Entering Link 1 = C:\G09W\l1.exe PID= 2328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Dec-2009 ****************************************** %chk=C:\Documents and Settings\jdp07\Desktop\chairbondfrozen.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; --------------- chairbondfrozen --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.28378 0.30405 0. H -2.35378 0.30405 0. C -0.58549 1.51909 0. C -0.58549 -0.91098 0. H 0.48451 1.52121 0. H -1.12232 2.44467 0. H 0.48451 -0.9131 0. H -1.12232 -1.83657 0. C -0.13248 0.46389 -1.36901 H 0.92698 0.50511 -1.51303 C -0.90769 1.61663 -1.5538 C -0.7401 -0.74266 -0.99624 H -1.9673 1.57747 -1.41027 H -0.43998 2.53594 -1.83843 H -1.79942 -0.78594 -0.85174 H -0.14472 -1.62061 -0.85613 The following ModRedundant input section has been read: B 3 11 2.2000 F B 4 12 2.2000 F Iteration 1 RMS(Cart)= 0.02446421 RMS(Int)= 0.22972142 Iteration 2 RMS(Cart)= 0.01517422 RMS(Int)= 0.22139832 Iteration 3 RMS(Cart)= 0.00923677 RMS(Int)= 0.21666626 Iteration 4 RMS(Cart)= 0.00562891 RMS(Int)= 0.21392646 Iteration 5 RMS(Cart)= 0.00343462 RMS(Int)= 0.21231732 Iteration 6 RMS(Cart)= 0.00209730 RMS(Int)= 0.21136211 Iteration 7 RMS(Cart)= 0.00128127 RMS(Int)= 0.21079068 Iteration 8 RMS(Cart)= 0.00078296 RMS(Int)= 0.21044695 Iteration 9 RMS(Cart)= 0.00047854 RMS(Int)= 0.21023936 Iteration 10 RMS(Cart)= 0.00029252 RMS(Int)= 0.21011362 Iteration 11 RMS(Cart)= 0.00017882 RMS(Int)= 0.21003731 Iteration 12 RMS(Cart)= 0.00010932 RMS(Int)= 0.20999092 Iteration 13 RMS(Cart)= 0.00006683 RMS(Int)= 0.20996269 Iteration 14 RMS(Cart)= 0.00004086 RMS(Int)= 0.20994549 Iteration 15 RMS(Cart)= 0.00002498 RMS(Int)= 0.20993501 Iteration 16 RMS(Cart)= 0.00001527 RMS(Int)= 0.20992861 Iteration 17 RMS(Cart)= 0.00000934 RMS(Int)= 0.20992471 Iteration 18 RMS(Cart)= 0.00000571 RMS(Int)= 0.20992233 Iteration 19 RMS(Cart)= 0.00000349 RMS(Int)= 0.20992087 Iteration 20 RMS(Cart)= 0.00000213 RMS(Int)= 0.20991998 Iteration 21 RMS(Cart)= 0.00000130 RMS(Int)= 0.20991944 Iteration 22 RMS(Cart)= 0.00000080 RMS(Int)= 0.20991911 Iteration 1 RMS(Cart)= 0.02484162 RMS(Int)= 0.19290183 Iteration 2 RMS(Cart)= 0.02496598 RMS(Int)= 0.18005241 Iteration 3 RMS(Cart)= 0.02508208 RMS(Int)= 0.16891798 Iteration 4 RMS(Cart)= 0.02518863 RMS(Int)= 0.15985475 Iteration 5 RMS(Cart)= 0.02528459 RMS(Int)= 0.15322580 Iteration 6 RMS(Cart)= 0.02373428 RMS(Int)= 0.14906935 Iteration 7 RMS(Cart)= 0.01673780 RMS(Int)= 0.14562316 Iteration 8 RMS(Cart)= 0.01455876 RMS(Int)= 0.14287916 Iteration 9 RMS(Cart)= 0.01387520 RMS(Int)= 0.14114432 Iteration 10 RMS(Cart)= 0.01364510 RMS(Int)= 0.14062434 Iteration 11 RMS(Cart)= 0.01356700 RMS(Int)= 0.14141572 Iteration 12 RMS(Cart)= 0.01354581 RMS(Int)= 0.14353530 Iteration 13 RMS(Cart)= 0.01354747 RMS(Int)= 0.14694351 Iteration 14 RMS(Cart)= 0.01355865 RMS(Int)= 0.15156217 Iteration 15 RMS(Cart)= 0.01357383 RMS(Int)= 0.15728931 Iteration 16 RMS(Cart)= 0.01359069 RMS(Int)= 0.16401159 Iteration 17 RMS(Cart)= 0.01360823 RMS(Int)= 0.17161387 Iteration 18 RMS(Cart)= 0.00841063 RMS(Int)= 0.17669169 Iteration 19 RMS(Cart)= 0.00389759 RMS(Int)= 0.17911606 Iteration 20 RMS(Cart)= 0.00184444 RMS(Int)= 0.18026277 Iteration 21 RMS(Cart)= 0.00088802 RMS(Int)= 0.18080578 Iteration 22 RMS(Cart)= 0.00043316 RMS(Int)= 0.18106421 Iteration 23 RMS(Cart)= 0.00021326 RMS(Int)= 0.18118797 Iteration 24 RMS(Cart)= 0.00010565 RMS(Int)= 0.18124761 Iteration 25 RMS(Cart)= 0.00005256 RMS(Int)= 0.18127653 Iteration 26 RMS(Cart)= 0.00002622 RMS(Int)= 0.18129063 Iteration 27 RMS(Cart)= 0.00001310 RMS(Int)= 0.18129753 Iteration 28 RMS(Cart)= 0.00000655 RMS(Int)= 0.18130092 Iteration 29 RMS(Cart)= 0.00000328 RMS(Int)= 0.18130260 Iteration 30 RMS(Cart)= 0.00000164 RMS(Int)= 0.18130343 Iteration 31 RMS(Cart)= 0.00000082 RMS(Int)= 0.18130384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0701 estimate D2E/DX2 ! ! R2 R(1,3) 1.417 estimate D2E/DX2 ! ! R3 R(1,4) 1.6447 estimate D2E/DX2 ! ! R4 R(1,12) 1.7762 estimate D2E/DX2 ! ! R5 R(1,15) 1.5902 estimate D2E/DX2 ! ! R6 R(3,5) 1.0359 estimate D2E/DX2 ! ! R7 R(3,6) 1.0119 estimate D2E/DX2 ! ! R8 R(3,11) 2.2 Frozen ! ! R9 R(4,7) 1.07 estimate D2E/DX2 ! ! R10 R(4,8) 1.0701 estimate D2E/DX2 ! ! R11 R(4,12) 2.2 Frozen ! ! R12 R(4,16) 1.5718 estimate D2E/DX2 ! ! R13 R(5,9) 1.9618 estimate D2E/DX2 ! ! R14 R(6,11) 1.9706 estimate D2E/DX2 ! ! R15 R(9,10) 1.07 estimate D2E/DX2 ! ! R16 R(9,11) 1.4005 estimate D2E/DX2 ! ! R17 R(9,12) 1.3876 estimate D2E/DX2 ! ! R18 R(11,13) 1.0702 estimate D2E/DX2 ! ! R19 R(11,14) 1.0704 estimate D2E/DX2 ! ! R20 R(12,15) 1.0464 estimate D2E/DX2 ! ! R21 R(12,16) 1.2353 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.4451 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.4244 estimate D2E/DX2 ! ! A3 A(2,1,12) 105.0512 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.6679 estimate D2E/DX2 ! ! A5 A(3,1,12) 94.5322 estimate D2E/DX2 ! ! A6 A(1,3,5) 117.8519 estimate D2E/DX2 ! ! A7 A(1,3,6) 119.1376 estimate D2E/DX2 ! ! A8 A(1,3,11) 99.5304 estimate D2E/DX2 ! ! A9 A(5,3,6) 122.0853 estimate D2E/DX2 ! ! A10 A(5,3,11) 97.8828 estimate D2E/DX2 ! ! A11 A(6,3,11) 63.5862 estimate D2E/DX2 ! ! A12 A(1,4,7) 124.5454 estimate D2E/DX2 ! ! A13 A(1,4,8) 115.6823 estimate D2E/DX2 ! ! A14 A(1,4,16) 85.8817 estimate D2E/DX2 ! ! A15 A(7,4,8) 117.6514 estimate D2E/DX2 ! ! A16 A(7,4,12) 101.5419 estimate D2E/DX2 ! ! A17 A(7,4,16) 82.6284 estimate D2E/DX2 ! ! A18 A(8,4,12) 102.0663 estimate D2E/DX2 ! ! A19 A(8,4,16) 87.1729 estimate D2E/DX2 ! ! A20 A(10,9,11) 117.8846 estimate D2E/DX2 ! ! A21 A(10,9,12) 118.0286 estimate D2E/DX2 ! ! A22 A(11,9,12) 124.0819 estimate D2E/DX2 ! ! A23 A(3,11,9) 61.5936 estimate D2E/DX2 ! ! A24 A(3,11,13) 95.5959 estimate D2E/DX2 ! ! A25 A(3,11,14) 109.3744 estimate D2E/DX2 ! ! A26 A(9,11,13) 121.9454 estimate D2E/DX2 ! ! A27 A(9,11,14) 118.6752 estimate D2E/DX2 ! ! A28 A(13,11,14) 119.2468 estimate D2E/DX2 ! ! A29 A(1,12,9) 92.2222 estimate D2E/DX2 ! ! A30 A(1,12,15) 62.4158 estimate D2E/DX2 ! ! A31 A(1,12,16) 91.6109 estimate D2E/DX2 ! ! A32 A(4,12,9) 114.604 estimate D2E/DX2 ! ! A33 A(4,12,15) 87.5788 estimate D2E/DX2 ! ! A34 A(9,12,15) 120.3741 estimate D2E/DX2 ! ! A35 A(9,12,16) 122.9567 estimate D2E/DX2 ! ! A36 A(15,12,16) 111.5005 estimate D2E/DX2 ! ! D1 D(2,1,3,5) -172.517 estimate D2E/DX2 ! ! D2 D(2,1,3,6) -3.2902 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -68.2761 estimate D2E/DX2 ! ! D4 D(4,1,3,5) 21.2932 estimate D2E/DX2 ! ! D5 D(4,1,3,6) -169.48 estimate D2E/DX2 ! ! D6 D(4,1,3,11) 125.534 estimate D2E/DX2 ! ! D7 D(12,1,3,5) -59.6364 estimate D2E/DX2 ! ! D8 D(12,1,3,6) 109.5904 estimate D2E/DX2 ! ! D9 D(12,1,3,11) 44.6044 estimate D2E/DX2 ! ! D10 D(2,1,4,7) 178.8838 estimate D2E/DX2 ! ! D11 D(2,1,4,8) 15.8912 estimate D2E/DX2 ! ! D12 D(2,1,4,16) 100.7567 estimate D2E/DX2 ! ! D13 D(3,1,4,7) -13.9482 estimate D2E/DX2 ! ! D14 D(3,1,4,8) -176.9407 estimate D2E/DX2 ! ! D15 D(3,1,4,16) -92.0752 estimate D2E/DX2 ! ! D16 D(2,1,12,9) 117.929 estimate D2E/DX2 ! ! D17 D(2,1,12,15) -5.4824 estimate D2E/DX2 ! ! D18 D(2,1,12,16) -118.9971 estimate D2E/DX2 ! ! D19 D(3,1,12,9) -12.8308 estimate D2E/DX2 ! ! D20 D(3,1,12,15) -136.2422 estimate D2E/DX2 ! ! D21 D(3,1,12,16) 110.2431 estimate D2E/DX2 ! ! D22 D(1,3,11,9) -67.3516 estimate D2E/DX2 ! ! D23 D(1,3,11,13) 56.1135 estimate D2E/DX2 ! ! D24 D(1,3,11,14) 179.8129 estimate D2E/DX2 ! ! D25 D(5,3,11,9) 52.747 estimate D2E/DX2 ! ! D26 D(5,3,11,13) 176.2121 estimate D2E/DX2 ! ! D27 D(5,3,11,14) -60.0885 estimate D2E/DX2 ! ! D28 D(6,3,11,9) 174.7514 estimate D2E/DX2 ! ! D29 D(6,3,11,13) -61.7835 estimate D2E/DX2 ! ! D30 D(6,3,11,14) 61.9159 estimate D2E/DX2 ! ! D31 D(7,4,12,9) -56.1955 estimate D2E/DX2 ! ! D32 D(7,4,12,15) -178.6936 estimate D2E/DX2 ! ! D33 D(8,4,12,9) -178.0676 estimate D2E/DX2 ! ! D34 D(8,4,12,15) 59.4343 estimate D2E/DX2 ! ! D35 D(10,9,11,3) -100.9878 estimate D2E/DX2 ! ! D36 D(10,9,11,13) -179.065 estimate D2E/DX2 ! ! D37 D(10,9,11,14) -3.2828 estimate D2E/DX2 ! ! D38 D(12,9,11,3) 79.8335 estimate D2E/DX2 ! ! D39 D(12,9,11,13) 1.7563 estimate D2E/DX2 ! ! D40 D(12,9,11,14) 177.5385 estimate D2E/DX2 ! ! D41 D(10,9,12,1) 114.2774 estimate D2E/DX2 ! ! D42 D(10,9,12,4) 70.9336 estimate D2E/DX2 ! ! D43 D(10,9,12,15) 173.3212 estimate D2E/DX2 ! ! D44 D(10,9,12,16) 20.913 estimate D2E/DX2 ! ! D45 D(11,9,12,1) -66.545 estimate D2E/DX2 ! ! D46 D(11,9,12,4) -109.8888 estimate D2E/DX2 ! ! D47 D(11,9,12,15) -7.5011 estimate D2E/DX2 ! ! D48 D(11,9,12,16) -159.9094 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 -1.360995 0.096547 0.174218 2 1 0 -2.429315 0.043676 0.142887 3 6 0 -0.555001 1.261674 0.149552 4 6 0 -0.451426 -1.196233 0.628539 5 1 0 0.470381 1.139186 0.067610 6 1 0 -0.998352 2.165375 0.046015 7 1 0 0.618086 -1.204178 0.661323 8 1 0 -0.955375 -2.140284 0.630076 9 6 0 -0.233063 0.739325 -1.719507 10 1 0 0.831231 0.769593 -1.826033 11 6 0 -0.944502 1.930502 -1.909809 12 6 0 -0.823778 -0.479479 -1.417825 13 1 0 -2.008538 1.977544 -1.804772 14 1 0 -0.397508 2.830612 -2.100264 15 1 0 -1.846509 -0.533010 -1.202955 16 1 0 -0.204216 -1.418577 -0.907723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070086 0.000000 3 C 1.416953 2.235311 0.000000 4 C 1.644689 2.384382 2.506284 0.000000 5 H 2.110072 3.100653 1.035919 2.572655 0.000000 6 H 2.104281 2.560986 1.011907 3.455267 1.791845 7 H 2.417833 3.333552 2.778213 1.070043 2.421914 8 H 2.318566 2.679465 3.458977 1.070141 3.619956 9 C 2.295994 2.962425 1.967199 3.050801 1.961762 10 H 3.043000 3.877469 2.463071 3.396263 1.962828 11 C 2.807139 3.158852 2.200002 4.057438 2.557002 12 C 1.776235 2.299405 2.358076 2.199997 2.549792 13 H 2.806041 2.776738 2.538625 4.291673 3.217716 14 H 3.684656 4.114241 2.747370 4.864643 2.883371 15 H 1.590180 1.575919 2.591940 2.395932 3.127068 16 H 2.191880 2.862348 2.902521 1.571831 2.819310 6 7 8 9 10 6 H 0.000000 7 H 3.787528 0.000000 8 H 4.345305 1.831134 0.000000 9 C 2.395068 3.189045 3.786084 0.000000 10 H 2.966504 3.182474 4.206164 1.070040 0.000000 11 C 1.970613 4.344953 4.798170 1.400450 2.123194 12 C 3.027962 2.631922 2.639979 1.387602 2.113260 13 H 2.116877 4.806675 4.898382 2.166279 3.086079 14 H 2.325955 4.993728 5.698753 2.132017 2.415119 15 H 3.092018 3.162313 2.595660 2.118696 3.042251 16 H 3.792754 1.784391 1.857398 2.305726 2.589118 11 12 13 14 15 11 C 0.000000 12 C 2.462647 0.000000 13 H 1.070242 2.755058 0.000000 14 H 1.070362 3.406484 1.846743 0.000000 15 H 2.717011 1.046429 2.586758 3.770772 0.000000 16 H 3.573308 1.235300 3.948913 4.417593 1.889052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721748 0.618616 0.552109 2 1 0 0.726040 0.754734 1.613494 3 6 0 -0.216420 1.130407 -0.378303 4 6 0 2.048940 0.066287 -0.246950 5 1 0 -0.147365 0.810259 -1.361086 6 1 0 -1.013822 1.652027 -0.037686 7 1 0 2.094515 -0.104176 -1.302345 8 1 0 2.800922 -0.389807 0.362724 9 6 0 -0.896958 -0.715325 -0.381692 10 1 0 -0.964783 -0.973358 -1.417938 11 6 0 -1.982254 -0.047744 0.199451 12 6 0 0.252521 -1.076808 0.306400 13 1 0 -1.977574 0.253915 1.226290 14 1 0 -2.809960 0.225044 -0.421969 15 1 0 0.404033 -0.753655 1.290081 16 1 0 1.322531 -1.327580 -0.257655 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3615816 3.0647930 2.6444351 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 238.5772528365 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.194683568 A.U. after 20 cycles Convg = 0.7810D-08 -V/T = 1.9977 ********************************************************************** 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 -- -11.21031 -11.20916 -11.19949 -11.16492 -11.16411 Alpha occ. eigenvalues -- -11.16057 -1.19433 -1.02594 -0.96668 -0.88557 Alpha occ. eigenvalues -- -0.84926 -0.74829 -0.67580 -0.65793 -0.63222 Alpha occ. eigenvalues -- -0.58084 -0.56103 -0.54232 -0.50906 -0.49353 Alpha occ. eigenvalues -- -0.48636 -0.30557 -0.15612 Alpha virt. eigenvalues -- 0.07515 0.14915 0.24198 0.25344 0.28294 Alpha virt. eigenvalues -- 0.30765 0.32427 0.32805 0.35124 0.36967 Alpha virt. eigenvalues -- 0.37803 0.39222 0.41633 0.46438 0.48842 Alpha virt. eigenvalues -- 0.54542 0.58537 0.83889 0.85850 0.92176 Alpha virt. eigenvalues -- 0.92616 0.97242 0.98772 0.99979 1.02285 Alpha virt. eigenvalues -- 1.04288 1.04925 1.09044 1.13974 1.19456 Alpha virt. eigenvalues -- 1.24312 1.26494 1.28041 1.32417 1.33046 Alpha virt. eigenvalues -- 1.36060 1.39131 1.39600 1.40755 1.43130 Alpha virt. eigenvalues -- 1.48120 1.51436 1.59152 1.66723 1.70281 Alpha virt. eigenvalues -- 1.83577 2.01492 2.09225 2.24723 2.47066 Alpha virt. eigenvalues -- 2.84814 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.120476 0.411304 0.427252 0.188548 -0.055998 -0.047714 2 H 0.411304 0.419751 -0.028083 -0.009510 0.001073 -0.000960 3 C 0.427252 -0.028083 5.887076 -0.147544 0.404899 0.415328 4 C 0.188548 -0.009510 -0.147544 5.758223 0.002149 0.001862 5 H -0.055998 0.001073 0.404899 0.002149 0.444909 -0.010317 6 H -0.047714 -0.000960 0.415328 0.001862 -0.010317 0.436633 7 H -0.027714 0.000172 0.001817 0.383400 -0.000172 0.000000 8 H -0.040833 -0.000645 0.002868 0.380340 -0.000004 -0.000031 9 C -0.182090 0.008874 -0.248763 0.014000 -0.022085 -0.032126 10 H 0.002204 -0.000109 -0.023608 0.001286 -0.004415 0.000621 11 C -0.068022 0.001812 -0.198977 0.003104 -0.012341 -0.026532 12 C -0.030873 -0.039765 -0.123467 -0.080755 0.001662 0.008349 13 H 0.001540 0.000053 -0.005939 -0.000033 0.000569 -0.001959 14 H 0.000361 -0.000002 -0.005536 -0.000011 0.000470 0.000837 15 H -0.137707 -0.014624 -0.007508 -0.011393 0.000770 -0.000472 16 H -0.076678 0.002381 0.004960 0.075123 0.000493 -0.000164 7 8 9 10 11 12 1 C -0.027714 -0.040833 -0.182090 0.002204 -0.068022 -0.030873 2 H 0.000172 -0.000645 0.008874 -0.000109 0.001812 -0.039765 3 C 0.001817 0.002868 -0.248763 -0.023608 -0.198977 -0.123467 4 C 0.383400 0.380340 0.014000 0.001286 0.003104 -0.080755 5 H -0.000172 -0.000004 -0.022085 -0.004415 -0.012341 0.001662 6 H 0.000000 -0.000031 -0.032126 0.000621 -0.026532 0.008349 7 H 0.464580 -0.027499 -0.000193 0.000145 -0.000071 -0.009309 8 H -0.027499 0.474740 0.000803 0.000013 -0.000029 -0.009236 9 C -0.000193 0.000803 5.834567 0.415619 0.554641 0.172459 10 H 0.000145 0.000013 0.415619 0.412654 -0.027336 -0.044087 11 C -0.000071 -0.000029 0.554641 -0.027336 5.475568 -0.087210 12 C -0.009309 -0.009236 0.172459 -0.044087 -0.087210 5.892077 13 H 0.000001 0.000001 -0.055322 0.001363 0.404967 0.001400 14 H 0.000001 0.000000 -0.051614 -0.001352 0.399359 0.003050 15 H 0.001027 0.002491 -0.039233 0.001780 0.007861 0.408485 16 H -0.007514 -0.002748 -0.027515 -0.000875 0.001725 0.293677 13 14 15 16 1 C 0.001540 0.000361 -0.137707 -0.076678 2 H 0.000053 -0.000002 -0.014624 0.002381 3 C -0.005939 -0.005536 -0.007508 0.004960 4 C -0.000033 -0.000011 -0.011393 0.075123 5 H 0.000569 0.000470 0.000770 0.000493 6 H -0.001959 0.000837 -0.000472 -0.000164 7 H 0.000001 0.000001 0.001027 -0.007514 8 H 0.000001 0.000000 0.002491 -0.002748 9 C -0.055322 -0.051614 -0.039233 -0.027515 10 H 0.001363 -0.001352 0.001780 -0.000875 11 C 0.404967 0.399359 0.007861 0.001725 12 C 0.001400 0.003050 0.408485 0.293677 13 H 0.457914 -0.017693 0.000753 0.000002 14 H -0.017693 0.448660 -0.000006 -0.000019 15 H 0.000753 -0.000006 0.497932 -0.004462 16 H 0.000002 -0.000019 -0.004462 0.407638 Mulliken atomic charges: 1 1 C -0.484056 2 H 0.248279 3 C -0.354776 4 C -0.558787 5 H 0.248336 6 H 0.256645 7 H 0.221329 8 H 0.219770 9 C -0.342023 10 H 0.266097 11 C -0.428516 12 C -0.356455 13 H 0.212382 14 H 0.223494 15 H 0.294305 16 H 0.333978 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.235778 3 C 0.150205 4 C -0.117688 9 C -0.075927 11 C 0.007360 12 C 0.271827 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 556.8151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0250 Y= -0.5003 Z= -0.1685 Tot= 1.1530 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7064 YY= -46.6037 ZZ= -35.0775 XY= -6.2854 XZ= 1.3669 YZ= 2.4442 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9105 YY= -4.8079 ZZ= 6.7184 XY= -6.2854 XZ= 1.3669 YZ= 2.4442 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.6744 YYY= 1.9975 ZZZ= 0.2061 XYY= -3.9572 XXY= -2.4852 XXZ= -1.3785 XZZ= -0.1394 YZZ= 0.1123 YYZ= -1.1641 XYZ= -0.1999 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -501.7397 YYYY= -209.9017 ZZZZ= -95.8476 XXXY= -40.0233 XXXZ= 10.8416 YYYX= -10.7886 YYYZ= 7.2332 ZZZX= 1.8455 ZZZY= 6.0762 XXYY= -121.9730 XXZZ= -92.5125 YYZZ= -51.0789 XXYZ= 3.9211 YYXZ= 0.6126 ZZXY= -2.6579 N-N= 2.385772528365D+02 E-N=-1.014512126708D+03 KE= 2.317271143759D+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 0.094982044 0.027641856 0.122805459 2 1 0.001177007 0.009648905 0.026733834 3 6 -0.069565950 -0.065946904 0.100608290 4 6 -0.039073740 0.000983279 -0.012754853 5 1 0.027119221 0.009698540 0.025357556 6 1 -0.006930827 0.047915903 0.015006447 7 1 0.000141262 0.016630586 0.016989771 8 1 -0.002494095 -0.002194063 0.000977307 9 6 -0.002814208 0.111767774 -0.110127384 10 1 0.001796133 0.001240235 -0.004844277 11 6 0.038334153 -0.055206248 -0.072907303 12 6 0.010004647 -0.104449387 0.021191365 13 1 -0.000963764 -0.000201312 -0.003132438 14 1 -0.002083247 0.001635656 0.002206256 15 1 -0.027753253 -0.023644146 -0.076928071 16 1 -0.021875384 0.024479326 -0.051181958 ------------------------------------------------------------------- Cartesian Forces: Max 0.122805459 RMS 0.047480440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074725176 RMS 0.019085339 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. Eigenvalues --- 0.01395 0.02098 0.02179 0.02491 0.03070 Eigenvalues --- 0.03493 0.04078 0.04225 0.04641 0.05082 Eigenvalues --- 0.05240 0.06662 0.06876 0.07892 0.08162 Eigenvalues --- 0.08472 0.09112 0.09499 0.09719 0.11272 Eigenvalues --- 0.12036 0.12336 0.12874 0.14970 0.15998 Eigenvalues --- 0.16385 0.17992 0.21165 0.33741 0.37184 Eigenvalues --- 0.37200 0.37212 0.37219 0.37225 0.37225 Eigenvalues --- 0.40068 0.40291 0.41197 0.45650 0.46034 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15656266D-01 EMin= 1.39478075D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.02864182 RMS(Int)= 0.00057093 Iteration 2 RMS(Cart)= 0.00063582 RMS(Int)= 0.00029107 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00029107 Iteration 1 RMS(Cart)= 0.00003963 RMS(Int)= 0.00002614 Iteration 2 RMS(Cart)= 0.00001581 RMS(Int)= 0.00002910 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00003168 Iteration 4 RMS(Cart)= 0.00000252 RMS(Int)= 0.00003288 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00003338 Iteration 6 RMS(Cart)= 0.00000040 RMS(Int)= 0.00003358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02217 -0.00243 0.00000 -0.00217 -0.00217 2.02000 R2 2.67765 -0.03124 0.00000 -0.02426 -0.02477 2.65288 R3 3.10801 -0.03294 0.00000 -0.04351 -0.04357 3.06444 R4 3.35660 0.04958 0.00000 0.09827 0.09749 3.45409 R5 3.00500 0.06979 0.00000 0.13241 0.13206 3.13706 R6 1.95760 0.01292 0.00000 0.01321 0.01329 1.97089 R7 1.91223 0.04345 0.00000 0.03342 0.03340 1.94563 R8 4.15740 0.05124 0.00000 0.00000 0.00000 4.15740 R9 2.02209 0.00054 0.00000 0.00048 0.00048 2.02257 R10 2.02227 0.00311 0.00000 0.00277 0.00277 2.02505 R11 4.15739 0.00353 0.00000 0.00000 0.00000 4.15739 R12 2.97033 0.03209 0.00000 0.06247 0.06249 3.03282 R13 3.70719 0.04162 0.00000 0.07757 0.07723 3.78442 R14 3.72392 0.04981 0.00000 0.05275 0.05314 3.77706 R15 2.02208 0.00230 0.00000 0.00205 0.00205 2.02414 R16 2.64647 -0.05848 0.00000 -0.05858 -0.05863 2.58784 R17 2.62219 0.07473 0.00000 0.05124 0.05158 2.67377 R18 2.02246 0.00064 0.00000 0.00057 0.00057 2.02304 R19 2.02269 -0.00008 0.00000 -0.00007 -0.00007 2.02262 R20 1.97746 0.00271 0.00000 0.00301 0.00307 1.98053 R21 2.33438 -0.04366 0.00000 -0.05930 -0.05933 2.27505 A1 2.22434 -0.01325 0.00000 -0.03483 -0.03482 2.18951 A2 2.11926 -0.00933 0.00000 -0.01336 -0.01301 2.10625 A3 1.83349 -0.00448 0.00000 0.00618 0.00674 1.84023 A4 1.91407 0.02356 0.00000 0.04947 0.04920 1.96327 A5 1.64990 0.00907 0.00000 0.01325 0.01270 1.66260 A6 2.05690 0.00286 0.00000 -0.00056 -0.00069 2.05621 A7 2.07934 0.00344 0.00000 0.01592 0.01587 2.09522 A8 1.73713 0.00699 0.00000 0.00782 0.00772 1.74485 A9 2.13079 -0.00885 0.00000 -0.01425 -0.01411 2.11668 A10 1.70838 -0.02245 0.00000 -0.02901 -0.02890 1.67948 A11 1.10979 0.00187 0.00000 0.02729 0.02697 1.13676 A12 2.17373 -0.01410 0.00000 -0.01821 -0.01888 2.15485 A13 2.01904 0.01185 0.00000 0.01610 0.01615 2.03519 A14 1.49892 0.00396 0.00000 0.01901 0.01920 1.51812 A15 2.05340 0.00589 0.00000 0.01298 0.01281 2.06622 A16 1.77224 -0.00422 0.00000 -0.00109 -0.00082 1.77142 A17 1.44214 0.00562 0.00000 0.01502 0.01526 1.45740 A18 1.78139 -0.00448 0.00000 -0.00462 -0.00447 1.77692 A19 1.52145 0.00199 0.00000 0.00143 0.00131 1.52276 A20 2.05747 0.00199 0.00000 0.00901 0.00919 2.06666 A21 2.05999 0.00642 0.00000 0.01570 0.01589 2.07587 A22 2.16564 -0.00832 0.00000 -0.02445 -0.02501 2.14063 A23 1.07501 0.01355 0.00000 0.04865 0.04927 1.12428 A24 1.66846 -0.01191 0.00000 -0.01976 -0.01976 1.64870 A25 1.90894 0.00472 0.00000 -0.00361 -0.00418 1.90477 A26 2.12835 0.00504 0.00000 0.00555 0.00552 2.13387 A27 2.07127 -0.00504 0.00000 -0.00255 -0.00268 2.06860 A28 2.08125 0.00033 0.00000 -0.00137 -0.00149 2.07976 A29 1.60958 -0.00242 0.00000 -0.00130 -0.00133 1.60825 A30 1.08936 0.01488 0.00000 0.02665 0.02648 1.11585 A31 1.59891 -0.00439 0.00000 0.00363 0.00394 1.60285 A32 2.00022 0.00613 0.00000 0.00558 0.00485 2.00507 A33 1.52854 -0.00313 0.00000 0.00129 0.00160 1.53014 A34 2.10092 -0.00414 0.00000 0.00068 0.00060 2.10152 A35 2.14600 0.00793 0.00000 0.00776 0.00760 2.15360 A36 1.94605 0.00067 0.00000 0.00497 0.00473 1.95078 D1 -3.01099 0.00135 0.00000 -0.01938 -0.01935 -3.03034 D2 -0.05742 -0.01433 0.00000 -0.01464 -0.01464 -0.07206 D3 -1.19164 -0.01997 0.00000 -0.04896 -0.04888 -1.24053 D4 0.37164 -0.00277 0.00000 -0.02546 -0.02575 0.34589 D5 -2.95798 -0.01845 0.00000 -0.02073 -0.02104 -2.97902 D6 2.19098 -0.02409 0.00000 -0.05505 -0.05528 2.13570 D7 -1.04085 -0.00217 0.00000 -0.01399 -0.01405 -1.05491 D8 1.91271 -0.01784 0.00000 -0.00925 -0.00934 1.90337 D9 0.77849 -0.02349 0.00000 -0.04357 -0.04359 0.73491 D10 3.12211 0.01481 0.00000 0.04422 0.04388 -3.11719 D11 0.27735 -0.00083 0.00000 -0.00098 -0.00117 0.27619 D12 1.75854 0.00196 0.00000 0.00805 0.00817 1.76671 D13 -0.24344 0.01761 0.00000 0.04564 0.04581 -0.19763 D14 -3.08820 0.00197 0.00000 0.00044 0.00076 -3.08744 D15 -1.60702 0.00476 0.00000 0.00947 0.01010 -1.59692 D16 2.05825 -0.00822 0.00000 -0.00171 -0.00144 2.05681 D17 -0.09569 -0.00040 0.00000 0.00466 0.00467 -0.09102 D18 -2.07689 -0.00069 0.00000 0.00623 0.00636 -2.07053 D19 -0.22394 0.00388 0.00000 0.02853 0.02883 -0.19511 D20 -2.37788 0.01169 0.00000 0.03490 0.03494 -2.34294 D21 1.92411 0.01140 0.00000 0.03647 0.03663 1.96074 D22 -1.17551 -0.00811 0.00000 0.00399 0.00461 -1.17089 D23 0.97937 0.00145 0.00000 0.01029 0.01039 0.98976 D24 3.13833 -0.00234 0.00000 -0.00215 -0.00207 3.13625 D25 0.92061 -0.00947 0.00000 -0.00255 -0.00203 0.91858 D26 3.07548 0.00008 0.00000 0.00375 0.00375 3.07923 D27 -1.04874 -0.00370 0.00000 -0.00869 -0.00872 -1.05746 D28 3.04999 -0.00851 0.00000 -0.00813 -0.00783 3.04216 D29 -1.07833 0.00104 0.00000 -0.00184 -0.00205 -1.08038 D30 1.08064 -0.00274 0.00000 -0.01428 -0.01452 1.06612 D31 -0.98080 -0.00251 0.00000 0.00823 0.00800 -0.97280 D32 -3.11879 0.00228 0.00000 0.00545 0.00530 -3.11349 D33 -3.10787 -0.00566 0.00000 -0.00375 -0.00396 -3.11183 D34 1.03732 -0.00086 0.00000 -0.00653 -0.00666 1.03066 D35 -1.76257 -0.01359 0.00000 -0.00905 -0.00832 -1.77089 D36 -3.12527 -0.00409 0.00000 -0.01489 -0.01488 -3.14015 D37 -0.05730 0.00109 0.00000 0.01098 0.01125 -0.04605 D38 1.39336 -0.02070 0.00000 -0.03065 -0.02992 1.36343 D39 0.03065 -0.01120 0.00000 -0.03649 -0.03647 -0.00582 D40 3.09863 -0.00602 0.00000 -0.01062 -0.01035 3.08828 D41 1.99452 -0.01308 0.00000 -0.01000 -0.00957 1.98495 D42 1.23802 0.00668 0.00000 0.01488 0.01520 1.25323 D43 3.02503 0.00443 0.00000 0.02088 0.02107 3.04609 D44 0.36500 -0.00687 0.00000 -0.01408 -0.01400 0.35100 D45 -1.16143 -0.00600 0.00000 0.01158 0.01208 -1.14934 D46 -1.91792 0.01377 0.00000 0.03645 0.03686 -1.88106 D47 -0.13092 0.01151 0.00000 0.04246 0.04272 -0.08820 D48 -2.79094 0.00022 0.00000 0.00749 0.00765 -2.78329 Item Value Threshold Converged? Maximum Force 0.070004 0.000450 NO RMS Force 0.018058 0.000300 NO Maximum Displacement 0.112205 0.001800 NO RMS Displacement 0.028615 0.001200 NO Predicted change in Energy=-4.452425D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341234 0.103899 0.211561 2 1 0 -2.409353 0.063113 0.202264 3 6 0 -0.570854 1.276870 0.173644 4 6 0 -0.466983 -1.199399 0.619959 5 1 0 0.463566 1.177034 0.085585 6 1 0 -1.030352 2.192267 0.069019 7 1 0 0.602357 -1.202258 0.665115 8 1 0 -0.979359 -2.140577 0.619021 9 6 0 -0.210496 0.744593 -1.749944 10 1 0 0.853490 0.785850 -1.866323 11 6 0 -0.928277 1.900392 -1.905654 12 6 0 -0.817167 -0.494050 -1.434267 13 1 0 -1.993366 1.929995 -1.801845 14 1 0 -0.397271 2.810141 -2.095339 15 1 0 -1.844075 -0.545295 -1.231180 16 1 0 -0.219505 -1.420302 -0.950284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068938 0.000000 3 C 1.403846 2.203203 0.000000 4 C 1.621632 2.353977 2.518312 0.000000 5 H 2.103519 3.083520 1.042951 2.607472 0.000000 6 H 2.116187 2.540215 1.029581 3.482000 1.806313 7 H 2.385226 3.299363 2.786403 1.070297 2.452784 8 H 2.309686 2.659853 3.470473 1.071609 3.656929 9 C 2.352989 3.018360 2.028143 3.075928 2.002631 10 H 3.098301 3.930336 2.536005 3.444773 2.028548 11 C 2.807227 3.164253 2.200003 4.024950 2.534859 12 C 1.827823 2.350260 2.404621 2.199998 2.596680 13 H 2.795301 2.770333 2.520451 4.241237 3.188395 14 H 3.679212 4.107750 2.743963 4.842945 2.857361 15 H 1.660061 1.656641 2.629621 2.398114 3.166306 16 H 2.220664 2.885190 2.943025 1.604901 2.878500 6 7 8 9 10 6 H 0.000000 7 H 3.813643 0.000000 8 H 4.367910 1.839672 0.000000 9 C 2.465065 3.206785 3.811476 0.000000 10 H 3.045064 3.228594 4.254438 1.071127 0.000000 11 C 1.998735 4.310236 4.765084 1.369425 2.102010 12 C 3.085711 2.631352 2.636920 1.414898 2.148467 13 H 2.120451 4.757592 4.843383 2.141610 3.068846 14 H 2.338163 4.971791 5.675930 2.102539 2.390524 15 H 3.137979 3.164264 2.591505 2.145113 3.074445 16 H 3.840196 1.825518 1.886503 2.307879 2.618692 11 12 13 14 15 11 C 0.000000 12 C 2.442929 0.000000 13 H 1.070545 2.719292 0.000000 14 H 1.070323 3.395733 1.846162 0.000000 15 H 2.697219 1.048051 2.544604 3.754859 0.000000 16 H 3.527335 1.203902 3.885386 4.386274 1.866485 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748266 0.646512 0.517049 2 1 0 0.768816 0.815709 1.572311 3 6 0 -0.208721 1.161468 -0.371648 4 6 0 2.041656 0.037824 -0.248673 5 1 0 -0.175254 0.839330 -1.363038 6 1 0 -1.007011 1.703387 -0.012352 7 1 0 2.077541 -0.129033 -1.305274 8 1 0 2.791382 -0.419904 0.365121 9 6 0 -0.933221 -0.732834 -0.381041 10 1 0 -1.029491 -0.999883 -1.413867 11 6 0 -1.956147 -0.041346 0.211236 12 6 0 0.243797 -1.098523 0.313825 13 1 0 -1.924141 0.257665 1.238677 14 1 0 -2.794839 0.244397 -0.389212 15 1 0 0.400253 -0.776067 1.298688 16 1 0 1.278966 -1.374209 -0.235540 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1373587 3.0883155 2.6181964 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 237.5881887543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.247139966 A.U. after 19 cycles Convg = 0.5116D-08 -V/T = 1.9984 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 0.082416174 0.068265691 0.158417195 2 1 0.000942774 0.002682939 0.019771674 3 6 -0.082400222 -0.053820684 0.135047657 4 6 -0.048207059 0.034819710 -0.051265122 5 1 0.019488448 0.010637135 0.016523856 6 1 -0.004395388 0.033052114 0.014051780 7 1 -0.000474810 0.012131593 0.016690231 8 1 0.000110082 -0.002927926 0.002611289 9 6 -0.001370780 0.037162265 -0.118337123 10 1 -0.000178064 -0.000541051 -0.000778546 11 6 0.033866555 -0.050936321 -0.053941426 12 6 0.038510338 -0.091723645 -0.016053990 13 1 -0.000476075 0.000917172 -0.002511244 14 1 -0.003411943 0.002640321 -0.001114839 15 1 -0.019096946 -0.019467190 -0.059796501 16 1 -0.015323083 0.017107876 -0.059314890 ------------------------------------------------------------------- Cartesian Forces: Max 0.158417195 RMS 0.048763436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.079834962 RMS 0.019929783 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= -5.25D-02 DEPred=-4.45D-02 R= 1.18D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9986D-01 Trust test= 1.18D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- -3.12338 0.00149 0.01401 0.02177 0.02329 Eigenvalues --- 0.02556 0.03138 0.03714 0.04325 0.04526 Eigenvalues --- 0.04758 0.05303 0.05456 0.06723 0.07453 Eigenvalues --- 0.07967 0.08409 0.08711 0.09391 0.09983 Eigenvalues --- 0.11647 0.11927 0.12224 0.12740 0.15003 Eigenvalues --- 0.15984 0.17893 0.18170 0.23605 0.33754 Eigenvalues --- 0.37183 0.37200 0.37209 0.37220 0.37225 Eigenvalues --- 0.37234 0.39108 0.40243 0.41393 0.45368 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.12502761D+00 EMin=-3.12337843D+00 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.05812569 RMS(Int)= 0.00722353 Iteration 2 RMS(Cart)= 0.00893098 RMS(Int)= 0.00115150 Iteration 3 RMS(Cart)= 0.00001797 RMS(Int)= 0.00115131 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00115131 Iteration 1 RMS(Cart)= 0.00013105 RMS(Int)= 0.00008742 Iteration 2 RMS(Cart)= 0.00005240 RMS(Int)= 0.00009735 Iteration 3 RMS(Cart)= 0.00002096 RMS(Int)= 0.00010603 Iteration 4 RMS(Cart)= 0.00000839 RMS(Int)= 0.00011008 Iteration 5 RMS(Cart)= 0.00000336 RMS(Int)= 0.00011179 Iteration 6 RMS(Cart)= 0.00000135 RMS(Int)= 0.00011249 Iteration 7 RMS(Cart)= 0.00000054 RMS(Int)= 0.00011277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02000 -0.00122 0.00000 0.00614 0.00614 2.02614 R2 2.65288 -0.05479 0.00000 -0.11924 -0.12068 2.53220 R3 3.06444 -0.04208 0.00000 -0.02194 -0.02120 3.04324 R4 3.45409 0.07983 0.00000 0.20129 0.20025 3.65433 R5 3.13706 0.07075 0.00000 0.02795 0.02956 3.16662 R6 1.97089 0.00517 0.00000 -0.04168 -0.04247 1.92842 R7 1.94563 0.02707 0.00000 -0.07997 -0.07986 1.86576 R8 4.15740 0.04238 0.00000 0.00000 0.00000 4.15740 R9 2.02257 0.00020 0.00000 -0.00173 -0.00173 2.02084 R10 2.02505 0.00252 0.00000 -0.00280 -0.00280 2.02225 R11 4.15739 -0.01708 0.00000 0.00000 0.00000 4.15739 R12 3.03282 0.03804 0.00000 0.07955 0.07969 3.11251 R13 3.78442 0.04981 0.00000 0.06628 0.07184 3.85626 R14 3.77706 0.05453 0.00000 0.04183 0.03985 3.81691 R15 2.02414 -0.00011 0.00000 -0.01243 -0.01243 2.01171 R16 2.58784 -0.03187 0.00000 0.13012 0.12955 2.71739 R17 2.67377 0.02063 0.00000 -0.27310 -0.27205 2.40173 R18 2.02304 0.00026 0.00000 -0.00196 -0.00196 2.02108 R19 2.02262 0.00075 0.00000 0.00435 0.00435 2.02696 R20 1.98053 -0.00236 0.00000 -0.02789 -0.02795 1.95258 R21 2.27505 -0.04515 0.00000 0.01151 0.01157 2.28662 A1 2.18951 -0.01206 0.00000 0.00956 0.00938 2.19889 A2 2.10625 -0.00566 0.00000 0.01733 0.01770 2.12395 A3 1.84023 -0.00278 0.00000 0.00026 0.00147 1.84170 A4 1.96327 0.01994 0.00000 -0.02226 -0.02273 1.94054 A5 1.66260 0.01507 0.00000 0.02218 0.02060 1.68321 A6 2.05621 0.00334 0.00000 0.00145 -0.00256 2.05365 A7 2.09522 -0.00007 0.00000 -0.01760 -0.01706 2.07815 A8 1.74485 -0.00456 0.00000 -0.05123 -0.04943 1.69543 A9 2.11668 -0.00799 0.00000 0.00175 0.00139 2.11807 A10 1.67948 -0.02942 0.00000 -0.04885 -0.05150 1.62797 A11 1.13676 0.00806 0.00000 0.02368 0.02316 1.15992 A12 2.15485 -0.00772 0.00000 0.03921 0.03994 2.19479 A13 2.03519 0.00970 0.00000 -0.01613 -0.01740 2.01779 A14 1.51812 0.02470 0.00000 0.07777 0.07735 1.59547 A15 2.06622 0.00335 0.00000 -0.01342 -0.01373 2.05249 A16 1.77142 -0.00455 0.00000 -0.00199 -0.00351 1.76791 A17 1.45740 0.00084 0.00000 -0.01560 -0.01675 1.44065 A18 1.77692 -0.00912 0.00000 -0.02001 -0.01947 1.75744 A19 1.52276 -0.00498 0.00000 -0.02362 -0.02278 1.49999 A20 2.06666 0.00937 0.00000 0.03880 0.03829 2.10495 A21 2.07587 0.00859 0.00000 0.01022 0.00970 2.08558 A22 2.14063 -0.01802 0.00000 -0.04913 -0.04826 2.09237 A23 1.12428 0.02879 0.00000 