Entering Link 1 = C:\G09W\l1.exe PID= 2292. 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 03-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\tutorial\transition_c2h_ reopt.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=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; -------------------- transition_c2h_reopt -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.41246 -0.00003 0.27767 H -1.80416 0.00001 1.27968 C -0.9771 -1.2062 -0.25669 H -0.82314 -1.27816 -1.31741 H -1.30064 -2.12576 0.19879 C -0.97703 1.20613 -0.25675 H -1.3007 2.12578 0.19842 H -0.8232 1.27776 -1.31749 C 1.41251 0.00007 -0.27768 H 1.80434 0.00011 -1.27964 C 0.97716 -1.20612 0.25668 H 0.82305 -1.27808 1.31739 H 1.30092 -2.12565 -0.1987 C 0.97693 1.2062 0.25675 H 1.30045 2.1259 -0.19843 H 0.82303 1.27785 1.31749 The following ModRedundant input section has been read: B 3 11 2.2000 F B 6 14 2.2000 F Iteration 1 RMS(Cart)= 0.01154599 RMS(Int)= 0.03697910 Iteration 2 RMS(Cart)= 0.00438040 RMS(Int)= 0.03563985 Iteration 3 RMS(Cart)= 0.00161171 RMS(Int)= 0.03538881 Iteration 4 RMS(Cart)= 0.00059460 RMS(Int)= 0.03533067 Iteration 5 RMS(Cart)= 0.00021942 RMS(Int)= 0.03531396 Iteration 6 RMS(Cart)= 0.00008098 RMS(Int)= 0.03530844 Iteration 7 RMS(Cart)= 0.00002989 RMS(Int)= 0.03530649 Iteration 8 RMS(Cart)= 0.00001103 RMS(Int)= 0.03530578 Iteration 9 RMS(Cart)= 0.00000407 RMS(Int)= 0.03530552 Iteration 10 RMS(Cart)= 0.00000150 RMS(Int)= 0.03530543 Iteration 11 RMS(Cart)= 0.00000055 RMS(Int)= 0.03530539 Iteration 1 RMS(Cart)= 0.01162611 RMS(Int)= 0.02300433 Iteration 2 RMS(Cart)= 0.00853044 RMS(Int)= 0.02507243 Iteration 3 RMS(Cart)= 0.00539317 RMS(Int)= 0.02882770 Iteration 4 RMS(Cart)= 0.00341184 RMS(Int)= 0.03184586 Iteration 5 RMS(Cart)= 0.00215929 RMS(Int)= 0.03393992 Iteration 6 RMS(Cart)= 0.00136693 RMS(Int)= 0.03532477 Iteration 7 RMS(Cart)= 0.00086547 RMS(Int)= 0.03622227 Iteration 8 RMS(Cart)= 0.00054804 RMS(Int)= 0.03679819 Iteration 9 RMS(Cart)= 0.00034705 RMS(Int)= 0.03716578 Iteration 10 RMS(Cart)= 0.00021979 RMS(Int)= 0.03739970 Iteration 11 RMS(Cart)= 0.00013919 RMS(Int)= 0.03754828 Iteration 12 RMS(Cart)= 0.00008815 RMS(Int)= 0.03764255 Iteration 13 RMS(Cart)= 0.00005583 RMS(Int)= 0.03770232 Iteration 14 RMS(Cart)= 0.00003536 RMS(Int)= 0.03774021 Iteration 15 RMS(Cart)= 0.00002239 RMS(Int)= 0.03776421 Iteration 16 RMS(Cart)= 0.00001418 RMS(Int)= 0.03777942 Iteration 17 RMS(Cart)= 0.00000898 RMS(Int)= 0.03778905 Iteration 18 RMS(Cart)= 0.00000569 RMS(Int)= 0.03779515 Iteration 19 RMS(Cart)= 0.00000360 RMS(Int)= 0.03779902 Iteration 20 RMS(Cart)= 0.00000228 RMS(Int)= 0.03780147 Iteration 21 RMS(Cart)= 0.00000145 RMS(Int)= 0.03780302 Iteration 22 RMS(Cart)= 0.00000092 RMS(Int)= 0.03780400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 estimate D2E/DX2 ! ! R2 R(1,3) 1.3892 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.0545 estimate D2E/DX2 ! ! R5 R(3,5) 1.0314 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 Frozen ! ! R7 R(3,12) 2.4703 estimate D2E/DX2 ! ! R8 R(3,13) 2.5376 estimate D2E/DX2 ! ! R9 R(4,11) 2.4704 estimate D2E/DX2 ! ! R10 R(5,11) 2.5375 estimate D2E/DX2 ! ! R11 R(6,7) 1.0313 estimate D2E/DX2 ! ! R12 R(6,8) 1.0544 estimate D2E/DX2 ! ! R13 R(6,14) 2.2 Frozen ! ! R14 R(6,15) 2.5374 estimate D2E/DX2 ! ! R15 R(6,16) 2.4705 estimate D2E/DX2 ! ! R16 R(7,14) 2.5375 estimate D2E/DX2 ! ! R17 R(8,14) 2.4705 estimate D2E/DX2 ! ! R18 R(9,10) 1.0758 estimate D2E/DX2 ! ! R19 R(9,11) 1.3893 estimate D2E/DX2 ! ! R20 R(9,14) 1.3893 estimate D2E/DX2 ! ! R21 R(11,12) 1.0545 estimate D2E/DX2 ! ! R22 R(11,13) 1.0314 estimate D2E/DX2 ! ! R23 R(14,15) 1.0313 estimate D2E/DX2 ! ! R24 R(14,16) 1.0544 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.8969 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.8979 estimate D2E/DX2 ! ! A3 A(3,1,6) 118.7269 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.7374 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.8689 estimate D2E/DX2 ! ! A6 A(1,3,11) 102.8647 estimate D2E/DX2 ! ! A7 A(1,3,12) 91.4707 estimate D2E/DX2 ! ! A8 A(1,3,13) 126.6668 estimate D2E/DX2 ! ! A9 A(4,3,5) 114.6017 estimate D2E/DX2 ! ! A10 A(4,3,12) 116.9658 estimate D2E/DX2 ! ! A11 A(4,3,13) 79.6967 estimate D2E/DX2 ! ! A12 A(5,3,12) 83.5404 estimate D2E/DX2 ! ! A13 A(5,3,13) 83.3945 estimate D2E/DX2 ! ! A14 A(12,3,13) 41.0085 estimate D2E/DX2 ! ! A15 A(1,6,7) 120.8821 estimate D2E/DX2 ! ! A16 A(1,6,8) 119.7259 estimate D2E/DX2 ! ! A17 A(1,6,14) 102.8627 estimate D2E/DX2 ! ! A18 A(1,6,15) 126.6659 estimate D2E/DX2 ! ! A19 A(1,6,16) 91.4627 estimate D2E/DX2 ! ! A20 A(7,6,8) 114.598 estimate D2E/DX2 ! ! A21 A(7,6,15) 83.3815 estimate D2E/DX2 ! ! A22 A(7,6,16) 83.5547 estimate D2E/DX2 ! ! A23 A(8,6,15) 79.7135 estimate D2E/DX2 ! ! A24 A(8,6,16) 116.9697 estimate D2E/DX2 ! ! A25 A(15,6,16) 41.0059 estimate D2E/DX2 ! ! A26 A(10,9,11) 118.8982 estimate D2E/DX2 ! ! A27 A(10,9,14) 118.9018 estimate D2E/DX2 ! ! A28 A(11,9,14) 118.7226 estimate D2E/DX2 ! ! A29 A(3,11,9) 102.8687 estimate D2E/DX2 ! ! A30 A(4,11,5) 41.0089 estimate D2E/DX2 ! ! A31 A(4,11,9) 91.4749 estimate D2E/DX2 ! ! A32 A(4,11,12) 116.9552 estimate D2E/DX2 ! ! A33 A(4,11,13) 83.5503 estimate D2E/DX2 ! ! A34 A(5,11,9) 126.6726 estimate D2E/DX2 ! ! A35 A(5,11,12) 79.6868 estimate D2E/DX2 ! ! A36 A(5,11,13) 83.4016 estimate D2E/DX2 ! ! A37 A(9,11,12) 119.7402 estimate D2E/DX2 ! ! A38 A(9,11,13) 120.8662 estimate D2E/DX2 ! ! A39 A(12,11,13) 114.5997 estimate D2E/DX2 ! ! A40 A(6,14,9) 102.8653 estimate D2E/DX2 ! ! A41 A(7,14,8) 41.005 estimate D2E/DX2 ! ! A42 A(7,14,9) 126.6676 estimate D2E/DX2 ! ! A43 A(7,14,15) 83.3781 estimate D2E/DX2 ! ! A44 A(7,14,16) 79.7101 estimate D2E/DX2 ! ! A45 A(8,14,9) 91.4646 estimate D2E/DX2 ! ! A46 A(8,14,15) 83.5521 estimate D2E/DX2 ! ! A47 A(8,14,16) 116.9657 estimate D2E/DX2 ! ! A48 A(9,14,15) 120.8827 estimate D2E/DX2 ! ! A49 A(9,14,16) 119.7286 estimate D2E/DX2 ! ! A50 A(15,14,16) 114.5965 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 168.8455 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 14.6821 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -91.4276 estimate D2E/DX2 ! ! D4 D(2,1,3,12) -68.67 estimate D2E/DX2 ! ! D5 D(2,1,3,13) -91.4548 estimate D2E/DX2 ! ! D6 D(6,1,3,4) -32.4097 estimate D2E/DX2 ! ! D7 D(6,1,3,5) 173.4269 estimate D2E/DX2 ! ! D8 D(6,1,3,11) 67.3173 estimate D2E/DX2 ! ! D9 D(6,1,3,12) 90.0748 estimate D2E/DX2 ! ! D10 D(6,1,3,13) 67.29 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -14.6915 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -168.8489 estimate D2E/DX2 ! ! D13 D(2,1,6,14) 91.4222 estimate D2E/DX2 ! ! D14 D(2,1,6,15) 91.4377 estimate D2E/DX2 ! ! D15 D(2,1,6,16) 68.6719 estimate D2E/DX2 ! ! D16 D(3,1,6,7) -173.4361 estimate D2E/DX2 ! ! D17 D(3,1,6,8) 32.4065 estimate D2E/DX2 ! ! D18 D(3,1,6,14) -67.3224 estimate D2E/DX2 ! ! D19 D(3,1,6,15) -67.3069 estimate D2E/DX2 ! ! D20 D(3,1,6,16) -90.0727 estimate D2E/DX2 ! ! D21 D(1,3,11,9) -56.0881 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 56.0993 estimate D2E/DX2 ! ! D23 D(10,9,11,3) -91.434 estimate D2E/DX2 ! ! D24 D(10,9,11,4) -68.6784 estimate D2E/DX2 ! ! D25 D(10,9,11,5) -91.4619 estimate D2E/DX2 ! ! D26 D(10,9,11,12) 168.846 estimate D2E/DX2 ! ! D27 D(10,9,11,13) 14.688 estimate D2E/DX2 ! ! D28 D(14,9,11,3) 67.314 estimate D2E/DX2 ! ! D29 D(14,9,11,4) 90.0696 estimate D2E/DX2 ! ! D30 D(14,9,11,5) 67.2861 estimate D2E/DX2 ! ! D31 D(14,9,11,12) -32.406 estimate D2E/DX2 ! ! D32 D(14,9,11,13) 173.436 estimate D2E/DX2 ! ! D33 D(10,9,14,6) 91.4288 estimate D2E/DX2 ! ! D34 D(10,9,14,7) 91.4443 estimate D2E/DX2 ! ! D35 D(10,9,14,8) 68.6797 estimate D2E/DX2 ! ! D36 D(10,9,14,15) -14.6819 estimate D2E/DX2 ! ! D37 D(10,9,14,16) -168.8437 estimate D2E/DX2 ! ! D38 D(11,9,14,6) -67.3184 estimate D2E/DX2 ! ! D39 D(11,9,14,7) -67.303 estimate D2E/DX2 ! ! D40 D(11,9,14,8) -90.0676 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -173.4291 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 32.4091 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519632 -0.000034 0.287033 2 1 0 -1.905550 -0.000015 1.291283 3 6 0 -1.069046 -1.195373 -0.258986 4 1 0 -0.854654 -1.251536 -1.289903 5 1 0 -1.300817 -2.098819 0.181206 6 6 0 -1.069104 1.195296 -0.259083 7 1 0 -1.300899 2.098815 0.180756 8 1 0 -0.854733 1.251170 -1.289960 9 6 0 1.519689 0.000075 -0.287043 10 1 0 1.905740 0.000095 -1.291241 11 6 0 1.069105 -1.195280 0.258979 12 1 0 0.854559 -1.251457 1.289881 13 1 0 1.301090 -2.098710 -0.181123 14 6 0 1.068998 1.195376 0.259084 15 1 0 1.300651 2.098930 -0.180763 16 1 0 0.854563 1.251261 1.289955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389244 2.128839 0.000000 4 H 2.120184 3.055031 1.054471 0.000000 5 H 2.112812 2.450092 1.031359 1.755310 0.000000 6 C 1.389255 2.128860 2.390668 2.663750 3.331476 7 H 2.112890 2.450299 3.331486 3.686031 4.197634 8 H 2.120026 3.054914 2.663533 2.502706 3.685884 9 C 3.093062 3.771389 2.851566 2.865268 3.546810 10 H 3.771488 4.603842 3.368092 3.030900 4.105550 11 C 2.851484 3.367920 2.199995 2.470435 2.537510 12 H 2.865056 3.030563 2.470301 3.094623 2.567650 13 H 3.546842 4.105490 2.537642 2.567943 2.627014 14 C 2.851454 3.367838 3.248893 3.476661 4.058793 15 H 3.546615 4.105146 4.058819 4.135354 4.951742 16 H 2.865029 3.030498 3.476421 3.980086 4.134975 6 7 8 9 10 6 C 0.000000 7 H 1.031278 0.000000 8 H 1.054412 1.755156 0.000000 9 C 2.851523 3.546726 2.865129 0.000000 10 H 3.368019 4.105354 3.030743 1.075848 0.000000 11 C 3.248874 4.058830 3.476419 1.389258 2.128864 12 H 3.476545 4.135273 3.980000 2.120240 3.055086 13 H 4.058864 4.951820 4.135069 2.112795 2.450091 14 C 2.199995 2.537469 2.470504 1.389288 2.128929 15 H 2.537406 2.626549 2.568014 2.112929 2.450388 16 H 2.470455 2.568013 3.094779 2.120090 3.054989 11 12 13 14 15 11 C 0.000000 12 H 1.054487 0.000000 13 H 1.031355 1.755300 0.000000 14 C 2.390656 2.663741 3.331464 0.000000 15 H 3.331488 3.686040 4.197641 1.031280 0.000000 16 H 2.663551 2.502718 3.685887 1.054420 1.755150 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 -1.519632 0.000004 0.287033 2 1 0 -1.905551 0.000033 1.291283 3 6 0 -1.069077 -1.195347 -0.258986 4 1 0 -0.854687 -1.251516 -1.289903 5 1 0 -1.300872 -2.098786 0.181206 6 6 0 -1.069073 1.195322 -0.259083 7 1 0 -1.300844 2.098847 0.180756 8 1 0 -0.854701 1.251190 -1.289960 9 6 0 1.519689 0.000033 -0.287043 10 1 0 1.905740 0.000043 -1.291241 11 6 0 1.069074 -1.195310 0.258979 12 1 0 0.854526 -1.251481 1.289881 13 1 0 1.301035 -2.098746 -0.181122 14 6 0 1.069029 1.195346 0.259084 15 1 0 1.300706 2.098894 -0.180763 16 1 0 0.854595 1.251236 1.289955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6778792 3.5398463 2.2967565 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 227.8225222885 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) = -231.604338248 A.U. after 11 cycles Convg = 0.3258D-08 -V/T = 2.0008 ********************************************************************** 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 -- -11.16413 -11.16350 -11.16325 -11.16298 -11.15684 Alpha occ. eigenvalues -- -11.15674 -1.08911 -1.04175 -0.94555 -0.88445 Alpha occ. eigenvalues -- -0.77018 -0.75294 -0.66126 -0.64770 -0.60481 Alpha occ. eigenvalues -- -0.57859 -0.53661 -0.51713 -0.51457 -0.49944 Alpha occ. eigenvalues -- -0.47762 -0.30646 -0.29612 Alpha virt. eigenvalues -- 0.15854 0.16278 0.29015 0.29308 0.31816 Alpha virt. eigenvalues -- 0.31842 0.33019 0.33638 0.38074 0.39265 Alpha virt. eigenvalues -- 0.39670 0.39688 0.42204 0.53355 0.53808 Alpha virt. eigenvalues -- 0.57383 0.57666 0.86554 0.87321 0.89068 Alpha virt. eigenvalues -- 0.93203 0.99521 0.99523 1.05409 1.05987 Alpha virt. eigenvalues -- 1.07554 1.07816 1.11981 1.13215 1.18356 Alpha virt. eigenvalues -- 1.23652 1.28992 1.31669 1.32724 1.35888 Alpha virt. eigenvalues -- 1.36964 1.38799 1.41042 1.45143 1.45674 Alpha virt. eigenvalues -- 1.47665 1.52066 1.63011 1.63076 1.63162 Alpha virt. eigenvalues -- 1.75367 1.86837 1.92291 2.20532 2.29590 Alpha virt. eigenvalues -- 2.68558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.247930 0.405429 0.446021 -0.049547 -0.045221 0.445997 2 H 0.405429 0.464516 -0.040260 0.002168 -0.001878 -0.040257 3 C 0.446021 -0.040260 5.305602 0.397068 0.390471 -0.116237 4 H -0.049547 0.002168 0.397068 0.465729 -0.025736 0.000142 5 H -0.045221 -0.001878 0.390471 -0.025736 0.467572 0.003555 6 C 0.445997 -0.040257 -0.116237 0.000142 0.003555 5.305578 7 H -0.045196 -0.001877 0.003553 -0.000008 -0.000066 0.390473 8 H -0.049570 0.002169 0.000142 0.001861 -0.000008 0.397071 9 C -0.024426 -0.000071 -0.030361 -0.003627 0.000501 -0.030363 10 H -0.000071 0.000002 0.000064 0.000242 -0.000009 0.000065 11 C -0.030368 0.000065 0.099937 -0.012107 -0.008602 -0.020567 12 H -0.003629 0.000242 -0.012116 0.000649 -0.000365 0.000313 13 H 0.000501 -0.000009 -0.008598 -0.000364 0.000153 0.000198 14 C -0.030369 0.000064 -0.020569 0.000313 0.000198 0.099969 15 H 0.000501 -0.000009 0.000198 -0.000007 0.000000 -0.008603 16 H -0.003629 0.000243 0.000313 0.000005 -0.000007 -0.012107 7 8 9 10 11 12 1 C -0.045196 -0.049570 -0.024426 -0.000071 -0.030368 -0.003629 2 H -0.001877 0.002169 -0.000071 0.000002 0.000065 0.000242 3 C 0.003553 0.000142 -0.030361 0.000064 