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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 23-Mar-2011 ****************************************** %chk=H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Chair_ TS_Frozen.chk ------------------------------------------------------ # opt=(calcfc,modredundant) hf/3-21g geom=connectivity ------------------------------------------------------ 1/10=4,18=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=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=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; ----------------- Chair TS Frozen 1 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06338 -1.54439 -1.76073 H -0.07779 -2.61201 -1.63044 C 1.17069 -0.92596 -1.91138 H 2.0832 -1.48886 -1.89912 H 1.2463 0.137 -2.04486 C -1.28005 -0.87525 -1.7672 H -1.32688 0.19026 -1.89348 H -2.20727 -1.40004 -1.64672 C -0.01222 0.18603 0.14088 H -0.0252 1.23081 -0.1146 C -1.2286 -0.43642 0.38797 H -2.15418 0.10149 0.32767 H -1.27684 -1.4775 0.64729 C 1.2198 -0.45154 0.2019 H 1.29387 -1.49339 0.45192 H 2.13218 0.07498 0.00192 The following ModRedundant input section has been read: B 6 11 2.2000 F B 3 14 2.2000 F Iteration 1 RMS(Cart)= 0.00086910 RMS(Int)= 0.00377238 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00377238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00377238 Iteration 1 RMS(Cart)= 0.00069419 RMS(Int)= 0.00301543 Iteration 2 RMS(Cart)= 0.00055462 RMS(Int)= 0.00324836 Iteration 3 RMS(Cart)= 0.00044323 RMS(Int)= 0.00371685 Iteration 4 RMS(Cart)= 0.00035429 RMS(Int)= 0.00421466 Iteration 5 RMS(Cart)= 0.00028324 RMS(Int)= 0.00466652 Iteration 6 RMS(Cart)= 0.00022647 RMS(Int)= 0.00505297 Iteration 7 RMS(Cart)= 0.00018110 RMS(Int)= 0.00537455 Iteration 8 RMS(Cart)= 0.00014483 RMS(Int)= 0.00563836 Iteration 9 RMS(Cart)= 0.00011584 RMS(Int)= 0.00585299 Iteration 10 RMS(Cart)= 0.00009265 RMS(Int)= 0.00602673 Iteration 11 RMS(Cart)= 0.00007411 RMS(Int)= 0.00616691 Iteration 12 RMS(Cart)= 0.00005928 RMS(Int)= 0.00627974 Iteration 13 RMS(Cart)= 0.00004742 RMS(Int)= 0.00637042 Iteration 14 RMS(Cart)= 0.00003794 RMS(Int)= 0.00644322 Iteration 15 RMS(Cart)= 0.00003035 RMS(Int)= 0.00650161 Iteration 16 RMS(Cart)= 0.00002428 RMS(Int)= 0.00654842 Iteration 17 RMS(Cart)= 0.00001942 RMS(Int)= 0.00658592 Iteration 18 RMS(Cart)= 0.00001554 RMS(Int)= 0.00661596 Iteration 19 RMS(Cart)= 0.00001243 RMS(Int)= 0.00664001 Iteration 20 RMS(Cart)= 0.00000995 RMS(Int)= 0.00665926 Iteration 21 RMS(Cart)= 0.00000796 RMS(Int)= 0.00667467 Iteration 22 RMS(Cart)= 0.00000637 RMS(Int)= 0.00668701 Iteration 23 RMS(Cart)= 0.00000509 RMS(Int)= 0.00669688 Iteration 24 RMS(Cart)= 0.00000408 RMS(Int)= 0.00670477 Iteration 25 RMS(Cart)= 0.00000326 RMS(Int)= 0.00671109 Iteration 26 RMS(Cart)= 0.00000261 RMS(Int)= 0.00671614 Iteration 27 RMS(Cart)= 0.00000209 RMS(Int)= 0.00672019 Iteration 28 RMS(Cart)= 0.00000167 RMS(Int)= 0.00672342 Iteration 29 RMS(Cart)= 0.00000134 RMS(Int)= 0.00672601 Iteration 30 RMS(Cart)= 0.00000107 RMS(Int)= 0.00672808 Iteration 31 RMS(Cart)= 0.00000086 RMS(Int)= 0.00672974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3852 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3872 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.5773 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.686 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.6994 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6026 calculate D2E/DX2 analytically ! ! R8 R(1,15) 2.6013 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0647 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0715 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6334 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R13 R(3,15) 2.4519 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.3852 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.5188 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.5272 calculate D2E/DX2 analytically ! ! R17 R(5,14) 2.3413 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0738 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0724 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.5272 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.2 frozen, calculate D2E/DX2 analyt! ! R22 R(6,12) 2.4701 calculate D2E/DX2 analytically ! ! R23 R(6,13) 2.4877 calculate D2E/DX2 analytically ! ! R24 R(7,9) 2.4241 calculate D2E/DX2 analytically ! ! R25 R(7,11) 2.3673 calculate D2E/DX2 analytically ! ! R26 R(8,11) 2.4538 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3869 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3843 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0725 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.0734 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0692 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0676 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.7096 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8773 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 125.215 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 107.8376 calculate D2E/DX2 analytically ! ! A5 A(2,1,13) 84.8531 calculate D2E/DX2 analytically ! ! A6 A(2,1,14) 109.4059 calculate D2E/DX2 analytically ! ! A7 A(2,1,15) 85.6958 calculate D2E/DX2 analytically ! ! A8 A(3,1,6) 124.4117 calculate D2E/DX2 analytically ! ! A9 A(3,1,11) 107.2704 calculate D2E/DX2 analytically ! ! A10 A(3,1,13) 119.5504 calculate D2E/DX2 analytically ! ! A11 A(6,1,14) 103.2379 calculate D2E/DX2 analytically ! ! A12 A(6,1,15) 116.4733 calculate D2E/DX2 analytically ! ! A13 A(9,1,13) 47.9811 calculate D2E/DX2 analytically ! ! A14 A(9,1,15) 48.8405 calculate D2E/DX2 analytically ! ! A15 A(11,1,14) 55.1629 calculate D2E/DX2 analytically ! ! A16 A(11,1,15) 62.0401 calculate D2E/DX2 analytically ! ! A17 A(13,1,14) 61.9647 calculate D2E/DX2 analytically ! ! A18 A(13,1,15) 57.9613 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 121.5253 calculate D2E/DX2 analytically ! ! A20 A(1,3,5) 120.7047 calculate D2E/DX2 analytically ! ! A21 A(1,3,16) 116.5995 calculate D2E/DX2 analytically ! ! A22 A(4,3,5) 117.7497 calculate D2E/DX2 analytically ! ! A23 A(4,3,9) 126.1495 calculate D2E/DX2 analytically ! ! A24 A(4,3,15) 79.7757 calculate D2E/DX2 analytically ! ! A25 A(4,3,16) 82.2577 calculate D2E/DX2 analytically ! ! A26 A(5,3,15) 109.4658 calculate D2E/DX2 analytically ! ! A27 A(5,3,16) 69.4419 calculate D2E/DX2 analytically ! ! A28 A(9,3,15) 49.6422 calculate D2E/DX2 analytically ! ! A29 A(9,3,16) 50.2717 calculate D2E/DX2 analytically ! ! A30 A(15,3,16) 44.3703 calculate D2E/DX2 analytically ! ! A31 A(1,6,7) 121.124 calculate D2E/DX2 analytically ! ! A32 A(1,6,8) 121.4234 calculate D2E/DX2 analytically ! ! A33 A(1,6,12) 119.9416 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 117.4525 calculate D2E/DX2 analytically ! ! A35 A(7,6,12) 72.0299 calculate D2E/DX2 analytically ! ! A36 A(7,6,13) 110.709 calculate D2E/DX2 analytically ! ! A37 A(8,6,9) 123.5735 calculate D2E/DX2 analytically ! ! A38 A(8,6,12) 77.9398 calculate D2E/DX2 analytically ! ! A39 A(8,6,13) 76.8531 calculate D2E/DX2 analytically ! ! A40 A(9,6,12) 50.9585 calculate D2E/DX2 analytically ! ! A41 A(9,6,13) 50.7246 calculate D2E/DX2 analytically ! ! A42 A(12,6,13) 43.4235 calculate D2E/DX2 analytically ! ! A43 A(1,9,5) 49.5768 calculate D2E/DX2 analytically ! ! A44 A(1,9,7) 50.7757 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 118.3983 calculate D2E/DX2 analytically ! ! A46 A(3,9,6) 56.705 calculate D2E/DX2 analytically ! ! A47 A(3,9,7) 65.299 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 103.3052 calculate D2E/DX2 analytically ! ! A49 A(3,9,11) 109.8791 calculate D2E/DX2 analytically ! ! A50 A(5,9,6) 65.2622 calculate D2E/DX2 analytically ! ! A51 A(5,9,7) 62.4804 calculate D2E/DX2 analytically ! ! A52 A(5,9,10) 79.6523 calculate D2E/DX2 analytically ! ! A53 A(5,9,11) 125.1715 calculate D2E/DX2 analytically ! ! A54 A(6,9,10) 102.8308 calculate D2E/DX2 analytically ! ! A55 A(6,9,14) 107.0285 calculate D2E/DX2 analytically ! ! A56 A(7,9,10) 78.0015 calculate D2E/DX2 analytically ! ! A57 A(7,9,14) 121.7493 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 117.8827 calculate D2E/DX2 analytically ! ! A59 A(10,9,14) 117.8527 calculate D2E/DX2 analytically ! ! A60 A(11,9,14) 124.2634 calculate D2E/DX2 analytically ! ! A61 A(1,11,7) 49.8405 calculate D2E/DX2 analytically ! ! A62 A(1,11,8) 49.2174 calculate D2E/DX2 analytically ! ! A63 A(1,11,12) 122.334 calculate D2E/DX2 analytically ! ! A64 A(7,11,8) 44.6817 calculate D2E/DX2 analytically ! ! A65 A(7,11,12) 77.0657 calculate D2E/DX2 analytically ! ! A66 A(7,11,13) 119.1335 calculate D2E/DX2 analytically ! ! A67 A(8,11,9) 112.3589 calculate D2E/DX2 analytically ! ! A68 A(8,11,12) 78.7528 calculate D2E/DX2 analytically ! ! A69 A(8,11,13) 78.5232 calculate D2E/DX2 analytically ! ! A70 A(9,11,12) 121.4067 calculate D2E/DX2 analytically ! ! A71 A(9,11,13) 121.1349 calculate D2E/DX2 analytically ! ! A72 A(12,11,13) 117.4584 calculate D2E/DX2 analytically ! ! A73 A(1,14,4) 49.4514 calculate D2E/DX2 analytically ! ! A74 A(1,14,5) 50.98 calculate D2E/DX2 analytically ! ! A75 A(1,14,16) 118.5197 calculate D2E/DX2 analytically ! ! A76 A(4,14,5) 44.0171 calculate D2E/DX2 analytically ! ! A77 A(4,14,9) 116.5453 calculate D2E/DX2 analytically ! ! A78 A(4,14,15) 76.3772 calculate D2E/DX2 analytically ! ! A79 A(4,14,16) 75.5142 calculate D2E/DX2 analytically ! ! A80 A(5,14,15) 117.17 calculate D2E/DX2 analytically ! ! A81 A(5,14,16) 71.5869 calculate D2E/DX2 analytically ! ! A82 A(9,14,15) 121.0118 calculate D2E/DX2 analytically ! ! A83 A(9,14,16) 121.3812 calculate D2E/DX2 analytically ! ! A84 A(15,14,16) 117.5861 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.0174 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.3403 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) -98.5109 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 179.407 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 1.0841 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,16) 81.9135 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) 120.6932 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,5) -57.6297 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,16) 23.1997 calculate D2E/DX2 analytically ! ! D10 D(13,1,3,4) 99.4272 calculate D2E/DX2 analytically ! ! D11 D(13,1,3,5) -78.8957 calculate D2E/DX2 analytically ! ! D12 D(13,1,3,16) 1.9338 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 179.9406 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) -0.1301 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,12) 93.8465 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -0.4845 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 179.4449 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,12) -86.5785 calculate D2E/DX2 analytically ! ! D19 D(14,1,6,7) 59.2383 calculate D2E/DX2 analytically ! ! D20 D(14,1,6,8) -120.8323 calculate D2E/DX2 analytically ! ! D21 D(14,1,6,12) -26.8557 calculate D2E/DX2 analytically ! ! D22 D(15,1,6,7) 80.2356 calculate D2E/DX2 analytically ! ! D23 D(15,1,6,8) -99.835 calculate D2E/DX2 analytically ! ! D24 D(15,1,6,12) -5.8584 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,5) 138.258 calculate D2E/DX2 analytically ! ! D26 D(2,1,9,7) -136.8019 calculate D2E/DX2 analytically ! ! D27 D(2,1,9,10) -178.5227 calculate D2E/DX2 analytically ! ! D28 D(13,1,9,5) 176.6537 calculate D2E/DX2 analytically ! ! D29 D(13,1,9,7) -98.4062 calculate D2E/DX2 analytically ! ! D30 D(13,1,9,10) -140.127 calculate D2E/DX2 analytically ! ! D31 D(15,1,9,5) 95.9067 calculate D2E/DX2 analytically ! ! D32 D(15,1,9,7) -179.1532 calculate D2E/DX2 analytically ! ! D33 D(15,1,9,10) 139.126 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,7) -142.4575 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,8) -82.5064 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,12) -114.1949 calculate D2E/DX2 analytically ! ! D37 D(3,1,11,7) 89.8387 calculate D2E/DX2 analytically ! ! D38 D(3,1,11,8) 149.7899 calculate D2E/DX2 analytically ! ! D39 D(3,1,11,12) 118.1013 calculate D2E/DX2 analytically ! ! D40 D(14,1,11,7) 115.93 calculate D2E/DX2 analytically ! ! D41 D(14,1,11,8) 175.8811 calculate D2E/DX2 analytically ! ! D42 D(14,1,11,12) 144.1926 calculate D2E/DX2 analytically ! ! D43 D(15,1,11,7) 142.6167 calculate D2E/DX2 analytically ! ! D44 D(15,1,11,8) -157.4321 calculate D2E/DX2 analytically ! ! D45 D(15,1,11,12) 170.8793 calculate D2E/DX2 analytically ! ! D46 D(2,1,14,4) 82.9643 calculate D2E/DX2 analytically ! ! D47 D(2,1,14,5) 141.3069 calculate D2E/DX2 analytically ! ! D48 D(2,1,14,16) 115.87 calculate D2E/DX2 analytically ! ! D49 D(6,1,14,4) -150.7262 calculate D2E/DX2 analytically ! ! D50 D(6,1,14,5) -92.3836 calculate D2E/DX2 analytically ! ! D51 D(6,1,14,16) -117.8205 calculate D2E/DX2 analytically ! ! D52 D(11,1,14,4) -178.3791 calculate D2E/DX2 analytically ! ! D53 D(11,1,14,5) -120.0365 calculate D2E/DX2 analytically ! ! D54 D(11,1,14,16) -145.4733 calculate D2E/DX2 analytically ! ! D55 D(13,1,14,4) 155.7862 calculate D2E/DX2 analytically ! ! D56 D(13,1,14,5) -145.8711 calculate D2E/DX2 analytically ! ! D57 D(13,1,14,16) -171.308 calculate D2E/DX2 analytically ! ! D58 D(4,3,9,6) -143.6955 calculate D2E/DX2 analytically ! ! D59 D(4,3,9,7) -170.5702 calculate D2E/DX2 analytically ! ! D60 D(4,3,9,10) 119.5452 calculate D2E/DX2 analytically ! ! D61 D(4,3,9,11) -113.8337 calculate D2E/DX2 analytically ! ! D62 D(15,3,9,6) -119.1022 calculate D2E/DX2 analytically ! ! D63 D(15,3,9,7) -145.9769 calculate D2E/DX2 analytically ! ! D64 D(15,3,9,10) 144.1385 calculate D2E/DX2 analytically ! ! D65 D(15,3,9,11) -89.2405 calculate D2E/DX2 analytically ! ! D66 D(16,3,9,6) -178.2038 calculate D2E/DX2 analytically ! ! D67 D(16,3,9,7) 154.9215 calculate D2E/DX2 analytically ! ! D68 D(16,3,9,10) 85.0369 calculate D2E/DX2 analytically ! ! D69 D(16,3,9,11) -148.3421 calculate D2E/DX2 analytically ! ! D70 D(14,3,15,1) 111.3841 calculate D2E/DX2 analytically ! ! D71 D(3,5,9,14) 60.6479 calculate D2E/DX2 analytically ! ! D72 D(8,6,9,3) 145.3324 calculate D2E/DX2 analytically ! ! D73 D(8,6,9,5) 170.889 calculate D2E/DX2 analytically ! ! D74 D(8,6,9,10) -117.0361 calculate D2E/DX2 analytically ! ! D75 D(8,6,9,14) 118.1514 calculate D2E/DX2 analytically ! ! D76 D(12,6,9,3) 175.8864 calculate D2E/DX2 analytically ! ! D77 D(12,6,9,5) -158.5569 calculate D2E/DX2 analytically ! ! D78 D(12,6,9,10) -86.4821 calculate D2E/DX2 analytically ! ! D79 D(12,6,9,14) 148.7055 calculate D2E/DX2 analytically ! ! D80 D(13,6,9,3) 118.8961 calculate D2E/DX2 analytically ! ! D81 D(13,6,9,5) 144.4527 calculate D2E/DX2 analytically ! ! D82 D(13,6,9,10) -143.4724 calculate D2E/DX2 analytically ! ! D83 D(13,6,9,14) 91.7151 calculate D2E/DX2 analytically ! ! D84 D(11,6,13,1) -115.1322 calculate D2E/DX2 analytically ! ! D85 D(6,7,9,11) -60.0533 calculate D2E/DX2 analytically ! ! D86 D(3,9,11,8) -27.8086 calculate D2E/DX2 analytically ! ! D87 D(3,9,11,12) -118.0402 calculate D2E/DX2 analytically ! ! D88 D(3,9,11,13) 62.0264 calculate D2E/DX2 analytically ! ! D89 D(5,9,11,8) -7.0297 calculate D2E/DX2 analytically ! ! D90 D(5,9,11,12) -97.2613 calculate D2E/DX2 analytically ! ! D91 D(5,9,11,13) 82.8054 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,8) 90.107 calculate D2E/DX2 analytically ! ! D93 D(10,9,11,12) -0.1247 calculate D2E/DX2 analytically ! ! D94 D(10,9,11,13) 179.942 calculate D2E/DX2 analytically ! ! D95 D(14,9,11,8) -90.3187 calculate D2E/DX2 analytically ! ! D96 D(14,9,11,12) 179.4497 calculate D2E/DX2 analytically ! ! D97 D(14,9,11,13) -0.4837 calculate D2E/DX2 analytically ! ! D98 D(6,9,14,4) 25.3928 calculate D2E/DX2 analytically ! ! D99 D(6,9,14,15) -64.2129 calculate D2E/DX2 analytically ! ! D100 D(6,9,14,16) 114.0855 calculate D2E/DX2 analytically ! ! D101 D(7,9,14,4) 3.1657 calculate D2E/DX2 analytically ! ! D102 D(7,9,14,15) -86.44 calculate D2E/DX2 analytically ! ! D103 D(7,9,14,16) 91.8585 calculate D2E/DX2 analytically ! ! D104 D(10,9,14,4) -89.728 calculate D2E/DX2 analytically ! ! D105 D(10,9,14,15) -179.3337 calculate D2E/DX2 analytically ! ! D106 D(10,9,14,16) -1.0353 calculate D2E/DX2 analytically ! ! D107 D(11,9,14,4) 90.6976 calculate D2E/DX2 analytically ! ! D108 D(11,9,14,15) 1.0919 calculate D2E/DX2 analytically ! ! D109 D(11,9,14,16) 179.3903 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061666 -1.544428 -1.764497 2 1 0 -0.075578 -2.611989 -1.633654 3 6 0 1.169768 -0.931474 -1.927330 4 1 0 2.076307 -1.489561 -1.908165 5 1 0 1.240229 0.130553 -2.050842 6 6 0 -1.276887 -0.875392 -1.767315 7 1 0 -1.323644 0.189998 -1.893007 8 1 0 -2.204211 -1.400003 -1.645564 9 6 0 -0.010406 0.186341 0.144554 10 1 0 -0.022925 1.230976 -0.111535 11 6 0 -1.225542 -0.436452 0.387839 12 1 0 -2.151400 0.101313 0.326203 13 1 0 -1.273873 -1.477129 0.646502 14 6 0 1.218355 -0.446836 0.218048 15 1 0 1.288911 -1.486344 0.457995 16 1 0 2.126179 0.075644 0.011795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.385156 2.112170 0.000000 4 H 2.143497 2.442501 1.064725 0.000000 5 H 2.140674 3.070331 1.071504 1.828702 0.000000 6 C 1.387220 2.115839 2.452524 3.411884 2.725470 7 H 2.148799 3.078321 2.734225 3.792205 2.569415 8 H 2.150698 2.449516 3.417989 4.289501 3.790913 9 C 2.577337 3.316161 2.633444 3.372933 2.527245 10 H 3.230581 4.133763 3.065260 3.877624 2.562694 11 C 2.686032 3.184621 3.367873 4.157268 3.514070 12 H 3.383265 3.938538 4.144300 5.039523 4.141781 13 H 2.699425 2.814770 3.590786 4.213097 4.022564 14 C 2.602624 3.129049 2.199974 2.518757 2.341308 15 H 2.601327 2.739325 2.451908 2.493735 2.985128 16 H 3.250618 3.844295 2.385208 2.477620 2.245528 6 7 8 9 10 6 C 0.000000 7 H 1.073798 0.000000 8 H 1.072366 1.834319 0.000000 9 C 2.527152 2.424100 3.245580 0.000000 10 H 2.958178 2.439088 3.746105 1.075639 0.000000 11 C 2.199998 2.367344 2.453762 1.386945 2.115651 12 H 2.470130 2.370218 2.478831 2.150368 2.449114 13 H 2.487692 3.038239 2.474883 2.148357 3.077877 14 C 3.217385 3.365097 4.011924 1.384258 2.112926 15 H 3.450882 3.893941 4.078519 2.141109 3.070685 16 H 3.956079 3.942414 4.865866 2.143566 2.443082 11 12 13 14 15 11 C 0.000000 12 H 1.072475 0.000000 13 H 1.073430 1.834155 0.000000 14 C 2.449811 3.415761 2.730619 0.000000 15 H 2.725742 3.791275 2.569725 1.069172 0.000000 16 H 3.411406 4.289195 3.791347 1.067553 1.827544 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 -0.705631 1.048717 0.349113 2 1 0 -0.882138 1.355433 1.364874 3 6 0 -1.644836 0.223299 -0.246903 4 1 0 -2.505671 -0.113132 0.281698 5 1 0 -1.511713 -0.119638 -1.253280 6 6 0 0.441408 1.512277 -0.278416 7 1 0 0.669418 1.237978 -1.291240 8 1 0 1.133019 2.157709 0.226619 9 6 0 0.683338 -1.001806 -0.364181 10 1 0 0.809301 -1.193949 -1.414997 11 6 0 1.649642 -0.240535 0.276396 12 1 0 2.498727 0.145405 -0.253045 13 1 0 1.575437 -0.016261 1.323509 14 6 0 -0.428539 -1.537665 0.262521 15 1 0 -0.608988 -1.369533 1.302857 16 1 0 -1.149682 -2.109738 -0.278176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4917681 4.0736196 2.5032576 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 231.9907570895 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.569455201 A.U. after 14 cycles Convg = 0.1623D-08 -V/T = 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.87D-02 1.14D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.20D-03 2.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 5.65D-05 2.38D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.83D-07 1.03D-04. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.81D-09 5.28D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.19D-11 5.38D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17499 -11.17146 -11.16816 -11.16477 -11.15536 Alpha occ. eigenvalues -- -11.15190 -1.10176 -1.02777 -0.95484 -0.87252 Alpha occ. eigenvalues -- -0.76274 -0.75719 -0.65517 -0.64008 -0.61716 Alpha occ. eigenvalues -- -0.58214 -0.54234 -0.51883 -0.50216 -0.49985 Alpha occ. eigenvalues -- -0.48548 -0.29228 -0.27842 Alpha virt. eigenvalues -- 0.13438 0.19262 0.26695 0.27530 0.28242 Alpha virt. eigenvalues -- 0.29488 0.33188 0.34299 0.37036 0.37443 Alpha virt. eigenvalues -- 0.38468 0.39271 0.42742 0.52864 0.55852 Alpha virt. eigenvalues -- 0.57552 0.61207 0.89207 0.89461 0.91241 Alpha virt. eigenvalues -- 0.94323 0.96338 1.00601 1.04269 1.05268 Alpha virt. eigenvalues -- 1.06276 1.08912 1.12094 1.15883 1.18551 Alpha virt. eigenvalues -- 1.22261 1.29575 1.30888 1.32649 1.34953 Alpha virt. eigenvalues -- 1.36026 1.37325 1.41683 1.42808 1.43161 Alpha virt. eigenvalues -- 1.49010 1.55448 1.61033 1.64654 1.72293 Alpha virt. eigenvalues -- 1.79252 1.83324 2.14920 2.18500 2.26473 Alpha virt. eigenvalues -- 2.75774 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336220 0.405441 0.458987 -0.046348 -0.051634 0.458161 2 H 0.405441 0.453914 -0.039112 -0.001342 0.001890 -0.037984 3 C 0.458987 -0.039112 5.352509 0.392231 0.401146 -0.094734 4 H -0.046348 -0.001342 0.392231 0.450688 -0.020726 0.002385 5 H -0.051634 0.001890 0.401146 -0.020726 0.461335 0.001961 6 C 0.458161 -0.037984 -0.094734 0.002385 0.001961 5.372605 7 H -0.051270 0.001850 0.001922 0.000012 0.001361 0.402246 8 H -0.045710 -0.001379 0.002376 -0.000044 0.000006 0.392317 9 C -0.102239 0.000712 -0.053586 0.001011 -0.005476 -0.071301 10 H 0.001015 0.000004 0.000350 -0.000002 0.000803 -0.000015 11 C -0.047893 0.000369 -0.011968 0.000029 0.000383 0.049156 12 H 0.000882 -0.000004 0.000051 0.000000 -0.000003 -0.006660 13 H -0.001956 0.000466 0.000325 0.000001 0.000012 -0.010298 14 C -0.060634 0.000570 0.039758 -0.003926 -0.017426 -0.019740 15 H -0.003346 0.000449 -0.011623 -0.000419 0.001058 0.000583 16 H 0.000745 -0.000010 -0.008394 -0.000722 -0.001192 0.000168 7 8 9 10 11 12 1 C -0.051270 -0.045710 -0.102239 0.001015 -0.047893 0.000882 2 H 0.001850 -0.001379 0.000712 0.000004 0.000369 -0.000004 3 C 0.001922 0.002376 -0.053586 0.000350 -0.011968 0.000051 4 H 0.000012 -0.000044 0.001011 -0.000002 0.000029 0.000000 5 H 0.001361 0.000006 -0.005476 0.000803 0.000383 -0.000003 6 C 0.402246 0.392317 -0.071301 -0.000015 0.049156 -0.006660 7 H 0.464711 -0.020506 -0.007916 0.000775 -0.018158 -0.000467 8 H -0.020506 0.452587 0.000780 0.000003 -0.005344 -0.000728 9 C -0.007916 0.000780 5.369229 0.404545 0.454696 -0.047276 10 H 0.000775 0.000003 0.404545 0.454037 -0.039304 -0.001279 11 C -0.018158 -0.005344 0.454696 -0.039304 5.341083 0.391852 12 H -0.000467 -0.000728 -0.047276 -0.001279 0.391852 0.454331 13 H 0.000957 -0.000534 -0.050146 0.001842 0.397161 -0.020265 14 C 0.000658 0.000124 0.464860 -0.038593 -0.094504 0.002405 15 H 0.000016 -0.000001 -0.051503 0.001900 0.001563 0.000007 16 H -0.000009 0.000000 -0.048005 -0.001353 0.002451 -0.000046 13 14 15 16 1 C -0.001956 -0.060634 -0.003346 0.000745 2 H 0.000466 0.000570 0.000449 -0.000010 3 C 0.000325 0.039758 -0.011623 -0.008394 4 H 0.000001 -0.003926 -0.000419 -0.000722 5 H 0.000012 -0.017426 0.001058 -0.001192 6 C -0.010298 -0.019740 0.000583 0.000168 7 H 0.000957 0.000658 0.000016 -0.000009 8 H -0.000534 0.000124 -0.000001 0.000000 9 C -0.050146 0.464860 -0.051503 -0.048005 10 H 0.001842 -0.038593 0.001900 -0.001353 11 C 0.397161 -0.094504 0.001563 0.002451 12 H -0.020265 0.002405 0.000007 -0.000046 13 H 0.452576 0.001676 0.001412 0.000006 14 C 0.001676 5.365990 0.400275 0.394554 15 H 0.001412 0.400275 0.456636 -0.020372 16 H 0.000006 0.394554 -0.020372 0.456971 Mulliken atomic charges: 1 1 C -0.250423 2 H 0.214166 3 C -0.430239 4 H 0.227171 5 H 0.226500 6 C -0.438849 7 H 0.223818 8 H 0.226052 9 C -0.258384 10 H 0.215273 11 C -0.421572 12 H 0.227199 13 H 0.226766 14 C -0.436049 15 H 0.223365 16 H 0.225208 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036257 3 C 0.023431 6 C 0.011021 9 C -0.043111 11 C 0.032393 14 C 0.012523 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.520473 2 H 0.469921 3 C -0.815912 4 H 0.524738 5 H 0.327121 6 C -0.838492 7 H 0.329704 8 H 0.511007 9 C -0.483861 10 H 0.449737 11 C -0.833482 12 H 0.513244 13 H 0.362050 14 C -0.833724 15 H 0.350997 16 H 0.487426 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050552 2 H 0.000000 3 C 0.035946 4 H 0.000000 5 H 0.000000 6 C 0.002219 7 H 0.000000 8 H 0.000000 9 C -0.034124 10 H 0.000000 11 C 0.041812 12 H 0.000000 13 H 0.000000 14 C 0.004699 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 565.8698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0737 Y= 0.0035 Z= 0.0481 Tot= 0.0880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9579 YY= -43.9629 ZZ= -36.4124 XY= 5.2432 XZ= -1.1459 YZ= 2.0443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4865 YY= -4.5185 ZZ= 3.0320 XY= 5.2432 XZ= -1.1459 YZ= 2.0443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0523 YYY= 1.0842 ZZZ= 0.3512 XYY= -0.1691 XXY= 0.0955 XXZ= 0.5450 XZZ= 0.3322 YZZ= -0.4948 YYZ= 0.7795 XYZ= -0.5307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -340.7856 YYYY= -360.4403 ZZZZ= -91.1079 XXXY= 21.5993 XXXZ= -8.5549 YYYX= 22.4795 YYYZ= 10.9705 ZZZX= -2.3255 ZZZY= 4.2723 XXYY= -118.4326 XXZZ= -72.7112 YYZZ= -71.1048 XXYZ= 3.3901 YYXZ= -0.4667 ZZXY= 2.5142 N-N= 2.319907570895D+02 E-N=-1.002220337046D+03 KE= 2.312546718301D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.557 5.648 67.273 1.229 -1.150 48.773 Calling FoFJK, ICntrl= 100147 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 -0.005458168 -0.011552743 -0.068641834 2 1 -0.000229765 -0.000106502 0.000831635 3 6 -0.024632629 -0.000071496 0.038856777 4 1 0.004319939 -0.003695628 -0.007760798 5 1 0.000860866 -0.003938517 -0.019748889 6 6 0.014979874 -0.006000868 0.034406735 7 1 -0.003019912 -0.006013093 -0.018526866 8 1 -0.000372572 -0.001182795 -0.010590614 9 6 0.008983839 0.015520206 0.078771047 10 1 -0.000374911 0.000059529 -0.000807017 11 6 0.017778030 0.000759141 -0.041081123 12 1 0.001089960 0.001712767 0.008962364 13 1 0.000459739 0.004705699 0.011671005 14 6 -0.020390676 0.003275494 -0.032812807 15 1 0.002187225 0.002253406 0.014131785 16 1 0.003819162 0.004275398 0.012338599 ------------------------------------------------------------------- Cartesian Forces: Max 0.078771047 RMS 0.020468491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011948232 RMS 0.003228466 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00269 0.00571 0.00752 0.00817 0.00896 Eigenvalues --- 0.00920 0.00984 0.01195 0.01215 0.01234 Eigenvalues --- 0.01256 0.01259 0.01275 0.01555 0.01607 Eigenvalues --- 0.01932 0.02072 0.02408 0.03191 0.03505 Eigenvalues --- 0.03653 0.04511 0.05839 0.06321 0.06407 Eigenvalues --- 0.07628 0.18386 0.23509 0.24186 0.26193 Eigenvalues --- 0.26845 0.28765 0.29549 0.29864 0.32110 Eigenvalues --- 0.32322 0.33175 0.33957 0.39016 0.39093 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.06453467D-02 EMin= 2.68500383D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.01335805 RMS(Int)= 0.00031559 Iteration 2 RMS(Cart)= 0.00020349 RMS(Int)= 0.00024540 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024540 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00001437 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00001547 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00001770 Iteration 4 RMS(Cart)= 0.00000179 RMS(Int)= 0.00002007 Iteration 5 RMS(Cart)= 0.00000143 RMS(Int)= 0.00002223 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00002408 Iteration 7 RMS(Cart)= 0.00000092 RMS(Int)= 0.00002563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00021 0.00000 -0.00013 -0.00013 2.03253 R2 2.61757 -0.01098 0.00000 -0.01389 -0.01367 2.60389 R3 2.62147 -0.01026 0.00000 -0.01354 -0.01366 2.60781 R4 4.87046 0.01179 0.00000 0.12532 0.12517 4.99563 R5 5.07587 -0.00188 0.00000 0.02887 0.02888 5.10474 R6 5.10117 0.00102 0.00000 0.03688 0.03707 5.13824 R7 4.91825 0.00214 0.00000 0.06361 0.06350 4.98175 R8 4.91580 0.00463 0.00000 0.07390 0.07394 4.98974 R9 2.01204 0.00310 0.00000 0.00601 0.00603 2.01807 R10 2.02485 -0.00092 0.00000 -0.00225 -0.00224 2.02261 R11 4.97649 -0.00142 0.00000 0.03917 0.03915 5.01564 R12 4.15735 -0.00058 0.00000 0.00000 0.00004 4.15739 R13 4.63343 -0.00030 0.00000 0.01369 0.01347 4.64690 R14 4.50739 0.00542 0.00000 0.06038 0.06018 4.56757 R15 4.75976 0.00350 0.00000 0.02620 0.02608 4.78584 R16 4.77580 0.00410 0.00000 0.06960 0.06988 4.84568 R17 4.42443 0.00151 0.00000 0.03605 0.03562 4.46005 R18 2.02918 -0.00178 0.00000 -0.00379 -0.00405 2.02513 R19 2.02648 -0.00213 0.00000 -0.00165 -0.00163 2.02485 R20 4.77562 0.00340 0.00000 0.07738 0.07728 4.85291 R21 4.15739 -0.00061 0.00000 0.00000 0.00003 4.15743 R22 4.66787 0.00214 0.00000 0.03192 0.03167 4.69954 R23 4.70106 -0.00093 0.00000 0.00800 0.00778 4.70884 R24 4.58089 0.00661 0.00000 0.09756 0.09790 4.67878 R25 4.47363 -0.00008 0.00000 0.02693 0.02657 4.50020 R26 4.63694 0.00394 0.00000 0.04749 0.04732 4.68425 R27 2.03266 0.00025 0.00000 0.00021 0.00021 2.03287 R28 2.62095 -0.01195 0.00000 -0.01520 -0.01477 2.60618 R29 2.61587 -0.01187 0.00000 -0.01502 -0.01500 2.60087 R30 2.02668 -0.00144 0.00000 -0.00105 -0.00104 2.02565 R31 2.02849 -0.00062 0.00000 -0.00237 -0.00239 2.02610 R32 2.02044 0.00071 0.00000 0.00066 0.00055 2.02100 R33 2.01738 0.00021 0.00000 0.00215 0.00222 2.01960 A1 2.05442 0.00207 0.00000 0.00671 0.00662 2.06104 A2 2.05735 0.00136 0.00000 0.00432 0.00427 2.06162 A3 2.18541 -0.00093 0.00000 -0.00560 -0.00549 2.17992 A4 1.88212 0.00107 0.00000 0.00602 0.00607 1.88819 A5 1.48097 0.00115 0.00000 0.00921 0.00925 1.49022 A6 1.90949 0.00100 0.00000 0.00403 0.00402 1.91351 A7 1.49567 0.00115 0.00000 0.00972 0.00967 1.50534 A8 2.17139 -0.00339 0.00000 -0.01072 -0.01161 2.15978 A9 1.87222 -0.00611 0.00000 -0.03585 -0.03607 1.83615 A10 2.08655 -0.00537 0.00000 -0.04095 -0.04107 2.04547 A11 1.80184 -0.00492 0.00000 -0.02396 -0.02404 1.77780 A12 2.03284 -0.00433 0.00000 -0.03038 -0.03038 2.00246 A13 0.83743 -0.00256 0.00000 -0.01614 -0.01614 0.82129 A14 0.85243 -0.00294 0.00000 -0.02059 -0.02035 0.83207 A15 0.96277 -0.00542 0.00000 -0.01779 -0.01782 0.94495 A16 1.08280 -0.00449 0.00000 -0.02081 -0.02075 1.06205 A17 1.08149 -0.00445 0.00000 -0.02040 -0.02036 1.06113 A18 1.01162 -0.00387 0.00000 -0.02174 -0.02167 0.98995 A19 2.12102 -0.00191 0.00000 -0.00309 -0.00383 2.11719 A20 2.10669 0.00505 0.00000 0.00890 0.00777 2.11447 A21 2.03505 0.00346 0.00000 0.02723 0.02731 2.06235 A22 2.05512 -0.00296 0.00000 -0.00395 -0.00452 2.05060 A23 2.20172 -0.00118 0.00000 0.00490 0.00472 2.20645 A24 1.39235 0.00045 0.00000 0.01517 0.01514 1.40748 A25 1.43567 0.00138 0.00000 0.01102 0.01106 1.44672 A26 1.91054 0.00114 0.00000 0.01824 0.01806 1.92860 A27 1.21199 0.00031 0.00000 0.02216 0.02207 1.23406 A28 0.86642 -0.00128 0.00000 -0.00777 -0.00790 0.85852 A29 0.87741 -0.00295 0.00000 -0.01202 -0.01212 0.86529 A30 0.77441 -0.00080 0.00000 -0.00610 -0.00620 0.76820 A31 2.11401 0.00323 0.00000 0.00167 0.00085 2.11486 A32 2.11924 -0.00153 0.00000 -0.00108 -0.00177 2.11747 A33 2.09338 0.00157 0.00000 0.01347 0.01360 2.10697 A34 2.04993 -0.00171 0.00000 -0.00066 -0.00115 2.04878 A35 1.25716 0.00013 0.00000 0.01727 0.01733 1.27449 A36 1.93224 0.00036 0.00000 0.01373 0.01366 1.94589 A37 2.15676 -0.00026 0.00000 0.01385 0.01378 2.17055 A38 1.36031 0.00296 0.00000 0.02326 0.02335 1.38366 A39 1.34134 0.00189 0.00000 0.02774 0.02774 1.36908 A40 0.88939 -0.00370 0.00000 -0.01497 -0.01494 0.87445 A41 0.88531 -0.00188 0.00000 -0.01152 -0.01161 0.87370 A42 0.75788 -0.00116 0.00000 -0.00465 -0.00470 0.75318 A43 0.86528 -0.00269 0.00000 -0.01991 -0.01981 0.84547 A44 0.88620 -0.00360 0.00000 -0.02596 -0.02561 0.86060 A45 2.06644 -0.00051 0.00000 0.00065 0.00078 2.06722 A46 0.98969 -0.00553 0.00000 -0.02132 -0.02125 0.96844 A47 1.13968 -0.00533 0.00000 -0.02834 -0.02817 1.11151 A48 1.80302 0.00103 0.00000 0.01066 0.01065 1.81367 A49 1.91775 -0.00603 0.00000 -0.04136 -0.04151 1.87624 A50 1.13904 -0.00490 0.00000 -0.02720 -0.02699 1.11205 A51 1.09049 -0.00472 0.00000 -0.03145 -0.03120 1.05929 A52 1.39020 0.00127 0.00000 0.01424 0.01433 1.40452 A53 2.18465 -0.00588 0.00000 -0.05118 -0.05118 2.13347 A54 1.79474 0.00100 0.00000 0.00974 0.00974 1.80447 A55 1.86800 -0.00499 0.00000 -0.03089 -0.03089 1.83711 A56 1.36138 0.00180 0.00000 0.01766 0.01767 1.37905 A57 2.12493 -0.00521 0.00000 -0.04129 -0.04121 2.08372 A58 2.05744 0.00127 0.00000 0.00399 0.00391 2.06135 A59 2.05692 0.00116 0.00000 0.00465 0.00459 2.06151 A60 2.16881 -0.00240 0.00000 -0.00830 -0.00945 2.15935 A61 0.86988 -0.00143 0.00000 -0.00867 -0.00888 0.86100 A62 0.85900 -0.00299 0.00000 -0.01022 -0.01031 0.84869 A63 2.13513 -0.00034 0.00000 0.01078 