A25 0.10992 0.00877 0.00000 0.42213 42 A26 0.04300 0.01011 0.00013 0.45031 43 A27 0.00034 -0.01357 0.000001000.00000 44 A28 0.10992 -0.00877 0.000001000.00000 45 A29 0.00034 0.01357 0.000001000.00000 46 A30 0.04300 -0.01011 0.000001000.00000 47 D1 0.16515 -0.08364 0.000001000.00000 48 D2 0.16377 -0.08273 0.000001000.00000 49 D3 -0.00578 -0.08944 0.000001000.00000 50 D4 -0.00716 -0.08853 0.000001000.00000 51 D5 0.05552 -0.09723 0.000001000.00000 52 D6 0.16515 -0.08364 0.000001000.00000 53 D7 -0.00578 -0.08944 0.000001000.00000 54 D8 0.05414 -0.09632 0.000001000.00000 55 D9 0.16377 -0.08273 0.000001000.00000 56 D10 -0.00716 -0.08853 0.000001000.00000 57 D11 0.00000 0.20364 0.000001000.00000 58 D12 -0.00323 0.21094 0.000001000.00000 59 D13 0.01297 0.20783 0.000001000.00000 60 D14 -0.01297 0.20783 0.000001000.00000 61 D15 -0.01621 0.21513 0.000001000.00000 62 D16 0.00000 0.21203 0.000001000.00000 63 D17 0.00323 0.21094 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01621 0.21513 0.000001000.00000 66 D20 -0.05552 -0.09723 0.000001000.00000 67 D21 -0.05414 -0.09632 0.000001000.00000 68 D22 0.00578 -0.08944 0.000001000.00000 69 D23 0.00716 -0.08853 0.000001000.00000 70 D24 -0.16515 -0.08364 0.000001000.00000 71 D25 -0.16377 -0.08273 0.000001000.00000 72 D26 0.00578 -0.08944 0.000001000.00000 73 D27 -0.16515 -0.08364 0.000001000.00000 74 D28 0.00716 -0.08853 0.000001000.00000 75 D29 -0.16377 -0.08273 0.000001000.00000 76 D30 0.05552 -0.09723 0.000001000.00000 77 D31 0.05414 -0.09632 0.000001000.00000 78 D32 0.00000 0.20364 0.000001000.00000 79 D33 -0.00323 0.21094 0.000001000.00000 80 D34 0.01297 0.20783 0.000001000.00000 81 D35 -0.01297 0.20783 0.000001000.00000 82 D36 -0.01621 0.21513 0.000001000.00000 83 D37 0.00000 0.21203 0.000001000.00000 84 D38 0.00323 0.21094 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01621 0.21513 0.000001000.00000 87 D41 -0.05552 -0.09723 0.000001000.00000 88 D42 -0.05414 -0.09632 0.000001000.00000 RFO step: Lambda0=5.831631154D-03 Lambda=-3.99717394D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053138 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 3.23D-05 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61055 0.00000 0.00000 -0.00011 -0.00011 2.61044 R2 2.02944 0.00003 0.00000 0.00001 0.00001 2.02945 R3 2.02891 0.00045 0.00000 0.00119 0.00117 2.03009 R4 2.61055 0.00000 0.00000 -0.00011 -0.00011 2.61044 R5 2.03413 -0.00005 0.00000 -0.00008 -0.00008 2.03405 R6 4.04415 -0.00004 0.00000 0.00006 0.00006 4.04420 R7 2.02944 0.00003 0.00000 0.00001 0.00001 2.02945 R8 2.02891 0.00045 0.00000 0.00119 0.00117 2.03009 R9 2.61055 0.00000 0.00000 -0.00011 -0.00011 2.61044 R10 2.02891 0.00045 0.00000 0.00119 0.00117 2.03009 R11 2.02944 0.00003 0.00000 0.00001 0.00001 2.02945 R12 2.61055 0.00000 0.00000 -0.00011 -0.00011 2.61044 R13 2.03413 -0.00005 0.00000 -0.00008 -0.00008 2.03405 R14 2.02891 0.00045 0.00000 0.00119 0.00117 2.03009 R15 2.02944 0.00003 0.00000 0.00001 0.00001 2.02945 R16 4.04415 -0.00004 0.00000 0.00006 0.00006 4.04420 A1 2.08830 0.00000 0.00000 -0.00016 -0.00016 2.08814 A2 2.07524 -0.00006 0.00000 -0.00074 -0.00073 2.07451 A3 2.00045 0.00008 0.00000 0.00116 0.00115 2.00160 A4 2.12309 0.00013 0.00000 0.00065 0.00065 2.12374 A5 2.05007 -0.00006 0.00000 -0.00016 -0.00016 2.04992 A6 2.05007 -0.00006 0.00000 -0.00016 -0.00016 2.04992 A7 1.80442 -0.00002 0.00000 -0.00005 -0.00005 1.80438 A8 2.08830 0.00000 0.00000 -0.00016 -0.00016 2.08814 A9 2.07524 -0.00006 0.00000 -0.00074 -0.00073 2.07451 A10 1.76409 0.00001 0.00000 -0.00017 -0.00017 1.76392 A11 1.59532 0.00000 0.00000 -0.00023 -0.00023 1.59509 A12 2.00045 0.00008 0.00000 0.00116 0.00115 2.00160 A13 1.80442 -0.00002 0.00000 -0.00005 -0.00005 1.80438 A14 1.59532 0.00000 0.00000 -0.00023 -0.00023 1.59509 A15 1.76409 0.00001 0.00000 -0.00017 -0.00017 1.76392 A16 2.07524 -0.00006 0.00000 -0.00074 -0.00073 2.07451 A17 2.08830 0.00000 0.00000 -0.00016 -0.00016 2.08814 A18 2.00045 0.00008 0.00000 0.00116 0.00115 2.00160 A19 2.12309 0.00013 0.00000 0.00065 0.00065 2.12374 A20 2.05007 -0.00006 0.00000 -0.00016 -0.00016 2.04992 A21 2.05007 -0.00006 0.00000 -0.00016 -0.00016 2.04992 A22 2.07524 -0.00006 0.00000 -0.00074 -0.00073 2.07451 A23 2.08830 0.00000 0.00000 -0.00016 -0.00016 2.08814 A24 2.00045 0.00008 0.00000 0.00116 0.00115 2.00160 A25 1.80442 -0.00002 0.00000 -0.00005 -0.00005 1.80438 A26 1.76409 0.00001 0.00000 -0.00017 -0.00017 1.76392 A27 1.59532 0.00000 0.00000 -0.00023 -0.00023 1.59509 A28 1.80442 -0.00002 0.00000 -0.00005 -0.00005 1.80438 A29 1.59532 0.00000 0.00000 -0.00023 -0.00023 1.59509 A30 1.76409 0.00001 0.00000 -0.00017 -0.00017 1.76392 D1 3.07245 -0.00003 0.00000 -0.00059 -0.00058 3.07187 D2 0.30526 -0.00004 0.00000 -0.00154 -0.00154 0.30372 D3 -0.60114 0.00002 0.00000 0.00029 0.00028 -0.60086 D4 2.91486 0.00000 0.00000 -0.00067 -0.00068 2.91418 D5 -1.13052 0.00002 0.00000 0.00026 0.00026 -1.13026 D6 -3.07245 0.00003 0.00000 0.00059 0.00058 -3.07187 D7 0.60114 -0.00002 0.00000 -0.00028 -0.00028 0.60086 D8 1.63667 0.00003 0.00000 0.00122 0.00122 1.63789 D9 -0.30526 0.00004 0.00000 0.00155 0.00154 -0.30372 D10 -2.91486 0.00000 0.00000 0.00068 0.00068 -2.91418 D11 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D12 2.09764 -0.00007 0.00000 -0.00085 -0.00084 2.09680 D13 -2.17094 0.00001 0.00000 0.00027 0.00027 -2.17066 D14 2.17094 -0.00001 0.00000 -0.00028 -0.00027 2.17066 D15 -2.01461 -0.00008 0.00000 -0.00113 -0.00111 -2.01572 D16 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D17 -2.09764 0.00007 0.00000 0.00084 0.00084 -2.09680 D18 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D19 2.01461 0.00008 0.00000 0.00111 0.00111 2.01572 D20 1.13052 -0.00002 0.00000 -0.00026 -0.00026 1.13026 D21 -1.63667 -0.00003 0.00000 -0.00121 -0.00122 -1.63789 D22 -0.60114 0.00002 0.00000 0.00029 0.00028 -0.60086 D23 2.91486 0.00000 0.00000 -0.00067 -0.00068 2.91418 D24 3.07245 -0.00003 0.00000 -0.00059 -0.00058 3.07187 D25 0.30526 -0.00004 0.00000 -0.00154 -0.00154 0.30372 D26 0.60114 -0.00002 0.00000 -0.00028 -0.00028 0.60086 D27 -3.07245 0.00003 0.00000 0.00059 0.00058 -3.07187 D28 -2.91486 0.00000 0.00000 0.00068 0.00068 -2.91418 D29 -0.30526 0.00004 0.00000 0.00155 0.00154 -0.30372 D30 1.13052 -0.00002 0.00000 -0.00026 -0.00026 1.13026 D31 -1.63667 -0.00003 0.00000 -0.00121 -0.00122 -1.63789 D32 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D33 -2.09764 0.00007 0.00000 0.00084 0.00084 -2.09680 D34 2.17094 -0.00001 0.00000 -0.00028 -0.00027 2.17066 D35 -2.17094 0.00001 0.00000 0.00027 0.00027 -2.17066 D36 2.01461 0.00008 0.00000 0.00111 0.00111 2.01572 D37 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D38 2.09764 -0.00007 0.00000 -0.00085 -0.00084 2.09680 D39 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D40 -2.01461 -0.00008 0.00000 -0.00113 -0.00111 -2.01572 D41 -1.13052 0.00002 0.00000 0.00026 0.00026 -1.13026 D42 1.63667 0.00003 0.00000 0.00122 0.00122 1.63789 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.002022 0.001800 NO RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-1.998348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651182 2.714287 -0.054862 2 6 0 -1.394778 1.552664 0.022124 3 6 0 -0.864204 0.384147 0.533289 4 6 0 0.682380 -0.109232 -0.861229 5 6 0 0.613935 0.911860 -1.789085 6 6 0 0.895402 2.220908 -1.449380 7 1 0 -1.074698 3.586404 -0.516803 8 1 0 -2.250625 1.467548 -0.625071 9 1 0 0.014130 0.745062 -2.667147 10 1 0 1.655305 2.414133 -0.715024 11 1 0 0.769789 2.997990 -2.179934 12 1 0 0.071004 2.919545 0.713503 13 1 0 -1.449742 -0.516006 0.518687 14 1 0 -0.155208 0.445128 1.338071 15 1 0 1.429093 -0.060283 -0.090456 16 1 0 0.394745 -1.104421 -1.144444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381387 0.000000 3 C 2.412644 1.381387 0.000000 4 C 3.225039 2.802998 2.140099 0.000000 5 C 2.802998 2.779575 2.802998 1.381387 0.000000 6 C 2.140099 2.802998 3.225039 2.412644 1.381387 7 H 1.073939 2.128143 3.376603 4.106541 3.409307 8 H 2.106589 1.076373 2.106589 3.338341 3.141563 9 H 3.338341 3.141563 3.338341 2.106589 1.076373 10 H 2.417806 3.254001 3.468004 2.708382 2.120115 11 H 2.572076 3.409307 4.106541 3.376603 2.128143 12 H 1.074275 2.120115 2.708382 3.468004 3.254001 13 H 3.376603 2.128143 1.073939 2.572076 3.409307 14 H 2.708382 2.120115 1.074275 2.417806 3.254001 15 H 3.468004 3.254001 2.417806 1.074275 2.120115 16 H 4.106541 3.409307 2.572076 1.073939 2.128143 6 7 8 9 10 6 C 0.000000 7 H 2.572076 0.000000 8 H 3.338341 2.425712 0.000000 9 H 2.106589 3.725956 3.133875 0.000000 10 H 1.074275 2.977655 4.020000 3.047956 0.000000 11 H 1.073939 2.552326 3.725956 2.425712 1.808587 12 H 2.417806 1.808587 3.047956 4.020000 2.192290 13 H 4.106541 4.247666 2.425712 3.725956 4.443993 14 H 3.468004 3.762131 3.047956 4.020000 3.371962 15 H 2.708382 4.443993 4.020000 3.047956 2.562029 16 H 3.376603 4.955505 3.725956 2.425712 3.762131 11 12 13 14 15 11 H 0.000000 12 H 2.977655 0.000000 13 H 4.955505 3.762131 0.000000 14 H 4.443993 2.562029 1.808587 0.000000 15 H 3.762131 3.371962 2.977655 2.192290 0.000000 16 H 4.247666 4.443993 2.552326 2.977655 1.808587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206322 