0.099937 -0.012116 4 H -0.000008 0.001861 -0.003627 0.000242 -0.012107 0.000649 5 H -0.000066 -0.000008 0.000501 -0.000009 -0.008602 -0.000365 6 C 0.390473 0.397071 -0.030363 0.000065 -0.020567 0.000313 7 H 0.467536 -0.025744 0.000500 -0.000009 0.000198 -0.000007 8 H -0.025744 0.465755 -0.003627 0.000242 0.000313 0.000005 9 C 0.000500 -0.003627 5.247913 0.405430 0.446017 -0.049539 10 H -0.000009 0.000242 0.405430 0.464494 -0.040257 0.002168 11 C 0.000198 0.000313 0.446017 -0.040257 5.305596 0.397068 12 H -0.000007 0.000005 -0.049539 0.002168 0.397068 0.465734 13 H 0.000000 -0.000007 -0.045223 -0.001878 0.390470 -0.025739 14 C -0.008604 -0.012104 0.446004 -0.040247 -0.116244 0.000143 15 H 0.000154 -0.000364 -0.045192 -0.001876 0.003553 -0.000008 16 H -0.000364 0.000649 -0.049562 0.002169 0.000141 0.001860 13 14 15 16 1 C 0.000501 -0.030369 0.000501 -0.003629 2 H -0.000009 0.000064 -0.000009 0.000243 3 C -0.008598 -0.020569 0.000198 0.000313 4 H -0.000364 0.000313 -0.000007 0.000005 5 H 0.000153 0.000198 0.000000 -0.000007 6 C 0.000198 0.099969 -0.008603 -0.012107 7 H 0.000000 -0.008604 0.000154 -0.000364 8 H -0.000007 -0.012104 -0.000364 0.000649 9 C -0.045223 0.446004 -0.045192 -0.049562 10 H -0.001878 -0.040247 -0.001876 0.002169 11 C 0.390470 -0.116244 0.003553 0.000141 12 H -0.025739 0.000143 -0.000008 0.001860 13 H 0.467581 0.003555 -0.000066 -0.000008 14 C 0.003555 5.305570 0.390467 0.397071 15 H -0.000066 0.390467 0.467540 -0.025746 16 H -0.000008 0.397071 -0.025746 0.465751 Mulliken atomic charges: 1 1 C -0.264352 2 H 0.209461 3 C -0.415228 4 H 0.223220 5 H 0.219443 6 C -0.415226 7 H 0.219461 8 H 0.223218 9 C -0.264375 10 H 0.209471 11 C -0.415213 12 H 0.223221 13 H 0.219436 14 C -0.415217 15 H 0.219461 16 H 0.223221 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054892 3 C 0.027434 6 C 0.027452 9 C -0.054904 11 C 0.027444 14 C 0.027465 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 596.9751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0423 YY= -35.4745 ZZ= -36.6195 XY= -0.0004 XZ= -2.2805 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3302 YY= 3.2376 ZZ= 2.0926 XY= -0.0004 XZ= -2.2805 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 0.0043 ZZZ= -0.0001 XYY= -0.0002 XXY= 0.0005 XXZ= -0.0015 XZZ= -0.0004 YZZ= -0.0011 YYZ= 0.0004 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -455.3233 YYYY= -297.7494 ZZZZ= -85.1758 XXXY= -0.0035 XXXZ= -15.8766 YYYX= -0.0020 YYYZ= -0.0009 ZZZX= -3.4258 ZZZY= 0.0002 XXYY= -119.5973 XXZZ= -80.5112 YYZZ= -66.9790 XXYZ= 0.0003 YYXZ= -3.7467 ZZXY= 0.0002 N-N= 2.278225222885D+02 E-N=-9.940874350979D+02 KE= 2.314171910327D+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 0.024715099 0.000011421 -0.004774759 2 1 -0.000963369 -0.000000650 -0.000862164 3 6 0.012652071 0.029334753 0.001410217 4 1 0.002013004 0.000915252 -0.014683588 5 1 -0.011304264 -0.031581693 0.015754803 6 6 0.012674078 -0.029415000 0.001414327 7 1 -0.011330345 0.031641625 0.015795278 8 1 0.002033790 -0.000908300 -0.014734715 9 6 -0.024737380 0.000024587 0.004810133 10 1 0.000959636 0.000002602 0.000863014 11 6 -0.012645697 0.029338002 -0.001408252 12 1 -0.002004924 0.000922218 0.014670275 13 1 0.011302585 -0.031587434 -0.015756205 14 6 -0.012667150 -0.029423018 -0.001431850 15 1 0.011332161 0.031640441 -0.015793726 16 1 -0.002029295 -0.000914806 0.014727214 ------------------------------------------------------------------- Cartesian Forces: Max 0.031641625 RMS 0.015654517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032792860 RMS 0.007575212 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02277 0.02288 0.03354 0.03817 0.04186 Eigenvalues --- 0.05169 0.05267 0.05416 0.05468 0.05929 Eigenvalues --- 0.05954 0.06005 0.06347 0.09863 0.11582 Eigenvalues --- 0.11602 0.12261 0.14129 0.14214 0.14505 Eigenvalues --- 0.14710 0.15011 0.15213 0.15296 0.15317 Eigenvalues --- 0.17970 0.31892 0.31915 0.33220 0.34284 Eigenvalues --- 0.35884 0.36500 0.36501 0.37359 0.37649 Eigenvalues --- 0.38480 0.42405 0.44675 0.47447 0.47448 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.80349524D-02 EMin= 2.27669581D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02744157 RMS(Int)= 0.00065727 Iteration 2 RMS(Cart)= 0.00052512 RMS(Int)= 0.00028792 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00028792 Iteration 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.00001131 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00001439 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00001582 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00001679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 -0.00046 0.00000 -0.00120 -0.00120 2.03186 R2 2.62529 -0.00382 0.00000 -0.00775 -0.00775 2.61754 R3 2.62531 -0.00382 0.00000 -0.00776 -0.00776 2.61756 R4 1.99266 0.01048 0.00000 0.03077 0.03074 2.02340 R5 1.94899 0.03273 0.00000 0.08125 0.08116 2.03015 R6 4.15739 -0.01549 0.00000 0.00000 -0.00001 4.15738 R7 4.66819 -0.00094 0.00000 0.03547 0.03556 4.70375 R8 4.79545 0.00471 0.00000 0.05720 0.05728 4.85273 R9 4.66845 -0.00094 0.00000 0.03545 0.03554 4.70399 R10 4.79520 0.00471 0.00000 0.05724 0.05732 4.85252 R11 1.94883 0.03279 0.00000 0.08140 0.08131 2.03014 R12 1.99255 0.01053 0.00000 0.03089 0.03086 2.02341 R13 4.15739 -0.01551 0.00000 0.00000 -0.00001 4.15738 R14 4.79500 0.00473 0.00000 0.05737 0.05745 4.85245 R15 4.66848 -0.00094 0.00000 0.03548 0.03558 4.70406 R16 4.79512 0.00472 0.00000 0.05732 0.05739 4.85252 R17 4.66858 -0.00094 0.00000 0.03548 0.03557 4.70415 R18 2.03306 -0.00046 0.00000 -0.00120 -0.00120 2.03185 R19 2.62532 -0.00383 0.00000 -0.00778 -0.00777 2.61754 R20 2.62537 -0.00385 0.00000 -0.00782 -0.00782 2.61755 R21 1.99269 0.01047 0.00000 0.03073 0.03071 2.02340 R22 1.94898 0.03274 0.00000 0.08127 0.08118 2.03015 R23 1.94884 0.03279 0.00000 0.08139 0.08130 2.03014 R24 1.99257 0.01052 0.00000 0.03087 0.03084 2.02341 A1 2.07514 -0.00394 0.00000 -0.01883 -0.01889 2.05625 A2 2.07516 -0.00394 0.00000 -0.01882 -0.01889 2.05627 A3 2.07218 0.00919 0.00000 0.05051 0.04992 2.12209 A4 2.08981 -0.00244 0.00000 -0.00633 -0.00679 2.08302 A5 2.10956 0.00127 0.00000 0.00608 0.00628 2.11584 A6 1.79533 -0.00397 0.00000 -0.02657 -0.02590 1.76943 A7 1.59646 -0.00297 0.00000 -0.01648 -0.01567 1.58079 A8 2.21075 0.00294 0.00000 -0.01395 -0.01369 2.19706 A9 2.00018 0.00043 0.00000 0.00314 0.00330 2.00348 A10 2.04144 0.00700 0.00000 0.01464 0.01441 2.05585 A11 1.39097 -0.00053 0.00000 -0.00322 -0.00334 1.38763 A12 1.45805 -0.00162 0.00000 -0.00162 -0.00193 1.45612 A13 1.45551 -0.00074 0.00000 0.01176 0.01171 1.46722 A14 0.71573 0.00795 0.00000 0.01450 0.01443 0.73016 A15 2.10979 0.00125 0.00000 0.00596 0.00616 2.11595 A16 2.08961 -0.00243 0.00000 -0.00622 -0.00669 2.08293 A17 1.79529 -0.00396 0.00000 -0.02659 -0.02592 1.76937 A18 2.21074 0.00295 0.00000 -0.01395 -0.01369 2.19705 A19 1.59633 -0.00297 0.00000 -0.01652 -0.01570 1.58062 A20 2.00011 0.00044 0.00000 0.00317 0.00333 2.00345 A21 1.45528 -0.00074 0.00000 0.01181 0.01176 1.46705 A22 1.45830 -0.00163 0.00000 -0.00168 -0.00200 1.45631 A23 1.39126 -0.00055 0.00000 -0.00330 -0.00341 1.38785 A24 2.04151 0.00701 0.00000 0.01465 0.01442 2.05593 A25 0.71569 0.00798 0.00000 0.01455 0.01447 0.73016 A26 2.07516 -0.00394 0.00000 -0.01884 -0.01890 2.05626 A27 2.07523 -0.00395 0.00000 -0.01888 -0.01894 2.05628 A28 2.07210 0.00921 0.00000 0.05056 0.04998 2.12208 A29 1.79540 -0.00397 0.00000 -0.02658 -0.02592 1.76948 A30 0.71574 0.00796 0.00000 0.01450 0.01443 0.73017 A31 1.59654 -0.00297 0.00000 -0.01649 -0.01568 1.58086 A32 2.04125 0.00701 0.00000 0.01467 0.01444 2.05569 A33 1.45823 -0.00162 0.00000 -0.00166 -0.00197 1.45626 A34 2.21085 0.00294 0.00000 -0.01397 -0.01371 2.19714 A35 1.39080 -0.00053 0.00000 -0.00320 -0.00331 1.38748 A36 1.45563 -0.00075 0.00000 0.01173 0.01168 1.46732 A37 2.08986 -0.00245 0.00000 -0.00637 -0.00683 2.08303 A38 2.10951 0.00128 0.00000 0.00613 0.00633 2.11584 A39 2.00014 0.00044 0.00000 0.00315 0.00331 2.00345 A40 1.79534 -0.00396 0.00000 -0.02660 -0.02593 1.76941 A41 0.71567 0.00798 0.00000 0.01455 0.01448 0.73015 A42 2.21077 0.00295 0.00000 -0.01395 -0.01369 2.19708 A43 1.45522 -0.00074 0.00000 0.01184 0.01179 1.46702 A44 1.39120 -0.00054 0.00000 -0.00328 -0.00340 1.38781 A45 1.59636 -0.00297 0.00000 -0.01651 -0.01570 1.58066 A46 1.45826 -0.00163 0.00000 -0.00166 -0.00198 1.45628 A47 2.04144 0.00701 0.00000 0.01467 0.01444 2.05587 A48 2.10980 0.00125 0.00000 0.00596 0.00616 2.11597 A49 2.08966 -0.00244 0.00000 -0.00626 -0.00673 2.08293 A50 2.00009 0.00045 0.00000 0.00320 0.00336 2.00345 D1 2.94691 -0.00212 0.00000 -0.00254 -0.00270 2.94421 D2 0.25625 -0.00034 0.00000 -0.01067 -0.01064 0.24561 D3 -1.59571 0.00022 0.00000 -0.00659 -0.00639 -1.60210 D4 -1.19852 0.00338 0.00000 0.00136 0.00144 -1.19708 D5 -1.59619 -0.00289 0.00000 -0.02241 -0.02258 -1.61876 D6 -0.56566 0.00090 0.00000 0.03114 0.03123 -0.53442 D7 3.02687 0.00268 0.00000 0.02301 0.02329 3.05016 D8 1.17491 0.00325 0.00000 0.02708 0.02754 1.20245 D9 1.57210 0.00640 0.00000 0.03503 0.03537 1.60747 D10 1.17443 0.00013 0.00000 0.01127 0.01135 1.18579 D11 -0.25642 0.00034 0.00000 0.01070 0.01067 -0.24575 D12 -2.94697 0.00212 0.00000 0.00251 0.00267 -2.94430 D13 1.59562 -0.00023 0.00000 0.00656 0.00635 1.60197 D14 1.59589 0.00289 0.00000 0.02240 0.02257 1.61846 D15 1.19855 -0.00339 0.00000 -0.00142 -0.00150 1.19705 D16 -3.02703 -0.00268 0.00000 -0.02298 -0.02326 -3.05029 D17 0.56560 -0.00090 0.00000 -0.03116 -0.03126 0.53434 D18 -1.17500 -0.00325 0.00000 -0.02712 -0.02758 -1.20258 D19 -1.17473 -0.00013 0.00000 -0.01128 -0.01136 -1.18609 D20 -1.57206 -0.00642 0.00000 -0.03510 -0.03543 -1.60750 D21 -0.97892 0.00683 0.00000 0.03344 0.03379 -0.94513 D22 0.97912 -0.00683 0.00000 -0.03334 -0.03370 0.94542 D23 -1.59582 0.00022 0.00000 -0.00658 -0.00638 -1.60220 D24 -1.19866 0.00338 0.00000 0.00138 0.00146 -1.19720 D25 -1.59631 -0.00289 0.00000 -0.02242 -0.02258 -1.61889 D26 2.94692 -0.00212 0.00000 -0.00253 -0.00269 2.94423 D27 0.25635 -0.00034 0.00000 -0.01069 -0.01066 0.24569 D28 1.17485 0.00325 0.00000 0.02707 0.02753 1.20239 D29 1.57201 0.00641 0.00000 0.03503 0.03537 1.60738 D30 1.17436 0.00013 0.00000 0.01124 0.01133 1.18569 D31 -0.56559 0.00090 0.00000 0.03113 0.03122 -0.53437 D32 3.02703 0.00268 0.00000 0.02296 0.02325 3.05028 D33 1.59573 -0.00023 0.00000 0.00655 0.00635 1.60208 D34 1.59600 0.00289 0.00000 0.02240 0.02257 1.61857 D35 1.19869 -0.00340 0.00000 -0.00144 -0.00152 1.19716 D36 -0.25625 0.00034 0.00000 0.01065 0.01062 -0.24562 D37 -2.94688 0.00212 0.00000 0.00250 0.00265 -2.94422 D38 -1.17493 -0.00325 0.00000 -0.02711 -0.02757 -1.20250 D39 -1.17466 -0.00013 0.00000 -0.01126 -0.01135 -1.18601 D40 -1.57198 -0.00642 0.00000 -0.03510 -0.03544 -1.60742 D41 -3.02691 -0.00268 0.00000 -0.02301 -0.02329 -3.05020 D42 0.56565 -0.00090 0.00000 -0.03117 -0.03126 0.53438 Item Value Threshold Converged? Maximum Force 0.029066 0.000450 NO RMS Force 0.006848 0.000300 NO Maximum Displacement 0.080941 0.001800 NO RMS Displacement 0.027333 0.001200 NO Predicted change in Energy=-9.794792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.481873 -0.000040 0.268582 2 1 0 -1.863763 0.000001 1.273693 3 6 0 -1.067482 -1.209107 -0.265325 4 1 0 -0.856259 -1.275315 -1.312934 5 1 0 -1.324110 -2.141644 0.202281 6 6 0 -1.067534 1.208990 -0.265471 7 1 0 -1.324245 2.141631 0.201871 8 1 0 -0.856264 1.274968 -1.313089 9 6 0 1.481904 0.000081 -0.268563 10 1 0 1.863907 0.000145 -1.273626 11 6 0 1.067552 -1.209012 0.265320 12 1 0 0.856198 -1.275220 1.312902 13 1 0 1.324371 -2.141542 -0.202200 14 6 0 1.067428 1.209074 0.265460 15 1 0 1.324027 2.141740 -0.201891 16 1 0 0.856103 1.275044 1.313065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075215 0.000000 3 C 1.385143 2.112956 0.000000 4 H 2.125774 3.054854 1.070739 0.000000 5 H 2.148431 2.454749 1.074309 1.807010 0.000000 6 C 1.385151 2.112975 2.418097 2.704365 3.392842 7 H 2.148499 2.454885 3.392882 3.766851 4.283275 8 H 2.125727 3.054838 2.704265 2.550283 3.766758 9 C 3.012059 3.684025 2.821616 2.860831 3.561235 10 H 3.684108 4.514904 3.327462 3.004604 4.114489 11 C 2.821559 3.327331 2.199989 2.489243 2.567844 12 H 2.860641 3.004315 2.489119 3.134888 2.595749 13 H 3.561274 4.114446 2.567952 2.596002 2.679189 14 C 2.821507 3.327202 3.269124 3.516261 4.117130 15 H 3.561129 4.114171 4.117222 4.202896 5.052066 16 H 2.860579 3.004156 3.516035 4.041334 4.202491 6 7 8 9 10 6 C 0.000000 7 H 1.074303 0.000000 8 H 1.070744 1.806991 0.000000 9 C 2.821543 3.561182 2.860664 0.000000 10 H 3.327316 4.114288 3.004340 1.075211 0.000000 11 C 3.269108 4.117223 3.516048 1.385144 2.112960 12 H 3.516149 4.202807 4.041263 2.125778 3.054859 13 H 4.117193 5.052129 4.202592 2.148434 2.454766 14 C 2.199989 2.567840 2.489326 1.385148 2.112978 15 H 2.567807 2.678875 2.596098 2.148505 2.454896 16 H 2.489281 2.596082 3.135105 2.125725 3.054833 11 12 13 14 15 11 C 0.000000 12 H 1.070739 0.000000 13 H 1.074311 1.806996 0.000000 14 C 2.418086 2.704343 3.392839 0.000000 15 H 3.392876 3.766839 4.283282 1.074302 0.000000 16 H 2.704258 2.550264 3.766745 1.070741 1.806988 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 -1.478496 -0.000032 -0.286579 2 1 0 -1.848136 -0.000086 -1.296259 3 6 0 -1.070682 1.209052 0.252332 4 1 0 -0.872217 1.275265 1.302432 5 1 0 -1.321648 2.141579 -0.218357 6 6 0 -1.070627 -1.209046 0.252468 7 1 0 -1.321594 -2.141696 -0.217964 8 1 0 -0.872107 -1.275018 1.302578 9 6 0 1.478530 -0.000021 0.286564 10 1 0 1.848284 -0.000072 1.296198 11 6 0 1.070646 1.209055 -0.252314 12 1 0 0.872042 1.275258 -1.302388 13 1 0 1.321719 2.141595 0.218299 14 6 0 1.070633 -1.209031 -0.252463 15 1 0 1.321573 -2.141687 0.217970 16 1 0 0.872065 -1.275006 -1.302560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5678034 3.6117888 2.3002392 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 227.1006791386 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) = -231.613785535 A.U. after 11 cycles Convg = 0.8719D-08 -V/T = 2.0023 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 0.010515454 0.000005926 0.003910461 2 1 -0.001177911 0.000001141 0.000518858 3 6 0.011569560 0.002300533 0.000429130 4 1 -0.000390384 -0.000424347 -0.002003672 5 1 -0.002916602 0.001381112 0.000270459 6 6 0.011574614 -0.002309900 0.000424204 7 1 -0.002919847 -0.001383840 0.000280281 8 1 -0.000385592 0.000428300 -0.002001773 9 6 -0.010518476 0.000003657 -0.003908574 10 1 0.001177179 0.000000834 -0.000521857 11 6 -0.011564390 0.002296526 -0.000427309 12 1 0.000395598 -0.000422471 0.002005069 13 1 0.002910267 0.001382837 -0.000273360 14 6 -0.011580323 -0.002305632 -0.000425677 15 1 0.002924514 -0.001383351 -0.000279433 16 1 0.000386339 0.000428676 0.002003194 ------------------------------------------------------------------- Cartesian Forces: Max 0.011580323 RMS 0.004262489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006409152 RMS 0.001753782 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.45D-03 DEPred=-9.79D-03 R= 9.65D-01 SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5783D-01 Trust test= 9.65D-01 RLast= 2.