0.01063 2.14576 A64 0.77984 -0.00161 0.00000 -0.00818 -0.00825 0.77159 A65 1.34505 0.00120 0.00000 0.01983 0.01992 1.36497 A66 2.07927 -0.00067 0.00000 0.00186 0.00167 2.08095 A67 1.96103 0.00340 0.00000 0.03197 0.03215 1.99318 A68 1.37450 0.00208 0.00000 0.01613 0.01613 1.39063 A69 1.37049 -0.00048 0.00000 0.00990 0.00977 1.38026 A70 2.11895 -0.00121 0.00000 -0.00105 -0.00199 2.11696 A71 2.11420 0.00391 0.00000 0.00358 0.00279 2.11699 A72 2.05004 -0.00271 0.00000 -0.00260 -0.00302 2.04702 A73 0.86309 -0.00268 0.00000 -0.01133 -0.01136 0.85173 A74 0.88977 -0.00158 0.00000 -0.01190 -0.01200 0.87777 A75 2.06856 0.00032 0.00000 0.02090 0.02083 2.08939 A76 0.76824 -0.00077 0.00000 -0.00551 -0.00556 0.76268 A77 2.03410 0.00293 0.00000 0.02035 0.02048 2.05458 A78 1.33303 -0.00097 0.00000 0.00984 0.00979 1.34283 A79 1.31797 0.00265 0.00000 0.02689 0.02696 1.34493 A80 2.04500 -0.00073 0.00000 0.00385 0.00372 2.04872 A81 1.24943 0.00200 0.00000 0.03303 0.03308 1.28250 A82 2.11206 0.00337 0.00000 0.00283 0.00221 2.11426 A83 2.11850 -0.00086 0.00000 0.00058 -0.00048 2.11803 A84 2.05227 -0.00234 0.00000 -0.00163 -0.00213 2.05013 D1 -0.01776 0.00427 0.00000 0.04337 0.04349 0.02573 D2 -3.13008 -0.00304 0.00000 -0.03309 -0.03323 3.11988 D3 -1.71934 0.00121 0.00000 0.01208 0.01226 -1.70708 D4 3.13124 -0.00128 0.00000 -0.00641 -0.00620 3.12504 D5 0.01892 -0.00860 0.00000 -0.08286 -0.08291 -0.06399 D6 1.42966 -0.00434 0.00000 -0.03769 -0.03742 1.39224 D7 2.10649 0.00217 0.00000 0.02694 0.02710 2.13360 D8 -1.00583 -0.00514 0.00000 -0.04951 -0.04961 -1.05544 D9 0.40491 -0.00089 0.00000 -0.00434 -0.00412 0.40079 D10 1.73533 0.00375 0.00000 0.03384 0.03372 1.76905 D11 -1.37699 -0.00357 0.00000 -0.04262 -0.04300 -1.41998 D12 0.03375 0.00069 0.00000 0.00256 0.00250 0.03625 D13 3.14056 0.00266 0.00000 0.02815 0.02817 -3.11446 D14 -0.00227 -0.00413 0.00000 -0.04152 -0.04161 -0.04388 D15 1.63793 -0.00012 0.00000 -0.00256 -0.00252 1.63541 D16 -0.00846 0.00822 0.00000 0.07801 0.07788 0.06942 D17 3.13190 0.00144 0.00000 0.00834 0.00811 3.14001 D18 -1.51108 0.00544 0.00000 0.04730 0.04719 -1.46389 D19 1.03390 0.00430 0.00000 0.03857 0.03859 1.07250 D20 -2.10892 -0.00248 0.00000 -0.03110 -0.03118 -2.14010 D21 -0.46872 0.00152 0.00000 0.00786 0.00791 -0.46081 D22 1.40038 0.00307 0.00000 0.03204 0.03226 1.43264 D23 -1.74245 -0.00371 0.00000 -0.03763 -0.03751 -1.77996 D24 -0.10225 0.00029 0.00000 0.00133 0.00157 -0.10067 D25 2.41306 0.00099 0.00000 0.00371 0.00375 2.41680 D26 -2.38764 -0.00131 0.00000 -0.00863 -0.00854 -2.39619 D27 -3.11581 0.00008 0.00000 -0.00068 -0.00067 -3.11648 D28 3.08319 0.00040 0.00000 0.00446 0.00442 3.08761 D29 -1.71751 -0.00190 0.00000 -0.00789 -0.00787 -1.72538 D30 -2.44568 -0.00052 0.00000 0.00007 0.00000 -2.44568 D31 1.67389 0.00219 0.00000 0.01005 0.01000 1.68389 D32 -3.12681 -0.00011 0.00000 -0.00229 -0.00229 -3.12910 D33 2.42821 0.00128 0.00000 0.00566 0.00558 2.43379 D34 -2.48635 -0.00011 0.00000 -0.00080 -0.00087 -2.48722 D35 -1.44001 -0.00022 0.00000 -0.00302 -0.00301 -1.44301 D36 -1.99308 0.00057 0.00000 0.00527 0.00539 -1.98769 D37 1.56798 0.00061 0.00000 0.01027 0.01013 1.57811 D38 2.61433 0.00050 0.00000 0.00806 0.00799 2.62232 D39 2.06126 0.00129 0.00000 0.01635 0.01639 2.07764 D40 2.02336 0.00035 0.00000 0.00141 0.00146 2.02482 D41 3.06970 0.00024 0.00000 -0.00080 -0.00067 3.06903 D42 2.51663 0.00103 0.00000 0.00749 0.00772 2.52436 D43 2.48913 0.00130 0.00000 0.00100 0.00116 2.49029 D44 -2.74771 0.00119 0.00000 -0.00121 -0.00097 -2.74868 D45 2.98241 0.00198 0.00000 0.00708 0.00743 2.98983 D46 1.44800 -0.00029 0.00000 -0.00001 -0.00007 1.44793 D47 2.46627 0.00058 0.00000 0.00319 0.00323 2.46950 D48 2.02231 -0.00022 0.00000 -0.00502 -0.00511 2.01720 D49 -2.63067 -0.00112 0.00000 -0.00725 -0.00730 -2.63797 D50 -1.61240 -0.00025 0.00000 -0.00405 -0.00400 -1.61640 D51 -2.05635 -0.00105 0.00000 -0.01226 -0.01234 -2.06870 D52 -3.11330 -0.00097 0.00000 0.00040 0.00038 -3.11292 D53 -2.09503 -0.00009 0.00000 0.00361 0.00368 -2.09135 D54 -2.53899 -0.00089 0.00000 -0.00460 -0.00465 -2.54364 D55 2.71898 -0.00189 0.00000 -0.00204 -0.00215 2.71683 D56 -2.54593 -0.00102 0.00000 0.00116 0.00115 -2.54479 D57 -2.98989 -0.00182 0.00000 -0.00705 -0.00719 -2.99708 D58 -2.50796 -0.00130 0.00000 -0.01028 -0.01041 -2.51837 D59 -2.97701 -0.00168 0.00000 -0.00911 -0.00938 -2.98639 D60 2.08646 -0.00097 0.00000 -0.01186 -0.01187 2.07459 D61 -1.98677 -0.00220 0.00000 -0.02368 -0.02363 -2.01041 D62 -2.07873 0.00012 0.00000 0.00212 0.00201 -2.07671 D63 -2.54778 -0.00027 0.00000 0.00329 0.00305 -2.54473 D64 2.51569 0.00044 0.00000 0.00053 0.00055 2.51625 D65 -1.55754 -0.00078 0.00000 -0.01129 -0.01121 -1.56875 D66 -3.11024 -0.00081 0.00000 0.00109 0.00098 -3.10926 D67 2.70389 -0.00119 0.00000 0.00226 0.00202 2.70591 D68 1.48417 -0.00048 0.00000 -0.00049 -0.00047 1.48370 D69 -2.58906 -0.00170 0.00000 -0.01231 -0.01224 -2.60129 D70 1.94402 0.00098 0.00000 0.01820 0.01816 1.96218 D71 1.05850 0.00020 0.00000 -0.01865 -0.01821 1.04030 D72 2.53653 0.00106 0.00000 0.00830 0.00837 2.54490 D73 2.98258 0.00186 0.00000 0.01133 0.01146 2.99404 D74 -2.04267 0.00088 0.00000 0.01197 0.01195 -2.03072 D75 2.06213 0.00145 0.00000 0.01658 0.01662 2.07876 D76 3.06980 0.00064 0.00000 -0.00034 -0.00015 3.06965 D77 -2.76734 0.00144 0.00000 0.00270 0.00294 -2.76440 D78 -1.50940 0.00046 0.00000 0.00333 0.00343 -1.50597 D79 2.59540 0.00103 0.00000 0.00794 0.00810 2.60350 D80 2.07513 -0.00026 0.00000 -0.00573 -0.00564 2.06949 D81 2.52118 0.00054 0.00000 -0.00270 -0.00256 2.51862 D82 -2.50407 -0.00044 0.00000 -0.00207 -0.00206 -2.50613 D83 1.60073 0.00013 0.00000 0.00254 0.00261 1.60334 D84 -2.00944 0.00035 0.00000 -0.01072 -0.01048 -2.01991 D85 -1.04813 0.00096 0.00000 0.02325 0.02298 -1.02515 D86 -0.48535 0.00178 0.00000 0.00804 0.00785 -0.47750 D87 -2.06019 -0.00239 0.00000 -0.03114 -0.03140 -2.09159 D88 1.08257 0.00484 0.00000 0.04104 0.04095 1.12352 D89 -0.12269 0.00018 0.00000 0.00139 0.00149 -0.12120 D90 -1.69753 -0.00399 0.00000 -0.03779 -0.03776 -1.73529 D91 1.44523 0.00323 0.00000 0.03439 0.03459 1.47982 D92 1.57266 -0.00074 0.00000 -0.00777 -0.00780 1.56486 D93 -0.00218 -0.00491 0.00000 -0.04695 -0.04705 -0.04922 D94 3.14058 0.00231 0.00000 0.02523 0.02530 -3.11730 D95 -1.57636 0.00528 0.00000 0.04811 0.04797 -1.52839 D96 3.13199 0.00111 0.00000 0.00893 0.00872 3.14071 D97 -0.00844 0.00833 0.00000 0.08110 0.08107 0.07263 D98 0.44319 -0.00174 0.00000 -0.00689 -0.00689 0.43630 D99 -1.12073 -0.00392 0.00000 -0.03294 -0.03294 -1.15367 D100 1.99117 0.00296 0.00000 0.03967 0.03982 2.03099 D101 0.05525 0.00011 0.00000 0.00332 0.00290 0.05815 D102 -1.50866 -0.00208 0.00000 -0.02272 -0.02315 -1.53181 D103 1.60323 0.00481 0.00000 0.04988 0.04961 1.65285 D104 -1.56605 -0.00007 0.00000 0.00044 0.00044 -1.56561 D105 -3.12996 -0.00226 0.00000 -0.02560 -0.02561 3.12762 D106 -0.01807 0.00463 0.00000 0.04701 0.04716 0.02909 D107 1.58297 -0.00609 0.00000 -0.05541 -0.05533 1.52764 D108 0.01906 -0.00828 0.00000 -0.08146 -0.08138 -0.06232 D109 3.13095 -0.00139 0.00000 -0.00885 -0.00861 3.12234 Item Value Threshold Converged? Maximum Force 0.012009 0.000450 NO RMS Force 0.003240 0.000300 NO Maximum Displacement 0.076793 0.001800 NO RMS Displacement 0.013423 0.001200 NO Predicted change in Energy=-1.426018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068807 -1.559394 -1.791485 2 1 0 -0.082373 -2.627001 -1.661559 3 6 0 1.153725 -0.937096 -1.921216 4 1 0 2.063878 -1.495712 -1.917681 5 1 0 1.223523 0.120184 -2.072444 6 6 0 -1.273295 -0.886227 -1.770577 7 1 0 -1.318870 0.174014 -1.919740 8 1 0 -2.202492 -1.410091 -1.669201 9 6 0 -0.003465 0.203218 0.177631 10 1 0 -0.016307 1.249787 -0.070897 11 6 0 -1.211031 -0.431163 0.380959 12 1 0 -2.136873 0.107449 0.339271 13 1 0 -1.257009 -1.467364 0.652465 14 6 0 1.213435 -0.438310 0.220658 15 1 0 1.283522 -1.474773 0.474803 16 1 0 2.126055 0.087694 0.040041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075569 0.000000 3 C 1.377921 2.109772 0.000000 4 H 2.137364 2.439633 1.067916 0.000000 5 H 2.137764 3.069400 1.070319 1.827914 0.000000 6 C 1.379994 2.111983 2.432222 3.395561 2.708890 7 H 2.140984 3.072664 2.710774 3.772397 2.547544 8 H 2.142395 2.444551 3.398739 4.274458 3.773847 9 C 2.643575 3.376239 2.654160 3.398618 2.564222 10 H 3.294644 4.190949 3.094368 3.908394 2.611392 11 C 2.701314 3.204287 3.338869 4.140295 3.500032 12 H 3.405199 3.962513 4.126610 5.030931 4.136278 13 H 2.719041 2.842400 3.566042 4.199374 4.012291 14 C 2.636226 3.164210 2.199995 2.532557 2.360155 15 H 2.640457 2.785201 2.459034 2.516619 3.005986 16 H 3.299212 3.891293 2.417054 2.518673 2.297435 6 7 8 9 10 6 C 0.000000 7 H 1.071652 0.000000 8 H 1.071502 1.831105 0.000000 9 C 2.568049 2.475906 3.293824 0.000000 10 H 3.005243 2.504432 3.795910 1.075751 0.000000 11 C 2.200015 2.381405 2.478801 1.379129 2.111193 12 H 2.486889 2.403475 2.518172 2.141665 2.443354 13 H 2.491810 3.051916 2.507459 2.141888 3.073355 14 C 3.217059 3.371767 4.022994 1.376320 2.108778 15 H 3.453321 3.901895 4.093071 2.135486 3.067665 16 H 3.972711 3.964303 4.888883 2.137085 2.439770 11 12 13 14 15 11 C 0.000000 12 H 1.071925 0.000000 13 H 1.072167 1.830925 0.000000 14 C 2.429770 3.396540 2.710812 0.000000 15 H 2.705684 3.771060 2.546746 1.069465 0.000000 16 H 3.394345 4.273462 3.773379 1.068727 1.827616 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 -0.948850 0.885944 0.340089 2 1 0 -1.197896 1.149485 1.352695 3 6 0 -1.638324 -0.151751 -0.248537 4 1 0 -2.415043 -0.667748 0.271943 5 1 0 -1.444066 -0.442124 -1.260234 6 6 0 0.075020 1.574307 -0.278158 7 1 0 0.347433 1.368779 -1.294026 8 1 0 0.584440 2.377076 0.215977 9 6 0 0.920279 -0.849427 -0.355131 10 1 0 1.099126 -1.017720 -1.402476 11 6 0 1.646092 0.137977 0.277502 12 1 0 2.400659 0.694111 -0.242466 13 1 0 1.524886 0.334067 1.324594 14 6 0 -0.057966 -1.594010 0.263649 15 1 0 -0.267316 -1.475235 1.305676 16 1 0 -0.609733 -2.338933 -0.268159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5131573 4.0239354 2.4864225 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 231.7893120150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.583715506 A.U. after 14 cycles Convg = 0.9528D-08 -V/T = 2.0012 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 -0.004641863 -0.010751304 -0.054955790 2 1 -0.000023611 -0.000033379 0.000658692 3 6 -0.013296086 0.000165014 0.034822125 4 1 0.002687389 -0.001944712 -0.006743455 5 1 0.000466528 -0.002971137 -0.017175018 6 6 0.007773988 -0.003516681 0.032551283 7 1 -0.002710699 -0.004112624 -0.016260621 8 1 -0.001151447 -0.000894140 -0.009063095 9 6 0.006819524 0.014568447 0.062800381 10 1 -0.000278022 0.000056237 -0.000318088 11 6 0.009196062 -0.000896680 -0.036673609 12 1 0.000288813 0.001331575 0.007789389 13 1 0.000375975 0.003461771 0.010297381 14 6 -0.010596778 0.000366452 -0.030933940 15 1 0.001945688 0.002099274 0.012354819 16 1 0.003144539 0.003071888 0.010849545 ------------------------------------------------------------------- Cartesian Forces: Max 0.062800381 RMS 0.016828777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009076866 RMS 0.002284576 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= -1.43D-02 DEPred=-1.43D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 4.03D-01 DXNew= 5.0454D-01 1.2105D+00 Trust test= 1.00D+00 RLast= 4.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02635891 RMS(Int)= 0.00229629 Iteration 2 RMS(Cart)= 0.00135916 RMS(Int)= 0.00147502 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00147502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00147502 Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00007815 Iteration 2 RMS(Cart)= 0.00001542 RMS(Int)= 0.00008417 Iteration 3 RMS(Cart)= 0.00001234 RMS(Int)= 0.00009630 Iteration 4 RMS(Cart)= 0.00000987 RMS(Int)= 0.00010920 Iteration 5 RMS(Cart)= 0.00000790 RMS(Int)= 0.00012093 Iteration 6 RMS(Cart)= 0.00000632 RMS(Int)= 0.00013096 Iteration 7 RMS(Cart)= 0.00000505 RMS(Int)= 0.00013932 Iteration 8 RMS(Cart)= 0.00000404 RMS(Int)= 0.00014618 Iteration 9 RMS(Cart)= 0.00000324 RMS(Int)= 0.00015176 Iteration 10 RMS(Cart)= 0.00000259 RMS(Int)= 0.00015628 Iteration 11 RMS(Cart)= 0.00000207 RMS(Int)= 0.00015993 Iteration 12 RMS(Cart)= 0.00000166 RMS(Int)= 0.00016287 Iteration 13 RMS(Cart)= 0.00000133 RMS(Int)= 0.00016523 Iteration 14 RMS(Cart)= 0.00000106 RMS(Int)= 0.00016713 Iteration 15 RMS(Cart)= 0.00000085 RMS(Int)= 0.00016865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00011 -0.00026 0.00000 -0.00026 2.03227 R2 2.60389 -0.00533 -0.02734 0.00000 -0.02595 2.57794 R3 2.60781 -0.00484 -0.02731 0.00000 -0.02792 2.57989 R4 4.99563 0.00908 0.25034 0.00000 0.24936 5.24499 R5 5.10474 -0.00058 0.05776 0.00000 0.05769 5.16243 R6 5.13824 0.00139 0.07414 0.00000 0.07548 5.21372 R7 4.98175 0.00246 0.12700 0.00000 0.12617 5.10792 R8 4.98974 0.00425 0.14789 0.00000 0.14828 5.13802 R9 2.01807 0.00196 0.01206 0.00000 0.01216 2.03023 R10 2.02261 -0.00036 -0.00448 0.00000 -0.00439 2.01822 R11 5.01564 0.00000 0.07829 0.00000 0.07812 5.09375 R12 4.15739 -0.00138 0.00008 0.00000 0.00000 4.15738 R13 4.64690 -0.00039 0.02693 0.00000 0.02556 4.67247 R14 4.56757 0.00377 0.12036 0.00000 0.11907 4.68664 R15 4.78584 0.00181 0.05216 0.00000 0.05130 4.83714 R16 4.84568 0.00395 0.13975 0.00000 0.14160 4.98728 R17 4.46005 0.00110 0.07123 0.00000 0.06867 4.52872 R18 2.02513 -0.00079 -0.00811 0.00000 -0.00951 2.01562 R19 2.02485 -0.00082 -0.00326 0.00000 -0.00313 2.02172 R20 4.85291 0.00336 0.15457 0.00000 0.15379 5.00670 R21 4.15743 -0.00159 0.00007 0.00000 0.00000 4.15742 R22 4.69954 0.00116 0.06334 0.00000 0.06179 4.76133 R23 4.70884 -0.00101 0.01556 0.00000 0.01430 4.72314 R24 4.67878 0.00599 0.19580 0.00000 0.19786 4.87665 R25 4.50020 -0.00001 0.05314 0.00000 0.05102 4.55122 R26 4.68425 0.00252 0.09463 0.00000 0.09344 4.77769 R27 2.03287 0.00013 0.00042 0.00000 0.00042 2.03330 R28 2.60618 -0.00589 -0.02954 0.00000 -0.02692 2.57926 R29 2.60087 -0.00572 -0.03000 0.00000 -0.02980 2.57106 R30 2.02565 -0.00046 -0.00208 0.00000 -0.00200 2.02364 R31 2.02610 -0.00007 -0.00477 0.00000 -0.00490 2.02120 R32 2.02100 0.00059 0.00111 0.00000 0.00056 2.02155 R33 2.01960 0.00034 0.00444 0.00000 0.00483 2.02443 A1 2.06104 0.00122 0.01324 0.00000 0.01264 2.07368 A2 2.06162 0.00079 0.00855 0.00000 0.00822 2.06984 A3 2.17992 -0.00049 -0.01098 0.00000 -0.01039 2.16954 A4 1.88819 0.00078 0.01213 0.00000 0.01241 1.90059 A5 1.49022 0.00082 0.01850 0.00000 0.01878 1.50899 A6 1.91351 0.00066 0.00804 0.00000 0.00806 1.92157 A7 1.50534 0.00082 0.01933 0.00000 0.01908 1.52442 A8 2.15978 -0.00217 -0.02323 0.00000 -0.02851 2.13126 A9 1.83615 -0.00413 -0.07215 0.00000 -0.07351 1.76264 A10 2.04547 -0.00386 -0.08215 0.00000 -0.08298 1.96249 A11 1.77780 -0.00316 -0.04809 0.00000 -0.04865 1.72915 A12 2.00246 -0.00303 -0.06076 0.00000 -0.06089 1.94157 A13 0.82129 -0.00155 -0.03227 0.00000 -0.03228 0.78901 A14 0.83207 -0.00181 -0.04071 0.00000 -0.03937 0.79270 A15 0.94495 -0.00288 -0.03564 0.00000 -0.03577 0.90918 A16 1.06205 -0.00249 -0.04150 0.00000 -0.04112 1.02094 A17 1.06113 -0.00245 -0.04072 0.00000 -0.04049 1.02064 A18 0.98995 -0.00224 -0.04334 0.00000 -0.04292 0.94703 A19 2.11719 -0.00116 -0.00765 0.00000 -0.01201 2.10518 A20 2.11447 0.00265 0.01554 0.00000 0.00853 2.12299 A21 2.06235 0.00278 0.05461 0.00000 0.05521 2.11756 A22 2.05060 -0.00175 -0.00904 0.00000 -0.01234 2.03827 A23 2.20645 -0.00017 0.00944 0.00000 0.00852 2.21497 A24 1.40748 0.00070 0.03027 0.00000 0.03015 1.43764 A25 1.44672 0.00104 0.02211 0.00000 0.02239 1.46912 A26 1.92860 0.00133 0.03613 0.00000 0.03521 1.96381 A27 1.23406 0.00087 0.04415 0.00000 0.04377 1.27783 A28 0.85852 -0.00063 -0.01580 0.00000 -0.01653 0.84199 A29 0.86529 -0.00155 -0.02424 0.00000 -0.02479 0.84049 A30 0.76820 -0.00041 -0.01241 0.00000 -0.01300 0.75521 A31 2.11486 0.00155 0.00170 0.00000 -0.00325 2.11161 A32 2.11747 -0.00090 -0.00354 0.00000 -0.00775 2.10972 A33 2.10697 0.00147 0.02720 0.00000 0.02805 2.13502 A34 2.04878 -0.00100 -0.00231 0.00000 -0.00531 2.04346 A35 1.27449 0.00068 0.03466 0.00000 0.03508 1.30956 A36 1.94589 0.00091 0.02731 0.00000 0.02699 1.97288 A37 2.17055 0.00060 0.02756 0.00000 0.02726 2.19781 A38 1.38366 0.00221 0.04670 0.00000 0.04729 1.43095 A39 1.36908 0.00181 0.05547 0.00000 0.05552 1.42460 A40 