Entering Link 1 = C:\G09W\l1.exe PID= 1316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 05-Feb-2014 ****************************************** %chk=F:\CompPHYS\Aditional part1\JG_Cope_OPT_HF3-21G_Gauche3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.40671 -0.49269 -1.73208 C 1.43226 -0.67817 -0.59831 H -0.62759 -0.34774 -1.49948 C 1.06239 -1.92268 0.22993 H 2.40833 -0.80599 -1.01766 H 1.42575 0.18548 0.03333 C 1.23168 -3.18468 -0.63627 H 1.70468 -1.98701 1.08329 H 0.04547 -1.84621 0.55387 H 0.74348 -3.03675 -1.57685 C 0.81422 -0.51305 -3.0244 H 0.10166 -0.38418 -3.81215 H 1.84852 -0.658 -3.257 C 1.47188 -4.4407 -0.18765 H 1.96008 -4.58863 0.75292 H 1.17334 -5.28447 -0.77401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 109.3285 estimate D2E/DX2 ! ! A17 A(4,7,14) 126.3556 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 60.16 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.84 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -59.84 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -119.84 estimate D2E/DX2 ! ! D5 D(11,1,2,5) 0.16 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 120.16 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,4,7) 66.58 estimate D2E/DX2 ! ! D12 D(1,2,4,8) -173.42 estimate D2E/DX2 ! ! D13 D(1,2,4,9) -53.42 estimate D2E/DX2 ! ! D14 D(5,2,4,7) -53.42 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 66.58 estimate D2E/DX2 ! ! D16 D(5,2,4,9) -173.42 estimate D2E/DX2 ! ! D17 D(6,2,4,7) -173.42 estimate D2E/DX2 ! ! D18 D(6,2,4,8) -53.42 estimate D2E/DX2 ! ! D19 D(6,2,4,9) 66.58 estimate D2E/DX2 ! ! D20 D(2,4,7,10) -48.8673 estimate D2E/DX2 ! ! D21 D(2,4,7,14) 154.7693 estimate D2E/DX2 ! ! D22 D(8,4,7,10) -168.8673 estimate D2E/DX2 ! ! D23 D(8,4,7,14) 34.7693 estimate D2E/DX2 ! ! D24 D(9,4,7,10) 71.1327 estimate D2E/DX2 ! ! D25 D(9,4,7,14) -85.2307 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -25.9041 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 154.0959 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.406713 -0.492688 -1.732082 2 6 0 1.432264 -0.678165 -0.598308 3 1 0 -0.627591 -0.347737 -1.499480 4 6 0 1.062387 -1.922679 0.229928 5 1 0 2.408331 -0.805990 -1.017659 6 1 0 1.425749 0.185483 0.033331 7 6 0 1.231679 -3.184675 -0.636275 8 1 0 1.704681 -1.987006 1.083286 9 1 0 0.045474 -1.846207 0.553874 10 1 0 0.743480 -3.036748 -1.576849 11 6 0 0.814218 -0.513054 -3.024402 12 1 0 0.101659 -0.384184 -3.812154 13 1 0 1.848523 -0.658004 -3.257004 14 6 0 1.471882 -4.440703 -0.187651 15 1 0 1.960083 -4.588630 0.752922 16 1 0 1.173335 -5.284474 -0.774012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 2.885710 0.000000 5 H 2.148263 1.070000 3.107889 2.148263 0.000000 6 H 2.148263 1.070000 2.617258 2.148263 1.747303 7 C 3.021284 2.514809 3.500033 1.540000 2.681064 8 H 3.441512 2.148263 3.846736 1.070000 2.510755 9 H 2.681064 2.148263 2.629581 1.070000 3.022393 10 H 2.570944 2.644783 3.019371 2.146460 2.839137 11 C 1.355200 2.509019 2.105120 3.555179 2.579540 12 H 2.105120 3.490808 2.425200 4.430394 3.647994 13 H 2.105120 2.691159 3.052261 3.791584 2.312996 14 C 4.371119 3.785089 4.783415 2.585053 3.844084 15 H 5.036363 4.170869 5.454773 2.861237 4.200506 16 H 4.946395 4.616925 5.304811 3.510252 4.652031 6 7 8 9 10 6 H 0.000000 7 C 3.441512 0.000000 8 H 2.428974 2.148263 0.000000 9 H 2.510755 2.148263 1.747303 0.000000 10 H 3.666189 1.070000 3.016983 2.538618 0.000000 11 C 3.195568 3.607629 4.454050 3.895167 2.910232 12 H 4.106762 4.382454 5.394817 4.604658 3.527693 13 H 3.422939 3.692260 4.541481 4.380137 3.114878 14 C 4.631691 1.355200 2.773104 3.052197 2.105120 15 H 4.857518 2.105120 2.634923 3.350557 3.052261 16 H 5.534975 2.105120 3.821673 3.854482 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 4.889388 5.609802 4.885857 0.000000 15 H 5.673757 6.478505 5.616207 1.070000 0.000000 16 H 5.287691 5.864438 5.293897 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.650587 0.060019 0.424472 2 6 0 -0.744082 0.997816 -0.394298 3 1 0 -1.808174 0.243772 1.466730 4 6 0 0.676157 0.987708 0.201035 5 1 0 -0.707644 0.661900 -1.409548 6 1 0 -1.137463 1.992341 -0.361574 7 6 0 1.305164 -0.404200 0.004714 8 1 0 1.275583 1.723007 -0.293863 9 1 0 0.626482 1.212491 1.245977 10 1 0 0.613533 -1.154109 0.327490 11 6 0 -2.248721 -0.997974 -0.175073 12 1 0 -2.878565 -1.649561 0.393814 13 1 0 -2.091135 -1.181727 -1.217331 14 6 0 2.629292 -0.685753 -0.058373 15 1 0 3.320922 0.064155 -0.381151 16 1 0 2.983128 -1.657961 0.214593 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8939513 1.9281836 1.6315232 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6378199680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.673963208 A.U. after 12 cycles Convg = 0.3988D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17992 -11.17057 -11.16644 -11.16603 -11.16299 Alpha occ. eigenvalues -- -11.15969 -1.09564 -1.03612 -0.97343 -0.86018 Alpha occ. eigenvalues -- -0.76924 -0.75250 -0.64564 -0.63484 -0.60473 Alpha occ. eigenvalues -- -0.59418 -0.54765 -0.52413 -0.50824 -0.48001 Alpha occ. eigenvalues -- -0.45866 -0.36100 -0.34159 Alpha virt. eigenvalues -- 0.16683 0.18529 0.29685 0.29808 0.30577 Alpha virt. eigenvalues -- 0.31818 0.33298 0.35782 0.37010 0.37386 Alpha virt. eigenvalues -- 0.38180 0.39969 0.43186 0.49270 0.50603 Alpha virt. eigenvalues -- 0.57009 0.58197 0.87368 0.88979 0.94479 Alpha virt. eigenvalues -- 0.96138 0.97756 1.01778 1.01950 1.02794 Alpha virt. eigenvalues -- 1.07008 1.09179 1.10160 1.10201 1.13999 Alpha virt. eigenvalues -- 1.17572 1.20184 1.30240 1.32295 1.35517 Alpha virt. eigenvalues -- 1.36500 1.38692 1.39432 1.40913 1.42569 Alpha virt. eigenvalues -- 1.45512 1.48058 1.62014 1.66697 1.70551 Alpha virt. eigenvalues -- 1.72339 1.78152 2.01951 2.07365 2.28521 Alpha virt. eigenvalues -- 2.51309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311069 0.281191 0.396733 -0.096301 -0.046762 -0.045463 2 C 0.281191 5.456497 -0.031557 0.233010 0.391643 0.388533 3 H 0.396733 -0.031557 0.445245 -0.000185 0.001699 -0.000126 4 C -0.096301 0.233010 -0.000185 5.488937 -0.041873 -0.044889 5 H -0.046762 0.391643 0.001699 -0.041873 0.481204 -0.020833 6 H -0.045463 0.388533 -0.000126 -0.044889 -0.020833 0.494633 7 C -0.005094 -0.093285 0.000127 0.267462 -0.001080 0.004115 8 H 0.003874 -0.038135 -0.000025 0.386087 -0.000720 -0.002399 9 H -0.002158 -0.049837 0.001675 0.391293 0.003128 -0.000300 10 H 0.006325 -0.003193 0.000125 -0.054064 0.000547 0.000064 11 C 0.530009 -0.085054 -0.038639 0.001709 0.001268 0.001075 12 H -0.051845 0.002673 -0.001198 -0.000082 0.000092 -0.000061 13 H -0.053225 -0.001885 0.001955 0.000027 0.002185 0.000083 14 C 0.000217 0.002128 -0.000005 -0.065642 0.000095 -0.000032 15 H -0.000003 -0.000010 0.000000 -0.001716 0.000008 -0.000001 16 H 0.000002 -0.000066 0.000000 0.002499 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.005094 0.003874 -0.002158 0.006325 0.530009 -0.051845 2 C -0.093285 -0.038135 -0.049837 -0.003193 -0.085054 0.002673 3 H 0.000127 -0.000025 0.001675 0.000125 -0.038639 -0.001198 4 C 0.267462 0.386087 0.391293 -0.054064 0.001709 -0.000082 5 H -0.001080 -0.000720 0.003128 0.000547 0.001268 0.000092 6 H 0.004115 -0.002399 -0.000300 0.000064 0.001075 -0.000061 7 C 5.296374 -0.047499 -0.044789 0.388638 -0.001122 -0.000005 8 H -0.047499 0.494139 -0.021530 0.002722 -0.000072 0.000001 9 H -0.044789 -0.021530 0.492781 0.000898 0.000153 0.000001 10 H 0.388638 0.002722 0.000898 0.457659 0.002522 0.000109 11 C -0.001122 -0.000072 0.000153 0.002522 5.215212 0.393421 12 H -0.000005 0.000001 0.000001 0.000109 0.393421 0.464399 13 H 0.000085 0.000000 0.000005 0.000093 0.399269 -0.018523 14 C 0.547598 0.001510 -0.002927 -0.038888 0.000064 0.000000 15 H -0.055190 0.001911 0.000068 0.002254 -0.000001 0.000000 16 H -0.051065 -0.000001 -0.000063 -0.001845 0.000001 0.000000 13 14 15 16 1 C -0.053225 0.000217 -0.000003 0.000002 2 C -0.001885 0.002128 -0.000010 -0.000066 3 H 0.001955 -0.000005 0.000000 0.000000 4 C 0.000027 -0.065642 -0.001716 0.002499 5 H 0.002185 0.000095 0.000008 -0.000003 6 H 0.000083 -0.000032 -0.000001 0.000000 7 C 0.000085 0.547598 -0.055190 -0.051065 8 H 0.000000 0.001510 0.001911 -0.000001 9 H 0.000005 -0.002927 0.000068 -0.000063 10 H 0.000093 -0.038888 0.002254 -0.001845 11 C 0.399269 0.000064 -0.000001 0.000001 12 H -0.018523 0.000000 0.000000 0.000000 13 H 0.457729 0.000001 0.000000 0.000000 14 C 0.000001 5.204020 0.395521 0.393784 15 H 0.000000 0.395521 0.471517 -0.019894 16 H 0.000000 0.393784 -0.019894 0.462338 Mulliken atomic charges: 1 1 C -0.228567 2 C -0.452653 3 H 0.224176 4 C -0.466271 5 H 0.229403 6 H 0.225601 7 C -0.205269 8 H 0.220139 9 H 0.231602 10 H 0.236034 11 C -0.419813 12 H 0.211018 13 H 0.212200 14 C -0.437445 15 H 0.205534 16 H 0.214311 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004391 2 C 0.002351 4 C -0.014530 7 C 0.030765 11 C 0.003405 14 C -0.017600 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 777.9084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1572 Y= 0.3876 Z= 0.3475 Tot= 0.5438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9461 YY= -37.8370 ZZ= -38.9311 XY= 1.2248 XZ= -0.7395 YZ= -0.2377 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0414 YY= 1.0678 ZZ= -0.0264 XY= 1.2248 XZ= -0.7395 YZ= -0.2377 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8672 YYY= 0.4167 ZZZ= 1.0140 XYY= 0.0143 XXY= -4.7214 XXZ= 1.3827 XZZ= -5.9710 YZZ= 1.1955 YYZ= 0.9188 XYZ= -2.3370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -772.1741 YYYY= -221.2633 ZZZZ= -80.5484 XXXY= 12.1673 XXXZ= -13.1663 YYYX= -2.0435 YYYZ= -3.3215 ZZZX= -0.3188 ZZZY= 2.5120 XXYY= -151.5812 XXZZ= -145.8284 YYZZ= -52.3069 XXYZ= -6.1731 YYXZ= 1.5309 ZZXY= 4.5497 N-N= 2.166378199680D+02 E-N=-9.713683344669D+02 KE= 2.311316025524D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.040209487 0.001510927 -0.041923186 2 6 -0.029403746 -0.002835510 -0.008136854 3 1 -0.002114070 0.000249245 0.005079813 4 6 0.035126891 -0.012234526 -0.017375039 5 1 0.008057578 0.001155109 -0.003186377 6 1 0.001112383 0.010021392 0.006072630 7 6 -0.034520233 -0.033310319 0.029672926 8 1 0.003458599 0.000034861 0.011798668 9 1 -0.009909430 -0.002963698 0.002811412 10 1 0.003689359 -0.006878616 -0.008043797 11 6 -0.023571604 0.001978153 0.047775297 12 1 0.002380479 -0.000300593 -0.005296462 13 1 0.000707442 0.000204021 -0.004930186 14 6 -0.000568249 0.052919217 -0.016797103 15 1 -0.005364456 -0.005647490 0.005404885 16 1 0.010709571 -0.003902173 -0.002926628 ------------------------------------------------------------------- Cartesian Forces: Max 0.052919217 RMS 0.018275425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044089231 RMS 0.009812652 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01596 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15245 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22237 