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02268 0.02275 0.03307 0.03739 0.04029 Eigenvalues --- 0.05097 0.05216 0.05233 0.05355 0.05743 Eigenvalues --- 0.05907 0.05950 0.06357 0.10196 0.11619 Eigenvalues --- 0.11633 0.11651 0.14219 0.14623 0.14766 Eigenvalues --- 0.15125 0.15133 0.15338 0.15415 0.15471 Eigenvalues --- 0.18089 0.31737 0.31763 0.33114 0.35124 Eigenvalues --- 0.35796 0.36501 0.36522 0.37357 0.38378 Eigenvalues --- 0.39462 0.42070 0.44911 0.47447 0.47857 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.35449547D-03 EMin= 2.26758383D-02 Quartic linear search produced a step of 0.09594. Iteration 1 RMS(Cart)= 0.00983770 RMS(Int)= 0.00013555 Iteration 2 RMS(Cart)= 0.00013632 RMS(Int)= 0.00009323 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009323 Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000400 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03186 0.00090 -0.00012 0.00275 0.00264 2.03450 R2 2.61754 -0.00339 -0.00074 -0.00747 -0.00821 2.60933 R3 2.61756 -0.00339 -0.00074 -0.00748 -0.00822 2.60933 R4 2.02340 0.00144 0.00295 0.00258 0.00551 2.02891 R5 2.03015 0.00096 0.00779 -0.00283 0.00502 2.03517 R6 4.15738 -0.00641 0.00000 0.00000 0.00002 4.15740 R7 4.70375 -0.00135 0.00341 0.01934 0.02283 4.72658 R8 4.85273 -0.00178 0.00550 0.01613 0.02148 4.87421 R9 4.70399 -0.00135 0.00341 0.01929 0.02278 4.72677 R10 4.85252 -0.00178 0.00550 0.01619 0.02155 4.87407 R11 2.03014 0.00096 0.00780 -0.00283 0.00504 2.03518 R12 2.02341 0.00144 0.00296 0.00257 0.00551 2.02892 R13 4.15738 -0.00641 0.00000 0.00000 0.00002 4.15740 R14 4.85245 -0.00178 0.00551 0.01622 0.02159 4.87405 R15 4.70406 -0.00136 0.00341 0.01928 0.02278 4.72684 R16 4.85252 -0.00178 0.00551 0.01618 0.02155 4.87406 R17 4.70415 -0.00136 0.00341 0.01927 0.02276 4.72691 R18 2.03185 0.00091 -0.00012 0.00276 0.00264 2.03450 R19 2.61754 -0.00339 -0.00075 -0.00747 -0.00822 2.60933 R20 2.61755 -0.00339 -0.00075 -0.00747 -0.00822 2.60933 R21 2.02340 0.00144 0.00295 0.00258 0.00551 2.02891 R22 2.03015 0.00096 0.00779 -0.00284 0.00502 2.03517 R23 2.03014 0.00096 0.00780 -0.00283 0.00504 2.03517 R24 2.02341 0.00144 0.00296 0.00258 0.00551 2.02892 A1 2.05625 -0.00024 -0.00181 0.00423 0.00232 2.05857 A2 2.05627 -0.00024 -0.00181 0.00421 0.00230 2.05857 A3 2.12209 0.00098 0.00479 0.00031 0.00471 2.12680 A4 2.08302 0.00077 -0.00065 0.01206 0.01137 2.09439 A5 2.11584 -0.00216 0.00060 -0.01410 -0.01350 2.10234 A6 1.76943 -0.00111 -0.00249 -0.01306 -0.01545 1.75397 A7 1.58079 -0.00069 -0.00150 -0.01019 -0.01155 1.56924 A8 2.19706 -0.00088 -0.00131 -0.01590 -0.01716 2.17990 A9 2.00348 0.00021 0.00032 -0.00028 0.00004 2.00352 A10 2.05585 0.00237 0.00138 0.00761 0.00890 2.06474 A11 1.38763 0.00066 -0.00032 0.00436 0.00410 1.39173 A12 1.45612 0.00049 -0.00019 0.00376 0.00350 1.45962 A13 1.46722 0.00321 0.00112 0.01835 0.01949 1.48671 A14 0.73016 0.00076 0.00138 -0.00293 -0.00153 0.72863 A15 2.11595 -0.00217 0.00059 -0.01415 -0.01356 2.10239 A16 2.08293 0.00078 -0.00064 0.01211 0.01144 2.09436 A17 1.76937 -0.00111 -0.00249 -0.01307 -0.01546 1.75391 A18 2.19705 -0.00088 -0.00131 -0.01592 -0.01718 2.17987 A19 1.58062 -0.00069 -0.00151 -0.01019 -0.01155 1.56907 A20 2.00345 0.00021 0.00032 -0.00027 0.00006 2.00350 A21 1.46705 0.00321 0.00113 0.01839 0.01953 1.48657 A22 1.45631 0.00049 -0.00019 0.00372 0.00345 1.45976 A23 1.38785 0.00065 -0.00033 0.00433 0.00406 1.39191 A24 2.05593 0.00237 0.00138 0.00760 0.00889 2.06481 A25 0.73016 0.00076 0.00139 -0.00293 -0.00153 0.72863 A26 2.05626 -0.00024 -0.00181 0.00422 0.00231 2.05857 A27 2.05628 -0.00024 -0.00182 0.00421 0.00229 2.05858 A28 2.12208 0.00098 0.00480 0.00031 0.00472 2.12680 A29 1.76948 -0.00111 -0.00249 -0.01308 -0.01547 1.75401 A30 0.73017 0.00076 0.00138 -0.00293 -0.00153 0.72864 A31 1.58086 -0.00069 -0.00150 -0.01020 -0.01157 1.56929 A32 2.05569 0.00238 0.00139 0.00763 0.00892 2.06462 A33 1.45626 0.00049 -0.00019 0.00372 0.00346 1.45972 A34 2.19714 -0.00089 -0.00132 -0.01592 -0.01718 2.17996 A35 1.38748 0.00066 -0.00032 0.00439 0.00413 1.39161 A36 1.46732 0.00321 0.00112 0.01833 0.01946 1.48678 A37 2.08303 0.00077 -0.00066 0.01206 0.01137 2.09439 A38 2.11584 -0.00216 0.00061 -0.01410 -0.01348 2.10235 A39 2.00345 0.00021 0.00032 -0.00027 0.00005 2.00350 A40 1.76941 -0.00111 -0.00249 -0.01308 -0.01547 1.75394 A41 0.73015 0.00076 0.00139 -0.00293 -0.00152 0.72863 A42 2.19708 -0.00088 -0.00131 -0.01592 -0.01718 2.17990 A43 1.46702 0.00321 0.00113 0.01841 0.01955 1.48656 A44 1.38781 0.00065 -0.00033 0.00433 0.00406 1.39187 A45 1.58066 -0.00069 -0.00151 -0.01019 -0.01156 1.56910 A46 1.45628 0.00049 -0.00019 0.00374 0.00348 1.45976 A47 2.05587 0.00237 0.00139 0.00761 0.00889 2.06477 A48 2.11597 -0.00217 0.00059 -0.01416 -0.01357 2.10240 A49 2.08293 0.00078 -0.00065 0.01211 0.01143 2.09436 A50 2.00345 0.00021 0.00032 -0.00027 0.00006 2.00351 D1 2.94421 -0.00191 -0.00026 -0.01198 -0.01221 2.93200 D2 0.24561 0.00108 -0.00102 -0.00603 -0.00694 0.23867 D3 -1.60210 0.00014 -0.00061 -0.00427 -0.00489 -1.60699 D4 -1.19708 0.00078 0.00014 -0.00517 -0.00506 -1.20214 D5 -1.61876 -0.00095 -0.00217 -0.00676 -0.00903 -1.62780 D6 -0.53442 -0.00028 0.00300 0.01822 0.02131 -0.51311 D7 3.05016 0.00271 0.00223 0.02418 0.02658 3.07674 D8 1.20245 0.00177 0.00264 0.02593 0.02862 1.23108 D9 1.60747 0.00241 0.00339 0.02503 0.02846 1.63593 D10 1.18579 0.00068 0.00109 0.02344 0.02448 1.21027 D11 -0.24575 -0.00108 0.00102 0.00605 0.00697 -0.23878 D12 -2.94430 0.00191 0.00026 0.01197 0.01220 -2.93210 D13 1.60197 -0.00014 0.00061 0.00427 0.00489 1.60686 D14 1.61846 0.00095 0.00217 0.00678 0.00905 1.62751 D15 1.19705 -0.00078 -0.00014 0.00516 0.00504 1.20209 D16 -3.05029 -0.00271 -0.00223 -0.02415 -0.02655 -3.07684 D17 0.53434 0.00028 -0.00300 -0.01823 -0.02132 0.51302 D18 -1.20258 -0.00178 -0.00265 -0.02594 -0.02863 -1.23121 D19 -1.18609 -0.00068 -0.00109 -0.02343 -0.02447 -1.21056 D20 -1.60750 -0.00241 -0.00340 -0.02504 -0.02848 -1.63598 D21 -0.94513 0.00020 0.00324 -0.00994 -0.00651 -0.95164 D22 0.94542 -0.00019 -0.00323 0.00996 0.00654 0.95196 D23 -1.60220 0.00014 -0.00061 -0.00425 -0.00488 -1.60708 D24 -1.19720 0.00078 0.00014 -0.00516 -0.00504 -1.20224 D25 -1.61889 -0.00095 -0.00217 -0.00674 -0.00902 -1.62791 D26 2.94423 -0.00191 -0.00026 -0.01198 -0.01221 2.93202 D27 0.24569 0.00108 -0.00102 -0.00606 -0.00698 0.23871 D28 1.20239 0.00177 0.00264 0.02594 0.02863 1.23102 D29 1.60738 0.00241 0.00339 0.02504 0.02846 1.63585 D30 1.18569 0.00068 0.00109 0.02345 0.02449 1.21018 D31 -0.53437 -0.00028 0.00300 0.01821 0.02130 -0.51307 D32 3.05028 0.00271 0.00223 0.02413 0.02653 3.07681 D33 1.60208 -0.00014 0.00061 0.00425 0.00487 1.60695 D34 1.61857 0.00095 0.00217 0.00676 0.00903 1.62760 D35 1.19716 -0.00078 -0.00015 0.00514 0.00502 1.20219 D36 -0.24562 -0.00108 0.00102 0.00601 0.00692 -0.23870 D37 -2.94422 0.00191 0.00025 0.01196 0.01218 -2.93204 D38 -1.20250 -0.00178 -0.00265 -0.02595 -0.02864 -1.23115 D39 -1.18601 -0.00068 -0.00109 -0.02344 -0.02448 -1.21049 D40 -1.60742 -0.00241 -0.00340 -0.02506 -0.02849 -1.63591 D41 -3.05020 -0.00271 -0.00223 -0.02418 -0.02659 -3.07679 D42 0.53438 0.00028 -0.00300 -0.01824 -0.02133 0.51305 Item Value Threshold Converged? Maximum Force 0.003391 0.000450 NO RMS Force 0.001092 0.000300 NO Maximum Displacement 0.035254 0.001800 NO RMS Displacement 0.009876 0.001200 NO Predicted change in Energy=-7.096267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463226 -0.000040 0.269046 2 1 0 -1.849032 0.000016 1.274155 3 6 0 -1.065917 -1.206901 -0.271541 4 1 0 -0.860042 -1.282541 -1.322552 5 1 0 -1.339800 -2.134131 0.202893 6 6 0 -1.065974 1.206768 -0.271703 7 1 0 -1.339958 2.134081 0.202517 8 1 0 -0.860024 1.282223 -1.322720 9 6 0 1.463248 0.000082 -0.269025 10 1 0 1.849147 0.000162 -1.274097 11 6 0 1.065998 -1.206807 0.271542 12 1 0 0.860018 -1.282449 1.322532 13 1 0 1.340037 -2.134028 -0.202824 14 6 0 1.065861 1.206859 0.271691 15 1 0 1.339759 2.134192 -0.202537 16 1 0 0.859864 1.282308 1.322698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076610 0.000000 3 C 1.380798 2.111656 0.000000 4 H 2.131155 3.060382 1.073653 0.000000 5 H 2.138681 2.441619 1.076966 1.811727 0.000000 6 C 1.380799 2.111660 2.413669 2.709862 3.385533 7 H 2.138713 2.441679 3.385556 3.772196 4.268212 8 H 2.131144 3.060384 2.709818 2.564765 3.772156 9 C 2.975529 3.654121 2.802408 2.855297 3.554525 10 H 3.654190 4.491115 3.310546 2.997896 4.111701 11 C 2.802368 3.310446 2.200000 2.501300 2.579245 12 H 2.855148 2.997667 2.501200 3.155166 2.611159 13 H 3.554553 4.111662 2.579321 2.611353 2.710375 14 C 2.802302 3.310288 3.265856 3.528148 4.117542 15 H 3.554442 4.111412 4.117638 4.215166 5.055986 16 H 2.855056 2.997456 3.527944 4.066186 4.214800 6 7 8 9 10 6 C 0.000000 7 H 1.076969 0.000000 8 H 1.073660 1.811725 0.000000 9 C 2.802332 3.554472 2.855128 0.000000 10 H 3.310381 4.111495 2.997608 1.076610 0.000000 11 C 3.265849 4.117636 3.527961 1.380797 2.111657 12 H 3.528064 4.215093 4.066135 2.131156 3.060384 13 H 4.117590 5.056028 4.214879 2.138688 2.441635 14 C 2.200000 2.579243 2.501372 1.380797 2.111662 15 H 2.579234 2.710157 2.611456 2.138714 2.441680 16 H 2.501334 2.611424 3.155353 2.131140 3.060380 11 12 13 14 15 11 C 0.000000 12 H 1.073653 0.000000 13 H 1.076967 1.811716 0.000000 14 C 2.413666 2.709851 3.385536 0.000000 15 H 3.385553 3.772191 4.268219 1.076967 0.000000 16 H 2.709818 2.564757 3.772152 1.073659 1.811725 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 1.458394 -0.000032 0.294100 2 1 0 1.826904 -0.000100 1.305678 3 6 0 1.070468 1.206845 -0.253226 4 1 0 0.882654 1.282488 -1.307614 5 1 0 1.336215 2.134065 0.225832 6 6 0 1.070423 -1.206825 -0.253378 7 1 0 1.336192 -2.134147 0.225476 8 1 0 0.882526 -1.282276 -1.307773 9 6 0 -1.458421 -0.000028 -0.294085 10 1 0 -1.827024 -0.000096 -1.305628 11 6 0 -1.070448 1.206846 0.253211 12 1 0 -0.882520 1.282484 1.307579 13 1 0 -1.336269 2.134076 -0.225790 14 6 0 -1.070419 -1.206820 0.253372 15 1 0 -1.336183 -2.134143 -0.225480 16 1 0 -0.882482 -1.282273 1.307758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5705591 3.6409756 2.3179451 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 227.4979612914 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) = -231.614776427 A.U. after 12 cycles Convg = 0.5244D-08 -V/T = 2.0023 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 0.004005377 0.000000321 0.003052026 2 1 -0.000116404 0.000000482 -0.000380081 3 6 0.011657600 -0.003356365 0.001237311 4 1 -0.000605586 0.000438013 0.000388464 5 1 -0.001198160 0.002234720 -0.001042634 6 6 0.011658888 0.003359137 0.001237710 7 1 -0.001197937 -0.002239581 -0.001039250 8 1 -0.000604031 -0.000437050 0.000393566 9 6 -0.004005740 -0.000000998 -0.003055209 10 1 0.000115172 0.000000373 0.000379460 11 6 -0.011656393 -0.003359361 -0.001232951 12 1 0.000610105 0.000439090 -0.000387816 13 1 0.001194345 0.002236078 0.001039747 14 6 -0.011662434 0.003360335 -0.001237105 15 1 0.001200447 -0.002238923 0.001039738 16 1 0.000604752 -0.000436271 -0.000392975 ------------------------------------------------------------------- Cartesian Forces: Max 0.011662434 RMS 0.003760935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004903084 RMS 0.001211283 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -9.91D-04 DEPred=-7.10D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4853D-01 4.7763D-01 Trust test= 1.40D+00 