1.070050 0.178359 2 6 0 0.000000 1.389787 -0.413913 3 6 0 -1.206322 1.070050 0.178359 4 6 0 -1.206322 -1.070050 0.178359 5 6 0 0.000000 -1.389787 -0.413913 6 6 0 1.206322 -1.070050 0.178359 7 1 0 2.123833 1.276163 -0.340327 8 1 0 0.000000 1.566938 -1.475608 9 1 0 0.000000 -1.566938 -1.475608 10 1 0 1.281015 -1.096145 1.249717 11 1 0 2.123833 -1.276163 -0.340327 12 1 0 1.281015 1.096145 1.249717 13 1 0 -2.123833 1.276163 -0.340327 14 1 0 -1.281015 1.096145 1.249717 15 1 0 -1.281015 -1.096145 1.249717 16 1 0 -2.123833 -1.276163 -0.340327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352156 3.7585945 2.3802251 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8339739123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602802465 A.U. after 8 cycles Convg = 0.1286D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000039124 0.000067714 -0.000010482 2 6 -0.000018614 0.000000441 -0.000004996 3 6 0.000026514 -0.000070218 0.000024334 4 6 -0.000001660 -0.000061230 0.000049738 5 6 -0.000003730 -0.000004307 -0.000018416 6 6 0.000010950 0.000076702 0.000014922 7 1 -0.000004130 -0.000002234 0.000004675 8 1 0.000000340 0.000001314 0.000005329 9 1 0.000005441 -0.000000313 0.000000729 10 1 -0.000012912 -0.000015420 -0.000015127 11 1 0.000003842 -0.000004777 -0.000002514 12 1 -0.000018810 -0.000013539 -0.000009809 13 1 -0.000003483 0.000004840 0.000002889 14 1 -0.000016630 0.000010308 -0.000015828 15 1 -0.000010732 0.000008426 -0.000021146 16 1 0.000004489 0.000002296 -0.000004299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076702 RMS 0.000024331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052569 RMS 0.000013351 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Eigenvalues --- 0.00583 0.01400 0.01414 0.01711 0.01982 Eigenvalues --- 0.04006 0.04073 0.05261 0.05355 0.05409 Eigenvalues --- 0.06273 0.06420 0.06595 0.06712 0.06740 Eigenvalues --- 0.07780 0.07850 0.08182 0.08280 0.08681 Eigenvalues --- 0.09548 0.09823 0.10295 0.14947 0.14970 Eigenvalues --- 0.15905 0.19253 0.20466 0.34424 0.34436 Eigenvalues --- 0.34436 0.34436 0.34441 0.34441 0.34441 Eigenvalues --- 0.34598 0.35297 0.37339 0.38577 0.40605 Eigenvalues --- 0.42214 0.452451000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D18 D39 D15 D40 D19 1 0.21823 0.21823 0.21513 0.21513 0.21513 D36 D16 D37 D12 D38 1 0.21513 0.21203 0.21203 0.21093 0.21093 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05318 0.00300 0.00000 0.00583 2 R2 0.00410 0.00000 0.00000 0.01400 3 R3 0.00301 0.00000 -0.00001 0.01414 4 R4 -0.05318 -0.00300 -0.00001 0.01711 5 R5 0.00000 0.00000 0.00000 0.01982 6 R6 0.58294 0.00000 0.00000 0.04006 7 R7 -0.00410 0.00000 0.00000 0.04073 8 R8 -0.00301 0.00000 0.00000 0.05261 9 R9 -0.05318 0.00300 0.00000 0.05355 10 R10 -0.00301 0.00000 0.00000 0.05409 11 R11 -0.00410 0.00000 0.00000 0.06273 12 R12 0.05318 -0.00300 0.00000 0.06420 13 R13 0.00000 0.00000 0.00000 0.06595 14 R14 0.00301 0.00000 -0.00002 0.06712 15 R15 0.00410 0.00000 0.00000 0.06740 16 R16 -0.58294 0.00000 -0.00001 0.07780 17 A1 -0.04454 -0.01086 0.00000 0.07850 18 A2 -0.01456 0.00938 0.00000 0.08182 19 A3 -0.02091 -0.00119 0.00000 0.08280 20 A4 0.00000 0.00000 0.00000 0.08681 21 A5 -0.00677 0.00444 0.00002 0.09548 22 A6 0.00677 -0.00444 0.00000 0.09823 23 A7 -0.10993 -0.00877 0.00001 0.10295 24 A8 0.04454 0.01086 0.00000 0.14947 25 A9 0.01456 -0.00938 0.00000 0.14970 26 A10 -0.04304 -0.01012 0.00000 0.15905 27 A11 -0.00038 0.01357 0.00000 0.19253 28 A12 0.02091 0.00119 0.00003 0.20466 29 A13 -0.10993 0.00877 0.00000 0.34424 30 A14 -0.00038 -0.01357 0.00000 0.34436 31 A15 -0.04304 0.01012 0.00000 0.34436 32 A16 0.01456 0.00938 0.00000 0.34436 33 A17 0.04454 -0.01086 0.00000 0.34441 34 A18 0.02091 -0.00119 0.00000 0.34441 35 A19 0.00000 0.00000 0.00000 0.34441 36 A20 0.00677 0.00444 0.00000 0.34598 37 A21 -0.00677 -0.00444 -0.00002 0.35297 38 A22 -0.01456 -0.00938 -0.00004 0.37339 39 A23 -0.04454 0.01086 0.00000 0.38577 40 A24 -0.02091 0.00119 0.00000 0.40605 41 A25 0.10993 0.00877 0.00000 0.42214 42 A26 0.04304 0.01012 0.00011 0.45245 43 A27 0.00038 -0.01357 0.000001000.00000 44 A28 0.10993 -0.00877 0.000001000.00000 45 A29 0.00038 0.01357 0.000001000.00000 46 A30 0.04304 -0.01012 0.000001000.00000 47 D1 0.16514 -0.08364 0.000001000.00000 48 D2 0.16376 -0.08274 0.000001000.00000 49 D3 -0.00577 -0.08944 0.000001000.00000 50 D4 -0.00714 -0.08853 0.000001000.00000 51 D5 0.05548 -0.09723 0.000001000.00000 52 D6 0.16514 -0.08364 0.000001000.00000 53 D7 -0.00577 -0.08944 0.000001000.00000 54 D8 0.05410 -0.09633 0.000001000.00000 55 D9 0.16376 -0.08274 0.000001000.00000 56 D10 -0.00714 -0.08853 0.000001000.00000 57 D11 0.00000 0.20363 0.000001000.00000 58 D12 -0.00322 0.21093 0.000001000.00000 59 D13 0.01297 0.20783 0.000001000.00000 60 D14 -0.01297 0.20783 0.000001000.00000 61 D15 -0.01619 0.21513 0.000001000.00000 62 D16 0.00000 0.21203 0.000001000.00000 63 D17 0.00322 0.21093 0.000001000.00000 64 D18 0.00000 0.21823 0.000001000.00000 65 D19 0.01619 0.21513 0.000001000.00000 66 D20 -0.05548 -0.09723 0.000001000.00000 67 D21 -0.05410 -0.09633 0.000001000.00000 68 D22 0.00577 -0.08944 0.000001000.00000 69 D23 0.00714 -0.08853 0.000001000.00000 70 D24 -0.16514 -0.08364 0.000001000.00000 71 D25 -0.16376 -0.08274 0.000001000.00000 72 D26 0.00577 -0.08944 0.000001000.00000 73 D27 -0.16514 -0.08364 0.000001000.00000 74 D28 0.00714 -0.08853 0.000001000.00000 75 D29 -0.16376 -0.08274 0.000001000.00000 76 D30 0.05548 -0.09723 0.000001000.00000 77 D31 0.05410 -0.09633 0.000001000.00000 78 D32 0.00000 0.20363 0.000001000.00000 79 D33 -0.00322 0.21093 0.000001000.00000 80 D34 0.01297 0.20783 0.000001000.00000 81 D35 -0.01297 0.20783 0.000001000.00000 82 D36 -0.01619 0.21513 0.000001000.00000 83 D37 0.00000 0.21203 0.000001000.00000 84 D38 0.00322 0.21093 0.000001000.00000 85 D39 0.00000 0.21823 0.000001000.00000 86 D40 0.01619 0.21513 0.000001000.00000 87 D41 -0.05548 -0.09723 0.000001000.00000 88 D42 -0.05410 -0.09633 0.000001000.00000 RFO step: Lambda0=5.831736695D-03 Lambda=-6.37029214D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011788 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.62D-04 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00005 0.00000 0.00014 0.00012 2.61056 R2 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R3 2.03009 -0.00002 0.00000 -0.00007 0.00008 2.03017 R4 2.61044 0.00005 0.00000 0.00014 0.00012 2.61056 R5 2.03405 0.00000 0.00000 0.00000 0.00000 2.03405 R6 4.04420 0.00000 0.00000 -0.00027 -0.00025 4.04395 R7 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R8 2.03009 -0.00002 0.00000 -0.00007 0.00008 2.03017 R9 2.61044 0.00005 0.00000 0.00014 0.00012 2.61056 R10 2.03009 -0.00002 0.00000 -0.00007 0.00008 2.03017 R11 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R12 2.61044 0.00005 0.00000 0.00014 0.00012 2.61056 R13 2.03405 0.00000 0.00000 0.00000 0.00000 2.03405 R14 2.03009 -0.00002 0.00000 -0.00007 0.00008 2.03017 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04420 0.00000 0.00000 -0.00027 -0.00025 4.04395 A1 2.08814 0.00000 0.00000 -0.00003 -0.00004 2.08810 A2 2.07451 -0.00001 0.00000 -0.00012 -0.00021 2.07430 A3 2.00160 0.00000 0.00000 0.00004 0.00018 2.00177 A4 2.12374 0.00002 0.00000 0.00010 0.00016 2.12390 A5 2.04992 -0.00001 0.00000 -0.00004 -0.00007 2.04985 A6 2.04992 -0.00001 0.00000 -0.00004 -0.00007 2.04985 A7 1.80438 -0.00001 0.00000 0.00005 0.00005 1.80443 A8 2.08814 0.00000 0.00000 -0.00002 -0.00004 2.08810 A9 2.07451 -0.00001 0.00000 -0.00013 -0.00021 2.07430 A10 1.76392 0.00001 0.00000 0.00010 0.00008 1.76400 A11 1.59509 0.00000 0.00000 0.00007 0.00002 1.59511 A12 2.00160 0.00000 0.00000 0.00004 0.00018 2.00177 A13 1.80438 -0.00001 0.00000 0.00006 0.00005 1.80443 A14 1.59509 0.00000 0.00000 0.00006 0.00002 1.59511 A15 1.76392 0.00001 0.00000 0.00011 0.00008 1.76400 A16 2.07451 -0.00001 0.00000 -0.00012 -0.00021 2.07430 A17 2.08814 0.00000 0.00000 -0.00003 -0.00004 2.08810 A18 2.00160 0.00000 0.00000 0.00004 0.00018 2.00177 A19 2.12374 0.00002 0.00000 0.00010 0.00016 2.12390 A20 2.04992 -0.00001 0.00000 -0.00004 -0.00007 2.04985 A21 2.04992 -0.00001 0.00000 -0.00004 -0.00007 2.04985 A22 2.07451 -0.00001 0.00000 -0.00013 -0.00021 2.07430 A23 2.08814 0.00000 0.00000 -0.00002 -0.00004 2.08810 A24 2.00160 0.00000 0.00000 0.00004 0.00018 2.00177 A25 1.80438 -0.00001 0.00000 0.00006 0.00005 1.80443 A26 1.76392 0.00001 0.00000 0.00011 0.00008 1.76400 A27 1.59509 0.00000 0.00000 0.00006 0.00002 1.59511 A28 1.80438 -0.00001 0.00000 0.00005 0.00005 1.80443 A29 1.59509 0.00000 0.00000 0.00007 0.00002 1.59511 A30 1.76392 0.00001 0.00000 0.00010 0.00008 1.76400 D1 3.07187 0.00000 0.00000 -0.00005 -0.00008 3.07179 D2 0.30372 0.00000 0.00000 -0.00010 -0.00011 0.30361 D3 -0.60086 0.00000 0.00000 -0.00028 -0.00019 -0.60105 D4 2.91418 0.00000 0.00000 -0.00033 -0.00021 2.91396 D5 -1.13026 0.00000 0.00000 0.00013 0.00020 -1.13006 D6 -3.07187 0.00000 0.00000 -0.00002 0.00008 -3.07179 D7 0.60086 0.00000 0.00000 0.00020 0.00019 0.60105 D8 1.63789 0.00000 0.00000 0.00018 0.00023 1.63811 D9 -0.30372 0.00000 0.00000 0.00003 0.00011 -0.30361 D10 -2.91418 0.00000 0.00000 0.00025 0.00021 -2.91396 