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.73788115D-02 EMin= 2.36824043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10665282 RMS(Int)= 0.01345521 Iteration 2 RMS(Cart)= 0.01657206 RMS(Int)= 0.00213121 Iteration 3 RMS(Cart)= 0.00042107 RMS(Int)= 0.00209178 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00209178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01181 0.00000 -0.03778 -0.03778 2.87240 R2 2.02201 0.00318 0.00000 0.00796 0.00796 2.02997 R3 2.56096 -0.04199 0.00000 -0.07411 -0.07411 2.48685 R4 2.91018 0.01150 0.00000 0.03679 0.03679 2.94696 R5 2.02201 0.00846 0.00000 0.02117 0.02117 2.04318 R6 2.02201 0.01167 0.00000 0.02919 0.02919 2.05120 R7 2.91018 -0.00958 0.00000 -0.03066 -0.03066 2.87952 R8 2.02201 0.01148 0.00000 0.02873 0.02873 2.05074 R9 2.02201 0.01006 0.00000 0.02516 0.02516 2.04717 R10 2.02201 0.00444 0.00000 0.01110 0.01110 2.03311 R11 2.56096 -0.04409 0.00000 -0.07780 -0.07780 2.48315 R12 2.02201 0.00228 0.00000 0.00570 0.00570 2.02771 R13 2.02201 0.00173 0.00000 0.00432 0.00432 2.02633 R14 2.02201 0.00308 0.00000 0.00772 0.00772 2.02972 R15 2.02201 0.00169 0.00000 0.00424 0.00424 2.02624 A1 2.09440 -0.01272 0.00000 -0.05731 -0.05731 2.03709 A2 2.09440 0.01635 0.00000 0.06611 0.06611 2.16050 A3 2.09440 -0.00363 0.00000 -0.00880 -0.00880 2.08559 A4 1.91063 0.01198 0.00000 0.05398 0.05379 1.96442 A5 1.91063 -0.00353 0.00000 -0.00938 -0.00998 1.90065 A6 1.91063 -0.00424 0.00000 -0.02005 -0.02015 1.89048 A7 1.91063 -0.00196 0.00000 0.00105 0.00079 1.91143 A8 1.91063 -0.00274 0.00000 -0.00923 -0.00905 1.90158 A9 1.91063 0.00048 0.00000 -0.01638 -0.01664 1.89399 A10 1.91063 0.01524 0.00000 0.06855 0.06817 1.97880 A11 1.91063 -0.00373 0.00000 -0.00383 -0.00462 1.90601 A12 1.91063 -0.00159 0.00000 -0.00095 -0.00024 1.91039 A13 1.91063 -0.00280 0.00000 0.00121 0.00016 1.91080 A14 1.91063 -0.00769 0.00000 -0.04423 -0.04446 1.86617 A15 1.91063 0.00058 0.00000 -0.02075 -0.02113 1.88950 A16 1.90814 0.01450 0.00000 0.09802 0.09037 1.99851 A17 2.20532 -0.00452 0.00000 -0.00220 -0.01038 2.19494 A18 2.09440 -0.00641 0.00000 -0.00955 -0.01857 2.07583 A19 2.09440 0.00406 0.00000 0.02167 0.02167 2.11606 A20 2.09440 0.00269 0.00000 0.01438 0.01438 2.10877 A21 2.09440 -0.00675 0.00000 -0.03605 -0.03605 2.05835 A22 2.09440 0.00417 0.00000 0.02227 0.02181 2.11621 A23 2.09440 0.00223 0.00000 0.01192 0.01146 2.10585 A24 2.09440 -0.00641 0.00000 -0.03418 -0.03464 2.05975 D1 1.04999 -0.00049 0.00000 -0.00720 -0.00729 1.04270 D2 -3.13880 0.00229 0.00000 0.02140 0.02129 -3.11751 D3 -1.04441 -0.00188 0.00000 -0.01668 -0.01647 -1.06088 D4 -2.09160 -0.00049 0.00000 -0.00725 -0.00734 -2.09894 D5 0.00279 0.00229 0.00000 0.02136 0.02124 0.02404 D6 2.09719 -0.00188 0.00000 -0.01673 -0.01652 2.08067 D7 3.14159 -0.00010 0.00000 -0.00178 -0.00178 3.13981 D8 0.00000 -0.00014 0.00000 -0.00249 -0.00249 -0.00249 D9 0.00000 -0.00010 0.00000 -0.00182 -0.00182 -0.00183 D10 3.14159 -0.00014 0.00000 -0.00253 -0.00253 3.13906 D11 1.16204 -0.00080 0.00000 -0.00124 -0.00114 1.16090 D12 -3.02675 0.00281 0.00000 0.03987 0.04013 -2.98662 D13 -0.93235 0.00026 0.00000 0.01153 0.01147 -0.92089 D14 -0.93235 -0.00262 0.00000 -0.02345 -0.02358 -0.95594 D15 1.16204 0.00099 0.00000 0.01765 0.01769 1.17973 D16 -3.02675 -0.00155 0.00000 -0.01068 -0.01098 -3.03773 D17 -3.02675 -0.00034 0.00000 0.00162 0.00165 -3.02510 D18 -0.93235 0.00327 0.00000 0.04273 0.04292 -0.88943 D19 1.16204 0.00073 0.00000 0.01439 0.01425 1.17629 D20 -0.85290 0.00391 0.00000 0.10616 0.10943 -0.74347 D21 2.70123 -0.00454 0.00000 -0.11959 -0.12168 2.57955 D22 -2.94729 0.00087 0.00000 0.06814 0.07081 -2.87648 D23 0.60684 -0.00759 0.00000 -0.15761 -0.16029 0.44655 D24 1.24150 0.00658 0.00000 0.11990 0.12200 1.36349 D25 -1.48756 -0.00187 0.00000 -0.10585 -0.10911 -1.59667 D26 -0.45211 0.01320 0.00000 0.25257 0.24933 -0.20278 D27 2.68948 0.01631 0.00000 0.30998 0.30672 2.99620 D28 3.14159 -0.00045 0.00000 -0.01732 -0.01406 3.12753 D29 0.00000 0.00266 0.00000 0.04009 0.04333 0.04333 Item Value Threshold Converged? Maximum Force 0.044089 0.000450 NO RMS Force 0.009813 0.000300 NO Maximum Displacement 0.397580 0.001800 NO RMS Displacement 0.112288 0.001200 NO Predicted change in Energy=-1.787479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450187 -0.435121 -1.767760 2 6 0 1.433361 -0.712886 -0.642309 3 1 0 -0.570780 -0.258222 -1.484450 4 6 0 1.047390 -1.972784 0.191729 5 1 0 2.419753 -0.847247 -1.064183 6 1 0 1.453866 0.151553 0.013830 7 6 0 1.145234 -3.273052 -0.596705 8 1 0 1.686539 -2.031188 1.066798 9 1 0 0.020962 -1.883419 0.526439 10 1 0 0.757010 -3.217752 -1.598568 11 6 0 0.784509 -0.402379 -3.040148 12 1 0 0.055632 -0.203687 -3.802134 13 1 0 1.797707 -0.573602 -3.346602 14 6 0 1.467519 -4.447673 -0.103687 15 1 0 1.870253 -4.544558 0.887309 16 1 0 1.383726 -5.333443 -0.702096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520007 0.000000 3 H 1.074212 2.220924 0.000000 4 C 2.561377 1.559467 2.892711 0.000000 5 H 2.131679 1.081202 3.076827 2.174287 0.000000 6 H 2.127351 1.085447 2.551853 2.170180 1.758593 7 C 3.147747 2.576732 3.580781 1.523777 2.779832 8 H 3.480045 2.173262 3.840282 1.085205 2.545663 9 H 2.746844 2.175084 2.652376 1.083316 3.059073 10 H 2.804603 2.765182 3.245746 2.199869 2.944414 11 C 1.315985 2.503408 2.068282 3.602819 2.603146 12 H 2.085165 3.484525 2.401463 4.479311 3.674182 13 H 2.080320 2.732279 3.029325 3.878204 2.381441 14 C 4.461466 3.773582 4.859287 2.527619 3.846086 15 H 5.094454 4.148774 5.473259 2.788361 4.216679 16 H 5.099087 4.621210 5.494546 3.493719 4.618486 6 7 8 9 10 6 H 0.000000 7 C 3.492267 0.000000 8 H 2.434592 2.145339 0.000000 9 H 2.541081 2.111047 1.757262 0.000000 10 H 3.799691 1.075874 3.062047 2.614931 0.000000 11 C 3.175164 3.786991 4.509289 3.936627 3.163105 12 H 4.079563 4.569793 5.450332 4.643194 3.798977 13 H 3.454936 3.908284 4.649195 4.457902 3.336196 14 C 4.600748 1.314028 2.693958 3.010812 2.062086 15 H 4.794769 2.084390 2.526460 3.260639 3.029738 16 H 5.531966 2.076824 3.758400 3.907568 2.381718 11 12 13 14 15 11 C 0.000000 12 H 1.073016 0.000000 13 H 1.072288 1.838253 0.000000 14 C 5.045167 5.803737 5.062998 0.000000 15 H 5.810457 6.642808 5.805150 1.074084 0.000000 16 H 5.490076 6.139094 5.460849 1.072241 1.839906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.706075 0.079500 0.376880 2 6 0 -0.733576 0.950555 -0.401537 3 1 0 -1.850879 0.324164 1.412787 4 6 0 0.705345 0.924547 0.199101 5 1 0 -0.702945 0.610656 -1.427465 6 1 0 -1.103121 1.971060 -0.387364 7 6 0 1.385380 -0.433937 0.080907 8 1 0 1.311863 1.677035 -0.294424 9 1 0 0.660124 1.163790 1.254700 10 1 0 0.750367 -1.272155 0.308184 11 6 0 -2.361486 -0.934196 -0.147214 12 1 0 -3.037941 -1.523588 0.441334 13 1 0 -2.234848 -1.195718 -1.179381 14 6 0 2.674367 -0.636535 -0.074451 15 1 0 3.340405 0.171176 -0.314560 16 1 0 3.083243 -1.626028 -0.015928 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4691811 1.8151091 1.5710387 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0426582356 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689680219 A.U. after 11 cycles Convg = 0.9654D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004973508 -0.003077839 0.002832905 2 6 -0.008282136 -0.002722507 -0.002596431 3 1 -0.001232871 0.000007458 0.002551087 4 6 0.009682305 -0.004070706 -0.006189456 5 1 0.002444045 0.000157920 0.001389738 6 1 0.001290652 -0.000693592 0.001649029 7 6 -0.016221463 0.006812752 -0.000576175 8 1 -0.001592667 0.000497713 0.000697215 9 1 -0.001603100 0.003301155 0.001774895 10 1 0.001893875 0.001121646 -0.001156313 11 6 -0.002366813 -0.000188961 0.002086231 12 1 0.001789701 0.000186873 -0.001790592 13 1 0.000523518 0.000012059 -0.003342798 14 6 0.009234425 0.004136443 -0.000339181 15 1 -0.003019171 -0.003567478 0.001539916 16 1 0.002486192 -0.001912937 0.001469931 ------------------------------------------------------------------- Cartesian Forces: Max 0.016221463 RMS 0.004074773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006804122 RMS 0.002426906 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.57D-02 DEPred=-1.79D-02 R= 8.79D-01 SS= 1.41D+00 RLast= 5.46D-01 DXNew= 5.0454D-01 1.6384D+00 Trust test= 8.79D-01 RLast= 5.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.01245 0.01484 Eigenvalues --- 0.02642 0.02681 0.02682 0.02976 0.03943 Eigenvalues --- 0.04004 0.05280 0.05310 0.09217 0.09464 Eigenvalues --- 0.12735 0.12891 0.14978 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16148 0.20903 0.22016 Eigenvalues --- 0.22026 0.23429 0.27721 0.28519 0.29457 Eigenvalues --- 0.36706 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37395 Eigenvalues --- 0.53897 0.55668 RFO step: Lambda=-4.58194092D-03 EMin= 2.36368659D-03 Quartic linear search produced a step of 0.15738. Iteration 1 RMS(Cart)= 0.07185927 RMS(Int)= 0.00450906 Iteration 2 RMS(Cart)= 0.00643457 RMS(Int)= 0.00167826 Iteration 3 RMS(Cart)= 0.00003924 RMS(Int)= 0.00167784 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00167784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87240 -0.00467 -0.00595 -0.01293 -0.01887 2.85353 R2 2.02997 0.00185 0.00125 0.00445 0.00570 2.03567 R3 2.48685 0.00293 -0.01166 0.01622 0.00456 2.49141 R4 2.94696 -0.00680 0.00579 -0.03185 -0.02606 2.92090 R5 2.04318 0.00167 0.00333 0.00207 0.00540 2.04858 R6 2.05120 0.00047 0.00459 -0.00265 0.00194 2.05314 R7 2.87952 -0.00647 -0.00482 -0.02097 -0.02579 2.85373 R8 2.05074 -0.00040 0.00452 -0.00521 -0.00069 2.05005 R9 2.04717 0.00234 0.00396 0.00354 0.00750 2.05467 R10 2.03311 0.00045 0.00175 -0.00019 0.00156 2.03467 R11 2.48315 0.00434 -0.01224 0.01965 0.00741 2.49056 R12 2.02771 0.00009 0.00090 -0.00052 0.00038 2.02808 R13 2.02633 0.00145 0.00068 0.00376 0.00444 2.03077 R14 2.02972 0.00061 0.00121 0.00076 0.00198 2.03170 R15 2.02624 0.00057 0.00067 0.00111 0.00178 2.02802 A1 2.03709 -0.00394 -0.00902 -0.01541 -0.02443 2.01265 A2 2.16050 0.00351 0.01040 0.00811 0.01851 2.17902 A3 2.08559 0.00043 -0.00139 0.00731 0.00592 2.09151 A4 1.96442 -0.00335 0.00847 -0.02319 -0.01469 1.94973 A5 1.90065 0.00217 -0.00157 0.02207 0.02033 1.92098 A6 1.89048 0.00233 -0.00317 0.02237 0.01904 1.90952 A7 1.91143 0.00028 0.00012 -0.00368 -0.00353 1.90790 A8 1.90158 -0.00038 -0.00142 -0.01026 -0.01160 1.88998 A9 1.89399 -0.00098 -0.00262 -0.00672 -0.00966 1.88433 A10 1.97880 -0.00452 0.01073 -0.03130 -0.02055 1.95825 A11 1.90601 0.00133 -0.00073 0.00164 0.00082 1.90684 A12 1.91039 -0.00070 -0.00004 -0.01177 -0.01154 1.89885 A13 1.91080 0.00164 0.00003 0.01046 0.01021 1.92101 A14 1.86617 0.00359 -0.00700 0.03898 0.03183 1.89801 A15 1.88950 -0.00124 -0.00333 -0.00679 -0.01043 1.87907 A16 1.99851 0.00194 0.01422 0.00646 0.01276 2.01128 A17 2.19494 -0.00419 -0.00163 -0.01220 -0.02175 2.17319 A18 2.07583 0.00284 -0.00292 0.03316 0.02233 2.09816 A19 2.11606 0.00133 0.00341 0.00585 0.00926 2.12532 A20 2.10877 0.00243 0.00226 0.01458 0.01684 2.12561 