RLast= 1.59D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02201 0.02261 0.02694 0.03321 0.03723 Eigenvalues --- 0.04680 0.05130 0.05277 0.05378 0.05568 Eigenvalues --- 0.05953 0.05971 0.06397 0.10295 0.10965 Eigenvalues --- 0.11765 0.11798 0.14294 0.14860 0.14907 Eigenvalues --- 0.15181 0.15257 0.15386 0.15472 0.15849 Eigenvalues --- 0.18168 0.31624 0.31656 0.32995 0.35714 Eigenvalues --- 0.36440 0.36501 0.36965 0.37150 0.38255 Eigenvalues --- 0.41907 0.42578 0.44936 0.47447 0.51275 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.75491120D-04 EMin= 2.20050237D-02 Quartic linear search produced a step of 0.57764. Iteration 1 RMS(Cart)= 0.00862247 RMS(Int)= 0.00012595 Iteration 2 RMS(Cart)= 0.00010338 RMS(Int)= 0.00010007 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010007 Iteration 1 RMS(Cart)= 0.00000864 RMS(Int)= 0.00001576 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00001750 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00002005 Iteration 4 RMS(Cart)= 0.00000216 RMS(Int)= 0.00002205 Iteration 5 RMS(Cart)= 0.00000136 RMS(Int)= 0.00002342 Iteration 6 RMS(Cart)= 0.00000086 RMS(Int)= 0.00002432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03450 -0.00031 0.00152 -0.00238 -0.00085 2.03364 R2 2.60933 0.00056 -0.00474 0.00466 -0.00008 2.60925 R3 2.60933 0.00056 -0.00475 0.00466 -0.00009 2.60924 R4 2.02891 -0.00024 0.00318 -0.00340 -0.00024 2.02867 R5 2.03517 -0.00055 0.00290 -0.00470 -0.00169 2.03348 R6 4.15740 -0.00490 0.00001 0.00000 0.00000 4.15740 R7 4.72658 -0.00167 0.01319 0.00356 0.01677 4.74335 R8 4.87421 -0.00213 0.01241 0.00726 0.01945 4.89366 R9 4.72677 -0.00167 0.01316 0.00352 0.01671 4.74348 R10 4.87407 -0.00213 0.01245 0.00729 0.01952 4.89359 R11 2.03518 -0.00055 0.00291 -0.00470 -0.00168 2.03349 R12 2.02892 -0.00025 0.00318 -0.00341 -0.00025 2.02868 R13 4.15740 -0.00490 0.00001 0.00000 0.00000 4.15740 R14 4.87405 -0.00213 0.01247 0.00730 0.01956 4.89360 R15 4.72684 -0.00167 0.01316 0.00350 0.01668 4.74352 R16 4.87406 -0.00213 0.01245 0.00729 0.01952 4.89358 R17 4.72691 -0.00167 0.01315 0.00349 0.01667 4.74357 R18 2.03450 -0.00031 0.00153 -0.00238 -0.00085 2.03365 R19 2.60933 0.00056 -0.00475 0.00466 -0.00008 2.60925 R20 2.60933 0.00056 -0.00475 0.00467 -0.00008 2.60925 R21 2.02891 -0.00024 0.00318 -0.00340 -0.00024 2.02867 R22 2.03517 -0.00055 0.00290 -0.00470 -0.00169 2.03348 R23 2.03517 -0.00055 0.00291 -0.00470 -0.00168 2.03349 R24 2.02892 -0.00025 0.00319 -0.00341 -0.00024 2.02868 A1 2.05857 -0.00038 0.00134 -0.00156 -0.00034 2.05823 A2 2.05857 -0.00038 0.00133 -0.00156 -0.00035 2.05822 A3 2.12680 0.00101 0.00272 0.00547 0.00776 2.13456 A4 2.09439 -0.00024 0.00657 -0.00286 0.00367 2.09807 A5 2.10234 -0.00094 -0.00780 0.00000 -0.00781 2.09454 A6 1.75397 -0.00071 -0.00893 -0.00506 -0.01390 1.74007 A7 1.56924 -0.00044 -0.00667 -0.00446 -0.01103 1.55821 A8 2.17990 -0.00075 -0.00991 -0.00718 -0.01701 2.16289 A9 2.00352 0.00019 0.00002 0.00151 0.00152 2.00504 A10 2.06474 0.00163 0.00514 0.00194 0.00705 2.07179 A11 1.39173 0.00106 0.00237 0.00425 0.00669 1.39842 A12 1.45962 0.00092 0.00202 0.00644 0.00841 1.46803 A13 1.48671 0.00215 0.01126 0.00697 0.01828 1.50499 A14 0.72863 0.00020 -0.00088 -0.00204 -0.00288 0.72575 A15 2.10239 -0.00094 -0.00783 0.00000 -0.00784 2.09455 A16 2.09436 -0.00024 0.00661 -0.00287 0.00370 2.09807 A17 1.75391 -0.00071 -0.00893 -0.00505 -0.01390 1.74001 A18 2.17987 -0.00075 -0.00992 -0.00717 -0.01702 2.16285 A19 1.56907 -0.00044 -0.00667 -0.00444 -0.01101 1.55806 A20 2.00350 0.00019 0.00003 0.00152 0.00153 2.00503 A21 1.48657 0.00215 0.01128 0.00699 0.01832 1.50489 A22 1.45976 0.00092 0.00200 0.00643 0.00837 1.46813 A23 1.39191 0.00106 0.00234 0.00423 0.00664 1.39855 A24 2.06481 0.00163 0.00513 0.00193 0.00703 2.07184 A25 0.72863 0.00020 -0.00088 -0.00205 -0.00288 0.72575 A26 2.05857 -0.00038 0.00133 -0.00156 -0.00034 2.05823 A27 2.05858 -0.00038 0.00133 -0.00156 -0.00035 2.05823 A28 2.12680 0.00101 0.00273 0.00547 0.00776 2.13456 A29 1.75401 -0.00071 -0.00894 -0.00506 -0.01392 1.74009 A30 0.72864 0.00020 -0.00088 -0.00204 -0.00288 0.72575 A31 1.56929 -0.00044 -0.00668 -0.00447 -0.01105 1.55824 A32 2.06462 0.00164 0.00515 0.00197 0.00709 2.07170 A33 1.45972 0.00092 0.00200 0.00642 0.00837 1.46809 A34 2.17996 -0.00076 -0.00993 -0.00718 -0.01704 2.16292 A35 1.39161 0.00106 0.00239 0.00427 0.00673 1.39834 A36 1.48678 0.00215 0.01124 0.00696 0.01825 1.50503 A37 2.09439 -0.00024 0.00657 -0.00285 0.00368 2.09807 A38 2.10235 -0.00094 -0.00779 -0.00001 -0.00781 2.09455 A39 2.00350 0.00019 0.00003 0.00152 0.00152 2.00503 A40 1.75394 -0.00071 -0.00894 -0.00505 -0.01391 1.74003 A41 0.72863 0.00020 -0.00088 -0.00204 -0.00288 0.72575 A42 2.17990 -0.00076 -0.00992 -0.00718 -0.01703 2.16287 A43 1.48656 0.00215 0.01129 0.00699 0.01834 1.50490 A44 1.39187 0.00106 0.00235 0.00423 0.00665 1.39852 A45 1.56910 -0.00044 -0.00668 -0.00444 -0.01102 1.55808 A46 1.45976 0.00092 0.00201 0.00643 0.00839 1.46815 A47 2.06477 0.00163 0.00514 0.00194 0.00704 2.07181 A48 2.10240 -0.00094 -0.00784 0.00000 -0.00785 2.09455 A49 2.09436 -0.00024 0.00660 -0.00286 0.00370 2.09806 A50 2.00351 0.00019 0.00003 0.00152 0.00153 2.00503 D1 2.93200 -0.00130 -0.00705 -0.00029 -0.00734 2.92466 D2 0.23867 0.00116 -0.00401 0.00277 -0.00110 0.23757 D3 -1.60699 0.00011 -0.00283 -0.00080 -0.00366 -1.61065 D4 -1.20214 0.00029 -0.00292 -0.00207 -0.00501 -1.20716 D5 -1.62780 -0.00053 -0.00522 -0.00157 -0.00691 -1.63471 D6 -0.51311 -0.00044 0.01231 0.00821 0.02059 -0.49252 D7 3.07674 0.00203 0.01535 0.01127 0.02683 3.10357 D8 1.23108 0.00098 0.01653 0.00770 0.02427 1.25535 D9 1.63593 0.00115 0.01644 0.00643 0.02292 1.65884 D10 1.21027 0.00034 0.01414 0.00693 0.02102 1.23129 D11 -0.23878 -0.00116 0.00403 -0.00275 0.00113 -0.23765 D12 -2.93210 0.00130 0.00705 0.00030 0.00734 -2.92476 D13 1.60686 -0.00011 0.00282 0.00083 0.00368 1.61054 D14 1.62751 0.00053 0.00523 0.00161 0.00696 1.63446 D15 1.20209 -0.00029 0.00291 0.00208 0.00501 1.20710 D16 -3.07684 -0.00203 -0.01534 -0.01126 -0.02680 -3.10365 D17 0.51302 0.00044 -0.01232 -0.00821 -0.02059 0.49243 D18 -1.23121 -0.00098 -0.01654 -0.00768 -0.02425 -1.25546 D19 -1.21056 -0.00033 -0.01414 -0.00689 -0.02098 -1.23154 D20 -1.63598 -0.00115 -0.01645 -0.00642 -0.02292 -1.65890 D21 -0.95164 0.00058 -0.00376 0.00224 -0.00129 -0.95294 D22 0.95196 -0.00058 0.00378 -0.00229 0.00126 0.95322 D23 -1.60708 0.00011 -0.00282 -0.00079 -0.00364 -1.61072 D24 -1.20224 0.00029 -0.00291 -0.00206 -0.00499 -1.20723 D25 -1.62791 -0.00053 -0.00521 -0.00155 -0.00687 -1.63478 D26 2.93202 -0.00130 -0.00705 -0.00030 -0.00735 2.92467 D27 0.23871 0.00116 -0.00403 0.00275 -0.00114 0.23758 D28 1.23102 0.00098 0.01654 0.00771 0.02429 1.25530 D29 1.63585 0.00115 0.01644 0.00644 0.02294 1.65879 D30 1.21018 0.00034 0.01415 0.00695 0.02105 1.23123 D31 -0.51307 -0.00044 0.01230 0.00820 0.02057 -0.49249 D32 3.07681 0.00203 0.01533 0.01126 0.02679 3.10360 D33 1.60695 -0.00011 0.00281 0.00081 0.00365 1.61060 D34 1.62760 0.00053 0.00522 0.00160 0.00693 1.63453 D35 1.20219 -0.00029 0.00290 0.00207 0.00498 1.20717 D36 -0.23870 -0.00116 0.00400 -0.00277 0.00109 -0.23761 D37 -2.93204 0.00130 0.00704 0.00029 0.00732 -2.92472 D38 -1.23115 -0.00098 -0.01655 -0.00769 -0.02427 -1.25542 D39 -1.21049 -0.00034 -0.01414 -0.00691 -0.02100 -1.23149 D40 -1.63591 -0.00115 -0.01646 -0.00643 -0.02294 -1.65885 D41 -3.07679 -0.00203 -0.01536 -0.01128 -0.02684 -3.10363 D42 0.51305 0.00044 -0.01232 -0.00821 -0.02060 0.49245 Item Value Threshold Converged? Maximum Force 0.001747 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.031270 0.001800 NO RMS Displacement 0.008637 0.001200 NO Predicted change in Energy=-3.023120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446687 -0.000045 0.269487 2 1 0 -1.833589 0.000011 1.273690 3 6 0 -1.064688 -1.209458 -0.276297 4 1 0 -0.864169 -1.288218 -1.327984 5 1 0 -1.354361 -2.130106 0.199549 6 6 0 -1.064756 1.209319 -0.276448 7 1 0 -1.354534 2.130024 0.199234 8 1 0 -0.864156 1.287938 -1.328135 9 6 0 1.446701 0.000077 -0.269468 10 1 0 1.833667 0.000155 -1.273646 11 6 0 1.064779 -1.209364 0.276308 12 1 0 0.864190 -1.288130 1.327982 13 1 0 1.354572 -2.129997 -0.199495 14 6 0 1.064638 1.209415 0.276435 15 1 0 1.354351 2.130138 -0.199251 16 1 0 0.864000 1.288032 1.328115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076158 0.000000 3 C 1.380754 2.111038 0.000000 4 H 2.133221 3.060721 1.073526 0.000000 5 H 2.133208 2.433277 1.076073 1.811746 0.000000 6 C 1.380753 2.111033 2.418777 2.717288 3.385588 7 H 2.133219 2.433291 3.385599 3.775875 4.260130 8 H 2.133222 3.060727 2.717271 2.576156 3.775864 9 C 2.943156 3.625139 2.787488 2.849611 3.550156 10 H 3.625188 4.465164 3.295198 2.990181 4.107535 11 C 2.787465 3.295132 2.200000 2.510142 2.589575 12 H 2.849514 2.990027 2.510073 3.168814 2.627594 13 H 3.550168 4.107502 2.589615 2.627717 2.738166 14 C 2.787400 3.294980 3.269631 3.540146 4.124303 15 H 3.550100 4.107305 4.124389 4.228596 5.064172 16 H 2.849406 2.989807 3.539976 4.083931 4.228292 6 7 8 9 10 6 C 0.000000 7 H 1.076077 0.000000 8 H 1.073530 1.811749 0.000000 9 C 2.787423 3.550109 2.849460 0.000000 10 H 3.295048 4.107353 2.989918 1.076159 0.000000 11 C 3.269631 4.124382 3.539992 1.380754 2.111038 12 H 3.540096 4.228544 4.083903 2.133224 3.060725 13 H 4.124331 5.064190 4.228341 2.133213 2.433286 14 C 2.200000 2.589571 2.510191 1.380754 2.111035 15 H 2.589584 2.738038 2.627823 2.133218 2.433289 16 H 2.510163 2.627778 3.168941 2.133222 3.060726 11 12 13 14 15 11 C 0.000000 12 H 1.073527 0.000000 13 H 1.076073 1.811739 0.000000 14 C 2.418779 2.717290 3.385594 0.000000 15 H 3.385598 3.775878 4.260135 1.076077 0.000000 16 H 2.717277 2.576162 3.775867 1.073530 1.811749 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 1.440482 -0.000026 0.300883 2 1 0 1.805452 -0.000092 1.313263 3 6 0 1.070495 1.209400 -0.253085 4 1 0 0.892900 1.288163 -1.308886 5 1 0 1.349790 2.130039 0.228943 6 6 0 1.070462 -1.209377 -0.253223 7 1 0 1.349787 -2.130091 0.228653 8 1 0 0.892779 -1.287993 -1.309024 9 6 0 -1.440500 -0.000027 -0.300871 10 1 0 -1.805536 -0.000094 -1.313228 11 6 0 -1.070487 1.209400 0.253075 12 1 0 -0.892814 1.288165 1.308863 13 1 0 -1.349824 2.130043 -0.228921 14 6 0 -1.070453 -1.209379 0.253218 15 1 0 -1.349791 -2.130091 -0.228653 16 1 0 -0.892738 -1.287998 1.309013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5524583 3.6681188 2.3274986 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 227.6614025331 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) = -231.615111574 A.U. after 9 cycles Convg = 0.4150D-08 -V/T = 2.0022 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 -0.000438626 -0.000001674 0.000471324 2 1 0.000176631 -0.000000111 0.000019697 3 6 0.011457903 -0.001792059 0.002896707 4 1 -0.000330995 0.000634704 0.000425761 5 1 -0.000342038 0.001251505 -0.000793862 6 6 0.011458360 0.001797527 0.002901273 7 1 -0.000340977 -0.001254691 -0.000793562 8 1 -0.000331131 -0.000634765 0.000428947 9 6 0.000438162 -0.000001511 -0.000473348 10 1 -0.000177598 -0.000000125 -0.000019572 11 6 -0.011459197 -0.001793618 -0.002893449 12 1 0.000334333 0.000635554 -0.000425896 13 1 0.000340659 0.001251910 0.000791972 14 6 -0.011458448 0.001795998 -0.002900580 15 1 0.000341214 -0.001254195 0.000793564 16 1 0.000331749 -0.000634448 -0.000428977 ------------------------------------------------------------------- Cartesian Forces: Max 0.011459197 RMS 0.003489888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004033043 RMS 0.000926838 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.35D-04 DEPred=-3.02D-04 R= 1.11D+00 SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1241D-01 Trust test= 1.11D+00 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02210 0.02256 0.02358 0.03329 0.03711 Eigenvalues --- 0.04661 0.05162 0.05319 0.05404 0.05662 Eigenvalues --- 0.06005 0.06005 0.06444 0.10407 0.11809 Eigenvalues --- 0.11901 0.11934 0.14349 0.15026 0.15044 Eigenvalues --- 0.15237 0.15435 0.15530 0.15553 0.16288 Eigenvalues --- 0.18259 0.31534 0.31568 0.32909 0.35174 Eigenvalues --- 0.35619 0.36501 0.36646 0.36948 0.38135 Eigenvalues --- 0.38586 0.41762 0.44974 0.47447 0.51042 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.84418233D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16393 -0.16393 Iteration 1 RMS(Cart)= 0.00293177 RMS(Int)= 0.00001347 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00001118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001118 Iteration 1 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03364 -0.00005 -0.00014 0.00001 -0.00013 2.03352 R2 2.60925 0.00005 -0.00001 -0.00022 -0.00023 2.60901 R3 2.60924 0.00005 -0.00001 -0.00022 -0.00023 2.60901 R4 2.02867 0.00011 -0.00004 -0.00083 -0.00087 2.02780 R5 2.03348 -0.00014 -0.00028 -0.00247 -0.00273 2.03076 R6 4.15740 -0.00403 0.00000 0.00000 0.00000 4.15740 R7 4.74335 -0.00185 0.00275 -0.00076 0.00199 4.74534 R8 4.89366 -0.00193 0.00319 0.00385 0.00702 4.90068 R9 4.74348 -0.00185 0.00274 -0.00079 0.00196 4.74544 R10 4.89359 -0.00193 0.00320 0.00387 0.00704 4.90063 R11 2.03349 -0.00014 -0.00028 -0.00247 -0.00273 2.03076 R12 2.02868 0.00011 -0.00004 -0.00083 -0.00087 2.02781 R13 4.15740 -0.00403 0.00000 0.00000 0.00000 4.15740 