D11 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D12 2.09680 -0.00001 0.00000 -0.00001 -0.00021 2.09659 D13 -2.17066 0.00000 0.00000 0.00006 -0.00001 -2.17068 D14 2.17066 0.00000 0.00000 0.00013 0.00001 2.17068 D15 -2.01572 -0.00001 0.00000 0.00003 -0.00019 -2.01591 D16 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D17 -2.09680 0.00001 0.00000 0.00020 0.00021 -2.09659 D18 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 D19 2.01572 0.00001 0.00000 0.00016 0.00019 2.01591 D20 1.13026 0.00000 0.00000 -0.00022 -0.00020 1.13006 D21 -1.63789 0.00000 0.00000 -0.00026 -0.00023 -1.63811 D22 -0.60086 0.00000 0.00000 -0.00028 -0.00019 -0.60105 D23 2.91418 0.00000 0.00000 -0.00033 -0.00021 2.91396 D24 3.07187 0.00000 0.00000 -0.00005 -0.00008 3.07179 D25 0.30372 0.00000 0.00000 -0.00010 -0.00011 0.30361 D26 0.60086 0.00000 0.00000 0.00020 0.00019 0.60105 D27 -3.07187 0.00000 0.00000 -0.00002 0.00008 -3.07179 D28 -2.91418 0.00000 0.00000 0.00025 0.00021 -2.91396 D29 -0.30372 0.00000 0.00000 0.00003 0.00011 -0.30361 D30 1.13026 0.00000 0.00000 -0.00022 -0.00020 1.13006 D31 -1.63789 0.00000 0.00000 -0.00026 -0.00023 -1.63811 D32 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D33 -2.09680 0.00001 0.00000 0.00020 0.00021 -2.09659 D34 2.17066 0.00000 0.00000 0.00013 0.00001 2.17068 D35 -2.17066 0.00000 0.00000 0.00006 -0.00001 -2.17068 D36 2.01572 0.00001 0.00000 0.00016 0.00019 2.01591 D37 0.00000 0.00000 0.00000 0.00009 0.00000 0.00000 D38 2.09680 -0.00001 0.00000 -0.00001 -0.00021 2.09659 D39 0.00000 0.00000 0.00000 0.00010 0.00000 0.00000 D40 -2.01572 -0.00001 0.00000 0.00003 -0.00019 -2.01591 D41 -1.13026 0.00000 0.00000 0.00013 0.00020 -1.13006 D42 1.63789 0.00000 0.00000 0.00018 0.00023 1.63811 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-2.362366D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 1.5481 3.362 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 1.3335 1.5042 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1401 3.362 1.5481 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6415 121.8701 112.9109 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8606 121.6516 113.0432 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6832 116.4778 106.6602 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6815 125.2867 125.2867 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4516 118.9817 115.727 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4516 115.727 118.9817 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3831 100.0 61.0373 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6415 112.9109 121.8701 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8606 113.0432 121.6516 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.065 111.4156 98.032 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3919 112.9151 111.9564 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6832 106.6602 116.4778 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3831 100.0 61.0373 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3919 112.9151 111.9564 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.065 111.4156 98.032 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8606 113.0432 121.6516 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6415 112.9109 121.8701 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6832 106.6602 116.4778 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6815 125.2867 125.2867 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4516 115.727 118.9817 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4516 118.9817 115.727 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8606 121.6516 113.0432 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6415 121.8701 112.9109 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6832 116.4778 106.6602 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3831 61.0373 100.0 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.065 98.032 111.4156 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3919 111.9564 112.9151 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3831 61.0373 100.0 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3919 111.9564 112.9151 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.065 98.032 111.4156 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0051 179.5643 -122.9789 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4018 0.3843 57.8173 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4267 -0.7138 -1.7798 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.97 -179.8938 179.0164 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7592 -118.5288 -98.5421 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0051 122.9789 -179.5643 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4267 1.7798 0.7138 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8441 60.675 80.638 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4018 -57.8173 -0.3843 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.97 -179.0164 179.8938 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1378 120.4014 115.0584 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3699 -119.5893 -122.0966 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3699 119.5893 122.0966 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4922 -120.0093 -122.845 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1378 -120.4014 -115.0584 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4922 120.0093 122.845 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7592 118.5288 98.5421 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8441 -60.675 -80.638 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4267 -1.7798 -0.7138 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.97 179.0164 -179.8938 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0051 -122.9789 179.5643 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4018 57.8173 0.3843 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4267 0.7138 1.7798 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0051 -179.5643 122.9789 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.97 179.8938 -179.0164 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4018 -0.3843 -57.8173 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7592 98.5421 118.5288 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8441 -80.638 -60.675 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1378 -115.0584 -120.4014 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3699 122.0966 119.5893 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3699 -122.0966 -119.5893 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4922 122.845 120.0093 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1378 115.0584 120.4014 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4922 -122.845 -120.0093 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7592 -98.5421 -118.5288 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 93.8441 80.638 60.675 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651182 2.714287 -0.054862 2 6 0 -1.394778 1.552664 0.022124 3 6 0 -0.864204 0.384147 0.533289 4 6 0 0.682380 -0.109232 -0.861229 5 6 0 0.613935 0.911860 -1.789085 6 6 0 0.895402 2.220908 -1.449380 7 1 0 -1.074698 3.586404 -0.516803 8 1 0 -2.250625 1.467548 -0.625071 9 1 0 0.014130 0.745062 -2.667147 10 1 0 1.655305 2.414133 -0.715024 11 1 0 0.769789 2.997990 -2.179934 12 1 0 0.071004 2.919545 0.713503 13 1 0 -1.449742 -0.516006 0.518687 14 1 0 -0.155208 0.445128 1.338071 15 1 0 1.429093 -0.060283 -0.090456 16 1 0 0.394745 -1.104421 -1.144444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381387 0.000000 3 C 2.412644 1.381387 0.000000 4 C 3.225039 2.802998 2.140099 0.000000 5 C 2.802998 2.779575 2.802998 1.381387 0.000000 6 C 2.140099 2.802998 3.225039 2.412644 1.381387 7 H 1.073939 2.128143 3.376603 4.106541 3.409307 8 H 2.106589 1.076373 2.106589 3.338341 3.141563 9 H 3.338341 3.141563 3.338341 2.106589 1.076373 10 H 2.417806 3.254001 3.468004 2.708382 2.120115 11 H 2.572076 3.409307 4.106541 3.376603 2.128143 12 H 1.074275 2.120115 2.708382 3.468004 3.254001 13 H 3.376603 2.128143 1.073939 2.572076 3.409307 14 H 2.708382 2.120115 1.074275 2.417806 3.254001 15 H 3.468004 3.254001 2.417806 1.074275 2.120115 16 H 4.106541 3.409307 2.572076 1.073939 2.128143 6 7 8 9 10 6 C 0.000000 7 H 2.572076 0.000000 8 H 3.338341 2.425712 0.000000 9 H 2.106589 3.725956 3.133875 0.000000 10 H 1.074275 2.977655 4.020000 3.047956 0.000000 11 H 1.073939 2.552326 3.725956 2.425712 1.808587 12 H 2.417806 1.808587 3.047956 4.020000 2.192290 13 H 4.106541 4.247666 2.425712 3.725956 4.443993 14 H 3.468004 3.762131 3.047956 4.020000 3.371962 15 H 2.708382 4.443993 4.020000 3.047956 2.562029 16 H 3.376603 4.955505 3.725956 2.425712 3.762131 11 12 13 14 15 11 H 0.000000 12 H 2.977655 0.000000 13 H 4.955505 3.762131 0.000000 14 H 4.443993 2.562029 1.808587 0.000000 15 H 3.762131 3.371962 2.977655 2.192290 0.000000 16 H 4.247666 4.443993 2.552326 2.977655 1.808587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206322 1.070050 0.178359 2 6 0 0.000000 1.389787 -0.413913 3 6 0 -1.206322 1.070050 0.178359 4 6 0 -1.206322 -1.070050 0.178359 5 6 0 0.000000 -1.389787 -0.413913 6 6 0 1.206322 -1.070050 0.178359 7 1 0 2.123833 1.276163 -0.340327 8 1 0 0.000000 1.566938 -1.475608 9 1 0 0.000000 -1.566938 -1.475608 10 1 0 1.281015 -1.096145 1.249717 11 1 0 2.123833 -1.276163 -0.340327 12 1 0 1.281015 1.096145 1.249717 13 1 0 -2.123833 1.276163 -0.340327 14 1 0 -1.281015 1.096145 1.249717 15 1 0 -1.281015 -1.096145 1.249717 16 1 0 -2.123833 -1.276163 -0.340327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352156 3.7585945 2.3802251 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09240 -1.03912 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54064 -0.52287 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47662 -0.31345 -0.29218 Alpha virt. eigenvalues -- 0.14566 0.17065 0.26438 0.28740 0.30575 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37640 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43030 0.48106 0.53556 Alpha virt. eigenvalues -- 0.59317 0.63307 0.84106 0.87174 0.96817 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00484 1.01015 1.07040 Alpha virt. eigenvalues -- 1.08306 1.09475 1.12982 1.16182 1.18649 Alpha virt. eigenvalues -- 1.25694 1.25786 1.31750 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36834 1.37296 1.37360 1.40832 1.41336 Alpha virt. eigenvalues -- 1.43862 1.46683 1.47396 1.61227 1.78586 Alpha virt. eigenvalues -- 1.84855 1.86653 1.97389 2.11069 2.63463 Alpha virt. eigenvalues -- 2.69573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342103 0.439228 -0.105837 -0.020018 -0.032985 0.081188 2 C 0.439228 5.281975 0.439228 -0.032985 -0.086024 -0.032985 3 C -0.105837 0.439228 5.342103 0.081188 -0.032985 -0.020018 4 C -0.020018 -0.032985 0.081188 5.342103 0.439228 -0.105837 5 C -0.032985 -0.086024 -0.032985 0.439228 5.281975 0.439228 6 C 0.081188 -0.032985 -0.020018 -0.105837 0.439228 5.342103 7 H 0.392460 -0.044232 0.003248 0.000120 0.000417 -0.009493 8 H -0.043467 0.407762 -0.043467 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043467 0.407762 -0.043467 10 H -0.016277 -0.000075 0.000333 0.000909 -0.054297 0.395191 11 H -0.009493 0.000417 0.000120 0.003248 -0.044232 0.392460 12 H 0.395191 -0.054297 0.000909 0.000333 -0.000075 -0.016277 13 H 0.003248 -0.044232 0.392460 -0.009493 0.000417 0.000120 14 H 0.000909 -0.054297 0.395191 -0.016277 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016277 0.395191 -0.054297 0.000909 16 H 0.000120 0.000417 -0.009493 0.392460 -0.044232 0.003248 7 8 9 10 11 12 1 C 0.392460 -0.043467 0.000474 -0.016277 -0.009493 0.395191 2 C -0.044232 0.407762 -0.000293 -0.000075 0.000417 -0.054297 3 C 0.003248 -0.043467 0.000474 0.000333 0.000120 0.000909 4 C 0.000120 0.000474 -0.043467 0.000909 0.003248 0.000333 5 C 0.000417 -0.000293 0.407762 -0.054297 -0.044232 -0.000075 6 C -0.009493 0.000474 -0.043467 0.395191 0.392460 -0.016277 7 H 0.468347 -0.002370 -0.000007 0.000226 -0.000081 -0.023487 8 H -0.002370 0.469727 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469727 0.002373 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477426 -0.023487 -0.001574 11 H -0.000081 -0.000007 -0.002370 -0.023487 0.468347 0.000226 12 H -0.023487 0.002373 -0.000006 -0.001574 0.000226 0.477426 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000909 0.000333 0.000120 2 C -0.044232 -0.054297 -0.000075 0.000417 3 C 0.392460 0.395191 -0.016277 -0.009493 4 C -0.009493 -0.016277 0.395191 0.392460 5 C 0.000417 -0.000075 -0.054297 -0.044232 6 C 0.000120 0.000333 0.000909 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468347 -0.023487 0.000226 -0.000081 14 H -0.023487 0.477426 -0.001574 0.000226 15 H 0.000226 -0.001574 0.477426 -0.023487 16 H -0.000081 0.000226 -0.023487 0.468347 Mulliken atomic charges: 1 1 C -0.427177 2 C -0.219532 3 C -0.427177 4 C -0.427177 5 C -0.219532 6 C -0.427177 7 H 0.214944 8 H 0.208767 9 H 0.208767 10 H 0.217616 11 H 0.214944 12 H 0.217616 13 H 0.214944 14 H 0.217616 15 H 0.217616 16 H 0.214944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005383 2 C -0.010765 3 C 0.005383 4 C 0.005383 5 C -0.010765 6 C 0.005383 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.7909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7151 YY= -44.8239 ZZ= -36.1425 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1787 YY= -5.9301 ZZ= 2.7514 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4122 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4197 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2473 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7558 YYYY= -435.1937 ZZZZ= -89.1413 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4757 XXZZ= -68.2267 YYZZ= -76.0006 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288339739123D+02 E-N=-9.960137622094D+02 KE= 2.312138955078D+02 Symmetry A1 KE= 7.439070409711D+01 Symmetry A2 KE= 3.974688092097D+01 Symmetry B1 KE= 4.104616185897D+01 Symmetry B2 KE= 7.603014863070D+01 1|1|UNPC-CH-LAPTOP-21|FTS|RHF|3-21G|C6H10|JDP07|12-Dec-2009|0||# opt=q st2 freq hf/3-21g geom=connectivity||boat||0,1|C,-0.6511815971,2.71428 7231,-0.0548617753|C,-1.3947779742,1.5526641907,0.0221238312|C,-0.8642 038198,0.3841473315,0.5332890291|C,0.6823796902,-0.1092322707,-0.86122 88965|C,0.6139347985,0.9118595382,-1.7890851665|C,0.895401913,2.220907 6287,-1.449379701|H,-1.0746982747,3.5864042176,-0.5168029649|H,-2.2506 248456,1.4675475121,-0.6250710192|H,0.0141298921,0.7450622506,-2.66714 70264|H,1.6553049503,2.4141330443,-0.7150236049|H,0.7697889876,2.99798 95696,-2.1799336876|H,0.071004393,2.9195448592,0.713502894|H,-1.449742 0725,-0.51600588,0.5186867066|H,-0.1552076376,0.4451284741,1.338070538 1|H,1.4290929197,-0.0602833409,-0.0904559608|H,0.3947451897,-1.1044205 28,-1.1444440162||Version=IA32W-G09RevA.02|State=1-A1|HF=-231.6028025| RMSD=1.286e-009|RMSF=2.433e-005|Dipole=0.0426964,0.007389,0.0447381|Qu adrupole=-1.3227872,1.998893,-0.6761058,1.1024314,3.0325577,-1.0444137 |PG=C02V [SGV(C2H2),X(C4H8)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 17:00:19 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; 1/5=1,10=4,18=20,30=1/3; 99//99; ---- boat ---- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\jdp07\Desktop\boatfchk.chk Charge = 0 Multiplicity = 1 C,0,-0.6511815971,2.714287231,-0.0548617753 C,0,-1.3947779742,1.5526641907,0.0221238312 C,0,-0.8642038198,0.3841473315,0.5332890291 C,0,0.6823796902,-0.1092322707,-0.8612288965 C,0,0.6139347985,0.9118595382,-1.7890851665 C,0,0.895401913,2.2209076287,-1.449379701 H,0,-1.0746982747,3.5864042176,-0.5168029649 H,0,-2.2506248456,1.4675475121,-0.6250710192 H,0,0.0141298921,0.7450622506,-2.6671470264 H,0,1.6553049503,2.4141330443,-0.7150236049 H,0,0.7697889876,2.9979895696,-2.1799336876 H,0,0.071004393,2.9195448592,0.713502894 H,0,-1.4497420725,-0.51600588,0.5186867066 H,0,-0.1552076376,0.4451284741,1.3380705381 H,0,1.4290929197,-0.0602833409,-0.0904559608 H,0,0.3947451897,-1.104420528,-1.1444440162 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1401 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3814 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,10) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.6415 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.8606 calculate D2E/DX2 analytically ! ! A3 A(7,1,12) 114.6832 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6815 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4516 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.4516 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3831 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6415 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 118.8606 calculate D2E/DX2 analytically ! ! A10 A(4,3,13) 101.065 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 91.3919 calculate D2E/DX2 analytically ! ! A12 A(13,3,14) 114.6832 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3831 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 91.3919 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 101.065 calculate D2E/DX2 analytically ! ! A16 A(5,4,15) 118.8606 calculate D2E/DX2 analytically ! ! A17 A(5,4,16) 119.6415 calculate D2E/DX2 analytically ! ! A18 A(15,4,16) 114.6832 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6815 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 117.4516 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 117.4516 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 118.8606 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 119.6415 calculate D2E/DX2 analytically ! ! A24 A(10,6,11) 114.6832 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3831 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 101.065 calculate D2E/DX2 analytically ! ! A27 A(6,1,12) 91.3919 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3831 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 91.3919 calculate D2E/DX2 analytically ! ! A30 A(1,6,11) 101.065 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 176.0051 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,8) 17.4018 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -34.4267 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,8) 166.97 