A21 2.05835 -0.00376 -0.00567 -0.02044 -0.02612 2.03223 A22 2.11621 0.00230 0.00343 0.01360 0.01613 2.13234 A23 2.10585 0.00195 0.00180 0.01276 0.01366 2.11952 A24 2.05975 -0.00414 -0.00545 -0.02222 -0.02858 2.03118 D1 1.04270 -0.00010 -0.00115 0.01777 0.01659 1.05929 D2 -3.11751 -0.00043 0.00335 0.01327 0.01647 -3.10104 D3 -1.06088 0.00091 -0.00259 0.03007 0.02765 -1.03323 D4 -2.09894 -0.00012 -0.00115 0.01645 0.01527 -2.08367 D5 0.02404 -0.00045 0.00334 0.01195 0.01515 0.03919 D6 2.08067 0.00089 -0.00260 0.02875 0.02633 2.10699 D7 3.13981 0.00034 -0.00028 0.01319 0.01291 -3.13046 D8 -0.00249 0.00013 -0.00039 0.00570 0.00532 0.00283 D9 -0.00183 0.00032 -0.00029 0.01183 0.01154 0.00971 D10 3.13906 0.00011 -0.00040 0.00434 0.00394 -3.14019 D11 1.16090 0.00038 -0.00018 -0.00735 -0.00751 1.15339 D12 -2.98662 0.00037 0.00632 -0.01415 -0.00781 -2.99443 D13 -0.92089 -0.00076 0.00180 -0.02832 -0.02657 -0.94746 D14 -0.95594 -0.00034 -0.00371 -0.01736 -0.02106 -0.97700 D15 1.17973 -0.00036 0.00278 -0.02417 -0.02136 1.15837 D16 -3.03773 -0.00148 -0.00173 -0.03833 -0.04012 -3.07785 D17 -3.02510 0.00091 0.00026 -0.00102 -0.00072 -3.02582 D18 -0.88943 0.00090 0.00676 -0.00782 -0.00102 -0.89045 D19 1.17629 -0.00023 0.00224 -0.02199 -0.01978 1.15651 D20 -0.74347 0.00182 0.01722 0.00485 0.02230 -0.72117 D21 2.57955 -0.00232 -0.01915 -0.17610 -0.19517 2.38439 D22 -2.87648 0.00202 0.01115 0.01667 0.02801 -2.84847 D23 0.44655 -0.00212 -0.02523 -0.16428 -0.18946 0.25708 D24 1.36349 0.00064 0.01920 -0.00232 0.01668 1.38017 D25 -1.59667 -0.00349 -0.01717 -0.18326 -0.20079 -1.79746 D26 -0.20278 0.00541 0.03924 0.18401 0.22301 0.02023 D27 2.99620 0.00341 0.04827 0.09821 0.14627 -3.14072 D28 3.12753 0.00123 -0.00221 -0.00144 -0.00343 3.12410 D29 0.04333 -0.00076 0.00682 -0.08723 -0.08018 -0.03685 Item Value Threshold Converged? Maximum Force 0.006804 0.000450 NO RMS Force 0.002427 0.000300 NO Maximum Displacement 0.273067 0.001800 NO RMS Displacement 0.074713 0.001200 NO Predicted change in Energy=-3.045127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475272 -0.448220 -1.752667 2 6 0 1.439707 -0.741825 -0.628469 3 1 0 -0.531984 -0.218770 -1.447366 4 6 0 0.994179 -1.967108 0.201769 5 1 0 2.432020 -0.920236 -1.026808 6 1 0 1.494131 0.117457 0.034175 7 6 0 1.043246 -3.246890 -0.598381 8 1 0 1.625284 -2.052791 1.079973 9 1 0 -0.025756 -1.807090 0.542813 10 1 0 0.687706 -3.168694 -1.611672 11 6 0 0.786740 -0.455733 -3.033721 12 1 0 0.062526 -0.229315 -3.792692 13 1 0 1.781015 -0.681507 -3.373257 14 6 0 1.516481 -4.391523 -0.147994 15 1 0 1.894074 -4.500847 0.852694 16 1 0 1.528226 -5.272369 -0.760932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510021 0.000000 3 H 1.077228 2.198123 0.000000 4 C 2.529053 1.545675 2.847017 0.000000 5 H 2.139751 1.084061 3.074775 2.161650 0.000000 6 H 2.133277 1.086474 2.532421 2.150222 1.755599 7 C 3.080183 2.536422 3.517333 1.510129 2.743276 8 H 3.452684 2.161445 3.795376 1.084840 2.524288 9 H 2.714183 2.157376 2.596120 1.087283 3.048095 10 H 2.732396 2.724314 3.196356 2.196884 2.905212 11 C 1.318395 2.508675 2.076465 3.577105 2.636362 12 H 2.092840 3.488783 2.419527 4.454618 3.707019 13 H 2.094206 2.766585 3.045184 3.879780 2.446757 14 C 4.382777 3.681990 4.826639 2.504580 3.695992 15 H 5.022419 4.065776 5.432514 2.766468 4.079545 16 H 5.036335 4.533345 5.500411 3.483784 4.452931 6 7 8 9 10 6 H 0.000000 7 C 3.452862 0.000000 8 H 2.412648 2.140447 0.000000 9 H 2.504526 2.125586 1.753523 0.000000 10 H 3.762701 1.076699 3.060922 2.646658 0.000000 11 C 3.200146 3.713116 4.491795 3.908697 3.064668 12 H 4.100568 4.502354 5.432324 4.614518 3.713172 13 H 3.511587 3.850380 4.662181 4.457237 3.237994 14 C 4.512714 1.317948 2.643749 3.087881 2.079551 15 H 4.707298 2.098079 2.473233 3.322363 3.050090 16 H 5.448265 2.089066 3.709992 4.015318 2.419852 11 12 13 14 15 11 C 0.000000 12 H 1.073215 0.000000 13 H 1.074635 1.825817 0.000000 14 C 4.934611 5.720296 4.923060 0.000000 15 H 5.717810 6.571161 5.697262 1.075130 0.000000 16 H 5.377300 6.064012 5.288115 1.073183 1.825618 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.683453 0.109591 -0.339144 2 6 0 0.692931 0.940155 0.441364 3 1 0 1.859718 0.433474 -1.351295 4 6 0 -0.704224 0.934725 -0.219723 5 1 0 0.611217 0.565867 1.455475 6 1 0 1.042830 1.967568 0.490553 7 6 0 -1.344925 -0.432394 -0.188466 8 1 0 -1.340511 1.655546 0.282705 9 1 0 -0.602929 1.249582 -1.255478 10 1 0 -0.683266 -1.254467 -0.402200 11 6 0 2.318607 -0.945293 0.131988 12 1 0 3.021606 -1.494658 -0.464486 13 1 0 2.165700 -1.296437 1.136058 14 6 0 -2.607635 -0.658603 0.113825 15 1 0 -3.291657 0.137113 0.348033 16 1 0 -3.011951 -1.652680 0.121571 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2997820 1.8861950 1.6219036 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3889129014 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692014227 A.U. after 13 cycles Convg = 0.4421D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001549575 0.001392847 -0.001647684 2 6 0.000324177 0.000175642 -0.001584366 3 1 0.000052580 0.000124267 -0.000269616 4 6 -0.002408227 -0.002626125 0.001340628 5 1 0.000185891 0.000482074 0.000185165 6 1 -0.000002045 0.000581945 -0.000747636 7 6 0.005782385 -0.000673096 -0.000458106 8 1 -0.001027928 -0.000893960 0.000097961 9 1 -0.000022153 0.001540448 0.000720793 10 1 -0.001502602 -0.001389051 0.001824495 11 6 -0.000917209 0.000290737 0.002309734 12 1 -0.000130871 -0.000463177 -0.000226671 13 1 -0.000065785 0.000230776 0.000066691 14 6 -0.002708505 0.001325692 -0.001224300 15 1 0.000355400 0.000332854 -0.000470646 16 1 0.000535316 -0.000431874 0.000083557 ------------------------------------------------------------------- Cartesian Forces: Max 0.005782385 RMS 0.001369272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003547051 RMS 0.000839016 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.33D-03 DEPred=-3.05D-03 R= 7.66D-01 SS= 1.41D+00 RLast= 4.58D-01 DXNew= 8.4853D-01 1.3726D+00 Trust test= 7.66D-01 RLast= 4.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00241 0.01263 0.01869 Eigenvalues --- 0.02666 0.02682 0.02813 0.03008 0.04059 Eigenvalues --- 0.04134 0.05274 0.05358 0.09085 0.09249 Eigenvalues --- 0.12612 0.12676 0.14630 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16259 0.20578 0.21995 Eigenvalues --- 0.22003 0.23316 0.27577 0.28519 0.30330 Eigenvalues --- 0.36680 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37264 0.37372 Eigenvalues --- 0.53904 0.56645 RFO step: Lambda=-9.00110781D-04 EMin= 2.25828574D-03 Quartic linear search produced a step of -0.08990. Iteration 1 RMS(Cart)= 0.08531708 RMS(Int)= 0.00419008 Iteration 2 RMS(Cart)= 0.00567048 RMS(Int)= 0.00009467 Iteration 3 RMS(Cart)= 0.00001579 RMS(Int)= 0.00009358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85353 -0.00018 0.00170 -0.00506 -0.00336 2.85016 R2 2.03567 -0.00010 -0.00051 0.00107 0.00055 2.03622 R3 2.49141 -0.00235 -0.00041 -0.00413 -0.00454 2.48686 R4 2.92090 0.00355 0.00234 0.00627 0.00862 2.92952 R5 2.04858 0.00002 -0.00049 0.00151 0.00102 2.04960 R6 2.05314 0.00000 -0.00017 0.00087 0.00070 2.05384 R7 2.85373 0.00092 0.00232 -0.00295 -0.00063 2.85310 R8 2.05005 -0.00045 0.00006 -0.00076 -0.00070 2.04935 R9 2.05467 0.00047 -0.00067 0.00308 0.00241 2.05708 R10 2.03467 -0.00132 -0.00014 -0.00267 -0.00281 2.03185 R11 2.49056 -0.00227 -0.00067 -0.00347 -0.00413 2.48643 R12 2.02808 0.00015 -0.00003 0.00053 0.00050 2.02858 R13 2.03077 -0.00013 -0.00040 0.00067 0.00027 2.03104 R14 2.03170 -0.00035 -0.00018 -0.00030 -0.00048 2.03122 R15 2.02802 0.00031 -0.00016 0.00118 0.00102 2.02905 A1 2.01265 -0.00002 0.00220 -0.00565 -0.00347 2.00918 A2 2.17902 0.00057 -0.00166 0.00719 0.00551 2.18453 A3 2.09151 -0.00055 -0.00053 -0.00153 -0.00207 2.08944 A4 1.94973 0.00144 0.00132 0.00488 0.00618 1.95591 A5 1.92098 -0.00018 -0.00183 0.00627 0.00442 1.92540 A6 1.90952 -0.00124 -0.00171 -0.00666 -0.00836 1.90116 A7 1.90790 -0.00028 0.00032 0.00202 0.00229 1.91019 A8 1.88998 0.00030 0.00104 -0.00015 0.00091 1.89088 A9 1.88433 -0.00008 0.00087 -0.00689 -0.00599 1.87833 A10 1.95825 0.00019 0.00185 -0.00109 0.00071 1.95896 A11 1.90684 0.00060 -0.00007 -0.00005 -0.00015 1.90669 A12 1.89885 -0.00075 0.00104 -0.00338 -0.00243 1.89642 A13 1.92101 -0.00102 -0.00092 -0.00848 -0.00937 1.91164 A14 1.89801 0.00134 -0.00286 0.02167 0.01882 1.91683 A15 1.87907 -0.00038 0.00094 -0.00890 -0.00791 1.87117 A16 2.01128 0.00049 -0.00115 0.00595 0.00524 2.01651 A17 2.17319 0.00065 0.00196 -0.00264 -0.00026 2.17293 A18 2.09816 -0.00111 -0.00201 -0.00284 -0.00442 2.09374 A19 2.12532 0.00019 -0.00083 0.00333 0.00249 2.12781 A20 2.12561 -0.00011 -0.00151 0.00313 0.00161 2.12722 A21 2.03223 -0.00008 0.00235 -0.00641 -0.00407 2.02816 A22 2.13234 -0.00056 -0.00145 0.00053 -0.00088 2.13145 A23 2.11952 0.00080 -0.00123 0.00742 0.00622 2.12574 A24 2.03118 -0.00023 0.00257 -0.00780 -0.00519 2.02599 D1 1.05929 -0.00009 -0.00149 -0.00419 -0.00569 1.05360 D2 -3.10104 0.00040 -0.00148 0.00601 0.00455 -3.09648 D3 -1.03323 -0.00056 -0.00249 -0.00269 -0.00518 -1.03841 D4 -2.08367 0.00006 -0.00137 0.00568 0.00429 -2.07938 D5 0.03919 0.00056 -0.00136 0.01588 0.01454 0.05373 D6 2.10699 -0.00040 -0.00237 0.00718 0.00480 2.11180 D7 -3.13046 -0.00051 -0.00116 -0.01622 -0.01738 3.13535 D8 0.00283 -0.00026 -0.00048 -0.01005 -0.01053 -0.00770 D9 0.00971 -0.00034 -0.00104 -0.00593 -0.00697 0.00274 D10 -3.14019 -0.00010 -0.00035 0.00023 -0.00012 -3.14031 D11 1.15339 0.00110 0.00068 0.03603 0.03671 1.19010 D12 -2.99443 0.00035 0.00070 0.02448 0.02519 -2.96924 D13 -0.94746 -0.00019 0.00239 0.01186 0.01426 -0.93319 D14 -0.97700 0.00056 0.00189 0.02347 0.02535 -0.95165 D15 1.15837 -0.00019 0.00192 0.01192 0.01383 1.17220 D16 -3.07785 -0.00073 0.00361 -0.00070 0.00291 -3.07494 D17 -3.02582 0.00064 0.00006 0.03068 0.03074 -2.99508 D18 -0.89045 -0.00011 0.00009 0.01913 0.01922 -0.87124 D19 1.15651 -0.00065 0.00178 0.00651 0.00830 1.16481 D20 -0.72117 -0.00106 -0.00201 -0.19892 -0.20096 -0.92213 D21 2.38439 -0.00005 0.01755 -0.18388 -0.16636 2.21803 D22 -2.84847 -0.00122 -0.00252 -0.19211 -0.19468 -3.04314 D23 0.25708 -0.00022 0.01703 -0.17708 -0.16007 0.09701 D24 1.38017 -0.00097 -0.00150 -0.18927 -0.19072 1.18946 D25 -1.79746 0.00003 0.01805 -0.17424 -0.15611 -1.95357 D26 0.02023 -0.00102 -0.02005 0.00178 -0.01825 0.00198 D27 -3.14072 -0.00023 -0.01315 0.01112 -0.00201 3.14045 D28 3.12410 0.00006 0.00031 0.01768 0.01798 -3.14111 D29 -0.03685 0.00085 0.00721 0.02703 0.03422 -0.00263 Item Value Threshold Converged? Maximum Force 0.003547 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.373590 0.001800 NO RMS Displacement 0.085334 0.001200 NO Predicted change in Energy=-5.677845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499673 -0.426468 -1.757167 2 6 0 1.438731 -0.766797 -0.627062 3 1 0 -0.499529 -0.157791 -1.456399 4 6 0 0.936589 -1.975722 0.203349 5 1 0 2.429910 -0.980106 -1.012320 6 1 0 1.520511 0.091918 0.034109 7 6 0 0.983270 -3.265748 -0.579679 8 1 0 1.543102 -2.072042 1.097181 9 1 0 -0.083694 -1.776604 0.526355 10 1 0 0.490011 -3.246303 -1.534873 11 6 0 0.812997 -0.446802 -3.035152 12 1 0 0.099701 -0.199596 -3.798338 13 1 0 1.798267 -0.710676 -3.373921 14 6 0 1.574971 -4.366470 -0.167941 15 1 0 2.077672 -4.424739 0.780350 16 1 0 1.580685 -5.261514 -0.761024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508241 0.000000 3 H 1.077521 2.194434 0.000000 4 C 2.536672 1.550235 2.849925 0.000000 5 H 2.141759 1.084601 3.074902 2.167743 0.000000 6 H 2.125913 1.086843 2.522802 2.155166 1.752500 7 C 3.111568 2.540560 3.553410 1.509794 2.739362 8 H 3.456004 2.165080 3.789125 1.084468 2.535498 9 H 2.716184 2.160523 2.593220 1.088558 3.052890 10 H 2.828600 2.805733 3.244111 2.198915 3.028518 11 C 1.315991 2.508553 2.073333 3.583401 2.643988 12 H 2.092325 3.488797 2.417747 4.457410 3.714965 13 H 2.093087 2.770857 3.043425 3.890976 2.459415 14 C 4.382410 3.631390 4.865866 2.502212 3.593237 15 H 4.991517 3.971095 5.463686 2.762732 3.899133 16 H 5.053569 4.498953 5.555073 3.484438 4.372046 6 7 8 9 10 6 H 0.000000 7 C 3.455327 0.000000 8 H 2.411090 2.133121 0.000000 9 H 2.511405 2.139923 1.749169 0.000000 10 H 3.829798 1.075211 3.068485 2.595730 0.000000 11 C 3.195491 3.742298 4.500071 3.905990 3.192548 12 H 4.097723 4.532300 5.436503 4.606902 3.815499 13 H 3.512260 3.873035 4.680724 4.459835 3.394560 14 C 4.463295 1.315761 2.620295 3.152875 2.073744 15 H 4.611669 2.095389 2.433379 3.427628 3.044608 16 H 5.412494 2.091142 3.691486 4.070884 2.418572 11 12 13 14 15 11 C 0.000000 12 H 1.073477 0.000000 13 H 1.074780 1.823859 0.000000 14 C 4.915821 5.720055 4.867545 0.000000 15 H 5.655214 6.536710 5.579453 1.074876 0.000000 16 H 5.379820 6.086181 5.252114 1.073725 1.822915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.699853 0.127404 -0.307031 2 6 0 0.671106 0.914477 0.465620 3 1 0 1.910673 0.497949 -1.296629 4 6 0 -0.703743 0.936239 -0.250301 5 1 0 0.552792 0.503157 1.462203 6 1 0 1.017736 1.939095 0.571604 7 6 0 -1.362488 -0.422197 -0.263927 8 1 0 -1.353504 1.649267 0.245151 9 1 0 -0.559496 1.286862 -1.270700 10 1 0 -0.760564 -1.225397 -0.649459 11 6 0 2.321637 -0.945273 0.134080 12 1 0 3.042598 -1.469536 -0.464014 13 1 0 2.137263 -1.345414 1.114410 14 6 0 -2.585929 -0.661427 0.157010 15 1 0 -3.217814 0.115070 0.548334 16 1 0 -3.012296 -1.646393 0.126398 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2495138 1.8827050 1.6284529 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2660465685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692559975 A.U. after 13 cycles Convg = 0.1640D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000952492 -0.000652168 0.000457841 2 6 0.001673158 0.001100557 -0.000281102 3 1 0.000100330 0.000166950 -0.000290428 4 6 -0.000366613 -0.000807610 0.001289889 5 1 -0.000561655 -0.000206243 0.000092412 6 1 -0.000088294 0.000040319 0.000110213 7 6 -0.001066165 0.001186364 0.000211540 8 1 -0.000000293 -0.000035355 0.000101003 9 1 0.000454516 -0.000324259 -0.000905330 10 1 0.000046197 0.000025040 -0.000063815 11 6 0.000380434 -0.000257482 -0.000999422 12 1 -0.000106614 0.000252668 0.000192798 13 1 -0.000093605 -0.000050210 0.000320294 14 6 0.000610239 -0.001044769 -0.000078380 15 1 0.000072481 0.000399875 -0.000071007 16 1 -0.000101625 0.000206326 -0.000086506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001673158 RMS 0.000567672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001075313 RMS 0.000329347 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -5.46D-04 DEPred=-5.68D-04 R= 9.61D-01 SS= 1.41D+00 RLast= 4.48D-01 DXNew= 1.4270D+00 1.3429D+00 Trust test= 9.61D-01 RLast= 4.48D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00186 0.00237 0.00254 0.01271 0.01957 Eigenvalues --- 0.02681 0.02688 0.02787 0.02997 0.04022 Eigenvalues --- 0.04407 0.05341 0.05525 0.09165 0.09294 Eigenvalues --- 0.12691 0.12910 0.14707 0.15957 0.16000 Eigenvalues --- 0.16000 0.16000 0.16227 0.20589 0.21843 Eigenvalues --- 0.21997 0.23648 0.27582 0.28562 0.30144 Eigenvalues --- 0.36761 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37355 0.37505 Eigenvalues --- 0.53908 0.57310 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.48507098D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15009 -0.15009 Iteration 1 RMS(Cart)= 0.07231667 RMS(Int)= 0.00233065 Iteration 2 RMS(Cart)= 0.00352491 RMS(Int)= 0.00001515 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00001455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001455 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85016 0.00054 -0.00050 0.00251 0.00201 2.85217 R2 2.03622 -0.00013 0.00008 -0.00053 -0.00045 2.03577 R3 2.48686 0.00052 -0.00068 0.00096 0.00027 2.48714 R4 2.92952 0.00063 0.00129 0.00347 0.00477 2.93429 R5 2.04960 -0.00051 0.00015 -0.00168 -0.00153 2.04807 R6 2.05384 0.00009 0.00010 0.00022 0.00032 2.05416 R7 2.85310 -0.00063 -0.00009 -0.00192 -0.00201 2.85109 R8 2.04935 0.00009 -0.00011 0.00020 0.00009 2.04944 R9 2.05708 -0.00075 0.00036 -0.00244 -0.00208 2.05499 R10 2.03185 0.00004 -0.00042 -0.00007 -0.00049 2.03137 R11 2.48643 0.00055 -0.00062 0.00100 0.00038 2.48681 R12 2.02858 -0.00001 0.00007 -0.00002 0.00005 2.02863 R13 2.03104 -0.00017 0.00004 -0.00064 -0.00060 2.03044 R14 2.03122 -0.00005 -0.00007 -0.00024 -0.00031 2.03091 R15 2.02905 -0.00012 0.00015 -0.00039 -0.00024 2.02881 A1 2.00918 0.00045 -0.00052 0.00344 0.00290 2.01209 A2 2.18453 -0.00035 0.00083 -0.00208 -0.00127 2.18326 A3 2.08944 -0.00011 -0.00031 -0.00128 -0.00161 2.08784 A4 1.95591 -0.00069 0.00093 -0.00402 -0.00310 1.95281 A5 1.92540 0.00017 0.00066 -0.00242 -0.00178 1.92361 A6 1.90116 0.00030 -0.00125 0.00343 0.00218 1.90334 A7 1.91019 -0.00006 0.00034 -0.00382 -0.00349 1.90670 A8 1.89088 0.00028 0.00014 0.00399 0.00413 1.89502 A9 1.87833 0.00004 -0.00090 0.00331 0.00242 1.88075 A10 1.95896 -0.00108 0.00011 -0.00659 -0.00650 1.95246 A11 1.90669 0.00026 -0.00002 0.00369 0.00367 1.91036 A12 1.89642 0.00039 -0.00037 -0.00019 -0.00059 1.89583 A13 1.91164 0.00052 -0.00141 0.00471 0.00332 1.91496 A14 1.91683 -0.00010 0.00282 -0.00613 -0.00332 1.91350 A15 1.87117 0.00005 -0.00119 0.00504 0.00386 1.87502 A16 2.01651 -0.00011 0.00079 -0.00065 0.00009 2.01661 A17 2.17293 0.00022 -0.00004 0.00167 0.00159 2.17452 A18 2.09374 -0.00011 -0.00066 -0.00103 -0.00174 2.09200 A19 2.12781 -0.00015 0.00037 -0.00119 -0.00082 2.12699 A20 2.12722 -0.00021 0.00024 -0.00188 -0.00165 2.12557 A21 2.02816 0.00036 -0.00061 0.00306 0.00245 2.03061 A22 2.13145 -0.00033 -0.00013 -0.00281 -0.00297 2.12848 A23 2.12574 -0.00005 0.00093 -0.00040 0.00051 2.12625 A24 2.02599 0.00038 -0.00078 0.00323 0.00242 2.02841 D1 1.05360 0.00033 -0.00085 0.04852 0.04767 1.10126 D2 -3.09648 -0.00011 0.00068 0.03912 0.03981 -3.05667 D3 -1.03841 0.00022 -0.00078 0.04379 0.04302 -0.99540 D4 -2.07938 0.00021 0.00064 0.03784 0.03847 -2.04090 D5 0.05373 -0.00023 0.00218 0.02843 0.03062 0.08434 D6 2.11180 0.00010 0.00072 0.03311 0.03382 2.14562 D7 3.13535 0.00026 -0.00261 0.01296 0.01035 -3.13749 D8 -0.00770 0.00011 -0.00158 0.00732 0.00573 -0.00197 D9 0.00274 0.00013 -0.00105 0.00181 0.00077 0.00351 D10 -3.14031 -0.00002 -0.00002 -0.00384 -0.00385 3.13902 D11 1.19010 -0.00042 0.00551 -0.02707 -0.02155 1.16855 D12 -2.96924 -0.00028 0.00378 -0.02289 -0.01911 -2.98835 D13 -0.93319 0.00014 0.00214 -0.01494 -0.01279 -0.94599 D14 -0.95165 -0.00012 0.00380 -0.01854 -0.01474 -0.96639 D15 1.17220 0.00002 0.00208 -0.01437 -0.01230 1.15990 D16 -3.07494 0.00045 0.00044 -0.00641 -0.00598 -3.08092 D17 -2.99508 -0.00029 0.00461 -0.02265 -0.01803 -3.01311 D18 -0.87124 -0.00015 0.00288 -0.01848 -0.01560 -0.88683 D19 1.16481 0.00027 0.00125 -0.01052 -0.00928 1.15553 D20 -0.92213 0.00000 -0.03016 -0.07830 -0.10848 -1.03061 D21 2.21803 -0.00022 -0.02497 -0.09403 -0.11901 2.09902 D22 -3.04314 0.00002 -0.02922 -0.08188 -0.11110 3.12894 D23 0.09701 -0.00020 -0.02402 -0.09760 -0.12163 -0.02461 D24 1.18946 -0.00030 -0.02862 -0.08718 -0.11579 1.07367 D25 -1.95357 -0.00051 -0.02343 -0.10291 -0.12632 -2.07989 D26 0.00198 -0.00007 -0.00274 -0.00185 -0.00459 -0.00261 D27 3.14045 0.00012 -0.00030 0.00978 0.00949 -3.13325 D28 -3.14111 -0.00029 0.00270 -0.01823 -0.01554 3.12654 D29 -0.00263 -0.00010 0.00514 -0.00659 -0.00146 -0.00410 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.256377 0.001800 NO RMS Displacement 0.073074 0.001200 NO Predicted change in Energy=-1.131692D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514470 -0.429577 -1.752923 2 6 0 1.432792 -0.767602 -0.603828 3 1 0 -0.474604 -0.107904 -1.472208 4 6 0 0.904406 -1.969527 0.225172 5 1 0 2.425627 -0.997108 -0.972898 6 1 0 1.514034 0.095951 0.051361 7 6 0 0.931074 -3.253432 -0.566752 8 1 0 1.503289 -2.080559 1.122496 9 1 0 -0.114559 -1.754327 0.538157 10 1 0 0.354342 -3.250554 -1.473887 11 6 0 0.838276 -0.501237 -3.026590 12 1 0 0.143372 -0.244130 -3.803388 13 1 0 1.815108 -0.815270 -3.345426 14 6 0 1.607910 -4.328688 -0.224009 15 1 0 2.206173 -4.363824 0.668098 16 1 0 1.601157 -5.217670 -0.825908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509303 0.000000 3 H 1.077284 2.197145 0.000000 4 C 2.536997 1.552757 2.872004 0.000000 5 H 2.140807 1.083793 3.074303 2.166814 0.000000 6 H 2.128555 1.087013 2.513463 2.160568 1.753535 7 C 3.091071 2.536227 3.562321 1.508731 2.736721 8 H 3.459991 2.170027 3.812599 1.084518 2.532834 9 H 2.720237 2.161493 2.623339 1.087456 3.051101 10 H 2.839263 2.843432 3.250139 2.197818 3.101489 11 C 1.316136 2.508819 2.072310 3.568501 2.642579 12 H 2.092011 3.489099 2.415544 4.448085 3.713131 13 H 2.092006 2.768537 3.041726 3.861458 2.456561 14 C 4.328540 3.585563 4.869279 2.502463 3.511257 15 H 4.919503 3.892137 5.466290 2.761058 3.751774 16 H 4.996607 4.458785 5.553035 3.484345 4.302848 6 7 8 9 10 6 H 0.000000 7 C 3.455470 0.000000 8 H 2.425828 2.134624 0.000000 9 H 2.512532 2.135764 1.750803 0.000000 10 H 3.856211 1.074952 3.070859 2.550860 0.000000 11 C 3.207345 3.692423 4.489032 3.896864 3.194342 12 H 4.105296 4.489119 5.430118 4.603938 3.809156 13 H 3.529750 3.800945 4.654086 4.437078 3.401045 14 C 4.434194 1.315961 2.622614 3.189847 2.072679 15 H 4.555109 2.093729 2.431836 3.494589 3.042490 16 H 5.386256 2.091507 3.694228 4.098670 2.417430 11 12 13 14 15 11 C 0.000000 12 H 1.073504 0.000000 13 H 1.074465 1.825002 0.000000 14 C 4.805848 5.624984 4.704283 0.000000 15 H 5.517376 6.420375 5.371550 1.074713 0.000000 16 H 5.260202 5.977175 5.076896 1.073600 1.824048 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.694011 0.132328 -0.286731 2 6 0 0.660605 0.920791 0.480337 3 1 0 1.959571 0.536237 -1.249475 4 6 0 -0.703043 0.962889 -0.261113 5 1 0 0.518380 0.492589 1.465742 6 1 0 1.015981 1.939880 0.609805 7 6 0 -1.350969 -0.398198 -0.323581 8 1 0 -1.365143 1.660707 0.239738 9 1 0 -0.538796 1.336037 -1.269252 10 1 0 -0.776870 -1.162724 -0.814938 11 6 0 2.267217 -0.974889 0.134838 12 1 0 3.000697 -1.492874 -0.453473 13 1 0 2.030236 -1.406776 1.089714 14 6 0 -2.529834 -0.688444 0.184150 15 1 0 -3.125944 0.046111 0.694141 16 1 0 -2.946026 -1.676048 0.120600 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9568474 1.9392672 1.6644435 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7185858335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692644969 A.U. after 11 cycles Convg = 0.3616D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294409 0.000730666 0.000472831 2 6 0.000525241 -0.000008823 -0.000351343 3 1 -0.000069929 -0.000182922 0.000038898 4 6 -0.000254273 -0.000222268 0.000356805 5 1 -0.000103997 -0.000232282 0.000034967 6 1 -0.000215624 -0.000266714 0.000004856 7 6 -0.000653839 0.000236709 -0.000027760 8 1 0.000175281 0.000209780 -0.000194738 9 1 0.000122194 -0.000037143 -0.000122085 10 1 -0.000097825 0.000026909 -0.000032766 11 6 0.000319752 0.000058227 -0.000403796 12 1 -0.000083343 -0.000194746 0.000069279 13 1 0.000019772 -0.000026131 0.000012279 14 6 0.001193151 0.000020773 -0.000306064 15 1 -0.000418747 -0.000196574 0.000401633 16 1 -0.000163403 0.000084539 0.000047005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193151 RMS 0.000309455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000563019 RMS 0.000166101 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -8.50D-05 DEPred=-1.13D-04 R= 7.51D-01 SS= 1.41D+00 RLast= 3.07D-01 DXNew= 2.2584D+00 9.2217D-01 Trust test= 7.51D-01 RLast= 3.07D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00239 0.00268 0.01307 0.01956 Eigenvalues --- 0.02681 0.02769 0.02929 0.03160 0.04070 Eigenvalues --- 0.04552 0.05337 0.05417 0.09118 0.09288 Eigenvalues --- 0.12660 0.12796 0.14593 0.15988 0.16000 Eigenvalues --- 0.16000 0.16011 0.16220 0.20579 0.21801 Eigenvalues --- 0.22149 0.23531 0.27567 0.28402 0.30143 Eigenvalues --- 0.36654 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37360 0.37455 Eigenvalues --- 0.53907 0.57040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.97659750D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.79735 0.20789 -0.00525 Iteration 1 RMS(Cart)= 0.01185400 RMS(Int)= 0.00007336 Iteration 2 RMS(Cart)= 0.00008222 RMS(Int)= 0.00000827 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000827 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85217 0.00001 -0.00042 0.00070 0.00028 2.85245 R2 2.03577 0.00002 0.00009 -0.00010 -0.00001 2.03576 R3 2.48714 0.00038 -0.00008 0.00087 0.00079 2.48792 R4 2.93429 0.00000 -0.00092 0.00111 0.00019 2.93447 R5 2.04807 -0.00006 0.00031 -0.00061 -0.00029 2.04778 R6 2.05416 -0.00023 -0.00006 -0.00046 -0.00052 2.05364 R7 2.85109 -0.00019 0.00040 -0.00104 -0.00064 2.85045 R8 2.04944 -0.00009 -0.00002 -0.00020 -0.00022 2.04922 R9 2.05499 -0.00016 0.00043 -0.00100 -0.00057 2.05442 R10 2.03137 0.00008 0.00008 0.00006 0.00015 2.03151 R11 2.48681 0.00043 -0.00010 0.00096 0.00086 2.48767 R12 2.02863 -0.00004 -0.00001 -0.00010 -0.00010 2.02853 R13 2.03044 0.00002 0.00012 -0.00013 -0.00001 2.03044 R14 2.03091 0.00011 0.00006 0.00014 0.00020 2.03111 R15 2.02881 -0.00010 0.00005 -0.00030 -0.00024 2.02857 A1 2.01209 0.00009 -0.00061 0.00122 0.00061 2.01269 A2 2.18326 -0.00025 0.00029 -0.00148 -0.00121 2.18205 A3 2.08784 0.00017 0.00031 0.00026 0.00057 2.08840 A4 1.95281 0.00017 0.00066 -0.00076 -0.00010 1.95270 A5 1.92361 0.00008 0.00038 0.00092 0.00131 1.92492 A6 1.90334 -0.00005 -0.00048 -0.00004 -0.00052 1.90281 A7 1.90670 -0.00015 0.00072 -0.00146 -0.00074 1.90596 A8 1.89502 -0.00021 -0.00083 -0.00100 -0.00183 1.89319 A9 1.88075 0.00016 -0.00052 0.00244 0.00192 1.88267 A10 1.95246 -0.00011 0.00132 -0.00266 -0.00134 1.95112 A11 1.91036 -0.00020 -0.00074 -0.00114 -0.00188 1.90847 A12 1.89583 0.00005 0.00011 0.00047 0.00058 1.89641 A13 1.91496 0.00012 -0.00072 0.00110 0.00037 1.91533 A14 1.91350 0.00006 0.00077 -0.00015 0.00063 1.91413 A15 1.87502 0.00009 -0.00082 0.00258 0.00176 1.87678 A16 2.01661 0.00010 0.00001 0.00008 0.00008 2.01669 A17 2.17452 -0.00030 -0.00032 -0.00065 -0.00097 2.17355 A18 2.09200 0.00020 0.00033 0.00050 0.00083 2.09283 A19 2.12699 -0.00007 0.00018 -0.00066 -0.00049 2.12650 A20 2.12557 0.00002 0.00034 -0.00042 -0.00008 2.12548 A21 2.03061 0.00006 -0.00052 0.00111 0.00059 2.03120 A22 2.12848 0.00006 0.00060 -0.00050 0.00006 2.12854 A23 2.12625 -0.00014 -0.00007 -0.00063 -0.00074 2.12551 A24 2.02841 0.00008 -0.00052 0.00126 0.00071 2.02911 D1 1.10126 -0.00017 -0.00969 -0.00411 -0.01380 1.08747 D2 -3.05667 -0.00019 -0.00804 -0.00584 -0.01389 -3.07056 D3 -0.99540 0.00002 -0.00874 -0.00235 -0.01110 -1.00650 D4 -2.04090 0.00000 -0.00777 0.00393 -0.00385 -2.04475 D5 0.08434 -0.00002 -0.00613 0.00219 -0.00394 0.08040 D6 2.14562 0.00019 -0.00683 0.00568 -0.00115 2.14447 D7 -3.13749 -0.00027 -0.00219 -0.00782 -0.01001 3.13569 D8 -0.00197 -0.00007 -0.00122 -0.00338 -0.00459 -0.00656 D9 0.00351 -0.00009 -0.00019 0.00054 0.00034 0.00385 D10 3.13902 0.00010 0.00078 0.00498 0.00576 -3.13840 D11 1.16855 0.00015 0.00456 0.01134 0.01589 1.18444 D12 -2.98835 0.00009 0.00401 0.01017 0.01418 -2.97417 D13 -0.94599 0.00011 0.00267 0.01290 0.01557 -0.93042 D14 -0.96639 0.00004 0.00312 0.01170 0.01481 -0.95157 D15 1.15990 -0.00003 0.00257 0.01053 0.01310 1.17300 D16 -3.08092 0.00000 0.00123 0.01326 0.01449 -3.06644 D17 -3.01311 0.00005 0.00382 0.01015 0.01397 -2.99915 D18 -0.88683 -0.00002 0.00326 0.00899 0.01225 -0.87458 D19 1.15553 0.00000 0.00192 0.01172 0.01364 1.16917 D20 -1.03061 -0.00001 0.02093 -0.01378 0.00715 -1.02346 D21 2.09902 -0.00010 0.02324 -0.02039 0.00285 2.10188 D22 3.12894 0.00023 0.02149 -0.01132 0.01017 3.13911 D23 -0.02461 0.00015 0.02381 -0.01793 0.00588 -0.01874 D24 1.07367 0.00002 0.02246 -0.01503 0.00744 1.08110 D25 -2.07989 -0.00006 0.02478 -0.02164 0.00314 -2.07675 D26 -0.00261 0.00056 0.00083 0.01555 0.01638 0.01377 D27 -3.13325 -0.00006 -0.00193 0.00072 -0.00121 -3.13446 D28 3.12654 0.00048 0.00324 0.00866 0.01190 3.13844 D29 -0.00410 -0.00015 0.00048 -0.00617 -0.00569 -0.00979 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.039704 0.001800 NO RMS Displacement 0.011837 0.001200 NO Predicted change in Energy=-1.852871D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.514107 -0.423250 -1.751528 2 6 0 1.436374 -0.771085 -0.608342 3 1 0 -0.475299 -0.107341 -1.465510 4 6 0 0.903313 -1.970996 0.220769 5 1 0 2.425600 -1.007597 -0.982197 6 1 0 1.525399 0.089428 0.049376 7 6 0 0.937004 -3.255975 -0.568498 8 1 0 1.498421 -2.078330 1.120907 9 1 0 -0.117518 -1.756112 0.526768 10 1 0 0.372130 -3.253209 -1.483158 11 6 0 0.833044 -0.490945 -3.027069 12 1 0 0.133326 -0.235697 -3.800074 13 1 0 1.808547 -0.804282 -3.350614 14 6 0 1.610921 -4.330605 -0.216423 15 1 0 2.188685 -4.368475 0.689108 16 1 0 1.608813 -5.220990 -0.816050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509451 0.000000 3 H 1.077279 2.197678 0.000000 4 C 2.537115 1.552857 2.866586 0.000000 5 H 2.141761 1.083639 3.075593 2.166246 0.000000 6 H 2.128100 1.086738 2.517219 2.159100 1.754414 7 C 3.098827 2.534884 3.565546 1.508393 2.728053 8 H 3.458186 2.168650 3.803935 1.084400 2.535582 9 H 2.714057 2.161790 2.610675 1.087155 3.050361 10 H 2.846198 2.838813 3.258056 2.197633 3.083906 11 C 1.316552 2.508531 2.073013 3.569866 2.642852 12 H 2.092058 3.488801 2.416007 4.446495 3.713594 13 H 2.092328 2.767611 3.042252 3.864640 2.455910 14 C 4.339006 3.585283 4.873242 2.501920 3.506066 15 H 4.932111 3.897507 5.467765 2.760332 3.760969 16 H 5.009172 4.458086 5.560101 3.483559 4.295047 6 7 8 9 10 6 H 0.000000 7 C 3.452491 0.000000 8 H 2.418280 2.134509 0.000000 9 H 2.516565 2.135699 1.751595 0.000000 10 H 3.853817 1.075031 3.070835 2.553596 0.000000 11 C 3.206354 3.701455 4.490905 3.890241 3.197844 12 H 4.106317 4.495671 5.429073 4.593054 3.811890 13 H 3.526872 3.809272 4.659815 4.432809 3.398224 14 C 4.428843 1.316417 2.621803 3.188706 2.073645 15 H 4.552153 2.094263 2.430571 3.488462 3.043424 16 H 5.381120 2.091386 3.693278 4.097408 2.417970 11 12 13 14 15 11 C 0.000000 12 H 1.073449 0.000000 13 H 1.074461 1.825285 0.000000 14 C 4.821599 5.638627 4.721987 0.000000 15 H 5.539222 6.438719 5.400679 1.074818 0.000000 16 H 5.278612 5.994548 5.096196 1.073472 1.824428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.698147 0.136757 -0.285673 2 6 0 0.658368 0.915156 0.483351 3 1 0 1.956970 0.541654 -1.249830 4 6 0 -0.702283 0.957981 -0.263750 5 1 0 0.512563 0.479475 1.464777 6 1 0 1.008467 1.934861 0.619851 7 6 0 -1.353387 -0.401498 -0.319710 8 1 0 -1.362776 1.660269 0.232702 9 1 0 -0.533394 1.324702 -1.273154 10 1 0 -0.776615 -1.172458 -0.797879 11 6 0 2.276112 -0.969697 0.132686 12 1 0 3.007334 -1.485686 -0.460071 13 1 0 2.041596 -1.404829 1.086693 14 6 0 -2.536719 -0.683507 0.183429 15 1 0 -3.139733 0.060845 0.670817 16 1 0 -2.955834 -1.669997 0.124097 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0063429 1.9299921 1.6599913 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6609767543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692658883 A.U. after 10 cycles Convg = 0.4327D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011311 -0.000427288 -0.000135855 2 6 -0.000003233 0.000405599 -0.000109131 3 1 0.000076850 0.000123588 0.000054121 4 6 -0.000116259 -0.000190795 0.000100222 5 1 -0.000025418 -0.000003067 -0.000005271 6 1 0.000031791 -0.000041154 0.000055335 7 6 0.000173440 -0.000114838 -0.000037299 8 1 0.000024030 0.000035415 -0.000049595 9 1 0.000018391 0.000070258 0.000061344 10 1 0.000016027 0.000011856 -0.000063742 11 6 -0.000066674 -0.000131232 0.000101367 12 1 0.000036009 0.000095747 -0.000003850 13 1 0.000024733 0.000077157 -0.000000132 14 6 -0.000409686 -0.000018443 0.000199140 15 1 0.000104902 0.000049813 -0.000072129 16 1 0.000126408 0.000057384 -0.000094525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427288 RMS 0.000131837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000156266 RMS 0.000063037 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.39D-05 DEPred=-1.85D-05 R= 7.51D-01 SS= 1.41D+00 RLast= 5.70D-02 DXNew= 2.2584D+00 1.7114D-01 Trust test= 7.51D-01 RLast= 5.70D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00239 0.00274 0.01401 0.01946 Eigenvalues --- 0.02646 0.02768 0.02866 0.03660 0.04202 Eigenvalues --- 0.04764 0.05287 0.05393 0.09037 0.09111 Eigenvalues --- 0.12679 0.12793 0.14596 0.15968 0.15993 Eigenvalues --- 0.16000 0.16015 0.16217 0.20590 0.21695 Eigenvalues --- 0.22043 0.23571 0.27529 0.28467 0.30155 Eigenvalues --- 0.36578 0.37205 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37264 0.37297 0.37454 Eigenvalues --- 0.53903 0.57367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.85031207D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73201 0.22025 0.02299 0.02475 Iteration 1 RMS(Cart)= 0.00342649 RMS(Int)= 0.00000719 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85245 -0.00011 -0.00009 -0.00023 -0.00032 2.85213 R2 2.03576 -0.00002 0.00001 -0.00004 -0.00003 2.03573 R3 2.48792 -0.00010 -0.00011 0.00001 -0.00010 2.48782 R4 2.93447 0.00012 -0.00049 0.00075 0.00025 2.93473 R5 2.04778 -0.00002 0.00013 -0.00014 -0.00001 2.04777 R6 2.05364 0.00000 0.00011 -0.00016 -0.00005 2.05358 R7 2.85045 0.00005 0.00028 -0.00010 0.00018 2.85063 R8 2.04922 -0.00003 0.00007 -0.00017 -0.00010 2.04912 R9 2.05442 0.00001 0.00019 -0.00013 0.00006 2.05448 R10 2.03151 0.00005 0.00005 0.00004 0.00009 2.03160 R11 2.48767 -0.00016 -0.00015 -0.00003 -0.00018 2.48749 R12 2.02853 0.00000 0.00001 -0.00002 0.00000 2.02852 R13 2.03044 0.00000 0.00002 -0.00001 0.00002 2.03045 R14 2.03111 -0.00001 -0.00003 0.00003 0.00001 2.03112 R15 2.02857 0.00000 0.00005 -0.00005 0.00000 2.02857 A1 2.01269 -0.00007 -0.00022 -0.00011 -0.00032 2.01237 A2 2.18205 0.00002 0.00025 -0.00022 0.00003 2.18208 A3 2.08840 0.00005 -0.00002 0.00034 0.00032 2.08872 A4 1.95270 -0.00013 0.00002 -0.00032 -0.00030 1.95240 A5 1.92492 0.00000 -0.00038 0.00019 -0.00018 1.92474 A6 1.90281 0.00012 0.00024 0.00048 0.00072 1.90354 A7 1.90596 0.00003 0.00031 -0.00045 -0.00015 1.90581 A8 1.89319 -0.00001 0.00027 -0.00047 -0.00020 1.89298 A9 1.88267 -0.00002 -0.00048 0.00061 0.00012 1.88279 A10 1.95112 -0.00010 0.00065 -0.00088 -0.00023 1.95088 A11 1.90847 0.00000 0.00033 -0.00089 -0.00056 1.90792 A12 1.89641 -0.00001 -0.00007 -0.00002 -0.00009 1.89632 A13 1.91533 0.00005 -0.00003 0.00001 -0.00002 1.91532 A14 1.91413 0.00009 -0.00048 0.00140 0.00092 1.91506 A15 1.87678 -0.00001 -0.00046 0.00043 -0.00003 1.87675 A16 2.01669 0.00001 -0.00016 0.00021 0.00005 2.01674 A17 2.17355 -0.00001 0.00019 -0.00034 -0.00014 2.17341 A18 2.09283 0.00000 -0.00003 0.00012 0.00009 2.09292 A19 2.12650 0.00001 0.00011 -0.00008 0.00002 2.12653 A20 2.12548 0.00000 0.00006 -0.00003 0.00003 2.12551 A21 2.03120 -0.00001 -0.00017 0.00012 -0.00006 2.03114 A22 2.12854 0.00000 0.00015 -0.00006 0.00009 2.12864 A23 2.12551 -0.00001 0.00002 -0.00013 -0.00011 2.12540 A24 2.02911 0.00001 -0.00018 0.00020 0.00003 2.02914 D1 1.08747 0.00007 0.00156 0.00105 0.00262 1.09008 D2 -3.07056 0.00003 0.00171 0.00039 0.00210 -3.06847 D3 -1.00650 0.00008 0.00105 0.00153 0.00258 -1.00392 D4 -2.04475 -0.00003 -0.00091 -0.00109 -0.00201 -2.04675 D5 0.08040 -0.00008 -0.00077 -0.00176 -0.00253 0.07788 D6 2.14447 -0.00002 -0.00143 -0.00062 -0.00204 2.14243 D7 3.13569 0.00014 0.00262 0.00146 0.00408 3.13977 D8 -0.00656 -0.00002 0.00122 -0.00077 0.00045 -0.00611 D9 0.00385 0.00004 0.00004 -0.00077 -0.00073 0.00312 D10 -3.13840 -0.00012 -0.00136 -0.00300 -0.00435 3.14043 D11 1.18444 -0.00004 -0.00414 0.00174 -0.00240 1.18204 D12 -2.97417 -0.00005 -0.00351 0.00055 -0.00296 -2.97713 D13 -0.93042 -0.00008 -0.00391 0.00056 -0.00335 -0.93377 D14 -0.95157 0.00002 -0.00389 0.00202 -0.00187 -0.95344 D15 1.17300 0.00001 -0.00327 0.00084 -0.00242 1.17057 D16 -3.06644 -0.00001 -0.00367 0.00085 -0.00282 -3.06925 D17 -2.99915 0.00002 -0.00364 0.00182 -0.00182 -3.00097 D18 -0.87458 0.00001 -0.00302 0.00064 -0.00238 -0.87696 D19 1.16917 -0.00001 -0.00342 0.00064 -0.00277 1.16640 D20 -1.02346 0.00003 0.00824 -0.00050 0.00774 -1.01572 D21 2.10188 0.00000 0.00903 -0.00134 0.00769 2.10957 D22 3.13911 0.00006 0.00740 0.00121 0.00861 -3.13547 D23 -0.01874 0.00004 0.00819 0.00037 0.00856 -0.01018 D24 1.08110 0.00000 0.00825 -0.00015 0.00810 1.08920 D25 -2.07675 -0.00002 0.00905 -0.00100 0.00805 -2.06870 D26 0.01377 -0.00011 -0.00372 0.00179 -0.00193 0.01184 D27 -3.13446 0.00016 -0.00008 0.00350 0.00342 -3.13104 D28 3.13844 -0.00013 -0.00289 0.00092 -0.00198 3.13646 D29 -0.00979 0.00013 0.00075 0.00262 0.00337 -0.00642 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.011842 0.001800 NO RMS Displacement 0.003426 0.001200 NO Predicted change in Energy=-2.513320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512636 -0.425522 -1.752021 2 6 0 1.435822 -0.770369 -0.608895 3 1 0 -0.476551 -0.109330 -1.465615 4 6 0 0.905282 -1.971058 0.220959 5 1 0 2.425316 -1.005328 -0.982999 6 1 0 1.523494 0.090398 0.048624 7 6 0 0.938737 -3.255710 -0.569035 8 1 0 1.502816 -2.077989 1.119475 9 1 0 -0.114851 -1.756621 0.529696 10 1 0 0.378237 -3.250645 -1.486428 11 6 0 0.832121 -0.491318 -3.027469 12 1 0 0.132795 -0.234827 -3.800414 13 1 0 1.808766 -0.801130 -3.350987 14 6 0 1.607666 -4.332482 -0.214354 15 1 0 2.182419 -4.372083 0.693022 16 1 0 1.608163 -5.221446 -0.816093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509281 0.000000 3 H 1.077263 2.197296 0.000000 4 C 2.536829 1.552992 2.867058 0.000000 5 H 2.141475 1.083631 3.075152 2.166253 0.000000 6 H 2.128457 1.086710 2.516543 2.159047 1.754464 7 C 3.096930 2.534876 3.564631 1.508489 2.728644 8 H 3.457830 2.168322 3.804760 1.084348 2.534167 9 H 2.715105 2.161867 2.612596 1.087186 3.050431 10 H 2.840761 2.835546 3.255603 2.197792 3.079841 11 C 1.316497 2.508350 2.073143 3.570331 2.642411 12 H 2.092022 3.488621 2.416265 4.447772 3.713105 13 H 2.092302 2.767508 3.042349 3.865723 2.455443 14 C 4.339107 3.588014 4.872846 2.501833 3.511313 15 H 4.933736 3.901888 5.468171 2.760225 3.768697 16 H 5.007696 4.459228 5.558924 3.483467 4.297818 6 7 8 9 10 6 H 0.000000 7 C 3.452518 0.000000 8 H 2.418481 2.134544 0.000000 9 H 2.515369 2.136474 1.751560 0.000000 10 H 3.851047 1.075079 3.070917 2.557342 0.000000 11 C 3.206046 3.700962 4.490490 3.892450 3.192915 12 H 4.105472 4.496341 5.429503 4.596415 3.809190 13 H 3.526125 3.810665 4.659292 4.435421 3.394572 14 C 4.431491 1.316323 2.621610 3.186807 2.073654 15 H 4.556662 2.094236 2.430348 3.484934 3.043468 16 H 5.382433 2.091241 3.693080 4.096942 2.417876 11 12 13 14 15 11 C 0.000000 12 H 1.073447 0.000000 13 H 1.074469 1.825257 0.000000 14 C 4.823860 5.641440 4.727510 0.000000 15 H 5.543076 6.442733 5.407895 1.074821 0.000000 16 H 5.278876 5.995769 5.099521 1.073473 1.824449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696963 0.135494 -0.287425 2 6 0 0.659429 0.915995 0.482165 3 1 0 1.955527 0.539891 -1.251844 4 6 0 -0.702762 0.957807 -0.262464 5 1 0 0.515274 0.481984 1.464565 6 1 0 1.009757 1.935917 0.616208 7 6 0 -1.352760 -0.402366 -0.316971 8 1 0 -1.362563 1.659313 0.235897 9 1 0 -0.536063 1.325534 -1.271900 10 1 0 -0.773104 -1.174691 -0.789527 11 6 0 2.276769 -0.969210 0.132836 12 1 0 3.009012 -1.484899 -0.458920 13 1 0 2.045261 -1.401423 1.088911 14 6 0 -2.538361 -0.683196 0.181216 15 1 0 -3.143509 0.062094 0.664517 16 1 0 -2.955263 -1.670862 0.125960 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0118802 1.9294379 1.6592461 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6612395728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692661065 A.U. after 9 cycles Convg = 0.5185D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063331 0.000070191 -0.000032043 2 6 -0.000014148 0.000065303 -0.000074878 3 1 -0.000007808 -0.000048192 -0.000003065 4 6 -0.000044806 -0.000111287 0.000077475 5 1 0.000001227 0.000000256 0.000007232 6 1 -0.000000745 0.000005048 -0.000004851 7 6 0.000013145 -0.000002905 0.000027732 8 1 -0.000002194 -0.000014458 0.000016830 9 1 0.000010726 0.000012249 -0.000006279 10 1 0.000020481 0.000011059 -0.000012329 11 6 -0.000004364 0.000068610 0.000029375 12 1 -0.000006796 -0.000023140 -0.000007140 13 1 -0.000017300 -0.000043771 0.000003202 14 6 0.000007049 0.000019783 -0.000013648 15 1 0.000010025 0.000009580 -0.000020688 16 1 -0.000027823 -0.000018324 0.000013075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111287 RMS 0.000034263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000121395 RMS 0.000021178 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.18D-06 DEPred=-2.51D-06 R= 8.68D-01 SS= 1.41D+00 RLast= 2.36D-02 DXNew= 2.2584D+00 7.0894D-02 Trust test= 8.68D-01 RLast= 2.36D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00239 0.00274 0.01488 0.01922 Eigenvalues --- 0.02737 0.02768 0.03127 0.03872 0.04313 Eigenvalues --- 0.04802 0.05269 0.05387 0.08885 0.09106 Eigenvalues --- 0.12720 0.12795 0.14585 0.15932 0.15997 Eigenvalues --- 0.16000 0.16013 0.16221 0.20578 0.21461 Eigenvalues --- 0.22158 0.23210 0.27446 0.28588 0.30126 Eigenvalues --- 0.36581 0.37194 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37264 0.37323 0.37467 Eigenvalues --- 0.53920 0.57249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.87250484D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74856 0.18641 0.05810 0.00002 0.00691 Iteration 1 RMS(Cart)= 0.00117717 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85213 0.00000 0.00007 -0.00011 -0.00003 2.85209 R2 2.03573 -0.00001 0.00001 -0.00003 -0.00002 2.03571 R3 2.48782 -0.00003 0.00000 -0.00007 -0.00007 2.48775 R4 2.93473 0.00012 -0.00017 0.00053 0.00036 2.93509 R5 2.04777 0.00000 0.00003 -0.00003 0.00000 2.04776 R6 2.05358 0.00000 0.00004 -0.00004 0.00000 2.05359 R7 2.85063 -0.00001 0.00001 -0.00003 -0.00002 2.85061 R8 2.04912 0.00001 0.00004 -0.00002 0.00003 2.04915 R9 2.05448 -0.00001 0.00002 -0.00003 -0.00001 2.05447 R10 2.03160 0.00000 -0.00001 0.00002 0.00001 2.03161 R11 2.48749 -0.00002 0.00001 -0.00007 -0.00006 2.48743 R12 2.02852 0.00000 0.00000 0.00000 0.00001 2.02853 R13 2.03045 0.00000 0.00000 -0.00001 -0.00001 2.03044 R14 2.03112 -0.00001 -0.00001 -0.00002 -0.00002 2.03109 R15 2.02857 0.00001 0.00001 0.00001 0.00002 2.02859 A1 2.01237 -0.00001 0.00005 -0.00012 -0.00007 2.01230 A2 2.18208 0.00002 0.00004 0.00004 0.00008 2.18217 A3 2.08872 -0.00001 -0.00009 0.00007 -0.00002 2.08870 A4 1.95240 0.00002 0.00006 0.00002 0.00008 1.95248 A5 1.92474 0.00000 -0.00006 0.00001 -0.00004 1.92470 A6 1.90354 -0.00001 -0.00011 0.00014 0.00003 1.90357 A7 1.90581 -0.00001 0.00009 -0.00018 -0.00008 1.90573 A8 1.89298 0.00000 0.00013 -0.00010 0.00004 1.89302 A9 1.88279 0.00000 -0.00013 0.00011 -0.00002 1.88277 A10 1.95088 -0.00003 0.00019 -0.00028 -0.00010 1.95079 A11 1.90792 0.00002 0.00024 -0.00010 0.00014 1.90806 A12 1.89632 -0.00001 0.00000 -0.00014 -0.00013 1.89619 A13 1.91532 0.00000 0.00002 0.00003 0.00005 1.91537 A14 1.91506 0.00001 -0.00038 0.00043 0.00005 1.91511 A15 1.87675 0.00000 -0.00008 0.00008 0.00000 1.87675 A16 2.01674 -0.00001 -0.00006 0.00002 -0.00004 2.01670 A17 2.17341 0.00002 0.00009 -0.00001 0.00008 2.17349 A18 2.09292 -0.00001 -0.00003 -0.00001 -0.00004 2.09288 A19 2.12653 0.00001 0.00001 0.00003 0.00005 2.12658 A20 2.12551 -0.00001 0.00000 -0.00004 -0.00004 2.12547 A21 2.03114 0.00000 -0.00001 0.00001 -0.00001 2.03113 A22 2.12864 0.00000 0.00000 -0.00001 -0.00001 2.12863 A23 2.12540 0.00000 0.00003 -0.00003 0.00000 2.12540 A24 2.02914 0.00000 -0.00003 0.00004 0.00001 2.02915 D1 1.09008 -0.00001 -0.00005 0.00002 -0.00004 1.09005 D2 -3.06847 -0.00001 0.00007 -0.00019 -0.00012 -3.06859 D3 -1.00392 -0.00002 -0.00019 0.00003 -0.00015 -1.00407 D4 -2.04675 0.00002 0.00046 0.00085 0.00131 -2.04544 D5 0.07788 0.00002 0.00058 0.00065 0.00123 0.07911 D6 2.14243 0.00001 0.00032 0.00087 0.00119 2.14362 D7 