0.07795 0.07568 1.19996 A24 1.64870 -0.01632 0.00000 -0.02561 -0.02442 1.62428 A25 1.90477 0.00018 0.00000 -0.01763 -0.01745 1.88732 A26 2.13387 0.00612 0.00000 0.00713 0.00727 2.14114 A27 2.06860 -0.00617 0.00000 -0.00609 -0.00608 2.06252 A28 2.07976 0.00054 0.00000 0.00047 -0.00028 2.07947 A29 1.60825 -0.00448 0.00000 0.00066 0.00303 1.61128 A30 1.11585 0.00273 0.00000 -0.06826 -0.06896 1.04689 A31 1.60285 0.00540 0.00000 0.01898 0.01786 1.62070 A32 2.00507 -0.00219 0.00000 -0.03904 -0.03829 1.96678 A33 1.53014 -0.01177 0.00000 -0.05316 -0.05421 1.47593 A34 2.10152 -0.00147 0.00000 0.01483 0.01324 2.11476 A35 2.15360 0.00041 0.00000 -0.03837 -0.03880 2.11480 A36 1.95078 0.00242 0.00000 -0.00033 -0.00062 1.95016 D1 -3.03034 0.00862 0.00000 0.04888 0.05056 -2.97978 D2 -0.07206 -0.02063 0.00000 -0.03749 -0.03666 -0.10872 D3 -1.24053 -0.02742 0.00000 -0.03748 -0.03738 -1.27790 D4 0.34589 -0.00177 0.00000 0.02494 0.02700 0.37289 D5 -2.97902 -0.03102 0.00000 -0.06144 -0.06022 -3.03924 D6 2.13570 -0.03781 0.00000 -0.06142 -0.06094 2.07476 D7 -1.05491 0.01241 0.00000 0.07115 0.07365 -0.98126 D8 1.90337 -0.01684 0.00000 -0.01522 -0.01357 1.88980 D9 0.73491 -0.02363 0.00000 -0.01521 -0.01429 0.72062 D10 -3.11719 0.01264 0.00000 -0.01089 -0.00973 -3.12692 D11 0.27619 -0.01249 0.00000 -0.05271 -0.05213 0.22405 D12 1.76671 -0.00647 0.00000 -0.03830 -0.03856 1.72815 D13 -0.19763 0.02127 0.00000 0.01094 0.01173 -0.18590 D14 -3.08744 -0.00385 0.00000 -0.03088 -0.03068 -3.11812 D15 -1.59692 0.00216 0.00000 -0.01647 -0.01711 -1.61402 D16 2.05681 -0.00010 0.00000 0.04144 0.04199 2.09880 D17 -0.09102 -0.00017 0.00000 0.00612 0.00668 -0.08434 D18 -2.07053 0.00038 0.00000 0.00427 0.00457 -2.06597 D19 -0.19511 0.00754 0.00000 0.02137 0.02199 -0.17312 D20 -2.34294 0.00747 0.00000 -0.01395 -0.01332 -2.35626 D21 1.96074 0.00803 0.00000 -0.01581 -0.01543 1.94530 D22 -1.17089 -0.00489 0.00000 0.00938 0.00868 -1.16222 D23 0.98976 0.00407 0.00000 0.01321 0.01239 1.00214 D24 3.13625 -0.00286 0.00000 -0.00377 -0.00383 3.13242 D25 0.91858 -0.01024 0.00000 -0.01362 -0.01404 0.90454 D26 3.07923 -0.00128 0.00000 -0.00979 -0.01033 3.06890 D27 -1.05746 -0.00820 0.00000 -0.02677 -0.02654 -1.08401 D28 3.04216 -0.00636 0.00000 0.00791 0.00789 3.05005 D29 -1.08038 0.00259 0.00000 0.01174 0.01160 -1.06878 D30 1.06612 -0.00433 0.00000 -0.00524 -0.00462 1.06150 D31 -0.97280 -0.00367 0.00000 -0.00231 -0.00113 -0.97393 D32 -3.11349 0.00472 0.00000 0.01855 0.01759 -3.09590 D33 -3.11183 -0.00217 0.00000 0.02055 0.02201 -3.08982 D34 1.03066 0.00622 0.00000 0.04140 0.04073 1.07140 D35 -1.77089 -0.00814 0.00000 0.01963 0.01987 -1.75103 D36 -3.14015 -0.00395 0.00000 0.00035 0.00061 -3.13954 D37 -0.04605 0.00824 0.00000 0.03787 0.03725 -0.00880 D38 1.36343 -0.01852 0.00000 0.00005 0.00118 1.36461 D39 -0.00582 -0.01434 0.00000 -0.01923 -0.01808 -0.02390 D40 3.08828 -0.00214 0.00000 0.01829 0.01856 3.10684 D41 1.98495 -0.00454 0.00000 0.03138 0.03120 2.01614 D42 1.25323 0.01408 0.00000 0.03424 0.03450 1.28772 D43 3.04609 -0.00378 0.00000 -0.05393 -0.05431 2.99178 D44 0.35100 -0.00808 0.00000 0.01120 0.01140 0.36240 D45 -1.14934 0.00589 0.00000 0.05095 0.04956 -1.09979 D46 -1.88106 0.02451 0.00000 0.05380 0.05286 -1.82820 D47 -0.08820 0.00665 0.00000 -0.03436 -0.03594 -0.12414 D48 -2.78329 0.00235 0.00000 0.03077 0.02976 -2.75353 Item Value Threshold Converged? Maximum Force 0.081277 0.000450 NO RMS Force 0.019137 0.000300 NO Maximum Displacement 0.287839 0.001800 NO RMS Displacement 0.064343 0.001200 NO Predicted change in Energy=-4.356039D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352488 0.172451 0.233761 2 1 0 -2.423651 0.129668 0.214795 3 6 0 -0.608927 1.287199 0.236513 4 6 0 -0.459932 -1.123298 0.577004 5 1 0 0.398524 1.185072 0.110077 6 1 0 -1.054537 2.161332 0.126409 7 1 0 0.607944 -1.151180 0.626377 8 1 0 -0.980567 -2.058223 0.571730 9 6 0 -0.186444 0.626093 -1.763313 10 1 0 0.871172 0.633532 -1.884379 11 6 0 -0.943576 1.844344 -1.865297 12 6 0 -0.778290 -0.467024 -1.498552 13 1 0 -2.006148 1.875414 -1.747723 14 1 0 -0.412397 2.756141 -2.057640 15 1 0 -1.780267 -0.485304 -1.246897 16 1 0 -0.179296 -1.403945 -1.021533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072185 0.000000 3 C 1.339982 2.152573 0.000000 4 C 1.610415 2.357394 2.438981 0.000000 5 H 2.026510 3.014882 1.020478 2.506699 0.000000 6 H 2.013938 2.451519 0.987320 3.368292 1.750640 7 H 2.397799 3.316706 2.752900 1.069381 2.401769 8 H 2.286581 2.645138 3.382652 1.070127 3.554431 9 C 2.356641 3.027284 2.148223 2.934664 2.040646 10 H 3.105443 3.939070 2.667613 3.304043 2.122604 11 C 2.714495 3.075308 2.200001 3.873712 2.477494 12 C 1.933789 2.449247 2.473143 2.199996 2.588822 13 H 2.693257 2.659589 2.497081 4.097244 3.116158 14 H 3.579070 4.013410 2.731218 4.689739 2.797293 15 H 1.675705 1.711338 2.591199 2.340286 3.062461 16 H 2.331773 2.986236 3.001586 1.647070 2.883995 6 7 8 9 10 6 H 0.000000 7 H 3.739859 0.000000 8 H 4.243633 1.830050 0.000000 9 C 2.584878 3.082267 3.645354 0.000000 10 H 3.175815 3.091663 4.087414 1.064549 0.000000 11 C 2.019823 4.193902 4.601141 1.437980 2.181683 12 C 3.102429 2.627744 2.618950 1.270938 2.020101 13 H 2.121245 4.650816 4.680296 2.207344 3.136863 14 H 2.352915 4.848938 5.514934 2.162125 2.486571 15 H 3.068768 3.107427 2.533969 2.010513 2.947594 16 H 3.846429 1.843704 1.899631 2.161329 2.449347 11 12 13 14 15 11 C 0.000000 12 C 2.346112 0.000000 13 H 1.069508 2.656451 0.000000 14 H 1.072623 3.291693 1.847097 0.000000 15 H 2.551418 1.033259 2.423806 3.610448 0.000000 16 H 3.442012 1.210026 3.823471 4.293503 1.859516 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712397 0.723092 0.484928 2 1 0 0.715878 0.948360 1.533175 3 6 0 -0.150734 1.203061 -0.420714 4 6 0 1.959548 -0.004538 -0.228239 5 1 0 -0.130833 0.796201 -1.356366 6 1 0 -0.914527 1.748160 -0.113653 7 1 0 2.030386 -0.247676 -1.267201 8 1 0 2.683396 -0.434847 0.432100 9 6 0 -0.855380 -0.825112 -0.351073 10 1 0 -0.917567 -1.175219 -1.354478 11 6 0 -1.890489 0.007671 0.199207 12 6 0 0.158206 -1.124997 0.354615 13 1 0 -1.860859 0.379199 1.201672 14 1 0 -2.717735 0.270347 -0.431020 15 1 0 0.310371 -0.695128 1.281806 16 1 0 1.200210 -1.464457 -0.158375 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6451677 3.3459243 2.7064527 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 240.0675342092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.285401889 A.U. after 20 cycles Convg = 0.2048D-08 -V/T = 1.9969 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 0.053798678 -0.055154669 0.185820286 2 1 0.004091605 -0.002549647 0.014488107 3 6 -0.044338184 0.000525298 0.054388966 4 6 -0.087212128 0.078524894 -0.044963754 5 1 0.040789273 0.009378308 0.015829152 6 1 -0.026060753 0.083771780 0.023050427 7 1 0.000390416 0.013754685 0.015764077 8 1 0.000616395 -0.005574595 0.009902520 9 6 0.036210739 0.091989423 -0.140094865 10 1 0.005728369 0.009656852 -0.003286190 11 6 0.055523287 -0.048381943 0.024805494 12 6 0.019193006 -0.170281871 -0.048162710 13 1 -0.001792230 -0.002703418 -0.010234608 14 1 -0.004945246 0.002022235 -0.004757202 15 1 -0.027097417 -0.027082902 -0.037831280 16 1 -0.024895811 0.022105570 -0.054718421 ------------------------------------------------------------------- Cartesian Forces: Max 0.185820286 RMS 0.055272476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.113853763 RMS 0.025066969 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.83D-02 DEPred=-4.36D-01 R= 8.78D-02 Trust test= 8.78D-02 RLast= 5.04D-01 DXMaxT set to 2.52D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.01432 0.02181 0.02301 0.02569 Eigenvalues --- 0.03237 0.03687 0.04328 0.04531 0.04811 Eigenvalues --- 0.05302 0.05386 0.05738 0.06755 0.07762 Eigenvalues --- 0.07915 0.08285 0.08594 0.09418 0.09566 Eigenvalues --- 0.11597 0.11712 0.12587 0.14500 0.15405 Eigenvalues --- 0.16069 0.18075 0.20469 0.25766 0.35699 Eigenvalues --- 0.37184 0.37200 0.37211 0.37220 0.37225 Eigenvalues --- 0.37244 0.40412 0.41747 0.44986 0.94005 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01873173D-01 EMin= 1.40191310D-03 Quartic linear search produced a step of 0.00737. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.02587532 RMS(Int)= 0.00043627 Iteration 2 RMS(Cart)= 0.00046526 RMS(Int)= 0.00024200 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00024200 Iteration 1 RMS(Cart)= 0.00004172 RMS(Int)= 0.00003165 Iteration 2 RMS(Cart)= 0.00001727 RMS(Int)= 0.00003529 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00003878 Iteration 4 RMS(Cart)= 0.00000314 RMS(Int)= 0.00004060 Iteration 5 RMS(Cart)= 0.00000139 RMS(Int)= 0.00004146 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00004187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02614 -0.00424 0.00005 -0.00217 -0.00212 2.02401 R2 2.53220 0.04515 -0.00089 -0.03055 -0.03189 2.50031 R3 3.04324 -0.08399 -0.00016 -0.05339 -0.05372 2.98953 R4 3.65433 0.08091 0.00148 0.09824 0.09899 3.75332 R5 3.16662 0.06741 0.00022 0.10172 0.10150 3.26813 R6 1.92842 0.03077 -0.00031 0.01289 0.01263 1.94105 R7 1.86576 0.08124 -0.00059 0.03731 0.03667 1.90243 R8 4.15740 0.00847 0.00000 0.00000 0.00000 4.15740 R9 2.02084 0.00076 -0.00001 0.00041 0.00040 2.02124 R10 2.02225 0.00452 -0.00002 0.00311 0.00309 2.02534 R11 4.15739 -0.01550 0.00000 0.00000 0.00001 4.15740 R12 3.11251 0.05027 0.00059 0.06127 0.06180 3.17431 R13 3.85626 0.04654 0.00053 0.05952 0.05962 3.91588 R14 3.81691 0.03947 0.00029 0.04521 0.04608 3.86299 R15 2.01171 0.00613 -0.00009 0.00176 0.00167 2.01337 R16 2.71739 -0.03235 0.00095 -0.04835 -0.04725 2.67013 R17 2.40173 0.11385 -0.00200 0.04170 0.04005 2.44177 R18 2.02108 0.00058 -0.00001 0.00045 0.00044 2.02152 R19 2.02696 0.00012 0.00003 0.00037 0.00040 2.02736 R20 1.95258 0.01489 -0.00021 0.00235 0.00216 1.95473 R21 2.28662 -0.05173 0.00009 -0.05772 -0.05775 2.22887 A1 2.19889 -0.01265 0.00007 -0.02458 -0.02451 2.17438 A2 2.12395 -0.00510 0.00013 -0.00868 -0.00839 2.11556 A3 1.84170 -0.00123 0.00001 -0.00020 0.00019 1.84190 A4 1.94054 0.01927 -0.00017 0.03523 0.03493 1.97547 A5 1.68321 0.00875 0.00015 0.01395 0.01383 1.69703 A6 2.05365 -0.00133 -0.00002 0.00022 -0.00001 2.05364 A7 2.07815 0.00684 -0.00013 0.00826 0.00810 2.08625 A8 1.69543 0.00657 -0.00036 0.00033 -0.00016 1.69527 A9 2.11807 -0.00790 0.00001 -0.01102 -0.01087 2.10720 A10 1.62797 -0.02965 -0.00038 -0.03323 -0.03350 1.59448 A11 1.15992 0.01478 0.00017 0.02319 0.02316 1.18308 A12 2.19479 -0.00947 0.00029 -0.01412 -0.01418 2.18060 A13 2.01779 0.01151 -0.00013 0.01340 0.01332 2.03110 A14 1.59547 0.02721 0.00057 0.02226 0.02316 1.61863 A15 2.05249 0.00312 -0.00010 0.00631 0.00609 2.05858 A16 1.76791 -0.01102 -0.00003 -0.00740 -0.00734 1.76057 A17 1.44065 -0.00020 -0.00012 0.00513 0.00509 1.44574 A18 1.75744 -0.00350 -0.00014 -0.00665 -0.00683 1.75061 A19 1.49999 -0.00280 -0.00017 -0.00102 -0.00137 1.49862 A20 2.10495 -0.00112 0.00028 0.00889 0.00918 2.11412 A21 2.08558 0.01911 0.00007 0.01694 0.01707 2.10265 A22 2.09237 -0.01835 -0.00036 -0.02622 -0.02679 2.06558 A23 1.19996 0.03561 0.00056 0.04706 0.04810 1.24806 A24 1.62428 -0.01363 -0.00018 -0.01980 -0.01993 1.60435 A25 1.88732 -0.00241 -0.00013 -0.00645 -0.00705 1.88027 A26 2.14114 0.00356 0.00005 0.00580 0.00587 2.14701 A27 2.06252 -0.00419 -0.00004 -0.00614 -0.00625 2.05627 A28 2.07947 0.00083 0.00000 0.00055 0.00038 2.07985 A29 1.61128 -0.00708 0.00002 -0.00628 -0.00627 1.60501 A30 1.04689 -0.00082 -0.00051 0.00952 0.00886 1.05575 A31 1.62070 -0.00255 0.00013 0.00141 0.00186 1.62257 A32 1.96678 -0.01622 -0.00028 -0.00636 -0.00708 1.95971 A33 1.47593 -0.02226 -0.00040 -0.01320 -0.01343 1.46249 A34 2.11476 0.00526 0.00010 0.00239 0.00249 2.11725 A35 2.11480 -0.00371 -0.00029 0.00043 0.00016 2.11496 A36 1.95016 -0.00737 0.00000 -0.00089 -0.00087 1.94928 D1 -2.97978 0.00577 0.00037 0.00285 0.00316 -2.97662 D2 -0.10872 -0.00499 -0.00027 -0.00902 -0.00946 -0.11818 D3 -1.27790 -0.02489 -0.00028 -0.03501 -0.03525 -1.31316 D4 0.37289 -0.00218 0.00020 -0.00754 -0.00771 0.36518 D5 -3.03924 -0.01293 -0.00044 -0.01941 -0.02033 -3.05957 D6 2.07476 -0.03284 -0.00045 -0.04540 -0.04612 2.02864 D7 -0.98126 0.00582 0.00054 0.00326 0.00378 -0.97748 D8 1.88980 -0.00493 -0.00010 -0.00861 -0.00885 1.88096 D9 0.72062 -0.02484 -0.00011 -0.03460 -0.03464 0.68598 D10 -3.12692 0.01528 -0.00007 0.02252 0.02219 -3.10473 D11 0.22405 -0.01476 -0.00038 -0.01046 -0.01115 0.21291 D12 1.72815 -0.00492 -0.00028 -0.00103 -0.00132 1.72682 D13 -0.18590 0.02159 0.00009 0.02984 0.03014 -0.15577 D14 -3.11812 -0.00845 -0.00023 -0.00314 -0.00321 -3.12132 D15 -1.61402 0.00139 -0.00013 0.00629 0.00662 -1.60740 D16 2.09880 0.00938 0.00031 0.00292 0.00328 2.10208 D17 -0.08434 -0.00206 0.00005 -0.00084 -0.00078 -0.08512 D18 -2.06597 0.00487 0.00003 0.00294 0.00307 -2.06290 D19 -0.17312 0.01983 0.00016 0.02378 0.02399 -0.14913 D20 -2.35626 0.00839 -0.00010 0.02002 0.01993 -2.33633 D21 1.94530 0.01532 -0.00011 0.02380 0.02378 1.96908 D22 -1.16222 0.00038 0.00006 0.00047 0.00088 -1.16134 D23 1.00214 0.00312 0.00009 0.00606 0.00607 1.00821 D24 3.13242 -0.00235 -0.00003 -0.00339 -0.00342 3.12900 D25 0.90454 -0.00524 -0.00010 -0.00503 -0.00464 0.89990 D26 3.06890 -0.00250 -0.00008 0.00056 0.00055 3.06945 D27 -1.08401 -0.00797 -0.00020 -0.00889 -0.00895 -1.09295 D28 3.05005 -0.00289 0.00006 -0.00622 -0.00594 3.04411 D29 -1.06878 -0.00015 0.00009 -0.00063 -0.00074 -1.06952 D30 1.06150 -0.00562 -0.00003 -0.01008 -0.01024 1.05126 D31 -0.97393 -0.00221 -0.00001 -0.00101 -0.00101 -0.97494 D32 -3.09590 0.00402 0.00013 0.00300 0.00290 -3.09300 D33 -3.08982 -0.00057 0.00016 -0.00294 -0.00274 -3.09256 D34 1.07140 0.00566 0.00030 0.00107 0.00117 1.07256 D35 -1.75103 -0.00007 0.00015 -0.00123 -0.00039 -1.75141 D36 -3.13954 -0.00638 0.00000 -0.00670 -0.00665 3.13700 D37 -0.00880 0.01533 0.00027 0.01545 0.01593 0.00714 D38 1.36461 -0.01612 0.00001 -0.01866 -0.01795 1.34666 D39 -0.02390 -0.02244 -0.00013 -0.02413 -0.02421 -0.04811 D40 3.10684 -0.00073 0.00014 -0.00197 -0.00163 3.10521 D41 2.01614 -0.00447 0.00023 -0.00500 -0.00435 2.01180 D42 1.28772 0.02415 0.00025 0.02118 0.02168 1.30941 D43 2.99178 -0.01234 -0.00040 0.00135 0.00118 2.99296 D44 0.36240 0.00318 0.00008 -0.00286 -0.00272 0.35968 D45 -1.09979 0.01170 0.00037 0.01234 0.01321 -1.08657 D46 -1.82820 0.04032 0.00039 0.03852 0.03924 -1.78896 D47 -0.12414 0.00383 -0.00026 0.01870 0.01874 -0.10541 D48 -2.75353 0.01935 0.00022 0.01448 0.01484 -2.73869 Item Value Threshold Converged? Maximum Force 0.111617 0.000450 NO RMS Force 0.025189 0.000300 NO Maximum Displacement 0.090859 0.001800 NO RMS Displacement 0.025945 0.001200 NO Predicted change in Energy=-5.398333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337345 0.181904 0.263938 2 1 0 -2.407814 0.146967 0.257091 3 6 0 -0.622253 1.295120 0.261298 4 6 0 -0.476842 -1.110434 0.567397 5 1 0 0.391492 1.210414 0.119156 6 1 0 -1.085175 2.182027 0.149083 7 1 0 0.591081 -1.136603 0.621131 8 1 0 -1.002592 -2.044373 0.562895 9 6 0 -0.163947 0.625206 -1.789514 10 1 0 0.893547 0.643700 -1.917998 11 6 0 -0.928645 1.811554 -1.855168 12 6 0 -0.772069 -0.482651 -1.520359 13 1 0 -1.991469 1.827333 -1.734760 14 1 0 -0.410292 2.731388 -2.045399 15 1 0 -1.774407 -0.497421 -1.265239 16 1 0 -0.192148 -1.401857 -1.062222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071061 0.000000 3 C 1.323107 2.122852 0.000000 4 C 1.581989 2.325080 2.429307 0.000000 5 H 2.016847 2.997676 1.027161 2.518186 0.000000 6 H 2.019226 2.429508 1.006724 3.374220 1.767901 7 H 2.363233 3.282292 2.741338 1.069594 2.408382 8 H 2.271067 2.621094 3.374586 1.071762 3.568475 9 C 2.406250 3.074450 2.205597 2.943702 2.072197 10 H 3.154517 3.984562 2.733372 3.336487 2.173297 11 C 2.704331 3.069272 2.200001 3.822429 2.449915 12 C 1.986173 2.496279 2.521352 2.199999 2.628375 13 H 2.670226 2.639024 2.478356 4.027965 3.081574 14 H 3.562630 3.996346 2.725553 4.646583 2.764329 15 H 1.729418 1.770291 2.621254 2.327663 3.086158 16 H 2.361880 3.008092 3.034861 1.679773 2.925790 6 7 8 9 10 6 H 0.000000 7 H 3.747795 0.000000 8 H 4.247414 1.835001 0.000000 9 C 2.651511 3.079812 3.655653 0.000000 10 H 3.248786 3.115789 4.120183 1.065431 0.000000 11 C 2.044205 4.139233 4.551996 1.412974 2.165227 12 C 3.159997 2.621414 2.613822 1.292132 2.049649 13 H 2.120387 4.583089 4.609470 2.188138 3.123761 14 H 2.360723 4.803591 5.473747 2.135923 2.464684 15 H 3.107216 3.092326 2.516115 2.031929 2.974261 16 H 3.887028 1.875495 1.926305 2.153772 2.468885 11 12 13 14 15 11 C 0.000000 12 C 2.323788 0.000000 13 H 1.069740 2.620865 0.000000 14 H 1.072833 3.276675 1.847683 0.000000 15 H 2.528773 1.034401 2.381606 3.590914 0.000000 16 H 3.390753 1.179466 3.757331 4.254168 1.833785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740176 0.735706 0.458659 2 1 0 0.760177 0.974117 1.502656 3 6 0 -0.125487 1.234069 -0.409024 4 6 0 1.938445 -0.034581 -0.229455 5 1 0 -0.146204 0.824550 -1.350791 6 1 0 -0.887136 1.803555 -0.078768 7 1 0 1.995434 -0.274181 -1.270308 8 1 0 2.660675 -0.476104 0.427900 9 6 0 -0.891962 -0.833391 -0.356267 10 1 0 -0.984254 -1.180648 -1.359281 11 6 0 -1.858083 0.028040 0.210339 12 6 0 0.137307 -1.153980 0.356076 13 1 0 -1.797541 0.391377 1.214662 14 1 0 -2.691739 0.315964 -0.400471 15 1 0 0.306432 -0.722606 1.280900 16 1 0 1.141784 -1.511202 -0.148460 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4540609 3.3984626 2.6963726 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 239.6593676911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.335619858 A.U. after 16 cycles Convg = 0.5110D-08 -V/T = 1.9973 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 0.041457507 -0.068567970 0.170539097 2 1 0.002548551 -0.004455699 0.010309892 3 6 -0.031159773 0.023589180 0.039275519 4 6 -0.080066679 0.077436920 -0.043646458 5 1 0.035668001 0.010783811 0.016883145 6 1 -0.017353297 0.062721354 0.022400967 7 1 -0.000070111 0.011734674 0.014979277 8 1 0.001501215 -0.003943236 0.008694164 9 6 0.019123481 0.064731758 -0.113969723 10 1 0.004580423 0.007403367 -0.001621876 11 6 0.049844039 -0.032016611 0.016410726 12 6 0.029554895 -0.144993496 -0.035411954 13 1 -0.001133015 -0.002243603 -0.010494601 14 1 -0.006328308 0.003347242 -0.004389886 15 1 -0.027597801 -0.020996119 -0.035718923 16 1 -0.020569127 0.015468428 -0.054239366 ------------------------------------------------------------------- Cartesian Forces: Max 0.170539097 RMS 0.048024941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.091399884 RMS 0.021439477 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.02D-02 DEPred=-5.40D-02 R= 9.30D-01 SS= 1.41D+00 RLast= 2.53D-01 DXNew= 4.2426D-01 7.5994D-01 Trust test= 9.30D-01 RLast= 2.53D-01 DXMaxT set to 4.24D-01 Use linear search instead of GDIIS. Linear search step of 0.502 exceeds DXMaxT= 0.424 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05137535 RMS(Int)= 0.00208543 Iteration 2 RMS(Cart)= 0.00186662 RMS(Int)= 0.00149681 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.00149681 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149681 Iteration 1 RMS(Cart)= 0.00030729 RMS(Int)= 0.00022593 Iteration 2 RMS(Cart)= 0.00012678 RMS(Int)= 0.00025186 Iteration 3 RMS(Cart)= 0.00005323 RMS(Int)= 0.00027657 Iteration 4 RMS(Cart)= 0.00002287 RMS(Int)= 0.00028937 Iteration 5 RMS(Cart)= 0.00001010 RMS(Int)= 0.00029544 Iteration 6 RMS(Cart)= 0.00000459 RMS(Int)= 0.00029827 Iteration 7 RMS(Cart)= 0.00000214 RMS(Int)= 0.00029959 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00030021 Iteration 9 RMS(Cart)= 0.00000050 RMS(Int)= 0.00030051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02401 -0.00247 -0.00425 0.00000 -0.00425 2.01976 R2 2.50031 0.05653 -0.06378 0.00000 -0.06640 2.43391 R3 2.98953 -0.08042 -0.10743 0.00000 -0.10840 2.88112 R4 3.75332 0.06794 0.19798 0.00000 0.19312 3.94645 R5 3.26813 0.05840 0.20301 0.00000 0.19998 3.46810 R6 1.94105 0.02735 0.02526 0.00000 0.02544 1.96650 R7 1.90243 0.05767 0.07334 0.00000 0.07284 1.97527 R8 4.15740 0.00983 0.00000 0.00000 0.00000 4.15740 R9 2.02124 0.00040 0.00080 0.00000 0.00080 2.02204 R10 2.02534 0.00266 0.00618 0.00000 0.00618 2.03152 R11 4.15740 -0.01581 0.00001 0.00000 0.00000 4.15740 R12 3.17431 0.04761 0.12360 0.00000 0.12312 3.29743 R13 3.91588 0.04066 0.11924 0.00000 0.11614 4.03202 R14 3.86299 0.03589 0.09215 0.00000 0.09555 3.95854 R15 2.01337 0.00487 0.00333 0.00000 0.00333 2.01671 R16 2.67013 -0.01844 -0.09451 0.00000 -0.09313 2.57701 R17 2.44177 0.09140 0.08010 0.00000 0.08214 2.52391 R18 2.02152 -0.00009 0.00088 0.00000 0.00088 2.02239 R19 2.02736 0.00059 0.00080 0.00000 0.00080 2.02816 R20 1.95473 0.01634 0.00432 0.00000 0.00438 1.95912 R21 2.22887 -0.04435 -0.11550 0.00000 -0.11623 2.11264 A1 2.17438 -0.00877 -0.04903 0.00000 -0.04898 2.12540 A2 2.11556 -0.00355 -0.01679 0.00000 -0.01589 2.09967 A3 1.84190 0.00011 0.00039 0.00000 0.00245 1.84435 A4 1.97547 0.01392 0.06987 0.00000 0.06895 2.04443 A5 1.69703 0.00423 0.02765 0.00000 0.02645 1.72349 A6 2.05364 -0.00189 -0.00003 0.00000 -0.00108 2.05255 A7 2.08625 0.00731 0.01620 0.00000 0.01599 2.10224 A8 1.69527 0.00500 -0.00031 0.00000 -0.00140 1.69388 A9 2.10720 -0.00732 -0.02173 0.00000 -0.02089 2.08632 A10 1.59448 -0.02322 -0.06699 0.00000 -0.06597 1.52851 A11 1.18308 0.01171 0.04631 0.00000 0.04523 1.22831 A12 2.18060 -0.00845 -0.02836 0.00000 -0.03054 2.15006 A13 2.03110 0.00989 0.02664 0.00000 0.02692 2.05802 A14 1.61863 0.02612 0.04632 0.00000 0.04833 1.66696 A15 2.05858 0.00258 0.01218 0.00000 0.01150 2.07009 A16 1.76057 -0.01015 -0.01467 0.00000 -0.01403 1.74655 A17 1.44574 -0.00014 0.01019 0.00000 0.01079 1.45654 A18 1.75061 -0.00238 -0.01367 0.00000 -0.01404 1.73657 A19 1.49862 -0.00344 -0.00273 0.00000 -0.00385 1.49477 A20 2.11412 -0.00306 0.01835 0.00000 0.01814 2.13226 A21 2.10265 0.01240 0.03414 0.00000 0.03452 2.13717 A22 2.06558 -0.00983 -0.05358 0.00000 -0.05464 2.01094 A23 1.24806 0.02801 0.09620 0.00000 0.09919 1.34725 A24 1.60435 -0.00795 -0.03986 0.00000 -0.03951 1.56484 A25 1.88027 -0.00334 -0.01410 0.00000 -0.01710 1.86317 A26 2.14701 0.00066 0.01173 0.00000 0.01174 2.15875 A27 2.05627 -0.00023 -0.01250 0.00000 -0.01278 2.04348 A28 2.07985 -0.00062 0.00075 0.00000 -0.00032 2.07953 A29 1.60501 -0.00536 -0.01255 0.00000 -0.01298 1.59202 A30 1.05575 -0.00007 0.01773 0.00000 0.01715 1.07290 A31 1.62257 -0.00029 0.00373 0.00000 0.00587 1.62844 A32 1.95971 -0.01476 -0.01416 0.00000 -0.01688 1.94283 A33 1.46249 -0.01793 -0.02687 0.00000 -0.02568 1.43681 A34 2.11725 0.00333 0.00499 0.00000 0.00497 2.12222 A35 2.11496 -0.00133 0.00032 0.00000 0.00057 2.11553 A36 1.94928 -0.00517 -0.00175 0.00000 -0.00156 1.94772 D1 -2.97662 0.00504 0.00631 0.00000 0.00566 -2.97096 D2 -0.11818 -0.00347 -0.01893 0.00000 -0.02010 -0.13829 D3 -1.31316 -0.01912 -0.07051 0.00000 -0.07040 -1.38356 D4 0.36518 -0.00377 -0.01542 0.00000 -0.01794 0.34724 D5 -3.05957 -0.01229 -0.04066 0.00000 -0.04370 -3.10327 D6 2.02864 -0.02794 -0.09224 0.00000 -0.09399 1.93465 D7 -0.97748 0.00465 0.00755 0.00000 0.00730 -0.97018 D8 1.88096 -0.00386 -0.01769 0.00000 -0.01846 1.86249 D9 0.68598 -0.01951 -0.06927 0.00000 -0.06876 0.61722 D10 -3.10473 0.01347 0.04439 0.00000 0.04270 -3.06202 D11 0.21291 -0.01415 -0.02230 0.00000 -0.02424 0.18866 D12 1.72682 -0.00489 -0.00265 0.00000 -0.00262 1.72420 D13 -0.15577 0.02118 0.06027 0.00000 0.06147 -0.09430 D14 -3.12132 -0.00643 -0.00641 0.00000 -0.00548 -3.12680 D15 -1.60740 0.00282 0.01324 0.00000 0.01615 -1.59126 D16 2.10208 0.00769 0.00656 0.00000 0.00680 2.10888 D17 -0.08512 0.00006 -0.00156 0.00000 -0.00153 -0.08666 D18 -2.06290 0.00590 0.00613 0.00000 0.00671 -2.05619 D19 -0.14913 0.01541 0.04798 0.00000 0.04800 -0.10112 D20 -2.33633 0.00779 0.03986 0.00000 0.03967 -2.29667 D21 1.96908 0.01362 0.04755 0.00000 0.04791 2.01698 D22 -1.16134 0.00475 0.00175 0.00000 0.00371 -1.15763 D23 1.00821 0.00325 0.01214 0.00000 0.01168 1.01989 D24 3.12900 -0.00135 -0.00685 0.00000 -0.00676 3.12224 D25 0.89990 -0.00028 -0.00929 0.00000 -0.00642 0.89347 D26 3.06945 -0.00179 0.00109 0.00000 0.00155 3.07099 D27 -1.09295 -0.00639 -0.01789 0.00000 -0.01689 -1.10984 D28 3.04411 -0.00020 -0.01187 0.00000 -0.01066 3.03345 D29 -1.06952 -0.00170 -0.00149 0.00000 -0.00270 -1.07222 D30 1.05126 -0.00631 -0.02048 0.00000 -0.02113 1.03013 D31 -0.97494 -0.00201 -0.00201 0.00000 -0.00200 -0.97693 D32 -3.09300 0.00359 0.00581 0.00000 0.00443 -3.08857 D33 -3.09256 -0.00062 -0.00548 0.00000 -0.00526 -3.09782 D34 1.07256 0.00497 0.00233 0.00000 0.00116 1.07372 D35 -1.75141 0.00379 -0.00078 0.00000 0.00348 -1.74793 D36 3.13700 -0.00591 -0.01329 0.00000 -0.01297 3.12403 D37 0.00714 0.01325 0.03186 0.00000 0.03317 0.04030 D38 1.34666 -0.00877 -0.03591 0.00000 -0.03169 1.31497 D39 -0.04811 -0.01847 -0.04842 0.00000 -0.04814 -0.09625 D40 3.10521 0.00068 -0.00327 0.00000 -0.00201 3.10320 D41 2.01180 -0.00335 -0.00869 0.00000 -0.00612 2.00567 D42 1.30941 0.02235 0.04336 0.00000 0.04487 1.35428 D43 2.99296 -0.00846 0.00235 0.00000 0.00383 2.99679 D44 0.35968 0.00037 -0.00543 0.00000 -0.00513 0.35455 D45 -1.08657 0.00952 0.02643 0.00000 0.02959 -1.05698 D46 -1.78896 0.03522 0.07848 0.00000 0.08059 -1.70837 D47 -0.10541 0.00442 0.03747 0.00000 0.03955 -0.06586 D48 -2.73869 0.01324 0.02968 0.00000 0.03059 -2.70810 Item Value Threshold Converged? Maximum Force 0.089001 0.000450 NO RMS Force 0.021490 0.000300 NO Maximum Displacement 0.183172 0.001800 NO RMS Displacement 0.051793 0.001200 NO Predicted change in Energy=-7.203670D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306854 0.200406 0.321398 2 1 0 -2.375337 0.181011 0.339547 3 6 0 -0.648694 1.307446 0.309026 4 6 0 -0.510270 -1.079720 0.547698 5 1 0 0.376061 1.257224 0.135084 6 1 0 -1.147135 2.218770 0.192257 7 1 0 0.557727 -1.101801 0.609636 8 1 0 -1.045186 -2.012223 0.546531 9 6 0 -0.120160 0.623767 -1.841016 10 1 0 0.936495 0.665235 -1.984771 11 6 0 -0.896350 1.744980 -1.832758 12 6 0 -0.761538 -0.514412 -1.563530 13 1 0 -1.958958 1.730403 -1.706313 14 1 0 -0.404523 2.681118 -2.016136 15 1 0 -1.764706 -0.522710 -1.302049 16 1 0 -0.219450 -1.397223 -1.143271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068812 0.000000 3 C 1.287970 2.061816 0.000000 4 C 1.524625 2.260806 2.403059 0.000000 5 H 1.995941 2.961458 1.040625 2.533208 0.000000 6 H 2.028788 2.383828 1.045270 3.378162 1.802212 7 H 2.292485 3.212696 2.711142 1.070020 2.413131 8 H 2.239393 2.573406 3.351689 1.075033 3.588665 9 C 2.502701 3.168076 2.317206 2.959732 2.133653 10 H 3.250708 4.074943 2.861252 3.398735 2.271195 11 C 2.682277 3.058154 2.200001 3.714103 2.393604 12 C 2.088370 2.590301 2.615027 2.199999 2.705202 13 H 2.622545 2.599909 2.440753 3.882790 3.011139 14 H 3.525933 3.960288 2.711636 4.552838 2.695280 15 H 1.835241 1.887572 2.681514 2.303353 3.133114 16 H 2.424897 3.055719 3.099783 1.744925 3.005814 6 7 8 9 10 6 H 0.000000 7 H 3.755923 0.000000 8 H 4.247023 1.844499 0.000000 9 C 2.780811 3.072916 3.674847 0.000000 10 H 3.390345 3.161777 4.183698 1.067195 0.000000 11 C 2.094768 4.022909 4.449690 1.363692 2.132670 12 C 3.271354 2.609241 2.603124 1.335596 2.110054 13 H 2.121822 4.440575 4.462906 2.150340 3.097704 14 H 2.375340 4.704369 5.385644 2.084280 2.421384 15 H 3.182775 3.063264 2.480647 2.075916 3.028830 16 H 3.964800 1.940094 1.978761 2.140352 2.509594 11 12 13 14 15 11 C 0.000000 12 C 2.279366 0.000000 13 H 1.070203 2.548214 0.000000 14 H 1.073255 3.247110 1.848274 0.000000 15 H 2.485581 1.036719 2.297320 3.553102 0.000000 16 H 3.287404 1.117959 3.622837 4.174807 1.782638 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802773 0.747524 0.406916 2 1 0 0.861220 1.007806 1.441903 3 6 0 -0.057172 1.292484 -0.381994 4 6 0 1.890323 -0.107521 -0.233876 5 1 0 -0.164628 0.885037 -1.333488 6 1 0 -0.804240 1.916639 -0.001324 7 1 0 1.915833 -0.336395 -1.278820 8 1 0 2.606470 -0.579694 0.414107 9 6 0 -0.975616 -0.834870 -0.365660 10 1 0 -1.133058 -1.169069 -1.366873 11 6 0 -1.789784 0.082723 0.230002 12 6 0 0.081905 -1.211870 0.357760 13 1 0 -1.663782 0.423163 1.236758 14 1 0 -2.628966 0.433976 -0.339446 15 1 0 0.290381 -0.783967 1.278751 16 1 0 1.006194 -1.608315 -0.130455 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1242749 3.5045144 2.6784347 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 239.2471498945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.407866576 A.U. after 15 cycles Convg = 0.9951D-08 -V/T = 1.9976 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 0.006778254 -0.101950304 0.143137190 2 1 -0.001631604 -0.007552308 0.003921070 3 6 0.001383315 0.079265163 0.013253611 4 6 -0.063263961 0.070606842 -0.040141537 5 1 0.025856070 0.013138588 0.019845632 6 1 -0.001877392 0.027565543 0.022296459 7 1 -0.000631516 0.007486221 0.013460790 8 1 0.003022379 -0.000635738 0.007035320 9 6 -0.003464354 0.005465153 -0.071238955 10 1 0.002354465 0.002655615 0.000314898 11 6 0.031609108 0.009334281 0.002100761 12 6 0.045001176 -0.094328749 -0.017138806 13 1 0.000295863 -0.001173519 -0.011154228 14 1 -0.009007318 0.006098624 -0.002895323 15 1 -0.028319137 -0.011335701 -0.032512432 16 1 -0.008105351 -0.004639712 -0.050284449 ------------------------------------------------------------------- Cartesian Forces: Max 0.143137190 RMS 0.039037302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.094226599 RMS 0.017459830 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 Use linear search instead of GDIIS. Linear search step of 0.728 exceeds DXMaxT= 0.424 but not scaled. Quartic linear search produced a step of 1.45288. Iteration 1 RMS(Cart)= 0.07052541 RMS(Int)= 0.01069397 Iteration 2 RMS(Cart)= 0.00918955 RMS(Int)= 0.00374997 Iteration 3 RMS(Cart)= 0.00006129 RMS(Int)= 0.00374959 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00374959 Iteration 1 RMS(Cart)= 0.00093340 RMS(Int)= 0.00067534 Iteration 2 RMS(Cart)= 0.00038899 RMS(Int)= 0.00075295 Iteration 3 RMS(Cart)= 0.00016508 RMS(Int)= 0.00082761 Iteration 4 RMS(Cart)= 0.00007174 RMS(Int)= 0.00086672 Iteration 5 RMS(Cart)= 0.00003207 RMS(Int)= 0.00088549 Iteration 6 RMS(Cart)= 0.00001478 RMS(Int)= 0.00089436 Iteration 7 RMS(Cart)= 0.00000700 RMS(Int)= 0.00089856 Iteration 8 RMS(Cart)= 0.00000340 RMS(Int)= 0.00090057 Iteration 9 RMS(Cart)= 0.00000168 RMS(Int)= 0.00090154 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00090201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01976 0.00183 -0.00617 0.00000 -0.00617 2.01359 R2 2.43391 0.09423 -0.09647 0.00000 -0.10269 2.33122 R3 2.88112 -0.06782 -0.15750 0.00000 -0.15926 2.72187 R4 3.94645 0.04782 0.28059 0.00000 0.26675 4.21320 R5 3.46810 0.04328 0.29054 0.00000 0.28199 3.75009 R6 1.96650 0.01952 0.03697 0.00000 0.03685 2.00335 R7 1.97527 0.01835 0.10583 0.00000 0.10407 2.07935 R8 4.15740 0.01255 0.00000 0.00000 0.00000 4.15740 R9 2.02204 -0.00001 0.00117 0.00000 0.00117 2.02321 R10 2.03152 -0.00096 0.00898 0.00000 0.00898 2.04050 R11 4.15740 -0.01461 0.00000 0.00000 0.00000 4.15740 R12 3.29743 0.04216 0.17888 0.00000 0.17711 3.47455 R13 4.03202 0.03323 0.16873 0.00000 0.16005 4.19207 R14 3.95854 0.02792 0.13882 0.00000 0.14661 4.10515 R15 2.01671 0.00239 0.00484 0.00000 0.00484 2.02155 R16 2.57701 0.01822 -0.13530 0.00000 -0.12996 2.44705 R17 2.52391 0.05336 0.11933 0.00000 0.12411 2.64802 R18 2.02239 -0.00160 0.00127 0.00000 0.00127 2.02366 R19 2.02816 0.00169 0.00116 0.00000 0.00116 2.02932 R20 1.95912 0.01837 0.00637 0.00000 0.00646 1.96558 R21 2.11264 -0.02205 -0.16887 0.00000 -0.17060 1.94203 A1 2.12540 -0.00201 -0.07116 0.00000 -0.07081 2.05460 A2 2.09967 -0.00021 -0.02309 0.00000 -0.02097 2.07870 A3 1.84435 0.00340 0.00356 0.00000 0.00782 1.85217 A4 2.04443 0.00378 0.10018 0.00000 0.09738 2.14181 A5 1.72349 -0.00321 0.03843 0.00000 0.03737 1.76085 A6 2.05255 -0.00416 -0.00157 0.00000 -0.00403 2.04852 A7 2.10224 0.00930 0.02323 0.00000 0.02286 2.12509 A8 1.69388 0.00122 -0.00203 0.00000 -0.00581 1.68807 A9 2.08632 -0.00602 -0.03035 0.00000 -0.02843 2.05788 A10 1.52851 -0.01131 -0.09585 0.00000 -0.09253 1.43597 A11 1.22831 0.00724 0.06572 0.00000 0.06385 1.29216 A12 2.15006 -0.00527 -0.04437 0.00000 -0.04947 