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7592 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -176.0051 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,14) 34.4267 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,4) 93.8441 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,13) -17.4018 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,14) -166.97 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,15) 120.1378 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,16) -124.3699 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,5) 124.3699 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,15) -115.4922 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) -120.1378 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,16) 115.4922 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7592 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,9) -93.8441 calculate D2E/DX2 analytically ! ! D22 D(15,4,5,6) -34.4267 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,9) 166.97 calculate D2E/DX2 analytically ! ! D24 D(16,4,5,6) 176.0051 calculate D2E/DX2 analytically ! ! D25 D(16,4,5,9) 17.4018 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 34.4267 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) -176.0051 calculate D2E/DX2 analytically ! ! D28 D(9,5,6,10) -166.97 calculate D2E/DX2 analytically ! ! D29 D(9,5,6,11) -17.4018 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7592 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,8) -93.8441 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,10) -120.1378 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,11) 124.3699 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) -124.3699 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,10) 115.4922 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,1,6,5) 120.1378 calculate D2E/DX2 analytically ! ! D39 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D40 D(12,1,6,11) -115.4922 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7592 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 93.8441 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.651182 2.714287 -0.054862 2 6 0 -1.394778 1.552664 0.022124 3 6 0 -0.864204 0.384147 0.533289 4 6 0 0.682380 -0.109232 -0.861229 5 6 0 0.613935 0.911860 -1.789085 6 6 0 0.895402 2.220908 -1.449380 7 1 0 -1.074698 3.586404 -0.516803 8 1 0 -2.250625 1.467548 -0.625071 9 1 0 0.014130 0.745062 -2.667147 10 1 0 1.655305 2.414133 -0.715024 11 1 0 0.769789 2.997990 -2.179934 12 1 0 0.071004 2.919545 0.713503 13 1 0 -1.449742 -0.516006 0.518687 14 1 0 -0.155208 0.445128 1.338071 15 1 0 1.429093 -0.060283 -0.090456 16 1 0 0.394745 -1.104421 -1.144444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381387 0.000000 3 C 2.412644 1.381387 0.000000 4 C 3.225039 2.802998 2.140099 0.000000 5 C 2.802998 2.779575 2.802998 1.381387 0.000000 6 C 2.140099 2.802998 3.225039 2.412644 1.381387 7 H 1.073939 2.128143 3.376603 4.106541 3.409307 8 H 2.106589 1.076373 2.106589 3.338341 3.141563 9 H 3.338341 3.141563 3.338341 2.106589 1.076373 10 H 2.417806 3.254001 3.468004 2.708382 2.120115 11 H 2.572076 3.409307 4.106541 3.376603 2.128143 12 H 1.074275 2.120115 2.708382 3.468004 3.254001 13 H 3.376603 2.128143 1.073939 2.572076 3.409307 14 H 2.708382 2.120115 1.074275 2.417806 3.254001 15 H 3.468004 3.254001 2.417806 1.074275 2.120115 16 H 4.106541 3.409307 2.572076 1.073939 2.128143 6 7 8 9 10 6 C 0.000000 7 H 2.572076 0.000000 8 H 3.338341 2.425712 0.000000 9 H 2.106589 3.725956 3.133875 0.000000 10 H 1.074275 2.977655 4.020000 3.047956 0.000000 11 H 1.073939 2.552326 3.725956 2.425712 1.808587 12 H 2.417806 1.808587 3.047956 4.020000 2.192290 13 H 4.106541 4.247666 2.425712 3.725956 4.443993 14 H 3.468004 3.762131 3.047956 4.020000 3.371962 15 H 2.708382 4.443993 4.020000 3.047956 2.562029 16 H 3.376603 4.955505 3.725956 2.425712 3.762131 11 12 13 14 15 11 H 0.000000 12 H 2.977655 0.000000 13 H 4.955505 3.762131 0.000000 14 H 4.443993 2.562029 1.808587 0.000000 15 H 3.762131 3.371962 2.977655 2.192290 0.000000 16 H 4.247666 4.443993 2.552326 2.977655 1.808587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206322 1.070050 0.178359 2 6 0 0.000000 1.389787 -0.413913 3 6 0 -1.206322 1.070050 0.178359 4 6 0 -1.206322 -1.070050 0.178359 5 6 0 0.000000 -1.389787 -0.413913 6 6 0 1.206322 -1.070050 0.178359 7 1 0 2.123833 1.276163 -0.340327 8 1 0 0.000000 1.566938 -1.475608 9 1 0 0.000000 -1.566938 -1.475608 10 1 0 1.281015 -1.096145 1.249717 11 1 0 2.123833 -1.276163 -0.340327 12 1 0 1.281015 1.096145 1.249717 13 1 0 -2.123833 1.276163 -0.340327 14 1 0 -1.281015 1.096145 1.249717 15 1 0 -1.281015 -1.096145 1.249717 16 1 0 -2.123833 -1.276163 -0.340327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352156 3.7585945 2.3802251 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8339739123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Initial guess read from the checkpoint file: C:\Documents and Settings\jdp07\De sktop\boatfchk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687369. SCF Done: E(RHF) = -231.602802465 A.U. after 1 cycles Convg = 0.2615D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652396. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-13 3.04D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652588. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.60D-02 1.40D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.85D-03 3.64D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.28D-04 3.31D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-06 2.83D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.36D-08 2.82D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.62D-10 2.36D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-12 2.68D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.48D-14 2.31D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09240 -1.03912 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62741 -0.61204 Alpha occ. eigenvalues -- -0.56350 -0.54064 -0.52287 -0.50443 -0.48521 Alpha occ. eigenvalues -- -0.47662 -0.31345 -0.29218 Alpha virt. eigenvalues -- 0.14566 0.17065 0.26438 0.28740 0.30575 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35699 0.37640 0.38688 Alpha virt. eigenvalues -- 0.38924 0.42534 0.43030 0.48106 0.53556 Alpha virt. eigenvalues -- 0.59317 0.63307 0.84106 0.87174 0.96817 Alpha virt. eigenvalues -- 0.96900 0.98631 1.00484 1.01015 1.07040 Alpha virt. eigenvalues -- 1.08306 1.09475 1.12982 1.16182 1.18649 Alpha virt. eigenvalues -- 1.25694 1.25786 1.31750 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36834 1.37296 1.37360 1.40832 1.41336 Alpha virt. eigenvalues -- 1.43862 1.46683 1.47396 1.61227 1.78586 Alpha virt. eigenvalues -- 1.84855 1.86653 1.97389 2.11069 2.63463 Alpha virt. eigenvalues -- 2.69573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342103 0.439228 -0.105837 -0.020018 -0.032985 0.081188 2 C 0.439228 5.281975 0.439228 -0.032985 -0.086024 -0.032985 3 C -0.105837 0.439228 5.342103 0.081188 -0.032985 -0.020018 4 C -0.020018 -0.032985 0.081188 5.342103 0.439228 -0.105837 5 C -0.032985 -0.086024 -0.032985 0.439228 5.281975 0.439228 6 C 0.081188 -0.032985 -0.020018 -0.105837 0.439228 5.342103 7 H 0.392460 -0.044232 0.003248 0.000120 0.000417 -0.009493 8 H -0.043467 0.407762 -0.043467 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043467 0.407762 -0.043467 10 H -0.016277 -0.000075 0.000333 0.000909 -0.054297 0.395191 11 H -0.009493 0.000417 0.000120 0.003248 -0.044232 0.392460 12 H 0.395191 -0.054297 0.000909 0.000333 -0.000075 -0.016277 13 H 0.003248 -0.044232 0.392460 -0.009493 0.000417 0.000120 14 H 0.000909 -0.054297 0.395191 -0.016277 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016277 0.395191 -0.054297 0.000909 16 H 0.000120 0.000417 -0.009493 0.392460 -0.044232 0.003248 7 8 9 10 11 12 1 C 0.392460 -0.043467 0.000474 -0.016277 -0.009493 0.395191 2 C -0.044232 0.407762 -0.000293 -0.000075 0.000417 -0.054297 3 C 0.003248 -0.043467 0.000474 0.000333 0.000120 0.000909 4 C 0.000120 0.000474 -0.043467 0.000909 0.003248 0.000333 5 C 0.000417 -0.000293 0.407762 -0.054297 -0.044232 -0.000075 6 C -0.009493 0.000474 -0.043467 0.395191 0.392460 -0.016277 7 H 0.468347 -0.002370 -0.000007 0.000226 -0.000081 -0.023487 8 H -0.002370 0.469727 0.000042 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000042 0.469727 0.002373 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002373 0.477426 -0.023487 -0.001574 11 H -0.000081 -0.000007 -0.002370 -0.023487 0.468347 0.000226 12 H -0.023487 0.002373 -0.000006 -0.001574 0.000226 0.477426 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002373 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003248 0.000909 0.000333 0.000120 2 C -0.044232 -0.054297 -0.000075 0.000417 3 C 0.392460 0.395191 -0.016277 -0.009493 4 C -0.009493 -0.016277 0.395191 0.392460 5 C 0.000417 -0.000075 -0.054297 -0.044232 6 C 0.000120 0.000333 0.000909 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002373 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468347 -0.023487 0.000226 -0.000081 14 H -0.023487 0.477426 -0.001574 0.000226 15 H 0.000226 -0.001574 