3.13977 -0.00004 -0.00033 -0.00084 -0.00116 3.13860 D8 -0.00611 0.00003 0.00022 0.00008 0.00030 -0.00581 D9 0.00312 -0.00001 0.00020 0.00003 0.00024 0.00336 D10 3.14043 0.00006 0.00075 0.00095 0.00170 -3.14106 D11 1.18204 -0.00001 -0.00053 -0.00073 -0.00126 1.18078 D12 -2.97713 0.00000 -0.00022 -0.00095 -0.00117 -2.97830 D13 -0.93377 0.00000 -0.00018 -0.00099 -0.00117 -0.93494 D14 -0.95344 -0.00001 -0.00057 -0.00063 -0.00120 -0.95464 D15 1.17057 -0.00001 -0.00025 -0.00086 -0.00111 1.16947 D16 -3.06925 0.00000 -0.00021 -0.00090 -0.00111 -3.07036 D17 -3.00097 0.00000 -0.00054 -0.00061 -0.00115 -3.00212 D18 -0.87696 0.00000 -0.00022 -0.00083 -0.00105 -0.87801 D19 1.16640 0.00000 -0.00018 -0.00087 -0.00106 1.16534 D20 -1.01572 0.00001 -0.00027 0.00062 0.00035 -1.01537 D21 2.10957 0.00001 -0.00015 0.00033 0.00018 2.10974 D22 -3.13547 0.00000 -0.00071 0.00091 0.00020 -3.13526 D23 -0.01018 -0.00001 -0.00059 0.00062 0.00003 -0.01014 D24 1.08920 -0.00001 -0.00040 0.00055 0.00015 1.08935 D25 -2.06870 -0.00001 -0.00028 0.00026 -0.00002 -2.06871 D26 0.01184 -0.00002 -0.00042 -0.00015 -0.00057 0.01127 D27 -3.13104 -0.00003 -0.00083 0.00037 -0.00046 -3.13150 D28 3.13646 -0.00002 -0.00029 -0.00046 -0.00075 3.13572 D29 -0.00642 -0.00003 -0.00070 0.00006 -0.00064 -0.00706 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004357 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-1.968189D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512894 -0.425390 -1.751926 2 6 0 1.435682 -0.769689 -0.608337 3 1 0 -0.476613 -0.109834 -1.465963 4 6 0 0.905458 -1.970838 0.221409 5 1 0 2.425471 -1.004129 -0.981979 6 1 0 1.522616 0.091149 0.049190 7 6 0 0.938527 -3.255095 -0.569223 8 1 0 1.503306 -2.078210 1.119680 9 1 0 -0.114531 -1.756406 0.530598 10 1 0 0.377839 -3.249434 -1.486502 11 6 0 0.832523 -0.492290 -3.027243 12 1 0 0.133105 -0.237133 -3.800554 13 1 0 1.809014 -0.802996 -3.350354 14 6 0 1.607424 -4.332131 -0.215393 15 1 0 2.182908 -4.372129 0.691487 16 1 0 1.607245 -5.220907 -0.817424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509263 0.000000 3 H 1.077253 2.197226 0.000000 4 C 2.537039 1.553182 2.867173 0.000000 5 H 2.141427 1.083630 3.075076 2.166359 0.000000 6 H 2.128466 1.086711 2.516545 2.159244 1.754448 7 C 3.096318 2.534943 3.563626 1.508479 2.729143 8 H 3.458157 2.168604 3.805277 1.084363 2.533971 9 H 2.715729 2.161930 2.613151 1.087178 3.050479 10 H 2.839703 2.835372 3.253859 2.197760 3.080379 11 C 1.316462 2.508358 2.073091 3.570037 2.642455 12 H 2.092022 3.488634 2.416252 4.447296 3.713164 13 H 2.092244 2.767516 3.042285 3.864940 2.455539 14 C 4.338382 3.588160 4.871851 2.501850 3.511759 15 H 4.933149 3.901981 5.467614 2.760263 3.768654 16 H 5.006784 4.459427 5.557529 3.483479 4.298580 6 7 8 9 10 6 H 0.000000 7 C 3.452672 0.000000 8 H 2.419182 2.134579 0.000000 9 H 2.515047 2.136494 1.751563 0.000000 10 H 3.850760 1.075083 3.070933 2.557392 0.000000 11 C 3.206411 3.699486 4.490219 3.892703 3.190997 12 H 4.105975 4.494252 5.429154 4.596563 3.806400 13 H 3.526814 3.808573 4.658415 4.435178 3.392235 14 C 4.431997 1.316292 2.621721 3.186847 2.073603 15 H 4.557343 2.094192 2.430488 3.485128 3.043412 16 H 5.382947 2.091220 3.693199 4.096882 2.417811 11 12 13 14 15 11 C 0.000000 12 H 1.073452 0.000000 13 H 1.074465 1.825254 0.000000 14 C 4.821966 5.638794 4.724766 0.000000 15 H 5.541268 6.440366 5.405088 1.074808 0.000000 16 H 5.276677 5.992508 5.096506 1.073482 1.824452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696902 0.135366 -0.287293 2 6 0 0.659760 0.916723 0.481923 3 1 0 1.955221 0.538944 -1.252109 4 6 0 -0.702834 0.958295 -0.262378 5 1 0 0.515745 0.483471 1.464677 6 1 0 1.010375 1.936654 0.615154 7 6 0 -1.352261 -0.402134 -0.317031 8 1 0 -1.362816 1.659469 0.236243 9 1 0 -0.536411 1.326310 -1.271746 10 1 0 -0.772250 -1.174140 -0.789681 11 6 0 2.275595 -0.969861 0.133015 12 1 0 3.006851 -1.486706 -0.458960 13 1 0 2.043146 -1.402122 1.088836 14 6 0 -2.537627 -0.683651 0.181245 15 1 0 -3.142843 0.061114 0.665239 16 1 0 -2.954229 -1.671424 0.125462 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0062223 1.9305849 1.6597474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6683507824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692661195 A.U. after 8 cycles Convg = 0.3862D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014664 -0.000025240 0.000025078 2 6 0.000022687 0.000040369 -0.000027902 3 1 0.000000761 0.000016433 -0.000002240 4 6 -0.000026229 -0.000036644 0.000007285 5 1 0.000003851 -0.000003336 0.000006278 6 1 0.000000413 -0.000005391 0.000002743 7 6 -0.000004784 0.000023986 -0.000000192 8 1 0.000001474 0.000006320 -0.000001250 9 1 0.000002125 -0.000000891 -0.000008146 10 1 -0.000002967 -0.000000081 0.000010697 11 6 -0.000008871 -0.000023863 -0.000014421 12 1 0.000005056 0.000012146 0.000000201 13 1 0.000005877 0.000014122 -0.000000226 14 6 0.000031480 -0.000008221 -0.000006819 15 1 -0.000006858 -0.000004155 0.000002463 16 1 -0.000009351 -0.000005555 0.000006451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040369 RMS 0.000014649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030283 RMS 0.000007892 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.31D-07 DEPred=-1.97D-07 R= 6.64D-01 Trust test= 6.64D-01 RLast= 4.78D-03 DXMaxT set to 1.34D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00239 0.00306 0.01615 0.01939 Eigenvalues --- 0.02724 0.02892 0.03402 0.04090 0.04487 Eigenvalues --- 0.04821 0.05265 0.05389 0.08643 0.09113 Eigenvalues --- 0.12718 0.12851 0.14587 0.15935 0.15996 Eigenvalues --- 0.16000 0.16015 0.16219 0.20602 0.21739 Eigenvalues --- 0.22064 0.22923 0.26864 0.28216 0.29231 Eigenvalues --- 0.36576 0.37215 0.37216 0.37228 0.37230 Eigenvalues --- 0.37230 0.37233 0.37278 0.37304 0.37484 Eigenvalues --- 0.53902 0.57872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.31391729D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70559 0.24574 0.04377 0.00746 -0.00256 Iteration 1 RMS(Cart)= 0.00048914 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85209 0.00000 0.00003 -0.00003 0.00000 2.85209 R2 2.03571 0.00000 0.00001 0.00000 0.00000 2.03572 R3 2.48775 0.00001 0.00002 -0.00001 0.00001 2.48777 R4 2.93509 0.00003 -0.00011 0.00024 0.00013 2.93522 R5 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R6 2.05359 0.00000 0.00001 -0.00001 0.00000 2.05358 R7 2.85061 -0.00001 -0.00001 -0.00004 -0.00004 2.85057 R8 2.04915 0.00000 0.00000 0.00001 0.00000 2.04915 R9 2.05447 0.00000 0.00000 -0.00002 -0.00002 2.05445 R10 2.03161 -0.00001 -0.00001 0.00000 -0.00001 2.03160 R11 2.48743 0.00002 0.00002 0.00000 0.00003 2.48746 R12 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R13 2.03044 0.00000 0.00000 0.00000 0.00000 2.03045 R14 2.03109 0.00000 0.00001 -0.00001 -0.00001 2.03109 R15 2.02859 0.00000 0.00000 0.00001 0.00000 2.02859 A1 2.01230 0.00000 0.00004 -0.00003 0.00001 2.01231 A2 2.18217 0.00000 -0.00002 0.00004 0.00001 2.18218 A3 2.08870 0.00000 -0.00002 0.00000 -0.00002 2.08868 A4 1.95248 0.00000 -0.00002 0.00001 -0.00001 1.95247 A5 1.92470 0.00001 0.00001 0.00008 0.00009 1.92478 A6 1.90357 0.00000 -0.00004 0.00003 -0.00001 1.90356 A7 1.90573 0.00000 0.00003 -0.00005 -0.00002 1.90571 A8 1.89302 0.00000 0.00002 -0.00007 -0.00005 1.89297 A9 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A10 1.95079 0.00002 0.00003 -0.00001 0.00002 1.95081 A11 1.90806 -0.00001 0.00000 -0.00004 -0.00004 1.90802 A12 1.89619 0.00000 0.00004 -0.00007 -0.00003 1.89616 A13 1.91537 0.00000 -0.00001 0.00002 0.00002 1.91538 A14 1.91511 -0.00001 -0.00007 0.00006 -0.00001 1.91510 A15 1.87675 0.00001 0.00000 0.00003 0.00003 1.87678 A16 2.01670 -0.00001 0.00001 -0.00003 -0.00002 2.01668 A17 2.17349 0.00001 -0.00001 0.00004 0.00003 2.17352 A18 2.09288 0.00000 0.00000 0.00000 0.00000 2.09287 A19 2.12658 0.00000 -0.00002 0.00002 0.00001 2.12659 A20 2.12547 0.00000 0.00001 -0.00002 -0.00001 2.12546 A21 2.03113 0.00000 0.00001 -0.00001 0.00000 2.03113 A22 2.12863 0.00000 -0.00001 0.00001 0.00000 2.12863 A23 2.12540 0.00000 0.00001 -0.00001 0.00000 2.12540 A24 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 D1 1.09005 0.00000 0.00007 0.00014 0.00021 1.09026 D2 -3.06859 0.00000 0.00010 0.00013 0.00024 -3.06835 D3 -1.00407 0.00001 0.00008 0.00020 0.00029 -1.00379 D4 -2.04544 -0.00001 -0.00017 -0.00007 -0.00024 -2.04568 D5 0.07911 -0.00001 -0.00014 -0.00007 -0.00021 0.07890 D6 2.14362 0.00000 -0.00016 0.00000 -0.00016 2.14346 D7 3.13860 0.00002 0.00022 0.00026 0.00048 3.13909 D8 -0.00581 -0.00001 -0.00007 0.00011 0.00003 -0.00578 D9 0.00336 0.00001 -0.00003 0.00005 0.00002 0.00338 D10 -3.14106 -0.00002 -0.00033 -0.00010 -0.00043 -3.14149 D11 1.18078 0.00001 0.00036 0.00024 0.00060 1.18137 D12 -2.97830 0.00001 0.00037 0.00024 0.00061 -2.97769 D13 -0.93494 0.00000 0.00040 0.00021 0.00061 -0.93434 D14 -0.95464 0.00000 0.00033 0.00017 0.00051 -0.95414 D15 1.16947 0.00000 0.00035 0.00017 0.00052 1.16998 D16 -3.07036 0.00000 0.00038 0.00014 0.00052 -3.06985 D17 -3.00212 0.00000 0.00031 0.00024 0.00055 -3.00157 D18 -0.87801 0.00000 0.00033 0.00023 0.00056 -0.87745 D19 1.16534 0.00000 0.00036 0.00020 0.00056 1.16590 D20 -1.01537 -0.00001 -0.00079 0.00012 -0.00067 -1.01604 D21 2.10974 0.00000 -0.00075 0.00013 -0.00061 2.10913 D22 -3.13526 0.00000 -0.00081 0.00016 -0.00065 -3.13591 D23 -0.01014 0.00000 -0.00077 0.00018 -0.00059 -0.01074 D24 1.08935 0.00000 -0.00077 0.00008 -0.00069 1.08866 D25 -2.06871 0.00000 -0.00073 0.00009 -0.00064 -2.06935 D26 0.01127 0.00000 0.00017 -0.00007 0.00010 0.01137 D27 -3.13150 -0.00001 0.00000 -0.00036 -0.00036 -3.13187 D28 3.13572 0.00001 0.00022 -0.00006 0.00016 3.13587 D29 -0.00706 -0.00001 0.00005 -0.00035 -0.00030 -0.00736 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001786 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-3.212310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0773 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3165 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5532 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5085 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0872 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(7,14) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0745 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2962 -DE/DX = 0.0 ! ! A2 A(2,1,11) 125.029 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.6739 -DE/DX = 0.0 ! ! A4 A(1,2,4) 111.8688 -DE/DX = 0.0 ! ! A5 A(1,2,5) 110.2769 -DE/DX = 0.0 ! ! A6 A(1,2,6) 109.0665 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.1904 -DE/DX = 0.0 ! ! A8 A(4,2,6) 108.4622 -DE/DX = 0.0 ! ! A9 A(5,2,6) 107.8748 -DE/DX = 0.0 ! ! A10 A(2,4,7) 111.7719 -DE/DX = 0.0 ! ! A11 A(2,4,8) 109.3236 -DE/DX = 0.0 ! ! A12 A(2,4,9) 108.6435 -DE/DX = 0.0 ! ! A13 A(7,4,8) 109.7424 -DE/DX = 0.0 ! ! A14 A(7,4,9) 109.7275 -DE/DX = 0.0 ! ! A15 A(8,4,9) 107.5299 -DE/DX = 0.0 ! ! A16 A(4,7,10) 