2.10059 A13 2.05802 0.00608 0.03911 0.00000 0.03938 2.09740 A14 1.66696 0.02628 0.07021 0.00000 0.07490 1.74186 A15 2.07009 0.00140 0.01671 0.00000 0.01506 2.08514 A16 1.74655 -0.00837 -0.02038 0.00000 -0.01862 1.72793 A17 1.45654 -0.00129 0.01568 0.00000 0.01716 1.47370 A18 1.73657 0.00004 -0.02039 0.00000 -0.02188 1.71470 A19 1.49477 -0.00483 -0.00559 0.00000 -0.00828 1.48648 A20 2.13226 -0.00712 0.02636 0.00000 0.02461 2.15688 A21 2.13717 -0.00075 0.05015 0.00000 0.05100 2.18817 A22 2.01094 0.00742 -0.07939 0.00000 -0.08086 1.93008 A23 1.34725 0.01284 0.14411 0.00000 0.15103 1.49827 A24 1.56484 0.00324 -0.05741 0.00000 -0.05617 1.50867 A25 1.86317 -0.00537 -0.02485 0.00000 -0.03272 1.83045 A26 2.15875 -0.00564 0.01706 0.00000 0.01655 2.17530 A27 2.04348 0.00838 -0.01857 0.00000 -0.01857 2.02491 A28 2.07953 -0.00344 -0.00046 0.00000 -0.00343 2.07610 A29 1.59202 -0.00233 -0.01886 0.00000 -0.02096 1.57106 A30 1.07290 0.00070 0.02491 0.00000 0.02449 1.09739 A31 1.62844 0.00473 0.00853 0.00000 0.01443 1.64287 A32 1.94283 -0.01197 -0.02452 0.00000 -0.03127 1.91156 A33 1.43681 -0.01016 -0.03731 0.00000 -0.03389 1.40293 A34 2.12222 0.00048 0.00721 0.00000 0.00677 2.12899 A35 2.11553 0.00254 0.00082 0.00000 0.00197 2.11750 A36 1.94772 -0.00148 -0.00227 0.00000 -0.00175 1.94597 D1 -2.97096 0.00399 0.00822 0.00000 0.00588 -2.96508 D2 -0.13829 -0.00028 -0.02921 0.00000 -0.03230 -0.17059 D3 -1.38356 -0.00877 -0.10228 0.00000 -0.10227 -1.48583 D4 0.34724 -0.00600 -0.02606 0.00000 -0.03307 0.31417 D5 -3.10327 -0.01027 -0.06349 0.00000 -0.07126 3.10866 D6 1.93465 -0.01876 -0.13656 0.00000 -0.14122 1.79343 D7 -0.97018 0.00495 0.01060 0.00000 0.00991 -0.96028 D8 1.86249 0.00068 -0.02682 0.00000 -0.02828 1.83421 D9 0.61722 -0.00781 -0.09990 0.00000 -0.09824 0.51898 D10 -3.06202 0.01084 0.06204 0.00000 0.05751 -3.00451 D11 0.18866 -0.01325 -0.03522 0.00000 -0.04032 0.14834 D12 1.72420 -0.00442 -0.00380 0.00000 -0.00348 1.72072 D13 -0.09430 0.02047 0.08930 0.00000 0.09190 -0.00240 D14 -3.12680 -0.00362 -0.00796 0.00000 -0.00593 -3.13273 D15 -1.59126 0.00521 0.02346 0.00000 0.03091 -1.56035 D16 2.10888 0.00550 0.00989 0.00000 0.01029 2.11917 D17 -0.08666 0.00366 -0.00223 0.00000 -0.00219 -0.08885 D18 -2.05619 0.00815 0.00974 0.00000 0.01129 -2.04490 D19 -0.10112 0.00787 0.06974 0.00000 0.06873 -0.03240 D20 -2.29667 0.00602 0.05763 0.00000 0.05625 -2.24042 D21 2.01698 0.01052 0.06960 0.00000 0.06973 2.08671 D22 -1.15763 0.01392 0.00539 0.00000 0.00939 -1.14824 D23 1.01989 0.00504 0.01697 0.00000 0.01585 1.03574 D24 3.12224 0.00161 -0.00982 0.00000 -0.00899 3.11325 D25 0.89347 0.00843 -0.00933 0.00000 -0.00281 0.89066 D26 3.07099 -0.00046 0.00225 0.00000 0.00365 3.07464 D27 -1.10984 -0.00389 -0.02453 0.00000 -0.02120 -1.13104 D28 3.03345 0.00489 -0.01549 0.00000 -0.01328 3.02017 D29 -1.07222 -0.00399 -0.00392 0.00000 -0.00682 -1.07904 D30 1.03013 -0.00742 -0.03070 0.00000 -0.03166 0.99847 D31 -0.97693 -0.00143 -0.00290 0.00000 -0.00275 -0.97969 D32 -3.08857 0.00279 0.00643 0.00000 0.00304 -3.08554 D33 -3.09782 -0.00037 -0.00765 0.00000 -0.00686 -3.10468 D34 1.07372 0.00385 0.00169 0.00000 -0.00107 1.07265 D35 -1.74793 0.01024 0.00506 0.00000 0.01532 -1.73261 D36 3.12403 -0.00484 -0.01884 0.00000 -0.01807 3.10596 D37 0.04030 0.00926 0.04819 0.00000 0.05159 0.09189 D38 1.31497 0.00389 -0.04604 0.00000 -0.03571 1.27926 D39 -0.09625 -0.01120 -0.06995 0.00000 -0.06910 -0.16535 D40 3.10320 0.00290 -0.00292 0.00000 0.00056 3.10376 D41 2.00567 -0.00016 -0.00890 0.00000 -0.00281 2.00286 D42 1.35428 0.01907 0.06520 0.00000 0.06888 1.42316 D43 2.99679 -0.00116 0.00557 0.00000 0.00958 3.00637 D44 0.35455 -0.00446 -0.00745 0.00000 -0.00705 0.34751 D45 -1.05698 0.00653 0.04299 0.00000 0.05081 -1.00617 D46 -1.70837 0.02576 0.11709 0.00000 0.12250 -1.58588 D47 -0.06586 0.00553 0.05746 0.00000 0.06320 -0.00266 D48 -2.70810 0.00223 0.04444 0.00000 0.04657 -2.66153 Item Value Threshold Converged? Maximum Force 0.095984 0.000450 NO RMS Force 0.017421 0.000300 NO Maximum Displacement 0.267936 0.001800 NO RMS Displacement 0.075057 0.001200 NO Predicted change in Energy=-3.925778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262197 0.226759 0.396888 2 1 0 -2.326260 0.229519 0.453013 3 6 0 -0.685958 1.317295 0.373955 4 6 0 -0.557581 -1.023649 0.517728 5 1 0 0.351041 1.316072 0.153722 6 1 0 -1.237583 2.261332 0.250436 7 1 0 0.510498 -1.038003 0.590289 8 1 0 -1.103110 -1.955463 0.525338 9 6 0 -0.060210 0.622298 -1.912828 10 1 0 0.993625 0.699805 -2.079586 11 6 0 -0.844012 1.646368 -1.795546 12 6 0 -0.750926 -0.562368 -1.624663 13 1 0 -1.904655 1.588617 -1.659613 14 1 0 -0.392823 2.606466 -1.962374 15 1 0 -1.755664 -0.562757 -1.355609 16 1 0 -0.263063 -1.390016 -1.259818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065546 0.000000 3 C 1.233631 1.969796 0.000000 4 C 1.440349 2.168604 2.348866 0.000000 5 H 1.961700 2.904843 1.060128 2.536216 0.000000 6 H 2.039985 2.313983 1.100342 3.365256 1.851107 7 H 2.186201 3.110089 2.650611 1.070638 2.399518 8 H 2.191780 2.505089 3.302707 1.079785 3.599388 9 C 2.633631 3.299464 2.470619 2.977267 2.218350 10 H 3.383110 4.202007 3.036801 3.481749 2.404239 11 C 2.645172 3.043113 2.200001 3.544329 2.310171 12 C 2.229527 2.724977 2.744418 2.200000 2.811676 13 H 2.548845 2.547172 2.386260 3.657780 2.906997 14 H 3.461926 3.901557 2.684460 4.399521 2.587724 15 H 1.984463 2.055333 2.769523 2.270950 3.200982 16 H 2.521291 3.132645 3.190233 1.838650 3.114183 6 7 8 9 10 6 H 0.000000 7 H 3.749254 0.000000 8 H 4.227885 1.857332 0.000000 9 C 2.958437 3.057434 3.698263 0.000000 10 H 3.584084 3.222053 4.269939 1.069759 0.000000 11 C 2.172353 3.838327 4.292647 1.294921 2.086521 12 C 3.424341 2.592959 2.585972 1.401271 2.200794 13 H 2.132092 4.218313 4.239928 2.097587 3.060457 14 H 2.393588 4.540290 5.244465 2.012463 2.360367 15 H 3.289873 3.024545 2.429695 2.142291 3.110755 16 H 4.069754 2.035978 2.052362 2.125319 2.572672 11 12 13 14 15 11 C 0.000000 12 C 2.217291 0.000000 13 H 1.070877 2.441117 0.000000 14 H 1.073867 3.206836 1.847516 0.000000 15 H 2.429997 1.040139 2.177849 3.502780 0.000000 16 H 3.137536 1.027679 3.424459 4.059839 1.709208 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914976 0.721088 -0.333504 2 1 0 -1.045336 0.998888 -1.353907 3 6 0 -0.099474 1.360659 0.335638 4 6 0 -1.800494 -0.256585 0.244957 5 1 0 0.148007 0.982087 1.294444 6 1 0 0.590677 2.081959 -0.127148 7 1 0 -1.770596 -0.458971 1.295867 8 1 0 -2.493241 -0.799018 -0.380986 9 6 0 1.126825 -0.783769 0.375344 10 1 0 1.391270 -1.074342 1.370342 11 6 0 1.678210 0.205599 -0.252307 12 6 0 0.045422 -1.290839 -0.357466 13 1 0 1.448991 0.491627 -1.258499 14 1 0 2.497125 0.684811 0.250611 15 1 0 -0.235607 -0.888554 -1.274569 16 1 0 -0.744370 -1.755399 0.107868 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7780109 3.6478836 2.6578092 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 239.5755987792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.445936343 A.U. after 16 cycles Convg = 0.6073D-08 -V/T = 1.9965 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 -0.067991664 -0.158570201 0.113612171 2 1 -0.009474994 -0.011366476 -0.001450433 3 6 0.059586763 0.184521190 -0.014711330 4 6 -0.029476323 0.041589983 -0.038762615 5 1 0.013195717 0.016002273 0.025013909 6 1 0.016625331 -0.010102534 0.023274152 7 1 -0.000381869 0.000385022 0.011374594 8 1 0.005038055 0.003913358 0.006143921 9 6 -0.005111328 -0.089087486 -0.033264690 10 1 -0.000561594 -0.004100715 0.001313642 11 6 -0.013495740 0.087957952 -0.010827849 12 6 0.047661902 -0.013418257 -0.006090583 13 1 0.002529935 0.001192311 -0.011990302 14 1 -0.012584517 0.010075949 0.000626434 15 1 -0.028357104 -0.001494032 -0.030227164 16 1 0.022797430 -0.057498335 -0.034033856 ------------------------------------------------------------------- Cartesian Forces: Max 0.184521190 RMS 0.048675246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.183531238 RMS 0.023832410 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 Use linear search instead of GDIIS. Eigenvalues --- 0.01054 0.01357 0.02191 0.02394 0.02645 Eigenvalues --- 0.03697 0.04127 0.04422 0.04846 0.05080 Eigenvalues --- 0.05473 0.06100 0.06447 0.06704 0.07562 Eigenvalues --- 0.07819 0.08200 0.08405 0.08500 0.09255 Eigenvalues --- 0.10299 0.10579 0.12143 0.12691 0.15649 Eigenvalues --- 0.16200 0.17270 0.20040 0.25707 0.37181 Eigenvalues --- 0.37199 0.37212 0.37218 0.37224 0.37279 Eigenvalues --- 0.37583 0.40439 0.41978 0.43747 0.63627 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10674779D-01 EMin= 1.05414976D-02 Quartic linear search produced a step of -0.03624. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.04234247 RMS(Int)= 0.00108182 Iteration 2 RMS(Cart)= 0.00076728 RMS(Int)= 0.00064082 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00064081 Iteration 1 RMS(Cart)= 0.00012526 RMS(Int)= 0.00008074 Iteration 2 RMS(Cart)= 0.00004975 RMS(Int)= 0.00008989 Iteration 3 RMS(Cart)= 0.00001979 RMS(Int)= 0.00009787 Iteration 4 RMS(Cart)= 0.00000790 RMS(Int)= 0.00010158 Iteration 5 RMS(Cart)= 0.00000317 RMS(Int)= 0.00010315 Iteration 6 RMS(Cart)= 0.00000128 RMS(Int)= 0.00010380 Iteration 7 RMS(Cart)= 0.00000052 RMS(Int)= 0.00010406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01359 0.00936 0.00022 0.01085 0.01108 2.02467 R2 2.33122 0.18353 0.00372 0.16597 0.16988 2.50111 R3 2.72187 -0.02873 0.00577 -0.09225 -0.08652 2.63534 R4 4.21320 0.03117 -0.00967 0.14952 0.13872 4.35192 R5 3.75009 0.02752 -0.01022 0.11595 0.10610 3.85619 R6 2.00335 0.00810 -0.00134 0.00960 0.00830 2.01165 R7 2.07935 -0.02298 -0.00377 -0.01086 -0.01464 2.06471 R8 4.15740 0.01466 0.00000 0.00000 0.00000 4.15740 R9 2.02321 0.00038 -0.00004 0.00013 0.00009 2.02330 R10 2.04050 -0.00588 -0.00033 -0.00572 -0.00604 2.03446 R11 4.15740 -0.00964 0.00000 0.00000 -0.00001 4.15739 R12 3.47455 0.03072 -0.00642 0.14416 0.13931 3.61386 R13 4.19207 0.03259 -0.00580 0.10830 0.10426 4.29634 R14 4.10515 0.01477 -0.00531 0.06081 0.05551 4.16066 R15 2.02155 -0.00106 -0.00018 -0.00244 -0.00261 2.01894 R16 2.44705 0.09211 0.00471 0.09371 0.09896 2.54600 R17 2.64802 0.01656 -0.00450 -0.02009 -0.02477 2.62325 R18 2.02366 -0.00409 -0.00005 -0.00510 -0.00514 2.01852 R19 2.02932 0.00362 -0.00004 0.00560 0.00555 2.03487 R20 1.96558 0.01925 -0.00023 0.01941 0.01917 1.98475 R21 1.94203 0.03699 0.00618 0.03450 0.04102 1.98305 A1 2.05460 0.00611 0.00257 0.01126 0.01388 2.06848 A2 2.07870 0.00493 0.00076 -0.00483 -0.00437 2.07433 A3 1.85217 0.00966 -0.00028 0.00516 0.00485 1.85701 A4 2.14181 -0.00980 -0.00353 -0.00174 -0.00559 2.13621 A5 1.76085 -0.01085 -0.00135 -0.00757 -0.00832 1.75254 A6 2.04852 -0.01017 0.00015 -0.00180 -0.00170 2.04682 A7 2.12509 0.01415 -0.00083 0.02456 0.02346 2.14855 A8 1.68807 -0.00604 0.00021 -0.00558 -0.00547 1.68259 A9 2.05788 -0.00378 0.00103 -0.01842 -0.01741 2.04047 A10 1.43597 0.00316 0.00335 -0.01707 -0.01482 1.42115 A11 1.29216 0.00356 -0.00231 0.03126 0.02933 1.32149 A12 2.10059 0.00211 0.00179 0.00003 0.00062 2.10121 A13 2.09740 -0.00105 -0.00143 0.00626 0.00396 2.10136 A14 1.74186 0.03246 -0.00271 0.08576 0.08224 1.82410 A15 2.08514 -0.00085 -0.00055 -0.00551 -0.00647 2.07867 A16 1.72793 -0.00525 0.00067 -0.00303 -0.00292 1.72501 A17 1.47370 -0.00660 -0.00062 0.00220 0.00168 1.47537 A18 1.71470 0.00493 0.00079 0.00385 0.00384 1.71853 A19 1.48648 -0.00745 0.00030 -0.01856 -0.01779 1.46869 A20 2.15688 -0.01367 -0.00089 -0.01416 -0.01512 2.14175 A21 2.18817 -0.01891 -0.00185 -0.03111 -0.03345 2.15472 A22 1.93008 0.03291 0.00293 0.04353 0.04707 1.97715 A23 1.49827 -0.01007 -0.00547 0.03300 0.02701 1.52528 A24 1.50867 0.01905 0.00204 0.01626 0.01849 1.52716 A25 1.83045 -0.00770 0.00119 -0.01887 -0.01719 1.81326 A26 2.17530 -0.01512 -0.00060 -0.02712 -0.02793 2.14737 A27 2.02491 0.02181 0.00067 0.04020 0.04052 2.06543 A28 2.07610 -0.00734 0.00012 -0.01781 -0.01770 2.05840 A29 1.57106 0.00186 0.00076 -0.01268 -0.01243 1.55863 A30 1.09739 -0.00014 -0.00089 -0.00841 -0.00862 1.08877 A31 1.64287 0.01342 -0.00052 0.04080 0.03862 1.68149 A32 1.91156 -0.00603 0.00113 -0.03362 -0.03236 1.87920 A33 1.40293 -0.00010 0.00123 -0.01739 -0.01636 1.38657 A34 2.12899 -0.00184 -0.00025 -0.01381 -0.01492 2.11407 A35 2.11750 0.00654 -0.00007 0.01318 0.01370 2.13120 A36 1.94597 0.00266 0.00006 0.01009 0.00987 1.95583 D1 -2.96508 0.00467 -0.00021 0.00627 0.00668 -2.95840 D2 -0.17059 0.00439 0.00117 0.01646 0.01755 -0.15304 D3 -1.48583 0.00444 0.00371 -0.01595 -0.01292 -1.49874 D4 0.31417 -0.00639 0.00120 -0.03313 -0.03182 0.28235 D5 3.10866 -0.00667 0.00258 -0.02294 -0.02095 3.08771 D6 1.79343 -0.00661 0.00512 -0.05535 -0.05142 1.74201 D7 -0.96028 0.01197 -0.00036 0.01263 0.01331 -0.94696 D8 1.83421 0.01168 0.00102 0.02282 0.02419 1.85840 D9 0.51898 0.01174 0.00356 -0.00959 -0.00628 0.51270 D10 -3.00451 0.00907 -0.00208 0.02762 0.02575 -2.97876 D11 0.14834 -0.01247 0.00146 -0.05426 -0.05305 0.09529 D12 1.72072 -0.00249 0.00013 -0.02500 -0.02483 1.69589 D13 -0.00240 0.02034 -0.00333 0.06876 0.06575 0.06335 D14 -3.13273 -0.00121 0.00022 -0.01313 -0.01305 3.13740 D15 -1.56035 0.00878 -0.00112 0.01613 0.01517 -1.54518 D16 2.11917 0.00490 -0.00037 0.02350 0.02256 2.14174 D17 -0.08885 0.00821 0.00008 0.02860 0.02895 -0.05990 D18 -2.04490 0.01222 -0.00041 0.03746 0.03697 -2.00793 D19 -0.03240 -0.00089 -0.00249 0.01226 0.00889 -0.02351 D20 -2.24042 0.00242 -0.00204 0.01737 0.01527 -2.22515 D21 2.08671 0.00642 -0.00253 0.02622 0.02330 2.11001 D22 -1.14824 0.02744 -0.00034 0.05290 0.05144 -1.09680 D23 1.03574 0.01090 -0.00057 0.01914 0.01851 1.05425 D24 3.11325 0.00783 0.00033 0.00359 0.00368 3.11693 D25 0.89066 0.01792 0.00010 0.05051 0.04945 0.94011 D26 3.07464 0.00138 -0.00013 0.01675 0.01651 3.09115 D27 -1.13104 -0.00169 0.00077 0.00120 0.00168 -1.12935 D28 3.02017 0.01124 0.00048 0.02698 0.02673 3.04690 D29 -1.07904 -0.00529 0.00025 -0.00679 -0.00620 -1.08524 D30 0.99847 -0.00836 0.00115 -0.02233 -0.02103 0.97744 D31 -0.97969 -0.00004 0.00010 -0.00928 -0.00953 -0.98921 D32 -3.08554 0.00202 -0.00011 0.01124 0.01055 -3.07499 D33 -3.10468 0.00089 0.00025 -0.00375 -0.00302 -3.10770 D34 1.07265 0.00295 0.00004 0.01676 0.01706 1.08971 D35 -1.73261 0.01604 -0.00056 0.03259 0.03006 -1.70254 D36 3.10596 -0.00265 0.00065 -0.01499 -0.01431 3.09165 D37 0.09189 0.00370 -0.00187 0.02966 0.02750 0.11939 D38 1.27926 0.01761 0.00129 0.01671 0.01615 1.29542 D39 -0.16535 -0.00107 0.00250 -0.03086 -0.02823 -0.19358 D40 3.10376 0.00527 -0.00002 0.01378 0.01359 3.11735 D41 2.00286 0.00651 0.00010 0.01518 0.01392 2.01679 D42 1.42316 0.01302 -0.00250 0.04841 0.04476 1.46792 D43 3.00637 0.00844 -0.00035 0.00083 0.00012 3.00650 D44 0.34751 -0.01070 0.00026 -0.02556 -0.02462 0.32289 D45 -1.00617 0.00432 -0.00184 0.02972 0.02623 -0.97994 D46 -1.58588 0.01083 -0.00444 0.06295 0.05707 -1.52881 D47 -0.00266 0.00625 -0.00229 0.01536 0.01243 0.00977 D48 -2.66153 -0.01289 -0.00169 -0.01103 -0.01231 -2.67385 Item Value Threshold Converged? Maximum Force 0.185193 0.000450 NO RMS Force 0.023938 0.000300 NO Maximum Displacement 0.147525 0.001800 NO RMS Displacement 0.042364 0.001200 NO Predicted change in Energy=-6.073286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282996 0.198765 0.427298 2 1 0 -2.352195 0.172791 0.490955 3 6 0 -0.680440 1.376710 0.394146 4 6 0 -0.575285 -1.000733 0.499097 5 1 0 0.357872 1.387084 0.159627 6 1 0 -1.220654 2.320548 0.288776 7 1 0 0.491679 -0.995624 0.588140 8 1 0 -1.098610 -1.941118 0.528241 9 6 0 -0.064291 0.578468 -1.922879 10 1 0 0.990288 0.634563 -2.084562 11 6 0 -0.838238 1.672014 -1.780227 12 6 0 -0.736132 -0.607381 -1.659465 13 1 0 -1.898799 1.623508 -1.662703 14 1 0 -0.392362 2.638577 -1.942900 15 1 0 -1.750689 -0.607817 -1.387850 16 1 0 -0.238026 -1.468083 -1.324362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071407 0.000000 3 C 1.323528 2.062416 0.000000 4 C 1.394563 2.129469 2.382080 0.000000 5 H 2.043575 2.988102 1.064518 2.586058 0.000000 6 H 2.127213 2.436005 1.092595 3.389933 1.838417 7 H 2.145205 3.076078 2.653198 1.070685 2.424629 8 H 2.150184 2.457942 3.346764 1.076589 3.651596 9 C 2.674461 3.350473 2.526941 2.936147 2.273524 10 H 3.415725 4.244846 3.079952 3.435187 2.450026 11 C 2.690992 3.114162 2.200001 3.522504 2.296715 12 C 2.302935 2.800828 2.856053 2.199997 2.912702 13 H 2.603308 2.635981 2.403318 3.648522 2.910215 14 H 3.516212 3.980540 2.671531 4.386501 2.559239 15 H 2.040606 2.121572 2.873898 2.257549 3.289430 16 H 2.634133 3.233815 3.352886 1.912371 3.272507 6 7 8 9 10 6 H 0.000000 7 H 3.744155 0.000000 8 H 4.270133 1.851099 0.000000 9 C 3.043588 3.015308 3.664167 0.000000 10 H 3.655617 3.170089 4.221892 1.068375 0.000000 11 C 2.201729 3.807116 4.295526 1.347287 2.124248 12 C 3.550094 2.590363 2.587722 1.388163 2.168792 13 H 2.180370 4.200064 4.259942 2.127256 3.082661 14 H 2.401579 4.516094 5.251565 2.086164 2.438824 15 H 3.415747 3.013826 2.423697 2.130132 3.088991 16 H 4.233379 2.100798 2.096785 2.139341 2.551036 11 12 13 14 15 11 C 0.000000 12 C 2.284874 0.000000 13 H 1.068155 2.515685 0.000000 14 H 1.076807 3.276394 1.837995 0.000000 15 H 2.486796 1.050286 2.253063 3.562612 0.000000 16 H 3.229284 1.049386 3.525703 4.155848 1.741332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954914 0.728754 -0.347555 2 1 0 -1.120477 0.978979 -1.376093 3 6 0 -0.056164 1.420859 0.334328 4 6 0 -1.771068 -0.230365 0.251437 5 1 0 0.217542 1.052108 1.294695 6 1 0 0.622501 2.139440 -0.131311 7 1 0 -1.729163 -0.393217 1.308835 8 1 0 -2.494514 -0.772154 -0.333484 9 6 0 1.102016 -0.824823 0.365314 10 1 0 1.357035 -1.115786 1.361171 11 6 0 1.685282 0.215582 -0.261217 12 6 0 0.026855 -1.354389 -0.335103 13 1 0 1.466470 0.483792 -1.271732 14 1 0 2.514782 0.703447 0.221928 15 1 0 -0.264155 -0.958831 -1.263514 16 1 0 -0.762061 -1.851478 0.146276 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4340677 3.6632047 2.5894898 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 236.2758539859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.504585356 A.U. after 14 cycles Convg = 0.6908D-08 -V/T = 1.9990 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 -0.015397538 -0.035326621 0.093767997 2 1 -0.003877830 -0.004508663 -0.002661085 3 6 0.003655786 0.065021806 -0.033511990 4 6 -0.017280998 0.028950513 -0.020070308 5 1 0.009820230 0.010185328 0.026262004 6 1 0.009339555 -0.009307817 0.024615840 7 1 -0.000381669 -0.001155572 0.007681922 8 1 0.003985610 0.001804913 0.004731758 9 6 -0.027182439 -0.047246684 -0.031474313 10 1 0.001358566 -0.000970115 0.000913506 11 6 0.012269276 0.033387699 0.005431772 12 6 0.040106476 -0.006815502 0.002957756 13 1 -0.000938237 -0.000163933 -0.012815574 14 1 -0.008004609 0.003149580 0.000381170 15 1 -0.019877692 -0.003024201 -0.030020656 16 1 0.012405514 -0.033980729 -0.036189799 ------------------------------------------------------------------- Cartesian Forces: Max 0.093767997 RMS 0.025034330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.052964716 RMS 0.010204744 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.86D-02 DEPred=-6.07D-02 R= 9.66D-01 SS= 1.41D+00 RLast= 4.11D-01 DXNew= 7.1352D-01 1.2341D+00 Trust test= 9.66D-01 RLast= 4.11D-01 DXMaxT set to 7.14D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00980 0.01338 0.02181 0.02311 0.02570 Eigenvalues --- 0.03640 0.04361 0.04459 0.04806 0.05176 Eigenvalues --- 0.05606 0.06048 0.06466 0.06930 0.07592 Eigenvalues --- 0.07826 0.08145 0.08309 0.08615 0.09143 Eigenvalues --- 0.10061 0.10358 0.11963 0.12980 0.15421 Eigenvalues --- 0.16009 0.17193 0.20251 0.25688 0.37162 Eigenvalues --- 0.37197 0.37208 0.37221 0.37226 0.37283 Eigenvalues --- 0.37917 0.40256 0.41930 0.43798 0.71723 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15777419D-01 EMin= 9.80492695D-03 Quartic linear search produced a step of 1.74965. Maximum step size ( 0.714) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.08331677 RMS(Int)= 0.04448931 Iteration 2 RMS(Cart)= 0.03588540 RMS(Int)= 0.00598745 Iteration 3 RMS(Cart)= 0.00194376 RMS(Int)= 0.00551479 Iteration 4 RMS(Cart)= 0.00000690 RMS(Int)= 0.00551479 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00551479 Iteration 1 RMS(Cart)= 0.00020930 RMS(Int)= 0.00021282 Iteration 2 RMS(Cart)= 0.00010391 RMS(Int)= 0.00023783 Iteration 3 RMS(Cart)= 0.00005242 RMS(Int)= 0.00026653 Iteration 4 RMS(Cart)= 0.00002673 RMS(Int)= 0.00028419 Iteration 5 RMS(Cart)= 0.00001372 RMS(Int)= 0.00029392 Iteration 6 RMS(Cart)= 0.00000708 RMS(Int)= 0.00029909 Iteration 7 RMS(Cart)= 0.00000366 RMS(Int)= 0.00030180 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.00030321 Iteration 9 RMS(Cart)= 0.00000098 RMS(Int)= 0.00030395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02467 0.00382 0.01938 0.00220 0.02158 2.04625 R2 2.50111 0.05296 0.29723 -0.20524 0.09065 2.59175 R3 2.63534 -0.01414 -0.15138 -0.03931 -0.18749 2.44785 R4 4.35192 0.02503 0.24271 0.23633 0.46026 4.81217 R5 3.85619 0.02677 0.18563 0.25285 0.43740 4.29359 R6 2.01165 0.00427 0.01451 -0.02436 -0.00963 2.00202 R7 2.06471 -0.01802 -0.02561 -0.08513 -0.10885 1.95586 R8 4.15740 0.00462 0.00000 0.00000 0.00000 4.15740 R9 2.02330 0.00025 0.00015 -0.00046 -0.00031 2.02299 R10 2.03446 -0.00339 -0.01057 -0.00435 -0.01492 2.01954 R11 4.15739 -0.00503 -0.00001 0.00000 0.00001 4.15740 R12 3.61386 0.02843 0.24375 0.22653 0.47959 4.09345 R13 4.29634 0.02194 0.18243 0.22201 0.41402 4.71035 R14 4.16066 0.01195 0.09713 0.15177 0.24339 4.40406 R15 2.01894 0.00115 -0.00458 -0.00118 -0.00575 2.01318 R16 2.54600 0.03383 0.17314 0.03719 0.21360 2.75960 R17 2.62325 -0.00460 -0.04334 -0.21220 -0.25489 2.36835 R18 2.01852 -0.00047 -0.00900 0.00439 -0.00461 2.01391 R19 2.03487 -0.00054 0.00972 -0.00620 0.00352 2.03839 R20 1.98475 0.01167 0.03355 -0.00844 0.02506 2.00982 R21 1.98305 0.01639 0.07177 -0.00561 0.06617 2.04922 A1 2.06848 0.00227 0.02429 -0.02181 0.00175 2.07023 A2 2.07433 0.00365 -0.00765 0.00666 -0.00224 2.07209 A3 1.85701 0.00443 0.00848 0.01173 0.02173 1.87875 A4 2.13621 -0.00530 -0.00979 0.02140 0.00366 2.13987 A5 1.75254 -0.00313 -0.01455 0.00466 -0.00335 1.74919 A6 2.04682 -0.00349 -0.00297 0.00943 0.00400 2.05082 A7 2.14855 0.00653 0.04105 0.02305 0.05868 2.20724 A8 1.68259 -0.00049 -0.00958 0.00710 -0.00986 1.67274 A9 2.04047 -0.00049 -0.03047 -0.00151 -0.03322 2.00725 A10 1.42115 0.00189 -0.02593 -0.00459 -0.03632 1.38483 A11 1.32149 0.00620 0.05131 0.08655 0.14374 1.46523 A12 2.10121 0.00001 0.00109 -0.00173 -0.01668 2.08453 A13 2.10136 0.00052 0.00692 0.00052 -0.00618 2.09517 A14 1.82410 0.01946 0.14389 0.10248 0.24096 2.06506 A15 2.07867 -0.00137 -0.01132 -0.00612 -0.02319 2.05548 A16 1.72501 -0.00254 -0.00510 0.00695 -0.00344 1.72157 A17 1.47537 -0.00183 0.00294 0.02189 0.02378 1.49915 A18 1.71853 0.00126 0.00671 0.00009 -0.00210 1.71644 A19 1.46869 -0.00545 -0.03113 -0.01709 -0.04263 1.42606 A20 2.14175 -0.00797 -0.02646 -0.00542 -0.03210 2.10966 A21 2.15472 -0.00945 -0.05853 -0.00835 -0.06925 2.08547 A22 1.97715 0.01729 0.08235 0.00794 0.09138 2.06853 A23 1.52528 -0.00162 0.04725 0.07632 0.12080 1.64608 A24 1.52716 0.01033 0.03235 0.02230 0.05996 1.58712 A25 1.81326 -0.00311 -0.03007 -0.01630 -0.04899 1.76427 A26 2.14737 -0.00800 -0.04887 -0.02299 -0.07886 2.06851 A27 2.06543 0.01056 0.07089 0.02230 0.08945 2.15488 A28 2.05840 -0.00375 -0.03097 -0.01400 -0.04678 2.01162 A29 1.55863 -0.00305 -0.02175 -0.00944 -0.03662 1.52201 A30 1.08877 0.00232 -0.01508 0.02139 0.01196 1.10073 A31 1.68149 0.01120 0.06757 0.08248 0.14032 1.82181 A32 1.87920 -0.00636 -0.05661 -0.02224 -0.08370 1.79550 A33 1.38657 0.00170 -0.02862 0.01057 -0.01816 1.36840 A34 2.11407 -0.00370 -0.02610 -0.01588 -0.04786 2.06621 A35 2.13120 0.00502 0.02397 0.03055 0.05620 2.18740 A36 1.95583 0.00357 0.01726 0.02804 0.03852 1.99435 D1 -2.95840 -0.00248 0.01168 -0.04315 -0.02837 -2.98678 D2 -0.15304 0.00607 0.03071 0.06294 0.09480 -0.05824 D3 -1.49874 -0.00080 -0.02260 -0.04420 -0.07416 -1.57290 D4 0.28235 -0.01003 -0.05568 -0.11757 -0.17620 0.10615 D5 3.08771 -0.00148 -0.03665 -0.01148 -0.05304 3.03468 D6 1.74201 -0.00835 -0.08996 -0.11862 -0.22199 1.52002 D7 -0.94696 0.00184 0.02330 -0.03557 -0.00312 -0.95009 D8 1.85840 0.01039 0.04232 0.07052 0.12004 1.97845 D9 0.51270 0.00353 -0.01099 -0.03662 -0.04891 0.46379 D10 -2.97876 0.00485 0.04505 0.04382 0.08788 -2.89089 D11 0.09529 -0.00979 -0.09282 -0.08367 -0.17960 -0.08431 D12 1.69589 -0.00457 -0.04344 -0.04295 -0.08669 1.60921 D13 0.06335 0.01235 0.11503 0.11694 0.23608 0.29943 D14 3.13740 -0.00230 -0.02283 -0.01056 -0.03140 3.10600 D15 -1.54518 0.00293 0.02655 0.03016 0.06151 -1.48367 D16 2.14174 0.00089 0.03947 0.00524 0.04197 2.18370 D17 -0.05990 0.00423 0.05065 0.02653 0.08003 0.02012 D18 -2.00793 0.00620 0.06469 0.03945 0.10434 -1.90360 D19 -0.02351 -0.00202 0.01555 0.02259 0.03231 0.00880 D20 -2.22515 0.00132 0.02672 0.04388 0.07037 -2.15478 D21 2.11001 0.00329 0.04076 0.05680 0.09468 2.20468 D22 -1.09680 0.01271 0.09001 0.04139 0.12412 -0.97267 D23 1.05425 0.00395 0.03238 0.01018 0.04461 1.09886 D24 3.11693 0.00247 0.00644 0.00009 0.00616 3.12309 D25 0.94011 0.00932 0.08651 0.04991 0.12827 1.06838 D26 3.09115 0.00056 0.02889 0.01870 0.04875 3.13991 D27 -1.12935 -0.00092 0.00294 0.00861 0.01030 -1.11905 D28 3.04690 0.00604 0.04677 0.02178 0.06182 3.10873 D29 -1.08524 -0.00273 -0.01085 -0.00943 -0.01769 -1.10293 D30 0.97744 -0.00420 -0.03679 -0.01952 -0.05614 0.92130 D31 -0.98921 -0.00221 -0.01667 -0.01567 -0.03657 -1.02579 D32 -3.07499 0.00101 0.01846 -0.00251 0.01061 -3.06438 D33 -3.10770 -0.00044 -0.00529 -0.01116 -0.01087 -3.11858 D34 1.08971 0.00279 0.02984 0.00201 0.03631 1.12602 D35 -1.70254 0.00659 0.05260 0.01683 0.05708 -1.64546 D36 3.09165 -0.00550 -0.02504 -0.06221 -0.08437 3.00728 D37 0.11939 0.00313 0.04812 0.04189 0.09076 0.21016 D38 1.29542 0.00495 0.02826 -0.02721 -0.01146 1.28395 D39 -0.19358 -0.00715 -0.04939 -0.10625 -0.15291 -0.34649 D40 3.11735 0.00149 0.02377 -0.00215 0.02222 3.13957 D41 2.01679 0.00201 0.02436 0.00968 0.02714 2.04393 D42 1.46792 0.00701 0.07832 0.04102 0.11448 1.58240 D43 3.00650 0.00418 0.00021 0.03581 0.03560 3.04210 D44 0.32289 -0.00964 -0.04308 -0.08389 -0.12337 0.19952 D45 -0.97994 0.00351 0.04589 0.05381 0.09145 -0.88850 D46 -1.52881 0.00851 0.09985 0.08515 0.17878 -1.35003 D47 0.00977 0.00567 0.02174 0.07993 0.09991 0.10967 D48 -2.67385 -0.00815 -0.02155 -0.03976 -0.05906 -2.73291 Item Value Threshold Converged? Maximum Force 0.053613 0.000450 NO RMS Force 0.010258 0.000300 NO Maximum Displacement 0.443867 0.001800 NO RMS Displacement 0.114439 0.001200 NO Predicted change in Energy=-6.517341D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295755 0.222864 0.531362 2 1 0 -2.372061 0.153251 0.627449 3 6 0 -0.720751 1.466542 0.471032 4 6 0 -0.608299 -0.869865 0.425172 5 1 0 0.310455 1.517784 0.233613 6 1 0 -1.217943 2.374227 0.459765 7 1 0 0.453072 -0.839018 0.561381 8 1 0 -1.093949 -1.817989 0.510689 9 6 0 -0.082729 0.413015 -1.965934 10 1 0 0.971254 0.423525 -2.120646 11 6 0 -0.816287 1.651361 -1.719108 12 6 0 -0.666019 -0.678031 -1.765689 13 1 0 -1.881081 1.615430 -1.693166 14 1 0 -0.392259 2.632679 -1.863121 15 1 0 -1.701181 -0.660722 -1.522222 16 1 0 -0.175347 -1.622780 -1.559247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082826 0.000000 3 C 1.371497 2.115662 0.000000 4 C 1.295349 2.049033 2.339562 0.000000 5 H 2.084558 3.035284 1.059424 2.565477 0.000000 6 H 2.153960 2.508553 1.034997 3.301060 1.766533 7 H 2.046189 2.995052 2.588750 1.070520 2.383754 8 H 2.050911 2.352231 3.305903 1.068694 3.629945 9 C 2.782818 3.469028 2.730530 2.763946 2.492612 10 H 3.494674 4.336223 3.266123 3.263287 2.678916 11 C 2.708341 3.189216 2.200000 3.316290 2.258431 12 C 2.546492 3.054295 3.099211 2.200001 3.126070 13 H 2.688935 2.786446 2.460139 3.504856 2.919733 14 H 3.515262 4.033624 2.629839 4.189365 2.476508 15 H 2.272070 2.394519 3.075640 2.242872 3.446088 16 H 3.005389 3.572321 3.736764 2.166159 3.648766 6 7 8 9 10 6 H 0.000000 7 H 3.623197 0.000000 8 H 4.194359 1.831455 0.000000 9 C 3.319500 2.870887 3.483333 0.000000 10 H 3.905937 3.009285 4.026583 1.065330 0.000000 11 C 2.330526 3.607476 4.133459 1.460318 2.205474 12 C 3.817531 2.587186 2.581574 1.253278 2.005015 13 H 2.377107 4.068852 4.155107 2.180429 3.120768 14 H 2.478780 4.318040 5.092719 2.243499 2.608802 15 H 3.656871 3.002332 2.416759 1.992280 2.945440 16 H 4.597769 2.346541 2.273009 2.078084 2.411893 11 12 13 14 15 11 C 0.000000 12 C 2.334698 0.000000 13 H 1.065716 2.596458 0.000000 14 H 1.078668 3.323438 1.811152 0.000000 15 H 2.483451 1.063549 2.289640 3.560335 0.000000 16 H 3.340113 1.084402 3.662439 4.271805 1.804188 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 1.185437 0.538610 0.327125 2 1 0 1.469167 0.708883 1.358152 3 6 0 0.427053 1.486837 -0.310623 4 6 0 1.530651 -0.574791 -0.237760 5 1 0 0.038752 1.241779 -1.265372 6 1 0 0.043883 2.352074 0.108621 7 1 0 1.466868 -0.666465 -1.302439 8 1 0 2.149904 -1.270901 0.285751 9 6 0 -1.229988 -0.683405 -0.318228 10 1 0 -1.530967 -0.928603 -1.310305 11 6 0 -1.520252 0.630190 0.249876 12 6 0 -0.426625 -1.432215 0.285592 13 1 0 -1.314938 0.794532 1.282633 14 1 0 -2.196377 1.338022 -0.203287 15 1 0 -0.066586 -1.124338 1.237810 16 1 0 0.142641 -2.236336 -0.167458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8809229 3.8684581 2.5073167 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 234.7278472019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.544392808 A.U. after 15 cycles Convg = 0.2839D-08 -V/T = 1.9985 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 -0.056662866 0.049190146 0.056569282 2 1 0.002994705 0.002415928 -0.003354648 3 6 0.015606178 0.003677068 -0.076639614 4 6 0.034016854 -0.051816986 0.018966909 5 1 0.017396453 0.003809990 0.026098746 6 1 -0.018660762 0.025435274 0.022612987 7 1 0.002520193 -0.005401009 -0.004046490 8 1 0.002845508 -0.005697587 -0.001598240 9 6 0.039479490 0.148239591 -0.038209532 10 1 0.007731401 0.009484417 -0.000310876 11 6 0.026923396 -0.029075062 0.023947520 12 6 -0.057002018 -0.133032678 0.042199938 13 1 -0.005460171 -0.000928068 -0.010957367 14 1 0.001762884 -0.005849483 -0.003003051 15 1 -0.010162205 -0.011808932 -0.022227855 16 1 -0.003329038 0.001357392 -0.030047709 ------------------------------------------------------------------- Cartesian Forces: Max 0.148239591 RMS 0.039172019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.142901239 RMS 0.017871380 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.98D-02 DEPred=-6.52D-02 R= 6.11D-01 SS= 1.41D+00 RLast= 1.28D+00 DXNew= 1.2000D+00 3.8432D+00 Trust test= 6.11D-01 RLast= 1.28D+00 DXMaxT set to 1.20D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01163 0.01335 0.02052 0.02173 0.02368 Eigenvalues --- 0.03163 0.04133 0.04488 0.04857 0.05413 Eigenvalues --- 0.05834 0.05975 0.06471 0.07136 0.07666 Eigenvalues --- 0.08002 0.08158 0.08264 0.09041 0.09280 Eigenvalues --- 0.09780 0.09907 0.10938 0.11707 0.15132 Eigenvalues --- 0.15926 0.19734 0.24809 0.32918 0.37100 Eigenvalues --- 0.37194 0.37213 0.37219 0.37227 0.37289 Eigenvalues --- 0.39442 0.41462 0.42541 0.46967 0.53387 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.49044597D-02 EMin= 1.16322715D-02 Quartic linear search produced a step of -0.20960. Iteration 1 RMS(Cart)= 0.05735889 RMS(Int)= 0.01427679 Iteration 2 RMS(Cart)= 0.01732814 RMS(Int)= 0.00152611 Iteration 3 RMS(Cart)= 0.00008347 RMS(Int)= 0.00152152 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00152152 Iteration 1 RMS(Cart)= 0.00029479 RMS(Int)= 0.00018062 Iteration 2 RMS(Cart)= 0.00011471 RMS(Int)= 0.00020094 Iteration 3 RMS(Cart)= 0.00004487 RMS(Int)= 0.00021836 Iteration 4 RMS(Cart)= 0.00001770 RMS(Int)= 0.00022636 Iteration 5 RMS(Cart)= 0.00000708 RMS(Int)= 0.00022972 Iteration 6 RMS(Cart)= 0.00000288 RMS(Int)= 0.00023111 Iteration 7 RMS(Cart)= 0.00000121 RMS(Int)= 0.00023168 Iteration 8 RMS(Cart)= 0.00000052 RMS(Int)= 0.00023192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04625 -0.00343 -0.00452 0.00493 0.00041 2.04665 R2 2.59175 0.03786 -0.01900 0.19835 0.17901 2.77076 R3 