0.477426 -0.023487 16 H -0.000081 0.000226 -0.023487 0.468347 Mulliken atomic charges: 1 1 C -0.427177 2 C -0.219532 3 C -0.427177 4 C -0.427177 5 C -0.219532 6 C -0.427177 7 H 0.214944 8 H 0.208767 9 H 0.208767 10 H 0.217616 11 H 0.214944 12 H 0.217616 13 H 0.214944 14 H 0.217616 15 H 0.217616 16 H 0.214944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005383 2 C -0.010765 3 C 0.005383 4 C 0.005383 5 C -0.010765 6 C 0.005383 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064374 2 C -0.168831 3 C 0.064374 4 C 0.064374 5 C -0.168831 6 C 0.064374 7 H 0.004908 8 H 0.022897 9 H 0.022897 10 H 0.003685 11 H 0.004908 12 H 0.003685 13 H 0.004908 14 H 0.003685 15 H 0.003685 16 H 0.004908 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072967 2 C -0.145933 3 C 0.072967 4 C 0.072967 5 C -0.145933 6 C 0.072967 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7151 YY= -44.8239 ZZ= -36.1425 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1787 YY= -5.9301 ZZ= 2.7514 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4122 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4197 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2473 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7558 YYYY= -435.1937 ZZZZ= -89.1413 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4757 XXZZ= -68.2267 YYZZ= -76.0006 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288339739123D+02 E-N=-9.960137622166D+02 KE= 2.312138955129D+02 Symmetry A1 KE= 7.439070410155D+01 Symmetry A2 KE= 3.974688091785D+01 Symmetry B1 KE= 4.104616186015D+01 Symmetry B2 KE= 7.603014863335D+01 Exact polarizability: 74.237 0.000 63.750 0.000 0.000 50.336 Approx polarizability: 74.157 0.000 59.557 0.000 0.000 47.597 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.7908 -4.5091 -4.0778 -0.0049 -0.0004 0.0007 Low frequencies --- 2.9757 155.2511 381.9789 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1562411 6.2435332 0.3270629 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.5210583 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 B1 A2 A1 Frequencies -- -839.7908 155.2511 381.9789 Red. masses -- 8.4562 2.2252 5.3936 Frc consts -- 3.5137 0.0316 0.4637 IR Inten -- 1.6148 0.0000 0.0610 Raman Activ -- 27.0002 0.1941 42.1610 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.40 -0.03 -0.04 -0.01 0.16 0.01 0.29 0.00 2 6 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.40 0.03 -0.04 0.01 -0.16 -0.01 0.29 0.00 4 6 -0.06 0.40 0.03 0.04 0.01 0.16 -0.01 -0.29 0.00 5 6 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.40 -0.03 0.04 -0.01 -0.16 0.01 -0.29 0.00 7 1 0.01 0.02 -0.03 0.04 0.05 0.33 0.02 0.28 0.01 8 1 0.05 0.00 0.00 0.19 0.00 0.00 0.00 0.36 0.03 9 1 0.05 0.00 0.00 -0.19 0.00 0.00 0.00 -0.36 0.03 10 1 -0.06 0.27 -0.03 0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 0.01 -0.02 -0.03 -0.04 0.05 -0.33 0.02 -0.28 0.01 12 1 -0.06 -0.27 -0.03 -0.22 -0.12 0.17 0.00 0.08 0.00 13 1 0.01 -0.02 0.03 0.04 -0.05 -0.33 -0.02 0.28 0.01 14 1 -0.06 0.27 0.03 -0.22 0.12 -0.17 0.00 0.08 0.00 15 1 -0.06 -0.27 0.03 0.22 0.12 0.17 0.00 -0.08 0.00 16 1 0.01 0.02 0.03 -0.04 -0.05 0.33 -0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.1918 441.8227 459.2484 Red. masses -- 4.5461 2.1414 2.1546 Frc consts -- 0.4183 0.2463 0.2677 IR Inten -- 0.0000 12.2053 0.0034 Raman Activ -- 21.0894 18.1892 1.7963 Depolar (P) -- 0.7500 0.7500 0.1165 Depolar (U) -- 0.8571 0.8571 0.2087 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 -0.07 -0.05 4 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 7 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.14 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 11 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.14 12 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 13 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.14 14 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 15 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 16 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.14 7 8 9 B2 A1 A1 Frequencies -- 459.8533 494.2369 858.5090 Red. masses -- 1.7181 1.8143 1.4367 Frc consts -- 0.2141 0.2611 0.6239 IR Inten -- 2.7762 0.0412 0.1257 Raman Activ -- 0.6411 8.1932 5.1409 Depolar (P) -- 0.7500 0.1988 0.7302 Depolar (U) -- 0.8571 0.3317 0.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.03 0.09 0.05 -0.02 -0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 -0.10 0.08 0.00 0.13 0.00 3 6 -0.09 0.01 -0.03 -0.09 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.01 0.03 -0.09 -0.05 -0.02 0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 0.10 0.08 0.00 -0.13 0.00 6 6 -0.09 0.01 0.03 0.09 -0.05 -0.02 -0.03 0.00 0.01 7 1 -0.04 -0.03 -0.28 -0.03 -0.01 -0.25 -0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 -0.31 0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 0.31 0.04 0.00 0.23 -0.07 10 1 -0.36 0.09 0.05 0.32 -0.12 -0.04 0.08 -0.21 0.00 11 1 0.04 -0.03 0.28 -0.03 0.01 -0.25 -0.03 0.38 -0.13 12 1 0.36 0.09 -0.05 0.32 0.12 -0.04 0.08 0.21 0.00 13 1 0.04 -0.03 -0.28 0.03 -0.01 -0.25 0.03 -0.38 -0.13 14 1 -0.36 0.09 -0.05 -0.32 0.12 -0.04 -0.08 0.21 0.00 15 1 0.36 0.09 0.05 -0.32 -0.12 -0.04 -0.08 -0.21 0.00 16 1 -0.04 -0.03 0.28 0.03 0.01 -0.25 0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 865.5299 872.1012 886.1280 Red. masses -- 1.2601 1.4576 1.0881 Frc consts -- 0.5562 0.6532 0.5034 IR Inten -- 15.8872 71.7460 7.3955 Raman Activ -- 1.1358 6.2518 0.6265 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.02 -0.02 0.01 0.03 2 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.03 0.03 -0.03 0.02 -0.02 -0.01 -0.03 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 5 6 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 0.00 6 6 -0.03 0.04 -0.03 0.03 -0.03 -0.02 -0.02 -0.01 0.03 7 1 0.06 -0.29 0.04 0.01 -0.38 -0.04 -0.07 -0.37 -0.20 8 1 0.06 0.00 0.00 0.00 -0.39 -0.09 0.09 0.00 0.00 9 1 0.06 0.00 0.00 0.00 -0.39 0.09 0.09 0.00 0.00 10 1 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.18 0.02 11 1 0.06 0.29 0.04 -0.01 -0.38 0.04 -0.07 0.37 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.18 0.02 13 1 0.06 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.02 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.02 16 1 0.06 -0.29 -0.04 0.01 -0.38 0.04 -0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.2833 1085.2728 1105.9572 Red. masses -- 1.2293 1.0424 1.8267 Frc consts -- 0.6974 0.7233 1.3164 IR Inten -- 0.0000 0.0000 2.6527 Raman Activ -- 0.7800 3.8289 7.1148 Depolar (P) -- 0.7500 0.7500 0.0485 Depolar (U) -- 0.8571 0.8571 0.0926 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 -0.11 0.04 0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.02 3 6 0.03 0.00 0.07 -0.01 0.01 -0.02 0.11 0.04 0.01 4 6 -0.03 0.00 -0.07 0.01 0.01 0.02 0.11 -0.04 0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.11 0.02 6 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 -0.11 -0.04 0.01 7 1 0.11 0.27 0.19 -0.15 0.25 -0.14 -0.20 -0.18 -0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 0.41 0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 -0.41 0.11 10 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 0.07 0.09 -0.01 11 1 -0.11 0.27 -0.19 0.15 0.25 0.14 -0.20 0.18 -0.23 12 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 0.07 -0.09 -0.01 13 1 0.11 -0.27 -0.19 -0.15 -0.25 0.14 0.20 -0.18 -0.23 14 1 -0.20 0.27 0.04 0.26 0.24 -0.01 -0.07 -0.09 -0.01 15 1 0.20 0.27 -0.04 -0.26 0.24 0.01 -0.07 0.09 -0.01 16 1 -0.11 -0.27 0.19 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.3418 1131.2613 1160.7586 Red. masses -- 1.0767 1.9123 1.2595 Frc consts -- 0.7948 1.4419 0.9999 IR Inten -- 0.2048 26.5332 0.1527 Raman Activ -- 0.0001 0.1135 19.3223 Depolar (P) -- 0.7500 0.7500 0.3194 Depolar (U) -- 0.8571 0.8571 0.4841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.14 0.01 -0.01 -0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.03 0.02 3 6 -0.02 0.01 -0.03 -0.14 0.01 -0.01 0.06 -0.03 0.00 4 6 -0.02 -0.01 -0.03 0.14 0.01 0.01 0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.03 0.03 0.00 -0.03 0.02 6 6 -0.02 0.01 0.03 -0.14 0.01 0.01 -0.06 0.03 0.00 7 1 -0.17 0.19 -0.15 0.32 -0.05 0.27 -0.20 0.36 -0.10 8 1 0.26 0.00 0.00 0.00 -0.18 -0.07 0.00 -0.13 0.00 9 1 0.26 0.00 0.00 0.00 -0.18 0.07 0.00 0.13 0.00 10 1 0.25 0.25 0.01 0.08 -0.17 -0.01 0.03 -0.24 -0.01 11 1 -0.17 -0.19 -0.15 -0.32 -0.05 -0.27 -0.20 -0.36 -0.10 12 1 0.25 -0.25 0.01 -0.08 -0.17 0.01 0.03 0.24 -0.01 13 1 -0.17 -0.19 0.15 -0.32 -0.05 0.27 0.20 0.36 -0.10 14 1 0.25 0.25 -0.01 0.08 -0.17 0.01 -0.03 0.24 -0.01 15 1 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 -0.01 16 1 -0.17 0.19 0.15 0.32 -0.05 -0.27 0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.6117 1188.3087 1198.2060 Red. masses -- 1.2211 1.2191 1.2364 Frc consts -- 0.9725 1.0142 1.0459 IR Inten -- 31.4661 0.0000 0.0000 Raman Activ -- 2.9766 5.4302 6.9398 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2618 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 0.04 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 0.01 0.00 0.00 3 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 0.01 0.07 0.00 4 6 0.02 