R14 4.89360 -0.00193 0.00321 0.00387 0.00705 4.90065 R15 4.74352 -0.00185 0.00274 -0.00080 0.00194 4.74546 R16 4.89358 -0.00193 0.00320 0.00387 0.00704 4.90062 R17 4.74357 -0.00185 0.00273 -0.00080 0.00194 4.74551 R18 2.03365 -0.00005 -0.00014 0.00001 -0.00013 2.03352 R19 2.60925 0.00005 -0.00001 -0.00022 -0.00023 2.60901 R20 2.60925 0.00005 -0.00001 -0.00022 -0.00023 2.60901 R21 2.02867 0.00011 -0.00004 -0.00083 -0.00087 2.02781 R22 2.03348 -0.00014 -0.00028 -0.00247 -0.00273 2.03076 R23 2.03349 -0.00014 -0.00028 -0.00247 -0.00273 2.03076 R24 2.02868 0.00011 -0.00004 -0.00083 -0.00087 2.02781 A1 2.05823 0.00003 -0.00006 0.00145 0.00138 2.05961 A2 2.05822 0.00003 -0.00006 0.00145 0.00139 2.05961 A3 2.13456 -0.00001 0.00127 -0.00314 -0.00192 2.13264 A4 2.09807 -0.00052 0.00060 -0.00284 -0.00225 2.09581 A5 2.09454 -0.00050 -0.00128 -0.00054 -0.00182 2.09271 A6 1.74007 -0.00010 -0.00228 0.00069 -0.00158 1.73849 A7 1.55821 -0.00033 -0.00181 -0.00155 -0.00335 1.55487 A8 2.16289 -0.00003 -0.00279 -0.00033 -0.00312 2.15977 A9 2.00504 0.00020 0.00025 0.00187 0.00211 2.00715 A10 2.07179 0.00121 0.00116 0.00029 0.00143 2.07323 A11 1.39842 0.00094 0.00110 0.00257 0.00367 1.40209 A12 1.46803 0.00096 0.00138 0.00512 0.00650 1.47454 A13 1.50499 0.00110 0.00300 0.00201 0.00502 1.51001 A14 0.72575 0.00034 -0.00047 -0.00044 -0.00091 0.72484 A15 2.09455 -0.00050 -0.00129 -0.00054 -0.00182 2.09273 A16 2.09807 -0.00052 0.00061 -0.00285 -0.00226 2.09581 A17 1.74001 -0.00010 -0.00228 0.00070 -0.00157 1.73844 A18 2.16285 -0.00004 -0.00279 -0.00033 -0.00311 2.15973 A19 1.55806 -0.00033 -0.00180 -0.00152 -0.00332 1.55474 A20 2.00503 0.00020 0.00025 0.00187 0.00211 2.00715 A21 1.50489 0.00110 0.00300 0.00202 0.00503 1.50993 A22 1.46813 0.00096 0.00137 0.00512 0.00649 1.47462 A23 1.39855 0.00094 0.00109 0.00256 0.00365 1.40221 A24 2.07184 0.00121 0.00115 0.00028 0.00142 2.07327 A25 0.72575 0.00034 -0.00047 -0.00045 -0.00091 0.72484 A26 2.05823 0.00003 -0.00006 0.00145 0.00138 2.05961 A27 2.05823 0.00003 -0.00006 0.00145 0.00139 2.05961 A28 2.13456 -0.00001 0.00127 -0.00314 -0.00192 2.13264 A29 1.74009 -0.00011 -0.00228 0.00069 -0.00158 1.73851 A30 0.72575 0.00034 -0.00047 -0.00044 -0.00091 0.72484 A31 1.55824 -0.00033 -0.00181 -0.00155 -0.00336 1.55489 A32 2.07170 0.00121 0.00116 0.00031 0.00146 2.07316 A33 1.46809 0.00096 0.00137 0.00511 0.00649 1.47458 A34 2.16292 -0.00004 -0.00279 -0.00034 -0.00313 2.15980 A35 1.39834 0.00094 0.00110 0.00259 0.00369 1.40203 A36 1.50503 0.00110 0.00299 0.00200 0.00501 1.51003 A37 2.09807 -0.00052 0.00060 -0.00284 -0.00225 2.09582 A38 2.09455 -0.00050 -0.00128 -0.00055 -0.00183 2.09272 A39 2.00503 0.00020 0.00025 0.00187 0.00211 2.00714 A40 1.74003 -0.00010 -0.00228 0.00070 -0.00157 1.73846 A41 0.72575 0.00034 -0.00047 -0.00045 -0.00091 0.72484 A42 2.16287 -0.00004 -0.00279 -0.00033 -0.00312 2.15975 A43 1.50490 0.00110 0.00301 0.00202 0.00504 1.50994 A44 1.39852 0.00094 0.00109 0.00256 0.00366 1.40218 A45 1.55808 -0.00033 -0.00181 -0.00153 -0.00333 1.55476 A46 1.46815 0.00096 0.00138 0.00512 0.00649 1.47464 A47 2.07181 0.00121 0.00115 0.00029 0.00143 2.07324 A48 2.09455 -0.00050 -0.00129 -0.00054 -0.00182 2.09273 A49 2.09806 -0.00052 0.00061 -0.00285 -0.00226 2.09581 A50 2.00503 0.00020 0.00025 0.00187 0.00211 2.00714 D1 2.92466 -0.00095 -0.00120 0.00120 0.00000 2.92466 D2 0.23757 0.00106 -0.00018 0.00453 0.00436 0.24193 D3 -1.61065 0.00001 -0.00060 0.00059 -0.00001 -1.61066 D4 -1.20716 0.00010 -0.00082 -0.00055 -0.00137 -1.20853 D5 -1.63471 -0.00007 -0.00113 0.00236 0.00121 -1.63349 D6 -0.49252 -0.00075 0.00338 0.00046 0.00384 -0.48868 D7 3.10357 0.00126 0.00440 0.00378 0.00820 3.11177 D8 1.25535 0.00021 0.00398 -0.00015 0.00383 1.25918 D9 1.65884 0.00030 0.00376 -0.00129 0.00247 1.66131 D10 1.23129 0.00013 0.00345 0.00161 0.00505 1.23635 D11 -0.23765 -0.00106 0.00019 -0.00452 -0.00435 -0.24199 D12 -2.92476 0.00095 0.00120 -0.00119 0.00001 -2.92474 D13 1.61054 -0.00001 0.00060 -0.00057 0.00003 1.61057 D14 1.63446 0.00007 0.00114 -0.00233 -0.00117 1.63329 D15 1.20710 -0.00010 0.00082 0.00056 0.00138 1.20849 D16 -3.10365 -0.00126 -0.00439 -0.00378 -0.00819 -3.11183 D17 0.49243 0.00075 -0.00338 -0.00045 -0.00383 0.48860 D18 -1.25546 -0.00021 -0.00398 0.00017 -0.00381 -1.25927 D19 -1.23154 -0.00013 -0.00344 -0.00158 -0.00501 -1.23655 D20 -1.65890 -0.00030 -0.00376 0.00131 -0.00246 -1.66135 D21 -0.95294 -0.00008 -0.00021 -0.00291 -0.00310 -0.95604 D22 0.95322 0.00008 0.00021 0.00287 0.00305 0.95627 D23 -1.61072 0.00001 -0.00060 0.00060 0.00000 -1.61071 D24 -1.20723 0.00010 -0.00082 -0.00054 -0.00136 -1.20859 D25 -1.63478 -0.00007 -0.00113 0.00237 0.00123 -1.63355 D26 2.92467 -0.00095 -0.00120 0.00120 -0.00001 2.92467 D27 0.23758 0.00106 -0.00019 0.00452 0.00435 0.24193 D28 1.25530 0.00021 0.00398 -0.00015 0.00384 1.25914 D29 1.65879 0.00030 0.00376 -0.00128 0.00248 1.66127 D30 1.23123 0.00013 0.00345 0.00163 0.00507 1.23630 D31 -0.49249 -0.00075 0.00337 0.00045 0.00383 -0.48866 D32 3.10360 0.00126 0.00439 0.00378 0.00819 3.11178 D33 1.61060 -0.00001 0.00060 -0.00058 0.00002 1.61062 D34 1.63453 0.00007 0.00114 -0.00234 -0.00119 1.63334 D35 1.20717 -0.00010 0.00082 0.00055 0.00137 1.20854 D36 -0.23761 -0.00106 0.00018 -0.00453 -0.00436 -0.24197 D37 -2.92472 0.00095 0.00120 -0.00120 0.00000 -2.92472 D38 -1.25542 -0.00021 -0.00398 0.00017 -0.00382 -1.25924 D39 -1.23149 -0.00013 -0.00344 -0.00159 -0.00502 -1.23651 D40 -1.65885 -0.00030 -0.00376 0.00130 -0.00247 -1.66131 D41 -3.10363 -0.00126 -0.00440 -0.00378 -0.00820 -3.11183 D42 0.49245 0.00075 -0.00338 -0.00045 -0.00383 0.48861 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.009236 0.001800 NO RMS Displacement 0.002935 0.001200 NO Predicted change in Energy=-3.560448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445168 -0.000050 0.271521 2 1 0 -1.831810 -0.000006 1.275753 3 6 0 -1.064603 -1.208709 -0.276616 4 1 0 -0.865191 -1.283331 -1.328348 5 1 0 -1.358912 -2.127772 0.196181 6 6 0 -1.064679 1.208575 -0.276744 7 1 0 -1.359087 2.127680 0.195912 8 1 0 -0.865200 1.283074 -1.328474 9 6 0 1.445177 0.000072 -0.271504 10 1 0 1.831870 0.000137 -1.275717 11 6 0 1.064697 -1.208614 0.276631 12 1 0 0.865233 -1.283243 1.328354 13 1 0 1.359113 -2.127659 -0.196133 14 6 0 1.064562 1.208672 0.276731 15 1 0 1.358908 2.127795 -0.195927 16 1 0 0.865050 1.283169 1.328455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076092 0.000000 3 C 1.380630 2.111733 0.000000 4 H 2.131376 3.059839 1.073068 0.000000 5 H 2.130802 2.432385 1.074631 1.811362 0.000000 6 C 1.380631 2.111730 2.417284 2.712059 3.382520 7 H 2.130812 2.432401 3.382528 3.768593 4.255452 8 H 2.131374 3.059841 2.712038 2.566405 3.768580 9 C 2.940913 3.623900 2.785709 2.846374 3.550967 10 H 3.623937 4.464588 3.293792 2.987340 4.107989 11 C 2.785691 3.293741 2.200000 2.511177 2.593300 12 H 2.846302 2.987224 2.511125 3.170557 2.634742 13 H 3.550974 4.107962 2.593328 2.634831 2.746193 14 C 2.785638 3.293618 3.268527 3.536991 4.124509 15 H 3.550925 4.107805 4.124582 4.226674 5.064597 16 H 2.846203 2.987034 3.536845 4.079125 4.226414 6 7 8 9 10 6 C 0.000000 7 H 1.074631 0.000000 8 H 1.073070 1.811363 0.000000 9 C 2.785656 3.550928 2.846247 0.000000 10 H 3.293670 4.107838 2.987122 1.076092 0.000000 11 C 3.268527 4.124573 3.536860 1.380630 2.111733 12 H 3.536956 4.226632 4.079108 2.131379 3.059842 13 H 4.124527 5.064605 4.226449 2.130805 2.432389 14 C 2.200000 2.593295 2.511215 1.380631 2.111732 15 H 2.593312 2.746094 2.634933 2.130812 2.432399 16 H 2.511191 2.634889 3.170653 2.131374 3.059840 11 12 13 14 15 11 C 0.000000 12 H 1.073069 0.000000 13 H 1.074630 1.811357 0.000000 14 C 2.417286 2.712062 3.382523 0.000000 15 H 3.382528 3.768597 4.255454 1.074631 0.000000 16 H 2.712043 2.566412 3.768583 1.073070 1.811361 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 1.438939 -0.000022 0.302784 2 1 0 1.803720 -0.000077 1.315162 3 6 0 1.070401 1.208650 -0.253481 4 1 0 0.893840 1.283274 -1.309290 5 1 0 1.354431 2.127703 0.225581 6 6 0 1.070373 -1.208634 -0.253594 7 1 0 1.354424 -2.127749 0.225337 8 1 0 0.893739 -1.283131 -1.309402 9 6 0 -1.438953 -0.000021 -0.302775 10 1 0 -1.803785 -0.000075 -1.315135 11 6 0 -1.070393 1.208652 0.253474 12 1 0 -0.893774 1.283279 1.309273 13 1 0 -1.354451 2.127707 -0.225567 14 6 0 -1.070367 -1.208634 0.253589 15 1 0 -1.354437 -2.127747 -0.225334 16 1 0 -0.893706 -1.283134 1.309392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5578736 3.6688185 2.3301711 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 227.7475780973 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) = -231.615160594 A.U. after 8 cycles Convg = 0.8548D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716282 -0.000000549 0.000060213 2 1 0.000161158 -0.000000077 0.000018374 3 6 0.011329402 -0.000865622 0.003044703 4 1 -0.000210972 0.000362066 0.000136118 5 1 -0.000209290 0.000150059 -0.000393198 6 6 0.011330621 0.000867841 0.003048713 7 1 -0.000209099 -0.000151448 -0.000392276 8 1 -0.000210947 -0.000361536 0.000137296 9 6 0.000715730 -0.000000347 -0.000061128 10 1 -0.000161794 -0.000000096 -0.000018531 11 6 -0.011330603 -0.000867128 -0.003042859 12 1 0.000213470 0.000362734 -0.000136149 13 1 0.000208513 0.000150174 0.000392027 14 6 -0.011330130 0.000866746 -0.003048017 15 1 0.000208727 -0.000151291 0.000392060 16 1 0.000211496 -0.000361526 -0.000137345 ------------------------------------------------------------------- Cartesian Forces: Max 0.011330621 RMS 0.003404524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004112714 RMS 0.000901488 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.90D-05 DEPred=-3.56D-05 R= 1.38D+00 SS= 1.41D+00 RLast= 3.69D-02 DXNew= 8.4853D-01 1.1068D-01 Trust test= 1.38D+00 RLast= 3.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01957 0.02256 0.02283 0.03336 0.03721 Eigenvalues --- 0.04554 0.05173 0.05329 0.05354 0.05420 Eigenvalues --- 0.06021 0.06029 0.06459 0.10410 0.11140 Eigenvalues --- 0.11918 0.11950 0.13707 0.14350 0.15040 Eigenvalues --- 0.15058 0.15241 0.15440 0.15534 0.16409 Eigenvalues --- 0.18281 0.31525 0.31559 0.32902 0.35483 Eigenvalues --- 0.35567 0.36501 0.36633 0.36906 0.38100 Eigenvalues --- 0.38704 0.41755 0.44963 0.47447 0.54133 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.12311337D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75351 -0.83265 0.07914 Iteration 1 RMS(Cart)= 0.00268624 RMS(Int)= 0.00001075 Iteration 2 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000873 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03352 -0.00004 -0.00003 -0.00006 -0.00008 2.03343 R2 2.60901 0.00040 -0.00017 0.00120 0.00103 2.61004 R3 2.60901 0.00040 -0.00017 0.00120 0.00103 2.61005 R4 2.02780 0.00037 -0.00063 0.00007 -0.00056 2.02725 R5 2.03076 0.00078 -0.00192 0.00044 -0.00147 2.02928 R6 4.15740 -0.00411 0.00000 0.00000 -0.00001 4.15739 R7 4.74534 -0.00184 0.00017 0.00049 0.00066 4.74600 R8 4.90068 -0.00180 0.00375 0.00267 0.00640 4.90708 R9 4.74544 -0.00184 0.00015 0.00047 0.00062 4.74606 R10 4.90063 -0.00180 0.00376 0.00267 0.00643 4.90705 R11 2.03076 0.00078 -0.00193 0.00044 -0.00148 2.02928 R12 2.02781 0.00037 -0.00064 0.00007 -0.00056 2.02725 R13 4.15740 -0.00411 0.00000 0.00000 -0.00001 4.15739 R14 4.90065 -0.00180 0.00376 0.00267 0.00642 4.90707 R15 4.74546 -0.00184 0.00014 0.00047 0.00062 4.74608 R16 4.90062 -0.00180 0.00376 0.00268 0.00643 4.90705 R17 4.74551 -0.00184 0.00014 0.00047 0.00061 4.74612 R18 2.03352 -0.00004 -0.00003 -0.00006 -0.00008 2.03343 R19 2.60901 0.00040 -0.00017 0.00120 0.00103 2.61004 R20 2.60901 0.00040 -0.00017 0.00120 0.00103 2.61005 R21 2.02781 0.00037 -0.00063 0.00007 -0.00056 2.02725 R22 2.03076 0.00078 -0.00192 0.00044 -0.00147 2.02928 R23 2.03076 0.00078 -0.00192 0.00044 -0.00148 2.02928 R24 2.02781 0.00037 -0.00064 0.00007 -0.00056 2.02725 A1 2.05961 -0.00008 0.00107 -0.00009 0.00098 2.06060 A2 2.05961 -0.00008 0.00107 -0.00009 0.00099 2.06059 A3 2.13264 0.00020 -0.00206 0.00006 -0.00198 2.13066 A4 2.09581 -0.00045 -0.00199 -0.00160 -0.00359 2.09222 A5 2.09271 -0.00022 -0.00076 0.00136 0.00060 2.09332 A6 1.73849 -0.00012 -0.00009 0.00014 0.00004 1.73853 A7 1.55487 -0.00026 -0.00165 -0.00041 -0.00206 1.55280 A8 2.15977 0.00015 -0.00100 -0.00007 -0.00108 2.15869 A9 2.00715 -0.00008 0.00147 -0.00060 0.00086 2.00801 A10 2.07323 0.00122 0.00052 0.00041 0.00090 2.07413 A11 1.40209 0.00079 0.00224 0.00151 0.00375 1.40585 A12 1.47454 0.00074 0.00423 0.00253 0.00678 1.48132 A13 1.51001 0.00075 0.00233 0.00017 0.00252 1.51253 A14 0.72484 0.00048 -0.00046 -0.00032 -0.00078 0.72406 A15 2.09273 -0.00022 -0.00075 0.00136 0.00060 2.09333 A16 2.09581 -0.00045 -0.00199 -0.00160 -0.00360 2.09221 A17 1.73844 -0.00012 -0.00008 0.00015 0.00005 1.73850 A18 2.15973 0.00015 -0.00100 -0.00006 -0.00107 2.15866 A19 1.55474 -0.00026 -0.00163 -0.00039 -0.00203 1.55271 A20 2.00715 -0.00008 0.00147 -0.00060 0.00086 2.00801 A21 1.50993 0.00075 0.00234 0.00019 0.00254 1.51246 A22 1.47462 0.00074 0.00423 0.00252 0.00676 1.48138 A23 1.40221 0.00079 0.00223 0.00150 0.00373 1.40594 A24 2.07327 0.00122 0.00052 0.00041 0.00090 2.07416 A25 0.72484 0.00048 -0.00046 -0.00032 -0.00078 0.72406 A26 2.05961 -0.00008 0.00107 -0.00009 0.00098 2.06060 A27 2.05961 -0.00008 0.00107 -0.00009 