2.44785 0.07007 0.03930 0.05813 0.09629 2.54415 R4 4.81217 0.01409 -0.09647 0.14645 0.05665 4.86882 R5 4.29359 0.01977 -0.09168 0.21410 0.12418 4.41777 R6 2.00202 0.01130 0.00202 0.05678 0.05879 2.06081 R7 1.95586 0.02907 0.02281 0.06656 0.08884 2.04470 R8 4.15740 -0.01305 0.00000 0.00000 0.00000 4.15740 R9 2.02299 0.00183 0.00007 0.00422 0.00429 2.02728 R10 2.01954 0.00363 0.00313 -0.00263 0.00049 2.02003 R11 4.15740 0.00637 0.00000 0.00000 -0.00001 4.15739 R12 4.09345 0.00950 -0.10052 0.24849 0.14607 4.23951 R13 4.71035 0.00123 -0.08678 0.12495 0.03839 4.74875 R14 4.40406 0.00567 -0.05102 0.10498 0.05538 4.45944 R15 2.01318 0.00779 0.00121 0.01905 0.02025 2.03343 R16 2.75960 -0.03527 -0.04477 -0.05804 -0.10591 2.65369 R17 2.36835 0.14290 0.05343 0.30065 0.35457 2.72293 R18 2.01391 0.00522 0.00097 0.00551 0.00648 2.02039 R19 2.03839 -0.00423 -0.00074 -0.00761 -0.00835 2.03004 R20 2.00982 0.00539 -0.00525 0.05581 0.05055 2.06037 R21 2.04922 -0.00642 -0.01387 0.02519 0.01174 2.06097 A1 2.07023 -0.00090 -0.00037 0.01701 0.01608 2.08631 A2 2.07209 -0.00248 0.00047 -0.00231 -0.00147 2.07062 A3 1.87875 -0.00301 -0.00456 -0.01017 -0.01459 1.86415 A4 2.13987 0.00329 -0.00077 -0.01747 -0.01656 2.12331 A5 1.74919 0.00403 0.00070 -0.00293 -0.00278 1.74641 A6 2.05082 0.00808 -0.00084 0.02503 0.02109 2.07191 A7 2.20724 -0.00601 -0.01230 0.00164 -0.01006 2.19718 A8 1.67274 0.01031 0.00207 0.03347 0.03606 1.70880 A9 2.00725 0.00178 0.00696 -0.00269 0.00306 2.01031 A10 1.38483 0.00480 0.00761 0.03841 0.04734 1.43217 A11 1.46523 0.00401 -0.03013 0.04468 0.01261 1.47784 A12 2.08453 0.00076 0.00350 -0.02156 -0.01406 2.07047 A13 2.09517 0.00722 0.00130 0.03792 0.04056 2.13574 A14 2.06506 -0.01509 -0.05051 0.04720 -0.00297 2.06209 A15 2.05548 -0.00499 0.00486 -0.02940 -0.02337 2.03211 A16 1.72157 0.00285 0.00072 -0.01680 -0.01538 1.70620 A17 1.49915 0.00338 -0.00498 0.00296 -0.00230 1.49685 A18 1.71644 0.00124 0.00044 0.00305 0.00387 1.72030 A19 1.42606 0.00126 0.00894 -0.02014 -0.01126 1.41480 A20 2.10966 -0.00573 0.00673 -0.05827 -0.05107 2.05859 A21 2.08547 0.00957 0.01452 -0.04039 -0.02534 2.06012 A22 2.06853 -0.00436 -0.01915 0.09548 0.07578 2.14430 A23 1.64608 0.00926 -0.02532 0.01347 -0.01386 1.63222 A24 1.58712 -0.00144 -0.01257 0.06115 0.04842 1.63553 A25 1.76427 0.00279 0.01027 -0.00298 0.00912 1.77339 A26 2.06851 0.00109 0.01653 -0.04642 -0.02936 2.03915 A27 2.15488 -0.00652 -0.01875 0.04131 0.02419 2.17907 A28 2.01162 0.00190 0.00981 -0.01939 -0.01016 2.00146 A29 1.52201 -0.01346 0.00768 -0.06780 -0.05650 1.46552 A30 1.10073 0.00358 -0.00251 0.04144 0.03622 1.13695 A31 1.82181 0.01783 -0.02941 0.11686 0.08779 1.90960 A32 1.79550 -0.00308 0.01754 -0.05115 -0.03045 1.76505 A33 1.36840 0.00880 0.00381 0.03655 0.03904 1.40745 A34 2.06621 -0.00345 0.01003 -0.04850 -0.03669 2.02952 A35 2.18740 0.00357 -0.01178 0.05346 0.04070 2.22811 A36 1.99435 0.00211 -0.00807 0.02504 0.01497 2.00932 D1 -2.98678 -0.01386 0.00595 -0.06271 -0.05658 -3.04336 D2 -0.05824 0.00919 -0.01987 0.07854 0.05821 -0.00003 D3 -1.57290 -0.00301 0.01554 -0.00177 0.01726 -1.55564 D4 0.10615 -0.01615 0.03693 -0.13021 -0.09148 0.01467 D5 3.03468 0.00690 0.01112 0.01104 0.02332 3.05799 D6 1.52002 -0.00529 0.04653 -0.06926 -0.01764 1.50238 D7 -0.95009 -0.01517 0.00065 -0.06922 -0.06900 -1.01908 D8 1.97845 0.00787 -0.02516 0.07203 0.04580 2.02424 D9 0.46379 -0.00432 0.01025 -0.00828 0.00484 0.46863 D10 -2.89089 -0.00758 -0.01842 -0.02718 -0.04462 -2.93550 D11 -0.08431 0.00158 0.03764 -0.07694 -0.03839 -0.12270 D12 1.60921 -0.00213 0.01817 -0.04934 -0.03022 1.57899 D13 0.29943 -0.00533 -0.04948 0.03987 -0.01050 0.28893 D14 3.10600 0.00383 0.00658 -0.00989 -0.00427 3.10173 D15 -1.48367 0.00012 -0.01289 0.01771 0.00390 -1.47977 D16 2.18370 -0.00203 -0.00880 -0.02313 -0.03110 2.15261 D17 0.02012 -0.00517 -0.01677 0.00751 -0.00838 0.01175 D18 -1.90360 0.00012 -0.02187 0.02801 0.00517 -1.89843 D19 0.00880 -0.00175 -0.00677 -0.03652 -0.04159 -0.03279 D20 -2.15478 -0.00489 -0.01475 -0.00589 -0.01887 -2.17365 D21 2.20468 0.00040 -0.01984 0.01461 -0.00532 2.19936 D22 -0.97267 -0.00752 -0.02602 0.03442 0.01097 -0.96170 D23 1.09886 -0.00601 -0.00935 -0.00561 -0.01491 1.08394 D24 3.12309 -0.00407 -0.00129 -0.01201 -0.01230 3.11079 D25 1.06838 -0.00084 -0.02689 0.05531 0.03038 1.09876 D26 3.13991 0.00067 -0.01022 0.01528 0.00450 -3.13878 D27 -1.11905 0.00260 -0.00216 0.00888 0.00712 -1.11193 D28 3.10873 -0.00108 -0.01296 0.03246 0.02144 3.13016 D29 -1.10293 0.00043 0.00371 -0.00757 -0.00445 -1.10738 D30 0.92130 0.00237 0.01177 -0.01397 -0.00183 0.91947 D31 -1.02579 -0.00531 0.00767 -0.04148 -0.03240 -1.05819 D32 -3.06438 -0.00344 -0.00222 -0.00284 -0.00352 -3.06790 D33 -3.11858 -0.00116 0.00228 -0.00728 -0.00518 -3.12376 D34 1.12602 0.00071 -0.00761 0.03136 0.02370 1.14972 D35 -1.64546 -0.00627 -0.01196 0.00501 -0.00554 -1.65100 D36 3.00728 -0.00982 0.01768 -0.06728 -0.04983 2.95745 D37 0.21016 0.00196 -0.01902 0.02215 0.00227 0.21242 D38 1.28395 -0.00789 0.00240 -0.01650 -0.01228 1.27168 D39 -0.34649 -0.01144 0.03205 -0.08879 -0.05657 -0.40306 D40 3.13957 0.00034 -0.00466 0.00065 -0.00447 3.13511 D41 2.04393 0.00285 -0.00569 -0.00502 -0.00985 2.03407 D42 1.58240 -0.00844 -0.02399 0.01173 -0.01162 1.57078 D43 3.04210 -0.00051 -0.00746 0.01899 0.01167 3.05377 D44 0.19952 -0.00997 0.02586 -0.10824 -0.08381 0.11571 D45 -0.88850 0.00632 -0.01917 0.01871 0.00007 -0.88842 D46 -1.35003 -0.00496 -0.03747 0.03546 -0.00169 -1.35172 D47 0.10967 0.00297 -0.02094 0.04273 0.02160 0.13127 D48 -2.73291 -0.00650 0.01238 -0.08451 -0.07389 -2.80679 Item Value Threshold Converged? Maximum Force 0.144439 0.000450 NO RMS Force 0.017932 0.000300 NO Maximum Displacement 0.233921 0.001800 NO RMS Displacement 0.069371 0.001200 NO Predicted change in Energy=-5.760722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.329732 0.196157 0.556137 2 1 0 -2.406383 0.120776 0.646234 3 6 0 -0.704033 1.517926 0.450117 4 6 0 -0.610254 -0.936774 0.449565 5 1 0 0.369400 1.576231 0.266805 6 1 0 -1.222986 2.467362 0.452124 7 1 0 0.456019 -0.880203 0.553184 8 1 0 -1.048365 -1.905497 0.560470 9 6 0 -0.098114 0.505725 -1.958114 10 1 0 0.967914 0.546478 -2.098824 11 6 0 -0.779819 1.713868 -1.739831 12 6 0 -0.704074 -0.783773 -1.743097 13 1 0 -1.847787 1.678682 -1.775504 14 1 0 -0.358240 2.691349 -1.884103 15 1 0 -1.771217 -0.784508 -1.519586 16 1 0 -0.201207 -1.741526 -1.604246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083041 0.000000 3 C 1.466224 2.210993 0.000000 4 C 1.346305 2.093602 2.456490 0.000000 5 H 2.208023 3.157101 1.090532 2.703390 0.000000 6 H 2.276090 2.635256 1.082010 3.458842 1.834162 7 H 2.085057 3.033803 2.665964 1.072788 2.474587 8 H 2.120409 2.440768 3.442465 1.068955 3.770772 9 C 2.816767 3.501274 2.681653 2.853070 2.512930 10 H 3.528558 4.370635 3.199408 3.344389 2.648548 11 C 2.806657 3.298024 2.200002 3.442109 2.316514 12 C 2.576468 3.070010 3.179309 2.199995 3.280499 13 H 2.811194 2.933242 2.507470 3.650072 3.016196 14 H 3.622783 4.147933 2.635352 4.321203 2.529694 15 H 2.337785 2.431820 3.212447 2.290977 3.653289 16 H 3.113750 3.660004 3.885520 2.243455 3.851485 6 7 8 9 10 6 H 0.000000 7 H 3.746393 0.000000 8 H 4.377684 1.820563 0.000000 9 C 3.304937 2.921383 3.613894 0.000000 10 H 3.872618 3.054603 4.141184 1.076046 0.000000 11 C 2.359834 3.676196 4.296895 1.404272 2.132193 12 C 3.957037 2.574495 2.585193 1.440911 2.166023 13 H 2.444324 4.156705 4.352262 2.114363 3.051982 14 H 2.501183 4.399928 5.251971 2.202293 2.530861 15 H 3.842246 3.044029 2.470985 2.157842 3.099981 16 H 4.794521 2.414194 2.330356 2.277276 2.616566 11 12 13 14 15 11 C 0.000000 12 C 2.498792 0.000000 13 H 1.069143 2.715292 0.000000 14 H 1.074250 3.495133 1.804450 0.000000 15 H 2.696898 1.090299 2.477632 3.769742 0.000000 16 H 3.506127 1.090617 3.799786 4.444475 1.840648 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 1.054138 0.812373 0.355619 2 1 0 1.305018 1.013326 1.389860 3 6 0 -0.024634 1.569612 -0.286761 4 6 0 1.682876 -0.196358 -0.276590 5 1 0 -0.328637 1.293838 -1.297104 6 1 0 -0.623388 2.340642 0.179877 7 1 0 1.582565 -0.277439 -1.341596 8 1 0 2.494272 -0.732493 0.167101 9 6 0 -1.083263 -0.894042 -0.318056 10 1 0 -1.344113 -1.152089 -1.329612 11 6 0 -1.690939 0.237260 0.250156 12 6 0 0.047005 -1.557901 0.280283 13 1 0 -1.557662 0.379972 1.301316 14 1 0 -2.529842 0.759971 -0.170590 15 1 0 0.338130 -1.214975 1.273460 16 1 0 0.752557 -2.236413 -0.200616 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5759921 3.7006191 2.3729286 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 227.7535585975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.565507759 A.U. after 15 cycles Convg = 0.7104D-08 -V/T = 2.0033 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 0.006189580 0.075042576 0.042040137 2 1 0.005466126 0.005537718 -0.001879832 3 6 -0.017351765 -0.040237803 -0.049989378 4 6 0.015147109 0.004526903 -0.002500035 5 1 -0.010395385 -0.001170366 0.024900591 6 1 -0.001140406 -0.010062025 0.018669379 7 1 0.000193345 -0.003690145 -0.001002090 8 1 -0.002580358 -0.001848385 0.000027424 9 6 -0.013150573 -0.044409922 -0.015374725 10 1 -0.000158208 -0.001506673 0.000065563 11 6 -0.004886879 -0.035281340 0.017144380 12 6 0.010958540 0.049280804 0.024842789 13 1 -0.003863370 0.003087012 -0.002897069 14 1 0.006111608 -0.004939061 -0.001575947 15 1 0.010121474 -0.007098429 -0.025123840 16 1 -0.000660838 0.012769135 -0.027347348 ------------------------------------------------------------------- Cartesian Forces: Max 0.075042576 RMS 0.021547674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070170274 RMS 0.011367301 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.11D-02 DEPred=-5.76D-02 R= 3.67D-01 Trust test= 3.67D-01 RLast= 5.74D-01 DXMaxT set to 1.20D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01152 0.01371 0.02130 0.02220 0.02410 Eigenvalues --- 0.03396 0.04197 0.04517 0.04879 0.05534 Eigenvalues --- 0.05776 0.06045 0.06432 0.07236 0.07626 Eigenvalues --- 0.08012 0.08128 0.08341 0.09045 0.09209 Eigenvalues --- 0.09770 0.09882 0.10961 0.13316 0.15070 Eigenvalues --- 0.16010 0.19549 0.24572 0.34578 0.37113 Eigenvalues --- 0.37192 0.37202 0.37223 0.37227 0.37267 Eigenvalues --- 0.39837 0.41701 0.42278 0.46300 0.67615 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.95088022D-02 EMin= 1.15210692D-02 Quartic linear search produced a step of -0.34370. Iteration 1 RMS(Cart)= 0.06000853 RMS(Int)= 0.00255388 Iteration 2 RMS(Cart)= 0.00244477 RMS(Int)= 0.00128057 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00128057 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128057 Iteration 1 RMS(Cart)= 0.00017089 RMS(Int)= 0.00010852 Iteration 2 RMS(Cart)= 0.00006775 RMS(Int)= 0.00012082 Iteration 3 RMS(Cart)= 0.00002697 RMS(Int)= 0.00013159 Iteration 4 RMS(Cart)= 0.00001081 RMS(Int)= 0.00013664 Iteration 5 RMS(Cart)= 0.00000437 RMS(Int)= 0.00013880 Iteration 6 RMS(Cart)= 0.00000180 RMS(Int)= 0.00013970 Iteration 7 RMS(Cart)= 0.00000075 RMS(Int)= 0.00014007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04665 -0.00598 -0.00014 -0.01072 -0.01086 2.03579 R2 2.77076 -0.07017 -0.06153 -0.07772 -0.14032 2.63044 R3 2.54415 0.01143 -0.03310 0.22696 0.19396 2.73811 R4 4.86882 0.00988 -0.01947 0.06413 0.04308 4.91190 R5 4.41777 0.01290 -0.04268 0.19020 0.14425 4.56203 R6 2.06081 -0.01498 -0.02020 -0.03212 -0.05237 2.00844 R7 2.04470 -0.01041 -0.03054 -0.03441 -0.06418 1.98052 R8 4.15740 -0.01138 0.00000 0.00000 0.00000 4.15741 R9 2.02728 -0.00010 -0.00147 0.00137 -0.00011 2.02717 R10 2.02003 0.00274 -0.00017 0.00744 0.00727 2.02730 R11 4.15739 -0.00087 0.00000 0.00000 0.00000 4.15739 R12 4.23951 0.00956 -0.05020 0.02176 -0.02625 4.21327 R13 4.74875 0.00867 -0.01320 0.15137 0.13902 4.88777 R14 4.45944 0.00582 -0.01904 0.11165 0.09073 4.55017 R15 2.03343 -0.00022 -0.00696 0.00124 -0.00572 2.02771 R16 2.65369 -0.01781 0.03640 -0.04312 -0.00609 2.64760 R17 2.72293 -0.06901 -0.12187 -0.02155 -0.14251 2.58042 R18 2.02039 0.00385 -0.00223 0.01000 0.00777 2.02816 R19 2.03004 -0.00188 0.00287 -0.00481 -0.00194 2.02810 R20 2.06037 -0.01509 -0.01737 -0.03454 -0.05179 2.00858 R21 2.06097 -0.01690 -0.00404 -0.05789 -0.06243 1.99854 A1 2.08631 -0.00083 -0.00553 -0.05052 -0.05538 2.03093 A2 2.07062 0.00633 0.00050 0.01167 0.01219 2.08281 A3 1.86415 0.00212 0.00502 0.03843 0.04368 1.90783 A4 2.12331 -0.00585 0.00569 0.03555 0.04017 2.16347 A5 1.74641 -0.00262 0.00096 -0.02906 -0.02773 1.71868 A6 2.07191 0.00119 -0.00725 -0.00171 -0.00986 2.06205 A7 2.19718 -0.00532 0.00346 0.00294 0.00497 2.20215 A8 1.70880 -0.00415 -0.01240 0.01867 0.00555 1.71436 A9 2.01031 0.00503 -0.00105 0.01158 0.00835 2.01866 A10 1.43217 0.00417 -0.01627 0.05347 0.03712 1.46929 A11 1.47784 0.01044 -0.00433 0.06557 0.06245 1.54028 A12 2.07047 0.00594 0.00483 0.01641 0.02110 2.09157 A13 2.13574 -0.00500 -0.01394 -0.01975 -0.03387 2.10186 A14 2.06209 -0.00274 0.00102 -0.03989 -0.03924 2.02285 A15 2.03211 -0.00074 0.00803 0.01045 0.01861 2.05073 A16 1.70620 -0.00106 0.00529 0.01959 0.02412 1.73031 A17 1.49685 -0.00036 0.00079 0.01225 0.01351 1.51036 A18 1.72030 -0.00163 -0.00133 -0.01625 -0.01742 1.70288 A19 1.41480 0.00210 0.00387 0.00955 0.01273 1.42753 A20 2.05859 0.00722 0.01755 0.03643 0.05337 2.11195 A21 2.06012 0.00433 0.00871 0.04668 0.05530 2.11542 A22 2.14430 -0.01183 -0.02604 -0.08300 -0.10814 2.03617 A23 1.63222 0.01157 0.00476 0.04636 0.05218 1.68440 A24 1.63553 -0.00112 -0.01664 -0.00679 -0.02393 1.61161 A25 1.77339 -0.00428 -0.00313 0.00011 -0.00305 1.77034 A26 2.03915 0.00544 0.01009 0.03687 0.04690 2.08605 A27 2.17907 -0.00976 -0.00831 -0.06291 -0.07123 2.10784 A28 2.00146 0.00208 0.00349 0.01185 0.01554 2.01700 A29 1.46552 0.00282 0.01942 0.03876 0.05713 1.52265 A30 1.13695 0.00194 -0.01245 0.06416 0.05220 1.18915 A31 1.90960 0.00901 -0.03017 0.06627 0.03703 1.94663 A32 1.76505 0.00019 0.01047 0.06618 0.07548 1.84052 A33 1.40745 0.00499 -0.01342 0.07921 0.06502 1.47247 A34 2.02952 0.00336 0.01261 0.03461 0.04210 2.07162 A35 2.22811 -0.00544 -0.01399 -0.01822 -0.03454 2.19357 A36 2.00932 0.00447 -0.00514 0.01525 0.00813 2.01745 D1 -3.04336 -0.00634 0.01945 -0.11121 -0.09203 -3.13539 D2 -0.00003 0.00559 -0.02001 0.05506 0.03500 0.03497 D3 -1.55564 -0.00369 -0.00593 -0.04016 -0.04774 -1.60339 D4 0.01467 -0.01099 0.03144 -0.15742 -0.12686 -0.11219 D5 3.05799 0.00094 -0.00801 0.00885 0.00017 3.05817 D6 1.50238 -0.00834 0.00606 -0.08636 -0.08257 1.41981 D7 -1.01908 -0.00598 0.02371 -0.10819 -0.08213 -1.10121 D8 2.02424 0.00595 -0.01574 0.05808 0.04490 2.06915 D9 0.46863 -0.00333 -0.00166 -0.03713 -0.03784 0.43079 D10 -2.93550 -0.00239 0.01533 0.04121 0.05575 -2.87975 D11 -0.12270 -0.00175 0.01319 0.06869 0.08073 -0.04197 D12 1.57899 -0.00400 0.01039 0.04085 0.05115 1.63014 D13 0.28893 0.00253 0.00361 0.08992 0.09461 0.38354 D14 3.10173 0.00318 0.00147 0.11740 0.11959 -3.06186 D15 -1.47977 0.00093 -0.00134 0.08956 0.09001 -1.38975 D16 2.15261 0.00098 0.01069 -0.00764 0.00225 2.15485 D17 0.01175 -0.00043 0.00288 0.00257 0.00506 0.01681 D18 -1.89843 -0.00255 -0.00178 -0.00370 -0.00460 -1.90303 D19 -0.03279 0.00229 0.01429 0.04728 0.06068 0.02789 D20 -2.17365 0.00089 0.00648 0.05749 0.06350 -2.11015 D21 2.19936 -0.00123 0.00183 0.05122 0.05384 2.25320 D22 -0.96170 -0.00805 -0.00377 -0.02678 -0.02977 -0.99148 D23 1.08394 -0.00147 0.00513 0.01451 0.02016 1.10410 D24 3.11079 -0.00035 0.00423 0.02503 0.02966 3.14044 D25 1.09876 -0.00615 -0.01044 -0.02564 -0.03651 1.06225 D26 -3.13878 0.00043 -0.00155 0.01565 0.01342 -3.12535 D27 -1.11193 0.00155 -0.00245 0.02617 0.02292 -1.08901 D28 3.13016 -0.00383 -0.00737 -0.03629 -0.04308 3.08708 D29 -1.10738 0.00275 0.00153 0.00500 0.00685 -1.10053 D30 0.91947 0.00387 0.00063 0.01552 0.01635 0.93582 D31 -1.05819 0.00166 0.01114 -0.00306 0.00967 -1.04852 D32 -3.06790 -0.00246 0.00121 -0.04362 -0.04446 -3.11236 D33 -3.12376 0.00307 0.00178 -0.01487 -0.01125 -3.13501 D34 1.14972 -0.00105 -0.00815 -0.05543 -0.06538 1.08434 D35 -1.65100 0.00199 0.00191 -0.02533 -0.02092 -1.67193 D36 2.95745 -0.00332 0.01713 -0.04578 -0.02902 2.92843 D37 0.21242 0.00260 -0.00078 -0.00785 -0.00873 0.20370 D38 1.27168 0.00114 0.00422 -0.01819 -0.01121 1.26046 D39 -0.40306 -0.00418 0.01944 -0.03864 -0.01931 -0.42236 D40 3.13511 0.00175 0.00154 -0.00071 0.00098 3.13609 D41 2.03407 0.00343 0.00339 0.01622 0.01900 2.05307 D42 1.57078 -0.00010 0.00399 -0.02313 -0.02133 1.54945 D43 3.05377 0.00613 -0.00401 0.10305 0.10170 -3.12772 D44 0.11571 -0.00934 0.02881 -0.09550 -0.06446 0.05125 D45 -0.88842 0.00395 -0.00002 0.01030 0.00955 -0.87888 D46 -1.35172 0.00042 0.00058 -0.02904 -0.03078 -1.38250 D47 0.13127 0.00664 -0.00742 0.09713 0.09225 0.22352 D48 -2.80679 -0.00883 0.02539 -0.10142 -0.07391 -2.88070 Item Value Threshold Converged? Maximum Force 0.070985 0.000450 NO RMS Force 0.011383 0.000300 NO Maximum Displacement 0.211519 0.001800 NO RMS Displacement 0.060805 0.001200 NO Predicted change in Energy=-2.602837D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313930 0.266626 0.598891 2 1 0 -2.383747 0.232706 0.720980 3 6 0 -0.748423 1.529910 0.450919 4 6 0 -0.576101 -0.972189 0.456094 5 1 0 0.304563 1.595961 0.322703 6 1 0 -1.260676 2.443870 0.476886 7 1 0 0.489964 -0.975285 0.575459 8 1 0 -1.083308 -1.915978 0.510021 9 6 0 -0.056563 0.476168 -1.980687 10 1 0 1.000894 0.519956 -2.157422 11 6 0 -0.797886 1.641567 -1.745693 12 6 0 -0.682685 -0.710220 -1.725647 13 1 0 -1.870101 1.599713 -1.767532 14 1 0 -0.368547 2.609745 -1.919213 15 1 0 -1.733962 -0.709113 -1.568938 16 1 0 -0.208369 -1.651166 -1.635490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077295 0.000000 3 C 1.391970 2.104745 0.000000 4 C 1.448946 2.188497 2.508031 0.000000 5 H 2.112565 3.040411 1.062818 2.718227 0.000000 6 H 2.181310 2.492010 1.048046 3.484040 1.786812 7 H 2.190188 3.120678 2.797341 1.072731 2.590283 8 H 2.196553 2.520414 3.462627 1.072803 3.780872 9 C 2.877343 3.574082 2.738932 2.881937 2.586494 10 H 3.608302 4.452359 3.299024 3.397628 2.791717 11 C 2.766557 3.253355 2.200004 3.424730 2.344298 12 C 2.599265 3.125493 3.124092 2.199996 3.238652 13 H 2.772437 2.885347 2.486877 3.637805 3.016332 14 H 3.567185 4.084356 2.632086 4.302954 2.550887 15 H 2.414120 2.559876 3.172433 2.347468 3.612098 16 H 3.145258 3.719434 3.842396 2.229565 3.826415 6 7 8 9 10 6 H 0.000000 7 H 3.842536 0.000000 8 H 4.363580 1.834222 0.000000 9 C 3.370668 2.989865 3.602804 0.000000 10 H 3.969348 3.156807 4.170482 1.073018 0.000000 11 C 2.407846 3.727495 4.222065 1.401048 2.159430 12 C 3.890182 2.596239 2.571491 1.365500 2.129366 13 H 2.474149 4.205964 4.262203 2.143993 3.092006 14 H 2.562167 4.451165 5.185965 2.157142 2.509847 15 H 3.788231 3.100828 2.490371 2.094778 3.055546 16 H 4.726394 2.415115 2.332137 2.160499 2.539389 11 12 13 14 15 11 C 0.000000 12 C 2.354692 0.000000 13 H 1.073254 2.597596 0.000000 14 H 1.073224 3.340407 1.815995 0.000000 15 H 2.536370 1.062894 2.321347 3.605810 0.000000 16 H 3.346903 1.057583 3.653355 4.273350 1.794249 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 -1.161158 0.713216 -0.322069 2 1 0 -1.431726 0.956435 -1.336071 3 6 0 -0.238726 1.556497 0.290774 4 6 0 -1.648843 -0.517442 0.267071 5 1 0 0.052764 1.339408 1.289518 6 1 0 0.189789 2.415100 -0.130626 7 1 0 -1.595059 -0.658761 1.329092 8 1 0 -2.304316 -1.162076 -0.285838 9 6 0 1.222120 -0.759946 0.332820 10 1 0 1.540719 -1.022484 1.323242 11 6 0 1.592841 0.461592 -0.244541 12 6 0 0.248501 -1.470556 -0.308813 13 1 0 1.433683 0.620451 -1.293972 14 1 0 2.347783 1.075938 0.207623 15 1 0 -0.027370 -1.183427 -1.294305 16 1 0 -0.294675 -2.280746 0.099885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6267535 3.6976533 2.3810979 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 228.7580500467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.582203588 A.U. after 15 cycles Convg = 0.3001D-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 0.025624434 -0.019685953 0.031723036 2 1 0.000820335 -0.006342966 -0.003111924 3 6 0.008948600 -0.035800787 -0.037781143 4 6 -0.032098354 0.069098983 -0.009205083 5 1 0.009222871 0.003959361 0.015953832 6 1 -0.014394700 0.012837286 0.015394254 7 1 -0.001045006 0.000410943 -0.000456564 8 1 -0.000631767 0.001287503 0.004082692 9 6 -0.016692930 0.013609588 -0.009087066 10 1 0.000117866 0.001339983 0.002021301 11 6 0.013377766 -0.013624911 0.003823985 12 6 0.006070688 -0.011014650 0.030222076 13 1 0.001559231 0.000255114 -0.003421749 14 1 0.000241322 0.001028177 0.000877902 15 1 -0.007462450 -0.005159486 -0.015742507 16 1 0.006342095 -0.012198185 -0.025293039 ------------------------------------------------------------------- Cartesian Forces: Max 0.069098983 RMS 0.017643773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.056831440 RMS 0.007851658 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.67D-02 DEPred=-2.60D-02 R= 6.41D-01 SS= 1.41D+00 RLast= 5.94D-01 DXNew= 2.0182D+00 1.7827D+00 Trust test= 6.41D-01 RLast= 5.94D-01 DXMaxT set to 1.78D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01181 0.01656 0.02126 0.02186 0.02418 Eigenvalues --- 0.03389 0.04493 0.04551 0.05101 0.05739 Eigenvalues --- 0.05997 0.06238 0.06677 0.07383 0.07872 Eigenvalues --- 0.07934 0.08030 0.08196 0.08974 0.09219 Eigenvalues --- 0.09729 0.10079 0.11062 0.14004 0.14939 Eigenvalues --- 0.15888 0.23355 0.28890 0.35798 0.36944 Eigenvalues --- 0.37193 0.37213 0.37220 0.37243 0.37367 Eigenvalues --- 0.39403 0.41512 0.42696 0.46882 0.47716 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.80262396D-02 EMin= 1.18094529D-02 Quartic linear search produced a step of -0.18464. Iteration 1 RMS(Cart)= 0.05104765 RMS(Int)= 0.00503400 Iteration 2 RMS(Cart)= 0.00386353 RMS(Int)= 0.00096167 Iteration 3 RMS(Cart)= 0.00001384 RMS(Int)= 0.00096154 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096154 Iteration 1 RMS(Cart)= 0.00022617 RMS(Int)= 0.00022557 Iteration 2 RMS(Cart)= 0.00011147 RMS(Int)= 0.00025213 Iteration 3 RMS(Cart)= 0.00005552 RMS(Int)= 0.00028203 Iteration 4 RMS(Cart)= 0.00002785 RMS(Int)= 0.00030006 Iteration 5 RMS(Cart)= 0.00001404 RMS(Int)= 0.00030979 Iteration 6 RMS(Cart)= 0.00000710 RMS(Int)= 0.00031485 Iteration 7 RMS(Cart)= 0.00000360 RMS(Int)= 0.00031745 Iteration 8 RMS(Cart)= 0.00000182 RMS(Int)= 0.00031878 Iteration 9 RMS(Cart)= 0.00000093 RMS(Int)= 0.00031945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03579 -0.00097 0.00201 -0.00456 -0.00256 2.03323 R2 2.63044 -0.01624 0.02591 -0.05466 -0.02919 2.60125 R3 2.73811 -0.05683 -0.03581 -0.14239 -0.17763 2.56048 R4 4.91190 -0.00167 -0.00795 0.13895 0.12789 5.03979 R5 4.56203 0.01055 -0.02663 0.18992 0.16293 4.72496 R6 2.00844 0.00752 0.00967 -0.00477 0.00505 2.01349 R7 1.98052 0.01565 0.01185 0.01179 0.02241 2.00293 R8 4.15741 -0.00389 0.00000 0.00000 -0.00001 4.15740 R9 2.02717 -0.00109 0.00002 -0.00128 -0.00126 2.02591 R10 2.02730 -0.00063 -0.00134 0.00194 0.00060 2.02790 R11 4.15739 -0.01290 0.00000 0.00000 0.00001 4.15740 R12 4.21327 0.02158 0.00485 0.25977 0.26281 4.47607 R13 4.88777 -0.00103 -0.02567 0.17315 0.14602 5.03379 R14 4.55017 0.00726 -0.01675 0.13781 0.12375 4.67392 R15 2.02771 -0.00016 0.00106 -0.00195 -0.00090 2.02682 R16 2.64760 -0.01497 0.00113 -0.00643 -0.00385 2.64374 R17 2.58042 0.00362 0.02631 -0.05678 -0.03002 2.55040 R18 2.02816 -0.00150 -0.00143 0.00097 -0.00047 2.02769 R19 2.02810 0.00088 0.00036 0.00205 0.00241 2.03051 R20 2.00858 0.00464 0.00956 -0.00931 0.00027 2.00885 R21 1.99854 0.00106 0.01153 -0.01016 0.00180 2.00035 A1 2.03093 0.00625 0.01023 0.02995 0.03970 2.07063 A2 2.08281 0.00112 -0.00225 0.01187 0.00787 2.09067 A3 1.90783 -0.00109 -0.00806 -0.01710 -0.02460 1.88323 A4 2.16347 -0.00766 -0.00742 -0.04948 -0.05699 2.10648 A5 1.71868 -0.00117 0.00512 -0.02185 -0.01528 1.70340 A6 2.06205 0.00325 0.00182 0.01724 0.01800 2.08004 A7 2.20215 -0.00522 -0.00092 -0.04296 -0.04555 2.15660 A8 1.71436 0.00375 -0.00103 0.01008 0.00806 1.72241 A9 2.01866 0.00168 -0.00154 0.02218 0.01758 2.03624 A10 1.46929 0.00482 -0.00685 0.04919 0.04260 1.51189 A11 1.54028 0.00242 -0.01153 0.07354 0.06354 1.60382 A12 2.09157 -0.00187 -0.00390 0.00761 0.00385 2.09543 A13 2.10186 -0.00269 0.00625 -0.01706 -0.01372 2.08814 A14 2.02285 0.01641 0.00725 0.07213 0.08047 2.10331 A15 2.05073 0.00187 -0.00344 -0.00987 -0.01366 2.03706 A16 1.73031 -0.00390 -0.00445 -0.02898 -0.03428 1.69603 A17 1.51036 -0.00259 -0.00249 -0.01249 -0.01598 1.49438 A18 1.70288 -0.00443 0.00322 0.00054 0.00115 1.70403 A19 1.42753 -0.00457 -0.00235 0.00027 -0.00115 1.42638 A20 2.11195 -0.00298 -0.00985 0.00333 -0.00716 2.10479 A21 2.11542 -0.00019 -0.01021 -0.00050 -0.01128 2.10414 A22 2.03617 0.00257 0.01997 -0.00828 0.01246 2.04863 A23 1.68440 -0.00104 -0.00963 0.03529 0.02490 1.70930 A24 1.61161 0.00234 0.00442 0.02105 0.02600 1.63761 A25 1.77034 -0.00029 0.00056 -0.01986 -0.01917 1.75117 A26 2.08605 -0.00150 -0.00866 0.00048 -0.00859 2.07746 A27 2.10784 0.00145 0.01315 -0.01282 0.00028 2.10812 A28 2.01700 -0.00038 -0.00287 -0.00227 -0.00515 2.01185 A29 1.52265 -0.00276 -0.01055 -0.00241 -0.01395 1.50869 A30 1.18915 0.00593 -0.00964 0.03162 0.02287 1.21202 A31 1.94663 0.00353 -0.00684 0.08279 0.07735 2.02398 A32 1.84052 -0.01152 -0.01394 -0.04611 -0.05939 1.78113 A33 1.47247 0.00058 -0.01201 0.01877 0.00659 1.47906 A34 2.07162 0.00014 -0.00777 0.00522 -0.00236 2.06926 A35 2.19357 -0.00137 0.00638 -0.01469 -0.00870 2.18486 A36 2.01745 0.00144 -0.00150 0.01339 0.00987 2.02732 D1 -3.13539 -0.00843 0.01699 -0.05054 -0.03369 3.11410 D2 0.03497 0.00427 -0.00646 0.10440 0.09658 0.13155 D3 -1.60339 -0.00054 0.00881 0.01305 0.02221 -1.58118 D4 -0.11219 -0.01112 0.02342 -0.12478 -0.10334 -0.21554 D5 3.05817 0.00158 -0.00003 0.03016 0.02693 3.08510 D6 1.41981 -0.00323 0.01524 -0.06119 -0.04745 1.37237 D7 -1.10121 -0.00787 0.01516 -0.07222 -0.05683 -1.15804 D8 2.06915 0.00483 -0.00829 0.08273 0.07345 2.14259 D9 0.43079 0.00002 0.00699 -0.00863 -0.00093 0.42986 D10 -2.87975 0.00129 -0.01029 -0.02883 -0.03854 -2.91829 D11 -0.04197 -0.00859 -0.01491 -0.10376 -0.11936 -0.16132 D12 1.63014 -0.00543 -0.00944 -0.06662 -0.07703 1.55311 D13 0.38354 0.00376 -0.01747 0.04651 0.02995 0.41349 D14 -3.06186 -0.00613 -0.02208 -0.02842 -0.05087 -3.11273 D15 -1.38975 -0.00296 -0.01662 0.00872 -0.00854 -1.39829 D16 2.15485 0.00346 -0.00041 0.01837 0.01752 2.17237 D17 0.01681 0.00375 -0.00093 0.02118 0.02039 0.03719 D18 -1.90303 0.00153 0.00085 0.02111 0.02141 -1.88163 D19 0.02789 -0.00259 -0.01120 0.00227 -0.01013 0.01776 D20 -2.11015 -0.00229 -0.01172 0.00509 -0.00727 -2.11741 D21 2.25320 -0.00451 -0.00994 0.00501 -0.00625 2.24695 D22 -0.99148 -0.00135 0.00550 -0.00963 -0.00464 -0.99612 D23 1.10410 -0.00262 -0.00372 -0.00187 -0.00539 1.09871 D24 3.14044 -0.00248 -0.00548 -0.00194 -0.00741 3.13304 D25 1.06225 0.00232 0.00674 0.01281 0.01882 1.08107 D26 -3.12535 0.00105 -0.00248 0.02057 0.01807 -3.10728 D27 -1.08901 0.00119 -0.00423 0.02050 0.01605 -1.07296 D28 3.08708 0.00330 0.00795 0.02164 0.02920 3.11628 D29 -1.10053 0.00203 -0.00127 0.02939 0.02845 -1.07207 D30 0.93582 0.00217 -0.00302 0.02933 0.02643 0.96225 D31 -1.04852 -0.00081 -0.00179 -0.00170 -0.00339 -1.05191 D32 -3.11236 -0.00069 0.00821 -0.01033 -0.00108 -3.11344 D33 -3.13501 -0.00066 0.00208 0.01551 0.01845 -3.11656 D34 1.08434 -0.00054 0.01207 0.00688 0.02075 1.10509 D35 -1.67193 0.00151 0.00386 0.02524 0.02888 -1.64305 D36 2.92843 -0.00034 0.00536 -0.01989 -0.01416 2.91427 D37 0.20370 0.00092 0.00161 0.02070 0.02235 0.22604 D38 1.26046 -0.00165 0.00207 -0.00347 -0.00183 1.25864 D39 -0.42236 -0.00350 0.00357 -0.04861 -0.04487 -0.46723 D40 3.13609 -0.00223 -0.00018 -0.00801 -0.00836 3.12773 D41 2.05307 -0.00384 -0.00351 -0.00723 -0.01059 2.04248 D42 1.54945 0.00709 0.00394 0.02910 0.03412 1.58357 D43 -3.12772 0.00139 -0.01878 0.02705 0.00845 -3.11927 D44 0.05125 -0.00580 0.01190 -0.10578 -0.09498 -0.04373 D45 -0.87888 -0.00032 -0.00176 0.02106 0.01958 -0.85930 D46 -1.38250 0.01061 0.00568 0.05738 0.06429 -1.31821 D47 0.22352 0.00491 -0.01703 0.05533 0.03862 0.26214 D48 -2.88070 -0.00228 0.01365 -0.07749 -0.06481 -2.94551 Item Value Threshold Converged? Maximum Force 0.056319 0.000450 NO RMS Force 0.007727 0.000300 NO Maximum Displacement 0.253966 0.001800 NO RMS Displacement 0.053499 0.001200 NO Predicted change in Energy=-1.975200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.319561 0.269767 0.629383 2 1 0 -2.388432 0.210836 0.737504 3 6 0 -0.740312 1.507641 0.465213 4 6 0 -0.598842 -0.861753 0.439371 5 1 0 0.319626 1.578345 0.382710 6 1 0 -1.272504 2.419992 0.553432 7 1 0 0.468724 -0.840892 0.535249 8 1 0 -1.074181 -1.817939 0.545875 9 6 0 -0.064840 0.439381 -1.994387 10 1 0 0.994592 0.477845 -2.157105 11 6 0 -0.787844 1.607985 -1.731984 12 6 0 -0.680089 -0.737871 -1.755635 13 1 0 -1.859316 1.579618 -1.781825 14 1 0 -0.346722 2.574872 -1.890375 15 1 0 -1.734333 -0.741868 -1.619229 16 1 0 -0.204844 -1.683687 -1.746865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075941 0.000000 3 C 1.376522 2.114744 0.000000 4 C 1.354945 2.107596 2.373754 0.000000 5 H 2.111908 3.054429 1.065493 2.607848 0.000000 6 H 2.152081 2.481843 1.059904 3.352116 1.808976 7 H 2.107223 3.051291 2.642401 1.072066 2.428622 8 H 2.103735 2.424851 3.343271 1.073119 3.674788 9 C 2.913291 3.593681 2.765334 2.810923 2.663765 10 H 3.628100 4.460370 3.308613 3.327948 2.849094 11 C 2.765792 3.257649 2.200000 3.293950 2.387320 12 C 2.666940 3.167684 3.158816 2.200000 3.307085 13 H 2.796600 2.915570 2.511281 3.533101 3.071319 14 H 3.550930 4.082033 2.615853 4.159527 2.569825 15 H 2.500340 2.624821 3.223859 2.354049 3.689159 16 H 3.271869 3.811740 3.919769 2.368636 3.930777 6 7 8 9 10 6 H 0.000000 7 H 3.696698 0.000000 8 H 4.242576 1.826278 0.000000 9 C 3.445672 2.884935 3.545025 0.000000 10 H 4.032205 3.043743 4.105673 1.072544 0.000000 11 C 2.473333 3.565993 4.124026 1.399009 2.152910 12 C 3.956621 2.564866 2.572704 1.349614 2.108008 13 H 2.550295 4.080132 4.192615 2.136696 3.082131 14 H 2.617872 4.268026 5.075559 2.156524 2.503555 15 H 3.864079 3.083025 2.506273 2.079255 3.037110 16 H 4.824049 2.524290 2.455693 2.142029 2.505826 11 12 13 14 15 11 C 0.000000 12 C 2.348449 0.000000 13 H 1.073006 2.600388 0.000000 14 H 1.074498 3.332200 1.813905 0.000000 15 H 2.535817 1.063039 2.330527 3.605516 0.000000 16 H 3.342935 1.058538 3.658915 4.263337 1.800736 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 -1.344886 0.360359 -0.322557 2 1 0 -1.670272 0.470054 -1.342232 3 6 0 -0.689904 1.411795 0.277689 4 6 0 -1.386299 -0.857496 0.269888 5 1 0 -0.386327 1.321942 1.295060 6 1 0 -0.586689 2.368427 -0.166829 7 1 0 -1.262706 -0.942754 1.331387 8 1 0 -1.878754 -1.672189 -0.225437 9 6 0 1.388490 -0.411684 0.325417 10 1 0 1.756319 -0.555729 1.322565 11 6 0 1.373909 0.862987 -0.250975 12 6 0 0.676398 -1.379153 -0.289714 13 1 0 1.204422 0.955238 -1.306487 14 1 0 1.911342 1.676743 0.200147 15 1 0 0.344893 -1.210895 -1.285628 16 1 0 0.461520 -2.331682 0.118965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7373570 3.7188505 2.4145799 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 230.6314515243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.600809102 A.U. after 15 cycles Convg = 0.2301D-08 -V/T = 2.0010 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 -0.005907660 0.015522931 0.021653611 2 1 0.000261540 -0.000899456 -0.000780137 3 6 0.001457665 0.003273174 -0.040558693 4 6 0.000787309 -0.009833331 -0.003769321 5 1 0.005795067 0.003035946 0.013454279 6 1 -0.005107917 0.007076354 0.011100907 7 1 0.000057396 -0.001647751 -0.001716456 8 1 0.002500651 -0.002089284 0.000442366 9 6 -0.005566919 0.019653929 -0.006816761 10 1 0.001008768 0.001803615 0.000661487 11 6 0.009053719 -0.003734553 0.012500633 12 6 -0.002991165 -0.017606160 0.025491285 13 1 0.000757664 0.000554421 -0.002359117 14 1 -0.000075746 -0.000107911 -0.000098378 15 1 -0.007405947 -0.005449807 -0.012678155 16 1 0.005375577 -0.009552118 -0.016527551 ------------------------------------------------------------------- Cartesian Forces: Max 0.040558693 RMS 