115.5486 -DE/DX = 0.0 ! ! A17 A(4,7,14) 124.5317 -DE/DX = 0.0 ! ! A18 A(10,7,14) 119.9131 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8439 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.7807 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3752 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.9614 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.7766 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.262 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 62.4552 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -175.8171 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -57.5293 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -117.1953 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 4.5324 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 122.8203 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 179.8288 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -0.3332 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 0.1925 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -179.9694 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) 67.6536 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) -170.644 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) -53.5684 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) -54.6969 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) 67.0055 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) -175.9189 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) -172.0087 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) -50.3063 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) 66.7693 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) -58.1766 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) 120.8795 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) -179.6373 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) -0.5812 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) 62.4154 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) -118.5286 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) 0.6458 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) -179.422 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) 179.6633 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) -0.4045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512894 -0.425390 -1.751926 2 6 0 1.435682 -0.769689 -0.608337 3 1 0 -0.476613 -0.109834 -1.465963 4 6 0 0.905458 -1.970838 0.221409 5 1 0 2.425471 -1.004129 -0.981979 6 1 0 1.522616 0.091149 0.049190 7 6 0 0.938527 -3.255095 -0.569223 8 1 0 1.503306 -2.078210 1.119680 9 1 0 -0.114531 -1.756406 0.530598 10 1 0 0.377839 -3.249434 -1.486502 11 6 0 0.832523 -0.492290 -3.027243 12 1 0 0.133105 -0.237133 -3.800554 13 1 0 1.809014 -0.802996 -3.350354 14 6 0 1.607424 -4.332131 -0.215393 15 1 0 2.182908 -4.372129 0.691487 16 1 0 1.607245 -5.220907 -0.817424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509263 0.000000 3 H 1.077253 2.197226 0.000000 4 C 2.537039 1.553182 2.867173 0.000000 5 H 2.141427 1.083630 3.075076 2.166359 0.000000 6 H 2.128466 1.086711 2.516545 2.159244 1.754448 7 C 3.096318 2.534943 3.563626 1.508479 2.729143 8 H 3.458157 2.168604 3.805277 1.084363 2.533971 9 H 2.715729 2.161930 2.613151 1.087178 3.050479 10 H 2.839703 2.835372 3.253859 2.197760 3.080379 11 C 1.316462 2.508358 2.073091 3.570037 2.642455 12 H 2.092022 3.488634 2.416252 4.447296 3.713164 13 H 2.092244 2.767516 3.042285 3.864940 2.455539 14 C 4.338382 3.588160 4.871851 2.501850 3.511759 15 H 4.933149 3.901981 5.467614 2.760263 3.768654 16 H 5.006784 4.459427 5.557529 3.483479 4.298580 6 7 8 9 10 6 H 0.000000 7 C 3.452672 0.000000 8 H 2.419182 2.134579 0.000000 9 H 2.515047 2.136494 1.751563 0.000000 10 H 3.850760 1.075083 3.070933 2.557392 0.000000 11 C 3.206411 3.699486 4.490219 3.892703 3.190997 12 H 4.105975 4.494252 5.429154 4.596563 3.806400 13 H 3.526814 3.808573 4.658415 4.435178 3.392235 14 C 4.431997 1.316292 2.621721 3.186847 2.073603 15 H 4.557343 2.094192 2.430488 3.485128 3.043412 16 H 5.382947 2.091220 3.693199 4.096882 2.417811 11 12 13 14 15 11 C 0.000000 12 H 1.073452 0.000000 13 H 1.074465 1.825254 0.000000 14 C 4.821966 5.638794 4.724766 0.000000 15 H 5.541268 6.440366 5.405088 1.074808 0.000000 16 H 5.276677 5.992508 5.096506 1.073482 1.824452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696902 0.135366 -0.287293 2 6 0 0.659760 0.916723 0.481923 3 1 0 1.955221 0.538944 -1.252109 4 6 0 -0.702834 0.958295 -0.262378 5 1 0 0.515745 0.483471 1.464677 6 1 0 1.010375 1.936654 0.615154 7 6 0 -1.352261 -0.402134 -0.317031 8 1 0 -1.362816 1.659469 0.236243 9 1 0 -0.536411 1.326310 -1.271746 10 1 0 -0.772250 -1.174140 -0.789681 11 6 0 2.275595 -0.969861 0.133015 12 1 0 3.006851 -1.486706 -0.458960 13 1 0 2.043146 -1.402122 1.088836 14 6 0 -2.537627 -0.683651 0.181245 15 1 0 -3.142843 0.061114 0.665239 16 1 0 -2.954229 -1.671424 0.125462 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0062223 1.9305849 1.6597474 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09977 -1.04993 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60049 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36989 -0.35247 Alpha virt. eigenvalues -- 0.18422 0.19630 0.29151 0.30098 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36381 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43555 0.50520 0.52542 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86675 0.87431 0.94276 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04078 Alpha virt. eigenvalues -- 1.08680 1.10367 1.11576 1.11996 1.14075 Alpha virt. eigenvalues -- 1.17227 1.19477 1.29576 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38378 1.40008 1.40323 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53719 1.59669 1.63887 1.66026 Alpha virt. eigenvalues -- 1.73922 1.77062 2.01323 2.08162 2.32998 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288906 0.270173 0.397755 -0.091471 -0.048867 -0.048691 2 C 0.270173 5.455941 -0.040633 0.248858 0.388731 0.386857 3 H 0.397755 -0.040633 0.460407 0.000040 0.002210 -0.000655 4 C -0.091471 0.248858 0.000040 5.462597 -0.041346 -0.044835 5 H -0.048867 0.388731 0.002210 -0.041346 0.489440 -0.021922 6 H -0.048691 0.386857 -0.000655 -0.044835 -0.021922 0.503820 7 C -0.000184 -0.090471 0.000154 0.265673 -0.000312 0.004086 8 H 0.003525 -0.037506 -0.000037 0.393966 -0.000748 -0.002190 9 H -0.001453 -0.048720 0.001978 0.383741 0.003158 -0.000461 10 H 0.004264 -0.001731 0.000078 -0.039525 0.000339 0.000021 11 C 0.541976 -0.078903 -0.041057 0.000613 0.001850 0.001061 12 H -0.051580 0.002579 -0.002096 -0.000071 0.000054 -0.000063 13 H -0.054379 -0.001787 0.002299 0.000001 0.002248 0.000055 14 C 0.000198 0.000543 0.000000 -0.080360 0.000861 -0.000026 15 H -0.000001 0.000012 0.000000 -0.001841 0.000046 -0.000001 16 H 0.000001 -0.000070 0.000000 0.002671 -0.000011 0.000001 7 8 9 10 11 12 1 C -0.000184 0.003525 -0.001453 0.004264 0.541976 -0.051580 2 C -0.090471 -0.037506 -0.048720 -0.001731 -0.078903 0.002579 3 H 0.000154 -0.000037 0.001978 0.000078 -0.041057 -0.002096 4 C 0.265673 0.393966 0.383741 -0.039525 0.000613 -0.000071 5 H -0.000312 -0.000748 0.003158 0.000339 0.001850 0.000054 6 H 0.004086 -0.002190 -0.000461 0.000021 0.001061 -0.000063 7 C 5.290737 -0.050610 -0.048369 0.394980 0.000107 0.000002 8 H -0.050610 0.491663 -0.023286 0.002172 -0.000048 0.000001 9 H -0.048369 -0.023286 0.514269 -0.000046 0.000180 0.000000 10 H 0.394980 0.002172 -0.000046 0.441857 0.001677 0.000035 11 C 0.000107 -0.000048 0.000180 0.001677 5.195652 0.395995 12 H 0.000002 0.000001 0.000000 0.000035 0.395995 0.466342 13 H 0.000067 0.000000 0.000006 0.000050 0.399409 -0.021369 14 C 0.544566 0.001973 0.000662 -0.038969 0.000054 0.000000 15 H -0.054821 0.002396 0.000083 0.002189 0.000000 0.000000 16 H -0.051776 0.000058 -0.000066 -0.001941 0.000000 0.000000 13 14 15 16 1 C -0.054379 0.000198 -0.000001 0.000001 2 C -0.001787 0.000543 0.000012 -0.000070 3 H 0.002299 0.000000 0.000000 0.000000 4 C 0.000001 -0.080360 -0.001841 0.002671 5 H 0.002248 0.000861 0.000046 -0.000011 6 H 0.000055 -0.000026 -0.000001 0.000001 7 C 0.000067 0.544566 -0.054821 -0.051776 8 H 0.000000 0.001973 0.002396 0.000058 9 H 0.000006 0.000662 0.000083 -0.000066 10 H 0.000050 -0.038969 0.002189 -0.001941 11 C 0.399409 0.000054 0.000000 0.000000 12 H -0.021369 0.000000 0.000000 0.000000 13 H 0.464950 0.000004 0.000000 0.000000 14 C 0.000004 5.195733 0.399799 0.396780 15 H 0.000000 0.399799 0.472548 -0.021971 16 H 0.000000 0.396780 -0.021971 0.467845 Mulliken atomic charges: 1 1 C -0.210172 2 C -0.453875 3 H 0.219558 4 C -0.458712 5 H 0.224269 6 H 0.222944 7 C -0.203830 8 H 0.218671 9 H 0.218322 10 H 0.234550 11 C -0.418565 12 H 0.210170 13 H 0.208447 14 C -0.421819 15 H 0.201563 16 H 0.208479 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009386 2 C -0.006662 4 C -0.021718 7 C 0.030720 11 C 0.000052 14 C -0.011778 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 771.9649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1586 Y= 0.2965 Z= -0.0516 Tot= 0.3402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0520 YY= -37.4368 ZZ= -39.2186 XY= -0.8912 XZ= -2.1015 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1495 YY= 1.4657 ZZ= -0.3162 XY= -0.8912 XZ= -2.1015 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7620 YYY= -0.4769 ZZZ= -0.0853 XYY= -0.1291 XXY= -4.9241 XXZ= 1.0550 XZZ= 4.0084 YZZ= 0.8153 YYZ= 0.1322 XYZ= -1.8056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7423 YYYY= -212.9448 ZZZZ= -89.9885 XXXY= -11.2235 XXXZ= -30.2785 YYYX= 2.8030 YYYZ= 1.4215 ZZZX= -2.5803 ZZZY= -2.9708 XXYY= -148.5133 XXZZ= -145.8470 YYZZ= -50.9681 XXYZ= 1.3002 YYXZ= 0.0166 ZZXY= -3.3573 N-N= 2.176683507824D+02 E-N=-9.735535267672D+02 KE= 2.312811413940D+02 1|1|UNPC-JAKE-PC|FOpt|RHF|3-21G|C6H10|JAKE|05-Feb-2014|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,1|C,0.5128940622,-0.42538 96146,-1.7519260826|C,1.4356815891,-0.7696892914,-0.6083368227|H,-0.47 66129324,-0.1098338447,-1.4659631211|C,0.905457533,-1.9708382482,0.221 408772|H,2.4254709785,-1.0041287454,-0.9819792321|H,1.5226161733,0.091 149034,0.0491896764|C,0.9385266653,-3.2550953381,-0.5692230493|H,1.503 3058684,-2.0782098186,1.119680155|H,-0.1145311583,-1.7564055383,0.5305 98136|H,0.3778394039,-3.2494335439,-1.4865024128|C,0.8325227404,-0.492 2896894,-3.0272434966|H,0.1331052504,-0.2371329126,-3.800553554|H,1.80 90143617,-0.8029963386,-3.3503540676|C,1.6074241293,-4.3321308696,-0.2 153929663|H,2.1829080577,-4.3721286723,0.6914869915|H,1.6072447677,-5. 2209066381,-0.8174239358||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6 926612|RMSD=3.862e-009|RMSF=1.465e-005|Dipole=-0.0285371,0.1126444,0.0 664189|Quadrupole=0.2159125,-1.2048341,0.9889216,-1.1873258,0.750378,0 .8188979|PG=C01 [X(C6H10)]||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 05 22:23:34 2014.