0.87445 -0.00197 -0.02988 0.00000 -0.02971 0.84474 A41 0.87370 -0.00101 -0.02321 0.00000 -0.02375 0.84995 A42 0.75318 -0.00050 -0.00941 0.00000 -0.00975 0.74343 A43 0.84547 -0.00171 -0.03961 0.00000 -0.03900 0.80648 A44 0.86060 -0.00223 -0.05121 0.00000 -0.04916 0.81144 A45 2.06722 -0.00008 0.00156 0.00000 0.00228 2.06950 A46 0.96844 -0.00300 -0.04250 0.00000 -0.04206 0.92638 A47 1.11151 -0.00307 -0.05635 0.00000 -0.05530 1.05621 A48 1.81367 0.00089 0.02131 0.00000 0.02125 1.83492 A49 1.87624 -0.00426 -0.08303 0.00000 -0.08395 1.79229 A50 1.11205 -0.00282 -0.05398 0.00000 -0.05275 1.05930 A51 1.05929 -0.00287 -0.06240 0.00000 -0.06090 0.99839 A52 1.40452 0.00106 0.02865 0.00000 0.02909 1.43361 A53 2.13347 -0.00442 -0.10236 0.00000 -0.10244 2.03103 A54 1.80447 0.00085 0.01947 0.00000 0.01945 1.82392 A55 1.83711 -0.00334 -0.06179 0.00000 -0.06193 1.77518 A56 1.37905 0.00138 0.03533 0.00000 0.03529 1.41434 A57 2.08372 -0.00370 -0.08241 0.00000 -0.08203 2.00169 A58 2.06135 0.00070 0.00783 0.00000 0.00729 2.06865 A59 2.06151 0.00066 0.00918 0.00000 0.00875 2.07026 A60 2.15935 -0.00156 -0.01890 0.00000 -0.02576 2.13359 A61 0.86100 -0.00069 -0.01776 0.00000 -0.01891 0.84209 A62 0.84869 -0.00149 -0.02063 0.00000 -0.02115 0.82754 A63 2.14576 0.00046 0.02125 0.00000 0.02043 2.16619 A64 0.77159 -0.00082 -0.01650 0.00000 -0.01686 0.75473 A65 1.36497 0.00123 0.03984 0.00000 0.04041 1.40538 A66 2.08095 0.00000 0.00335 0.00000 0.00245 2.08339 A67 1.99318 0.00299 0.06430 0.00000 0.06552 2.05870 A68 1.39063 0.00154 0.03226 0.00000 0.03237 1.42300 A69 1.38026 0.00010 0.01955 0.00000 0.01892 1.39918 A70 2.11696 -0.00073 -0.00398 0.00000 -0.00967 2.10728 A71 2.11699 0.00192 0.00558 0.00000 0.00068 2.11768 A72 2.04702 -0.00157 -0.00603 0.00000 -0.00851 2.03851 A73 0.85173 -0.00141 -0.02271 0.00000 -0.02285 0.82889 A74 0.87777 -0.00090 -0.02400 0.00000 -0.02457 0.85319 A75 2.08939 0.00107 0.04165 0.00000 0.04135 2.13074 A76 0.76268 -0.00037 -0.01113 0.00000 -0.01143 0.75126 A77 2.05458 0.00228 0.04095 0.00000 0.04187 2.09645 A78 1.34283 -0.00011 0.01959 0.00000 0.01939 1.36222 A79 1.34493 0.00217 0.05391 0.00000 0.05442 1.39935 A80 2.04872 0.00000 0.00744 0.00000 0.00682 2.05554 A81 1.28250 0.00203 0.06615 0.00000 0.06654 1.34904 A82 2.11426 0.00161 0.00442 0.00000 0.00054 2.11480 A83 2.11803 -0.00053 -0.00095 0.00000 -0.00728 2.11074 A84 2.05013 -0.00130 -0.00427 0.00000 -0.00725 2.04288 D1 0.02573 0.00369 0.08697 0.00000 0.08754 0.11327 D2 3.11988 -0.00276 -0.06646 0.00000 -0.06694 3.05294 D3 -1.70708 0.00109 0.02453 0.00000 0.02555 -1.68153 D4 3.12504 -0.00080 -0.01240 0.00000 -0.01111 3.11393 D5 -0.06399 -0.00725 -0.16583 0.00000 -0.16559 -0.22959 D6 1.39224 -0.00339 -0.07485 0.00000 -0.07311 1.31912 D7 2.13360 0.00223 0.05421 0.00000 0.05495 2.18855 D8 -1.05544 -0.00422 -0.09922 0.00000 -0.09953 -1.15497 D9 0.40079 -0.00036 -0.00824 0.00000 -0.00705 0.39374 D10 1.76905 0.00306 0.06744 0.00000 0.06652 1.83557 D11 -1.41998 -0.00339 -0.08599 0.00000 -0.08796 -1.50794 D12 0.03625 0.00047 0.00499 0.00000 0.00452 0.04077 D13 -3.11446 0.00242 0.05633 0.00000 0.05625 -3.05821 D14 -0.04388 -0.00359 -0.08321 0.00000 -0.08359 -0.12747 D15 1.63541 -0.00021 -0.00505 0.00000 -0.00476 1.63065 D16 0.06942 0.00690 0.15575 0.00000 0.15460 0.22402 D17 3.14001 0.00089 0.01621 0.00000 0.01476 -3.12842 D18 -1.46389 0.00426 0.09438 0.00000 0.09359 -1.37031 D19 1.07250 0.00349 0.07719 0.00000 0.07719 1.14969 D20 -2.14010 -0.00252 -0.06235 0.00000 -0.06265 -2.20275 D21 -0.46081 0.00086 0.01581 0.00000 0.01618 -0.44464 D22 1.43264 0.00283 0.06453 0.00000 0.06567 1.49831 D23 -1.77996 -0.00318 -0.07501 0.00000 -0.07418 -1.85414 D24 -0.10067 0.00019 0.00315 0.00000 0.00465 -0.09602 D25 2.41680 0.00053 0.00749 0.00000 0.00770 2.42451 D26 -2.39619 -0.00079 -0.01709 0.00000 -0.01658 -2.41276 D27 -3.11648 0.00001 -0.00134 0.00000 -0.00129 -3.11777 D28 3.08761 0.00032 0.00884 0.00000 0.00864 3.09625 D29 -1.72538 -0.00100 -0.01574 0.00000 -0.01564 -1.74102 D30 -2.44568 -0.00020 0.00000 0.00000 -0.00035 -2.44603 D31 1.68389 0.00120 0.02000 0.00000 0.01969 1.70357 D32 -3.12910 -0.00011 -0.00458 0.00000 -0.00459 -3.13369 D33 2.43379 0.00069 0.01116 0.00000 0.01070 2.44448 D34 -2.48722 -0.00004 -0.00174 0.00000 -0.00211 -2.48933 D35 -1.44301 -0.00013 -0.00601 0.00000 -0.00586 -1.44888 D36 -1.98769 0.00052 0.01078 0.00000 0.01147 -1.97622 D37 1.57811 0.00058 0.02025 0.00000 0.01957 1.59768 D38 2.62232 0.00049 0.01598 0.00000 0.01581 2.63813 D39 2.07764 0.00114 0.03278 0.00000 0.03314 2.11079 D40 2.02482 0.00021 0.00292 0.00000 0.00322 2.02804 D41 3.06903 0.00012 -0.00135 0.00000 -0.00054 3.06849 D42 2.52436 0.00077 0.01545 0.00000 0.01679 2.54115 D43 2.49029 0.00069 0.00233 0.00000 0.00333 2.49362 D44 -2.74868 0.00060 -0.00194 0.00000 -0.00043 -2.74911 D45 2.98983 0.00125 0.01485 0.00000 0.01690 3.00673 D46 1.44793 -0.00023 -0.00015 0.00000 -0.00059 1.44734 D47 2.46950 0.00033 0.00645 0.00000 0.00661 2.47610 D48 2.01720 -0.00034 -0.01022 0.00000 -0.01077 2.00643 D49 -2.63797 -0.00082 -0.01461 0.00000 -0.01507 -2.65304 D50 -1.61640 -0.00027 -0.00801 0.00000 -0.00788 -1.62428 D51 -2.06870 -0.00094 -0.02468 0.00000 -0.02526 -2.09395 D52 -3.11292 -0.00042 0.00077 0.00000 0.00060 -3.11232 D53 -2.09135 0.00014 0.00737 0.00000 0.00779 -2.08355 D54 -2.54364 -0.00053 -0.00930 0.00000 -0.00959 -2.55323 D55 2.71683 -0.00099 -0.00431 0.00000 -0.00504 2.71179 D56 -2.54479 -0.00043 0.00229 0.00000 0.00216 -2.54263 D57 -2.99708 -0.00110 -0.01438 0.00000 -0.01523 -3.01230 D58 -2.51837 -0.00092 -0.02083 0.00000 -0.02159 -2.53996 D59 -2.98639 -0.00112 -0.01876 0.00000 -0.02031 -3.00670 D60 2.07459 -0.00087 -0.02374 0.00000 -0.02375 2.05084 D61 -2.01041 -0.00182 -0.04727 0.00000 -0.04710 -2.05750 D62 -2.07671 0.00013 0.00402 0.00000 0.00338 -2.07334 D63 -2.54473 -0.00007 0.00610 0.00000 0.00465 -2.54008 D64 2.51625 0.00019 0.00111 0.00000 0.00121 2.51746 D65 -1.56875 -0.00077 -0.02241 0.00000 -0.02213 -1.59088 D66 -3.10926 -0.00036 0.00197 0.00000 0.00123 -3.10803 D67 2.70591 -0.00056 0.00404 0.00000 0.00250 2.70841 D68 1.48370 -0.00031 -0.00095 0.00000 -0.00093 1.48277 D69 -2.60129 -0.00126 -0.02447 0.00000 -0.02428 -2.62557 D70 1.96218 0.00104 0.03632 0.00000 0.03605 1.99823 D71 1.04030 -0.00048 -0.03642 0.00000 -0.03381 1.00649 D72 2.54490 0.00073 0.01674 0.00000 0.01707 2.56198 D73 2.99404 0.00122 0.02292 0.00000 0.02359 3.01762 D74 -2.03072 0.00081 0.02390 0.00000 0.02371 -2.00700 D75 2.07876 0.00123 0.03325 0.00000 0.03363 2.11239 D76 3.06965 0.00034 -0.00030 0.00000 0.00084 3.07049 D77 -2.76440 0.00083 0.00587 0.00000 0.00735 -2.75705 D78 -1.50597 0.00043 0.00685 0.00000 0.00748 -1.49849 D79 2.60350 0.00085 0.01620 0.00000 0.01740 2.62090 D80 2.06949 -0.00033 -0.01128 0.00000 -0.01077 2.05872 D81 2.51862 0.00016 -0.00511 0.00000 -0.00425 2.51437 D82 -2.50613 -0.00025 -0.00413 0.00000 -0.00413 -2.51026 D83 1.60334 0.00017 0.00522 0.00000 0.00579 1.60913 D84 -2.01991 -0.00008 -0.02095 0.00000 -0.01944 -2.03935 D85 -1.02515 0.00128 0.04596 0.00000 0.04440 -0.98074 D86 -0.47750 0.00096 0.01570 0.00000 0.01462 -0.46288 D87 -2.09159 -0.00252 -0.06280 0.00000 -0.06402 -2.15561 D88 1.12352 0.00383 0.08191 0.00000 0.08130 1.20482 D89 -0.12120 0.00011 0.00297 0.00000 0.00359 -0.11761 D90 -1.73529 -0.00337 -0.07552 0.00000 -0.07505 -1.81034 D91 1.47982 0.00298 0.06919 0.00000 0.07027 1.55009 D92 1.56486 -0.00070 -0.01560 0.00000 -0.01582 1.54905 D93 -0.04922 -0.00417 -0.09410 0.00000 -0.09446 -0.14368 D94 -3.11730 0.00218 0.05061 0.00000 0.05086 -3.06644 D95 -1.52839 0.00421 0.09593 0.00000 0.09470 -1.43369 D96 3.14071 0.00073 0.01744 0.00000 0.01606 -3.12642 D97 0.07263 0.00708 0.16215 0.00000 0.16138 0.23401 D98 0.43630 -0.00094 -0.01378 0.00000 -0.01391 0.42239 D99 -1.15367 -0.00306 -0.06588 0.00000 -0.06591 -1.21958 D100 2.03099 0.00300 0.07965 0.00000 0.08020 2.11119 D101 0.05815 0.00008 0.00580 0.00000 0.00336 0.06151 D102 -1.53181 -0.00205 -0.04630 0.00000 -0.04865 -1.58046 D103 1.65285 0.00401 0.09923 0.00000 0.09746 1.75031 D104 -1.56561 0.00002 0.00089 0.00000 0.00084 -1.56477 D105 3.12762 -0.00211 -0.05121 0.00000 -0.05117 3.07644 D106 0.02909 0.00396 0.09431 0.00000 0.09494 0.12403 D107 1.52764 -0.00489 -0.11066 0.00000 -0.10981 1.41783 D108 -0.06232 -0.00701 -0.16275 0.00000 -0.16182 -0.22414 D109 3.12234 -0.00095 -0.01723 0.00000 -0.01571 3.10663 Item Value Threshold Converged? Maximum Force 0.009566 0.000450 NO RMS Force 0.002273 0.000300 NO Maximum Displacement 0.155413 0.001800 NO RMS Displacement 0.027154 0.001200 NO Predicted change in Energy=-1.885910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083220 -1.588392 -1.845718 2 1 0 -0.096026 -2.656150 -1.718141 3 6 0 1.119747 -0.948136 -1.908610 4 1 0 2.036538 -1.507552 -1.936516 5 1 0 1.187681 0.097716 -2.114019 6 6 0 -1.264776 -0.907933 -1.776958 7 1 0 -1.307286 0.139752 -1.972474 8 1 0 -2.196467 -1.430277 -1.716274 9 6 0 0.010697 0.235708 0.244115 10 1 0 -0.002575 1.286118 0.011343 11 6 0 -1.180167 -0.419851 0.366561 12 1 0 -2.104943 0.120093 0.364441 13 1 0 -1.221929 -1.446584 0.663309 14 6 0 1.202217 -0.420821 0.225659 15 1 0 1.271491 -1.450421 0.507636 16 1 0 2.122635 0.111945 0.096674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075429 0.000000 3 C 1.364189 2.105159 0.000000 4 H 2.123242 2.432035 1.074351 0.000000 5 H 2.128412 3.064050 1.067996 1.824542 0.000000 6 C 1.365220 2.103734 2.388493 3.359118 2.671982 7 H 2.121529 3.057598 2.660464 3.727743 2.499333 8 H 2.123103 2.431999 3.356594 4.239435 3.734357 9 C 2.775529 3.496381 2.695497 3.449368 2.639153 10 H 3.423154 4.305964 3.152415 3.969475 2.710382 11 C 2.731842 3.243822 3.277971 4.102981 3.468120 12 H 3.448345 4.010040 4.087359 5.009541 4.121242 13 H 2.758982 2.898622 3.513782 4.168983 3.988062 14 C 2.702993 3.234268 2.199993 2.559703 2.396494 15 H 2.718925 2.877146 2.472562 2.561727 3.045789 16 H 3.395560 3.984766 2.480065 2.600779 2.400313 6 7 8 9 10 6 C 0.000000 7 H 1.066620 0.000000 8 H 1.069847 1.822435 0.000000 9 C 2.649431 2.580612 3.389720 0.000000 10 H 3.099199 2.636657 3.895719 1.075974 0.000000 11 C 2.200014 2.408403 2.528247 1.364884 2.103148 12 H 2.519585 2.469376 2.596421 2.122211 2.429865 13 H 2.499377 3.077516 2.571460 2.127252 3.062605 14 C 3.214624 3.382845 4.042420 1.360548 2.100261 15 H 3.456344 3.915315 4.119820 2.121809 3.059117 16 H 4.003149 4.005809 4.931518 2.120692 2.429502 11 12 13 14 15 11 C 0.000000 12 H 1.070867 0.000000 13 H 1.069572 1.823051 0.000000 14 C 2.386547 3.353977 2.668373 0.000000 15 H 2.663194 3.726571 2.498279 1.069759 0.000000 16 H 3.356210 4.236057 3.733122 1.071282 1.826013 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 1.341098 -0.257478 0.322046 2 1 0 1.709190 -0.346324 1.328606 3 6 0 1.283944 0.979508 -0.250327 4 1 0 1.695794 1.834781 0.252782 5 1 0 1.002336 1.111575 -1.272027 6 6 0 0.799746 -1.359258 -0.275319 7 1 0 0.492385 -1.335059 -1.296408 8 1 0 0.845429 -2.318118 0.196986 9 6 0 -1.308064 0.244775 -0.336166 10 1 0 -1.579575 0.293615 -1.376174 11 6 0 -1.294630 -0.974350 0.277400 12 1 0 -1.672434 -1.842823 -0.222373 13 1 0 -1.098195 -1.067843 1.324614 14 6 0 -0.820324 1.364548 0.263258 15 1 0 -0.593290 1.378830 1.308550 16 1 0 -0.812263 2.304891 -0.249906 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6222228 3.8844587 2.4532224 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 231.5369821435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.602471596 A.U. after 14 cycles Convg = 0.9825D-08 -V/T = 2.0008 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 -0.002283755 -0.012533928 -0.029673999 2 1 0.000379475 0.000004794 0.000131465 3 6 0.010928626 0.000915813 0.025528723 4 1 -0.000124421 0.001509132 -0.004378137 5 1 -0.000092873 -0.000592312 -0.012192673 6 6 -0.008781967 0.001528551 0.027605679 7 1 -0.002436128 0.000602968 -0.012038423 8 1 -0.003069481 -0.000270678 -0.005701266 9 6 0.001666222 0.015786824 0.033478335 10 1 -0.000099374 0.000088270 0.000854294 11 6 -0.009475359 -0.004190436 -0.026957900 12 1 -0.001746621 0.000431753 0.005369257 13 1 0.000136556 0.000642685 0.007476668 14 6 0.011227095 -0.005678641 -0.025603026 15 1 0.001586647 0.001310745 0.008650227 16 1 0.002185358 0.000444460 0.007450776 ------------------------------------------------------------------- Cartesian Forces: Max 0.033478335 RMS 0.011428785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007905283 RMS 0.001824284 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.537 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.89584. Iteration 1 RMS(Cart)= 0.02431488 RMS(Int)= 0.00194040 Iteration 2 RMS(Cart)= 0.00082725 RMS(Int)= 0.00170577 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00170577 Iteration 1 RMS(Cart)= 0.00001098 RMS(Int)= 0.00004375 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00004715 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00005397 Iteration 4 RMS(Cart)= 0.00000557 RMS(Int)= 0.00006119 Iteration 5 RMS(Cart)= 0.00000444 RMS(Int)= 0.00006773 Iteration 6 RMS(Cart)= 0.00000354 RMS(Int)= 0.00007330 Iteration 7 RMS(Cart)= 0.00000282 RMS(Int)= 0.00007792 Iteration 8 RMS(Cart)= 0.00000225 RMS(Int)= 0.00008170 Iteration 9 RMS(Cart)= 0.00000180 RMS(Int)= 0.00008477 Iteration 10 RMS(Cart)= 0.00000143 RMS(Int)= 0.00008725 Iteration 11 RMS(Cart)= 0.00000114 RMS(Int)= 0.00008924 Iteration 12 RMS(Cart)= 0.00000091 RMS(Int)= 0.00009083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03227 0.00001 -0.00024 0.00000 -0.00024 2.03203 R2 2.57794 0.00670 -0.02325 0.00000 -0.02175 2.55620 R3 2.57989 0.00747 -0.02501 0.00000 -0.02581 2.55408 R4 5.24499 0.00463 0.22338 0.00000 0.22239 5.46738 R5 5.16243 0.00238 0.05168 0.00000 0.05168 5.21412 R6 5.21372 0.00263 0.06762 0.00000 0.06964 5.28336 R7 5.10792 0.00363 0.11303 0.00000 0.11219 5.22011 R8 5.13802 0.00402 0.13284 0.00000 0.13371 5.27174 R9 2.03023 0.00012 0.01089 0.00000 0.01088 2.04111 R10 2.01822 0.00109 -0.00393 0.00000 -0.00393 2.01429 R11 5.09375 0.00326 0.06998 0.00000 0.06994 5.16369 R12 4.15738 -0.00327 0.00000 0.00000 0.00000 4.15739 R13 4.67247 -0.00050 0.02290 0.00000 0.02162 4.69409 R14 4.68664 0.00038 0.10667 0.00000 0.10551 4.79216 R15 4.83714 -0.00173 0.04595 0.00000 0.04523 4.88237 R16 4.98728 0.00440 0.12685 0.00000 0.12957 5.11684 R17 4.52872 0.00063 0.06152 0.00000 0.05914 4.58785 R18 2.01562 0.00198 -0.00852 0.00000 -0.00999 2.00563 R19 2.02172 0.00206 -0.00280 0.00000 -0.00271 2.01900 R20 5.00670 0.00385 0.13777 0.00000 0.13689 5.14359 R21 4.15742 -0.00388 0.00000 0.00000 0.00000 4.15742 R22 4.76133 -0.00095 0.05535 0.00000 0.05393 4.81526 R23 4.72314 -0.00095 0.01281 0.00000 0.01173 4.73487 R24 4.87665 0.00540 0.17725 0.00000 0.17988 5.05653 R25 4.55122 0.00029 0.04570 0.00000 0.04367 4.59490 R26 4.77769 -0.00031 0.08371 0.00000 0.08250 4.86020 R27 2.03330 -0.00010 0.00038 0.00000 0.00038 2.03367 R28 2.57926 0.00678 -0.02412 0.00000 -0.02125 2.55800 R29 2.57106 0.00791 -0.02670 0.00000 -0.02661 2.54445 R30 2.02364 0.00182 -0.00179 0.00000 -0.00183 2.02181 R31 2.02120 0.00139 -0.00439 0.00000 -0.00467 2.01653 R32 2.02155 0.00074 0.00050 0.00000 -0.00012 2.02143 R33 2.02443 0.00083 0.00433 0.00000 0.00463 2.02906 A1 2.07368 -0.00057 0.01132 0.00000 0.01052 2.08420 A2 2.06984 -0.00044 0.00737 0.00000 0.00692 2.07676 A3 2.16954 0.00038 -0.00930 0.00000 -0.00871 2.16083 A4 1.90059 0.00026 0.01111 0.00000 0.01144 1.91204 A5 1.50899 0.00021 0.01682 0.00000 0.01719 1.52618 A6 1.92157 0.00001 0.00722 0.00000 0.00733 1.92890 A7 1.52442 0.00017 0.01709 0.00000 0.01692 1.54134 A8 2.13126 0.00075 -0.02554 0.00000 -0.03146 2.09981 A9 1.76264 0.00016 -0.06585 0.00000 -0.06751 1.69513 A10 1.96249 -0.00057 -0.07434 0.00000 -0.07547 1.88702 A11 1.72915 0.00060 -0.04358 0.00000 -0.04440 1.68475 A12 1.94157 -0.00027 -0.05455 0.00000 -0.05494 1.88663 A13 0.78901 0.00044 -0.02892 0.00000 -0.02904 0.75997 A14 0.79270 0.00043 -0.03527 0.00000 -0.03401 0.75870 A15 0.90918 0.00241 -0.03205 0.00000 -0.03231 0.87687 A16 1.02094 0.00169 -0.03683 0.00000 -0.03654 0.98439 A17 1.02064 0.00167 -0.03627 0.00000 -0.03612 0.98451 A18 0.94703 0.00117 -0.03845 0.00000 -0.03807 0.90896 A19 2.10518 0.00060 -0.01076 0.00000 -0.01565 2.08953 A20 2.12299 -0.00204 0.00764 0.00000 -0.00056 2.12243 A21 2.11756 0.00134 0.04946 0.00000 0.05027 2.16783 A22 2.03827 0.00072 -0.01105 