0.010497718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021701800 RMS 0.004333589 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.86D-02 DEPred=-1.98D-02 R= 9.42D-01 SS= 1.41D+00 RLast= 5.53D-01 DXNew= 2.9981D+00 1.6592D+00 Trust test= 9.42D-01 RLast= 5.53D-01 DXMaxT set to 1.78D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01122 0.01557 0.01944 0.02174 0.02331 Eigenvalues --- 0.03270 0.04381 0.04566 0.05319 0.05799 Eigenvalues --- 0.05986 0.06227 0.06708 0.07461 0.07848 Eigenvalues --- 0.07906 0.08160 0.08366 0.09111 0.09406 Eigenvalues --- 0.09723 0.10084 0.10773 0.13725 0.15052 Eigenvalues --- 0.16087 0.22346 0.33324 0.36934 0.37063 Eigenvalues --- 0.37193 0.37212 0.37223 0.37244 0.39149 Eigenvalues --- 0.39588 0.41295 0.42263 0.45895 0.52346 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39090338D-02 EMin= 1.12214048D-02 Quartic linear search produced a step of 0.16846. Iteration 1 RMS(Cart)= 0.03883422 RMS(Int)= 0.00459796 Iteration 2 RMS(Cart)= 0.00350256 RMS(Int)= 0.00146526 Iteration 3 RMS(Cart)= 0.00000848 RMS(Int)= 0.00146522 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146522 Iteration 1 RMS(Cart)= 0.00003916 RMS(Int)= 0.00004072 Iteration 2 RMS(Cart)= 0.00001959 RMS(Int)= 0.00004553 Iteration 3 RMS(Cart)= 0.00000980 RMS(Int)= 0.00005091 Iteration 4 RMS(Cart)= 0.00000490 RMS(Int)= 0.00005412 Iteration 5 RMS(Cart)= 0.00000245 RMS(Int)= 0.00005583 Iteration 6 RMS(Cart)= 0.00000123 RMS(Int)= 0.00005671 Iteration 7 RMS(Cart)= 0.00000061 RMS(Int)= 0.00005715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03323 -0.00029 -0.00043 0.00223 0.00180 2.03503 R2 2.60125 0.01103 -0.00492 0.04805 0.04273 2.64398 R3 2.56048 0.01702 -0.02992 0.04926 0.01929 2.57976 R4 5.03979 0.00172 0.02154 0.09025 0.11118 5.15097 R5 4.72496 0.00870 0.02745 0.21507 0.24221 4.96716 R6 2.01349 0.00473 0.00085 0.01446 0.01535 2.02884 R7 2.00293 0.00902 0.00377 0.00777 0.01117 2.01410 R8 4.15740 -0.01132 0.00000 0.00000 0.00000 4.15740 R9 2.02591 -0.00013 -0.00021 -0.00032 -0.00053 2.02538 R10 2.02790 0.00080 0.00010 -0.00071 -0.00061 2.02729 R11 4.15740 -0.00613 0.00000 0.00000 0.00000 4.15740 R12 4.47607 0.00693 0.04427 0.18609 0.23002 4.70609 R13 5.03379 0.00191 0.02460 0.15524 0.17961 5.21339 R14 4.67392 0.00122 0.02085 0.10538 0.12696 4.80088 R15 2.02682 0.00096 -0.00015 0.00235 0.00219 2.02901 R16 2.64374 -0.00497 -0.00065 -0.02226 -0.02221 2.62153 R17 2.55040 0.02170 -0.00506 0.04176 0.03710 2.58750 R18 2.02769 -0.00066 -0.00008 -0.00239 -0.00247 2.02522 R19 2.03051 -0.00011 0.00041 -0.00011 0.00030 2.03080 R20 2.00885 0.00530 0.00005 0.02081 0.02089 2.02975 R21 2.00035 0.00802 0.00030 0.03440 0.03542 2.03577 A1 2.07063 0.00055 0.00669 -0.01442 -0.00766 2.06297 A2 2.09067 -0.00251 0.00133 -0.01798 -0.01686 2.07382 A3 1.88323 -0.00085 -0.00414 0.01222 0.00788 1.89111 A4 2.10648 0.00179 -0.00960 0.02592 0.01478 2.12126 A5 1.70340 0.00229 -0.00257 -0.00659 -0.00861 1.69479 A6 2.08004 -0.00075 0.00303 -0.00945 -0.01037 2.06967 A7 2.15660 -0.00086 -0.00767 -0.00317 -0.01500 2.14160 A8 1.72241 0.00055 0.00136 0.02315 0.02322 1.74563 A9 2.03624 0.00030 0.00296 -0.00809 -0.01162 2.02462 A10 1.51189 0.00397 0.00718 0.05422 0.06203 1.57393 A11 1.60382 0.00411 0.01070 0.05718 0.06914 1.67296 A12 2.09543 -0.00209 0.00065 -0.02246 -0.02114 2.07428 A13 2.08814 0.00429 -0.00231 0.02600 0.02231 2.11045 A14 2.10331 0.00030 0.01356 0.02271 0.03424 2.13755 A15 2.03706 -0.00185 -0.00230 -0.01039 -0.01293 2.02413 A16 1.69603 0.00006 -0.00577 -0.00454 -0.01072 1.68532 A17 1.49438 -0.00088 -0.00269 -0.00670 -0.00897 1.48541 A18 1.70403 0.00037 0.00019 -0.00723 -0.00844 1.69559 A19 1.42638 -0.00087 -0.00019 -0.00075 0.00001 1.42640 A20 2.10479 -0.00414 -0.00121 -0.02784 -0.02899 2.07580 A21 2.10414 -0.00097 -0.00190 -0.03150 -0.03343 2.07071 A22 2.04863 0.00514 0.00210 0.05785 0.05989 2.10852 A23 1.70930 0.00212 0.00419 0.01099 0.01476 1.72406 A24 1.63761 0.00073 0.00438 0.01840 0.02295 1.66055 A25 1.75117 -0.00092 -0.00323 -0.00709 -0.01011 1.74106 A26 2.07746 -0.00197 -0.00145 -0.01690 -0.01874 2.05872 A27 2.10812 0.00118 0.00005 0.01980 0.01988 2.12800 A28 2.01185 -0.00012 -0.00087 -0.01322 -0.01412 1.99773 A29 1.50869 -0.00632 -0.00235 -0.02668 -0.02916 1.47953 A30 1.21202 0.00342 0.00385 0.06541 0.06876 1.28078 A31 2.02398 0.00898 0.01303 0.09473 0.10804 2.13203 A32 1.78113 -0.00259 -0.01001 -0.00467 -0.01538 1.76575 A33 1.47906 0.00371 0.00111 0.05145 0.05262 1.53167 A34 2.06926 -0.00143 -0.00040 -0.01925 -0.02178 2.04748 A35 2.18486 0.00065 -0.00147 -0.00034 -0.00499 2.17988 A36 2.02732 0.00040 0.00166 0.01078 0.00331 2.03062 D1 3.11410 -0.00575 -0.00568 -0.09994 -0.10483 3.00927 D2 0.13155 0.00423 0.01627 0.05955 0.07491 0.20646 D3 -1.58118 -0.00097 0.00374 -0.02577 -0.02192 -1.60309 D4 -0.21554 -0.00703 -0.01741 -0.14117 -0.15870 -0.37424 D5 3.08510 0.00295 0.00454 0.01832 0.02104 3.10614 D6 1.37237 -0.00225 -0.00799 -0.06700 -0.07578 1.29659 D7 -1.15804 -0.00503 -0.00957 -0.09540 -0.10406 -1.26210 D8 2.14259 0.00495 0.01237 0.06409 0.07568 2.21827 D9 0.42986 -0.00025 -0.00016 -0.02123 -0.02114 0.40872 D10 -2.91829 -0.00190 -0.00649 0.02078 0.01414 -2.90415 D11 -0.16132 -0.00130 -0.02011 -0.00161 -0.02198 -0.18331 D12 1.55311 0.00065 -0.01298 0.03001 0.01776 1.57088 D13 0.41349 -0.00095 0.00505 0.06203 0.06732 0.48081 D14 -3.11273 -0.00034 -0.00857 0.03964 0.03120 -3.08153 D15 -1.39829 0.00160 -0.00144 0.07125 0.07094 -1.32735 D16 2.17237 -0.00016 0.00295 -0.01352 -0.01083 2.16154 D17 0.03719 -0.00056 0.00343 0.01534 0.02052 0.05772 D18 -1.88163 -0.00032 0.00361 -0.00082 0.00088 -1.88075 D19 0.01776 -0.00155 -0.00171 0.00114 -0.00110 0.01666 D20 -2.11741 -0.00194 -0.00122 0.03000 0.03025 -2.08716 D21 2.24695 -0.00170 -0.00105 0.01384 0.01061 2.25756 D22 -0.99612 0.00226 -0.00078 0.04869 0.04804 -0.94807 D23 1.09871 0.00072 -0.00091 0.03683 0.03630 1.13501 D24 3.13304 0.00061 -0.00125 0.02640 0.02539 -3.12476 D25 1.08107 0.00207 0.00317 0.04723 0.04962 1.13069 D26 -3.10728 0.00054 0.00304 0.03537 0.03787 -3.06941 D27 -1.07296 0.00043 0.00270 0.02494 0.02696 -1.04600 D28 3.11628 0.00220 0.00492 0.03670 0.04195 -3.12496 D29 -1.07207 0.00066 0.00479 0.02484 0.03020 -1.04187 D30 0.96225 0.00056 0.00445 0.01441 0.01930 0.98154 D31 -1.05191 -0.00235 -0.00057 -0.03452 -0.03582 -1.08772 D32 -3.11344 -0.00158 -0.00018 -0.02472 -0.02344 -3.13688 D33 -3.11656 -0.00053 0.00311 -0.02125 -0.01854 -3.13510 D34 1.10509 0.00024 0.00350 -0.01145 -0.00616 1.09893 D35 -1.64305 -0.00006 0.00486 -0.00613 -0.00170 -1.64474 D36 2.91427 -0.00169 -0.00239 -0.03015 -0.03235 2.88192 D37 0.22604 0.00063 0.00376 -0.00087 0.00287 0.22891 D38 1.25864 -0.00002 -0.00031 -0.01702 -0.01788 1.24076 D39 -0.46723 -0.00166 -0.00756 -0.04103 -0.04854 -0.51577 D40 3.12773 0.00067 -0.00141 -0.01175 -0.01331 3.11442 D41 2.04248 0.00156 -0.00178 -0.00335 -0.00540 2.03709 D42 1.58357 -0.00049 0.00575 0.01078 0.01689 1.60046 D43 -3.11927 0.00208 0.00142 0.06367 0.06447 -3.05480 D44 -0.04373 -0.00513 -0.01600 -0.10255 -0.11831 -0.16204 D45 -0.85930 0.00198 0.00330 0.00701 0.01015 -0.84915 D46 -1.31821 -0.00007 0.01083 0.02114 0.03244 -1.28577 D47 0.26214 0.00250 0.00651 0.07402 0.08002 0.34216 D48 -2.94551 -0.00471 -0.01092 -0.09219 -0.10276 -3.04827 Item Value Threshold Converged? Maximum Force 0.022227 0.000450 NO RMS Force 0.004059 0.000300 NO Maximum Displacement 0.195830 0.001800 NO RMS Displacement 0.040809 0.001200 NO Predicted change in Energy=-9.971322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313109 0.284704 0.670790 2 1 0 -2.380286 0.220321 0.799977 3 6 0 -0.747806 1.546783 0.458273 4 6 0 -0.607513 -0.861429 0.442417 5 1 0 0.322082 1.635932 0.451911 6 1 0 -1.291325 2.452540 0.600238 7 1 0 0.460225 -0.837969 0.532442 8 1 0 -1.067578 -1.823888 0.556035 9 6 0 -0.090916 0.431501 -1.995496 10 1 0 0.970274 0.468771 -2.154653 11 6 0 -0.773239 1.612153 -1.740609 12 6 0 -0.676310 -0.782730 -1.755098 13 1 0 -1.841602 1.603183 -1.824629 14 1 0 -0.322454 2.574683 -1.899390 15 1 0 -1.747524 -0.807242 -1.680381 16 1 0 -0.181798 -1.735041 -1.850494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076894 0.000000 3 C 1.399134 2.131022 0.000000 4 C 1.365152 2.107310 2.412348 0.000000 5 H 2.132505 3.070488 1.073615 2.664780 0.000000 6 H 2.169094 2.491693 1.065815 3.387462 1.814368 7 H 2.103390 3.043034 2.674301 1.071783 2.479064 8 H 2.125938 2.441618 3.387217 1.072798 3.729927 9 C 2.936731 3.619459 2.774228 2.807483 2.758808 10 H 3.637423 4.474127 3.307762 3.317169 2.928582 11 C 2.805072 3.312759 2.200001 3.303283 2.451007 12 C 2.725776 3.230797 3.214149 2.199999 3.423098 13 H 2.871377 3.015135 2.532037 3.568863 3.140897 14 H 3.582071 4.130893 2.606929 4.167995 2.612526 15 H 2.628510 2.758341 3.333873 2.410152 3.846952 16 H 3.422879 3.960023 4.052300 2.490355 4.113201 6 7 8 9 10 6 H 0.000000 7 H 3.728267 0.000000 8 H 4.282505 1.818454 0.000000 9 C 3.501917 2.881975 3.542733 0.000000 10 H 4.079166 3.031204 4.093526 1.073706 0.000000 11 C 2.540518 3.562484 4.143379 1.387254 2.125698 12 C 4.048805 2.554917 2.564846 1.369246 2.106452 13 H 2.627583 4.100416 4.243994 2.113513 3.049993 14 H 2.683612 4.262932 5.092323 2.157795 2.484185 15 H 4.004438 3.125970 2.549010 2.092399 3.039666 16 H 4.977245 2.625893 2.565908 2.173289 2.505307 11 12 13 14 15 11 C 0.000000 12 C 2.396888 0.000000 13 H 1.071700 2.656185 0.000000 14 H 1.074655 3.379092 1.804775 0.000000 15 H 2.608895 1.074096 2.416569 3.676440 0.000000 16 H 3.400821 1.077283 3.728184 4.312296 1.827908 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 -1.399117 0.270919 -0.314085 2 1 0 -1.748616 0.343359 -1.330108 3 6 0 -0.783196 1.391069 0.254671 4 6 0 -1.316576 -0.961540 0.267182 5 1 0 -0.543986 1.369813 1.301082 6 1 0 -0.809028 2.355044 -0.199253 7 1 0 -1.185131 -1.024746 1.328995 8 1 0 -1.745961 -1.823709 -0.205249 9 6 0 1.412433 -0.303780 0.309851 10 1 0 1.782746 -0.408610 1.312210 11 6 0 1.317557 0.965763 -0.241267 12 6 0 0.777480 -1.369309 -0.270079 13 1 0 1.183746 1.044422 -1.301667 14 1 0 1.788050 1.818833 0.212373 15 1 0 0.488499 -1.269975 -1.299790 16 1 0 0.738203 -2.363153 0.143767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6060350 3.6842668 2.3538093 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 228.5235774269 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.610523439 A.U. after 14 cycles Convg = 0.3195D-08 -V/T = 2.0020 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 -0.002612401 0.022155643 0.007607157 2 1 0.000519112 0.000466687 -0.001075715 3 6 0.001398573 -0.014758727 -0.025618956 4 6 0.003910567 -0.000887149 -0.006260566 5 1 -0.000749026 0.001923778 0.006612245 6 1 -0.003910033 0.002612996 0.006303579 7 1 0.001238705 -0.002437096 -0.002905411 8 1 0.000057692 -0.000454637 0.001817654 9 6 0.007147553 -0.000291602 -0.004530931 10 1 0.001786087 0.000973148 0.000375834 11 6 -0.003415528 -0.003344618 0.015443132 12 6 -0.006710206 -0.005246448 0.017943376 13 1 -0.001790696 0.001549080 0.001156797 14 1 0.002284627 -0.002075014 -0.000728027 15 1 0.000829152 -0.005909518 -0.007774457 16 1 0.000015822 0.005723477 -0.008365710 ------------------------------------------------------------------- Cartesian Forces: Max 0.025618956 RMS 0.007310795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012254243 RMS 0.002748765 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -9.71D-03 DEPred=-9.97D-03 R= 9.74D-01 SS= 1.41D+00 RLast= 5.94D-01 DXNew= 2.9981D+00 1.7815D+00 Trust test= 9.74D-01 RLast= 5.94D-01 DXMaxT set to 1.78D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01119 0.01622 0.01725 0.02143 0.02327 Eigenvalues --- 0.03024 0.04238 0.04579 0.05374 0.05849 Eigenvalues --- 0.05943 0.06139 0.06598 0.07296 0.07758 Eigenvalues --- 0.07872 0.08237 0.08398 0.09129 0.09607 Eigenvalues --- 0.09647 0.10171 0.10383 0.14258 0.15481 Eigenvalues --- 0.16669 0.22800 0.33685 0.36871 0.37080 Eigenvalues --- 0.37201 0.37211 0.37231 0.37252 0.38365 Eigenvalues --- 0.40312 0.41471 0.42213 0.44361 0.54304 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.77969046D-03 EMin= 1.11928277D-02 Quartic linear search produced a step of 0.46984. Iteration 1 RMS(Cart)= 0.03957803 RMS(Int)= 0.00302924 Iteration 2 RMS(Cart)= 0.00192824 RMS(Int)= 0.00194576 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00194576 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00194576 Iteration 1 RMS(Cart)= 0.00007724 RMS(Int)= 0.00005911 Iteration 2 RMS(Cart)= 0.00003356 RMS(Int)= 0.00006597 Iteration 3 RMS(Cart)= 0.00001491 RMS(Int)= 0.00007290 Iteration 4 RMS(Cart)= 0.00000677 RMS(Int)= 0.00007669 Iteration 5 RMS(Cart)= 0.00000314 RMS(Int)= 0.00007857 Iteration 6 RMS(Cart)= 0.00000148 RMS(Int)= 0.00007948 Iteration 7 RMS(Cart)= 0.00000070 RMS(Int)= 0.00007992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03503 -0.00067 0.00085 -0.00243 -0.00159 2.03345 R2 2.64398 -0.01225 0.02008 -0.04349 -0.02360 2.62038 R3 2.57976 0.00753 0.00906 0.01632 0.02488 2.60465 R4 5.15097 0.00108 0.05224 0.04751 0.10070 5.25167 R5 4.96716 0.00441 0.11380 0.11368 0.22640 5.19357 R6 2.02884 -0.00066 0.00721 -0.00626 0.00117 2.03001 R7 2.01410 0.00569 0.00525 0.00958 0.01452 2.02862 R8 4.15740 -0.01154 0.00000 0.00000 0.00000 4.15740 R9 2.02538 0.00094 -0.00025 0.00316 0.00291 2.02828 R10 2.02729 0.00058 -0.00028 0.00239 0.00211 2.02940 R11 4.15740 -0.00620 0.00000 0.00000 0.00000 4.15740 R12 4.70609 0.00154 0.10807 0.09454 0.20081 4.90690 R13 5.21339 0.00019 0.08439 0.10380 0.18728 5.40067 R14 4.80088 -0.00126 0.05965 0.08487 0.14506 4.94594 R15 2.02901 0.00174 0.00103 0.00481 0.00584 2.03485 R16 2.62153 0.00078 -0.01044 0.01033 0.00074 2.62227 R17 2.58750 0.00158 0.01743 -0.00702 0.01059 2.59809 R18 2.02522 0.00168 -0.00116 0.00564 0.00448 2.02970 R19 2.03080 -0.00079 0.00014 -0.00139 -0.00125 2.02955 R20 2.02975 -0.00173 0.00982 -0.00995 0.00005 2.02980 R21 2.03577 -0.00499 0.01664 -0.03195 -0.01384 2.02193 A1 2.06297 -0.00002 -0.00360 0.00974 0.00623 2.06920 A2 2.07382 0.00051 -0.00792 0.00926 0.00062 2.07444 A3 1.89111 -0.00005 0.00370 -0.00831 -0.00492 1.88619 A4 2.12126 -0.00057 0.00694 -0.02245 -0.01630 2.10496 A5 1.69479 0.00190 -0.00405 0.00180 -0.00222 1.69257 A6 2.06967 0.00079 -0.00487 0.00668 -0.00282 2.06685 A7 2.14160 -0.00282 -0.00705 -0.03370 -0.04562 2.09598 A8 1.74563 -0.00001 0.01091 -0.00131 0.00901 1.75464 A9 2.02462 0.00028 -0.00546 0.00193 -0.01316 2.01146 A10 1.57393 0.00197 0.02914 0.03519 0.06479 1.63872 A11 1.67296 0.00365 0.03248 0.04611 0.08044 1.75340 A12 2.07428 0.00184 -0.00993 0.02090 0.01211 2.08639 A13 2.11045 -0.00072 0.01048 -0.01038 -0.00125 2.10921 A14 2.13755 -0.00046 0.01609 0.00015 0.01429 2.15184 A15 2.02413 -0.00093 -0.00607 -0.01176 -0.01800 2.00614 A16 1.68532 -0.00091 -0.00503 -0.02333 -0.02910 1.65622 A17 1.48541 -0.00128 -0.00422 -0.02357 -0.02731 1.45810 A18 1.69559 -0.00054 -0.00396 0.00713 0.00208 1.69767 A19 1.42640 0.00089 0.00001 0.02148 0.02246 1.44886 A20 2.07580 0.00061 -0.01362 0.00408 -0.00952 2.06628 A21 2.07071 0.00277 -0.01571 0.01576 0.00006 2.07077 A22 2.10852 -0.00350 0.02814 -0.02133 0.00671 2.11523 A23 1.72406 0.00341 0.00694 0.01624 0.02315 1.74721 A24 1.66055 -0.00166 0.01078 -0.01774 -0.00732 1.65323 A25 1.74106 -0.00094 -0.00475 -0.00234 -0.00687 1.73419 A26 2.05872 0.00151 -0.00881 0.03113 0.02214 2.08086 A27 2.12800 -0.00267 0.00934 -0.03682 -0.02743 2.10056 A28 1.99773 0.00076 -0.00664 0.00787 0.00122 1.99894 A29 1.47953 -0.00266 -0.01370 -0.00296 -0.01678 1.46275 A30 1.28078 0.00179 0.03231 0.03524 0.06644 1.34722 A31 2.13203 0.00679 0.05076 0.05826 0.11095 2.24298 A32 1.76575 -0.00281 -0.00722 -0.01902 -0.02693 1.73883 A33 1.53167 0.00242 0.02472 0.02939 0.05388 1.58556 A34 2.04748 0.00194 -0.01023 0.04196 0.02965 2.07713 A35 2.17988 -0.00335 -0.00234 -0.04790 -0.05353 2.12635 A36 2.03062 0.00032 0.00155 -0.01045 -0.02127 2.00935 D1 3.00927 -0.00363 -0.04925 -0.04124 -0.08954 2.91973 D2 0.20646 0.00240 0.03519 0.04512 0.07880 0.28526 D3 -1.60309 -0.00115 -0.01030 0.00047 -0.00947 -1.61256 D4 -0.37424 -0.00392 -0.07456 -0.05611 -0.13025 -0.50449 D5 3.10614 0.00211 0.00988 0.03025 0.03809 -3.13896 D6 1.29659 -0.00145 -0.03561 -0.01440 -0.05018 1.24641 D7 -1.26210 -0.00246 -0.04889 -0.04624 -0.09448 -1.35658 D8 2.21827 0.00357 0.03556 0.04012 0.07386 2.29213 D9 0.40872 0.00001 -0.00993 -0.00453 -0.01441 0.39431 D10 -2.90415 -0.00179 0.00664 -0.03754 -0.03075 -2.93490 D11 -0.18331 -0.00149 -0.01033 -0.04352 -0.05384 -0.23715 D12 1.57088 -0.00113 0.00835 -0.02142 -0.01264 1.55823 D13 0.48081 -0.00142 0.03163 -0.02261 0.00934 0.49015 D14 -3.08153 -0.00112 0.01466 -0.02860 -0.01376 -3.09528 D15 -1.32735 -0.00077 0.03333 -0.00649 0.02744 -1.29990 D16 2.16154 0.00225 -0.00509 0.01867 0.01350 2.17504 D17 0.05772 -0.00041 0.00964 -0.01793 -0.00612 0.05160 D18 -1.88075 -0.00126 0.00041 -0.02073 -0.02348 -1.90423 D19 0.01666 0.00139 -0.00052 0.00997 0.00939 0.02605 D20 -2.08716 -0.00127 0.01421 -0.02663 -0.01023 -2.09739 D21 2.25756 -0.00213 0.00499 -0.02942 -0.02759 2.22997 D22 -0.94807 -0.00200 0.02257 -0.01053 0.01225 -0.93582 D23 1.13501 -0.00018 0.01705 0.02057 0.03788 1.17289 D24 -3.12476 0.00005 0.01193 0.02408 0.03623 -3.08852 D25 1.13069 -0.00080 0.02331 0.00333 0.02545 1.15614 D26 -3.06941 0.00103 0.01779 0.03443 0.05108 -3.01834 D27 -1.04600 0.00125 0.01267 0.03794 0.04943 -0.99656 D28 -3.12496 -0.00009 0.01971 0.01183 0.03247 -3.09249 D29 -1.04187 0.00173 0.01419 0.04293 0.05809 -0.98378 D30 0.98154 0.00195 0.00907 0.04644 0.05645 1.03799 D31 -1.08772 -0.00020 -0.01683 0.01016 -0.00756 -1.09528 D32 -3.13688 -0.00251 -0.01101 -0.03751 -0.04641 3.09989 D33 -3.13510 0.00104 -0.00871 0.02553 0.01607 -3.11902 D34 1.09893 -0.00127 -0.00289 -0.02214 -0.02278 1.07615 D35 -1.64474 0.00063 -0.00080 0.00864 0.00786 -1.63688 D36 2.88192 0.00023 -0.01520 0.01200 -0.00325 2.87867 D37 0.22891 0.00091 0.00135 0.00402 0.00536 0.23428 D38 1.24076 0.00050 -0.00840 0.00437 -0.00420 1.23656 D39 -0.51577 0.00010 -0.02280 0.00773 -0.01531 -0.53108 D40 3.11442 0.00078 -0.00626 -0.00025 -0.00670 3.10772 D41 2.03709 0.00185 -0.00253 -0.00066 -0.00345 2.03363 D42 1.60046 0.00003 0.00793 -0.00733 0.00111 1.60157 D43 -3.05480 0.00177 0.03029 0.02590 0.05540 -2.99940 D44 -0.16204 -0.00341 -0.05559 -0.05409 -0.10918 -0.27122 D45 -0.84915 0.00229 0.00477 0.00526 0.01001 -0.83914 D46 -1.28577 0.00047 0.01524 -0.00141 0.01458 -1.27120 D47 0.34216 0.00221 0.03760 0.03182 0.06886 0.41102 D48 -3.04827 -0.00297 -0.04828 -0.04818 -0.09571 3.13920 Item Value Threshold Converged? Maximum Force 0.012753 0.000450 NO RMS Force 0.002224 0.000300 NO Maximum Displacement 0.201652 0.001800 NO RMS Displacement 0.040612 0.001200 NO Predicted change in Energy=-4.068224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318102 0.319196 0.698070 2 1 0 -2.383435 0.250013 0.832871 3 6 0 -0.759938 1.565568 0.457671 4 6 0 -0.604244 -0.831113 0.439298 5 1 0 0.306776 1.670462 0.529039 6 1 0 -1.322471 2.456178 0.664494 7 1 0 0.467617 -0.811863 0.491848 8 1 0 -1.047471 -1.798540 0.583963 9 6 0 -0.095264 0.404269 -2.001334 10 1 0 0.969862 0.440899 -2.155125 11 6 0 -0.765658 1.591270 -1.742172 12 6 0 -0.684730 -0.813966 -1.759162 13 1 0 -1.835986 1.618441 -1.827522 14 1 0 -0.281074 2.535426 -1.907114 15 1 0 -1.756659 -0.878637 -1.736289 16 1 0 -0.178100 -1.735331 -1.957204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076054 0.000000 3 C 1.386643 2.123017 0.000000 4 C 1.378320 2.118786 2.401802 0.000000 5 H 2.120076 3.057324 1.074233 2.663811 0.000000 6 H 2.137249 2.453805 1.073501 3.372364 1.813875 7 H 2.123821 3.061434 2.675862 1.073322 2.487808 8 H 2.138006 2.458317 3.378734 1.073915 3.724376 9 C 2.964684 3.645852 2.799484 2.782430 2.857913 10 H 3.659278 4.495460 3.329233 3.290419 3.025928 11 C 2.806804 3.323706 2.200001 3.263864 2.512924 12 C 2.779065 3.276626 3.253027 2.199999 3.520132 13 H 2.887015 3.041379 2.526417 3.557523 3.185516 14 H 3.574085 4.141323 2.600412 4.116269 2.651145 15 H 2.748317 2.875288 3.432354 2.462417 3.985899 16 H 3.545584 4.073034 4.131112 2.596619 4.244518 6 7 8 9 10 6 H 0.000000 7 H 3.730189 0.000000 8 H 4.264356 1.810389 0.000000 9 C 3.580922 2.830506 3.527439 0.000000 10 H 4.155285 2.971216 4.072753 1.076795 0.000000 11 C 2.617279 3.505262 4.120818 1.387647 2.122714 12 C 4.120031 2.528824 2.567333 1.374851 2.114036 13 H 2.678739 4.073382 4.255910 2.129445 3.060509 14 H 2.775600 4.185678 5.057281 2.141316 2.452223 15 H 4.131982 3.149041 2.594753 2.115734 3.057862 16 H 5.074606 2.695848 2.686509 2.141657 2.468393 11 12 13 14 15 11 C 0.000000 12 C 2.406657 0.000000 13 H 1.074070 2.691963 0.000000 14 H 1.073991 3.376871 1.806917 0.000000 15 H 2.661309 1.074121 2.500003 3.723219 0.000000 16 H 3.384928 1.069957 3.743419 4.272292 1.809578 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 -1.449322 0.013707 -0.311402 2 1 0 -1.810308 0.004547 -1.325058 3 6 0 -1.050078 1.222124 0.239154 4 6 0 -1.086822 -1.179108 0.276436 5 1 0 -0.888788 1.272204 1.300028 6 1 0 -1.339152 2.146332 -0.224182 7 1 0 -0.909201 -1.215284 1.334340 8 1 0 -1.357898 -2.117633 -0.169636 9 6 0 1.449814 -0.036093 0.306565 10 1 0 1.828104 -0.059911 1.314443 11 6 0 1.097533 1.191059 -0.237089 12 6 0 1.043205 -1.214719 -0.272851 13 1 0 0.953966 1.272643 -1.298389 14 1 0 1.396359 2.103639 0.243908 15 1 0 0.790265 -1.221927 -1.316741 16 1 0 1.310676 -2.166441 0.136408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931741 3.6453521 2.3338855 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 227.8138917425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.614471853 A.U. after 14 cycles Convg = 0.4675D-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 0.002261646 0.001072030 -0.002976789 2 1 0.000398994 -0.000260783 -0.000076802 3 6 0.001002214 -0.001341592 -0.011585200 4 6 -0.000747555 -0.001946899 -0.007729299 5 1 -0.000862080 0.001603741 -0.000341684 6 1 -0.000186302 0.000723560 -0.001078394 7 1 -0.000361051 -0.000216122 -0.000887252 8 1 -0.000544814 0.000239505 0.001640274 9 6 0.000996614 0.003524229 0.000401267 10 1 -0.000754586 -0.000140807 0.000045100 11 6 -0.000831695 -0.000900192 0.014001207 12 6 -0.005687901 0.000757138 0.011959177 13 1 0.000550112 -0.000135593 0.001279665 14 1 0.000889870 -0.000294723 -0.000468921 15 1 0.001022967 -0.001244059 -0.003544660 16 1 0.002853567 -0.001439432 -0.000637689 ------------------------------------------------------------------- Cartesian Forces: Max 0.014001207 RMS 0.003657525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008960806 RMS 0.001470111 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -3.95D-03 DEPred=-4.07D-03 R= 9.71D-01 SS= 1.41D+00 RLast= 5.55D-01 DXNew= 2.9981D+00 1.6649D+00 Trust test= 9.71D-01 RLast= 5.55D-01 DXMaxT set to 1.78D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01102 0.01469 0.01787 0.02182 0.02360 Eigenvalues --- 0.02980 0.04133 0.04708 0.05310 0.05833 Eigenvalues --- 0.05932 0.06153 0.06547 0.07185 0.07641 Eigenvalues --- 0.07894 0.08141 0.08505 0.09148 0.09548 Eigenvalues --- 0.09857 0.10182 0.10356 0.14271 0.15440 Eigenvalues --- 0.16716 0.23007 0.33406 0.36746 0.37082 Eigenvalues --- 0.37203 0.37213 0.37231 0.37248 0.38347 Eigenvalues --- 0.40110 0.41097 0.42055 0.44107 0.54843 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.82109796D-04 EMin= 1.10239824D-02 Quartic linear search produced a step of 0.04579. Iteration 1 RMS(Cart)= 0.01049409 RMS(Int)= 0.00014059 Iteration 2 RMS(Cart)= 0.00009787 RMS(Int)= 0.00010221 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010221 Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000512 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000571 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03345 -0.00039 -0.00007 -0.00123 -0.00130 2.03215 R2 2.62038 0.00064 -0.00108 -0.00310 -0.00417 2.61620 R3 2.60465 0.00125 0.00114 0.00057 0.00173 2.60637 R4 5.25167 -0.00314 0.00461 -0.01350 -0.00874 5.24293 R5 5.19357 0.00016 0.01037 0.03734 0.04755 5.24111 R6 2.03001 -0.00027 0.00005 -0.00175 -0.00168 2.02833 R7 2.02862 0.00258 0.00067 0.00231 0.00298 2.03161 R8 4.15740 -0.00896 0.00000 0.00000 0.00000 4.15740 R9 2.02828 -0.00041 0.00013 -0.00105 -0.00091 2.02737 R10 2.02940 0.00023 0.00010 0.00058 0.00068 2.03008 R11 4.15740 -0.00513 0.00000 0.00000 -0.00001 4.15739 R12 4.90690 -0.00080 0.00920 0.00747 0.01670 4.92360 R13 5.40067 -0.00187 0.00858 0.01244 0.02094 5.42161 R14 4.94594 -0.00372 0.00664 -0.00724 -0.00060 4.94534 R15 2.03485 -0.00076 0.00027 -0.00199 -0.00173 2.03312 R16 2.62227 -0.00071 0.00003 -0.01076 -0.01068 2.61159 R17 2.59809 0.00203 0.00048 0.00844 0.00891 2.60700 R18 2.02970 -0.00065 0.00021 -0.00170 -0.00150 2.02820 R19 2.02955 0.00021 -0.00006 0.00051 0.00045 2.03000 R20 2.02980 -0.00105 0.00000 -0.00368 -0.00365 2.02615 R21 2.02193 0.00299 -0.00063 0.01155 0.01095 2.03288 A1 2.06920 -0.00057 0.00029 -0.00520 -0.00492 2.06428 A2 2.07444 -0.00110 0.00003 -0.00916 -0.00920 2.06524 A3 1.88619 -0.00037 -0.00023 0.00195 0.00176 1.88795 A4 2.10496 0.00171 -0.00075 0.01710 0.01635 2.12131 A5 1.69257 0.00172 -0.00010 0.00712 0.00700 1.69957 A6 2.06685 0.00088 -0.00013 0.01500 0.01474 2.08159 A7 2.09598 -0.00026 -0.00209 -0.00307 -0.00532 2.09066 A8 1.75464 -0.00153 0.00041 -0.00539 -0.00497 1.74967 A9 2.01146 -0.00102 -0.00060 -0.00788 -0.00880 2.00266 A10 1.63872 0.00061 0.00297 0.00283 0.00580 1.64452 A11 1.75340 0.00181 0.00368 -0.00509 -0.00136 1.75204 A12 2.08639 -0.00068 0.00055 -0.00118 -0.00059 2.08580 A13 2.10921 0.00020 -0.00006 -0.00265 -0.00273 2.10648 A14 2.15184 0.00095 0.00065 -0.00427 -0.00385 2.14799 A15 2.00614 0.00022 -0.00082 0.00312 0.00228 2.00842 A16 1.65622 -0.00020 -0.00133 0.00143 0.00004 1.65626 A17 1.45810 -0.00082 -0.00125 -0.00915 -0.01033 1.44777 A18 1.69767 0.00053 0.00010 0.00759 0.00761 1.70528 A19 1.44886 0.00052 0.00103 0.01642 0.01754 1.46639 A20 2.06628 -0.00017 -0.00044 -0.00034 -0.00078 2.06550 A21 2.07077 0.00050 0.00000 -0.00308 -0.00306 2.06771 A22 2.11523 -0.00037 0.00031 0.00361 0.00389 2.11911 A23 1.74721 0.00216 0.00106 -0.00086 0.00022 1.74743 A24 1.65323 -0.00073 -0.00034 -0.01216 -0.01247 1.64076 A25 1.73419 -0.00122 -0.00031 0.00314 0.00281 1.73700 A26 2.08086 -0.00031 0.00101 0.00720 0.00818 2.08904 A27 2.10056 -0.00038 -0.00126 -0.00775 -0.00900 2.09156 A28 1.99894 0.00055 0.00006 0.00536 0.00541 2.00435 A29 1.46275 -0.00198 -0.00077 -0.00470 -0.00547 1.45727 A30 1.34722 0.00161 0.00304 0.02520 0.02822 1.37543 A31 2.24298 0.00196 0.00508 0.00380 0.00875 2.25173 A32 1.73883 -0.00127 -0.00123 0.00403 0.00276 1.74159 A33 1.58556 0.00140 0.00247 0.01795 0.02034 1.60590 A34 2.07713 0.00001 0.00136 0.00126 0.00243 2.07956 A35 2.12635 -0.00040 -0.00245 -0.01231 -0.01483 2.11151 A36 2.00935 -0.00014 -0.00097 0.00271 0.00102 2.01037 D1 2.91973 -0.00076 -0.00410 -0.00961 -0.01372 2.90601 D2 0.28526 0.00038 0.00361 -0.01618 -0.01262 0.27264 D3 -1.61256 -0.00069 -0.00043 -0.00513 -0.00558 -1.61814 D4 -0.50449 -0.00077 -0.00596 -0.00024 -0.00622 -0.51071 D5 -3.13896 0.00037 0.00174 -0.00681 -0.00512 3.13910 D6 1.24641 -0.00070 -0.00230 0.00425 0.00192 1.24833 D7 -1.35658 -0.00029 -0.00433 -0.00461 -0.00894 -1.36552 D8 2.29213 0.00085 0.00338 -0.01118 -0.00783 2.28430 D9 0.39431 -0.00022 -0.00066 -0.00012 -0.00080 0.39352 D10 -2.93490 -0.00036 -0.00141 0.00967 0.00825 -2.92665 D11 -0.23715 -0.00099 -0.00247 0.00863 0.00615 -0.23100 D12 1.55823 0.00064 -0.00058 0.02652 0.02589 1.58412 D13 0.49015 -0.00045 0.00043 -0.00038 0.00007 0.49022 D14 -3.09528 -0.00107 -0.00063 -0.00142 -0.00203 -3.09731 D15 -1.29990 0.00056 0.00126 0.01647 0.01770 -1.28220 D16 2.17504 0.00063 0.00062 -0.00411 -0.00343 2.17160 D17 0.05160 0.00039 -0.00028 -0.00027 -0.00037 0.05123 D18 -1.90423 -0.00083 -0.00108 -0.02335 -0.02467 -1.92889 D19 0.02605 0.00058 0.00043 -0.00237 -0.00190 0.02415 D20 -2.09739 0.00034 -0.00047 0.00147 0.00116 -2.09622 D21 2.22997 -0.00087 -0.00126 -0.02161 -0.02314 2.20684 D22 -0.93582 0.00010 0.00056 0.00151 0.00208 -0.93374 D23 1.17289 0.00003 0.00173 0.00567 0.00742 1.18031 D24 -3.08852 0.00022 0.00166 0.00900 0.01068 -3.07785 D25 1.15614 0.00088 0.00117 0.01673 0.01785 1.17399 D26 -3.01834 0.00081 0.00234 0.02089 0.02320 -2.99514 D27 -0.99656 0.00100 0.00226 0.02423 0.02645 -0.97011 D28 -3.09249 0.00028 0.00149 0.00843 0.00994 -3.08255 D29 -0.98378 0.00021 0.00266 0.01259 0.01529 -0.96849 D30 1.03799 0.00040 0.00258 0.01592 0.01854 1.05654 D31 -1.09528 -0.00054 -0.00035 -0.01519 -0.01554 -1.11082 D32 3.09989 -0.00069 -0.00213 -0.02059 -0.02268 3.07721 D33 -3.11902 -0.00080 0.00074 -0.01983 -0.01909 -3.13812 D34 1.07615 -0.00096 -0.00104 -0.02523 -0.02623 1.04992 D35 -1.63688 0.00117 0.00036 0.00161 0.00201 -1.63488 D36 2.87867 0.00082 -0.00015 0.01440 0.01427 2.89293 D37 0.23428 0.00099 0.00025 0.00201 0.00227 0.23655 D38 1.23656 0.00108 -0.00019 0.00192 0.00175 1.23830 D39 -0.53108 0.00073 -0.00070 0.01470 0.01401 -0.51707 D40 3.10772 0.00090 -0.00031 0.00231 0.00201 3.10972 D41 2.03363 0.00085 -0.00016 -0.00104 -0.00124 2.03239 D42 1.60157 0.00063 0.00005 0.00189 0.00200 1.60357 D43 -2.99940 0.00153 0.00254 0.02545 0.02799 -2.97141 D44 -0.27122 0.00003 -0.00500 0.00279 -0.00217 -0.27339 D45 -0.83914 0.00104 0.00046 -0.00176 -0.00132 -0.84046 D46 -1.27120 0.00082 0.00067 0.00117 0.00192 -1.26928 D47 0.41102 0.00172 0.00315 0.02473 0.02791 0.43893 D48 3.13920 0.00022 -0.00438 0.00207 -0.00225 3.13695 Item Value Threshold Converged? Maximum Force 0.002540 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.044019 0.001800 NO RMS Displacement 0.010487 0.001200 NO Predicted change in Energy=-3.059892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308476 0.322447 0.695209 2 1 0 -2.372551 0.255859 0.835633 3 6 0 -0.755080 1.569028 0.457618 4 6 0 -0.607861 -0.838208 0.441624 5 1 0 0.308425 1.693756 0.531567 6 1 0 -1.327504 2.455476 0.663378 7 1 0 0.463622 -0.831024 0.495070 8 1 0 -1.064795 -1.798647 0.592710 9 6 0 -0.100397 0.408177 -2.000481 10 1 0 0.963529 0.445955 -2.155897 11 6 0 -0.768155 1.590263 -1.742244 12 6 0 -0.686366 -0.816771 -1.756866 13 1 0 -1.838781 1.621968 -1.810612 14 1 0 -0.276964 2.530084 -1.913823 15 1 0 -1.755813 -0.893417 -1.757084 16 1 0 -0.161713 -1.732675 -1.964471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075365 0.000000 3 C 1.384435 2.117433 0.000000 4 C 1.379234 2.113376 2.411786 0.000000 5 H 2.126414 3.057391 1.073345 2.694162 0.000000 6 H 2.133352 2.441334 1.075080 3.378671 1.809380 7 H 2.123884 3.056334 2.692005 1.072839 2.529809 8 H 2.137504 2.447495 3.384584 1.074272 3.753179 9 C 2.955257 3.637228 2.796146 2.788346 2.868992 10 H 3.647748 4.484955 3.323458 3.296279 3.034573 11 C 2.800086 3.316651 2.200003 3.269930 2.517926 12 C 2.774438 3.273348 3.255871 2.199995 3.539672 13 H 2.872127 3.025521 2.514374 3.555306 3.178278 14 H 3.569976 4.138007 2.603067 4.123471 2.649916 15 H 2.773477 2.902307 3.459770 2.480959 4.023987 16 H 3.551407 4.084442 4.137614 2.605459 4.265170 6 7 8 9 10 6 H 0.000000 7 H 3.746671 0.000000 8 H 4.262813 1.811599 0.000000 9 C 3.576781 2.842800 3.539036 0.000000 10 H 4.151544 2.984662 4.087442 1.075881 0.000000 11 C 2.616960 3.519301 4.126102 1.381996 2.116431 12 C 4.120223 2.528614 2.574451 1.379567 2.115622 13 H 2.660219 4.078529 4.251543 2.128690 3.058623 14 H 2.784091 4.200986 5.063724 2.131003 2.437421 15 H 4.154175 3.162591 2.611222 2.119857 3.057416 16 H 5.079889 2.693207 2.712764 2.142033 2.459521 11 12 13 14 15 11 C 0.000000 12 C 2.408467 0.000000 13 H 1.073276 2.697851 0.000000 14 H 1.074231 3.375453 1.809586 0.000000 15 H 2.672893 1.072190 2.517323 3.732549 0.000000 16 H 3.385126 1.075752 3.753647 4.264618 1.813427 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 -1.443271 0.018920 -0.306628 2 1 0 -1.806671 0.011374 -1.318702 3 6 0 -1.046678 1.228019 0.238767 4 6 0 -1.093149 -1.183090 0.272053 5 1 0 -0.890573 1.299719 1.298276 6 1 0 -1.333735 2.148323 -0.237085 7 1 0 -0.919881 -1.229724 1.329780 8 1 0 -1.373903 -2.113980 -0.184764 9 6 0 1.447370 -0.034393 0.305661 10 1 0 1.824269 -0.056026 1.313133 11 6 0 1.100437 1.187447 -0.239002 12 6 0 1.038881 -1.220043 -0.269297 