0.03 -0.03 -0.04 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 -0.01 0.00 0.00 6 6 -0.02 0.03 -0.03 0.04 0.02 0.02 -0.01 -0.07 0.00 7 1 0.07 -0.35 -0.02 0.06 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.03 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.03 -0.02 0.00 0.00 10 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 0.02 0.36 0.00 11 1 -0.07 -0.35 0.02 0.06 0.03 0.02 0.05 0.33 -0.04 12 1 0.02 0.09 0.03 0.02 0.38 0.03 -0.02 0.36 0.00 13 1 -0.07 -0.35 -0.02 -0.06 -0.03 0.02 -0.05 -0.33 -0.04 14 1 -0.02 0.09 0.03 -0.02 0.38 0.03 -0.02 -0.36 0.00 15 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 0.02 -0.36 0.00 16 1 0.07 -0.35 0.02 -0.06 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.5381 1396.6496 1403.1746 Red. masses -- 1.2707 1.4484 2.0929 Frc consts -- 1.1116 1.6646 2.4278 IR Inten -- 20.3650 3.5283 2.1068 Raman Activ -- 3.2431 7.0445 2.6102 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 4 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 7 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 11 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 12 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 13 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 14 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 15 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 16 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.7165 1423.6803 1583.0911 Red. masses -- 1.8759 1.3464 1.3352 Frc consts -- 2.2214 1.6078 1.9715 IR Inten -- 0.1064 0.0000 10.4194 Raman Activ -- 9.9444 8.8717 0.0180 Depolar (P) -- 0.0502 0.7500 0.7500 Depolar (U) -- 0.0955 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 7 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 11 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 12 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 13 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 14 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 15 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 16 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 28 29 30 A2 B2 B1 Frequencies -- 1599.8263 1671.5427 1687.2038 Red. masses -- 1.1982 1.2693 1.5074 Frc consts -- 1.8068 2.0895 2.5282 IR Inten -- 0.0000 0.5761 0.0556 Raman Activ -- 9.3381 3.5389 23.4336 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.06 -0.01 0.04 0.07 0.02 0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 11 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 -0.34 -0.09 0.05 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.2519 1747.7776 3301.9507 Red. masses -- 1.2402 2.8569 1.0706 Frc consts -- 2.0802 5.1418 6.8775 IR Inten -- 8.4609 0.0000 0.3238 Raman Activ -- 10.5281 22.2921 20.5112 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 0.12 -0.02 0.03 0.02 0.00 0.01 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.04 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.01 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 -0.01 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.04 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 -0.01 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.09 -0.53 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.09 0.53 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.19 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.19 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.22 -0.05 0.13 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.19 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.08 -0.01 0.00 0.19 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 34 35 36 A2 A1 B2 Frequencies -- 3302.6725 3307.2798 3308.8167 Red. masses -- 1.0590 1.0815 1.0757 Frc consts -- 6.8057 6.9700 6.9390 IR Inten -- 0.0000 27.4617 31.1497 Raman Activ -- 26.8782 77.4662 2.2771 Depolar (P) -- 0.7500 0.7024 0.7500 Depolar (U) -- 0.8571 0.8252 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.17 -0.03 0.10 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.41 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.41 10 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.35 11 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.17 -0.03 -0.10 12 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.17 -0.03 0.10 14 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.35 15 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.35 16 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.17 -0.03 -0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.3265 3324.4696 3379.6210 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8449 6.9314 7.5036 IR Inten -- 30.8808 1.1169 0.0000 Raman Activ -- 0.2547 361.8961 23.5749 Depolar (P) -- 0.7500 0.0787 0.7500 Depolar (U) -- 0.8571 0.1459 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.29 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.00 0.36 0.03 0.00 0.30 11 1 -0.29 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.36 0.02 0.00 0.36 -0.03 0.00 -0.30 13 1 -0.29 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.36 -0.02 0.00 0.36 -0.03 0.00 0.30 15 1 -0.02 0.00 0.36 -0.02 0.00 0.36 0.03 0.00 -0.30 16 1 -0.29 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.7276 3396.6412 3403.4680 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5202 7.5722 7.6021 IR Inten -- 1.5998 12.6254 40.0899 Raman Activ -- 36.0554 92.1047 97.9264 Depolar (P) -- 0.7500 0.7500 0.6016 Depolar (U) -- 0.8571 0.8571 0.7513 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 7 1 -0.33 -0.07 0.18 -0.31 -0.07 0.17 0.30 0.06 -0.17 8 1 0.00 -0.03 0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 -0.03 -0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.17 12 1 0.03 0.00 0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.17 14 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -0.17 ------------------- - 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 -- 397.93945 480.16385 758.22290 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21766 0.18038 0.11423 Rotational constants (GHZ): 4.53522 3.75859 2.38023 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.9 (Joules/Mol) 95.30280 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.37 549.58 568.59 635.68 660.76 (Kelvin) 661.63 711.10 1235.20 1245.30 1254.76 1274.94 1411.85 1561.46 1591.22 1610.48 1627.63 1670.07 1672.74 1709.71 1723.95 1753.20 2009.46 2018.85 2039.78 2048.36 2277.71 2301.79 2404.97 2427.51 2427.58 2514.66 4750.76 4751.80 4758.43 4760.64 4772.89 4783.16 4862.51 4868.42 4887.00 4896.83 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123684 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.559 73.167 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.058 15.598 8.941 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128699D-56 -56.890424 -130.995043 Total V=0 0.926680D+13 12.966930 29.857459 Vib (Bot) 0.646339D-69 -69.189540 -159.314803 Vib (Bot) 1 0.130406D+01 0.115297 0.265482 Vib (Bot) 2 0.472683D+00 -0.325430 -0.749329 Vib (Bot) 3 0.452594D+00 -0.344291 -0.792760 Vib (Bot) 4 0.390700D+00 -0.408157 -0.939815 Vib (Bot) 5 0.370592D+00 -0.431104 -0.992654 Vib (Bot) 6 0.369919D+00 -0.431893 -0.994470 Vib (Bot) 7 0.334236D+00 -0.475947 -1.095907 Vib (V=0) 0.465387D+01 0.667814 1.537700 Vib (V=0) 1 0.189663D+01 0.277982 0.640078 Vib (V=0) 2 0.118806D+01 0.074839 0.172324 Vib (V=0) 3 0.117442D+01 0.069823 0.160774 Vib (V=0) 4 0.113454D+01 0.054821 0.126231 Vib (V=0) 5 0.112237D+01 0.050134 0.115438 Vib (V=0) 6 0.112196D+01 0.049979 0.115082 Vib (V=0) 7 0.110143D+01 0.041956 0.096606 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681268D+05 4.833318 11.129126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039125 0.000067714 -0.000010480 2 6 -0.000018613 0.000000441 -0.000004995 3 6 0.000026515 -0.000070218 0.000024335 4 6 -0.000001659 -0.000061230 0.000049739 5 6 -0.000003729 -0.000004307 -0.000018416 6 6 0.000010951 0.000076702 0.000014923 7 1 -0.000004130 -0.000002234 0.000004674 8 1 0.000000340 0.000001314 0.000005328 9 1 0.000005440 -0.000000313 0.000000729 10 1 -0.000012913 -0.000015421 -0.000015128 11 1 0.000003842 -0.000004777 -0.000002514 12 1 -0.000018811 -0.000013539 -0.000009809 13 1 -0.000003484 0.000004839 0.000002889 14 1 -0.000016631 0.000010308 -0.000015828 15 1 -0.000010732 0.000008426 -0.000021147 16 1 0.000004488 0.000002296 -0.000004299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076702 RMS 0.000024331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052569 RMS 0.000013351 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07800 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01702 0.03079 0.03118 0.03762 0.03993 Eigenvalues --- 0.04921 0.04996 0.05484 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07536 Eigenvalues --- 0.08519 0.08740 0.10153 0.13075 0.13196 Eigenvalues --- 0.14246 0.16302 0.22103 0.38573 0.38611 Eigenvalues --- 0.38963 0.39082 0.39269 0.39605 0.39765 Eigenvalues --- 0.39801 0.39879 0.40180 0.40262 0.48034 Eigenvalues --- 0.48519 0.577961000.000001000.000001000.00000 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 --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R12 R4 R1 1 -0.55521 0.55521 0.14992 -0.14992 0.14992 R9 D23 D4 D10 D28 1 -0.14992 0.11745 -0.11745 -0.11745 0.11745 Angle between quadratic step and forces= 60.