0.00000 -0.01482 2.02345 A23 2.21497 0.00205 0.00763 0.00000 0.00667 2.22164 A24 1.43764 0.00117 0.02701 0.00000 0.02700 1.46464 A25 1.46912 0.00022 0.02006 0.00000 0.02052 1.48964 A26 1.96381 0.00205 0.03155 0.00000 0.03071 1.99453 A27 1.27783 0.00217 0.03921 0.00000 0.03899 1.31682 A28 0.84199 0.00090 -0.01481 0.00000 -0.01573 0.82626 A29 0.84049 0.00155 -0.02221 0.00000 -0.02291 0.81758 A30 0.75521 0.00050 -0.01165 0.00000 -0.01240 0.74280 A31 2.11161 -0.00180 -0.00291 0.00000 -0.00861 2.10301 A32 2.10972 0.00067 -0.00694 0.00000 -0.01176 2.09796 A33 2.13502 0.00109 0.02513 0.00000 0.02618 2.16120 A34 2.04346 0.00041 -0.00476 0.00000 -0.00833 2.03513 A35 1.30956 0.00179 0.03142 0.00000 0.03200 1.34157 A36 1.97288 0.00209 0.02418 0.00000 0.02391 1.99679 A37 2.19781 0.00231 0.02442 0.00000 0.02414 2.22195 A38 1.43095 0.00059 0.04237 0.00000 0.04315 1.47410 A39 1.42460 0.00161 0.04974 0.00000 0.04993 1.47453 A40 0.84474 0.00156 -0.02662 0.00000 -0.02659 0.81816 A41 0.84995 0.00079 -0.02128 0.00000 -0.02201 0.82795 A42 0.74343 0.00094 -0.00873 0.00000 -0.00925 0.73418 A43 0.80648 0.00025 -0.03494 0.00000 -0.03437 0.77211 A44 0.81144 0.00054 -0.04404 0.00000 -0.04199 0.76944 A45 2.06950 0.00079 0.00204 0.00000 0.00267 2.07216 A46 0.92638 0.00225 -0.03768 0.00000 -0.03732 0.88906 A47 1.05621 0.00164 -0.04954 0.00000 -0.04849 1.00772 A48 1.83492 0.00065 0.01904 0.00000 0.01895 1.85387 A49 1.79229 -0.00032 -0.07520 0.00000 -0.07639 1.71590 A50 1.05930 0.00142 -0.04725 0.00000 -0.04605 1.01326 A51 0.99839 0.00095 -0.05455 0.00000 -0.05296 0.94543 A52 1.43361 0.00066 0.02606 0.00000 0.02651 1.46012 A53 2.03103 -0.00124 -0.09177 0.00000 -0.09211 1.93892 A54 1.82392 0.00052 0.01743 0.00000 0.01738 1.84130 A55 1.77518 0.00028 -0.05548 0.00000 -0.05583 1.71935 A56 1.41434 0.00045 0.03161 0.00000 0.03151 1.44585 A57 2.00169 -0.00044 -0.07349 0.00000 -0.07331 1.92838 A58 2.06865 -0.00058 0.00653 0.00000 0.00585 2.07450 A59 2.07026 -0.00048 0.00784 0.00000 0.00724 2.07750 A60 2.13359 0.00072 -0.02308 0.00000 -0.03078 2.10282 A61 0.84209 0.00115 -0.01694 0.00000 -0.01826 0.82383 A62 0.82754 0.00180 -0.01894 0.00000 -0.01957 0.80797 A63 2.16619 0.00229 0.01831 0.00000 0.01751 2.18370 A64 0.75473 0.00091 -0.01510 0.00000 -0.01559 0.73915 A65 1.40538 0.00117 0.03620 0.00000 0.03694 1.44233 A66 2.08339 0.00164 0.00219 0.00000 0.00135 2.08474 A67 2.05870 0.00204 0.05869 0.00000 0.06022 2.11892 A68 1.42300 0.00033 0.02900 0.00000 0.02930 1.45230 A69 1.39918 0.00141 0.01695 0.00000 0.01640 1.41558 A70 2.10728 0.00067 -0.00866 0.00000 -0.01518 2.09211 A71 2.11768 -0.00211 0.00061 0.00000 -0.00510 2.11257 A72 2.03851 0.00068 -0.00762 0.00000 -0.01051 2.02800 A73 0.82889 0.00126 -0.02047 0.00000 -0.02072 0.80817 A74 0.85319 0.00060 -0.02201 0.00000 -0.02275 0.83045 A75 2.13074 0.00266 0.03705 0.00000 0.03688 2.16762 A76 0.75126 0.00055 -0.01024 0.00000 -0.01071 0.74055 A77 2.09645 0.00086 0.03751 0.00000 0.03870 2.13514 A78 1.36222 0.00166 0.01737 0.00000 0.01726 1.37948 A79 1.39935 0.00112 0.04875 0.00000 0.04953 1.44887 A80 2.05554 0.00158 0.00611 0.00000 0.00546 2.06100 A81 1.34904 0.00208 0.05961 0.00000 0.06024 1.40928 A82 2.11480 -0.00209 0.00048 0.00000 -0.00410 2.11070 A83 2.11074 0.00069 -0.00653 0.00000 -0.01372 2.09703 A84 2.04288 0.00077 -0.00649 0.00000 -0.00993 2.03296 D1 0.11327 0.00238 0.07843 0.00000 0.07873 0.19200 D2 3.05294 -0.00184 -0.05996 0.00000 -0.05978 2.99316 D3 -1.68153 0.00062 0.02288 0.00000 0.02393 -1.65760 D4 3.11393 0.00010 -0.00996 0.00000 -0.00847 3.10546 D5 -0.22959 -0.00411 -0.14835 0.00000 -0.14698 -0.37656 D6 1.31912 -0.00166 -0.06550 0.00000 -0.06326 1.25586 D7 2.18855 0.00252 0.04923 0.00000 0.04959 2.23814 D8 -1.15497 -0.00169 -0.08916 0.00000 -0.08892 -1.24389 D9 0.39374 0.00077 -0.00632 0.00000 -0.00520 0.38854 D10 1.83557 0.00200 0.05959 0.00000 0.05822 1.89379 D11 -1.50794 -0.00222 -0.07880 0.00000 -0.08029 -1.58824 D12 0.04077 0.00024 0.00405 0.00000 0.00342 0.04419 D13 -3.05821 0.00168 0.05039 0.00000 0.04994 -3.00827 D14 -0.12747 -0.00234 -0.07488 0.00000 -0.07499 -0.20246 D15 1.63065 -0.00021 -0.00427 0.00000 -0.00381 1.62684 D16 0.22402 0.00396 0.13850 0.00000 0.13647 0.36049 D17 -3.12842 -0.00006 0.01322 0.00000 0.01154 -3.11688 D18 -1.37031 0.00207 0.08384 0.00000 0.08272 -1.28759 D19 1.14969 0.00145 0.06915 0.00000 0.06883 1.21852 D20 -2.20275 -0.00257 -0.05612 0.00000 -0.05610 -2.25885 D21 -0.44464 -0.00044 0.01449 0.00000 0.01508 -0.42956 D22 1.49831 0.00185 0.05883 0.00000 0.05966 1.55796 D23 -1.85414 -0.00218 -0.06645 0.00000 -0.06527 -1.91940 D24 -0.09602 -0.00005 0.00417 0.00000 0.00591 -0.09011 D25 2.42451 -0.00051 0.00690 0.00000 0.00713 2.43164 D26 -2.41276 0.00037 -0.01485 0.00000 -0.01432 -2.42709 D27 -3.11777 -0.00010 -0.00116 0.00000 -0.00110 -3.11887 D28 3.09625 0.00017 0.00774 0.00000 0.00757 3.10382 D29 -1.74102 0.00105 -0.01401 0.00000 -0.01389 -1.75491 D30 -2.44603 0.00058 -0.00032 0.00000 -0.00066 -2.44669 D31 1.70357 -0.00102 0.01764 0.00000 0.01731 1.72089 D32 -3.13369 -0.00014 -0.00411 0.00000 -0.00414 -3.13784 D33 2.44448 -0.00061 0.00958 0.00000 0.00908 2.45356 D34 -2.48933 0.00032 -0.00189 0.00000 -0.00223 -2.49156 D35 -1.44888 0.00011 -0.00525 0.00000 -0.00504 -1.45392 D36 -1.97622 0.00061 0.01027 0.00000 0.01103 -1.96519 D37 1.59768 0.00077 0.01753 0.00000 0.01710 1.61477 D38 2.63813 0.00056 0.01416 0.00000 0.01428 2.65241 D39 2.11079 0.00107 0.02969 0.00000 0.03035 2.14114 D40 2.02804 0.00002 0.00288 0.00000 0.00328 2.03132 D41 3.06849 -0.00018 -0.00048 0.00000 0.00046 3.06895 D42 2.54115 0.00032 0.01504 0.00000 0.01653 2.55768 D43 2.49362 -0.00060 0.00298 0.00000 0.00420 2.49782 D44 -2.74911 -0.00080 -0.00039 0.00000 0.00138 -2.74773 D45 3.00673 -0.00030 0.01514 0.00000 0.01745 3.02418 D46 1.44734 -0.00017 -0.00052 0.00000 -0.00109 1.44626 D47 2.47610 -0.00030 0.00592 0.00000 0.00600 2.48211 D48 2.00643 -0.00077 -0.00965 0.00000 -0.01029 1.99614 D49 -2.65304 -0.00034 -0.01350 0.00000 -0.01425 -2.66729 D50 -1.62428 -0.00047 -0.00706 0.00000 -0.00716 -1.63144 D51 -2.09395 -0.00094 -0.02263 0.00000 -0.02345 -2.11741 D52 -3.11232 0.00077 0.00054 0.00000 0.00026 -3.11206 D53 -2.08355 0.00063 0.00698 0.00000 0.00734 -2.07621 D54 -2.55323 0.00017 -0.00859 0.00000 -0.00895 -2.56218 D55 2.71179 0.00106 -0.00451 0.00000 -0.00545 2.70634 D56 -2.54263 0.00093 0.00193 0.00000 0.00164 -2.54099 D57 -3.01230 0.00046 -0.01364 0.00000 -0.01466 -3.02696 D58 -2.53996 -0.00021 -0.01934 0.00000 -0.02016 -2.56012 D59 -3.00670 0.00010 -0.01820 0.00000 -0.01990 -3.02660 D60 2.05084 -0.00080 -0.02128 0.00000 -0.02122 2.02962 D61 -2.05750 -0.00131 -0.04219 0.00000 -0.04227 -2.09978 D62 -2.07334 0.00008 0.00303 0.00000 0.00223 -2.07111 D63 -2.54008 0.00040 0.00417 0.00000 0.00249 -2.53759 D64 2.51746 -0.00051 0.00109 0.00000 0.00117 2.51863 D65 -1.59088 -0.00101 -0.01983 0.00000 -0.01989 -1.61077 D66 -3.10803 0.00060 0.00110 0.00000 0.00020 -3.10783 D67 2.70841 0.00092 0.00224 0.00000 0.00046 2.70887 D68 1.48277 0.00001 -0.00084 0.00000 -0.00086 1.48191 D69 -2.62557 -0.00049 -0.02175 0.00000 -0.02192 -2.64749 D70 1.99823 0.00123 0.03230 0.00000 0.03195 2.03018 D71 1.00649 -0.00193 -0.03029 0.00000 -0.02720 0.97929 D72 2.56198 0.00004 0.01530 0.00000 0.01559 2.57757 D73 3.01762 -0.00027 0.02113 0.00000 0.02181 3.03943 D74 -2.00700 0.00084 0.02124 0.00000 0.02097 -1.98603 D75 2.11239 0.00103 0.03013 0.00000 0.03075 2.14314 D76 3.07049 -0.00037 0.00075 0.00000 0.00209 3.07257 D77 -2.75705 -0.00069 0.00659 0.00000 0.00830 -2.74875 D78 -1.49849 0.00042 0.00670 0.00000 0.00747 -1.49102 D79 2.62090 0.00061 0.01559 0.00000 0.01724 2.63814 D80 2.05872 -0.00056 -0.00965 0.00000 -0.00906 2.04966 D81 2.51437 -0.00088 -0.00381 0.00000 -0.00284 2.51152 D82 -2.51026 0.00023 -0.00370 0.00000 -0.00368 -2.51394 D83 1.60913 0.00042 0.00519 0.00000 0.00610 1.61523 D84 -2.03935 -0.00088 -0.01742 0.00000 -0.01551 -2.05487 D85 -0.98074 0.00194 0.03978 0.00000 0.03798 -0.94277 D86 -0.46288 -0.00065 0.01310 0.00000 0.01210 -0.45079 D87 -2.15561 -0.00284 -0.05735 0.00000 -0.05806 -2.21366 D88 1.20482 0.00130 0.07283 0.00000 0.07187 1.27669 D89 -0.11761 -0.00014 0.00322 0.00000 0.00397 -0.11365 D90 -1.81034 -0.00233 -0.06723 0.00000 -0.06619 -1.87652 D91 1.55009 0.00181 0.06295 0.00000 0.06375 1.61383 D92 1.54905 -0.00035 -0.01417 0.00000 -0.01442 1.53463 D93 -0.14368 -0.00255 -0.08462 0.00000 -0.08457 -0.22825 D94 -3.06644 0.00160 0.04556 0.00000 0.04536 -3.02108 D95 -1.43369 0.00214 0.08484 0.00000 0.08279 -1.35091 D96 -3.12642 -0.00005 0.01439 0.00000 0.01263 -3.11378 D97 0.23401 0.00409 0.14457 0.00000 0.14257 0.37657 D98 0.42239 0.00049 -0.01246 0.00000 -0.01288 0.40952 D99 -1.21958 -0.00096 -0.05905 0.00000 -0.05897 -1.27855 D100 2.11119 0.00301 0.07185 0.00000 0.07174 2.18293 D101 0.06151 -0.00005 0.00301 0.00000 0.00037 0.06188 D102 -1.58046 -0.00149 -0.04358 0.00000 -0.04572 -1.62618 D103 1.75031 0.00247 0.08731 0.00000 0.08499 1.83530 D104 -1.56477 -0.00011 0.00075 0.00000 0.00059 -1.56418 D105 3.07644 -0.00156 -0.04584 0.00000 -0.04550 3.03094 D106 0.12403 0.00241 0.08505 0.00000 0.08521 0.20924 D107 1.41783 -0.00262 -0.09838 0.00000 -0.09691 1.32092 D108 -0.22414 -0.00407 -0.14497 0.00000 -0.14300 -0.36714 D109 3.10663 -0.00010 -0.01407 0.00000 -0.01229 3.09434 Item Value Threshold Converged? Maximum Force 0.007135 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.141367 0.001800 NO RMS Displacement 0.024788 0.001200 NO Predicted change in Energy=-5.699678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096266 -1.613242 -1.894698 2 1 0 -0.108327 -2.681205 -1.769843 3 6 0 1.087079 -0.957930 -1.896847 4 1 0 2.009098 -1.517701 -1.953206 5 1 0 1.152908 0.075472 -2.149676 6 6 0 -1.255529 -0.927500 -1.782535 7 1 0 -1.294717 0.106408 -2.019022 8 1 0 -2.188008 -1.448458 -1.758298 9 6 0 0.023670 0.263285 0.304153 10 1 0 0.010238 1.317062 0.086152 11 6 0 -1.150294 -0.408850 0.352878 12 1 0 -2.072889 0.131890 0.386004 13 1 0 -1.188950 -1.426389 0.671976 14 6 0 1.190496 -0.404525 0.229892 15 1 0 1.259311 -1.427062 0.536368 16 1 0 2.115797 0.133961 0.147731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075304 0.000000 3 C 1.352680 2.101143 0.000000 4 H 2.108342 2.422984 1.080111 0.000000 5 H 2.115941 3.055201 1.065916 1.819303 0.000000 6 C 1.351560 2.095642 2.345593 3.321935 2.634637 7 H 2.099748 3.039802 2.611646 3.682018 2.451304 8 H 2.102652 2.417617 3.314515 4.202200 3.692866 9 C 2.893214 3.604012 2.732509 3.494211 2.707717 10 H 3.538615 4.409639 3.204288 4.023718 2.801101 11 C 2.759191 3.279518 3.220030 4.065628 3.435416 12 H 3.486278 4.052245 4.047779 4.985547 4.103489 13 H 2.795834 2.950388 3.463901 4.138529 3.962525 14 C 2.762361 3.296840 2.199994 2.583639 2.427788 15 H 2.789683 2.960054 2.484005 2.601610 3.079572 16 H 3.481014 4.068044 2.535899 2.674567 2.491718 6 7 8 9 10 6 C 0.000000 7 H 1.061333 0.000000 8 H 1.068411 1.812058 0.000000 9 C 2.721872 2.675798 3.474952 0.000000 10 H 3.183114 2.756872 3.985270 1.076174 0.000000 11 C 2.200014 2.431514 2.571906 1.353637 2.096843 12 H 2.548126 2.527914 2.666230 2.102267 2.415360 13 H 2.505583 3.098729 2.627705 2.112046 3.050863 14 C 3.210359 3.390420 4.056721 1.346464 2.092255 15 H 3.457064 3.924870 4.141251 2.106657 3.048458 16 H 4.027216 4.040691 4.965857 2.101949 2.415968 11 12 13 14 15 11 C 0.000000 12 H 1.069897 0.000000 13 H 1.067100 1.814212 0.000000 14 C 2.344022 3.310860 2.627053 0.000000 15 H 2.622331 3.681915 2.452014 1.069694 0.000000 16 H 3.317240 4.195459 3.692002 1.073732 1.822471 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 1.424857 -0.029246 0.305839 2 1 0 1.816046 -0.050236 1.307243 3 6 0 1.085834 1.156316 -0.250263 4 1 0 1.372127 2.077281 0.236049 5 1 0 0.822297 1.235286 -1.280063 6 6 0 1.036917 -1.188681 -0.270292 7 1 0 0.761688 -1.215224 -1.294974 8 1 0 1.286314 -2.123702 0.182521 9 6 0 -1.399769 0.023281 -0.318192 10 1 0 -1.701365 0.021930 -1.351240 11 6 0 -1.094230 -1.154579 0.274787 12 1 0 -1.351070 -2.075405 -0.205621 13 1 0 -0.897396 -1.208598 1.322185 14 6 0 -1.053911 1.189050 0.260021 15 1 0 -0.846631 1.242850 1.308060 16 1 0 -1.260201 2.118963 -0.235567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7660663 3.7454196 2.4240167 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 231.4822973810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.607937422 A.U. after 14 cycles Convg = 0.6998D-08 -V/T = 2.0003 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 0.000823527 -0.017966447 -0.009424176 2 1 0.000736246 -0.000076884 -0.000567998 3 6 0.034447006 0.001924092 0.016111285 4 1 -0.002048245 0.004500000 -0.001880197 5 1 -0.000335975 0.002107376 -0.007884846 6 6 -0.026267068 0.006277942 0.022302792 7 1 -0.002536842 0.005910865 -0.008619581 8 1 -0.005287255 0.000320566 -0.002385228 9 6 -0.004095592 0.020312765 0.010269085 10 1 0.000019839 0.000158843 0.002125893 11 6 -0.027878285 -0.007038495 -0.017493876 12 1 -0.004146862 -0.000490605 0.003064026 13 1 -0.000163200 -0.002324519 0.004885361 14 6 0.033406503 -0.011576847 -0.019606572 15 1 0.001412044 0.000039954 0.005199756 16 1 0.001914157 -0.002078605 0.003904278 ------------------------------------------------------------------- Cartesian Forces: Max 0.034447006 RMS 0.011857587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021711888 RMS 0.003719774 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 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00269 0.00569 0.00744 0.00807 0.00892 Eigenvalues --- 0.00928 0.00984 0.01189 0.01222 0.01240 Eigenvalues --- 0.01243 0.01263 0.01304 0.01542 0.01580 Eigenvalues --- 0.01909 0.02025 0.02190 0.03142 0.03459 Eigenvalues --- 0.03595 0.04579 0.05717 0.06095 0.06220 Eigenvalues --- 0.07261 0.18481 0.23399 0.24061 0.26060 Eigenvalues --- 0.26606 0.28404 0.29336 0.30993 0.31954 Eigenvalues --- 0.32271 0.33007 0.35189 0.39023 0.39081 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.10481965D-02 EMin= 2.68601017D-03 Quartic linear search produced a step of -0.00763. Iteration 1 RMS(Cart)= 0.01794363 RMS(Int)= 0.00035460 Iteration 2 RMS(Cart)= 0.00019056 RMS(Int)= 0.00023297 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00023297 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00001572 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00001695 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00001942 Iteration 4 RMS(Cart)= 0.00000201 RMS(Int)= 0.00002201 Iteration 5 RMS(Cart)= 0.00000160 RMS(Int)= 0.00002435 Iteration 6 RMS(Cart)= 0.00000127 RMS(Int)= 0.00002633 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00002797 Iteration 8 RMS(Cart)= 0.00000080 RMS(Int)= 0.00002931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03203 0.00000 0.00000 0.00013 0.00013 2.03216 R2 2.55620 0.01828 0.00017 0.04843 0.04853 2.60473 R3 2.55408 0.02032 0.00020 0.05245 0.05267 2.60675 R4 5.46738 0.00173 -0.00170 0.04993 0.04792 5.51530 R5 5.21412 0.00541 -0.00039 0.03881 0.03851 5.25263 R6 5.28336 0.00438 -0.00053 0.06157 0.06136 5.34472 R7 5.22011 0.00517 -0.00086 0.04310 0.04243 5.26254 R8 5.27174 0.00441 -0.00102 0.08318 0.08242 5.35416 R9 2.04111 -0.00089 -0.00008 -0.00879 -0.00876 2.03235 R10 2.01429 0.00276 0.00003 0.00911 0.00945 2.02374 R11 5.16369 0.00655 -0.00053 0.05746 0.05689 5.22058 R12 4.15739 -0.00539 0.00000 0.00000 -0.00007 4.15732 R13 4.69409 -0.00055 -0.00017 0.03893 0.03887 4.73296 R14 4.79216 -0.00279 -0.00081 0.06441 0.06328 4.85544 R15 4.88237 -0.00513 -0.00035 0.02384 0.02330 4.90567 R16 5.11684 0.00571 -0.00099 0.11673 0.11602 5.23286 R17 4.58785 0.00053 -0.00045 0.07041 0.07019 4.65804 R18 2.00563 0.00538 0.00008 0.01719 0.01749 2.02312 R19 2.01900 0.00503 0.00002 0.00943 0.00954 2.02854 R20 5.14359 0.00480 -0.00104 0.06098 0.05999 5.20358 R21 4.15742 -0.00637 0.00000 0.00000 -0.00006 4.15736 R22 4.81526 -0.00306 -0.00041 0.04685 0.04627 4.86153 R23 4.73487 -0.00071 -0.00009 0.02487 0.02491 4.75978 R24 5.05653 0.00554 -0.00137 0.13168 0.13060 5.18713 R25 4.59490 0.00070 -0.00033 0.06933 0.06902 4.66391 R26 4.86020 -0.00284 -0.00063 0.04583 0.04517 4.90537 R27 2.03367 -0.00028 0.00000 -0.00074 -0.00075 2.03293 R28 2.55800 0.01865 0.00016 0.04974 0.04988 2.60788 R29 2.54445 0.02171 0.00020 0.05984 0.06005 2.60450 R30 2.02181 0.00435 0.00001 0.00719 0.00734 2.02915 R31 2.01653 0.00318 0.00004 0.00854 