13 1 0 0.943428 1.272435 -1.297325 14 1 0 1.407613 2.095404 0.246001 15 1 0 0.811358 -1.241345 -1.316852 16 1 0 1.316563 -2.167339 0.158215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5786455 3.6523753 2.3306992 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 227.7455796043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.614866693 A.U. after 11 cycles Convg = 0.5292D-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 0.000789204 0.000632136 -0.000985015 2 1 -0.000444822 0.000040986 -0.000310367 3 6 0.000169642 -0.000013847 -0.009647461 4 6 -0.000024581 -0.000617069 -0.010547428 5 1 -0.000013792 0.000190241 -0.000867448 6 1 0.000040402 -0.000211362 -0.001417018 7 1 0.000120586 -0.000453069 -0.000860638 8 1 -0.000282695 0.000548653 0.001517457 9 6 0.000206122 -0.001863564 0.000565956 10 1 -0.000099384 -0.000172318 -0.000001630 11 6 -0.000709449 0.002031761 0.013080627 12 6 0.000282275 -0.000634879 0.010386661 13 1 0.000262417 -0.000155709 0.000560687 14 1 -0.000086485 0.000216813 0.000025819 15 1 -0.000346415 -0.001140206 -0.002156900 16 1 0.000136975 0.001601434 0.000656697 ------------------------------------------------------------------- Cartesian Forces: Max 0.013080627 RMS 0.003262898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007972454 RMS 0.001306441 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -3.95D-04 DEPred=-3.06D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.9981D+00 3.7599D-01 Trust test= 1.29D+00 RLast= 1.25D-01 DXMaxT set to 1.78D+00 Eigenvalues --- 0.01115 0.01357 0.01731 0.02174 0.02347 Eigenvalues --- 0.02776 0.03614 0.04495 0.04909 0.05392 Eigenvalues --- 0.05965 0.06176 0.06551 0.07014 0.07611 Eigenvalues --- 0.07814 0.08011 0.08572 0.09172 0.09426 Eigenvalues --- 0.09718 0.10170 0.10406 0.14620 0.15542 Eigenvalues --- 0.16677 0.24495 0.35535 0.36672 0.37116 Eigenvalues --- 0.37198 0.37228 0.37241 0.37401 0.38712 Eigenvalues --- 0.40075 0.41007 0.42897 0.44658 0.55316 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-6.85292448D-05. DIIS coeffs: 1.46927 -0.46927 Iteration 1 RMS(Cart)= 0.01034038 RMS(Int)= 0.00011922 Iteration 2 RMS(Cart)= 0.00009435 RMS(Int)= 0.00007047 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007047 Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00001010 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00001124 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00001189 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001223 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03215 0.00040 -0.00061 0.00161 0.00100 2.03315 R2 2.61620 0.00010 -0.00196 -0.00029 -0.00225 2.61396 R3 2.60637 0.00077 0.00081 0.00117 0.00199 2.60836 R4 5.24293 -0.00188 -0.00410 -0.00074 -0.00468 5.23825 R5 5.24111 0.00014 0.02231 0.02519 0.04742 5.28853 R6 2.02833 0.00036 -0.00079 0.00034 -0.00046 2.02787 R7 2.03161 0.00164 0.00140 -0.00044 0.00100 2.03261 R8 4.15740 -0.00797 0.00000 0.00000 0.00000 4.15740 R9 2.02737 0.00007 -0.00043 0.00036 -0.00006 2.02731 R10 2.03008 -0.00016 0.00032 -0.00063 -0.00031 2.02977 R11 4.15739 -0.00591 0.00000 0.00000 0.00000 4.15739 R12 4.92360 -0.00224 0.00784 -0.00219 0.00575 4.92935 R13 5.42161 -0.00163 0.00982 0.00264 0.01253 5.43414 R14 4.94534 -0.00375 -0.00028 -0.01377 -0.01413 4.93120 R15 2.03312 -0.00010 -0.00081 -0.00018 -0.00099 2.03213 R16 2.61159 0.00242 -0.00501 0.00639 0.00134 2.61293 R17 2.60700 -0.00057 0.00418 -0.00072 0.00346 2.61046 R18 2.02820 -0.00030 -0.00070 -0.00110 -0.00181 2.02639 R19 2.03000 0.00015 0.00021 0.00051 0.00072 2.03072 R20 2.02615 0.00040 -0.00171 0.00140 -0.00030 2.02585 R21 2.03288 -0.00044 0.00514 -0.00773 -0.00260 2.03028 A1 2.06428 -0.00036 -0.00231 -0.00283 -0.00515 2.05913 A2 2.06524 -0.00013 -0.00432 0.00107 -0.00326 2.06198 A3 1.88795 0.00014 0.00083 -0.00457 -0.00367 1.88428 A4 2.12131 0.00045 0.00767 0.00250 0.01015 2.13146 A5 1.69957 0.00142 0.00329 0.00765 0.01089 1.71046 A6 2.08159 0.00031 0.00692 0.00671 0.01357 2.09516 A7 2.09066 -0.00027 -0.00250 0.00192 -0.00072 2.08993 A8 1.74967 -0.00112 -0.00233 -0.00754 -0.00983 1.73984 A9 2.00266 -0.00036 -0.00413 0.00057 -0.00361 1.99905 A10 1.64452 0.00029 0.00272 -0.00302 -0.00026 1.64426 A11 1.75204 0.00156 -0.00064 -0.00805 -0.00872 1.74332 A12 2.08580 -0.00001 -0.00028 0.00341 0.00310 2.08890 A13 2.10648 -0.00054 -0.00128 -0.00467 -0.00593 2.10056 A14 2.14799 0.00133 -0.00181 -0.00217 -0.00419 2.14380 A15 2.00842 0.00015 0.00107 -0.00077 0.00030 2.00872 A16 1.65626 -0.00052 0.00002 -0.00517 -0.00522 1.65103 A17 1.44777 -0.00074 -0.00485 -0.00938 -0.01415 1.43362 A18 1.70528 0.00002 0.00357 0.01072 0.01427 1.71955 A19 1.46639 0.00033 0.00823 0.01600 0.02430 1.49069 A20 2.06550 -0.00020 -0.00036 -0.00296 -0.00331 2.06220 A21 2.06771 0.00008 -0.00144 -0.00429 -0.00571 2.06200 A22 2.11911 0.00009 0.00182 0.00683 0.00862 2.12773 A23 1.74743 0.00148 0.00010 0.00028 0.00039 1.74782 A24 1.64076 -0.00025 -0.00585 -0.00550 -0.01134 1.62942 A25 1.73700 -0.00118 0.00132 -0.00071 0.00061 1.73761 A26 2.08904 -0.00051 0.00384 -0.00191 0.00188 2.09093 A27 2.09156 0.00032 -0.00422 0.00444 0.00021 2.09177 A28 2.00435 0.00012 0.00254 0.00006 0.00257 2.00693 A29 1.45727 -0.00168 -0.00257 -0.00553 -0.00810 1.44917 A30 1.37543 0.00090 0.01324 0.01288 0.02612 1.40156 A31 2.25173 0.00227 0.00411 0.00182 0.00560 2.25733 A32 1.74159 -0.00158 0.00130 -0.00303 -0.00177 1.73982 A33 1.60590 0.00092 0.00955 0.00854 0.01799 1.62389 A34 2.07956 0.00018 0.00114 0.00437 0.00542 2.08498 A35 2.11151 -0.00049 -0.00696 -0.00569 -0.01263 2.09888 A36 2.01037 -0.00021 0.00048 -0.00118 -0.00105 2.00932 D1 2.90601 -0.00049 -0.00644 0.01272 0.00632 2.91234 D2 0.27264 0.00031 -0.00592 -0.00751 -0.01340 0.25924 D3 -1.61814 -0.00073 -0.00262 0.00653 0.00388 -1.61425 D4 -0.51071 -0.00068 -0.00292 0.01596 0.01309 -0.49761 D5 3.13910 0.00012 -0.00240 -0.00426 -0.00663 3.13248 D6 1.24833 -0.00093 0.00090 0.00977 0.01065 1.25898 D7 -1.36552 0.00047 -0.00419 0.01111 0.00697 -1.35855 D8 2.28430 0.00127 -0.00368 -0.00911 -0.01275 2.27155 D9 0.39352 0.00022 -0.00037 0.00492 0.00453 0.39805 D10 -2.92665 -0.00034 0.00387 -0.01259 -0.00872 -2.93537 D11 -0.23100 -0.00130 0.00289 -0.01794 -0.01503 -0.24602 D12 1.58412 -0.00025 0.01215 -0.00068 0.01143 1.59555 D13 0.49022 -0.00011 0.00003 -0.01524 -0.01522 0.47500 D14 -3.09731 -0.00108 -0.00095 -0.02059 -0.02153 -3.11884 D15 -1.28220 -0.00002 0.00831 -0.00333 0.00493 -1.27727 D16 2.17160 0.00077 -0.00161 -0.00899 -0.01056 2.16104 D17 0.05123 0.00030 -0.00017 -0.01197 -0.01200 0.03923 D18 -1.92889 -0.00045 -0.01158 -0.02096 -0.03270 -1.96160 D19 0.02415 0.00045 -0.00089 -0.00780 -0.00864 0.01551 D20 -2.09622 -0.00002 0.00055 -0.01077 -0.01008 -2.10630 D21 2.20684 -0.00077 -0.01086 -0.01976 -0.03078 2.17606 D22 -0.93374 0.00039 0.00098 0.00005 0.00106 -0.93268 D23 1.18031 0.00008 0.00348 -0.00325 0.00027 1.18058 D24 -3.07785 -0.00004 0.00501 -0.00453 0.00052 -3.07732 D25 1.17399 0.00056 0.00838 0.00476 0.01313 1.18712 D26 -2.99514 0.00026 0.01089 0.00145 0.01234 -2.98280 D27 -0.97011 0.00014 0.01241 0.00018 0.01259 -0.95752 D28 -3.08255 0.00053 0.00467 0.00324 0.00788 -3.07466 D29 -0.96849 0.00022 0.00717 -0.00007 0.00709 -0.96140 D30 1.05654 0.00010 0.00870 -0.00134 0.00734 1.06388 D31 -1.11082 -0.00039 -0.00729 -0.00838 -0.01567 -1.12650 D32 3.07721 -0.00055 -0.01064 -0.01430 -0.02500 3.05221 D33 -3.13812 -0.00045 -0.00896 -0.00833 -0.01726 3.12781 D34 1.04992 -0.00061 -0.01231 -0.01425 -0.02659 1.02333 D35 -1.63488 0.00095 0.00094 0.00292 0.00386 -1.63102 D36 2.89293 0.00049 0.00670 0.00984 0.01654 2.90948 D37 0.23655 0.00061 0.00106 0.00387 0.00492 0.24147 D38 1.23830 0.00082 0.00082 0.00041 0.00123 1.23953 D39 -0.51707 0.00036 0.00657 0.00732 0.01391 -0.50316 D40 3.10972 0.00048 0.00094 0.00135 0.00229 3.11202 D41 2.03239 0.00094 -0.00058 0.00171 0.00108 2.03347 D42 1.60357 0.00072 0.00094 0.00293 0.00391 1.60748 D43 -2.97141 0.00091 0.01313 0.01225 0.02540 -2.94601 D44 -0.27339 -0.00048 -0.00102 0.00559 0.00456 -0.26883 D45 -0.84046 0.00111 -0.00062 0.00403 0.00335 -0.83711 D46 -1.26928 0.00090 0.00090 0.00525 0.00619 -1.26309 D47 0.43893 0.00109 0.01310 0.01457 0.02767 0.46660 D48 3.13695 -0.00030 -0.00106 0.00791 0.00683 -3.13941 Item Value Threshold Converged? Maximum Force 0.001717 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.042633 0.001800 NO RMS Displacement 0.010338 0.001200 NO Predicted change in Energy=-1.688053D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303520 0.325619 0.689091 2 1 0 -2.369050 0.264512 0.824975 3 6 0 -0.748696 1.572207 0.462018 4 6 0 -0.610758 -0.842255 0.441424 5 1 0 0.313496 1.708224 0.531242 6 1 0 -1.326285 2.457589 0.660567 7 1 0 0.460920 -0.844885 0.490512 8 1 0 -1.076704 -1.795536 0.608332 9 6 0 -0.107053 0.407701 -1.998773 10 1 0 0.956246 0.445780 -2.154760 11 6 0 -0.771023 1.592141 -1.737781 12 6 0 -0.686521 -0.822789 -1.757180 13 1 0 -1.841577 1.625540 -1.789444 14 1 0 -0.278585 2.531128 -1.912714 15 1 0 -1.754289 -0.915978 -1.778142 16 1 0 -0.145481 -1.726726 -1.968036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075896 0.000000 3 C 1.383247 2.113611 0.000000 4 C 1.380286 2.112732 2.418486 0.000000 5 H 2.133367 3.060496 1.073100 2.714269 0.000000 6 H 2.132282 2.433922 1.075608 3.383633 1.807528 7 H 2.126679 3.057999 2.703019 1.072805 2.557686 8 H 2.134776 2.441493 3.386841 1.074109 3.770270 9 C 2.943277 3.620868 2.797011 2.787592 2.875621 10 H 3.634346 4.468699 3.320119 3.294648 3.036692 11 C 2.788788 3.299092 2.200003 3.271223 2.517563 12 C 2.771962 3.268127 3.265687 2.199995 3.555691 13 H 2.849989 2.994297 2.503262 3.547069 3.168085 14 H 3.561481 4.123412 2.603821 4.126986 2.645874 15 H 2.798570 2.923646 3.495797 2.497914 4.061456 16 H 3.551549 4.087811 4.141496 2.608499 4.272696 6 7 8 9 10 6 H 0.000000 7 H 3.758903 0.000000 8 H 4.260762 1.811604 0.000000 9 C 3.572206 2.843960 3.548447 0.000000 10 H 4.145285 2.984733 4.097690 1.075355 0.000000 11 C 2.609481 3.524496 4.132075 1.382704 2.114586 12 C 4.125007 2.523734 2.587302 1.381396 2.113296 13 H 2.638255 4.074640 4.247131 2.129677 3.058285 14 H 2.779363 4.209492 5.070768 2.132081 2.435584 15 H 4.184668 3.171593 2.632110 2.124663 3.056670 16 H 5.080585 2.681385 2.740362 2.134995 2.443042 11 12 13 14 15 11 C 0.000000 12 C 2.416485 0.000000 13 H 1.072320 2.707306 0.000000 14 H 1.074613 3.382212 1.810589 0.000000 15 H 2.694272 1.072033 2.543041 3.752113 0.000000 16 H 3.385144 1.074377 3.761160 4.260293 1.811529 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 -1.435084 -0.000450 -0.306462 2 1 0 -1.791545 -0.009842 -1.321548 3 6 0 -1.068231 1.215588 0.241298 4 6 0 -1.075791 -1.202733 0.268528 5 1 0 -0.911257 1.302814 1.299266 6 1 0 -1.362090 2.129653 -0.243537 7 1 0 -0.900394 -1.254713 1.325620 8 1 0 -1.358429 -2.130801 -0.192465 9 6 0 1.444344 -0.011771 0.303169 10 1 0 1.819456 -0.025557 1.310884 11 6 0 1.078414 1.205898 -0.240196 12 6 0 1.058532 -1.210379 -0.264937 13 1 0 0.906488 1.288523 -1.295414 14 1 0 1.374087 2.118341 0.244386 15 1 0 0.854209 -1.253894 -1.316418 16 1 0 1.356369 -2.141442 0.180823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5580592 3.6641285 2.3290513 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 227.6749744170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.615064230 A.U. after 11 cycles Convg = 0.5624D-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 0.000677216 0.000840345 0.001199973 2 1 -0.000095781 -0.000093960 -0.000053149 3 6 -0.000473109 0.000235042 -0.010552400 4 6 -0.000340240 0.000588868 -0.011735153 5 1 0.000125452 -0.000939593 -0.000425598 6 1 0.000079093 -0.000689032 -0.001092064 7 1 0.000090135 -0.000217812 -0.000266972 8 1 -0.000222380 0.000228415 0.000554546 9 6 -0.000525241 -0.000404977 0.000649909 10 1 0.000404897 0.000018143 -0.000104138 11 6 0.000466558 -0.000108057 0.012012027 12 6 0.000749550 0.001174335 0.010130458 13 1 -0.000341810 -0.000046225 -0.000239516 14 1 -0.000273730 -0.000093472 0.000106571 15 1 -0.000518708 -0.000659934 -0.000924092 16 1 0.000198097 0.000167916 0.000739598 ------------------------------------------------------------------- Cartesian Forces: Max 0.012012027 RMS 0.003254133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006940197 RMS 0.001197173 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -1.98D-04 DEPred=-1.69D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 1.22D-01 DXNew= 2.9981D+00 3.6689D-01 Trust test= 1.17D+00 RLast= 1.22D-01 DXMaxT set to 1.78D+00 Eigenvalues --- 0.00988 0.01375 0.01757 0.02151 0.02326 Eigenvalues --- 0.02719 0.03234 0.04410 0.04926 0.05414 Eigenvalues --- 0.05993 0.06210 0.06576 0.06951 0.07712 Eigenvalues --- 0.07882 0.08032 0.08738 0.09198 0.09539 Eigenvalues --- 0.09680 0.10143 0.10435 0.14955 0.15548 Eigenvalues --- 0.16824 0.24454 0.35537 0.36937 0.37121 Eigenvalues --- 0.37208 0.37232 0.37274 0.37417 0.38698 Eigenvalues --- 0.40104 0.40973 0.42877 0.44657 0.57369 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.20690979D-05. DIIS coeffs: 1.16470 -0.10850 -0.05619 Iteration 1 RMS(Cart)= 0.00480896 RMS(Int)= 0.00002732 Iteration 2 RMS(Cart)= 0.00001951 RMS(Int)= 0.00002015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002015 Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000420 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03315 0.00009 0.00009 0.00019 0.00029 2.03344 R2 2.61396 -0.00096 -0.00060 -0.00254 -0.00315 2.61081 R3 2.60836 0.00010 0.00042 -0.00079 -0.00036 2.60800 R4 5.23825 -0.00167 -0.00126 0.00112 -0.00009 5.23816 R5 5.28853 -0.00038 0.01048 0.01077 0.02123 5.30976 R6 2.02787 0.00049 -0.00017 0.00000 -0.00018 2.02769 R7 2.03261 0.00094 0.00033 -0.00135 -0.00101 2.03160 R8 4.15740 -0.00694 0.00000 0.00000 0.00000 4.15740 R9 2.02731 0.00008 -0.00006 0.00012 0.00006 2.02737 R10 2.02977 -0.00002 -0.00001 0.00003 0.00001 2.02979 R11 4.15739 -0.00618 0.00000 0.00000 0.00000 4.15739 R12 4.92935 -0.00224 0.00188 -0.00560 -0.00368 4.92567 R13 5.43414 -0.00198 0.00324 -0.00881 -0.00555 5.42858 R14 4.93120 -0.00315 -0.00236 -0.01123 -0.01362 4.91759 R15 2.03213 0.00042 -0.00026 0.00102 0.00075 2.03288 R16 2.61293 0.00047 -0.00038 -0.00172 -0.00211 2.61082 R17 2.61046 -0.00115 0.00107 -0.00082 0.00025 2.61071 R18 2.02639 0.00035 -0.00038 0.00084 0.00046 2.02685 R19 2.03072 -0.00022 0.00014 -0.00059 -0.00044 2.03028 R20 2.02585 0.00068 -0.00025 0.00086 0.00061 2.02646 R21 2.03028 0.00064 0.00019 0.00152 0.00170 2.03198 A1 2.05913 -0.00002 -0.00112 0.00049 -0.00064 2.05850 A2 2.06198 0.00012 -0.00105 -0.00116 -0.00221 2.05977 A3 1.88428 0.00028 -0.00051 0.00001 -0.00048 1.88379 A4 2.13146 -0.00026 0.00259 0.00032 0.00289 2.13436 A5 1.71046 0.00085 0.00219 -0.00093 0.00125 1.71171 A6 2.09516 -0.00007 0.00306 -0.00347 -0.00042 2.09474 A7 2.08993 -0.00047 -0.00042 0.00160 0.00113 2.09106 A8 1.73984 -0.00085 -0.00190 -0.00075 -0.00265 1.73719 A9 1.99905 0.00004 -0.00109 0.00474 0.00364 2.00269 A10 1.64426 0.00043 0.00028 0.00077 0.00106 1.64532 A11 1.74332 0.00158 -0.00151 -0.00620 -0.00772 1.73560 A12 2.08890 -0.00006 0.00048 0.00160 0.00207 2.09097 A13 2.10056 -0.00058 -0.00113 -0.00339 -0.00451 2.09604 A14 2.14380 0.00198 -0.00091 0.00191 0.00092 2.14472 A15 2.00872 0.00021 0.00018 0.00015 0.00032 2.00904 A16 1.65103 -0.00045 -0.00086 -0.00031 -0.00118 1.64986 A17 1.43362 -0.00064 -0.00291 -0.00347 -0.00636 1.42726 A18 1.71955 -0.00041 0.00278 0.00341 0.00618 1.72573 A19 1.49069 -0.00036 0.00499 0.00534 0.01037 1.50106 A20 2.06220 -0.00015 -0.00059 0.00047 -0.00012 2.06207 A21 2.06200 0.00025 -0.00111 0.00099 -0.00012 2.06188 A22 2.12773 -0.00016 0.00164 -0.00143 0.00021 2.12794 A23 1.74782 0.00150 0.00008 -0.00090 -0.00082 1.74700 A24 1.62942 0.00004 -0.00257 0.00191 -0.00065 1.62877 A25 1.73761 -0.00106 0.00026 -0.00078 -0.00053 1.73708 A26 2.09093 -0.00024 0.00077 -0.00086 -0.00010 2.09082 A27 2.09177 -0.00006 -0.00047 0.00114 0.00067 2.09243 A28 2.00693 0.00005 0.00073 -0.00039 0.00034 2.00726 A29 1.44917 -0.00126 -0.00164 -0.00052 -0.00217 1.44701 A30 1.40156 0.00052 0.00589 0.00483 0.01072 1.41227 A31 2.25733 0.00186 0.00141 -0.00419 -0.00289 2.25444 A32 1.73982 -0.00138 -0.00014 0.00077 0.00061 1.74043 A33 1.62389 0.00055 0.00411 0.00212 0.00620 1.63009 A34 2.08498 0.00023 0.00103 0.00204 0.00305 2.08802 A35 2.09888 -0.00032 -0.00291 -0.00121 -0.00413 2.09475 A36 2.00932 -0.00031 -0.00012 -0.00036 -0.00055 2.00877 D1 2.91234 -0.00072 0.00027 0.00347 0.00376 2.91610 D2 0.25924 0.00042 -0.00292 -0.00446 -0.00736 0.25188 D3 -1.61425 -0.00076 0.00033 0.00294 0.00326 -1.61099 D4 -0.49761 -0.00139 0.00181 0.00178 0.00360 -0.49401 D5 3.13248 -0.00024 -0.00138 -0.00615 -0.00752 3.12496 D6 1.25898 -0.00143 0.00186 0.00125 0.00311 1.26209 D7 -1.35855 0.00017 0.00065 0.00308 0.00374 -1.35481 D8 2.27155 0.00132 -0.00254 -0.00485 -0.00739 2.26416 D9 0.39805 0.00013 0.00070 0.00255 0.00324 0.40129 D10 -2.93537 -0.00011 -0.00097 0.00124 0.00026 -2.93511 D11 -0.24602 -0.00113 -0.00213 -0.00283 -0.00495 -0.25097 D12 1.59555 -0.00057 0.00334 0.00348 0.00681 1.60236 D13 0.47500 0.00058 -0.00250 0.00269 0.00018 0.47518 D14 -3.11884 -0.00044 -0.00366 -0.00137 -0.00502 -3.12386 D15 -1.27727 0.00012 0.00181 0.00494 0.00674 -1.27053 D16 2.16104 0.00074 -0.00193 -0.00202 -0.00395 2.15710 D17 0.03923 0.00028 -0.00200 -0.00310 -0.00507 0.03417 D18 -1.96160 -0.00009 -0.00677 -0.00581 -0.01261 -1.97421 D19 0.01551 0.00024 -0.00153 -0.00213 -0.00365 0.01186 D20 -2.10630 -0.00022 -0.00159 -0.00321 -0.00477 -2.11107 D21 2.17606 -0.00059 -0.00637 -0.00592 -0.01232 2.16374 D22 -0.93268 -0.00005 0.00029 -0.00483 -0.00453 -0.93721 D23 1.18058 -0.00002 0.00046 -0.00541 -0.00493 1.17565 D24 -3.07732 -0.00012 0.00069 -0.00551 -0.00481 -3.08213 D25 1.18712 -0.00018 0.00317 -0.00837 -0.00520 1.18192 D26 -2.98280 -0.00015 0.00334 -0.00895 -0.00561 -2.98841 D27 -0.95752 -0.00025 0.00356 -0.00904 -0.00548 -0.96300 D28 -3.07466 0.00023 0.00186 -0.00434 -0.00250 -3.07717 D29 -0.96140 0.00025 0.00203 -0.00492 -0.00291 -0.96431 D30 1.06388 0.00015 0.00225 -0.00502 -0.00278 1.06110 D31 -1.12650 -0.00012 -0.00345 -0.00522 -0.00867 -1.13517 D32 3.05221 -0.00025 -0.00539 -0.00793 -0.01334 3.03887 D33 3.12781 -0.00017 -0.00392 -0.00587 -0.00977 3.11804 D34 1.02333 -0.00031 -0.00585 -0.00858 -0.01444 1.00889 D35 -1.63102 0.00084 0.00075 0.00259 0.00334 -1.62768 D36 2.90948 -0.00006 0.00353 0.00111 0.00464 2.91412 D37 0.24147 0.00052 0.00094 0.00147 0.00241 0.24388 D38 1.23953 0.00063 0.00030 0.00285 0.00315 1.24268 D39 -0.50316 -0.00027 0.00308 0.00137 0.00445 -0.49871 D40 3.11202 0.00031 0.00049 0.00173 0.00222 3.11424 D41 2.03347 0.00075 0.00011 -0.00065 -0.00056 2.03291 D42 1.60748 0.00063 0.00076 0.00066 0.00143 1.60892 D43 -2.94601 0.00052 0.00576 0.00416 0.00992 -2.93609 D44 -0.26883 -0.00053 0.00063 0.00521 0.00584 -0.26299 D45 -0.83711 0.00102 0.00048 -0.00083 -0.00037 -0.83748 D46 -1.26309 0.00090 0.00113 0.00048 0.00162 -1.26147 D47 0.46660 0.00078 0.00613 0.00398 0.01011 0.47671 D48 -3.13941 -0.00027 0.00100 0.00503 0.00603 -3.13338 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.017024 0.001800 NO RMS Displacement 0.004809 0.001200 NO Predicted change in Energy=-3.595957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300925 0.327565 0.688433 2 1 0 -2.366852 0.268643 0.823368 3 6 0 -0.744655 1.572025 0.463375 4 6 0 -0.613109 -0.843087 0.441156 5 1 0 0.317964 1.705112 0.530263 6 1 0 -1.322159 2.458229 0.655507 7 1 0 0.458545 -0.852512 0.490609 8 1 0 -1.085713 -1.792122 0.613504 9 6 0 -0.108461 0.409880 -1.998145 10 1 0 0.955168 0.450206 -2.154081 11 6 0 -0.774091 1.591903 -1.736342 12 6 0 -0.685405 -0.822136 -1.757551 13 1 0 -1.845172 1.622221 -1.783887 14 1 0 -0.284858 2.532116 -1.912245 15 1 0 -1.752627 -0.922713 -1.787000 16 1 0 -0.136529 -1.723059 -1.965633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076047 0.000000 3 C 1.381582 2.111853 0.000000 4 C 1.380095 2.111313 2.418793 0.000000 5 H 2.131538 3.059017 1.073007 2.714434 0.000000 6 H 2.131025 2.431840 1.075074 3.383398 1.809109 7 H 2.127781 3.057872 2.706808 1.072836 2.561792 8 H 2.131901 2.435593 3.384722 1.074116 3.769335 9 C 2.940485 3.616796 2.795425 2.788330 2.872683 10 H 3.631099 4.464748 3.316466 3.296566 3.030927 11 C 2.784895 3.292418 2.200003 3.270563 2.518510 12 C 2.771915 3.267752 3.266194 2.199994 3.553565 13 H 2.843361 2.983638 2.502767 3.542109 3.168803 14 H 3.557522 4.116016 2.603221 4.127740 2.648240 15 H 2.809804 2.934386 3.507693 2.503900 4.069707 16 H 3.550344 4.088978 4.138535 2.606551 4.264788 6 7 8 9 10 6 H 0.000000 7 H 3.762859 0.000000 8 H 4.257130 1.811822 0.000000 9 C 3.565202 2.847635 3.553104 0.000000 10 H 4.136684 2.989664 4.105211 1.075754 0.000000 11 C 2.602276 3.529003 4.131647 1.381587 2.113838 12 C 4.121783 2.522650 2.592878 1.381526 2.113662 13 H 2.631177 4.074892 4.240519 2.128812 3.058196 14 H 2.770344 4.216878 5.071470 2.131285 2.435261 15 H 4.193079 3.175171 2.638762 2.126892 3.058072 16 H 5.075358 2.673030 2.749121 2.133372 2.439343 11 12 13 14 15 11 C 0.000000 12 C 2.415761 0.000000 13 H 1.072564 2.705667 0.000000 14 H 1.074379 3.381623 1.810791 0.000000 15 H 2.698776 1.072355 2.546618 3.755778 0.000000 16 H 3.383494 1.075279 3.760770 4.258094 1.812246 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 -1.433325 0.001455 -0.305710 2 1 0 -1.787782 -0.005922 -1.321674 3 6 0 -1.068308 1.215355 0.243816 4 6 0 -1.076609 -1.203330 0.265174 5 1 0 -0.910151 1.299866 1.301733 6 1 0 -1.354962 2.130110 -0.242842 7 1 0 -0.902910 -1.261833 1.322237 8 1 0 -1.365712 -2.126801 -0.201031 9 6 0 1.443349 -0.010380 0.303435 10 1 0 1.817427 -0.021772 1.311990 11 6 0 1.077300 1.204941 -0.242262 12 6 0 1.059146 -1.210667 -0.262528 13 1 0 0.902349 1.284313 -1.297481 14 1 0 1.373119 2.118775 0.239077 15 1 0 0.864192 -1.261954 -1.315765 16 1 0 1.355112 -2.139022 0.192209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5588033 3.6668944 2.3302630 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 227.7265781049 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.615113132 A.U. after 10 cycles Convg = 0.7902D-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 -0.000367061 0.000608795 0.001712167 2 1 -0.000051327 -0.000059750 0.000005633 3 6 -0.000100912 0.000506598 -0.011047315 4 6 -0.000265109 0.000257925 -0.011962890 5 1 0.000113293 -0.000625070 -0.000393562 6 1 0.000139803 -0.000400757 -0.000549144 7 1 0.000063844 -0.000097946 -0.000176067 8 1 -0.000005220 -0.000003608 0.000144948 9 6 -0.000136017 -0.000428782 0.000450947 10 1 0.000124156 -0.000031207 0.000014623 11 6 0.000132220 0.000184934 0.011480017 12 6 0.001388281 -0.000132396 0.010261702 13 1 -0.000171594 0.000007701 -0.000249773 14 1 -0.000199213 0.000071078 0.000141281 15 1 -0.000282575 -0.000380218 -0.000540850 16 1 -0.000382568 0.000522704 0.000708283 ------------------------------------------------------------------- Cartesian Forces: Max 0.011962890 RMS 0.003263477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006836281 RMS 0.001195088 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -4.89D-05 DEPred=-3.60D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 5.53D-02 DXNew= 2.9981D+00 1.6593D-01 Trust test= 1.36D+00 RLast= 5.53D-02 DXMaxT set to 1.78D+00 Eigenvalues --- 0.00722 0.01448 0.01773 0.02188 0.02359 Eigenvalues --- 0.02591 0.03003 0.04332 0.04911 0.05486 Eigenvalues --- 0.05976 0.06154 0.06574 0.06827 0.07497 Eigenvalues --- 0.07852 0.08028 0.08601 0.09196 0.09579 Eigenvalues --- 0.09665 0.10308 0.10493 0.14974 0.15775 Eigenvalues --- 0.16791 0.25851 0.35546 0.36856 0.37116 Eigenvalues --- 0.37207 0.37240 0.37257 0.37387 0.38830 Eigenvalues --- 0.40033 0.40990 0.42895 0.45051 0.56174 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.47530088D-05. DIIS coeffs: 1.84831 -0.79371 -0.22410 0.16950 Iteration 1 RMS(Cart)= 0.00594351 RMS(Int)= 0.00003645 Iteration 2 RMS(Cart)= 0.00002413 RMS(Int)= 0.00002852 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002852 Iteration 1 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03344 0.00005 0.00052 -0.00022 0.00030 2.03374 R2 2.61081 0.00000 -0.00208 0.00107 -0.00102 2.60979 R3 2.60800 0.00061 -0.00049 0.00118 0.00068 2.60868 R4 5.23816 -0.00138 0.00115 0.00685 0.00795 5.24611 R5 5.30976 -0.00049 0.01254 0.01369 0.02627 5.33603 R6 2.02769 0.00049 0.00011 0.00003 0.00014 2.02783 R7 2.03160 0.00108 -0.00131 -0.00041 -0.00173 2.02987 R8 4.15740 -0.00684 0.00000 0.00000 0.00000 4.15740 R9 2.02737 0.00006 0.00020 -0.00010 0.00010 2.02747 R10 2.02979 0.00003 -0.00012 0.00033 0.00021 2.02999 R11 4.15739 -0.00643 0.00000 0.00000 0.00001 4.15740 R12 4.92567 -0.00246 -0.00564 -0.00026 -0.00592 4.91975 R13 5.42858 -0.00186 -0.00757 -0.00592 -0.01350 5.41509 R14 4.91759 -0.00287 -0.01222 -0.00272 -0.01492 4.90267 R15 2.03288 0.00012 0.00088 -0.00040 0.00048 2.03336 R16 2.61082 0.00099 0.00009 -0.00047 -0.00036 2.61046 R17 2.61071 -0.00067 -0.00111 0.00075 -0.00036 2.61035 R18 2.02685 0.00018 0.00055 0.00012 0.00066 2.02752 R19 2.03028 -0.00005 -0.00041 0.00013 -0.00028 2.03000 R20 2.02646 0.00044 0.00112 -0.00037 0.00074 2.02720 R21 2.03198 0.00016 -0.00055 -0.00138 -0.00193 2.03006 A1 2.05850 0.00002 0.00001 0.00121 0.00123 2.05973 A2 2.05977 0.00020 -0.00049 -0.00110 -0.00158 2.05819 A3 1.88379 0.00041 -0.00091 0.00189 0.00094 1.88473 A4 2.13436 -0.00040 0.00024 -0.00073 -0.00051 2.13385 A5 1.71171 0.00081 0.00047 -0.00225 -0.00178 1.70994 A6 2.09474 0.00002 -0.00211 -0.00028 -0.00241 2.09234 A7 2.09106 -0.00044 0.00182 0.00065 0.00243 2.09349 A8 1.73719 -0.00082 -0.00194 0.00029 -0.00169 1.73550 A9 2.00269 -0.00010 0.00438 -0.00005 0.00430 2.00699 A10 1.64532 0.00040 -0.00010 0.00044 0.00035 1.64567 A11 1.73560 0.00164 -0.00680 -0.00147 -0.00823 1.72737 A12 2.09097 -0.00017 0.00202 -0.00133 0.00070 2.09166 A13 2.09604 -0.00037 -0.00369 0.00090 -0.00282 2.09323 A14 2.14472 0.00198 0.00121 0.00266 0.00389 2.14862 A15 2.00904 0.00016 -0.00010 -0.00053 -0.00062 2.00841 A16 1.64986 -0.00049 -0.00129 -0.00146 -0.00272 1.64713 A17 1.42726 -0.00055 -0.00441 -0.00239 -0.00681 1.42045 A18 1.72573 -0.00060 0.00473 0.00044 0.00519 1.73092 A19 1.50106 -0.00059 0.00715 0.00147 0.00862 1.50968 A20 2.06207 -0.00020 -0.00015 0.00023 0.00006 2.06214 A21 2.06188 0.00008 0.00010 -0.00068 -0.00059 2.06129 A22 2.12794 0.00007 -0.00001 0.00025 0.00026 2.12820 A23 1.74700 0.00138 -0.00071 -0.00102 -0.00175 1.74525 A24 1.62877 0.00008 0.00094 0.00191 0.00284 1.63161 A25 1.73708 -0.00104 -0.00089 -0.00166 -0.00253 1.73455 A26 2.09082 -0.00024 -0.00137 0.00064 -0.00071 2.09011 A27 2.09243 0.00001 0.00210 0.00001 0.00210 2.09454 A28 2.00726 0.00002 -0.00049 -0.00026 -0.00074 2.00652 A29 1.44701 -0.00129 -0.00135 -0.00132 -0.00269 1.44432 A30 1.41227 0.00035 0.00573 0.00376 0.00950 1.42177 A31 2.25444 0.00208 -0.00363 -0.00050 -0.00406 2.25038 A32 1.74043 -0.00134 -0.00005 0.00029 0.00022 1.74064 A33 1.63009 0.00043 0.00279 0.00151 0.00433 1.63442 A34 2.08802 0.00014 0.00247 -0.00065 0.00186 2.08989 A35 2.09475 -0.00022 -0.00168 0.00020 -0.00150 2.09325 A36 2.00877 -0.00037 -0.00070 -0.00050 -0.00104 2.00773 D1 2.91610 -0.00071 0.00586 0.00106 0.00694 2.92303 D2 0.25188 0.00054 -0.00484 0.00033 -0.00453 0.24735 D3 -1.61099 -0.00074 0.00393 0.00169 0.00563 -1.60536 D4 -0.49401 -0.00143 0.00483 -0.00177 0.00306 -0.49095 D5 3.12496 -0.00018 -0.00587 -0.00251 -0.00841 3.11655 D6 1.26209 -0.00146 0.00289 -0.00115 0.00175 1.26384 D7 -1.35481 0.00032 0.00506 0.00235 0.00741 -1.34740 D8 2.26416 0.00157 -0.00563 0.00161 -0.00406 2.26010 D9 0.40129 0.00029 0.00313 0.00297 0.00610 0.40739 D10 -2.93511 -0.00009 -0.00166 0.00205 0.00039 -2.93472 D11 -0.25097 -0.00099 -0.00606 -0.00046 -0.00650 -0.25747 D12 1.60236 -0.00058 0.00202 0.00450 0.00656 1.60892 D13 0.47518 0.00066 -0.00069 0.00455 0.00385 0.47903 D14 -3.12386 -0.00024 -0.00509 0.00204 -0.00304 -3.12690 D15 -1.27053 0.00017 0.00298 0.00700 0.01002 -1.26051 D16 2.15710 0.00065 -0.00334 -0.00183 -0.00521 2.15189 D17 0.03417 0.00025 -0.00489 -0.00058 -0.00554 0.02863 D18 -1.97421 0.00001 -0.00830 -0.00293 -0.01115 -1.98535 D19 0.01186 0.00009 -0.00325 -0.00282 -0.00609 0.00577 D20 -2.11107 -0.00032 -0.00479 -0.00157 -0.00642 -2.11749 D21 2.16374 -0.00055 -0.00821 -0.00391 -0.01203 2.15171 D22 -0.93721 -0.00002 -0.00413 -0.00475 -0.00889 -0.94609 D23 1.17565 -0.00001 -0.00543 -0.00381 -0.00924 1.16641 D24 -3.08213 -0.00013 -0.00586 -0.00391 -0.00976 -3.09189 D25 1.18192 -0.00005 -0.00672 -0.00488 -0.01161 1.17031 D26 -2.98841 -0.00004 -0.00802 -0.00394 -0.01196 -3.00037 D27 -0.96300 -0.00016 -0.00845 -0.00403 -0.01249 -0.97549 D28 -3.07717 0.00020 -0.00338 -0.00508 -0.00846 -3.08563 D29 -0.96431 0.00021 -0.00467 -0.00413 -0.00882 -0.97312 D30 1.06110 0.00009 -0.00510 -0.00423 -0.00934 1.05176 D31 -1.13517 -0.00008 -0.00558 -0.00379 -0.00937 -1.14454 D32 3.03887 -0.00010 -0.00884 -0.00353 -0.01235 3.02651 D33 3.11804 -0.00004 -0.00599 -0.00302 -0.00900 3.10904 D34 1.00889 -0.00006 -0.00926 -0.00275 -0.01198 0.99691 D35 -1.62768 0.00081 0.00270 0.00399 0.00669 -1.62098 D36 2.91412 -0.00006 0.00242 0.00218 0.00459 2.91871 D37 0.24388 0.00045 0.00193 0.00132 0.00324 0.24712 D38 1.24268 0.00061 0.00244 0.00304 0.00548 1.24816 D39 -0.49871 -0.00026 0.00216 0.00122 0.00338 -0.49533 D40 3.11424 0.00026 0.00167 0.00037 0.00202 3.11626 D41 2.03291 0.00083 -0.00021 -0.00148 -0.00167 2.03123 D42 1.60892 0.00067 0.00109 0.00055 0.00162 1.61054 D43 -2.93609 0.00040 0.00506 0.00234 0.00739 -2.92870 D44 -0.26299 -0.00075 0.00557 -0.00008 0.00549 -0.25750 D45 -0.83748 0.00107 0.00009 -0.00066 -0.00055 -0.83803 D46 -1.26147 0.00091 0.00139 0.00136 0.00274 -1.25873 D47 0.47671 0.00064 0.00536 0.00315 0.00851 0.48522 D48 -3.13338 -0.00051 0.00587 0.00074 0.00661 -3.12677 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.019554 0.001800 NO RMS Displacement 0.005944 0.001200 NO Predicted change in Energy=-2.469144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300272 0.330115 0.690106 2 1 0 -2.366630 0.273919 0.824062 3 6 0 -0.739392 1.571826 0.464609 4 6 0 -0.617361 -0.843269 0.440189 5 1 0 0.324521 1.697182 0.526889 6 1 0 -1.312762 2.460958 0.650373 7 1 0 0.454244 -0.858413 0.490412 8 1 0 -1.094777 -1.789292 0.616473 9 6 0 -0.109239 0.412050 -1.997315 10 1 0 0.954829 0.455834 -2.151068 11 6 0 -0.778927 1.591430 -1.734949 12 6 0 -0.681982 -0.822110 -1.758759 13 1 0 -1.850568 1.616772 -1.780680 14 1 0 -0.295205 2.534404 -1.910395 15 1 0 -1.748606 -0.930095 -1.796695 16 1 0 -0.126751 -1.719039 -1.961919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076207 0.000000 3 C 1.381044 2.112267 0.000000 4 C 1.380455 2.110785 2.418299 0.000000 5 H 2.129664 3.058805 1.073081 2.710821 0.000000 6 H 2.131251 2.433916 1.074160 3.383146 1.810884 7 H 2.128569 3.057913 2.707673 1.072888 2.559146 8 H 2.130618 2.432600 3.383264 1.074227 3.765360 9 C 2.940664 3.615946 2.793429 2.788448 2.865540 10 H 3.629539 4.462799 3.310224 3.297583 3.018226 11 C 2.782734 3.287122 2.200001 3.268805 2.518867 12 C 2.776121 3.272657 3.267659 2.199999 3.547404 13 H 2.839559 2.975610 2.505605 3.536221 3.172121 14 H 3.554104 4.108266 2.600866 4.127675 2.650539 15 H 2.823705 2.949571 3.520173 2.508167 4.074247 16 H 3.550974 4.092753 4.134387 2.603420 4.250692 6 7 8 9 10 6 H 0.000000 7 H 3.763792 0.000000 8 H 4.255972 1.811600 0.000000 9 C 3.557632 2.849628 3.556555 0.000000 10 H 4.124386 2.992531 4.111052 1.076010 0.000000 11 C 2.594382 3.531951 4.130160 1.381396 2.113917 12 C 4.120721 2.520139 2.597608 1.381338 2.113337 13 H 2.629050 4.073888 4.233064 2.128500 3.058629 14 H 2.756510 4.223359 5.071363 2.132258 2.437409 15 H 4.204443 3.176248 2.643689 2.128175 3.058584 16 H 5.069819 2.663111 2.755016 2.131455 2.436321 11 12 13 14 15 11 C 0.000000 12 C 2.415604 0.000000 13 H 1.072915 2.704482 0.000000 14 H 1.074229 3.382126 1.810532 0.000000 15 H 2.702254 1.072748 2.548958 3.758731 0.000000 16 H 3.381723 1.074260 3.759259 4.257089 1.811117 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 1.434243 0.000146 0.305629 2 1 0 1.787060 -0.005566 1.322344 3 6 0 1.071115 1.212061 -0.248159 4 6 0 1.073600 -1.206206 -0.260328 5 1 0 0.909272 1.289352 -1.306146 6 1 0 1.352423 2.128689 0.236070 7 1 0 0.901376 -1.269757 -1.317394 8 1 0 1.365007 -2.127181 0.209617 9 6 0 -1.442552 -0.005156 -0.303902 10 1 0 -1.813992 -0.011978 -1.313745 11 6 0 -1.072594 1.206732 0.246294 12 6 0 -1.064357 -1.208827 0.258449 13 1 0 -0.896187 1.280525 1.302031 14 1 0 -1.364422 2.124384 -0.229858 15 1 0 -0.878512 -1.268346 1.313298 16 1 0 -1.358761 -2.132624 -0.204111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5595047 3.6671989 2.3307277 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 227.7436698687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.615151055 A.U. after 14 cycles Convg = 0.7176D-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 -0.000682814 0.000399421 0.001286877 2 1 0.000063358 0.000102903 0.000130971 3 6 0.000044106 -0.000119035 -0.011672656 4 6 -0.000231186 0.000115489 -0.011608485 5 1 -0.000052622 -0.000195673 -0.000292917 6 1 0.000027836 0.000070135 0.000119391 7 1 0.000041550 -0.000005357 -0.000107546 8 1 0.000104379 -0.000094619 -0.000212666 9 6 0.000111833 0.000110569 0.000361099 10 1 -0.000038730 0.000023764 0.000076255 11 6 0.000021913 -0.000008521 0.011096702 12 6 0.000661017 -0.000166164 0.010730461 13 1 0.000033147 -0.000001275 -0.000121236 14 1 0.000007160 0.000058724 0.000061010 15 1 -0.000048011 -0.000126790 -0.000225755 16 1 -0.000062935 -0.000163571 0.000378495 ------------------------------------------------------------------- Cartesian Forces: Max 0.011672656 RMS 0.003268548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006892614 RMS 0.001207757 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -3.79D-05 DEPred=-2.47D-05 R= 1.54D+00 SS= 1.41D+00 RLast= 6.55D-02 DXNew= 2.9981D+00 1.9654D-01 Trust test= 1.54D+00 RLast= 6.55D-02 DXMaxT set to 1.78D+00 Eigenvalues --- 0.00571 0.01406 0.01767 0.02207 0.02386 Eigenvalues --- 0.02547 0.02890 0.04213 0.04975 0.05389 Eigenvalues --- 0.05647 0.06119 0.06565 0.06751 0.07354 Eigenvalues --- 0.07852 0.08039 0.08429 0.09200 0.09555 Eigenvalues --- 0.09652 0.10354 0.10705 0.14340 0.15586 Eigenvalues --- 0.16835 0.25307 0.35637 0.37064 0.37123 Eigenvalues --- 0.37204 0.37245 0.37332 0.37470 0.38578 Eigenvalues --- 0.40102 0.41002 0.42933 0.44906 0.57945 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-9.68693346D-06. DIIS coeffs: 1.88221 -1.21771 0.21543 0.17954 -0.05947 Iteration 1 RMS(Cart)= 0.00459957 RMS(Int)= 0.00001699 Iteration 2 RMS(Cart)= 0.00001371 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001006 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03374 -0.00005 -0.00003 -0.00005 -0.00007 2.03366 R2 2.60979 0.00020 0.00018 -0.00052 -0.00034 2.60946 R3 2.60868 0.00088 0.00058 0.00097 0.00156 2.61024 R4 5.24611 -0.00150 0.00708 0.00339 0.01046 5.25657 R5 5.33603 -0.00075 0.01319 0.00648 0.01966 5.35569 R6 2.02783 0.00038 0.00014 -0.00019 -0.00004 2.02779 R7 2.02987 0.00144 -0.00113 0.00050 -0.00063 2.02923 R8 4.15740 -0.00689 0.00000 0.00000 0.00000 4.15740 R9 2.02747 0.00004 0.00002 0.00018 0.00020 2.02767 R10 2.02999 0.00000 0.00026 -0.00020 0.00006 2.03005 R11 4.15740 -0.00659 0.00001 0.00000 0.00000 4.15739 R12 4.91975 -0.00228 -0.00368 -0.00113 -0.00480 4.91495 R13 5.41509 -0.00185 -0.01030 -0.00556 -0.01589 5.39920 R14 4.90267 -0.00252 -0.00693 0.00118 -0.00573 4.89694 R15 2.03336 -0.00005 0.00019 -0.00011 0.00008 2.03344 R16 2.61046 0.00082 -0.00041 0.00051 0.00011 2.61057 R17 2.61035 -0.00013 -0.00028 0.00023 -0.00006 2.61029 R18 2.02752 -0.00003 0.00056 -0.00040 0.00016 2.02768 R19 2.03000 0.00004 -0.00016 0.00019 0.00003 2.03003 R20 2.02720 0.00024 0.00027 0.00014 0.00041 2.02761 R21 2.03006 0.00083 -0.00131 0.00197 0.00066 2.03071 A1 2.05973 -0.00007 0.00162 -0.00010 0.00153 2.06126 A2 2.05819 0.00025 -0.00080 0.00178 0.00098 2.05917 A3 1.88473 0.00046 0.00154 0.00209 0.00362 1.88835 A4 2.13385 -0.00035 -0.00167 -0.00169 -0.00338 2.13047 A5 1.70994 0.00085 -0.00288 -0.00109 -0.00397 1.70596 A6 2.09234 0.00019 -0.00274 0.00068 -0.00204 2.09030 A7 2.09349 -0.00046 0.00154 -0.00001 0.00157 2.09506 A8 1.73550 -0.00083 0.00028 0.00061 0.00088 1.73638 A9 2.00699 -0.00029 0.00248 -0.00066 0.00184 2.00883 A10 1.64567 0.00040 0.00032 -0.00123 -0.00091 1.64476 A11 1.72737 0.00176 -0.00370 0.00053 -0.00317 1.72420 A12 2.09166 -0.00026 -0.00049 0.00006 -0.00042 2.09124 A13 2.09323 -0.00022 -0.00042 0.00028 -0.00015 2.09308 A14 2.14862 0.00205 0.00340 0.00198 0.00538 2.15399 A15 2.00841 0.00015 -0.00056 -0.00030 -0.00086 2.00756 A16 1.64713 -0.00043 -0.00138 -0.00155 -0.00293 1.64421 A17 1.42045 -0.00053 -0.00279 -0.00222 -0.00501 1.41544 A18 1.73092 -0.00072 0.00124 -0.00002 0.00120 1.73212 A19 1.50968 -0.00082 0.00225 -0.00016 0.00208 1.51176 A20 2.06214 -0.00026 0.00045 -0.00073 -0.00028 2.06186 A21 2.06129 0.00014 0.00002 0.00008 0.00010 2.06139 A22 2.12820 0.00007 -0.00064 0.00053 -0.00012 2.12808 A23 1.74525 0.00139 -0.00130 -0.00108 -0.00240 1.74285 A24 1.63161 -0.00001 0.00334 0.00043 0.00379 1.63539 A25 1.73455 -0.00098 -0.00196 -0.00046 -0.00241 1.73213 A26 2.09011 -0.00023 -0.00033 0.00007 -0.00026 2.08985 A27 2.09454 -0.00006 0.00107 -0.00002 0.00105 2.09558 A28 2.00652 0.00009 -0.00075 0.00048 -0.00027 2.00625 A29 1.44432 -0.00132 -0.00100 -0.00090 -0.00190 1.44242 A30 1.42177 0.00030 0.00333 0.00168 0.00501 1.42678 A31 2.25038 0.00213 -0.00276 -0.00161 -0.00436 2.24602 A32 1.74064 -0.00130 0.00036 -0.00084 -0.00049 1.74015 A33 1.63442 0.00040 0.00080 0.00104 0.00184 1.63627 A34 2.08989 0.00009 0.00012 0.00055 0.00066 2.09054 A35 2.09325 -0.00016 0.00070 0.00014 0.00084 2.09409 A36 2.00773 -0.00037 -0.00055 -0.00016 -0.00073 2.00700 D1 2.92303 -0.00081 0.00328 0.00064 0.00392 2.92695 D2 0.24735 0.00063 -0.00067 0.00078 0.00011 0.24746 D3 -1.60536 -0.00079 0.00308 -0.00026 0.00282 -1.60254 D4 -0.49095 -0.00147 -0.00045 0.00089 0.00043 -0.49053 D5 3.11655 -0.00003 -0.00441 0.00102 -0.00338 3.11317 D6 1.26384 -0.00145 -0.00066 -0.00001 -0.00067 1.26317 D7 -1.34740 0.00027 0.00391 0.00240 0.00629 -1.34112 D8 2.26010 0.00171 -0.00004 0.00254 0.00248 2.26258 D9 0.40739 0.00029 0.00371 0.00150 0.00519 0.41258 D10 -2.93472 -0.00005 0.00179 -0.00006 0.00173 -2.93299 D11 -0.25747 -0.00082 -0.00191 -0.00003 -0.00195 -0.25942 D12 1.60892 -0.00054 0.00366 0.00157 0.00525 1.61417 D13 0.47903 0.00065 0.00517 -0.00003 0.00514 0.48417 D14 -3.12690 -0.00011 0.00147 0.00000 0.00146 -3.12544 D15 -1.26051 0.00017 0.00704 0.00160 0.00866 -1.25186 D16 2.15189 0.00055 -0.00221 -0.00108 -0.00329 2.14859 D17 0.02863 0.00019 -0.00177 -0.00148 -0.00325 0.02538 D18 -1.98535 -0.00003 -0.00314 -0.00230 -0.00544 -1.99080 D19 0.00577 0.00005 -0.00323 -0.00124 -0.00446 0.00131 D20 -2.11749 -0.00031 -0.00278 -0.00164 -0.00441 -2.12190 D21 2.15171 -0.00053 -0.00416 -0.00246 -0.00661 2.14510 D22 -0.94609 -0.00003 -0.00632 -0.00200 -0.00833 -0.95443 D23 1.16641 -0.00003 -0.00609 -0.00201 -0.00811 1.15830 D24 -3.09189 -0.00009 -0.00643 -0.00150 -0.00794 -3.09983 D25 1.17031 0.00010 -0.00901 -0.00148 -0.01049 1.15982 D26 -3.00037 0.00010 -0.00877 -0.00149 -0.01026 -3.01064 D27 -0.97549 0.00004 -0.00911 -0.00098 -0.01010 -0.98559 D28 -3.08563 0.00017 -0.00698 -0.00233 -0.00930 -3.09493 D29 -0.97312 0.00018 -0.00674 -0.00234 -0.00908 -0.98220 D30 1.05176 0.00012 -0.00709 -0.00183 -0.00891 1.04285 D31 -1.14454 -0.00005 -0.00440 -0.00070 -0.00511 -1.14965 D32 3.02651 -0.00001 -0.00477 -0.00137 -0.00614 3.02038 D33 3.10904 0.00001 -0.00373 -0.00005 -0.00379 3.10525 D34 0.99691 0.00005 -0.00410 -0.00072 -0.00482 0.99209 D35 -1.62098 0.00076 0.00444 0.00201 0.00645 -1.61453 D36 2.91871 -0.00001 0.00136 0.00214 0.00350 2.92222 D37 0.24712 0.00047 0.00160 0.00074 0.00233 0.24945 D38 1.24816 0.00058 0.00373 0.00149 0.00521 1.25337 D39 -0.49533 -0.00019 0.00065 0.00162 0.00226 -0.49307 D40 3.11626 0.00029 0.00089 0.00021 0.00109 3.11735 D41 2.03123 0.00086 -0.00149 -0.00131 -0.00281 2.02843 D42 1.61054 0.00066 0.00060 -0.00091 -0.00031 1.61023 D43 -2.92870 0.00037 0.00180 -0.00003 0.00176 -2.92694 D44 -0.25750 -0.00078 0.00221 0.00117 0.00339 -0.25411 D45 -0.83803 0.00110 -0.00084 -0.00066 -0.00151 -0.83954 D46 -1.25873 0.00090 0.00125 -0.00027 0.00099 -1.25774 D47 0.48522 0.00061 0.00245 0.00061 0.00306 0.48827 D48 -3.12677 -0.00054 0.00286 0.00181 0.00469 -3.12208 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.016344 0.001800 NO RMS Displacement 0.004600 0.001200 NO Predicted change in Energy=-1.090782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301550 0.332082 0.692995 2 1 0 -2.367817 0.278776 0.828527 3 6 0 -0.736053 1.570958 0.464552 4 6 0 -0.621000 -0.842778 0.439035 5 1 0 0.328901 1.689261 0.522259 6 1 0 -1.304113 2.463382 0.648901 7 1 0 0.450675 -0.860179 0.489320 8 1 0 -1.099606 -1.788209 0.615448 9 6 0 -0.109176 0.413655 -1.996497 10 1 0 0.955323 0.460759 -2.146533 11 6 0 -0.782911 1.590961 -1.734859 12 6 0 -0.679035 -0.822220 -1.760101 13 1 0 -1.854698 1.612464 -1.781113 14 1 0 -0.302777 2.536009 -1.909106 15 1 0 -1.745242 -0.934455 -1.803239 16 1 0 -0.119799 -1.718194 -1.958259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076168 0.000000 3 C 1.380865 2.113023 0.000000 4 C 1.381282 2.112098 2.416611 0.000000 5 H 2.128252 3.058686 1.073058 2.705634 0.000000 6 H 2.131757 2.436439 1.073824 3.382510 1.811640 7 H 2.129146 3.058787 2.705433 1.072995 2.552560 8 H 2.131297 2.434376 3.382151 1.074256 3.760600 9 C 2.943090 3.619449 2.790893 2.787903 2.857134 10 H 3.629456 4.464007 3.303188 3.296841 3.004009 11 C 2.783566 3.287051 2.200001 3.267279 2.518009 12 C 2.781658 3.281032 3.267970 2.199998 3.540147 13 H 2.840169 2.975271 2.509202 3.532602 3.174826 14 H 3.553276 4.105378 2.598712 4.126891 2.650950 15 H 2.834108 2.964072 3.526816 2.510004 4.073561 16 H 3.553775 4.099714 4.131380 2.600880 4.238520 6 7 8 9 10 6 H 0.000000 7 H 3.761756 0.000000 8 H 4.256638 1.811220 0.000000 9 C 3.553503 2.848750 3.556883 0.000000 10 H 4.114608 2.991199 4.112071 1.076052 0.000000 11 C 2.591348 3.532251 4.128320 1.381456 2.113832 12 C 4.121795 2.517455 2.598702 1.381307 2.113407 13 H 2.632902 4.072293 4.228267 2.128469 3.058785 14 H 2.747972 4.225427 5.070224 2.132957 2.438411 15 H 4.213417 3.175436 2.644955 2.128723 3.059007 16 H 5.068083 2.655611 2.754795 2.132219 2.437041 11 12 13 14 15 11 C 0.000000 12 C 2.415547 0.000000 13 H 1.073000 2.703759 0.000000 14 H 1.074247 3.382525 1.810462 0.000000 15 H 2.703421 1.072966 2.549367 3.759792 0.000000 16 H 3.382326 1.074608 3.759593 4.258420 1.811172 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 1.437120 -0.001081 0.305914 2 1 0 1.791424 -0.004610 1.322080 3 6 0 1.072714 1.208506 -0.251664 4 6 0 1.070508 -1.208098 -0.256798 5 1 0 0.906444 1.278975 -1.309417 6 1 0 1.353400 2.127588 0.227503 7 1 0 0.898205 -1.273567 -1.313842 8 1 0 1.360374 -2.129023 0.214266 9 6 0 -1.441997 -0.000847 -0.304383 10 1 0 -1.810003 -0.003579 -1.315546 11 6 0 -1.069334 1.208382 0.249971 12 6 0 -1.068968 -1.207158 0.255680 13 1 0 -0.893143 1.277995 1.306115 14 1 0 -1.357389 2.128878 -0.223018 15 1 0 -0.888305 -1.271362 1.311376 16 1 0 -1.361266 -2.129526 -0.211846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611301 3.6652847 2.3307374 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 227.7338939587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.615171379 A.U. after 11 cycles Convg = 0.2545D-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 -0.000237627 -0.000170452 0.000403256 2 1 0.000099833 0.000108011 0.000175306 3 6 -0.000101555 -0.000150220 -0.011731436 4 6 -0.000416994 0.000214070 -0.011231824 5 1 -0.000098652 0.000068853 -0.000231732 6 1 -0.000009511 0.000249563 0.000383757 7 1 -0.000039491 0.000048490 -0.000062802 8 1 0.000079940 -0.000100879 -0.000253376 9 6 0.000058654 0.000336954 0.000321228 10 1 -0.000064407 0.000013378 0.000054394 11 6 0.000203399 -0.000157235 0.010977115 12 6 0.000464175 -0.000558497 0.011110911 13 1 0.000062259 -0.000015103 0.000005154 14 1 0.000079811 -0.000017879 -0.000005062 15 1 0.000077405 -0.000005625 -0.000130952 16 1 -0.000157240 0.000136570 0.000216065 ------------------------------------------------------------------- Cartesian Forces: Max 0.011731436 RMS 0.003258305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006987875 RMS 0.001212601 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -2.03D-05 DEPred=-1.09D-05 R= 1.86D+00 SS= 1.41D+00 RLast= 4.92D-02 DXNew= 2.9981D+00 1.4750D-01 Trust test= 1.86D+00 RLast= 4.92D-02 DXMaxT set to 1.78D+00 Eigenvalues --- 0.00474 0.01361 0.01710 0.02147 0.02338 Eigenvalues --- 0.02532 0.02782 0.03924 0.04698 0.05224 Eigenvalues --- 0.05917 0.06347 0.06528 0.06791 0.07323 Eigenvalues --- 0.07845 0.08068 0.08311 0.09213 0.09311 Eigenvalues --- 0.09710 0.10306 0.10406 0.13078 0.15578 Eigenvalues --- 0.16916 0.25957 0.36052 0.37073 0.37133 Eigenvalues --- 0.37214 0.37238 0.37346 0.37577 0.39352 Eigenvalues --- 0.40111 0.41041 0.42954 0.45113 0.59426 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.29046198D-06. DIIS coeffs: 1.55526 -0.48052 -0.28594 0.21988 -0.00867 Iteration 1 RMS(Cart)= 0.00329328 RMS(Int)= 0.00000874 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03366 -0.00008 -0.00007 -0.00015 -0.00022 2.03344 R2 2.60946 0.00035 0.00038 -0.00012 0.00027 2.60972 R3 2.61024 0.00059 0.00101 -0.00076 0.00026 2.61051 R4 5.25657 -0.00178 0.00638 0.00143 0.00781 5.26439 R5 5.35569 -0.00095 0.00881 0.00553 0.01434 5.37003 R6 2.02779 0.00033 0.00002 -0.00015 -0.00013 2.02765 R7 2.02923 0.00156 -0.00026 0.00032 0.00006 2.02929 R8 4.15740 -0.00699 0.00000 0.00000 0.00000 4.15740 R9 2.02767 -0.00004 0.00011 -0.00013 -0.00002 2.02764 R10 2.03005 0.00001 0.00004 -0.00001 0.00003 2.03008 R11 4.15739 -0.00659 0.00000 0.00000 0.00000 4.15739 R12 4.91495 -0.00220 -0.00228 -0.00118 -0.00346 4.91149 R13 5.39920 -0.00175 -0.00855 -0.00524 -0.01379 5.38541 R14 4.89694 -0.00236 -0.00154 0.00181 0.00028 4.89721 R15 2.03344 -0.00007 -0.00009 0.00007 -0.00002 2.03342 R16 2.61057 0.00063 0.00049 -0.00107 -0.00058 2.61000 R17 2.61029 0.00003 -0.00008 0.00039 0.00030 2.61060 R18 2.02768 -0.00006 0.00003 -0.00003 0.00000 2.02767 R19 2.03003 0.00002 0.00010 -0.00011 -0.00002 2.03002 R20 2.02761 0.00015 0.00015 -0.00010 0.00005 2.02766 R21 2.03071 0.00054 -0.00016 -0.00110 -0.00127 2.02945 A1 2.06126 -0.00016 0.00103 -0.00046 0.00058 2.06183 A2 2.05917 0.00015 0.00086 -0.00007 0.00079 2.05996 A3 1.88835 0.00039 0.00215 0.00240 0.00454 1.89289 A4 2.13047 -0.00014 -0.00244 0.00069 -0.00175 2.12872 A5 1.70596 0.00096 -0.00251 -0.00080 -0.00332 1.70265 A6 2.09030 0.00026 -0.00111 0.00056 -0.00054 2.08976 A7 2.09506 -0.00043 0.00081 0.00001 0.00083 2.09589 A8 1.73638 -0.00095 0.00083 0.00063 0.00146 1.73784 A9 2.00883 -0.00039 0.00054 -0.00072 -0.00017 2.00865 A10 1.64476 0.00041 -0.00070 -0.00134 -0.00204 1.64273 A11 1.72420 0.00186 -0.00082 0.00097 0.00014 1.72435 A12 2.09124 -0.00034 -0.00059 -0.00038 -0.00097 2.09027 A13 2.09308 -0.00014 0.00061 0.00042 0.00103 2.09411 A14 2.15399 0.00193 0.00305 0.00079 0.00385 2.15784 A15 2.00756 0.00017 -0.00059 0.00018 -0.00041 2.00715 A16 1.64421 -0.00039 -0.00163 -0.00079 -0.00241 1.64179 A17 1.41544 -0.00047 -0.00207 -0.00137 -0.00344 1.41200 A18 1.73212 -0.00075 -0.00013 -0.00072 -0.00086 1.73126 A19 1.51176 -0.00078 -0.00018 0.00003 -0.00017 1.51159 A20 2.06186 -0.00025 -0.00015 -0.00001 -0.00016 2.06170 A21 2.06139 0.00016 -0.00001 -0.00008 -0.00009 2.06130 A22 2.12808 0.00005 -0.00002 0.00023 0.00020 2.12828 A23 1.74285 0.00147 -0.00129 -0.00094 -0.00223 1.74062 A24 1.63539 -0.00010 0.00235 0.00009 0.00244 1.63784 A25 1.73213 -0.00097 -0.00141 -0.00009 -0.00149 1.73064 A26 2.08985 -0.00027 -0.00016 0.00036 0.00021 2.09006 A27 2.09558 -0.00008 0.00060 -0.00045 0.00014 2.09572 A28 2.00625 0.00013 -0.00025 0.00055 0.00030 2.00655 A29 1.44242 -0.00134 -0.00087 -0.00072 -0.00159 1.44082 A30 1.42678 0.00034 0.00145 0.00215 0.00360 1.43038 A31 2.24602 0.00222 -0.00207 -0.00079 -0.00284 2.24318 A32 1.74015 -0.00129 -0.00040 -0.00023 -0.00063 1.73952 A33 1.63627 0.00038 0.00020 0.00127 0.00147 1.63774 A34 2.09054 0.00008 -0.00009 -0.00022 -0.00031 2.09024 A35 2.09409 -0.00021 0.00112 -0.00033 0.00078 2.09487 A36 2.00700 -0.00036 -0.00038 0.00026 -0.00012 2.00688 D1 2.92695 -0.00080 0.00195 -0.00094 0.00101 2.92796 D2 0.24746 0.00066 0.00116 -0.00041 0.00075 0.24821 D3 -1.60254 -0.00082 0.00133 -0.00199 -0.00065 -1.60319 D4 -0.49053 -0.00139 -0.00018 -0.00026 -0.00044 -0.49097 D5 3.11317 0.00007 -0.00097 0.00027 -0.00070 3.11247 D6 1.26317 -0.00141 -0.00081 -0.00131 -0.00210 1.26107 D7 -1.34112 0.00024 0.00332 0.00123 0.00454 -1.33658 D8 2.26258 0.00170 0.00252 0.00176 0.00428 2.26686 D9 0.41258 0.00022 0.00269 0.00019 0.00287 0.41545 D10 -2.93299 -0.00002 0.00086 0.00262 0.00348 -2.92951 D11 -0.25942 -0.00075 -0.00065 0.00321 0.00254 -0.25688 D12 1.61417 -0.00044 0.00207 0.00425 0.00633 1.62050 D13 0.48417 0.00061 0.00297 0.00200 0.00497 0.48914 D14 -3.12544 -0.00011 0.00146 0.00259 0.00403 -3.12142 D15 -1.25186 0.00019 0.00418 0.00363 0.00781 -1.24404 D16 2.14859 0.00054 -0.00148 0.00023 -0.00125 2.14735 D17 0.02538 0.00020 -0.00125 0.00079 -0.00046 0.02493 D18 -1.99080 -0.00010 -0.00148 -0.00113 -0.00261 -1.99341 D19 0.00131 0.00010 -0.00224 0.00023 -0.00200 -0.00069 D20 -2.12190 -0.00023 -0.00201 0.00079 -0.00121 -2.12311 D21 2.14510 -0.00054 -0.00223 -0.00113 -0.00336 2.14174 D22 -0.95443 0.00003 -0.00432 -0.00077 -0.00510 -0.95952 D23 1.15830 0.00000 -0.00415 -0.00054 -0.00470 1.15360 D24 -3.09983 -0.00004 -0.00412 0.00003 -0.00410 -3.10394 D25 1.15982 0.00022 -0.00548 -0.00039 -0.00587 1.15396 D26 -3.01064 0.00018 -0.00530 -0.00017 -0.00547 -3.01610 D27 -0.98559 0.00015 -0.00527 0.00040 -0.00487 -0.99046 D28 -3.09493 0.00020 -0.00520 -0.00125 -0.00644 -3.10137 D29 -0.98220 0.00017 -0.00502 -0.00103 -0.00605 -0.98825 D30 1.04285 0.00014 -0.00499 -0.00046 -0.00545 1.03740 D31 -1.14965 -0.00007 -0.00184 -0.00145 -0.00330 -1.15295 D32 3.02038 -0.00001 -0.00173 -0.00149 -0.00322 3.01716 D33 3.10525 -0.00003 -0.00086 -0.00135 -0.00222 3.10303 D34 0.99209 0.00003 -0.00075 -0.00139 -0.00214 0.98995 D35 -1.61453 0.00075 0.00341 0.00111 0.00451 -1.61002 D36 2.92222 0.00005 0.00145 0.00147 0.00293 2.92514 D37 0.24945 0.00051 0.00107 0.00022 0.00129 0.25074 D38 1.25337 0.00059 0.00265 0.00165 0.00429 1.25765 D39 -0.49307 -0.00011 0.00069 0.00202 0.00270 -0.49037 D40 3.11735 0.00036 0.00031 0.00077 0.00107 3.11841 D41 2.02843 0.00089 -0.00156 -0.00099 -0.00255 2.02588 D42 1.61023 0.00075 -0.00032 -0.00015 -0.00046 1.60977 D43 -2.92694 0.00043 -0.00035 0.00116 0.00081 -2.92614 D44 -0.25411 -0.00083 0.00110 0.00053 0.00164 -0.25247 D45 -0.83954 0.00111 -0.00077 -0.00155 -0.00232 -0.84186 D46 -1.25774 0.00097 0.00047 -0.00070 -0.00023 -1.25797 D47 0.48827 0.00065 0.00044 0.00061 0.00104 0.48932 D48 -3.12208 -0.00062 0.00189 -0.00002 0.00187 -3.12020 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.011432 0.001800 NO RMS Displacement 0.003293 0.001200 NO Predicted change in Energy=-6.390103D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302126 0.333062 0.695521 2 1 0 -2.367928 0.281924 0.834576 3 6 0 -0.734262 1.570415 0.463863 4 6 0 -0.623917 -0.842611 0.438335 5 1 0 0.331211 1.685390 0.517241 6 1 0 -1.298615 2.464974 0.649429 7 1 0 0.447729 -0.861262 0.488519 8 1 0 -1.103143 -1.788079 0.612947 9 6 0 -0.108871 0.414726 -1.995389 10 1 0 0.955967 0.464063 -2.142179 11 6 0 -0.785465 1.590410 -1.735452 12 6 0 -0.676836 -0.822570 -1.760934 13 1 0 -1.857274 1.609461 -1.782227 14 1 0 -0.307145 2.536493 -1.909020 15 1 0 -1.742669 -0.936946 -1.808126 16 1 0 -0.115534 -1.717176 -1.955772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076050 0.000000 3 C 1.381005 2.113410 0.000000 4 C 1.381420 2.112619 2.415682 0.000000 5 H 2.127996 3.058720 1.072987 2.703569 0.000000 6 H 2.132412 2.437912 1.073855 3.382291 1.811507 7 H 2.128674 3.058521 2.703842 1.072982 2.549478 8 H 2.132054 2.435921 3.381978 1.074270 3.759191 9 C 2.944745 3.623490 2.788306 2.787325 2.849837 10 H 3.628868 4.465705 3.297323 3.295828 2.992402 11 C 2.785227 3.289585 2.200001 3.266655 2.516070 12 C 2.785793 3.288825 3.267934 2.199996 3.534982 13 H 2.841938 2.978385 2.511493 3.530541 3.175340 14 H 3.553692 4.105755 2.597365 4.126592 2.649267 15 H 2.841698 2.976654 3.530676 2.511392 4.072463 16 H 3.555395 4.105572 4.128645 2.599051 4.229991 6 7 8 9 10 6 H 0.000000 7 H 3.760246 0.000000 8 H 4.257698 1.810987 0.000000 9 C 3.551629 2.847411 3.555889 0.000000 10 H 4.108510 2.989208 4.111301 1.076040 0.000000 11 C 2.591494 3.532351 4.126752 1.381151 2.113449 12 C 4.123639 2.515190 2.597933 1.381468 2.113485 13 H 2.637603 4.071092 4.224789 2.128319 3.058729 14 H 2.744774 4.226436 5.069107 2.132760 2.438191 15 H 4.220168 3.174610 2.644809 2.128704 3.058930 16 H 5.067260 2.650360 2.752947 2.132280 2.437347 11 12 13 14 15 11 C 0.000000 12 C 2.415558 0.000000 13 H 1.072999 2.703453 0.000000 14 H 1.074238 3.382588 1.810626 0.000000 15 H 2.703526 1.072991 2.549116 3.759746 0.000000 16 H 3.381933 1.073937 3.759027 4.258238 1.810560 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 1.439636 -0.001050 0.305417 2 1 0 1.797482 -0.002677 1.320221 3 6 0 1.072243 1.207133 -0.253592 4 6 0 1.069494 -1.208547 -0.254285 5 1 0 0.901493 1.274375 -1.310770 6 1 0 1.353989 2.127992 0.221595 7 1 0 0.896838 -1.275099 -1.311192 8 1 0 1.357266 -2.129703 0.217642 9 6 0 -1.441192 0.001035 -0.304788 10 1 0 -1.806370 0.000832 -1.316968 11 6 0 -1.068694 1.208495 0.252762 12 6 0 -1.071043 -1.207062 0.253734 13 1 0 -0.892677 1.275486 1.309103 14 1 0 -1.355268 2.130316 -0.218523 15 1 0 -0.894180 -1.273629 1.309953 16 1 0 -1.361226 -2.127917 -0.216542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5624495 3.6639390 2.3305135 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 227.7322940170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.615180225 A.U. after 11 cycles Convg = 0.2071D-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 -0.000150752 -0.000127737 -0.000161018 2 1 0.000034142 0.000110672 0.000125312 3 6 -0.000235893 -0.000080654 -0.011540673 4 6 -0.000240134 0.000054040 -0.011147817 5 1 -0.000062868 0.000114779 -0.000157611 6 1 -0.000033587 0.000199622 0.000415788 7 1 -0.000020341 -0.000001065 -0.000074061 8 1 0.000040851 -0.000040957 -0.000115161 9 6 0.000064064 -0.000009612 0.000172705 10 1 -0.000045180 0.000011863 0.000024188 11 6 0.000223242 -0.000029712 0.011076654 12 6 0.000099182 0.000029483 0.011391999 13 1 0.000055299 -0.000013303 0.000040990 14 1 0.000070428 -0.000018544 -0.000029317 15 1 0.000061138 0.000016630 -0.000052665 16 1 0.000140408 -0.000215504 0.000030688 ------------------------------------------------------------------- Cartesian Forces: Max 0.011540673 RMS 0.003261548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007037075 RMS 0.001218089 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -8.85D-06 DEPred=-6.39D-06 R= 1.38D+00 SS= 1.41D+00 RLast= 3.46D-02 DXNew= 2.9981D+00 1.0387D-01 Trust test= 1.38D+00 RLast= 3.46D-02 DXMaxT set to 1.78D+00 Eigenvalues --- 0.00457 0.01406 0.01583 0.02091 0.02323 Eigenvalues --- 0.02449 0.02737 0.03496 0.04486 0.05388 Eigenvalues --- 0.05977 0.06425 0.06553 0.06786 0.07464 Eigenvalues --- 0.07780 0.08014 0.08238 0.08827 0.09211 Eigenvalues --- 0.09868 0.09941 0.10417 0.13169 0.15615 Eigenvalues --- 0.16960 0.27267 0.35933 0.37114 0.37137 Eigenvalues --- 0.37223 0.37241 0.37376 0.37508 0.39284 Eigenvalues --- 0.40086 0.41081 0.42990 0.45170 0.58959 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.99513231D-06. DIIS coeffs: 1.46522 -0.24676 -0.64249 0.55520 -0.13117 Iteration 1 RMS(Cart)= 0.00145391 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03344 -0.00002 -0.00021 0.00009 -0.00012 2.03332 R2 2.60972 0.00025 0.00007 0.00011 0.00018 2.60991 R3 2.61051 0.00076 0.00013 0.00021 0.00033 2.61083 R4 5.26439 -0.00194 0.00254 0.00008 0.00263 5.26701 R5 5.37003 -0.00109 0.00261 0.00197 0.00458 5.37461 R6 2.02765 0.00033 -0.00015 0.00002 -0.00014 2.02752 R7 2.02929 0.00154 0.00049 -0.00002 0.00048 2.02977 R8 4.15740 -0.00704 0.00000 0.00000 0.00000 4.15740 R9 2.02764 -0.00002 0.00000 -0.00007 -0.00007 2.02758 R10 2.03008 0.00000 -0.00006 0.00004 -0.00002 2.03005 R11 4.15739 -0.00661 -0.00001 0.00000 0.00000 4.15739 R12 4.91149 -0.00208 -0.00063 -0.00075 -0.00139 4.91011 R13 5.38541 -0.00160 -0.00489 -0.00211 -0.00699 5.37842 R14 4.89721 -0.00237 0.00341 0.00196 0.00537 4.90258 R15 2.03342 -0.00005 -0.00010 0.00001 -0.00009 2.03334 R16 2.61000 0.00077 -0.00037 0.00051 0.00014 2.61013 R17 2.61060 -0.00008 0.00031 -0.00035 -0.00004 2.61056 R18 2.02767 -0.00006 -0.00019 0.00006 -0.00013 2.02754 R19 2.03002 0.00002 0.00006 -0.00004 0.00002 2.03004 R20 2.02766 0.00020 -0.00012 0.00003 -0.00009 2.02757 R21 2.02945 0.00096 0.00059 0.00005 0.00065 2.03010 A1 2.06183 -0.00021 0.00000 -0.00008 -0.00009 2.06174 A2 2.05996 0.00012 0.00096 0.00024 0.00120 2.06116 A3 1.89289 0.00034 0.00244 0.00092 0.00337 1.89626 A4 2.12872 -0.00004 -0.00096 0.00016 -0.00079 2.12793 A5 1.70265 0.00105 -0.00149 0.00026 -0.00123 1.70141 A6 2.08976 0.00025 0.00027 0.00033 0.00061 2.09037 A7 2.09589 -0.00043 -0.00015 -0.00017 -0.00033 2.09557 A8 1.73784 -0.00101 0.00124 -0.00022 0.00104 1.73888 A9 2.00865 -0.00036 -0.00102 -0.00008 -0.00109 2.00756 A10 1.64273 0.00043 -0.00115 -0.00115 -0.00231 1.64042 A11 1.72435 0.00189 0.00185 0.00116 0.00300 1.72735 A12 2.09027 -0.00030 -0.00057 0.00018 -0.00039 2.08988 A13 2.09411 -0.00019 0.00105 0.00008 0.00115 2.09525 A14 2.15784 0.00190 0.00143 0.00008 0.00152 2.15936 A15 2.00715 0.00016 -0.00007 -0.00012 -0.00019 2.00696 A16 1.64179 -0.00032 -0.00076 -0.00076 -0.00152 1.64027 A17 1.41200 -0.00048 -0.00064 -0.00102 -0.00166 1.41034 A18 1.73126 -0.00067 -0.00153 0.00045 -0.00108 1.73018 A19 1.51159 -0.00072 -0.00192 0.00054 -0.00138 1.51022 A20 2.06170 -0.00023 -0.00018 -0.00016 -0.00034 2.06136 A21 2.06130 0.00019 0.00021 -0.00033 -0.00011 2.06118 A22 2.12828 0.00000 -0.00001 0.00049 0.00047 2.12875 A23 1.74062 0.00150 -0.00093 -0.00024 -0.00116 1.73946 A24 1.63784 -0.00014 0.00067 0.00007 0.00074 1.63858 A25 1.73064 -0.00096 -0.00022 0.00007 -0.00016 1.73048 A26 2.09006 -0.00029 0.00033 -0.00007 0.00025 2.09032 A27 2.09572 -0.00005 -0.00051 0.00008 -0.00043 2.09529 A28 2.00655 0.00014 0.00044 0.00004 0.00048 2.00703 A29 1.44082 -0.00133 -0.00030 -0.00037 -0.00067 1.44016 A30 1.43038 0.00033 0.00015 0.00096 0.00110 1.43148 A31 2.24318 0.00223 -0.00093 -0.00043 -0.00137 2.24181 A32 1.73952 -0.00125 -0.00041 -0.00026 -0.00065 1.73887 A33 1.63774 0.00040 0.00006 0.00078 0.00083 1.63857 A34 2.09024 0.00010 -0.00039 0.00019 -0.00020 2.09003 A35 2.09487 -0.00026 0.00064 -0.00021 0.00043 2.09530 A36 2.00688 -0.00033 0.00016 0.00001 0.00016 2.00705 D1 2.92796 -0.00078 -0.00112 0.00032 -0.00080 2.92716 D2 0.24821 0.00066 0.00133 0.00012 0.00146 0.24967 D3 -1.60319 -0.00082 -0.00165 -0.00108 -0.00273 -1.60592 D4 -0.49097 -0.00130 -0.00093 0.00167 0.00074 -0.49023 D5 3.11247 0.00013 0.00152 0.00147 0.00300 3.11547 D6 1.26107 -0.00134 -0.00146 0.00027 -0.00119 1.25988 D7 -1.33658 0.00024 0.00083 0.00157 0.00240 -1.33418 D8 2.26686 0.00167 0.00328 0.00137 0.00466 2.27152 D9 0.41545 0.00020 0.00031 0.00016 0.00048 0.41593 D10 -2.92951 -0.00002 0.00187 0.00021 0.00208 -2.92743 D11 -0.25688 -0.00077 0.00287 0.00052 0.00339 -0.25349 D12 1.62050 -0.00044 0.00221 0.00144 0.00364 1.62414 D13 0.48914 0.00055 0.00182 -0.00109 0.00073 0.48987 D14 -3.12142 -0.00020 0.00282 -0.00078 0.00204 -3.11938 D15 -1.24404 0.00013 0.00216 0.00014 0.00229 -1.24175 D16 2.14735 0.00056 0.00039 0.00022 0.00062 2.14796 D17 0.02493 0.00021 0.00076 0.00017 0.00093 0.02586 D18 -1.99341 -0.00014 0.00067 -0.00053 0.00013 -1.99328 D19 -0.00069 0.00016 0.00020 -0.00016 0.00005 -0.00064 D20 -2.12311 -0.00019 0.00057 -0.00021 0.00036 -2.12275 D21 2.14174 -0.00054 0.00048 -0.00091 -0.00044 2.14130 D22 -0.95952 0.00008 -0.00102 0.00017 -0.00085 -0.96037 D23 1.15360 0.00001 -0.00069 0.00007 -0.00062 1.15299 D24 -3.10394 -0.00003 -0.00013 0.00014 0.00001 -3.10393 D25 1.15396 0.00025 -0.00078 0.00019 -0.00058 1.15337 D26 -3.01610 0.00018 -0.00045 0.00009 -0.00035 -3.01646 D27 -0.99046 0.00014 0.00010 0.00016 0.00027 -0.99019 D28 -3.10137 0.00026 -0.00177 0.00006 -0.00172 -3.10309 D29 -0.98825 0.00019 -0.00144 -0.00004 -0.00149 -0.98973 D30 1.03740 0.00015 -0.00089 0.00003 -0.00086 1.03654 D31 -1.15295 -0.00008 0.00019 -0.00028 -0.00009 -1.15304 D32 3.01716 -0.00005 0.00065 -0.00061 0.00004 3.01719 D33 3.10303 -0.00007 0.00068 -0.00007 0.00060 3.10363 D34 0.98995 -0.00004 0.00114 -0.00040 0.00073 0.99068 D35 -1.61002 0.00073 0.00111 0.00036 0.00147 -1.60855 D36 2.92514 0.00006 0.00079 0.00044 0.00123 2.92637 D37 0.25074 0.00053 0.00005 0.00032 0.00037 0.25111 D38 1.25765 0.00058 0.00122 0.00030 0.00153 1.25918 D39 -0.49037 -0.00009 0.00090 0.00039 0.00129 -0.48908 D40 3.11841 0.00038 0.00017 0.00026 0.00043 3.11884 D41 2.02588 0.00092 -0.00116 -0.00021 -0.00138 2.02450 D42 1.60977 0.00073 -0.00078 -0.00018 -0.00096 1.60880 D43 -2.92614 0.00047 -0.00107 0.00064 -0.00043 -2.92656 D44 -0.25247 -0.00081 -0.00006 0.00062 0.00055 -0.25192 D45 -0.84186 0.00113 -0.00122 -0.00018 -0.00140 -0.84326 D46 -1.25797 0.00094 -0.00084 -0.00014 -0.00099 -1.25896 D47 0.48932 0.00068 -0.00113 0.00067 -0.00046 0.48886 D48 -3.12020 -0.00060 -0.00012 0.00065 0.00053 -3.11968 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.007442 0.001800 NO RMS Displacement 0.001454 0.001200 NO Predicted change in Energy=-2.175775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302762 0.333235 0.696267 2 1 0 -2.368123 0.283099 0.838514 3 6 0 -0.734465 1.570232 0.463201 4 6 0 -0.624768 -0.842535 0.438026 5 1 0 0.331083 1.685034 0.513966 6 1 0 -1.297400 2.465285 0.652129 7 1 0 0.446895 -0.860824 0.487205 8 1 0 -1.103248 -1.788605 0.611346 9 6 0 -0.108737 0.414743 -1.994702 10 1 0 0.956288 0.464556 -2.139635 11 6 0 -0.785967 1.590441 -1.736105 12 6 0 -0.676408 -0.822861 -1.761276 13 1 0 -1.857681 1.609325 -1.783524 14 1 0 -0.307215 2.536351 -1.909495 15 1 0 -1.742096 -0.937524 -1.809964 16 1 0 -0.114273 -1.717680 -1.954622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381103 2.113389 0.000000 4 C 1.381593 2.113463 2.415391 0.000000 5 H 2.128390 3.058834 1.072915 2.703336 0.000000 6 H 2.132514 2.437853 1.074108 3.382299 1.811032 7 H 2.128563 3.058807 2.703002 1.072947 2.548631 8 H 2.132890 2.437923 3.382268 1.074258 3.759383 9 C 2.945107 3.626192 2.787109 2.786611 2.846137 10 H 3.628069 4.466991 3.294832 3.294322 2.986979 11 C 2.786410 3.292572 2.200002 3.266834 2.513875 12 C 2.787183 3.293016 3.267807 2.199996 3.532888 13 H 2.843538 2.982367 2.512154 3.530861 3.174095 14 H 3.554551 4.108047 2.597232 4.126569 2.646758 15 H 2.844123 2.982661 3.531493 2.512151 4.071429 16 H 3.556117 4.109083 4.128059 2.598316 4.227379 6 7 8 9 10 6 H 0.000000 7 H 3.759357 0.000000 8 H 4.258514 1.810837 0.000000 9 C 3.552936 2.845287 3.554614 0.000000 10 H 4.108037 2.986034 4.109296 1.075995 0.000000 11 C 2.594336 3.531537 4.126639 1.381224 2.113269 12 C 4.125779 2.513745 2.596958 1.381449 2.113360 13 H 2.641777 4.070494 4.224986 2.128480 3.058714 14 H 2.747259 4.225358 5.068881 2.132575 2.437569 15 H 4.223596 3.174043 2.644846 2.128524 3.058722 16 H 5.068741 2.647949 2.750872 2.132807 2.437721 11 12 13 14 15 11 C 0.000000 12 C 2.415918 0.000000 13 H 1.072929 2.703965 0.000000 14 H 1.074250 3.382688 1.810854 0.000000 15 H 2.703746 1.072944 2.549608 3.759867 0.000000 16 H 3.382689 1.074281 3.760015 4.258644 1.810905 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 -1.440609 0.001559 0.305238 2 1 0 -1.801783 0.002307 1.318794 3 6 0 -1.072204 -1.206399 -0.253834 4 6 0 -1.068682 1.208990 -0.253850 5 1 0 -0.898591 -1.273473 -1.310483 6 1 0 -1.357560 -2.127596 0.219111 7 1 0 -0.894668 1.275155 -1.310522 8 1 0 -1.354719 2.130916 0.217601 9 6 0 1.440623 -0.001792 -0.304798 10 1 0 1.804349 -0.002208 -1.317452 11 6 0 1.068506 -1.209120 0.253473 12 6 0 1.071986 1.206796 0.253612 13 1 0 0.892771 -1.275898 1.309803 14 1 0 1.354665 -2.130874 -0.218222 15 1 0 0.896315 1.273707 1.309960 16 1 0 1.361501 2.127764 -0.217640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5623052 3.6635731 2.3302664 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 227.7234513783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.615184117 A.U. after 13 cycles Convg = 0.7278D-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 0.000089290 -0.000245794 -0.000235022 2 1 0.000008929 0.000028681 0.000044797 3 6 -0.000319453 0.000179654 -0.011345674 4 6 -0.000315878 0.000131100 -0.011218279 5 1 -0.000010515 0.000021274 -0.000064274 6 1 -0.000012220 0.000064330 0.000214740 7 1 -0.000008768 -0.000012173 -0.000046216 8 1 -0.000016302 0.000014958 0.000015957 9 6 0.000024460 -0.000028308 0.000060993 10 1 -0.000004405 0.000008275 -0.000004827 11 6 0.000286617 -0.000127474 0.011182081 12 6 0.000206661 -0.000041246 0.011410002 13 1 0.000014360 -0.000003346 0.000008778 14 1 0.000020488 -0.000010173 -0.000020618 15 1 0.000022142 -0.000013896 -0.000027742 16 1 0.000014595 0.000034140 0.000025303 ------------------------------------------------------------------- Cartesian Forces: Max 0.011410002 RMS 0.003260847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007008235 RMS 0.001209156 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -3.89D-06 DEPred=-2.18D-06 R= 1.79D+00 SS= 1.41D+00 RLast= 1.65D-02 DXNew= 2.9981D+00 4.9547D-02 Trust test= 1.79D+00 RLast= 1.65D-02 DXMaxT set to 1.78D+00 Eigenvalues --- 0.00461 0.01329 0.01446 0.02084 0.02306 Eigenvalues --- 0.02490 0.02616 0.03040 0.04316 0.05466 Eigenvalues --- 0.05682 0.06054 0.06489 0.06755 0.07448 Eigenvalues --- 0.07827 0.08040 0.08253 0.08546 0.09221 Eigenvalues --- 0.09662 0.10213 0.10417 0.13606 0.15624 Eigenvalues --- 0.16962 0.27976 0.35568 0.37126 0.37158 Eigenvalues --- 0.37206 0.37244 0.37389 0.37434 0.39409 Eigenvalues --- 0.40347 0.41221 0.43017 0.45042 0.57890 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.14029657D-06. DIIS coeffs: 1.77155 -0.79965 -0.30560 0.51087 -0.17717 Iteration 1 RMS(Cart)= 0.00072035 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000348 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03332 0.00000 -0.00001 -0.00001 -0.00002 2.03329 R2 2.60991 0.00022 0.00007 0.00013 0.00019 2.61010 R3 2.61083 0.00057 -0.00016 -0.00021 -0.00037 2.61047 R4 5.26701 -0.00200 -0.00028 -0.00025 -0.00053 5.26648 R5 5.37461 -0.00114 0.00123 -0.00031 0.00091 5.37553 R6 2.02752 0.00036 -0.00006 0.00001 -0.00005 2.02747 R7 2.02977 0.00144 0.00027 0.00001 0.00028 2.03005 R8 4.15740 -0.00701 0.00000 0.00000 0.00000 4.15740 R9 2.02758 -0.00001 -0.00010 0.00005 -0.00005 2.02753 R10 2.03005 0.00000 0.00000 -0.00003 -0.00003 2.03002 R11 4.15739 -0.00655 0.00000 0.00000 0.00000 4.15739 R12 4.91011 -0.00207 -0.00042 -0.00035 -0.00077 4.90934 R13 5.37842 -0.00152 -0.00210 -0.00073 -0.00283 5.37559 R14 4.90258 -0.00245 0.00341 0.00098 0.00439 4.90697 R15 2.03334 0.00000 -0.00001 0.00000 -0.00001 2.03333 R16 2.61013 0.00070 0.00002 -0.00005 -0.00003 2.61010 R17 2.61056 -0.00013 -0.00008 0.00004 -0.00004 2.61052 R18 2.02754 -0.00001 -0.00004 -0.00004 -0.00007 2.02747 R19 2.03004 0.00000 -0.00004 0.00005 0.00001 2.03005 R20 2.02757 0.00025 -0.00008 0.00001 -0.00006 2.02751 R21 2.03010 0.00071 -0.00002 0.00000 -0.00002 2.03008 A1 2.06174 -0.00019 -0.00037 -0.00002 -0.00040 2.06134 A2 2.06116 0.00005 0.00030 -0.00001 0.00028 2.06144 A3 1.89626 0.00027 0.00143 0.00009 0.00152 1.89778 A4 2.12793 0.00000 0.00048 0.00006 0.00054 2.12847 A5 1.70141 0.00107 0.00015 -0.00005 0.00010 1.70151 A6 2.09037 0.00019 0.00074 -0.00044 0.00029 2.09066 A7 2.09557 -0.00041 -0.00037 -0.00002 -0.00040 2.09517 A8 1.73888 -0.00105 0.00017 0.00001 0.00017 1.73906 A9 2.00756 -0.00031 -0.00069 0.00023 -0.00046 2.00710 A10 1.64042 0.00046 -0.00136 -0.00005 -0.00141 1.63901 A11 1.72735 0.00186 0.00191 0.00058 0.00249 1.72984 A12 2.08988 -0.00029 -0.00001 0.00025 0.00024 2.09012 A13 2.09525 -0.00025 0.00041 -0.00026 0.00014 2.09539 A14 2.15936 0.00184 -0.00004 -0.00001 -0.00006 2.15930 A15 2.00696 0.00018 0.00004 0.00002 0.00006 2.00702 A16 1.64027 -0.00031 -0.00061 -0.00018 -0.00080 1.63947 A17 1.41034 -0.00044 -0.00072 -0.00025 -0.00097 1.40937 A18 1.73018 -0.00062 -0.00029 0.00023 -0.00005 1.73013 A19 1.51022 -0.00062 -0.00023 0.00025 0.00003 1.51025 A20 2.06136 -0.00020 -0.00015 0.00002 -0.00013 2.06123 A21 2.06118 0.00021 -0.00022 0.00020 -0.00003 2.06116 A22 2.12875 -0.00005 0.00044 -0.00021 0.00024 2.12899 A23 1.73946 0.00153 -0.00034 -0.00006 -0.00040 1.73906 A24 1.63858 -0.00014 -0.00026 0.00035 0.00010 1.63868 A25 1.73048 -0.00098 0.00028 0.00001 0.00029 1.73077 A26 2.09032 -0.00029 0.00015 -0.00002 0.00013 2.09044 A27 2.09529 -0.00004 -0.00031 0.00000 -0.00031 2.09498 A28 2.00703 0.00012 0.00032 -0.00011 0.00021 2.00723 A29 1.44016 -0.00130 -0.00031 0.00009 -0.00022 1.43994 A30 1.43148 0.00034 0.00076 -0.00004 0.00072 1.43220 A31 2.24181 0.00225 -0.00024 -0.00022 -0.00046 2.24135 A32 1.73887 -0.00124 -0.00028 0.00005 -0.00024 1.73863 A33 1.63857 0.00038 0.00075 -0.00011 0.00065 1.63922 A34 2.09003 0.00012 -0.00004 0.00021 0.00017 2.09021 A35 2.09530 -0.00031 -0.00023 0.00002 -0.00021 2.09508 A36 2.00705 -0.00032 0.00019 -0.00012 0.00007 2.00712 D1 2.92716 -0.00075 -0.00073 0.00008 -0.00065 2.92651 D2 0.24967 0.00063 0.00026 0.00059 0.00085 0.25052 D3 -1.60592 -0.00078 -0.00203 -0.00010 -0.00213 -1.60806 D4 -0.49023 -0.00129 0.00098 0.00016 0.00114 -0.48908 D5 3.11547 0.00009 0.00197 0.00068 0.00264 3.11811 D6 1.25988 -0.00133 -0.00032 -0.00001 -0.00034 1.25953 D7 -1.33418 0.00021 0.00094 0.00014 0.00108 -1.33310 D8 2.27152 0.00159 0.00193 0.00065 0.00258 2.27410 D9 0.41593 0.00017 -0.00036 -0.00004 -0.00040 0.41552 D10 -2.92743 -0.00002 0.00100 -0.00002 0.00098 -2.92645 D11 -0.25349 -0.00083 0.00204 0.00001 0.00206 -0.25143 D12 1.62414 -0.00045 0.00204 0.00014 0.00218 1.62632 D13 0.48987 0.00056 -0.00061 -0.00010 -0.00071 0.48916 D14 -3.11938 -0.00025 0.00044 -0.00007 0.00037 -3.11901 D15 -1.24175 0.00013 0.00044 0.00006 0.00049 -1.24126 D16 2.14796 0.00059 0.00069 0.00013 0.00082 2.14878 D17 0.02586 0.00023 0.00083 -0.00007 0.00076 0.02662 D18 -1.99328 -0.00014 0.00002 0.00016 0.00018 -1.99310 D19 -0.00064 0.00018 0.00050 0.00015 0.00065 0.00001 D20 -2.12275 -0.00018 0.00065 -0.00005 0.00059 -2.12216 D21 2.14130 -0.00055 -0.00017 0.00018 0.00001 2.14131 D22 -0.96037 0.00008 0.00070 -0.00009 0.00060 -0.95977 D23 1.15299 0.00003 0.00072 -0.00004 0.00069 1.15367 D24 -3.10393 -0.00003 0.00104 -0.00008 0.00096 -3.10297 D25 1.15337 0.00019 0.00116 -0.00056 0.00060 1.15397 D26 -3.01646 0.00014 0.00119 -0.00051 0.00068 -3.01578 D27 -0.99019 0.00008 0.00150 -0.00055 0.00096 -0.98923 D28 -3.10309 0.00026 0.00046 -0.00025 0.00021 -3.10288 D29 -0.98973 0.00021 0.00049 -0.00019 0.00029 -0.98944 D30 1.03654 0.00015 0.00081 -0.00023 0.00057 1.03711 D31 -1.15304 -0.00009 0.00007 -0.00011 -0.00005 -1.15309 D32 3.01719 -0.00008 -0.00002 -0.00032 -0.00034 3.01685 D33 3.10363 -0.00011 0.00019 -0.00014 0.00007 3.10369 D34 0.99068 -0.00010 0.00011 -0.00034 -0.00022 0.99045 D35 -1.60855 0.00073 0.00004 0.00007 0.00011 -1.60844 D36 2.92637 0.00004 0.00051 -0.00031 0.00020 2.92657 D37 0.25111 0.00054 0.00005 0.00004 0.00009 0.25120 D38 1.25918 0.00058 0.00029 0.00015 0.00044 1.25962 D39 -0.48908 -0.00011 0.00076 -0.00023 0.00053 -0.48855 D40 3.11884 0.00039 0.00030 0.00012 0.00042 3.11927 D41 2.02450 0.00092 -0.00035 -0.00011 -0.00046 2.02404 D42 1.60880 0.00076 -0.00034 -0.00012 -0.00046 1.60835 D43 -2.92656 0.00048 0.00037 -0.00016 0.00021 -2.92635 D44 -0.25192 -0.00083 0.00022 0.00009 0.00031 -0.25160 D45 -0.84326 0.00114 -0.00061 -0.00016 -0.00077 -0.84403 D46 -1.25896 0.00097 -0.00060 -0.00017 -0.00077 -1.25973 D47 0.48886 0.00069 0.00010 -0.00021 -0.00010 0.48876 D48 -3.11968 -0.00062 -0.00004 0.00003 -0.00001 -3.11968 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.004054 0.001800 NO RMS Displacement 0.000720 0.001200 YES Predicted change in Energy=-6.354165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302674 0.333079 0.696054 2 1 0 -2.367795 0.283145 0.840065 3 6 0 -0.734886 1.570398 0.462846 4 6 0 -0.624902 -0.842640 0.438036 5 1 0 0.330637 1.685721 0.512353 6 1 0 -1.297731 2.465151 0.654274 7 1 0 0.446771 -0.861090 0.486375 8 1 0 -1.103424 -1.788687 0.611267 9 6 0 -0.108670 0.414672 -1.994324 10 1 0 0.956431 0.464423 -2.138688 11 6 0 -0.785861 1.590536 -1.736473 12 6 0 -0.676500 -0.822905 -1.761267 13 1 0 -1.857516 1.609645 -1.784253 14 1 0 -0.306634 2.536167 -1.910099 15 1 0 -1.742103 -0.937746 -1.810675 16 1 0 -0.114023 -1.717595 -1.954160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075971 0.000000 3 C 1.381205 2.113222 0.000000 4 C 1.381399 2.113455 2.415670 0.000000 5 H 2.128636 3.058783 1.072889 2.703921 0.000000 6 H 2.132487 2.437357 1.074255 3.382446 1.810866 7 H 2.128512 3.058782 2.703516 1.072922 2.549589 8 H 2.132787 2.437923 3.382499 1.074242 3.760030 9 C 2.944561 3.626942 2.786670 2.786342 2.844642 10 H 3.627199 4.467249 3.294193 3.293711 2.985164 11 C 2.786662 3.293985 2.200002 3.267222 2.512538 12 C 2.786901 3.294048 3.267718 2.199996 3.532263 13 H 2.844186 2.984465 2.512228 3.531516 3.173043 14 H 3.554958 4.109489 2.597494 4.126908 2.645307 15 H 2.844607 2.984709 3.531879 2.512744 4.071277 16 H 3.555529 4.109762 4.127745 2.597911 4.226578 6 7 8 9 10 6 H 0.000000 7 H 3.759701 0.000000 8 H 4.258491 1.810839 0.000000 9 C 3.554350 2.844283 3.554353 0.000000 10 H 4.109111 2.984576 4.108741 1.075990 0.000000 11 C 2.596658 3.531417 4.126969 1.381207 2.113170 12 C 4.126994 2.512984 2.596905 1.381428 2.113321 13 H 2.644175 4.070629 4.225616 2.128510 3.058669 14 H 2.750150 4.225170 5.069174 2.132376 2.437152 15 H 4.225299 3.173876 2.645338 2.128583 3.058718 16 H 5.069561 2.646564 2.750524 2.132651 2.437442 11 12 13 14 15 11 C 0.000000 12 C 2.416045 0.000000 13 H 1.072889 2.704187 0.000000 14 H 1.074255 3.382650 1.810943 0.000000 15 H 2.704092 1.072912 2.550141 3.760124 0.000000 16 H 3.382674 1.074271 3.760208 4.258349 1.810911 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 -1.440472 0.001148 0.304971 2 1 0 -1.803444 0.001536 1.317871 3 6 0 -1.071492 -1.207001 -0.253558 4 6 0 -1.069205 1.208668 -0.253886 5 1 0 -0.896487 -1.274504 -1.309923 6 1 0 -1.358983 -2.128036 0.218742 7 1 0 -0.894265 1.275084 -1.310364 8 1 0 -1.355577 2.130453 0.217600 9 6 0 1.440256 -0.001172 -0.304815 10 1 0 1.803566 -0.001375 -1.317614 11 6 0 1.069277 -1.208809 0.253504 12 6 0 1.071411 1.207235 0.253798 13 1 0 0.893806 -1.275889 1.309819 14 1 0 1.356174 -2.130144 -0.218572 15 1 0 0.896302 1.274252 1.310200 16 1 0 1.360259 2.128203 -0.217841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619322 3.6639722 2.3302188 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 227.7244342293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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) = -231.615185218 A.U. after 9 cycles Convg = 0.7280D-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 0.000044584 -0.000070187 -0.000048918 2 1 -0.000006543 -0.000009512 -0.000001274 3 6 -0.000295732 0.000195750 -0.011279489 4 6 -0.000275193 0.000080693 -0.011328779 5 1 0.000010271 -0.000019852 0.000003218 6 1 0.000006405 -0.000007755 0.000056116 7 1 -0.000004123 -0.000007132 -0.000017206 8 1 -0.000021768 0.000013467 0.000046132 9 6 0.000008892 -0.000086776 -0.000024133 10 1 0.000002230 -0.000000075 -0.000003863 11 6 0.000260980 -0.000102853 0.011247873 12 6 0.000283315 -0.000002485 0.011345122 13 1 -0.000008831 0.000002944 -0.000015953 14 1 -0.000008366 0.000003363 0.000001627 15 1 -0.000000538 -0.000006705 0.000002968 16 1 0.000004416 0.000017116 0.000016558 ------------------------------------------------------------------- Cartesian Forces: Max 0.011345122 RMS 0.003263393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006978467 RMS 0.001204932 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -1.10D-06 DEPred=-6.35D-07 R= 1.73D+00 SS= 1.41D+00 RLast= 9.26D-03 DXNew= 2.9981D+00 2.7790D-02 Trust test= 1.73D+00 RLast= 9.26D-03 DXMaxT set to 1.78D+00 Eigenvalues --- 0.00459 0.01301 0.01415 0.02084 0.02235 Eigenvalues --- 0.02375 0.02533 0.02819 0.04181 0.04956 Eigenvalues --- 0.05608 0.06036 0.06473 0.06770 0.07352 Eigenvalues --- 0.07855 0.08050 0.08248 0.08543 0.09209 Eigenvalues --- 0.09375 0.10113 0.10515 0.13151 0.15574 Eigenvalues --- 0.16997 0.28105 0.35950 0.37130 0.37164 Eigenvalues --- 0.37227 0.37246 0.37399 0.37583 0.39574 Eigenvalues --- 0.40265 0.41110 0.43087 0.44924 0.58647 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.86875511D-06. DIIS coeffs: 1.49494 -0.64540 0.09193 0.12893 -0.07041 Iteration 1 RMS(Cart)= 0.00022490 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000107 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03329 0.00001 0.00001 0.00001 0.00002 2.03332 R2 2.61010 0.00016 0.00003 0.00005 0.00008 2.61018 R3 2.61047 0.00064 -0.00014 0.00001 -0.00013 2.61034 R4 5.26648 -0.00195 -0.00038 -0.00003 -0.00040 5.26608 R5 5.37553 -0.00113 0.00031 -0.00039 -0.00008 5.37545 R6 2.02747 0.00036 0.00000 0.00000 0.00000 2.02747 R7 2.03005 0.00139 0.00002 -0.00003 -0.00002 2.03003 R8 4.15740 -0.00698 0.00000 0.00000 0.00000 4.15740 R9 2.02753 0.00000 0.00000 -0.00003 -0.00003 2.02750 R10 2.03002 0.00001 -0.00001 0.00003 0.00002 2.03004 R11 4.15739 -0.00654 0.00000 0.00000 0.00000 4.15739 R12 4.90934 -0.00206 -0.00031 -0.00013 -0.00043 4.90891 R13 5.37559 -0.00147 -0.00066 0.00003 -0.00063 5.37496 R14 4.90697 -0.00253 0.00094 0.00040 0.00135 4.90832 R15 2.03333 0.00000 0.00002 -0.00002 0.00000 2.03333 R16 2.61010 0.00072 0.00001 0.00011 0.00011 2.61021 R17 2.61052 -0.00018 -0.00004 -0.00014 -0.00018 2.61034 R18 2.02747 0.00001 -0.00001 0.00003 0.00002 2.02749 R19 2.03005 0.00000 0.00000 -0.00001 0.00000 2.03005 R20 2.02751 0.00027 0.00001 -0.00002 -0.00001 2.02750 R21 2.03008 0.00071 0.00001 -0.00003 -0.00001 2.03006 A1 2.06134 -0.00016 -0.00011 0.00003 -0.00008 2.06126 A2 2.06144 0.00004 -0.00002 -0.00010 -0.00012 2.06132 A3 1.89778 0.00025 0.00023 0.00002 0.00025 1.89803 A4 2.12847 -0.00002 0.00025 0.00005 0.00030 2.12877 A5 1.70151 0.00105 0.00015 -0.00009 0.00006 1.70156 A6 2.09066 0.00017 -0.00006 -0.00013 -0.00019 2.09047 A7 2.09517 -0.00041 -0.00009 -0.00002 -0.00010 2.09506 A8 1.73906 -0.00103 -0.00009 0.00004 -0.00006 1.73900 A9 2.00710 -0.00028 0.00007 -0.00001 0.00006 2.00716 A10 1.63901 0.00049 -0.00030 0.00008 -0.00022 1.63879 A11 1.72984 0.00181 0.00055 0.00025 0.00080 1.73064 A12 2.09012 -0.00028 0.00020 -0.00005 0.00015 2.09027 A13 2.09539 -0.00026 -0.00017 -0.00002 -0.00019 2.09520 A14 2.15930 0.00184 -0.00011 0.00000 -0.00011 2.15919 A15 2.00702 0.00018 0.00002 0.00003 0.00006 2.00708 A16 1.63947 -0.00029 -0.00023 -0.00001 -0.00024 1.63923 A17 1.40937 -0.00043 -0.00038 0.00002 -0.00036 1.40901 A18 1.73013 -0.00061 0.00027 0.00010 0.00037 1.73050 A19 1.51025 -0.00062 0.00038 0.00007 0.00045 1.51070 A20 2.06123 -0.00019 -0.00002 0.00005 0.00003 2.06126 A21 2.06116 0.00020 0.00002 0.00001 0.00003 2.06119 A22 2.12899 -0.00006 0.00003 -0.00009 -0.00007 2.12892 A23 1.73906 0.00153 -0.00006 0.00000 -0.00006 1.73900 A24 1.63868 -0.00013 0.00006 0.00015 0.00022 1.63889 A25 1.73077 -0.00099 0.00008 -0.00005 0.00004 1.73081 A26 2.09044 -0.00028 0.00000 -0.00004 -0.00004 2.09040 A27 2.09498 -0.00004 -0.00002 0.00005 0.00003 2.09501 A28 2.00723 0.00011 -0.00001 -0.00006 -0.00007 2.00716 A29 1.43994 -0.00129 -0.00005 0.00012 0.00007 1.44000 A30 1.43220 0.00031 0.00033 -0.00018 0.00015 1.43235 A31 2.24135 0.00225 -0.00016 -0.00006 -0.00022 2.24112 A32 1.73863 -0.00123 -0.00002 0.00018 0.00016 1.73879 A33 1.63922 0.00036 0.00024 -0.00019 0.00005 1.63927 A34 2.09021 0.00012 0.00018 -0.00010 0.00008 2.09029 A35 2.09508 -0.00031 -0.00016 0.00010 -0.00006 2.09503 A36 2.00712 -0.00032 -0.00003 0.00002 -0.00001 2.00711 D1 2.92651 -0.00074 0.00002 -0.00002 0.00000 2.92651 D2 0.25052 0.00062 0.00017 0.00038 0.00055 0.25107 D3 -1.60806 -0.00075 -0.00041 0.00006 -0.00034 -1.60840 D4 -0.48908 -0.00132 0.00051 -0.00012 0.00039 -0.48869 D5 3.11811 0.00004 0.00066 0.00028 0.00094 3.11905 D6 1.25953 -0.00133 0.00009 -0.00004 0.00005 1.25958 D7 -1.33310 0.00019 0.00035 -0.00004 0.00031 -1.33279 D8 2.27410 0.00155 0.00050 0.00036 0.00085 2.27496 D9 0.41552 0.00018 -0.00007 0.00004 -0.00004 0.41548 D10 -2.92645 -0.00002 0.00009 0.00007 0.00016 -2.92629 D11 -0.25143 -0.00086 0.00022 0.00000 0.00023 -0.25121 D12 1.62632 -0.00048 0.00053 0.00009 0.00062 1.62694 D13 0.48916 0.00058 -0.00039 0.00015 -0.00024 0.48892 D14 -3.11901 -0.00025 -0.00025 0.00008 -0.00017 -3.11918 D15 -1.24126 0.00013 0.00005 0.00017 0.00022 -1.24103 D16 2.14878 0.00060 0.00015 -0.00002 0.00014 2.14892 D17 0.02662 0.00023 0.00003 0.00007 0.00010 0.02672 D18 -1.99310 -0.00012 -0.00016 0.00020 0.00004 -1.99306 D19 0.00001 0.00017 0.00012 -0.00001 0.00011 0.00011 D20 -2.12216 -0.00020 0.00000 0.00007 0.00007 -2.12209 D21 2.14131 -0.00055 -0.00020 0.00020 0.00001 2.14132 D22 -0.95977 0.00006 0.00014 -0.00008 0.00006 -0.95971 D23 1.15367 0.00002 0.00014 -0.00008 0.00006 1.15373 D24 -3.10297 -0.00005 0.00016 -0.00012 0.00004 -3.10293 D25 1.15397 0.00016 -0.00001 -0.00018 -0.00020 1.15377 D26 -3.01578 0.00012 -0.00001 -0.00018 -0.00020 -3.01598 D27 -0.98923 0.00005 0.00001 -0.00022 -0.00022 -0.98945 D28 -3.10288 0.00026 0.00008 -0.00014 -0.00006 -3.10294 D29 -0.98944 0.00021 0.00008 -0.00014 -0.00006 -0.98950 D30 1.03711 0.00014 0.00010 -0.00018 -0.00008 1.03703 D31 -1.15309 -0.00009 -0.00018 -0.00004 -0.00022 -1.15330 D32 3.01685 -0.00008 -0.00042 0.00007 -0.00034 3.01651 D33 3.10369 -0.00012 -0.00019 -0.00009 -0.00028 3.10341 D34 0.99045 -0.00010 -0.00043 0.00003 -0.00041 0.99004 D35 -1.60844 0.00073 0.00002 0.00006 0.00008 -1.60837 D36 2.92657 0.00003 -0.00001 -0.00012 -0.00013 2.92644 D37 0.25120 0.00053 0.00008 0.00002 0.00009 0.25129 D38 1.25962 0.00057 0.00010 -0.00005 0.00005 1.25968 D39 -0.48855 -0.00014 0.00007 -0.00023 -0.00016 -0.48870 D40 3.11927 0.00036 0.00016 -0.00009 0.00007 3.11933 D41 2.02404 0.00093 -0.00007 -0.00005 -0.00011 2.02393 D42 1.60835 0.00075 -0.00008 -0.00001 -0.00009 1.60826 D43 -2.92635 0.00046 0.00025 -0.00016 0.00008 -2.92627 D44 -0.25160 -0.00084 0.00021 -0.00009 0.00013 -0.25148 D45 -0.84403 0.00115 -0.00014 0.00005 -0.00009 -0.84412 D46 -1.25973 0.00097 -0.00015 0.00009 -0.00007 -1.25979 D47 0.48876 0.00069 0.00017 -0.00006 0.00011 0.48887 D48 -3.11968 -0.00061 0.00014 0.00001 0.00015 -3.11953 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-9.724984D-08 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) 1.3812 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0006 ! ! R4 R(1,12) 2.7869 -DE/DX = -0.002 ! ! R5 R(1,15) 2.8446 -DE/DX = -0.0011 ! ! R6 R(3,5) 1.0729 -DE/DX = 0.0004 ! ! R7 R(3,6) 1.0743 -DE/DX = 0.0014 ! ! R8 R(3,11) 2.2 -DE/DX = -0.007 ! ! R9 R(4,7) 1.0729 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,12) 2.2 -DE/DX = -0.0065 ! ! R12 R(4,16) 2.5979 -DE/DX = -0.0021 ! ! R13 R(5,9) 2.8446 -DE/DX = -0.0015 ! ! R14 R(6,11) 2.5967 -DE/DX = -0.0025 ! ! R15 R(9,10) 1.076 -DE/DX = 0.0 ! ! R16 R(9,11) 1.3812 -DE/DX = 0.0007 ! ! R17 R(9,12) 1.3814 -DE/DX = -0.0002 ! ! R18 R(11,13) 1.0729 -DE/DX = 0.0 ! ! R19 R(11,14) 1.0743 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0729 -DE/DX = 0.0003 ! ! R21 R(12,16) 1.0743 -DE/DX = 0.0007 ! ! A1 A(2,1,3) 118.1063 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 118.1118 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.7345 -DE/DX = 0.0003 ! ! A4 A(3,1,4) 121.9523 -DE/DX = 0.0 ! ! A5 A(3,1,12) 97.4893 -DE/DX = 0.0011 ! ! A6 A(1,3,5) 119.7858 -DE/DX = 0.0002 ! ! A7 A(1,3,6) 120.0443 -DE/DX = -0.0004 ! ! A8 A(1,3,11) 99.6406 -DE/DX = -0.001 ! ! A9 A(5,3,6) 114.9984 -DE/DX = -0.0003 ! ! A10 A(5,3,11) 93.9082 -DE/DX = 0.0005 ! ! A11 A(6,3,11) 99.1127 -DE/DX = 0.0018 ! ! A12 A(1,4,7) 119.7549 -DE/DX = -0.0003 ! ! A13 A(1,4,8) 120.0571 -DE/DX = -0.0003 ! ! A14 A(1,4,16) 123.719 -DE/DX = 0.0018 ! ! A15 A(7,4,8) 114.994 -DE/DX = 0.0002 ! ! A16 A(7,4,12) 93.9348 -DE/DX = -0.0003 ! ! A17 A(7,4,16) 80.751 -DE/DX = -0.0004 ! ! A18 A(8,4,12) 99.1292 -DE/DX = -0.0006 ! ! A19 A(8,4,16) 86.5308 -DE/DX = -0.0006 ! ! A20 A(10,9,11) 118.1 -DE/DX = -0.0002 ! ! A21 A(10,9,12) 118.0956 -DE/DX = 0.0002 ! ! A22 A(11,9,12) 121.982 -DE/DX = -0.0001 ! ! A23 A(3,11,9) 99.641 -DE/DX = 0.0015 ! ! A24 A(3,11,13) 93.8892 -DE/DX = -0.0001 ! ! A25 A(3,11,14) 99.166 -DE/DX = -0.001 ! ! A26 A(9,11,13) 119.7737 -DE/DX = -0.0003 ! ! A27 A(9,11,14) 120.0336 -DE/DX = 0.0 ! ! A28 A(13,11,14) 115.0059 -DE/DX = 0.0001 ! ! A29 A(1,12,9) 82.5023 -DE/DX = -0.0013 ! ! A30 A(1,12,15) 82.0591 -DE/DX = 0.0003 ! ! A31 A(1,12,16) 128.4198 -DE/DX = 0.0023 ! ! A32 A(4,12,9) 99.6163 -DE/DX = -0.0012 ! ! A33 A(4,12,15) 93.9204 -DE/DX = 0.0004 ! ! A34 A(9,12,15) 119.76 -DE/DX = 0.0001 ! ! A35 A(9,12,16) 120.0395 -DE/DX = -0.0003 ! ! A36 A(15,12,16) 114.9995 -DE/DX = -0.0003 ! ! D1 D(2,1,3,5) 167.6768 -DE/DX = -0.0007 ! ! D2 D(2,1,3,6) 14.354 -DE/DX = 0.0006 ! ! D3 D(2,1,3,11) -92.1348 -DE/DX = -0.0007 ! ! D4 D(4,1,3,5) -28.0224 -DE/DX = -0.0013 ! ! D5 D(4,1,3,6) 178.6547 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) 72.166 -DE/DX = -0.0013 ! ! D7 D(12,1,3,5) -76.3807 -DE/DX = 0.0002 ! ! D8 D(12,1,3,6) 130.2964 -DE/DX = 0.0015 ! ! D9 D(12,1,3,11) 23.8077 -DE/DX = 0.0002 ! ! D10 D(2,1,4,7) -167.6732 -DE/DX = 0.0 ! ! D11 D(2,1,4,8) -14.406 -DE/DX = -0.0009 ! ! D12 D(2,1,4,16) 93.1811 -DE/DX = -0.0005 ! ! D13 D(3,1,4,7) 28.0268 -DE/DX = 0.0006 ! ! D14 D(3,1,4,8) -178.7059 -DE/DX = -0.0003 ! ! D15 D(3,1,4,16) -71.1188 -DE/DX = 0.0001 ! ! D16 D(2,1,12,9) 123.1161 -DE/DX = 0.0006 ! ! D17 D(2,1,12,15) 1.525 -DE/DX = 0.0002 ! ! D18 D(2,1,12,16) -114.196 -DE/DX = -0.0001 ! ! D19 D(3,1,12,9) 0.0004 -DE/DX = 0.0002 ! ! D20 D(3,1,12,15) -121.5907 -DE/DX = -0.0002 ! ! D21 D(3,1,12,16) 122.6883 -DE/DX = -0.0006 ! ! D22 D(1,3,11,9) -54.9906 -DE/DX = 0.0001 ! ! D23 D(1,3,11,13) 66.1005 -DE/DX = 0.0 ! ! D24 D(1,3,11,14) -177.7869 -DE/DX = -0.0001 ! ! D25 D(5,3,11,9) 66.1175 -DE/DX = 0.0002 ! ! D26 D(5,3,11,13) -172.7914 -DE/DX = 0.0001 ! ! D27 D(5,3,11,14) -56.6788 -DE/DX = 0.0 ! ! D28 D(6,3,11,9) -177.7818 -DE/DX = 0.0003 ! ! D29 D(6,3,11,13) -56.6907 -DE/DX = 0.0002 ! ! D30 D(6,3,11,14) 59.4219 -DE/DX = 0.0001 ! ! D31 D(7,4,12,9) -66.067 -DE/DX = -0.0001 ! ! D32 D(7,4,12,15) 172.853 -DE/DX = -0.0001 ! ! D33 D(8,4,12,9) 177.8286 -DE/DX = -0.0001 ! ! D34 D(8,4,12,15) 56.7487 -DE/DX = -0.0001 ! ! D35 D(10,9,11,3) -92.157 -DE/DX = 0.0007 ! ! D36 D(10,9,11,13) 167.6803 -DE/DX = 0.0 ! ! D37 D(10,9,11,14) 14.3926 -DE/DX = 0.0005 ! ! D38 D(12,9,11,3) 72.1711 -DE/DX = 0.0006 ! ! D39 D(12,9,11,13) -27.9916 -DE/DX = -0.0001 ! ! D40 D(12,9,11,14) 178.7207 -DE/DX = 0.0004 ! ! D41 D(10,9,12,1) 115.9692 -DE/DX = 0.0009 ! ! D42 D(10,9,12,4) 92.1516 -DE/DX = 0.0007 ! ! D43 D(10,9,12,15) -167.6675 -DE/DX = 0.0005 ! ! D44 D(10,9,12,16) -14.4158 -DE/DX = -0.0008 ! ! D45 D(11,9,12,1) -48.3596 -DE/DX = 0.0011 ! ! D46 D(11,9,12,4) -72.1772 -DE/DX = 0.001 ! ! D47 D(11,9,12,15) 28.0037 -DE/DX = 0.0007 ! ! D48 D(11,9,12,16) -178.7446 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302674 0.333079 0.696054 2 1 0 -2.367795 0.283145 0.840065 3 6 0 -0.734886 1.570398 0.462846 4 6 0 -0.624902 -0.842640 0.438036 5 1 0 0.330637 1.685721 0.512353 6 1 0 -1.297731 2.465151 0.654274 7 1 0 0.446771 -0.861090 0.486375 8 1 0 -1.103424 -1.788687 0.611267 9 6 0 -0.108670 0.414672 -1.994324 10 1 0 0.956431 0.464423 -2.138688 11 6 0 -0.785861 1.590536 -1.736473 12 6 0 -0.676500 -0.822905 -1.761267 13 1 0 -1.857516 1.609645 -1.784253 14 1 0 -0.306634 2.536167 -1.910099 15 1 0 -1.742103 -0.937746 -1.810675 16 1 0 -0.114023 -1.717595 -1.954160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075971 0.000000 3 C 1.381205 2.113222 0.000000 4 C 1.381399 2.113455 2.415670 0.000000 5 H 2.128636 3.058783 1.072889 2.703921 0.000000 6 H 2.132487 2.437357 1.074255 3.382446 1.810866 7 H 2.128512 3.058782 2.703516 1.072922 2.549589 8 H 2.132787 2.437923 3.382499 1.074242 3.760030 9 C 2.944561 3.626942 2.786670 2.786342 2.844642 10 H 3.627199 4.467249 3.294193 3.293711 2.985164 11 C 2.786662 3.293985 2.200002 3.267222 2.512538 12 C 2.786901 3.294048 3.267718 2.199996 3.532263 13 H 2.844186 2.984465 2.512228 3.531516 3.173043 14 H 3.554958 4.109489 2.597494 4.126908 2.645307 15 H 2.844607 2.984709 3.531879 2.512744 4.071277 16 H 3.555529 4.109762 4.127745 2.597911 4.226578 6 7 8 9 10 6 H 0.000000 7 H 3.759701 0.000000 8 H 4.258491 1.810839 0.000000 9 C 3.554350 2.844283 3.554353 0.000000 10 H 4.109111 2.984576 4.108741 1.075990 0.000000 11 C 2.596658 3.531417 4.126969 1.381207 2.113170 12 C 4.126994 2.512984 2.596905 1.381428 2.113321 13 H 2.644175 4.070629 4.225616 2.128510 3.058669 14 H 2.750150 4.225170 5.069174 2.132376 2.437152 15 H 4.225299 3.173876 2.645338 2.128583 3.058718 16 H 5.069561 2.646564 2.750524 2.132651 2.437442 11 12 13 14 15 11 C 0.000000 12 C 2.416045 0.000000 13 H 1.072889 2.704187 0.000000 14 H 1.074255 3.382650 1.810943 0.000000 15 H 2.704092 1.072912 2.550141 3.760124 0.000000 16 H 3.382674 1.074271 3.760208 4.258349 1.810911 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 -1.440472 0.001148 0.304971 2 1 0 -1.803444 0.001536 1.317871 3 6 0 -1.071492 -1.207001 -0.253558 4 6 0 -1.069205 1.208668 -0.253886 5 1 0 -0.896487 -1.274504 -1.309923 6 1 0 -1.358983 -2.128036 0.218742 7 1 0 -0.894265 1.275084 -1.310364 8 1 0 -1.355577 2.130453 0.217600 9 6 0 1.440256 -0.001172 -0.304815 10 1 0 1.803566 -0.001375 -1.317614 11 6 0 1.069277 -1.208809 0.253504 12 6 0 1.071411 1.207235 0.253798 13 1 0 0.893806 -1.275889 1.309819 14 1 0 1.356174 -2.130144 -0.218572 15 1 0 0.896302 1.274252 1.310200 16 1 0 1.360259 2.128203 -0.217841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619322 3.6639722 2.3302188 ********************************************************************** 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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03946 -0.94006 -0.87943 Alpha occ. eigenvalues -- -0.75813 -0.74721 -0.65314 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52962 -0.51245 -0.50424 -0.49623 Alpha occ. eigenvalues -- -0.47970 -0.30273 -0.30055 Alpha virt. eigenvalues -- 0.15806 0.16896 0.28179 0.28800 0.31314 Alpha virt. eigenvalues -- 0.31967 0.32722 0.32983 0.37701 0.38173 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41749 0.53956 0.53996 Alpha virt. eigenvalues -- 0.58239 0.58630 0.87534 0.88086 0.88576 Alpha virt. eigenvalues -- 0.93209 0.98205 0.99649 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07221 1.08346 1.11641 1.13237 1.18320 Alpha virt. eigenvalues -- 1.24298 1.30014 1.30328 1.31632 1.33881 Alpha virt. eigenvalues -- 1.34739 1.38113 1.40395 1.41096 1.43297 Alpha virt. eigenvalues -- 1.46208 1.51056 1.60780 1.64795 1.65644 Alpha virt. eigenvalues -- 1.75791 1.86352 1.97262 2.23382 2.26205 Alpha virt. eigenvalues -- 2.66254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272802 0.405893 0.441420 0.441232 -0.051637 -0.046108 2 H 0.405893 0.464159 -0.040896 -0.040864 0.002194 -0.002138 3 C 0.441420 -0.040896 5.304195 -0.106116 0.397114 0.389706 4 C 0.441232 -0.040864 -0.106116 5.304056 0.000588 0.003067 5 H -0.051637 0.002194 0.397114 0.000588 0.469635 -0.023619 6 H -0.046108 -0.002138 0.389706 0.003067 -0.023619 0.470936 7 H -0.051686 0.002195 0.000589 0.397099 0.001814 -0.000016 8 H -0.046061 -0.002135 0.003066 0.389689 -0.000016 -0.000058 9 C -0.038460 0.000025 -0.036272 -0.036311 -0.003745 0.000513 10 H 0.000026 0.000003 0.000132 0.000132 0.000266 -0.000007 11 C -0.036314 0.000132 0.096219 -0.016877 -0.011850 -0.006595 12 C -0.036282 0.000131 -0.016858 0.096556 0.000321 0.000124 13 H -0.003746 0.000266 -0.011864 0.000323 0.000524 -0.000248 14 H 0.000513 -0.000007 -0.006571 0.000124 -0.000246 -0.000048 15 H -0.003738 0.000266 0.000322 -0.011854 0.000002 -0.000005 16 H 0.000512 -0.000007 0.000124 -0.006572 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.051686 -0.046061 -0.038460 0.000026 -0.036314 -0.036282 2 H 0.002195 -0.002135 0.000025 0.000003 0.000132 0.000131 3 C 0.000589 0.003066 -0.036272 0.000132 0.096219 -0.016858 4 C 0.397099 0.389689 -0.036311 0.000132 -0.016877 0.096556 5 H 0.001814 -0.000016 -0.003745 0.000266 -0.011850 0.000321 6 H -0.000016 -0.000058 0.000513 -0.000007 -0.006595 0.000124 7 H 0.469746 -0.023623 -0.003745 0.000266 0.000323 -0.011845 8 H -0.023623 0.470918 0.000512 -0.000007 0.000124 -0.006606 9 C -0.003745 0.000512 5.272690 0.405884 0.441393 0.441204 10 H 0.000266 -0.000007 0.405884 0.464229 -0.040911 -0.040897 11 C 0.000323 0.000124 0.441393 -0.040911 5.304313 -0.105978 12 C -0.011845 -0.006606 0.441204 -0.040897 -0.105978 5.304111 13 H 0.000002 -0.000005 -0.051665 0.002195 0.397125 0.000587 14 H -0.000005 0.000000 -0.046124 -0.002140 0.389724 0.003064 15 H 0.000523 -0.000246 -0.051674 0.002195 0.000590 0.397092 16 H -0.000244 -0.000046 -0.046091 -0.002138 0.003063 0.389700 13 14 15 16 1 C -0.003746 0.000513 -0.003738 0.000512 2 H 0.000266 -0.000007 0.000266 -0.000007 3 C -0.011864 -0.006571 0.000322 0.000124 4 C 0.000323 0.000124 -0.011854 -0.006572 5 H 0.000524 -0.000246 0.000002 -0.000005 6 H -0.000248 -0.000048 -0.000005 0.000000 7 H 0.000002 -0.000005 0.000523 -0.000244 8 H -0.000005 0.000000 -0.000246 -0.000046 9 C -0.051665 -0.046124 -0.051674 -0.046091 10 H 0.002195 -0.002140 0.002195 -0.002138 11 C 0.397125 0.389724 0.000590 0.003063 12 C 0.000587 0.003064 0.397092 0.389700 13 H 0.469681 -0.023614 0.001812 -0.000016 14 H -0.023614 0.470945 -0.000016 -0.000058 15 H 0.001812 -0.000016 0.469739 -0.023623 16 H -0.000016 -0.000058 -0.023623 0.470946 Mulliken atomic charges: 1 1 C -0.248366 2 H 0.210784 3 C -0.414311 4 C -0.414272 5 H 0.218661 6 H 0.214496 7 H 0.218608 8 H 0.214496 9 C -0.248134 10 H 0.210772 11 C -0.414482 12 C -0.414425 13 H 0.218643 14 H 0.214461 15 H 0.218615 16 H 0.214456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037582 3 C 0.018845 4 C 0.018832 9 C -0.037362 11 C 0.018622 12 C 0.018646 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6278 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0001 Z= -0.0003 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9798 YY= -35.6204 ZZ= -36.6082 XY= 0.0081 XZ= -1.9058 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2437 YY= 3.1157 ZZ= 2.1280 XY= 0.0081 XZ= -1.9058 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0118 YYY= 0.0002 ZZZ= -0.0002 XYY= 0.0045 XXY= 0.0075 XXZ= -0.0038 XZZ= -0.0030 YZZ= -0.0032 YYZ= 0.0011 XYZ= 0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9007 YYYY= -307.7275 ZZZZ= -87.0920 XXXY= 0.0585 XXXZ= -13.5670 YYYX= 0.0171 YYYZ= 0.0113 ZZZX= -2.5971 ZZZY= 0.0042 XXYY= -116.4209 XXZZ= -78.7475 YYZZ= -68.7591 XXYZ= 0.0042 YYXZ= -4.1302 ZZXY= 0.0039 N-N= 2.277244342293D+02 E-N=-9.937216728791D+02 KE= 2.311159951730D+02 1|1|UNPC-CH-LAPTOP-21|FOpt|RHF|3-21G|C6H10|JDP07|11-Dec-2009|0||# opt= modredundant hf/3-21g geom=connectivity||chairbondfrozen||0,1|C,-1.302 674053,0.3330789047,0.6960542159|H,-2.3677946957,0.2831448354,0.840065 4588|C,-0.7348856273,1.5703976621,0.4628455975|C,-0.6249023391,-0.8426 402681,0.4380355336|H,0.3306374431,1.6857207338,0.5123532554|H,-1.2977 305793,2.4651512017,0.654273785|H,0.4467709768,-0.8610898213,0.4863751 368|H,-1.1034236315,-1.7886869151,0.6112669191|C,-0.1086695945,0.41467 1531,-1.9943237711|H,0.9564306317,0.4644228593,-2.1386882421|C,-0.7858 610384,1.5905358509,-1.736473163|C,-0.6765001603,-0.8229053296,-1.7612 667651|H,-1.857515728,1.6096452815,-1.7842526988|H,-0.3066339384,2.536 1673101,-1.9100988494|H,-1.7421033661,-0.9377460781,-1.8106751474|H,-0 .11402291,-1.7175948783,-1.954159525||Version=IA32W-G09RevA.02|State=1 -A|HF=-231.6151852|RMSD=7.280e-009|RMSF=3.263e-003|Dipole=0.0001671,0. 0000638,-0.0002598|Quadrupole=1.9222589,2.3151527,-4.2374116,-0.015946 9,-0.1802271,0.0595796|PG=C01 [X(C6H10)]||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 2 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 21:32:12 2009.