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006935 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.84D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61044 0.00005 0.00000 0.00011 0.00011 2.61055 R2 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R3 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R4 2.61044 0.00005 0.00000 0.00011 0.00011 2.61055 R5 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R6 4.04420 0.00000 0.00000 -0.00022 -0.00022 4.04398 R7 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R8 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R9 2.61044 0.00005 0.00000 0.00011 0.00011 2.61055 R10 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R11 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R12 2.61044 0.00005 0.00000 0.00011 0.00011 2.61055 R13 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R14 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03003 R15 2.02945 0.00000 0.00000 -0.00001 -0.00001 2.02944 R16 4.04420 0.00000 0.00000 -0.00022 -0.00022 4.04398 A1 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A2 2.07451 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A3 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A4 2.12374 0.00002 0.00000 0.00005 0.00005 2.12379 A5 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04989 A6 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04989 A7 1.80438 -0.00001 0.00000 0.00004 0.00004 1.80442 A8 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A9 2.07451 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A10 1.76392 0.00001 0.00000 0.00014 0.00014 1.76406 A11 1.59509 0.00000 0.00000 0.00003 0.00003 1.59512 A12 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A13 1.80438 -0.00001 0.00000 0.00004 0.00004 1.80442 A14 1.59509 0.00000 0.00000 0.00003 0.00003 1.59512 A15 1.76392 0.00001 0.00000 0.00014 0.00014 1.76406 A16 2.07451 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A17 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A18 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A19 2.12374 0.00002 0.00000 0.00005 0.00005 2.12379 A20 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04989 A21 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04989 A22 2.07451 -0.00001 0.00000 -0.00012 -0.00012 2.07439 A23 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A24 2.00160 0.00000 0.00000 0.00005 0.00005 2.00165 A25 1.80438 -0.00001 0.00000 0.00004 0.00004 1.80442 A26 1.76392 0.00001 0.00000 0.00014 0.00014 1.76406 A27 1.59509 0.00000 0.00000 0.00003 0.00003 1.59512 A28 1.80438 -0.00001 0.00000 0.00004 0.00004 1.80442 A29 1.59509 0.00000 0.00000 0.00003 0.00003 1.59512 A30 1.76392 0.00001 0.00000 0.00014 0.00014 1.76406 D1 3.07187 0.00000 0.00000 0.00007 0.00007 3.07194 D2 0.30372 0.00000 0.00000 0.00007 0.00007 0.30379 D3 -0.60086 0.00000 0.00000 -0.00014 -0.00014 -0.60100 D4 2.91418 0.00000 0.00000 -0.00014 -0.00014 2.91404 D5 -1.13026 0.00000 0.00000 0.00011 0.00011 -1.13015 D6 -3.07187 0.00000 0.00000 -0.00007 -0.00007 -3.07194 D7 0.60086 0.00000 0.00000 0.00014 0.00014 0.60100 D8 1.63789 0.00000 0.00000 0.00012 0.00012 1.63801 D9 -0.30372 0.00000 0.00000 -0.00007 -0.00007 -0.30379 D10 -2.91418 0.00000 0.00000 0.00014 0.00014 -2.91404 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09680 -0.00001 0.00000 -0.00011 -0.00011 2.09669 D13 -2.17066 0.00000 0.00000 -0.00003 -0.00003 -2.17070 D14 2.17066 0.00000 0.00000 0.00003 0.00003 2.17070 D15 -2.01572 -0.00001 0.00000 -0.00008 -0.00008 -2.01580 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -2.09680 0.00001 0.00000 0.00011 0.00011 -2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.01572 0.00001 0.00000 0.00008 0.00008 2.01580 D20 1.13026 0.00000 0.00000 -0.00011 -0.00011 1.13015 D21 -1.63789 0.00000 0.00000 -0.00012 -0.00012 -1.63801 D22 -0.60086 0.00000 0.00000 -0.00014 -0.00014 -0.60100 D23 2.91418 0.00000 0.00000 -0.00014 -0.00014 2.91404 D24 3.07187 0.00000 0.00000 0.00007 0.00007 3.07194 D25 0.30372 0.00000 0.00000 0.00007 0.00007 0.30379 D26 0.60086 0.00000 0.00000 0.00014 0.00014 0.60100 D27 -3.07187 0.00000 0.00000 -0.00007 -0.00007 -3.07194 D28 -2.91418 0.00000 0.00000 0.00014 0.00014 -2.91404 D29 -0.30372 0.00000 0.00000 -0.00007 -0.00007 -0.30379 D30 1.13026 0.00000 0.00000 -0.00011 -0.00011 1.13015 D31 -1.63789 0.00000 0.00000 -0.00012 -0.00012 -1.63801 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -2.09680 0.00001 0.00000 0.00011 0.00011 -2.09669 D34 2.17066 0.00000 0.00000 0.00003 0.00003 2.17070 D35 -2.17066 0.00000 0.00000 -0.00003 -0.00003 -2.17070 D36 2.01572 0.00001 0.00000 0.00008 0.00008 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 2.09680 -0.00001 0.00000 -0.00011 -0.00011 2.09669 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.01572 -0.00001 0.00000 -0.00008 -0.00008 -2.01580 D41 -1.13026 0.00000 0.00000 0.00011 0.00011 -1.13015 D42 1.63789 0.00000 0.00000 0.00012 0.00012 1.63801 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.593877D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3814 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1401 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3814 -DE/DX = 0.0001 ! ! R10 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3814 -DE/DX = 0.0001 ! ! R13 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0739 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1401 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.6415 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.8606 -DE/DX = 0.0 ! ! A3 A(7,1,12) 114.6832 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6815 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4516 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.4516 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3831 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6415 -DE/DX = 0.0 ! ! A9 A(2,3,14) 118.8606 -DE/DX = 0.0 ! ! A10 A(4,3,13) 101.065 -DE/DX = 0.0 ! ! A11 A(4,3,14) 91.3919 -DE/DX = 0.0 ! ! A12 A(13,3,14) 114.6832 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3831 -DE/DX = 0.0 ! ! A14 A(3,4,15) 91.3919 -DE/DX = 0.0 ! ! A15 A(3,4,16) 101.065 -DE/DX = 0.0 ! ! A16 A(5,4,15) 118.8606 -DE/DX = 0.0 ! ! A17 A(5,4,16) 119.6415 -DE/DX = 0.0 ! ! A18 A(15,4,16) 114.6832 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6815 -DE/DX = 0.0 ! ! A20 A(4,5,9) 117.4516 -DE/DX = 0.0 ! ! A21 A(6,5,9) 117.4516 -DE/DX = 0.0 ! ! A22 A(5,6,10) 118.8606 -DE/DX = 0.0 ! ! A23 A(5,6,11) 119.6415 -DE/DX = 0.0 ! ! A24 A(10,6,11) 114.6832 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3831 -DE/DX = 0.0 ! ! A26 A(6,1,7) 101.065 -DE/DX = 0.0 ! ! A27 A(6,1,12) 91.3919 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3831 -DE/DX = 0.0 ! ! A29 A(1,6,10) 91.3919 -DE/DX = 0.0 ! ! A30 A(1,6,11) 101.065 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 176.0051 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 17.4018 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -34.4267 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) 166.97 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7592 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -176.0051 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 34.4267 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 93.8441 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -17.4018 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) -166.97 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 120.1378 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) -124.3699 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 124.3699 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) -115.4922 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) -120.1378 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 115.4922 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7592 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -93.8441 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -34.4267 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 166.97 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) 176.0051 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 17.4018 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 34.4267 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -176.0051 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -166.97 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -17.4018 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7592 -DE/DX = 0.0 ! ! D31 D(6,1,2,8) -93.8441 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,10) -120.1378 -DE/DX = 0.0 ! ! D34 D(2,1,6,11) 124.3699 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) -124.3699 -DE/DX = 0.0 ! ! D36 D(7,1,6,10) 115.4922 -DE/DX = 0.0 ! ! D37 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D38 D(12,1,6,5) 120.1378 -DE/DX = 0.0 ! ! D39 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D40 D(12,1,6,11) -115.4922 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7592 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 12 17:00:37 2009.