0.00857 2.02510 R32 2.02143 0.00132 0.00000 0.00257 0.00260 2.02403 R33 2.02906 0.00171 -0.00004 0.00108 0.00128 2.03034 A1 2.08420 -0.00224 -0.00008 -0.01506 -0.01503 2.06917 A2 2.07676 -0.00164 -0.00005 -0.00918 -0.00914 2.06762 A3 2.16083 0.00114 0.00007 -0.00324 -0.00319 2.15764 A4 1.91204 -0.00012 -0.00009 0.00133 0.00132 1.91336 A5 1.52618 -0.00030 -0.00013 0.00371 0.00370 1.52988 A6 1.92890 -0.00054 -0.00006 -0.00282 -0.00283 1.92607 A7 1.54134 -0.00041 -0.00013 0.00172 0.00172 1.54306 A8 2.09981 0.00390 0.00024 0.02186 0.02188 2.12169 A9 1.69513 0.00443 0.00052 0.00824 0.00874 1.70387 A10 1.88702 0.00277 0.00058 -0.00014 0.00037 1.88739 A11 1.68475 0.00430 0.00034 0.01140 0.01170 1.69645 A12 1.88663 0.00248 0.00042 0.00114 0.00143 1.88806 A13 0.75997 0.00223 0.00022 -0.00215 -0.00205 0.75792 A14 0.75870 0.00248 0.00026 -0.00256 -0.00248 0.75622 A15 0.87687 0.00741 0.00025 0.01754 0.01765 0.89452 A16 0.98439 0.00564 0.00028 0.01086 0.01091 0.99530 A17 0.98451 0.00557 0.00028 0.01152 0.01164 0.99615 A18 0.90896 0.00444 0.00029 0.00944 0.00943 0.91839 A19 2.08953 0.00244 0.00012 0.01035 0.01016 2.09970 A20 2.12243 -0.00587 0.00000 -0.02915 -0.02985 2.09258 A21 2.16783 -0.00009 -0.00038 -0.00121 -0.00172 2.16611 A22 2.02345 0.00281 0.00011 -0.00110 -0.00190 2.02154 A23 2.22164 0.00427 -0.00005 0.02259 0.02245 2.24409 A24 1.46464 0.00150 -0.00021 0.01984 0.01979 1.48443 A25 1.48964 -0.00068 -0.00016 0.01683 0.01674 1.50638 A26 1.99453 0.00306 -0.00023 0.03337 0.03325 2.02778 A27 1.31682 0.00348 -0.00030 0.04225 0.04235 1.35917 A28 0.82626 0.00255 0.00012 -0.00116 -0.00125 0.82502 A29 0.81758 0.00471 0.00017 0.00254 0.00260 0.82018 A30 0.74280 0.00149 0.00009 -0.00946 -0.00950 0.73331 A31 2.10301 -0.00470 0.00007 -0.01524 -0.01577 2.08723 A32 2.09796 0.00248 0.00009 0.00704 0.00684 2.10480 A33 2.16120 0.00049 -0.00020 -0.00090 -0.00124 2.15996 A34 2.03513 0.00162 0.00006 -0.01198 -0.01295 2.02218 A35 1.34157 0.00275 -0.00024 0.03301 0.03300 1.37456 A36 1.99679 0.00325 -0.00018 0.03328 0.03302 2.02981 A37 2.22195 0.00381 -0.00018 0.02717 0.02687 2.24882 A38 1.47410 -0.00100 -0.00033 0.02315 0.02283 1.49694 A39 1.47453 0.00133 -0.00038 0.02433 0.02405 1.49858 A40 0.81816 0.00479 0.00020 0.00304 0.00313 0.82128 A41 0.82795 0.00249 0.00017 -0.00163 -0.00165 0.82630 A42 0.73418 0.00237 0.00007 -0.00384 -0.00388 0.73030 A43 0.77211 0.00203 0.00026 -0.00780 -0.00779 0.76432 A44 0.76944 0.00313 0.00032 -0.00330 -0.00326 0.76618 A45 2.07216 0.00156 -0.00002 0.01891 0.01876 2.09092 A46 0.88906 0.00721 0.00028 0.01384 0.01397 0.90304 A47 1.00772 0.00611 0.00037 0.00689 0.00694 1.01466 A48 1.85387 0.00048 -0.00014 0.01911 0.01880 1.87267 A49 1.71590 0.00376 0.00058 -0.00028 0.00047 1.71636 A50 1.01326 0.00538 0.00035 0.00129 0.00139 1.01465 A51 0.94543 0.00458 0.00040 -0.00169 -0.00161 0.94382 A52 1.46012 0.00032 -0.00020 0.02302 0.02295 1.48307 A53 1.93892 0.00207 0.00070 -0.01640 -0.01570 1.92322 A54 1.84130 0.00018 -0.00013 0.01893 0.01864 1.85995 A55 1.71935 0.00395 0.00043 0.00147 0.00207 1.72142 A56 1.44585 -0.00051 -0.00024 0.02237 0.02222 1.46807 A57 1.92838 0.00288 0.00056 -0.00930 -0.00876 1.91962 A58 2.07450 -0.00184 -0.00004 -0.00918 -0.00908 2.06542 A59 2.07750 -0.00164 -0.00006 -0.00955 -0.00948 2.06802 A60 2.10282 0.00352 0.00023 0.01776 0.01775 2.12056 A61 0.82383 0.00327 0.00014 0.00129 0.00119 0.82501 A62 0.80797 0.00512 0.00015 0.00655 0.00661 0.81459 A63 2.18370 0.00417 -0.00013 0.03177 0.03152 2.21522 A64 0.73915 0.00264 0.00012 -0.00681 -0.00685 0.73230 A65 1.44233 0.00088 -0.00028 0.02382 0.02381 1.46614 A66 2.08474 0.00347 -0.00001 0.00874 0.00866 2.09340 A67 2.11892 0.00100 -0.00046 0.01170 0.01096 2.12988 A68 1.45230 -0.00094 -0.00022 0.02387 0.02361 1.47591 A69 1.41558 0.00271 -0.00013 0.01445 0.01450 1.43008 A70 2.09211 0.00239 0.00012 0.00617 0.00579 2.09790 A71 2.11257 -0.00559 0.00004 -0.01971 -0.01995 2.09262 A72 2.02800 0.00257 0.00008 -0.00402 -0.00455 2.02345 A73 0.80817 0.00381 0.00016 0.00437 0.00445 0.81262 A74 0.83045 0.00215 0.00017 -0.00504 -0.00516 0.82528 A75 2.16762 0.00414 -0.00028 0.04151 0.04117 2.20879 A76 0.74055 0.00152 0.00008 -0.00716 -0.00720 0.73335 A77 2.13514 -0.00065 -0.00030 0.00518 0.00465 2.13979 A78 1.37948 0.00331 -0.00013 0.02474 0.02486 1.40434 A79 1.44887 0.00003 -0.00038 0.03411 0.03382 1.48270 A80 2.06100 0.00316 -0.00004 0.01684 0.01676 2.07776 A81 1.40928 0.00199 -0.00046 0.04100 0.04085 1.45013 A82 2.11070 -0.00554 0.00003 -0.01888 -0.01941 2.09129 A83 2.09703 0.00242 0.00010 0.00416 0.00356 2.10059 A84 2.03296 0.00257 0.00008 -0.00635 -0.00747 2.02549 D1 0.19200 0.00099 -0.00060 0.02596 0.02531 0.21731 D2 2.99316 -0.00058 0.00046 -0.04279 -0.04192 2.95124 D3 -1.65760 -0.00008 -0.00018 -0.00638 -0.00664 -1.66423 D4 3.10546 0.00085 0.00006 0.01279 0.01282 3.11828 D5 -0.37656 -0.00073 0.00112 -0.05596 -0.05441 -0.43098 D6 1.25586 -0.00022 0.00048 -0.01955 -0.01913 1.23673 D7 2.23814 0.00298 -0.00038 0.02686 0.02648 2.26462 D8 -1.24389 0.00140 0.00068 -0.04190 -0.04075 -1.28464 D9 0.38854 0.00191 0.00004 -0.00548 -0.00547 0.38307 D10 1.89379 0.00142 -0.00044 0.02431 0.02397 1.91775 D11 -1.58824 -0.00015 0.00061 -0.04445 -0.04327 -1.63150 D12 0.04419 0.00035 -0.00003 -0.00803 -0.00798 0.03621 D13 -3.00827 0.00072 -0.00038 0.04258 0.04192 -2.96635 D14 -0.20246 -0.00103 0.00057 -0.02940 -0.02876 -0.23121 D15 1.62684 0.00003 0.00003 0.00905 0.00915 1.63599 D16 0.36049 0.00094 -0.00104 0.05647 0.05517 0.41566 D17 -3.11688 -0.00080 -0.00009 -0.01550 -0.01551 -3.13238 D18 -1.28759 0.00025 -0.00063 0.02295 0.02240 -1.26519 D19 1.21852 -0.00088 -0.00053 0.04205 0.04126 1.25978 D20 -2.25885 -0.00263 0.00043 -0.02993 -0.02942 -2.28826 D21 -0.42956 -0.00158 -0.00012 0.00853 0.00849 -0.42107 D22 1.55796 0.00038 -0.00046 0.04357 0.04273 1.60070 D23 -1.91940 -0.00136 0.00050 -0.02841 -0.02794 -1.94735 D24 -0.09011 -0.00031 -0.00005 0.01004 0.00996 -0.08015 D25 2.43164 -0.00160 -0.00005 -0.00444 -0.00451 2.42713 D26 -2.42709 0.00156 0.00011 0.00259 0.00268 -2.42441 D27 -3.11887 -0.00019 0.00001 -0.00438 -0.00437 -3.12324 D28 3.10382 0.00004 -0.00006 0.00903 0.00890 3.11271 D29 -1.75491 0.00320 0.00011 0.01606 0.01608 -1.73883 D30 -2.44669 0.00146 0.00001 0.00909 0.00904 -2.43766 D31 1.72089 -0.00337 -0.00013 -0.01107 -0.01115 1.70974 D32 -3.13784 -0.00021 0.00003 -0.00404 -0.00396 3.14138 D33 2.45356 -0.00196 -0.00007 -0.01101 -0.01101 2.44255 D34 -2.49156 0.00093 0.00002 0.01442 0.01450 -2.47705 D35 -1.45392 0.00036 0.00004 0.00030 0.00041 -1.45350 D36 -1.96519 0.00089 -0.00008 -0.00035 -0.00042 -1.96561 D37 1.61477 0.00122 -0.00013 0.02669 0.02648 1.64125 D38 2.65241 0.00064 -0.00011 0.01256 0.01239 2.66480 D39 2.14114 0.00118 -0.00023 0.01191 0.01156 2.15269 D40 2.03132 0.00005 -0.00003 0.01562 0.01558 2.04690 D41 3.06895 -0.00052 0.00000 0.00150 0.00149 3.07045 D42 2.55768 0.00001 -0.00013 0.00085 0.00066 2.55834 D43 2.49782 -0.00178 -0.00003 0.00713 0.00723 2.50505 D44 -2.74773 -0.00235 -0.00001 -0.00699 -0.00686 -2.75459 D45 3.02418 -0.00181 -0.00013 -0.00764 -0.00769 3.01649 D46 1.44626 -0.00019 0.00001 -0.00354 -0.00366 1.44260 D47 2.48211 -0.00107 -0.00005 -0.01337 -0.01357 2.46854 D48 1.99614 -0.00136 0.00008 -0.00462 -0.00440 1.99173 D49 -2.66729 0.00001 0.00011 -0.00904 -0.00897 -2.67626 D50 -1.63144 -0.00087 0.00005 -0.01887 -0.01888 -1.65032 D51 -2.11741 -0.00116 0.00018 -0.01012 -0.00972 -2.12712 D52 -3.11206 0.00193 0.00000 0.00481 0.00462 -3.10745 D53 -2.07621 0.00105 -0.00006 -0.00502 -0.00530 -2.08151 D54 -2.56218 0.00075 0.00007 0.00373 0.00387 -2.55831 D55 2.70634 0.00323 0.00004 0.01074 0.01050 2.71684 D56 -2.54099 0.00235 -0.00001 0.00091 0.00058 -2.54041 D57 -3.02696 0.00206 0.00011 0.00966 0.00975 -3.01721 D58 -2.56012 0.00040 0.00015 -0.00276 -0.00257 -2.56269 D59 -3.02660 0.00138 0.00015 0.00276 0.00299 -3.02361 D60 2.02962 -0.00086 0.00016 -0.01515 -0.01510 2.01452 D61 -2.09978 -0.00104 0.00032 -0.01839 -0.01794 -2.11772 D62 -2.07111 -0.00011 -0.00002 -0.01153 -0.01161 -2.08272 D63 -2.53759 0.00087 -0.00002 -0.00600 -0.00604 -2.54363 D64 2.51863 -0.00137 -0.00001 -0.02391 -0.02414 2.49449 D65 -1.61077 -0.00155 0.00015 -0.02715 -0.02698 -1.63775 D66 -3.10783 0.00152 0.00000 0.00300 0.00295 -3.10488 D67 2.70887 0.00250 0.00000 0.00853 0.00852 2.71739 D68 1.48191 0.00027 0.00001 -0.00938 -0.00958 1.47233 D69 -2.64749 0.00009 0.00017 -0.01262 -0.01242 -2.65991 D70 2.03018 0.00143 -0.00024 -0.00723 -0.00721 2.02297 D71 0.97929 -0.00322 0.00021 -0.01661 -0.01652 0.96277 D72 2.57757 -0.00059 -0.00012 -0.00171 -0.00188 2.57568 D73 3.03943 -0.00189 -0.00017 -0.00540 -0.00573 3.03370 D74 -1.98603 0.00103 -0.00016 0.01054 0.01045 -1.97558 D75 2.14314 0.00107 -0.00023 0.01354 0.01311 2.15625 D76 3.07257 -0.00112 -0.00002 0.00005 0.00012 3.07269 D77 -2.74875 -0.00242 -0.00006 -0.00364 -0.00373 -2.75248 D78 -1.49102 0.00050 -0.00006 0.01230 0.01246 -1.47857 D79 2.63814 0.00054 -0.00013 0.01530 0.01512 2.65326 D80 2.04966 -0.00082 0.00007 0.00631 0.00649 2.05615 D81 2.51152 -0.00212 0.00002 0.00263 0.00263 2.51416 D82 -2.51394 0.00080 0.00003 0.01856 0.01882 -2.49512 D83 1.61523 0.00084 -0.00005 0.02156 0.02148 1.63671 D84 -2.05487 -0.00140 0.00012 0.00804 0.00806 -2.04681 D85 -0.94277 0.00255 -0.00029 0.00641 0.00625 -0.93652 D86 -0.45079 -0.00207 -0.00009 0.00838 0.00857 -0.44222 D87 -2.21366 -0.00323 0.00044 -0.03701 -0.03642 -2.25008 D88 1.27669 -0.00165 -0.00055 0.02234 0.02162 1.29831 D89 -0.11365 -0.00053 -0.00003 0.01306 0.01297 -0.10068 D90 -1.87652 -0.00169 0.00051 -0.03232 -0.03202 -1.90855 D91 1.61383 -0.00011 -0.00049 0.02702 0.02602 1.63985 D92 1.53463 0.00028 0.00011 0.02764 0.02792 1.56255 D93 -0.22825 -0.00089 0.00065 -0.01774 -0.01707 -0.24532 D94 -3.02108 0.00070 -0.00035 0.04160 0.04097 -2.98011 D95 -1.35091 0.00038 -0.00063 0.03340 0.03301 -1.31790 D96 -3.11378 -0.00079 -0.00010 -0.01199 -0.01198 -3.12576 D97 0.37657 0.00080 -0.00109 0.04736 0.04606 0.42263 D98 0.40952 0.00158 0.00010 -0.00762 -0.00775 0.40177 D99 -1.27855 0.00143 0.00045 -0.03152 -0.03084 -1.30939 D100 2.18293 0.00300 -0.00055 0.04662 0.04594 2.22888 D101 0.06188 -0.00024 0.00000 -0.00982 -0.00982 0.05206 D102 -1.62618 -0.00039 0.00035 -0.03372 -0.03292 -1.65910 D103 1.83530 0.00118 -0.00065 0.04442 0.04387 1.87917 D104 -1.56418 -0.00062 0.00000 -0.02773 -0.02785 -1.59203 D105 3.03094 -0.00077 0.00035 -0.05163 -0.05095 2.97999 D106 0.20924 0.00080 -0.00065 0.02652 0.02584 0.23508 D107 1.32092 -0.00074 0.00074 -0.03343 -0.03289 1.28804 D108 -0.36714 -0.00089 0.00109 -0.05733 -0.05598 -0.42312 D109 3.09434 0.00067 0.00009 0.02081 0.02081 3.11515 Item Value Threshold Converged? Maximum Force 0.020279 0.000450 NO RMS Force 0.003525 0.000300 NO Maximum Displacement 0.081295 0.001800 NO RMS Displacement 0.017928 0.001200 NO Predicted change in Energy=-6.452555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096306 -1.617550 -1.903529 2 1 0 -0.105369 -2.685602 -1.778601 3 6 0 1.117174 -0.963851 -1.898204 4 1 0 2.034051 -1.521021 -1.972665 5 1 0 1.170863 0.064377 -2.192696 6 6 0 -1.286723 -0.931253 -1.782130 7 1 0 -1.332022 0.101787 -2.059511 8 1 0 -2.222659 -1.456923 -1.779728 9 6 0 0.025712 0.268723 0.320242 10 1 0 0.014446 1.326617 0.125221 11 6 0 -1.178527 -0.404585 0.351138 12 1 0 -2.101287 0.141389 0.409731 13 1 0 -1.213473 -1.421505 0.687378 14 6 0 1.224829 -0.404270 0.226672 15 1 0 1.292566 -1.420504 0.558134 16 1 0 2.150343 0.139387 0.179576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075372 0.000000 3 C 1.378362 2.115028 0.000000 4 H 2.133663 2.443569 1.075476 0.000000 5 H 2.125609 3.059841 1.070916 1.818515 0.000000 6 C 1.379432 2.115030 2.406918 3.378116 2.683202 7 H 2.123075 3.058289 2.675849 3.737847 2.506705 8 H 2.136002 2.447973 3.378112 4.261563 3.741776 9 C 2.918573 3.626343 2.762613 3.534690 2.769113 10 H 3.577179 4.442611 3.249077 4.072956 2.881542 11 C 2.779569 3.300075 3.262293 4.119120 3.494374 12 H 3.530579 4.094431 4.111765 5.053755 4.181569 13 H 2.828302 2.984442 3.510925 4.199065 4.023398 14 C 2.784816 3.315875 2.199959 2.595970 2.464931 15 H 2.833298 3.002504 2.504574 2.639100 3.128378 16 H 3.531796 4.111357 2.569386 2.720776 2.567622 6 7 8 9 10 6 C 0.000000 7 H 1.070591 0.000000 8 H 1.073457 1.816890 0.000000 9 C 2.753615 2.744911 3.527450 0.000000 10 H 3.229397 2.843631 4.047415 1.075779 0.000000 11 C 2.199981 2.468036 2.595807 1.380033 2.114541 12 H 2.572612 2.586599 2.713497 2.132685 2.441728 13 H 2.518767 3.143227 2.665770 2.127731 3.062022 14 C 3.258971 3.467019 4.125396 1.378244 2.114542 15 H 3.516950 4.007231 4.221817 2.124853 3.060666 16 H 4.099754 4.140265 5.050765 2.133207 2.444284 11 12 13 14 15 11 C 0.000000 12 H 1.073782 0.000000 13 H 1.071637 1.818775 0.000000 14 C 2.406577 3.375545 2.681852 0.000000 15 H 2.679783 3.738953 2.509369 1.071068 0.000000 16 H 3.377383 4.257855 3.742927 1.074410 1.819985 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 -1.434661 -0.014293 -0.305951 2 1 0 -1.825290 -0.025889 -1.307799 3 6 0 -1.076822 1.196194 0.247724 4 1 0 -1.368297 2.116827 -0.225694 5 1 0 -0.852783 1.259649 1.293019 6 6 0 -1.051794 -1.210537 0.264354 7 1 0 -0.814216 -1.246717 1.307624 8 1 0 -1.332113 -2.144385 -0.184712 9 6 0 1.416611 0.008736 0.316775 10 1 0 1.739835 0.003012 1.342832 11 6 0 1.081904 -1.194000 -0.271347 12 1 0 1.353902 -2.119810 0.199715 13 1 0 0.900734 -1.240522 -1.326533 14 6 0 1.064875 1.212461 -0.254963 15 1 0 0.883767 1.268729 -1.309107 16 1 0 1.313776 2.137740 0.231106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5814478 3.7025020 2.3566427 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 228.5025854565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.614279616 A.U. after 14 cycles Convg = 0.4349D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000693542 -0.000667259 -0.005052329 2 1 0.000086573 -0.000157648 0.000117870 3 6 0.002467456 0.001566245 0.014024313 4 1 -0.000793237 0.001179212 -0.000910285 5 1 0.000835467 -0.000288354 -0.003805517 6 6 0.000557606 0.002103072 0.015358715 7 1 -0.001631039 0.000056565 -0.003967007 8 1 -0.000294620 0.000157361 -0.000869932 9 6 -0.000111057 -0.000832548 0.006635336 10 1 0.000133570 0.000141747 0.001054213 11 6 -0.000787461 -0.000632457 -0.015400714 12 1 -0.000266244 -0.000576569 0.001498303 13 1 -0.000692474 0.000112001 0.001973757 14 6 0.000048252 -0.001277098 -0.014992876 15 1 0.001219840 -0.000079667 0.002495444 16 1 -0.000079089 -0.000804603 0.001840709 ------------------------------------------------------------------- Cartesian Forces: Max 0.015400714 RMS 0.004652574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002697393 RMS 0.000631102 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -6.34D-03 DEPred=-6.45D-03 R= 9.83D-01 SS= 1.41D+00 RLast= 4.06D-01 DXNew= 8.4853D-01 1.2175D+00 Trust test= 9.83D-01 RLast= 4.06D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00567 0.00750 0.00810 0.00886 Eigenvalues --- 0.00927 0.00983 0.01189 0.01221 0.01230 Eigenvalues --- 0.01244 0.01260 0.01302 0.01541 0.01573 Eigenvalues --- 0.01906 0.02021 0.02189 0.03129 0.03452 Eigenvalues --- 0.03583 0.04532 0.05699 0.06066 0.06189 Eigenvalues --- 0.07206 0.18459 0.23363 0.24032 0.25972 Eigenvalues --- 0.26491 0.28337 0.29293 0.30634 0.31662 Eigenvalues --- 0.32121 0.32918 0.35856 0.39022 0.39079 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.37905565D-03 EMin= 2.68289509D-03 Quartic linear search produced a step of 0.21951. Iteration 1 RMS(Cart)= 0.01394442 RMS(Int)= 0.00033257 Iteration 2 RMS(Cart)= 0.00019887 RMS(Int)= 0.00024768 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00024768 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03216 0.00017 0.00003 0.00087 0.00090 2.03306 R2 2.60473 0.00157 0.01065 -0.00557 0.00507 2.60980 R3 2.60675 0.00142 0.01156 -0.00868 0.00293 2.60968 R4 5.51530 -0.00012 0.01052 0.03648 0.04679 5.56209 R5 5.25263 -0.00088 0.00845 0.00745 0.01582 5.26845 R6 5.34472 0.00007 0.01347 0.02394 0.03751 5.38223 R7 5.26254 -0.00076 0.00931 0.00476 0.01415 5.27669 R8 5.35416 0.00035 0.01809 0.03123 0.04941 5.40356 R9 2.03235 -0.00038 -0.00192 -0.00020 -0.00204 2.03032 R10 2.02374 0.00063 0.00207 0.00275 0.00539 2.02913 R11 5.22058 -0.00055 0.01249 0.02770 0.03987 5.26046 R12 4.15732 -0.00244 -0.00001 0.00000 0.00002 4.15734 R13 4.73296 -0.00081 