0.00099 2.06060 A28 2.13264 0.00020 -0.00206 0.00006 -0.00198 2.13066 A29 1.73851 -0.00012 -0.00009 0.00014 0.00004 1.73854 A30 0.72484 0.00048 -0.00046 -0.00032 -0.00078 0.72406 A31 1.55489 -0.00026 -0.00165 -0.00041 -0.00207 1.55282 A32 2.07316 0.00122 0.00054 0.00042 0.00093 2.07409 A33 1.47458 0.00074 0.00422 0.00253 0.00676 1.48134 A34 2.15980 0.00015 -0.00101 -0.00007 -0.00109 2.15870 A35 1.40203 0.00079 0.00225 0.00152 0.00378 1.40581 A36 1.51003 0.00075 0.00233 0.00017 0.00251 1.51254 A37 2.09582 -0.00045 -0.00199 -0.00160 -0.00360 2.09222 A38 2.09272 -0.00022 -0.00076 0.00136 0.00060 2.09332 A39 2.00714 -0.00008 0.00147 -0.00060 0.00086 2.00800 A40 1.73846 -0.00012 -0.00008 0.00014 0.00005 1.73851 A41 0.72484 0.00048 -0.00046 -0.00032 -0.00078 0.72406 A42 2.15975 0.00015 -0.00100 -0.00007 -0.00108 2.15867 A43 1.50994 0.00075 0.00234 0.00018 0.00254 1.51248 A44 1.40218 0.00079 0.00223 0.00150 0.00374 1.40591 A45 1.55476 -0.00026 -0.00164 -0.00039 -0.00204 1.55272 A46 1.47464 0.00074 0.00423 0.00252 0.00676 1.48140 A47 2.07324 0.00122 0.00052 0.00041 0.00090 2.07414 A48 2.09273 -0.00022 -0.00075 0.00136 0.00060 2.09333 A49 2.09581 -0.00045 -0.00199 -0.00160 -0.00360 2.09221 A50 2.00714 -0.00008 0.00147 -0.00060 0.00086 2.00800 D1 2.92466 -0.00093 0.00058 0.00033 0.00091 2.92557 D2 0.24193 0.00093 0.00337 0.00255 0.00591 0.24784 D3 -1.61066 0.00001 0.00028 0.00026 0.00055 -1.61011 D4 -1.20853 0.00020 -0.00064 -0.00003 -0.00068 -1.20921 D5 -1.63349 -0.00008 0.00146 0.00115 0.00261 -1.63088 D6 -0.48868 -0.00078 0.00126 -0.00023 0.00103 -0.48765 D7 3.11177 0.00108 0.00406 0.00199 0.00604 3.11780 D8 1.25918 0.00016 0.00097 -0.00029 0.00067 1.25985 D9 1.66131 0.00035 0.00004 -0.00059 -0.00056 1.66076 D10 1.23635 0.00007 0.00214 0.00059 0.00273 1.23908 D11 -0.24199 -0.00093 -0.00336 -0.00254 -0.00590 -0.24789 D12 -2.92474 0.00094 -0.00057 -0.00031 -0.00088 -2.92563 D13 1.61057 -0.00001 -0.00027 -0.00025 -0.00052 1.61004 D14 1.63329 0.00008 -0.00143 -0.00112 -0.00256 1.63073 D15 1.20849 -0.00020 0.00065 0.00004 0.00069 1.20918 D16 -3.11183 -0.00108 -0.00405 -0.00198 -0.00602 -3.11785 D17 0.48860 0.00078 -0.00125 0.00025 -0.00101 0.48759 D18 -1.25927 -0.00016 -0.00095 0.00031 -0.00065 -1.25992 D19 -1.23655 -0.00007 -0.00212 -0.00056 -0.00268 -1.23923 D20 -1.66135 -0.00035 -0.00004 0.00060 0.00057 -1.66078 D21 -0.95604 0.00014 -0.00224 0.00014 -0.00211 -0.95816 D22 0.95627 -0.00014 0.00220 -0.00017 0.00205 0.95832 D23 -1.61071 0.00001 0.00029 0.00027 0.00057 -1.61015 D24 -1.20859 0.00020 -0.00063 -0.00002 -0.00066 -1.20925 D25 -1.63355 -0.00008 0.00147 0.00116 0.00263 -1.63092 D26 2.92467 -0.00093 0.00058 0.00032 0.00090 2.92557 D27 0.24193 0.00093 0.00337 0.00255 0.00591 0.24784 D28 1.25914 0.00016 0.00097 -0.00029 0.00068 1.25983 D29 1.66127 0.00035 0.00005 -0.00058 -0.00054 1.66073 D30 1.23630 0.00008 0.00215 0.00060 0.00275 1.23905 D31 -0.48866 -0.00078 0.00126 -0.00024 0.00102 -0.48764 D32 3.11178 0.00108 0.00405 0.00199 0.00603 3.11781 D33 1.61062 -0.00001 -0.00028 -0.00026 -0.00054 1.61008 D34 1.63334 0.00008 -0.00144 -0.00113 -0.00257 1.63077 D35 1.20854 -0.00020 0.00064 0.00003 0.00067 1.20921 D36 -0.24197 -0.00093 -0.00337 -0.00254 -0.00591 -0.24788 D37 -2.92472 0.00093 -0.00058 -0.00032 -0.00090 -2.92561 D38 -1.25924 -0.00016 -0.00096 0.00030 -0.00066 -1.25990 D39 -1.23651 -0.00007 -0.00212 -0.00057 -0.00269 -1.23920 D40 -1.66131 -0.00035 -0.00004 0.00059 0.00056 -1.66076 D41 -3.11183 -0.00108 -0.00405 -0.00198 -0.00603 -3.11786 D42 0.48861 0.00078 -0.00126 0.00024 -0.00101 0.48760 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.009740 0.001800 NO RMS Displacement 0.002688 0.001200 NO Predicted change in Energy=-1.597119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.445575 -0.000056 0.273558 2 1 0 -1.831445 -0.000028 1.278039 3 6 0 -1.064716 -1.208522 -0.276169 4 1 0 -0.866250 -1.278178 -1.328121 5 1 0 -1.362207 -2.127882 0.192265 6 6 0 -1.064799 1.208394 -0.276266 7 1 0 -1.362382 2.127779 0.192056 8 1 0 -0.866292 1.277955 -1.328217 9 6 0 1.445579 0.000066 -0.273545 10 1 0 1.831483 0.000113 -1.278012 11 6 0 1.064811 -1.208427 0.276188 12 1 0 0.866316 -1.278089 1.328135 13 1 0 1.362398 -2.127768 -0.192222 14 6 0 1.064684 1.208490 0.276255 15 1 0 1.362204 2.127895 -0.192070 16 1 0 0.866150 1.278049 1.328201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076047 0.000000 3 C 1.381175 2.112794 0.000000 4 H 2.129458 3.058977 1.072774 0.000000 5 H 2.131010 2.434513 1.073850 1.810951 0.000000 6 C 1.381176 2.112793 2.416916 2.707187 3.382116 7 H 2.131019 2.434531 3.382122 3.762663 4.255661 8 H 2.129451 3.058975 2.707165 2.556133 3.762648 9 C 2.942463 3.625782 2.786085 2.844396 3.553702 10 H 3.625808 4.466592 3.294307 2.985684 4.109713 11 C 2.786073 3.294272 2.199995 2.511508 2.596701 12 H 2.844352 2.985609 2.511476 3.171353 2.641716 13 H 3.553705 4.109693 2.596717 2.641769 2.751600 14 C 2.786035 3.294185 3.268251 3.533561 4.126528 15 H 3.553674 4.109583 4.126583 4.225867 5.067718 16 H 2.844274 2.985468 3.533452 4.073274 4.225671 6 7 8 9 10 6 C 0.000000 7 H 1.073848 0.000000 8 H 1.072774 1.810949 0.000000 9 C 2.786047 3.553673 2.844306 0.000000 10 H 3.294220 4.109603 2.985530 1.076047 0.000000 11 C 3.268251 4.126574 3.533464 1.381175 2.112794 12 H 3.533540 4.225838 4.073265 2.129460 3.058979 13 H 4.126539 5.067719 4.225693 2.131011 2.434514 14 C 2.199995 2.596697 2.511538 1.381177 2.112795 15 H 2.596712 2.751531 2.641859 2.131020 2.434532 16 H 2.511520 2.641822 3.171421 2.129453 3.058976 11 12 13 14 15 11 C 0.000000 12 H 1.072774 0.000000 13 H 1.073850 1.810949 0.000000 14 C 2.416917 2.707189 3.382118 0.000000 15 H 3.382122 3.762665 4.255662 1.073849 0.000000 16 H 2.707169 2.556138 3.762650 1.072774 1.810947 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 1.439478 -0.000017 0.303994 2 1 0 1.804069 -0.000056 1.316393 3 6 0 1.070357 1.208463 -0.253653 4 1 0 0.894134 1.278121 -1.309559 5 1 0 1.357939 2.127812 0.220949 6 6 0 1.070334 -1.208454 -0.253736 7 1 0 1.357930 -2.127849 0.220766 8 1 0 0.894064 -1.278012 -1.309640 9 6 0 -1.439488 -0.000014 -0.303989 10 1 0 -1.804113 -0.000051 -1.316375 11 6 0 -1.070349 1.208466 0.253650 12 1 0 -0.894091 1.278125 1.309550 13 1 0 -1.357946 2.127817 -0.220940 14 6 0 -1.070333 -1.208452 0.253732 15 1 0 -1.357945 -2.127846 -0.220762 16 1 0 -0.894041 -1.278013 1.309633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5599164 3.6661964 2.3301393 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 227.7381204078 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) = -231.615181231 A.U. after 8 cycles Convg = 0.6338D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340127 -0.000000032 -0.000133043 2 1 0.000078101 0.000000018 -0.000000339 3 6 0.011106273 0.000248573 0.002964134 4 1 -0.000094557 0.000073809 -0.000078526 5 1 -0.000097026 -0.000350689 -0.000027047 6 6 0.011107908 -0.000248740 0.002966546 7 1 -0.000097503 0.000350848 -0.000025462 8 1 -0.000094049 -0.000072829 -0.000078586 9 6 0.000339587 0.000000241 0.000132896 10 1 -0.000078523 0.000000070 0.000000229 11 6 -0.011106985 0.000247331 -0.002963336 12 1 0.000096045 0.000074184 0.000078506 13 1 0.000096634 -0.000350701 0.000026488 14 6 -0.011107351 -0.000249756 -0.002966013 15 1 0.000096979 0.000350753 0.000025083 16 1 0.000094593 -0.000073079 0.000078473 ------------------------------------------------------------------- Cartesian Forces: Max 0.011107908 RMS 0.003322207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004199113 RMS 0.000910069 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.06D-05 DEPred=-1.60D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 3.01D-02 DXNew= 8.4853D-01 9.0198D-02 Trust test= 1.29D+00 RLast= 3.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01783 0.02256 0.02265 0.03340 0.03732 Eigenvalues --- 0.04155 0.04958 0.05178 0.05331 0.05430 Eigenvalues --- 0.06034 0.06049 0.06468 0.09376 0.10402 Eigenvalues --- 0.11912 0.11945 0.14001 0.14339 0.15040 Eigenvalues --- 0.15052 0.15237 0.15438 0.15530 0.16210 Eigenvalues --- 0.18291 0.31525 0.31557 0.32906 0.35515 Eigenvalues --- 0.36435 0.36501 0.36884 0.36899 0.38080 Eigenvalues --- 0.41766 0.44095 0.44954 0.47447 0.52430 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.59108777D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49285 -0.69712 0.18247 0.02179 Iteration 1 RMS(Cart)= 0.00118522 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03343 -0.00003 0.00000 -0.00010 -0.00010 2.03334 R2 2.61004 0.00003 0.00056 -0.00039 0.00017 2.61021 R3 2.61005 0.00003 0.00056 -0.00039 0.00017 2.61021 R4 2.02725 0.00053 -0.00009 0.00016 0.00007 2.02732 R5 2.02928 0.00129 -0.00013 0.00060 0.00046 2.02975 R6 4.15739 -0.00420 0.00000 0.00000 -0.00001 4.15738 R7 4.74600 -0.00182 -0.00044 0.00095 0.00051 4.74651 R8 4.90708 -0.00178 0.00130 0.00096 0.00226 4.90935 R9 4.74606 -0.00182 -0.00046 0.00094 0.00048 4.74655 R10 4.90705 -0.00178 0.00130 0.00097 0.00227 4.90933 R11 2.02928 0.00129 -0.00013 0.00060 0.00046 2.02974 R12 2.02725 0.00053 -0.00009 0.00016 0.00007 2.02732 R13 4.15739 -0.00420 0.00000 0.00000 -0.00001 4.15738 R14 4.90707 -0.00178 0.00130 0.00097 0.00227 4.90934 R15 4.74608 -0.00182 -0.00045 0.00094 0.00049 4.74657 R16 4.90705 -0.00178 0.00130 0.00097 0.00228 4.90932 R17 4.74612 -0.00182 -0.00046 0.00093 0.00048 4.74660 R18 2.03343 -0.00003 0.00000 -0.00010 -0.00010 2.03334 R19 2.61004 0.00003 0.00056 -0.00039 0.00017 2.61021 R20 2.61005 0.00003 0.00056 -0.00039 0.00017 2.61022 R21 2.02725 0.00053 -0.00009 0.00016 0.00007 2.02732 R22 2.02928 0.00129 -0.00013 0.00060 0.00046 2.02975 R23 2.02928 0.00129 -0.00013 0.00060 0.00046 2.02974 R24 2.02725 0.00053 -0.00009 0.00016 0.00007 2.02732 A1 2.06060 -0.00011 0.00021 0.00025 0.00046 2.06106 A2 2.06059 -0.00011 0.00021 0.00025 0.00046 2.06106 A3 2.13066 0.00027 -0.00075 -0.00051 -0.00126 2.12940 A4 2.09222 -0.00023 -0.00139 -0.00017 -0.00156 2.09066 A5 2.09332 -0.00024 0.00084 0.00012 0.00095 2.09427 A6 1.73853 -0.00015 0.00065 -0.00005 0.00060 1.73913 A7 1.55280 -0.00020 -0.00009 -0.00026 -0.00035 1.55245 A8 2.15869 0.00023 0.00047 -0.00001 0.00046 2.15915 A9 2.00801 -0.00022 -0.00004 -0.00032 -0.00035 2.00765 A10 2.07413 0.00123 0.00000 0.00046 0.00045 2.07458 A11 1.40585 0.00063 0.00095 0.00075 0.00170 1.40755 A12 1.48132 0.00051 0.00183 0.00070 0.00253 1.48385 A13 1.51253 0.00065 -0.00018 -0.00002 -0.00020 1.51232 A14 0.72406 0.00057 -0.00013 -0.00008 -0.00022 0.72384 A15 2.09333 -0.00024 0.00084 0.00011 0.00095 2.09428 A16 2.09221 -0.00023 -0.00139 -0.00016 -0.00155 2.09065 A17 1.73850 -0.00015 0.00065 -0.00004 0.00061 1.73910 A18 2.15866 0.00023 0.00048 -0.00001 0.00047 2.15913 A19 1.55271 -0.00020 -0.00008 -0.00025 -0.00033 1.55238 A20 2.00801 -0.00022 -0.00004 -0.00032 -0.00035 2.00765 A21 1.51246 0.00065 -0.00018 -0.00001 -0.00019 1.51228 A22 1.48138 0.00051 0.00182 0.00069 0.00252 1.48390 A23 1.40594 0.00063 0.00095 0.00074 0.00169 1.40763 A24 2.07416 0.00123 0.00000 0.00046 0.00045 2.07461 A25 0.72406 0.00057 -0.00013 -0.00008 -0.00022 0.72384 A26 2.06060 -0.00011 0.00021 0.00025 0.00046 2.06106 A27 2.06060 -0.00011 0.00021 0.00025 0.00046 2.06106 A28 2.13066 0.00027 -0.00075 -0.00051 -0.00126 2.12940 A29 1.73854 -0.00015 0.00064 -0.00005 0.00060 1.73914 A30 0.72406 0.00057 -0.00013 -0.00008 -0.00022 0.72384 A31 1.55282 -0.00020 -0.00009 -0.00026 -0.00035 1.55246 A32 2.07409 0.00123 0.00001 0.00047 0.00047 2.07456 A33 1.48134 0.00051 0.00183 0.00070 0.00252 1.48386 A34 2.15870 0.00023 0.00047 -0.00002 0.00046 2.15916 A35 1.40581 0.00063 0.00096 0.00076 0.00172 1.40753 A36 1.51254 0.00065 -0.00019 -0.00002 -0.00021 1.51233 A37 2.09222 -0.00023 -0.00139 -0.00017 -0.00156 2.09067 A38 2.09332 -0.00024 0.00084 0.00012 0.00095 2.09427 A39 2.00800 -0.00022 -0.00004 -0.00032 -0.00035 2.00765 A40 1.73851 -0.00015 0.00065 -0.00004 0.00061 1.73911 A41 0.72406 0.00057 -0.00013 -0.00008 -0.00022 0.72384 A42 2.15867 0.00023 0.00048 -0.00001 0.00046 2.15914 A43 1.51248 0.00065 -0.00018 -0.00001 -0.00019 1.51229 A44 1.40591 0.00063 0.00095 0.00074 0.00169 1.40761 A45 1.55272 -0.00020 -0.00008 -0.00025 -0.00033 1.55239 A46 1.48140 0.00051 0.00182 0.00069 0.00251 1.48391 A47 2.07414 0.00123 0.00000 0.00046 0.00045 2.07459 A48 2.09333 -0.00024 0.00084 0.00011 0.00095 2.09428 A49 2.09221 -0.00023 -0.00139 -0.00016 -0.00155 2.09065 A50 2.00800 -0.00022 -0.00004 -0.00032 -0.00035 2.00765 D1 2.92557 -0.00096 0.00061 -0.00021 0.00039 2.92597 D2 0.24784 0.00080 0.00205 0.00076 0.00280 0.25065 D3 -1.61011 0.00003 0.00035 0.00029 0.00064 -1.60947 D4 -1.20921 0.00031 0.00006 0.00011 0.00016 -1.20905 D5 -1.63088 -0.00012 0.00119 0.00069 0.00188 -1.62901 D6 -0.48765 -0.00080 -0.00073 -0.00022 -0.00094 -0.48859 D7 3.11780 0.00097 0.00072 0.00075 0.00147 3.11927 D8 1.25985 0.00020 -0.00098 0.00029 -0.00070 1.25915 D9 1.66076 0.00047 -0.00128 0.00010 -0.00118 1.65958 D10 1.23908 0.00005 -0.00014 0.00068 0.00054 1.23962 D11 -0.24789 -0.00080 -0.00204 -0.00075 -0.00279 -0.25068 D12 -2.92563 0.00096 -0.00060 0.00022 -0.00038 -2.92600 D13 1.61004 -0.00003 -0.00034 -0.00028 -0.00062 1.60942 D14 1.63073 0.00012 -0.00117 -0.00067 -0.00184 1.62889 D15 1.20918 -0.00031 -0.00005 -0.00010 -0.00015 1.20903 D16 -3.11785 -0.00097 -0.00071 -0.00075 -0.00146 -3.11931 D17 0.48759 0.00080 0.00073 0.00023 0.00096 0.48855 D18 -1.25992 -0.00020 0.00099 -0.00028 0.00071 -1.25921 D19 -1.23923 -0.00005 0.00016 -0.00066 -0.00051 -1.23974 D20 -1.66078 -0.00047 0.00128 -0.00010 0.00119 -1.65960 D21 -0.95816 0.00019 -0.00038 -0.00059 -0.00097 -0.95912 D22 0.95832 -0.00019 0.00036 0.00057 0.00093 0.95925 D23 -1.61015 0.00003 0.00036 0.00029 0.00065 -1.60950 D24 -1.20925 0.00031 0.00006 0.00011 0.00017 -1.20908 D25 -1.63092 -0.00011 0.00119 0.00069 0.00189 -1.62903 D26 2.92557 -0.00096 0.00061 -0.00021 0.00039 2.92596 D27 0.24784 0.00080 0.00205 0.00076 0.00280 0.25064 D28 1.25983 0.00020 -0.00098 0.00029 -0.00069 1.25914 D29 1.66073 0.00047 -0.00127 0.00011 -0.00117 1.65956 D30 1.23905 0.00005 -0.00014 0.00069 0.00055 1.23960 D31 -0.48764 -0.00080 -0.00073 -0.00022 -0.00095 -0.48859 D32 3.11781 0.00097 0.00071 0.00075 0.00147 3.11928 D33 1.61008 -0.00003 -0.00035 -0.00029 -0.00063 1.60944 D34 1.63077 0.00012 -0.00118 -0.00067 -0.00185 1.62892 D35 1.20921 -0.00031 -0.00006 -0.00011 -0.00016 1.20905 D36 -0.24788 -0.00080 -0.00205 -0.00075 -0.00280 -0.25068 D37 -2.92561 0.00096 -0.00060 0.00022 -0.00038 -2.92600 D38 -1.25990 -0.00020 0.00099 -0.00028 0.00070 -1.25919 D39 -1.23920 -0.00005 0.00016 -0.00067 -0.00051 -1.23972 D40 -1.66076 -0.00047 0.00128 -0.00010 0.00118 -1.65958 D41 -3.11786 -0.00097 -0.00071 -0.00075 -0.00146 -3.11931 D42 0.48760 0.00080 0.00073 0.00022 0.00096 0.48856 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.004514 0.001800 NO RMS Displacement 0.001186 0.001200 YES Predicted change in Energy=-2.736181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446434 -0.000060 0.274340 2 1 0 -1.831751 -0.000042 1.278978 3 6 0 -1.064799 -1.208179 -0.275838 4 1 0 -0.866891 -1.275791 -1.328067 5 1 0 -1.362943 -2.128645 0.190565 6 6 0 -1.064887 1.208053 -0.275916 7 1 0 -1.363120 2.128534 0.190398 8 1 0 -0.866953 1.275591 -1.328145 9 6 0 1.446436 0.000061 -0.274328 10 1 0 1.831776 0.000100 -1.278956 11 6 0 1.064894 -1.208083 0.275859 12 1 0 0.866970 -1.275700 1.328085 13 1 0 1.363129 -2.128531 -0.190524 14 6 0 1.064774 1.208148 0.275906 15 1 0 1.362940 2.128650 -0.190412 16 1 0 0.866818 1.275685 1.328131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 C 1.381265 2.113117 0.000000 4 H 2.128631 3.058623 1.072811 0.000000 5 H 2.131869 2.436263 1.074095 1.810986 0.000000 6 C 1.381266 2.113118 2.416231 2.704755 3.382306 7 H 2.131877 2.436279 3.382310 3.760506 4.257179 8 H 2.128625 3.058621 2.704738 2.551382 3.760493 9 C 2.944441 3.627570 2.786780 2.844230 3.555295 10 H 3.627588 4.468160 3.294894 2.985484 4.110630 11 C 2.786772 3.294870 2.199992 2.511764 2.597904 12 H 2.844200 2.985433 2.511744 3.171973 2.644613 13 H 3.555297 4.110615 2.597915 2.644647 2.752580 14 C 2.786743 3.294804 3.267742 3.531857 4.127382 15 H 3.555275 4.110533 4.127425 4.225709 5.069530 16 H 2.844141 2.985326 3.531776 4.070769 4.225560 6 7 8 9 10 6 C 0.000000 7 H 1.074094 0.000000 8 H 1.072812 1.810985 0.000000 9 C 2.786752 3.555273 2.844165 0.000000 10 H 3.294828 4.110547 2.985370 1.075995 0.000000 11 C 3.267742 4.127417 3.531785 1.381265 2.113117 12 H 3.531843 4.225688 4.070765 2.128632 3.058624 13 H 4.127389 5.069530 4.225576 2.131869 2.436264 14 C 2.199991 2.597902 2.511792 1.381266 2.113119 15 H 2.597913 2.752529 2.644724 2.131877 2.436280 16 H 2.511777 2.644695 3.172028 2.128625 3.058621 11 12 13 14 15 11 C 0.000000 12 H 1.072811 0.000000 13 H 1.074095 1.810984 0.000000 14 C 2.416232 2.704757 3.382307 0.000000 15 H 3.382311 3.760507 4.257180 1.074094 0.000000 16 H 2.704739 2.551385 3.760495 1.072812 1.810983 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 1.440418 -0.000014 0.304337 2 1 0 1.804772 -0.000043 1.316766 3 6 0 1.070353 1.208118 -0.253660 4 1 0 0.894359 1.275733 -1.309775 5 1 0 1.358781 2.128574 0.218833 6 6 0 1.070334 -1.208113 -0.253723 7 1 0 1.358771 -2.128605 0.218693 8 1 0 0.894308 -1.275650 -1.309838 9 6 0 -1.440424 -0.000009 -0.304334 10 1 0 -1.804803 -0.000037 -1.316753 11 6 0 -1.070346 1.208122 0.253657 12 1 0 -0.894329 1.275736 1.309768 13 1 0 -1.358782 2.128579 -0.218828 14 6 0 -1.070335 -1.208110 0.253720 15 1 0 -1.358786 -2.128601 -0.218689 16 1 0 -0.894293 -1.275649 1.309832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617896 3.6639066 2.3298246 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 227.7245065690 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) = -231.615185075 A.U. after 8 cycles Convg = 0.2221D-08 -V/T = 2.0022 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 -0.000039238 0.000000051 -0.000003529 2 1 0.000018605 0.000000077 0.000010680 3 6 0.010957636 0.000127858 0.002835271 4 1 -0.000038658 -0.000014735 -0.000062100 5 1 0.000009022 -0.000149678 -0.000008021 6 6 0.010958819 -0.000127788 0.002836865 7 1 0.000008718 0.000149641 -0.000006773 8 1 -0.000037995 0.000015592 -0.000061878 9 6 0.000038911 0.000000031 0.000003337 10 1 -0.000018873 0.000000070 -0.000010840 11 6 -0.010957911 0.000126674 -0.002834789 12 1 0.000039546 -0.000014531 0.000062121 13 1 -0.000009315 -0.000149667 0.000007684 14 6 -0.010958667 -0.000128562 -0.002836323 15 1 -0.000009084 0.000149567 0.000006444 16 1 0.000038483 0.000015401 0.000061852 ------------------------------------------------------------------- Cartesian Forces: Max 0.010958819 RMS 0.003268163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004191697 RMS 0.000905907 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.84D-06 DEPred=-2.74D-06 R= 1.41D+00 SS= 1.41D+00 RLast= 1.23D-02 DXNew= 8.4853D-01 3.6935D-02 Trust test= 1.41D+00 RLast= 1.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01686 0.02217 0.02256 0.03342 0.03737 Eigenvalues --- 0.03877 0.05177 0.05329 0.05432 0.05454 Eigenvalues --- 0.06038 0.06054 0.06470 0.08147 0.10390 Eigenvalues --- 0.11901 0.11934 0.14330 0.14450 0.15033 Eigenvalues --- 0.15042 0.15232 0.15434 0.15525 0.16053 Eigenvalues --- 0.18289 0.31526 0.31558 0.32909 0.35009 Eigenvalues --- 0.35494 0.36501 0.36696 0.36885 0.38080 Eigenvalues --- 0.38266 0.41777 0.44948 0.47447 0.52452 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.24521817D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37937 -0.39890 -0.06117 0.09708 -0.01638 Iteration 1 RMS(Cart)= 0.00031777 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000138 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03334 0.00000 -0.00004 0.00005 0.00001 2.03334 R2 2.61021 0.00004 0.00006 0.00003 0.00009 2.61030 R3 2.61021 0.00004 0.00006 0.00003 0.00009 2.61031 R4 2.02732 0.00051 0.00010 0.00003 0.00013 2.02745 R5 2.02975 0.00116 0.00040 -0.00006 0.00033 2.03008 R6 4.15738 -0.00419 0.00000 0.00000 0.00000 4.15738 R7 4.74651 -0.00181 0.00029 0.00036 0.00065 4.74716 R8 4.90935 -0.00186 0.00049 -0.00029 0.00020 4.90954 R9 4.74655 -0.00181 0.00029 0.00035 0.00064 4.74719 R10 4.90933 -0.00186 0.00049 -0.00029 0.00020 4.90953 R11 2.02974 0.00116 0.00040 -0.00006 0.00033 2.03008 R12 2.02732 0.00051 0.00010 0.00003 0.00013 2.02745 R13 4.15738 -0.00419 0.00000 0.00000 0.00000 4.15738 R14 4.90934 -0.00186 0.00049 -0.00029 0.00020 4.90954 R15 4.74657 -0.00181 0.00029 0.00035 0.00064 4.74721 R16 4.90932 -0.00186 0.00049 -0.00029 0.00020 4.90952 R17 4.74660 -0.00181 0.00029 0.00035 0.00064 4.74724 R18 2.03334 0.00000 -0.00004 0.00005 0.00001 2.03334 R19 2.61021 0.00004 0.00006 0.00003 0.00009 2.61030 R20 2.61022 0.00004 0.00006 0.00003 0.00009 2.61031 R21 2.02732 0.00051 0.00010 0.00003 0.00013 2.02745 R22 2.02975 0.00116 0.00040 -0.00006 0.00033 2.03008 R23 2.02974 0.00116 0.00040 -0.00006 0.00033 2.03008 R24 2.02732 0.00051 0.00010 0.00003 0.00013 2.02745 A1 2.06106 -0.00014 0.00004 0.00007 0.00011 2.06117 A2 2.06106 -0.00014 0.00004 0.00007 0.00011 2.06117 A3 2.12940 0.00033 -0.00016 -0.00015 -0.00032 2.12909 A4 2.09066 -0.00014 -0.00028 0.00004 -0.00023 2.09043 A5 2.09427 -0.00031 0.00037 0.00011 0.00048 2.09475 A6 1.73913 -0.00019 0.00013 -0.00006 0.00007 1.73920 A7 1.55245 -0.00018 0.00000 -0.00008 -0.00009 1.55237 A8 2.15915 0.00017 0.00017 -0.00003 0.00014 2.15929 A9 2.00765 -0.00024 -0.00030 -0.00014 -0.00044 2.00721 A10 2.07458 0.00122 0.00015 0.00016 0.00032 2.07490 A11 1.40755 0.00057 0.00039 0.00023 0.00061 1.40816 A12 1.48385 0.00043 0.00044 -0.00006 0.00038 1.48423 A13 1.51232 0.00072 -0.00023 -0.00026 -0.00049 1.51183 A14 0.72384 0.00054 -0.00004 -0.00004 -0.00008 0.72376 A15 2.09428 -0.00031 0.00037 0.00010 0.00047 2.09476 A16 2.09065 -0.00014 -0.00028 0.00004 -0.00023 2.09042 A17 1.73910 -0.00019 0.00013 -0.00005 0.00008 1.73918 A18 2.15913 0.00017 0.00017 -0.00002 0.00015 2.15927 A19 1.55238 -0.00018 0.00000 -0.00008 -0.00007 1.55231 A20 2.00765 -0.00024 -0.00030 -0.00014 -0.00044 2.00721 A21 1.51228 0.00072 -0.00023 -0.00025 -0.00048 1.51179 A22 1.48390 0.00043 0.00044 -0.00006 0.00037 1.48427 A23 1.40763 0.00057 0.00038 0.00022 0.00060 1.40823 A24 2.07461 0.00122 0.00015 0.00016 0.00031 2.07493 A25 0.72384 0.00054 -0.00004 -0.00004 -0.00008 0.72376 A26 2.06106 -0.00014 0.00004 0.00007 0.00011 2.06117 A27 2.06106 -0.00014 0.00004 0.00007 0.00011 2.06117 A28 2.12940 0.00033 -0.00016 -0.00015 -0.00032 2.12909 A29 1.73914 -0.00019 0.00013 -0.00006 0.00007 1.73921 A30 0.72384 0.00054 -0.00004 -0.00004 -0.00008 0.72376 A31 1.55246 -0.00018 0.00000 -0.00009 -0.00009 1.55237 A32 2.07456 0.00122 0.00016 0.00017 0.00033 2.07488 A33 1.48386 0.00043 0.00044 -0.00006 0.00038 1.48424 A34 2.15916 0.00017 0.00017 -0.00003 0.00014 2.15930 A35 1.40753 0.00057 0.00039 0.00023 0.00062 1.40815 A36 1.51233 0.00072 -0.00023 -0.00026 -0.00049 1.51184 A37 2.09067 -0.00014 -0.00028 0.00004 -0.00024 2.09043 A38 2.09427 -0.00031 0.00037 0.00011 0.00048 2.09475 A39 2.00765 -0.00024 -0.00030 -0.00014 -0.00044 2.00721 A40 1.73911 -0.00019 0.00013 -0.00005 0.00008 1.73919 A41 0.72384 0.00054 -0.00004 -0.00004 -0.00008 0.72376 A42 2.15914 0.00017 0.00017 -0.00003 0.00015 2.15928 A43 1.51229 0.00072 -0.00023 -0.00025 -0.00048 1.51180 A44 1.40761 0.00057 0.00038 0.00022 0.00061 1.40821 A45 1.55239 -0.00018 0.00000 -0.00008 -0.00007 1.55231 A46 1.48391 0.00043 0.00043 -0.00007 0.00037 1.48428 A47 2.07459 0.00122 0.00015 0.00016 0.00032 2.07491 A48 2.09428 -0.00031 0.00037 0.00010 0.00047 2.09476 A49 2.09065 -0.00014 -0.00028 0.00004 -0.00023 2.09042 A50 2.00765 -0.00024 -0.00030 -0.00014 -0.00044 2.00721 D1 2.92597 -0.00097 0.00001 0.00000 0.00001 2.92598 D2 0.25065 0.00075 0.00058 0.00002 0.00060 0.25125 D3 -1.60947 0.00004 0.00017 0.00020 0.00038 -1.60910 D4 -1.20905 0.00034 0.00010 0.00015 0.00025 -1.20880 D5 -1.62901 -0.00016 0.00045 0.00033 0.00078 -1.62823 D6 -0.48859 -0.00076 -0.00035 -0.00004 -0.00039 -0.48898 D7 3.11927 0.00096 0.00022 -0.00001 0.00021 3.11948 D8 1.25915 0.00024 -0.00019 0.00017 -0.00002 1.25913 D9 1.65958 0.00054 -0.00026 0.00011 -0.00015 1.65943 D10 1.23962 0.00004 0.00009 0.00029 0.00038 1.24000 D11 -0.25068 -0.00075 -0.00058 -0.00002 -0.00059 -0.25128 D12 -2.92600 0.00097 -0.00001 0.00001 0.00000 -2.92600 D13 1.60942 -0.00004 -0.00017 -0.00020 -0.00037 1.60905 D14 1.62889 0.00016 -0.00044 -0.00031 -0.00076 1.62813 D15 1.20903 -0.00034 -0.00010 -0.00015 -0.00025 1.20878 D16 -3.11931 -0.00096 -0.00021 0.00002 -0.00020 -3.11951 D17 0.48855 0.00076 0.00036 0.00004 0.00040 0.48895 D18 -1.25921 -0.00024 0.00019 -0.00016 0.00003 -1.25918 D19 -1.23974 -0.00004 -0.00008 -0.00028 -0.00036 -1.24010 D20 -1.65960 -0.00054 0.00026 -0.00011 0.00015 -1.65945 D21 -0.95912 0.00022 -0.00010 -0.00021 -0.00030 -0.95942 D22 0.95925 -0.00023 0.00009 0.00019 0.00028 0.95952 D23 -1.60950 0.00004 0.00018 0.00021 0.00038 -1.60911 D24 -1.20908 0.00034 0.00011 0.00015 0.00026 -1.20882 D25 -1.62903 -0.00016 0.00045 0.00033 0.00078 -1.62825 D26 2.92596 -0.00097 0.00001 0.00000 0.00001 2.92597 D27 0.25064 0.00075 0.00058 0.00002 0.00060 0.25125 D28 1.25914 0.00024 -0.00019 0.00017 -0.00002 1.25912 D29 1.65956 0.00054 -0.00026 0.00012 -0.00014 1.65942 D30 1.23960 0.00004 0.00009 0.00030 0.00039 1.23999 D31 -0.48859 -0.00076 -0.00035 -0.00004 -0.00039 -0.48898 D32 3.11928 0.00096 0.00022 -0.00001 0.00020 3.11948 D33 1.60944 -0.00004 -0.00017 -0.00020 -0.00037 1.60907 D34 1.62892 0.00016 -0.00044 -0.00032 -0.00076 1.62815 D35 1.20905 -0.00034 -0.00010 -0.00015 -0.00025 1.20880 D36 -0.25068 -0.00075 -0.00058 -0.00002 -0.00060 -0.25128 D37 -2.92600 0.00097 -0.00001 0.00001 0.00000 -2.92600 D38 -1.25919 -0.00024 0.00019 -0.00016 0.00003 -1.25916 D39 -1.23972 -0.00004 -0.00008 -0.00028 -0.00036 -1.24008 D40 -1.65958 -0.00054 0.00026 -0.00011 0.00014 -1.65944 D41 -3.11931 -0.00096 -0.00021 0.00002 -0.00020 -3.11951 D42 0.48856 0.00076 0.00035 0.00004 0.00040 0.48895 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001026 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-3.279241D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0728 -DE/DX = 0.0005 ! ! R5 R(3,5) 1.0741 -DE/DX = 0.0012 ! ! R6 R(3,11) 2.2 -DE/DX = -0.0042 ! ! R7 R(3,12) 2.5117 -DE/DX = -0.0018 ! ! R8 R(3,13) 2.5979 -DE/DX = -0.0019 ! ! R9 R(4,11) 2.5118 -DE/DX = -0.0018 ! ! R10 R(5,11) 2.5979 -DE/DX = -0.0019 ! ! R11 R(6,7) 1.0741 -DE/DX = 0.0012 ! ! R12 R(6,8) 1.0728 -DE/DX = 0.0005 ! ! R13 R(6,14) 2.2 -DE/DX = -0.0042 ! ! R14 R(6,15) 2.5979 -DE/DX = -0.0019 ! ! R15 R(6,16) 2.5118 -DE/DX = -0.0018 ! ! R16 R(7,14) 2.5979 -DE/DX = -0.0019 ! ! R17 R(8,14) 2.5118 -DE/DX = -0.0018 ! ! R18 R(9,10) 1.076 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3813 -DE/DX = 0.0 ! ! R20 R(9,14) 1.3813 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0728 -DE/DX = 0.0005 ! ! R22 R(11,13) 1.0741 -DE/DX = 0.0012 ! ! R23 R(14,15) 1.0741 -DE/DX = 0.0012 ! ! R24 R(14,16) 1.0728 -DE/DX = 0.0005 ! ! A1 A(2,1,3) 118.0899 -DE/DX = -0.0001 ! ! A2 A(2,1,6) 118.0899 -DE/DX = -0.0001 ! ! A3 A(3,1,6) 122.0057 -DE/DX = 0.0003 ! ! A4 A(1,3,4) 119.7863 -DE/DX = -0.0001 ! ! A5 A(1,3,5) 119.9929 -DE/DX = -0.0003 ! ! A6 A(1,3,11) 99.6449 -DE/DX = -0.0002 ! ! A7 A(1,3,12) 88.949 -DE/DX = -0.0002 ! ! A8 A(1,3,13) 123.7102 -DE/DX = 0.0002 ! ! A9 A(4,3,5) 115.0301 -DE/DX = -0.0002 ! ! A10 A(4,3,12) 118.8648 -DE/DX = 0.0012 ! ! A11 A(4,3,13) 80.6467 -DE/DX = 0.0006 ! ! A12 A(5,3,12) 85.0182 -DE/DX = 0.0004 ! ! A13 A(5,3,13) 86.6497 -DE/DX = 0.0007 ! ! A14 A(12,3,13) 41.4732 -DE/DX = 0.0005 ! ! A15 A(1,6,7) 119.9937 -DE/DX = -0.0003 ! ! A16 A(1,6,8) 119.7856 -DE/DX = -0.0001 ! ! A17 A(1,6,14) 99.6434 -DE/DX = -0.0002 ! ! A18 A(1,6,15) 123.7088 -DE/DX = 0.0002 ! ! A19 A(1,6,16) 88.9448 -DE/DX = -0.0002 ! ! A20 A(7,6,8) 115.0301 -DE/DX = -0.0002 ! ! A21 A(7,6,15) 86.647 -DE/DX = 0.0007 ! ! A22 A(7,6,16) 85.0211 -DE/DX = 0.0004 ! ! A23 A(8,6,15) 80.651 -DE/DX = 0.0006 ! ! A24 A(8,6,16) 118.8666 -DE/DX = 0.0012 ! ! A25 A(15,6,16) 41.473 -DE/DX = 0.0005 ! ! A26 A(10,9,11) 118.0899 -DE/DX = -0.0001 ! ! A27 A(10,9,14) 118.0899 -DE/DX = -0.0001 ! ! A28 A(11,9,14) 122.0057 -DE/DX = 0.0003 ! ! A29 A(3,11,9) 99.6454 -DE/DX = -0.0002 ! ! A30 A(4,11,5) 41.4732 -DE/DX = 0.0005 ! ! A31 A(4,11,9) 88.9496 -DE/DX = -0.0002 ! ! A32 A(4,11,12) 118.8633 -DE/DX = 0.0012 ! ! A33 A(4,11,13) 85.0191 -DE/DX = 0.0004 ! ! A34 A(5,11,9) 123.7108 -DE/DX = 0.0002 ! ! A35 A(5,11,12) 80.6453 -DE/DX = 0.0006 ! ! A36 A(5,11,13) 86.6503 -DE/DX = 0.0007 ! ! A37 A(9,11,12) 119.7863 -DE/DX = -0.0001 ! ! A38 A(9,11,13) 119.993 -DE/DX = -0.0003 ! ! A39 A(12,11,13) 115.03 -DE/DX = -0.0002 ! ! A40 A(6,14,9) 99.6438 -DE/DX = -0.0002 ! ! A41 A(7,14,8) 41.473 -DE/DX = 0.0005 ! ! A42 A(7,14,9) 123.7094 -DE/DX = 0.0002 ! ! A43 A(7,14,15) 86.6476 -DE/DX = 0.0007 ! ! A44 A(7,14,16) 80.6499 -DE/DX = 0.0006 ! ! A45 A(8,14,9) 88.9453 -DE/DX = -0.0002 ! ! A46 A(8,14,15) 85.022 -DE/DX = 0.0004 ! ! A47 A(8,14,16) 118.8655 -DE/DX = 0.0012 ! ! A48 A(9,14,15) 119.9937 -DE/DX = -0.0003 ! ! A49 A(9,14,16) 119.7856 -DE/DX = -0.0001 ! ! A50 A(15,14,16) 115.0299 -DE/DX = -0.0002 ! ! D1 D(2,1,3,4) 167.6456 -DE/DX = -0.001 ! ! D2 D(2,1,3,5) 14.361 -DE/DX = 0.0008 ! ! D3 D(2,1,3,11) -92.216 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -69.2734 -DE/DX = 0.0003 ! ! D5 D(2,1,3,13) -93.3351 -DE/DX = -0.0002 ! ! D6 D(6,1,3,4) -27.9942 -DE/DX = -0.0008 ! ! D7 D(6,1,3,5) 178.7212 -DE/DX = 0.001 ! ! D8 D(6,1,3,11) 72.1442 -DE/DX = 0.0002 ! ! D9 D(6,1,3,12) 95.0868 -DE/DX = 0.0005 ! ! D10 D(6,1,3,13) 71.0251 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -14.3632 -DE/DX = -0.0008 ! ! D12 D(2,1,6,8) -167.6477 -DE/DX = 0.001 ! ! D13 D(2,1,6,14) 92.213 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) 93.3285 -DE/DX = 0.0002 ! ! D15 D(2,1,6,16) 69.2722 -DE/DX = -0.0003 ! ! D16 D(3,1,6,7) -178.7234 -DE/DX = -0.001 ! ! D17 D(3,1,6,8) 27.9921 -DE/DX = 0.0008 ! ! D18 D(3,1,6,14) -72.1472 -DE/DX = -0.0002 ! ! D19 D(3,1,6,15) -71.0317 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) -95.088 -DE/DX = -0.0005 ! ! D21 D(1,3,11,9) -54.9538 -DE/DX = 0.0002 ! ! D22 D(1,6,14,9) 54.9608 -DE/DX = -0.0002 ! ! D23 D(10,9,11,3) -92.2173 -DE/DX = 0.0 ! ! D24 D(10,9,11,4) -69.275 -DE/DX = 0.0003 ! ! D25 D(10,9,11,5) -93.3366 -DE/DX = -0.0002 ! ! D26 D(10,9,11,12) 167.6454 -DE/DX = -0.001 ! ! D27 D(10,9,11,13) 14.3608 -DE/DX = 0.0008 ! ! D28 D(14,9,11,3) 72.1433 -DE/DX = 0.0002 ! ! D29 D(14,9,11,4) 95.0856 -DE/DX = 0.0005 ! ! D30 D(14,9,11,5) 71.024 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) -27.994 -DE/DX = -0.0008 ! ! D32 D(14,9,11,13) 178.7214 -DE/DX = 0.001 ! ! D33 D(10,9,14,6) 92.2143 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) 93.33 -DE/DX = 0.0002 ! ! D35 D(10,9,14,8) 69.2737 -DE/DX = -0.0003 ! ! D36 D(10,9,14,15) -14.363 -DE/DX = -0.0008 ! ! D37 D(10,9,14,16) -167.6472 -DE/DX = 0.001 ! ! D38 D(11,9,14,6) -72.1463 -DE/DX = -0.0002 ! ! D39 D(11,9,14,7) -71.0306 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) -95.0869 -DE/DX = -0.0005 ! ! D41 D(11,9,14,15) -178.7236 -DE/DX = -0.001 ! ! D42 D(11,9,14,16) 27.9922 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446434 -0.000060 0.274340 2 1 0 -1.831751 -0.000042 1.278978 3 6 0 -1.064799 -1.208179 -0.275838 4 1 0 -0.866891 -1.275791 -1.328067 5 1 0 -1.362943 -2.128645 0.190565 6 6 0 -1.064887 1.208053 -0.275916 7 1 0 -1.363120 2.128534 0.190398 8 1 0 -0.866953 1.275591 -1.328145 9 6 0 1.446436 0.000061 -0.274328 10 1 0 1.831776 0.000100 -1.278956 11 6 0 1.064894 -1.208083 0.275859 12 1 0 0.866970 -1.275700 1.328085 13 1 0 1.363129 -2.128531 -0.190524 14 6 0 1.064774 1.208148 0.275906 15 1 0 1.362940 2.128650 -0.190412 16 1 0 0.866818 1.275685 1.328131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 C 1.381265 2.113117 0.000000 4 H 2.128631 3.058623 1.072811 0.000000 5 H 2.131869 2.436263 1.074095 1.810986 0.000000 6 C 1.381266 2.113118 2.416231 2.704755 3.382306 7 H 2.131877 2.436279 3.382310 3.760506 4.257179 8 H 2.128625 3.058621 2.704738 2.551382 3.760493 9 C 2.944441 3.627570 2.786780 2.844230 3.555295 10 H 3.627588 4.468160 3.294894 2.985484 4.110630 11 C 2.786772 3.294870 2.199992 2.511764 2.597904 12 H 2.844200 2.985433 2.511744 3.171973 2.644613 13 H 3.555297 4.110615 2.597915 2.644647 2.752580 14 C 2.786743 3.294804 3.267742 3.531857 4.127382 15 H 3.555275 4.110533 4.127425 4.225709 5.069530 16 H 2.844141 2.985326 3.531776 4.070769 4.225560 6 7 8 9 10 6 C 0.000000 7 H 1.074094 0.000000 8 H 1.072812 1.810985 0.000000 9 C 2.786752 3.555273 2.844165 0.000000 10 H 3.294828 4.110547 2.985370 1.075995 0.000000 11 C 3.267742 4.127417 3.531785 1.381265 2.113117 12 H 3.531843 4.225688 4.070765 2.128632 3.058624 13 H 4.127389 5.069530 4.225576 2.131869 2.436264 14 C 2.199991 2.597902 2.511792 1.381266 2.113119 15 H 2.597913 2.752529 2.644724 2.131877 2.436280 16 H 2.511777 2.644695 3.172028 2.128625 3.058621 11 12 13 14 15 11 C 0.000000 12 H 1.072811 0.000000 13 H 1.074095 1.810984 0.000000 14 C 2.416232 2.704757 3.382307 0.000000 15 H 3.382311 3.760507 4.257180 1.074094 0.000000 16 H 2.704739 2.551385 3.760495 1.072812 1.810983 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 1.440418 -0.000014 0.304337 2 1 0 1.804772 -0.000043 1.316766 3 6 0 1.070353 1.208118 -0.253660 4 1 0 0.894359 1.275733 -1.309775 5 1 0 1.358781 2.128574 0.218833 6 6 0 1.070334 -1.208113 -0.253723 7 1 0 1.358771 -2.128605 0.218693 8 1 0 0.894308 -1.275650 -1.309838 9 6 0 -1.440424 -0.000009 -0.304334 10 1 0 -1.804803 -0.000037 -1.316753 11 6 0 -1.070346 1.208122 0.253657 12 1 0 -0.894329 1.275736 1.309768 13 1 0 -1.358782 2.128579 -0.218828 14 6 0 -1.070335 -1.208110 0.253720 15 1 0 -1.358786 -2.128601 -0.218689 16 1 0 -0.894293 -1.275649 1.309832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617896 3.6639066 2.3298246 ********************************************************************** 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 -- -11.17048 -11.16982 -11.16957 -11.16933 -11.15287 Alpha occ. eigenvalues -- -11.15285 -1.08957 -1.03946 -0.94013 -0.87951 Alpha occ. eigenvalues -- -0.75811 -0.74715 -0.65315 -0.63695 -0.60344 Alpha occ. eigenvalues -- -0.57892 -0.52964 -0.51248 -0.50427 -0.49617 Alpha occ. eigenvalues -- -0.47970 -0.30274 -0.30054 Alpha virt. eigenvalues -- 0.15802 0.16894 0.28176 0.28804 0.31312 Alpha virt. eigenvalues -- 0.31983 0.32735 0.32988 0.37695 0.38190 Alpha virt. eigenvalues -- 0.38748 0.38752 0.41755 0.53942 0.54005 Alpha virt. eigenvalues -- 0.58228 0.58643 0.87521 0.88088 0.88600 Alpha virt. eigenvalues -- 0.93194 0.98206 0.99656 1.06223 1.07159 Alpha virt. eigenvalues -- 1.07204 1.08357 1.11642 1.13266 1.18316 Alpha virt. eigenvalues -- 1.24294 1.30031 1.30353 1.31633 1.33888 Alpha virt. eigenvalues -- 1.34764 1.38110 1.40396 1.41096 1.43306 Alpha virt. eigenvalues -- 1.46198 1.51016 1.60815 1.64834 1.65626 Alpha virt. eigenvalues -- 1.75868 1.86376 1.97236 2.23359 2.26245 Alpha virt. eigenvalues -- 2.66188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272838 0.405932 0.441248 -0.051626 -0.046199 0.441244 2 H 0.405932 0.464255 -0.040930 0.002194 -0.002144 -0.040930 3 C 0.441248 -0.040930 5.304176 0.397128 0.389744 -0.105894 4 H -0.051626 0.002194 0.397128 0.469553 -0.023590 0.000592 5 H -0.046199 -0.002144 0.389744 -0.023590 0.470950 0.003066 6 C 0.441244 -0.040930 -0.105894 0.000592 0.003066 5.304175 7 H -0.046197 -0.002144 0.003066 -0.000016 -0.000058 0.389744 8 H -0.051628 0.002195 0.000592 0.001806 -0.000016 0.397127 9 C -0.038458 0.000025 -0.036272 -0.003751 0.000514 -0.036274 10 H 0.000025 0.000003 0.000133 0.000265 -0.000007 0.000133 11 C -0.036273 0.000133 0.096337 -0.011877 -0.006559 -0.016836 12 H -0.003751 0.000265 -0.011878 0.000525 -0.000246 0.000322 13 H 0.000514 -0.000007 -0.006559 -0.000246 -0.000047 0.000123 14 C -0.036275 0.000133 -0.016836 0.000322 0.000123 0.096343 15 H 0.000514 -0.000007 0.000123 -0.000005 0.000000 -0.006559 16 H -0.003751 0.000265 0.000323 0.000002 -0.000005 -0.011877 7 8 9 10 11 12 1 C -0.046197 -0.051628 -0.038458 0.000025 -0.036273 -0.003751 2 H -0.002144 0.002195 0.000025 0.000003 0.000133 0.000265 3 C 0.003066 0.000592 -0.036272 0.000133 0.096337 -0.011878 4 H -0.000016 0.001806 -0.003751 0.000265 -0.011877 0.000525 5 H -0.000058 -0.000016 0.000514 -0.000007 -0.006559 -0.000246 6 C 0.389744 0.397127 -0.036274 0.000133 -0.016836 0.000322 7 H 0.470947 -0.023589 0.000514 -0.000007 0.000123 -0.000005 8 H -0.023589 0.469555 -0.003751 0.000265 0.000323 0.000002 9 C 0.000514 -0.003751 5.272836 0.405932 0.441248 -0.051626 10 H -0.000007 0.000265 0.405932 0.464254 -0.040929 0.002194 11 C 0.000123 0.000323 0.441248 -0.040929 5.304175 0.397128 12 H -0.000005 0.000002 -0.051626 0.002194 0.397128 0.469554 13 H 0.000000 -0.000005 -0.046198 -0.002144 0.389744 -0.023590 14 C -0.006559 -0.011877 0.441244 -0.040930 -0.105894 0.000592 15 H -0.000047 -0.000246 -0.046197 -0.002144 0.003066 -0.000016 16 H -0.000246 0.000525 -0.051628 0.002195 0.000592 0.001806 13 14 15 16 1 C 0.000514 -0.036275 0.000514 -0.003751 2 H -0.000007 0.000133 -0.000007 0.000265 3 C -0.006559 -0.016836 0.000123 0.000323 4 H -0.000246 0.000322 -0.000005 0.000002 5 H -0.000047 0.000123 0.000000 -0.000005 6 C 0.000123 0.096343 -0.006559 -0.011877 7 H 0.000000 -0.006559 -0.000047 -0.000246 8 H -0.000005 -0.011877 -0.000246 0.000525 9 C -0.046198 0.441244 -0.046197 -0.051628 10 H -0.002144 -0.040930 -0.002144 0.002195 11 C 0.389744 -0.105894 0.003066 0.000592 12 H -0.023590 0.000592 -0.000016 0.001806 13 H 0.470950 0.003066 -0.000058 -0.000016 14 C 0.003066 5.304175 0.389744 0.397127 15 H -0.000058 0.389744 0.470947 -0.023590 16 H -0.000016 0.397127 -0.023590 0.469556 Mulliken atomic charges: 1 1 C -0.248157 2 H 0.210762 3 C -0.414502 4 H 0.218723 5 H 0.214474 6 C -0.414500 7 H 0.214477 8 H 0.218722 9 C -0.248157 10 H 0.210762 11 C -0.414501 12 H 0.218724 13 H 0.214474 14 C -0.414500 15 H 0.214476 16 H 0.218723 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037395 3 C 0.018696 6 C 0.018699 9 C -0.037395 11 C 0.018696 14 C 0.018699 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9682 YY= -35.6248 ZZ= -36.6098 XY= 0.0000 XZ= 1.9150 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2339 YY= 3.1095 ZZ= 2.1245 XY= 0.0000 XZ= 1.9150 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0003 XXZ= -0.0002 XZZ= 0.0001 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8740 YYYY= -307.8526 ZZZZ= -87.0532 XXXY= 0.0001 XXXZ= 13.6223 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6056 ZZZY= 0.0000 XXYY= -116.4099 XXZZ= -78.7558 YYZZ= -68.7420 XXYZ= 0.0000 YYXZ= 4.1482 ZZXY= 0.0000 N-N= 2.277245065690D+02 E-N=-9.937236760241D+02 KE= 2.311179831208D+02 1|1|UNPC-CHWS-123|FOpt|RHF|3-21G|C6H10|YY2809|03-Nov-2011|0||# opt=mod redundant hf/3-21g geom=connectivity||transition_c2h_reopt||0,1|C,-1.4 464344925,-0.0000599072,0.2743400733|H,-1.8317509491,-0.0000416655,1.2 789778317|C,-1.0647988404,-1.2081787502,-0.275838284|H,-0.8668910241,- 1.2757909307,-1.3280668989|H,-1.362942822,-2.128645285,0.1905645674|C, -1.0648865085,1.2080525194,-0.2759161381|H,-1.3631202116,2.1285339674, 0.1903975858|H,-0.8669529187,1.2755911809,-1.32814503|C,1.4464356511,0 .0000613818,-0.2743277658|H,1.8317759927,0.0000997788,-1.2789561974|C, 1.0648944077,-1.2080833811,0.2758593171|H,0.8669698617,-1.2757000898,1 .3280845798|H,1.3631290683,-2.1285306537,-0.1905235459|C,1.064774185,1 .2081482827,0.2759061693|H,1.3629396504,2.1286495809,-0.1904122878|H,0 .86681795,1.2756849714,1.3281310233||Version=IA32W-G09RevB.01|State=1- A|HF=-231.6151851|RMSD=2.221e-009|RMSF=3.268e-003|Dipole=-0.0000012,0. 0000192,0.0000006|Quadrupole=-3.8297565,2.3118057,1.5179509,-0.0002727 ,-1.5361792,-0.0000714|PG=C01 [X(C6H10)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 15:37:45 2011.