0.00853 0.01663 0.02526 4.75821 R14 4.85544 -0.00119 0.01389 0.04074 0.05448 4.90991 R15 4.90567 -0.00156 0.00511 0.00845 0.01354 4.91921 R16 5.23286 0.00108 0.02547 0.09824 0.12370 5.35656 R17 4.65804 -0.00047 0.01541 0.06024 0.07567 4.73372 R18 2.02312 0.00093 0.00384 0.00128 0.00568 2.02880 R19 2.02854 0.00066 0.00209 -0.00115 0.00098 2.02952 R20 5.20358 -0.00083 0.01317 0.03428 0.04710 5.25068 R21 4.15736 -0.00270 -0.00001 0.00000 0.00003 4.15739 R22 4.86153 -0.00126 0.01016 0.03483 0.04481 4.90634 R23 4.75978 -0.00113 0.00547 -0.00204 0.00359 4.76337 R24 5.18713 0.00113 0.02867 0.11284 0.14136 5.32849 R25 4.66391 -0.00054 0.01515 0.05618 0.07137 4.73528 R26 4.90537 -0.00130 0.00991 0.00476 0.01479 4.92015 R27 2.03293 -0.00005 -0.00016 0.00076 0.00060 2.03353 R28 2.60788 0.00064 0.01095 -0.01012 0.00086 2.60874 R29 2.60450 0.00098 0.01318 -0.00755 0.00563 2.61013 R30 2.02915 0.00045 0.00161 -0.00095 0.00087 2.03002 R31 2.02510 0.00085 0.00188 0.00149 0.00345 2.02855 R32 2.02403 0.00093 0.00057 0.00339 0.00405 2.02808 R33 2.03034 -0.00001 0.00028 -0.00001 0.00050 2.03085 A1 2.06917 -0.00007 -0.00330 -0.00403 -0.00740 2.06177 A2 2.06762 0.00002 -0.00201 -0.00287 -0.00491 2.06272 A3 2.15764 0.00002 -0.00070 -0.02247 -0.02318 2.13446 A4 1.91336 0.00011 0.00029 -0.01073 -0.01042 1.90294 A5 1.52988 -0.00007 0.00081 -0.01020 -0.00929 1.52059 A6 1.92607 0.00004 -0.00062 -0.01585 -0.01646 1.90961 A7 1.54306 -0.00014 0.00038 -0.01511 -0.01466 1.52840 A8 2.12169 -0.00012 0.00480 0.00135 0.00588 2.12757 A9 1.70387 -0.00009 0.00192 -0.00578 -0.00399 1.69988 A10 1.88739 -0.00009 0.00008 -0.00268 -0.00272 1.88467 A11 1.69645 -0.00013 0.00257 -0.00267 -0.00025 1.69620 A12 1.88806 -0.00010 0.00031 -0.00273 -0.00257 1.88549 A13 0.75792 0.00018 -0.00045 -0.00579 -0.00627 0.75165 A14 0.75622 0.00026 -0.00054 -0.00515 -0.00578 0.75044 A15 0.89452 0.00051 0.00387 -0.00325 0.00046 0.89498 A16 0.99530 0.00055 0.00239 -0.00022 0.00197 0.99727 A17 0.99615 0.00050 0.00255 -0.00048 0.00193 0.99807 A18 0.91839 0.00044 0.00207 0.00350 0.00537 0.92376 A19 2.09970 -0.00005 0.00223 -0.00363 -0.00158 2.09812 A20 2.09258 -0.00020 -0.00655 0.00003 -0.00755 2.08503 A21 2.16611 0.00026 -0.00038 -0.00120 -0.00171 2.16440 A22 2.02154 -0.00033 -0.00042 -0.01264 -0.01388 2.00766 A23 2.24409 0.00074 0.00493 -0.00105 0.00382 2.24791 A24 1.48443 0.00029 0.00434 0.00107 0.00550 1.48993 A25 1.50638 0.00036 0.00367 0.00866 0.01237 1.51875 A26 2.02778 0.00106 0.00730 0.03056 0.03791 2.06569 A27 1.35917 0.00074 0.00930 0.02978 0.03957 1.39875 A28 0.82502 0.00042 -0.00027 -0.00434 -0.00472 0.82030 A29 0.82018 0.00035 0.00057 -0.00925 -0.00877 0.81142 A30 0.73331 0.00023 -0.00208 -0.00720 -0.00940 0.72390 A31 2.08723 0.00002 -0.00346 0.00054 -0.00396 2.08327 A32 2.10480 -0.00015 0.00150 -0.00530 -0.00392 2.10088 A33 2.15996 0.00047 -0.00027 0.00151 0.00105 2.16101 A34 2.02218 -0.00049 -0.00284 -0.01083 -0.01447 2.00771 A35 1.37456 0.00062 0.00724 0.02464 0.03241 1.40697 A36 2.02981 0.00109 0.00725 0.03043 0.03756 2.06738 A37 2.24882 0.00066 0.00590 -0.00435 0.00142 2.25024 A38 1.49694 0.00028 0.00501 0.01008 0.01505 1.51199 A39 1.49858 0.00027 0.00528 -0.00526 0.00013 1.49872 A40 0.82128 0.00040 0.00069 -0.00942 -0.00875 0.81253 A41 0.82630 0.00037 -0.00036 -0.00500 -0.00545 0.82084 A42 0.73030 0.00034 -0.00085 -0.00546 -0.00640 0.72390 A43 0.76432 0.00029 -0.00171 -0.00987 -0.01167 0.75265 A44 0.76618 0.00036 -0.00072 -0.01141 -0.01223 0.75395 A45 2.09092 0.00038 0.00412 0.01984 0.02382 2.11475 A46 0.90304 0.00065 0.00307 -0.00805 -0.00496 0.89807 A47 1.01466 0.00062 0.00152 -0.01297 -0.01149 1.00317 A48 1.87267 0.00024 0.00413 0.01759 0.02154 1.89421 A49 1.71636 -0.00001 0.00010 -0.01307 -0.01294 1.70342 A50 1.01465 0.00055 0.00031 -0.01228 -0.01198 1.00267 A51 0.94382 0.00046 -0.00035 -0.01444 -0.01468 0.92914 A52 1.48307 0.00014 0.00504 0.02174 0.02701 1.51008 A53 1.92322 -0.00017 -0.00345 -0.02309 -0.02653 1.89670 A54 1.85995 0.00026 0.00409 0.02350 0.02740 1.88734 A55 1.72142 0.00000 0.00045 -0.01525 -0.01462 1.70680 A56 1.46807 0.00009 0.00488 0.02881 0.03379 1.50186 A57 1.91962 -0.00007 -0.00192 -0.02261 -0.02441 1.89521 A58 2.06542 -0.00019 -0.00199 -0.00159 -0.00336 2.06207 A59 2.06802 -0.00019 -0.00208 -0.00470 -0.00657 2.06144 A60 2.12056 0.00022 0.00390 0.00415 0.00748 2.12804 A61 0.82501 0.00060 0.00026 -0.00566 -0.00560 0.81942 A62 0.81459 0.00054 0.00145 -0.00426 -0.00282 0.81177 A63 2.21522 0.00093 0.00692 0.01717 0.02403 2.23924 A64 0.73230 0.00034 -0.00150 -0.00677 -0.00839 0.72391 A65 1.46614 0.00033 0.00523 0.01551 0.02121 1.48735 A66 2.09340 0.00076 0.00190 -0.00841 -0.00678 2.08662 A67 2.12988 0.00077 0.00241 0.01871 0.02087 2.15075 A68 1.47591 0.00034 0.00518 0.02425 0.02935 1.50526 A69 1.43008 0.00034 0.00318 -0.00875 -0.00542 1.42466 A70 2.09790 0.00008 0.00127 -0.00521 -0.00472 2.09318 A71 2.09262 -0.00033 -0.00438 0.00128 -0.00349 2.08913 A72 2.02345 -0.00039 -0.00100 -0.01146 -0.01296 2.01049 A73 0.81262 0.00041 0.00098 -0.00306 -0.00212 0.81050 A74 0.82528 0.00050 -0.00113 -0.00480 -0.00616 0.81912 A75 2.20879 0.00100 0.00904 0.02147 0.03060 2.23939 A76 0.73335 0.00015 -0.00158 -0.00736 -0.00905 0.72430 A77 2.13979 0.00049 0.00102 0.01452 0.01537 2.15516 A78 1.40434 0.00046 0.00546 0.00439 0.00998 1.41431 A79 1.48270 0.00047 0.00742 0.02394 0.03147 1.51417 A80 2.07776 0.00071 0.00368 0.00160 0.00510 2.08286 A81 1.45013 0.00048 0.00897 0.02167 0.03113 1.48127 A82 2.09129 -0.00023 -0.00426 0.00279 -0.00213 2.08916 A83 2.10059 0.00007 0.00078 -0.00842 -0.00864 2.09195 A84 2.02549 -0.00046 -0.00164 -0.01281 -0.01546 2.01003 D1 0.21731 0.00090 0.00556 0.02713 0.03256 0.24988 D2 2.95124 -0.00082 -0.00920 -0.02130 -0.03034 2.92091 D3 -1.66423 0.00020 -0.00146 0.01870 0.01725 -1.64698 D4 3.11828 0.00011 0.00281 0.00010 0.00279 3.12107 D5 -0.43098 -0.00162 -0.01194 -0.04834 -0.06011 -0.49109 D6 1.23673 -0.00059 -0.00420 -0.00834 -0.01252 1.22421 D7 2.26462 0.00094 0.00581 0.00839 0.01416 2.27878 D8 -1.28464 -0.00079 -0.00895 -0.04005 -0.04874 -1.33338 D9 0.38307 0.00024 -0.00120 -0.00005 -0.00115 0.38192 D10 1.91775 0.00073 0.00526 0.01162 0.01688 1.93464 D11 -1.63150 -0.00099 -0.00950 -0.03682 -0.04602 -1.67752 D12 0.03621 0.00003 -0.00175 0.00318 0.00157 0.03778 D13 -2.96635 0.00093 0.00920 0.02599 0.03509 -2.93126 D14 -0.23121 -0.00091 -0.00631 -0.02028 -0.02648 -0.25769 D15 1.63599 -0.00024 0.00201 -0.00902 -0.00708 1.62890 D16 0.41566 0.00174 0.01211 0.05316 0.06521 0.48087 D17 -3.13238 -0.00010 -0.00340 0.00688 0.00364 -3.12874 D18 -1.26519 0.00057 0.00492 0.01815 0.02303 -1.24215 D19 1.25978 0.00096 0.00906 0.04831 0.05725 1.31703 D20 -2.28826 -0.00088 -0.00646 0.00203 -0.00432 -2.29259 D21 -0.42107 -0.00021 0.00186 0.01330 0.01507 -0.40600 D22 1.60070 0.00116 0.00938 0.04708 0.05626 1.65695 D23 -1.94735 -0.00069 -0.00613 0.00081 -0.00531 -1.95266 D24 -0.08015 -0.00001 0.00219 0.01207 0.01408 -0.06607 D25 2.42713 -0.00012 -0.00099 0.00121 0.00008 2.42721 D26 -2.42441 0.00007 0.00059 -0.00412 -0.00325 -2.42765 D27 -3.12324 -0.00004 -0.00096 -0.00833 -0.00928 -3.13252 D28 3.11271 0.00006 0.00195 0.01528 0.01706 3.12978 D29 -1.73883 0.00025 0.00353 0.00996 0.01373 -1.72509 D30 -2.43766 0.00014 0.00198 0.00574 0.00770 -2.42996 D31 1.70974 -0.00029 -0.00245 -0.00047 -0.00313 1.70661 D32 3.14138 -0.00009 -0.00087 -0.00580 -0.00646 3.13493 D33 2.44255 -0.00021 -0.00242 -0.01001 -0.01249 2.43006 D34 -2.47705 0.00017 0.00318 0.00288 0.00608 -2.47098 D35 -1.45350 0.00008 0.00009 -0.00181 -0.00178 -1.45529 D36 -1.96561 0.00020 -0.00009 -0.01685 -0.01698 -1.98259 D37 1.64125 0.00025 0.00581 0.01479 0.02055 1.66180 D38 2.66480 0.00016 0.00272 0.01010 0.01269 2.67749 D39 2.15269 0.00028 0.00254 -0.00494 -0.00251 2.15018 D40 2.04690 0.00009 0.00342 0.01611 0.01953 2.06643 D41 3.07045 0.00000 0.00033 0.01142 0.01168 3.08212 D42 2.55834 0.00012 0.00015 -0.00362 -0.00353 2.55481 D43 2.50505 0.00014 0.00159 0.01456 0.01618 2.52123 D44 -2.75459 0.00004 -0.00151 0.00987 0.00833 -2.74627 D45 3.01649 0.00016 -0.00169 -0.00518 -0.00688 3.00961 D46 1.44260 0.00006 -0.00080 0.00552 0.00471 1.44731 D47 2.46854 -0.00020 -0.00298 -0.00111 -0.00415 2.46438 D48 1.99173 -0.00022 -0.00097 0.00979 0.00888 2.00061 D49 -2.67626 0.00003 -0.00197 -0.00557 -0.00744 -2.68369 D50 -1.65032 -0.00023 -0.00415 -0.01219 -0.01630 -1.66662 D51 -2.12712 -0.00025 -0.00213 -0.00129 -0.00327 -2.13039 D52 -3.10745 0.00030 0.00101 0.00263 0.00365 -3.10379 D53 -2.08151 0.00003 -0.00116 -0.00399 -0.00522 -2.08672 D54 -2.55831 0.00002 0.00085 0.00691 0.00782 -2.55050 D55 2.71684 0.00022 0.00230 0.00422 0.00647 2.72331 D56 -2.54041 -0.00004 0.00013 -0.00241 -0.00240 -2.54281 D57 -3.01721 -0.00006 0.00214 0.00849 0.01063 -3.00658 D58 -2.56269 0.00004 -0.00056 0.00270 0.00212 -2.56057 D59 -3.02361 0.00002 0.00066 0.00423 0.00516 -3.01845 D60 2.01452 -0.00025 -0.00331 -0.01270 -0.01602 1.99850 D61 -2.11772 -0.00037 -0.00394 -0.01392 -0.01779 -2.13551 D62 -2.08272 0.00000 -0.00255 -0.00476 -0.00740 -2.09012 D63 -2.54363 -0.00002 -0.00133 -0.00322 -0.00437 -2.54800 D64 2.49449 -0.00029 -0.00530 -0.02016 -0.02554 2.46895 D65 -1.63775 -0.00041 -0.00592 -0.02138 -0.02732 -1.66506 D66 -3.10488 0.00007 0.00065 -0.00127 -0.00062 -3.10551 D67 2.71739 0.00005 0.00187 0.00026 0.00241 2.71980 D68 1.47233 -0.00022 -0.00210 -0.01668 -0.01876 1.45356 D69 -2.65991 -0.00034 -0.00273 -0.01790 -0.02054 -2.68045 D70 2.02297 -0.00014 -0.00158 -0.00823 -0.00970 2.01327 D71 0.96277 -0.00043 -0.00363 -0.00766 -0.01105 0.95172 D72 2.57568 -0.00005 -0.00041 -0.00718 -0.00759 2.56809 D73 3.03370 -0.00008 -0.00126 -0.00787 -0.00937 3.02433 D74 -1.97558 0.00018 0.00229 -0.00361 -0.00133 -1.97690 D75 2.15625 0.00029 0.00288 -0.00030 0.00251 2.15877 D76 3.07269 0.00009 0.00003 0.01268 0.01276 3.08546 D77 -2.75248 0.00006 -0.00082 0.01199 0.01098 -2.74149 D78 -1.47857 0.00032 0.00273 0.01625 0.01903 -1.45954 D79 2.65326 0.00043 0.00332 0.01956 0.02287 2.67613 D80 2.05615 -0.00002 0.00142 0.01323 0.01479 2.07094 D81 2.51416 -0.00005 0.00058 0.01255 0.01301 2.52717 D82 -2.49512 0.00021 0.00413 0.01680 0.02106 -2.47406 D83 1.63671 0.00033 0.00472 0.02011 0.02490 1.66162 D84 -2.04681 0.00001 0.00177 0.01510 0.01687 -2.02994 D85 -0.93652 0.00030 0.00137 -0.00066 0.00042 -0.93610 D86 -0.44222 -0.00001 0.00188 0.02351 0.02568 -0.41654 D87 -2.25008 -0.00113 -0.00799 -0.02033 -0.02816 -2.27824 D88 1.29831 0.00075 0.00475 0.02542 0.03007 1.32838 D89 -0.10068 0.00021 0.00285 0.02308 0.02580 -0.07488 D90 -1.90855 -0.00091 -0.00703 -0.02076 -0.02803 -1.93658 D91 1.63985 0.00097 0.00571 0.02499 0.03019 1.67004 D92 1.56255 0.00020 0.00613 0.03546 0.04175 1.60430 D93 -0.24532 -0.00092 -0.00375 -0.00839 -0.01208 -0.25740 D94 -2.98011 0.00096 0.00899 0.03736 0.04614 -2.93397 D95 -1.31790 0.00092 0.00725 0.04557 0.05335 -1.26455 D96 -3.12576 -0.00020 -0.00263 0.00172 -0.00049 -3.12625 D97 0.42263 0.00168 0.01011 0.04747 0.05774 0.48037 D98 0.40177 0.00007 -0.00170 -0.00870 -0.01051 0.39126 D99 -1.30939 -0.00073 -0.00677 -0.02642 -0.03303 -1.34242 D100 2.22888 0.00116 0.01009 0.02958 0.03942 2.26830 D101 0.05206 -0.00018 -0.00216 -0.00509 -0.00711 0.04495 D102 -1.65910 -0.00097 -0.00723 -0.02282 -0.02964 -1.68873 D103 1.87917 0.00092 0.00963 0.03319 0.04282 1.92199 D104 -1.59203 -0.00017 -0.00611 -0.02507 -0.03123 -1.62327 D105 2.97999 -0.00096 -0.01118 -0.04280 -0.05376 2.92623 D106 0.23508 0.00093 0.00567 0.01320 0.01869 0.25377 D107 1.28804 -0.00089 -0.00722 -0.03475 -0.04236 1.24568 D108 -0.42312 -0.00168 -0.01229 -0.05248 -0.06489 -0.48801 D109 3.11515 0.00021 0.00457 0.00353 0.00757 3.12271 Item Value Threshold Converged? Maximum Force 0.001721 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.107558 0.001800 NO RMS Displacement 0.013947 0.001200 NO Predicted change in Energy=-8.279410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096959 -1.617085 -1.914549 2 1 0 -0.101657 -2.683670 -1.773759 3 6 0 1.119850 -0.964011 -1.902137 4 1 0 2.033963 -1.522258 -1.986331 5 1 0 1.176425 0.053857 -2.239367 6 6 0 -1.291706 -0.936761 -1.784735 7 1 0 -1.353338 0.085226 -2.107772 8 1 0 -2.223535 -1.470720 -1.785887 9 6 0 0.028323 0.266683 0.343531 10 1 0 0.023670 1.330597 0.182138 11 6 0 -1.182129 -0.397050 0.345216 12 1 0 -2.097925 0.158506 0.426892 13 1 0 -1.231397 -1.412474 0.689902 14 6 0 1.229351 -0.404666 0.222716 15 1 0 1.309145 -1.417915 0.567307 16 1 0 2.151535 0.146955 0.207862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.381045 2.113241 0.000000 4 H 2.134238 2.440273 1.074397 0.000000 5 H 2.125809 3.056851 1.073769 1.812053 0.000000 6 C 1.380982 2.113771 2.414566 3.382827 2.698089 7 H 2.124544 3.056969 2.694410 3.751341 2.533378 8 H 2.135486 2.444129 3.383563 4.262525 3.753627 9 C 2.943332 3.633785 2.783714 3.556846 2.834571 10 H 3.619321 4.467167 3.288014 4.108810 2.970286 11 C 2.787941 3.299410 3.266672 4.128613 3.527912 12 H 3.555128 4.111680 4.127771 5.071598 4.223891 13 H 2.848154 2.993639 3.528193 4.223369 4.065508 14 C 2.792304 3.309283 2.199968 2.603133 2.504975 15 H 2.859442 3.012156 2.517939 2.656561 3.171932 16 H 3.559803 4.125062 2.598214 2.759453 2.635989 6 7 8 9 10 6 C 0.000000 7 H 1.073597 0.000000 8 H 1.073974 1.811580 0.000000 9 C 2.778538 2.819716 3.553007 0.000000 10 H 3.277151 2.948014 4.095172 1.076096 0.000000 11 C 2.199997 2.505804 2.603631 1.380485 2.113128 12 H 2.596323 2.642783 2.750736 2.130630 2.436158 13 H 2.520669 3.175682 2.667820 2.127543 3.058996 14 C 3.266300 3.513041 4.134415 1.381222 2.113399 15 H 3.539497 4.062549 4.245014 2.128016 3.058615 16 H 4.123202 4.201204 5.072786 2.130908 2.435053 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.073463 1.813291 0.000000 14 C 2.414601 3.380772 2.699856 0.000000 15 H 2.701469 3.756720 2.543504 1.073212 0.000000 16 H 3.380551 4.255117 3.756117 1.074677 1.813185 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 -1.443101 -0.003098 -0.304209 2 1 0 -1.816382 -0.007339 -1.313214 3 6 0 -1.071121 1.207143 0.247365 4 1 0 -1.363454 2.128087 -0.222459 5 1 0 -0.891682 1.273123 1.303977 6 6 0 -1.066550 -1.207399 0.257021 7 1 0 -0.878135 -1.260204 1.312635 8 1 0 -1.359813 -2.134374 -0.199197 9 6 0 1.435976 -0.001127 0.307441 10 1 0 1.789379 -0.005201 1.323843 11 6 0 1.071773 -1.205634 -0.260239 12 1 0 1.360548 -2.128117 0.208406 13 1 0 0.900400 -1.264696 -1.318287 14 6 0 1.071852 1.208947 -0.250151 15 1 0 0.907395 1.278779 -1.308385 16 1 0 1.358766 2.126948 0.229312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5663868 3.6643594 2.3320190 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 227.7768081856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615143499 A.U. after 12 cycles Convg = 0.4536D-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 -0.000119702 -0.001303959 0.000391936 2 1 -0.000081562 -0.000126647 0.000105508 3 6 0.000668499 0.004479030 0.010428234 4 1 -0.000228349 -0.000018630 0.000188047 5 1 0.000436465 -0.000657690 0.000000170 6 6 0.000973191 0.004226038 0.010321593 7 1 -0.000606196 -0.000545863 -0.000107363 8 1 0.000098480 -0.000329779 0.000316276 9 6 0.000510221 -0.000005889 0.000690031 10 1 -0.000040247 -0.000058891 0.000180166 11 6 -0.000862573 -0.002746663 -0.010903009 12 1 -0.000195685 -0.000333658 -0.000074953 13 1 -0.000263275 0.000390046 -0.000270765 14 6 -0.000419455 -0.002610104 -0.010892418 15 1 0.000187564 0.000180470 -0.000259689 16 1 -0.000057374 -0.000537811 -0.000113764 ------------------------------------------------------------------- Cartesian Forces: Max 0.010903009 RMS 0.003267800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002339403 RMS 0.000493015 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -8.64D-04 DEPred=-8.28D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 3.85D-01 DXNew= 1.4270D+00 1.1557D+00 Trust test= 1.04D+00 RLast= 3.85D-01 DXMaxT set to 1.16D+00 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00267 0.00548 0.00736 0.00813 0.00862 Eigenvalues --- 0.00926 0.00981 0.01183 0.01209 0.01220 Eigenvalues --- 0.01241 0.01255 0.01346 0.01557 0.01567 Eigenvalues --- 0.01902 0.02015 0.02184 0.03115 0.03439 Eigenvalues --- 0.03569 0.04460 0.05655 0.05995 0.06135 Eigenvalues --- 0.07194 0.18411 0.23321 0.23981 0.25900 Eigenvalues --- 0.26363 0.28209 0.29222 0.30588 0.31551 Eigenvalues --- 0.32057 0.32823 0.35711 0.39018 0.39074 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.14702194D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05851 -0.05851 Iteration 1 RMS(Cart)= 0.00410725 RMS(Int)= 0.00002835 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00001952 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001952 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03306 0.00014 0.00005 0.00020 0.00025 2.03331 R2 2.60980 0.00097 0.00030 0.00070 0.00100 2.61080 R3 2.60968 0.00077 0.00017 -0.00014 0.00007 2.60975 R4 5.56209 -0.00050 0.00274 0.00214 0.00486 5.56695 R5 5.26845 -0.00112 0.00093 -0.00359 -0.00270 5.26575 R6 5.38223 -0.00054 0.00220 -0.01017 -0.00797 5.37426 R7 5.27669 -0.00108 0.00083 -0.00738 -0.00655 5.27014 R8 5.40356 -0.00052 0.00289 -0.01958 -0.01670 5.38687 R9 2.03032 0.00051 -0.00012 -0.00032 -0.00043 2.02988 R10 2.02913 -0.00002 0.00032 -0.00176 -0.00141 2.02772 R11 5.26046 -0.00116 0.00233 0.00525 0.00756 5.26802 R12 4.15734 -0.00233 0.00000 0.00000 0.00001 4.15735 R13 4.75821 -0.00124 0.00148 -0.00870 -0.00721 4.75101 R14 4.90991 -0.00156 0.00319 -0.00492 -0.00173 4.90818 R15 4.91921 -0.00150 0.00079 -0.00742 -0.00664 4.91257 R16 5.35656 -0.00028 0.00724 0.01203 0.01926 5.37582 R17 4.73372 -0.00126 0.00443 0.00522 0.00965 4.74337 R18 2.02880 0.00010 0.00033 -0.00173 -0.00136 2.02745 R19 2.02952 0.00073 0.00006 0.00006 0.00013 2.02964 R20 5.25068 -0.00111 0.00276 0.01068 0.01342 5.26410 R21 4.15739 -0.00234 0.00000 0.00000 0.00001 4.15740 R22 4.90634 -0.00142 0.00262 -0.00187 0.00072 4.90706 R23 4.76337 -0.00127 0.00021 -0.01193 -0.01170 4.75168 R24 5.32849 -0.00018 0.00827 0.02569 0.03394 5.36243 R25 4.73528 -0.00121 0.00418 0.00342 0.00761 4.74289 R26 4.92015 -0.00148 0.00087 -0.00879 -0.00791 4.91224 R27 2.03353 -0.00009 0.00004 -0.00022 -0.00018 2.03334 R28 2.60874 0.00089 0.00005 0.00212 0.00219 2.61093 R29 2.61013 0.00067 0.00033 0.00115 0.00149 2.61162 R30 2.03002 0.00058 0.00005 -0.00013 -0.00005 2.02997 R31 2.02855 0.00020 0.00020 -0.00081 -0.00059 2.02796 R32 2.02808 0.00031 0.00024 -0.00043 -0.00019 2.02788 R33 2.03085 0.00040 0.00003 -0.00072 -0.00068 2.03016 A1 2.06177 0.00015 -0.00043 -0.00014 -0.00058 2.06119 A2 2.06272 0.00012 -0.00029 -0.00080 -0.00108 2.06163 A3 2.13446 0.00013 -0.00136 -0.00678 -0.00815 2.12631 A4 1.90294 0.00005 -0.00061 -0.00378 -0.00440 1.89855 A5 1.52059 -0.00004 -0.00054 -0.00435 -0.00487 1.51572 A6 1.90961 0.00008 -0.00096 -0.00718 -0.00815 1.90146 A7 1.52840 -0.00003 -0.00086 -0.00826 -0.00912 1.51928 A8 2.12757 -0.00039 0.00034 0.00071 0.00104 2.12861 A9 1.69988 -0.00009 -0.00023 0.00167 0.00141 1.70129 A10 1.88467 -0.00005 -0.00016 0.00491 0.00473 1.88940 A11 1.69620 -0.00011 -0.00001 0.00367 0.00365 1.69986 A12 1.88549 -0.00005 -0.00015 0.00478 0.00462 1.89011 A13 0.75165 0.00024 -0.00037 0.00108 0.00072 0.75236 A14 0.75044 0.00023 -0.00034 0.00177 0.00142 0.75186 A15 0.89498 0.00045 0.00003 0.00128 0.00130 0.89628 A16 0.99727 0.00045 0.00012 0.00331 0.00341 1.00069 A17 0.99807 0.00044 0.00011 0.00269 0.00279 1.00087 A18 0.92376 0.00039 0.00031 0.00448 0.00478 0.92854 A19 2.09812 -0.00035 -0.00009 -0.00273 -0.00285 2.09527 A20 2.08503 0.00017 -0.00044 0.00632 0.00583 2.09086 A21 2.16440 0.00039 -0.00010 -0.00319 -0.00331 2.16109 A22 2.00766 -0.00020 -0.00081 -0.00124 -0.00208 2.00558 A23 2.24791 0.00045 0.00022 -0.00480 -0.00459 2.24332 A24 1.48993 0.00003 0.00032 -0.00517 -0.00485 1.48509 A25 1.51875 0.00011 0.00072 -0.00508 -0.00437 1.51437 A26 2.06569 0.00064 0.00222 0.00414 0.00635 2.07204 A27 1.39875 0.00027 0.00232 0.00336 0.00570 1.40445 A28 0.82030 0.00038 -0.00028 0.00072 0.00043 0.82073 A29 0.81142 0.00039 -0.00051 0.00053 0.00001 0.81143 A30 0.72390 0.00031 -0.00055 0.00017 -0.00039 0.72352 A31 2.08327 0.00023 -0.00023 0.00698 0.00671 2.08998 A32 2.10088 -0.00038 -0.00023 -0.00384 -0.00412 2.09676 A33 2.16101 0.00046 0.00006 -0.00153 -0.00149 2.15952 A34 2.00771 -0.00022 -0.00085 -0.00090 -0.00175 2.00596 A35 1.40697 0.00024 0.00190 -0.00096 0.00098 1.40795 A36 2.06738 0.00062 0.00220 0.00293 0.00506 2.07244 A37 2.25024 0.00044 0.00008 -0.00645 -0.00642 2.24382 A38 1.51199 0.00006 0.00088 -0.00237 -0.00148 1.51051 A39 1.49872 -0.00001 0.00001 -0.00989 -0.00987 1.48885 A40 0.81253 0.00046 -0.00051 0.00005 -0.00045 0.81208 A41 0.82084 0.00039 -0.00032 0.00027 -0.00006 0.82078 A42 0.72390 0.00032 -0.00037 0.00012 -0.00026 0.72364 A43 0.75265 0.00027 -0.00068 0.00033 -0.00036 0.75229 A44 0.75395 0.00026 -0.00072 -0.00051 -0.00123 0.75272 A45 2.11475 0.00022 0.00139 0.00645 0.00783 2.12258 A46 0.89807 0.00043 -0.00029 -0.00117 -0.00144 0.89663 A47 1.00317 0.00043 -0.00067 -0.00033 -0.00100 1.00217 A48 1.89421 0.00007 0.00126 0.00346 0.00471 1.89892 A49 1.70342 -0.00006 -0.00076 -0.00232 -0.00309 1.70033 A50 1.00267 0.00042 -0.00070 0.00000 -0.00070 1.00197 A51 0.92914 0.00043 -0.00086 0.00221 0.00136 0.93050 A52 1.51008 0.00003 0.00158 0.00451 0.00610 1.51618 A53 1.89670 -0.00007 -0.00155 -0.00319 -0.00474 1.89195 A54 1.88734 0.00009 0.00160 0.00695 0.00853 1.89587 A55 1.70680 -0.00007 -0.00086 -0.00408 -0.00491 1.70189 A56 1.50186 0.00003 0.00198 0.00868 0.01066 1.51252 A57 1.89521 -0.00005 -0.00143 -0.00238 -0.00381 1.89140 A58 2.06207 0.00000 -0.00020 0.00017 0.00001 2.06208 A59 2.06144 0.00001 -0.00038 0.00085 0.00049 2.06193 A60 2.12804 -0.00014 0.00044 -0.00120 -0.00083 2.12721 A61 0.81942 0.00043 -0.00033 0.00161 0.00128 0.82070 A62 0.81177 0.00040 -0.00016 0.00002 -0.00015 0.81162 A63 2.23924 0.00050 0.00141 -0.00057 0.00082 2.24007 A64 0.72391 0.00032 -0.00049 0.00002 -0.00047 0.72344 A65 1.48735 0.00006 0.00124 -0.00370 -0.00244 1.48490 A66 2.08662 0.00054 -0.00040 -0.00802 -0.00847 2.07815 A67 2.15075 0.00046 0.00122 0.00569 0.00686 2.15761 A68 1.50526 0.00011 0.00172 0.00099 0.00270 1.50796 A69 1.42466 0.00019 -0.00032 -0.01100 -0.01130 1.41336 A70 2.09318 -0.00012 -0.00028 0.00249 0.00216 2.09534 A71 2.08913 -0.00009 -0.00020 0.00156 0.00135 2.09048 A72 2.01049 -0.00016 -0.00076 -0.00292 -0.00370 2.00678 A73 0.81050 0.00040 -0.00012 0.00066 0.00053 0.81103 A74 0.81912 0.00043 -0.00036 0.00192 0.00154 0.82066 A75 2.23939 0.00051 0.00179 -0.00111 0.00066 2.24005 A76 0.72430 0.00026 -0.00053 -0.00038 -0.00092 0.72338 A77 2.15516 0.00045 0.00090 0.00314 0.00403 2.15919 A78 1.41431 0.00020 0.00058 -0.00564 -0.00504 1.40927 A79 1.51417 0.00010 0.00184 -0.00380 -0.00196 1.51221 A80 2.08286 0.00049 0.00030 -0.00600 -0.00571 2.07715 A81 1.48127 0.00007 0.00182 -0.00148 0.00036 1.48163 A82 2.08916 -0.00006 -0.00012 0.00234 0.00219 2.09135 A83 2.09195 -0.00014 -0.00051 0.00254 0.00198 2.09393 A84 2.01003 -0.00018 -0.00090 -0.00268 -0.00363 2.00641 D1 0.24988 0.00048 0.00191 -0.00021 0.00170 0.25158 D2 2.92091 -0.00047 -0.00178 0.00510 0.00333 2.92424 D3 -1.64698 0.00030 0.00101 0.01244 0.01343 -1.63355 D4 3.12107 0.00004 0.00016 -0.00131 -0.00114 3.11993 D5 -0.49109 -0.00092 -0.00352 0.00400 0.00049 -0.49059 D6 1.22421 -0.00014 -0.00073 0.01134 0.01060 1.23481 D7 2.27878 0.00055 0.00083 -0.00373 -0.00290 2.27588 D8 -1.33338 -0.00040 -0.00285 0.00158 -0.00127 -1.33465 D9 0.38192 0.00037 -0.00007 0.00892 0.00883 0.39075 D10 1.93464 0.00047 0.00099 -0.00266 -0.00165 1.93298 D11 -1.67752 -0.00048 -0.00269 0.00266 -0.00002 -1.67754 D12 0.03778 0.00029 0.00009 0.00999 0.01008 0.04786 D13 -2.93126 0.00050 0.00205 -0.00032 0.00174 -2.92952 D14 -0.25769 -0.00045 -0.00155 0.00488 0.00333 -0.25436 D15 1.62890 -0.00032 -0.00041 -0.00331 -0.00374 1.62516 D16 0.48087 0.00094 0.00382 0.00068 0.00450 0.48537 D17 -3.12874 -0.00001 0.00021 0.00588 0.00609 -3.12265 D18 -1.24215 0.00012 0.00135 -0.00231 -0.00097 -1.24313 D19 1.31703 0.00042 0.00335 0.00623 0.00959 1.32662 D20 -2.29259 -0.00053 -0.00025 0.01143 0.01118 -2.28141 D21 -0.40600 -0.00039 0.00088 0.00324 0.00412 -0.40188 D22 1.65695 0.00051 0.00329 0.00714 0.01044 1.66739 D23 -1.95266 -0.00044 -0.00031 0.01234 0.01203 -1.94063 D24 -0.06607 -0.00030 0.00082 0.00415 0.00497 -0.06111 D25 2.42721 -0.00013 0.00000 -0.00191 -0.00191 2.42530 D26 -2.42765 0.00013 -0.00019 0.00208 0.00192 -2.42574 D27 -3.13252 0.00001 -0.00054 -0.00443 -0.00497 -3.13749 D28 3.12978 0.00001 0.00100 0.00515 0.00613 3.13591 D29 -1.72509 0.00027 0.00080 0.00914 0.00996 -1.71513 D30 -2.42996 0.00015 0.00045 0.00264 0.00308 -2.42689 D31 1.70661 -0.00024 -0.00018 0.00002 -0.00018 1.70643 D32 3.13493 0.00002 -0.00038 0.00401 0.00365 3.13858 D33 2.43006 -0.00010 -0.00073 -0.00249 -0.00324 2.42682 D34 -2.47098 0.00011 0.00036 0.00264 0.00299 -2.46798 D35 -1.45529 0.00014 -0.00010 0.00179 0.00168 -1.45360 D36 -1.98259 0.00007 -0.00099 -0.00355 -0.00455 -1.98714 D37 1.66180 -0.00004 0.00120 0.00341 0.00462 1.66642 D38 2.67749 -0.00001 0.00074 0.00257 0.00331 2.68080 D39 2.15018 -0.00008 -0.00015 -0.00278 -0.00293 2.14726 D40 2.06643 -0.00004 0.00114 0.00885 0.00999 2.07642 D41 3.08212 -0.00001 0.00068 0.00800 0.00868 3.09080 D42 2.55481 -0.00008 -0.00021 0.00266 0.00245 2.55726 D43 2.52123 -0.00005 0.00095 0.00873 0.00967 2.53090 D44 -2.74627 -0.00002 0.00049 0.00789 0.00836 -2.73790 D45 3.00961 -0.00009 -0.00040 0.00254 0.00213 3.01174 D46 1.44731 -0.00005 0.00028 0.00259 0.00286 1.45017 D47 2.46438 -0.00011 -0.00024 0.00065 0.00040 2.46479 D48 2.00061 -0.00006 0.00052 -0.00467 -0.00415 1.99646 D49 -2.68369 0.00006 -0.00044 0.00079 0.00036 -2.68333 D50 -1.66662 0.00001 -0.00095 -0.00114 -0.00210 -1.66872 D51 -2.13039 0.00006 -0.00019 -0.00647 -0.00665 -2.13705 D52 -3.10379 0.00006 0.00021 0.00337 0.00358 -3.10021 D53 -2.08672 0.00001 -0.00031 0.00144 0.00113 -2.08560 D54 -2.55050 0.00006 0.00046 -0.00388 -0.00343 -2.55393 D55 2.72331 0.00009 0.00038 0.00398 0.00435 2.72766 D56 -2.54281 0.00003 -0.00014 0.00204 0.00189 -2.54091 D57 -3.00658 0.00008 0.00062 -0.00328 -0.00266 -3.00924 D58 -2.56057 0.00023 0.00012 0.00469 0.00480 -2.55577 D59 -3.01845 0.00029 0.00030 0.00702 0.00734 -3.01111 D60 1.99850 0.00007 -0.00094 -0.00146 -0.00240 1.99610 D61 -2.13551 0.00007 -0.00104 -0.00109 -0.00212 -2.13763 D62 -2.09012 0.00009 -0.00043 0.00480 0.00436 -2.08576 D63 -2.54800 0.00016 -0.00026 0.00714 0.00690 -2.54110 D64 2.46895 -0.00006 -0.00149 -0.00135 -0.00284 2.46611 D65 -1.66506 -0.00006 -0.00160 -0.00098 -0.00256 -1.66762 D66 -3.10551 0.00004 -0.00004 0.00521 0.00517 -3.10034 D67 2.71980 0.00010 0.00014 0.00754 0.00771 2.72750 D68 1.45356 -0.00012 -0.00110 -0.00095 -0.00204 1.45153 D69 -2.68045 -0.00012 -0.00120 -0.00057 -0.00175 -2.68220 D70 2.01327 0.00014 -0.00057 0.00179 0.00122 2.01449 D71 0.95172 -0.00026 -0.00065 -0.00066 -0.00128 0.95044 D72 2.56809 -0.00022 -0.00044 -0.00830 -0.00872 2.55937 D73 3.02433 -0.00031 -0.00055 -0.00983 -0.01037 3.01395 D74 -1.97690 -0.00011 -0.00008 -0.00928 -0.00933 -1.98624 D75 2.15877 -0.00013 0.00015 -0.01090 -0.01072 2.14805 D76 3.08546 0.00003 0.00075 0.00492 0.00566 3.09112 D77 -2.74149 -0.00006 0.00064 0.00338 0.00401 -2.73749 D78 -1.45954 0.00014 0.00111 0.00393 0.00505 -1.45449 D79 2.67613 0.00012 0.00134 0.00232 0.00366 2.67980 D80 2.07094 0.00000 0.00087 0.00491 0.00578 2.07672 D81 2.52717 -0.00009 0.00076 0.00338 0.00412 2.53130 D82 -2.47406 0.00011 0.00123 0.00393 0.00516 -2.46889 D83 1.66162 0.00009 0.00146 0.00231 0.00378 1.66539 D84 -2.02994 -0.00018 0.00099 0.00612 0.00711 -2.02282 D85 -0.93610 0.00020 0.00002 -0.00736 -0.00736 -0.94347 D86 -0.41654 -0.00010 0.00150 0.01050 0.01206 -0.40447 D87 -2.27824 -0.00053 -0.00165 0.00241 0.00077 -2.27747 D88 1.32838 0.00041 0.00176 0.00045 0.00221 1.33059 D89 -0.07488 -0.00005 0.00151 0.00957 0.01111 -0.06377 D90 -1.93658 -0.00048 -0.00164 0.00148 -0.00019 -1.93677 D91 1.67004 0.00046 0.00177 -0.00049 0.00125 1.67129 D92 1.60430 -0.00004 0.00244 0.01322 0.01571 1.62001 D93 -0.25740 -0.00048 -0.00071 0.00513 0.00441 -0.25299 D94 -2.93397 0.00047 0.00270 0.00316 0.00585 -2.92812 D95 -1.26455 0.00047 0.00312 0.01382 0.01701 -1.24754 D96 -3.12625 0.00004 -0.00003 0.00573 0.00571 -3.12054 D97 0.48037 0.00098 0.00338 0.00376 0.00715 0.48752 D98 0.39126 0.00016 -0.00061 0.00264 0.00202 0.39328 D99 -1.34242 -0.00038 -0.00193 0.00648 0.00455 -1.33787 D100 2.26830 0.00056 0.00231 0.00191 0.00420 2.27250 D101 0.04495 0.00011 -0.00042 0.00597 0.00556 0.05051 D102 -1.68873 -0.00043 -0.00173 0.00981 0.00809 -1.68064 D103 1.92199 0.00051 0.00251 0.00525 0.00774 1.92973 D104 -1.62327 0.00009 -0.00183 -0.00340 -0.00523 -1.62850 D105 2.92623 -0.00045 -0.00315 0.00043 -0.00270 2.92354 D106 0.25377 0.00049 0.00109 -0.00413 -0.00305 0.25073 D107 1.24568 -0.00043 -0.00248 -0.00411 -0.00660 1.23908 D108 -0.48801 -0.00097 -0.00380 -0.00027 -0.00407 -0.49208 D109 3.12271 -0.00003 0.00044 -0.00483 -0.00441 3.11830 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.026147 0.001800 NO RMS Displacement 0.004107 0.001200 NO Predicted change in Energy=-3.408338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095864 -1.615641 -1.913146 2 1 0 -0.098112 -2.681312 -1.764578 3 6 0 1.120207 -0.960013 -1.904406 4 1 0 2.033553 -1.519532 -1.985478 5 1 0 1.180760 0.055840 -2.244637 6 6 0 -1.292552 -0.938141 -1.786072 7 1 0 -1.365258 0.080329 -2.115463 8 1 0 -2.220377 -1.479118 -1.779214 9 6 0 0.030046 0.268022 0.348336 10 1 0 0.028343 1.333178 0.195974 11 6 0 -1.183096 -0.393180 0.342553 12 1 0 -2.098965 0.162334 0.423343 13 1 0 -1.237835 -1.409337 0.683257 14 6 0 1.229603 -0.406558 0.222002 15 1 0 1.308999 -1.422057 0.559675 16 1 0 2.154165 0.140404 0.208880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075979 0.000000 3 C 1.381576 2.113462 0.000000 4 H 2.132811 2.437729 1.074167 0.000000 5 H 2.129202 3.059080 1.073024 1.810032 0.000000 6 C 1.381020 2.113242 2.415757 3.382417 2.704727 7 H 2.128053 3.058667 2.702664 3.758772 2.549410 8 H 2.133104 2.439158 3.382993 4.259119 3.760378 9 C 2.945902 3.630344 2.787717 3.557538 2.844762 10 H 3.627582 4.469439 3.295828 4.113096 2.986007 11 C 2.786515 3.294350 3.267312 4.127376 3.533127 12 H 3.554264 4.108130 4.128092 5.070384 4.229190 13 H 2.843935 2.984758 3.529624 4.223301 4.070492 14 C 2.788836 3.299065 2.199975 2.599619 2.510081 15 H 2.850607 2.994635 2.514125 2.648072 3.172506 16 H 3.556588 4.114531 2.597299 2.754113 2.640911 6 7 8 9 10 6 C 0.000000 7 H 1.072878 0.000000 8 H 1.074040 1.810019 0.000000 9 C 2.785640 2.837676 3.555751 0.000000 10 H 3.291224 2.975650 4.106959 1.075999 0.000000 11 C 2.200002 2.509828 2.599444 1.381642 2.114091 12 H 2.596702 2.643971 2.749611 2.132952 2.438854 13 H 2.514478 3.173038 2.652172 2.129137 3.059744 14 C 3.267446 3.526203 4.130086 1.382011 2.114328 15 H 3.536208 4.070034 4.234401 2.129966 3.060013 16 H 4.125887 4.218118 5.070699 2.132514 2.437621 11 12 13 14 15 11 C 0.000000 12 H 1.074215 0.000000 13 H 1.073149 1.810870 0.000000 14 C 2.415746 3.382830 2.703067 0.000000 15 H 2.704860 3.760731 2.549862 1.073110 0.000000 16 H 3.382291 4.258590 3.759308 1.074316 1.810704 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 1.441445 -0.000670 0.304361 2 1 0 1.807310 -0.002363 1.316226 3 6 0 1.070248 1.208543 -0.251309 4 1 0 1.359454 2.128934 0.221000 5 1 0 0.894148 1.278370 -1.307479 6 6 0 1.070029 -1.207210 -0.255574 7 1 0 0.889457 -1.271033 -1.311219 8 1 0 1.360298 -2.130172 0.210739 9 6 0 -1.440614 -0.001409 -0.305621 10 1 0 -1.802701 -0.003469 -1.318865 11 6 0 -1.069570 -1.207803 0.256406 12 1 0 -1.356539 -2.130670 -0.212534 13 1 0 -0.894022 -1.271845 1.313161 14 6 0 -1.071351 1.207938 0.252123 15 1 0 -0.899799 1.278008 1.309112 16 1 0 -1.358722 2.127909 -0.222458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619300 3.6623560 2.3296488 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 227.6978927779 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615181100 A.U. after 12 cycles Convg = 0.5718D-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 0.000233209 -0.000032207 0.000118123 2 1 -0.000020767 -0.000006698 -0.000028679 3 6 0.000560883 0.003143328 0.010924456 4 1 0.000031612 -0.000132444 0.000118520 5 1 -0.000146829 -0.000096935 -0.000048289 6 6 0.000515780 0.003164930 0.010808498 7 1 0.000017142 -0.000020312 -0.000159682 8 1 -0.000045509 -0.000229976 0.000163367 9 6 0.000051601 -0.000911780 -0.000016884 10 1 -0.000002835 -0.000060977 -0.000000100 11 6 -0.000352000 -0.002589563 -0.010736794 12 1 -0.000018945 0.000051967 -0.000013289 13 1 0.000061163 0.000167173 -0.000103778 14 6 -0.000719865 -0.002534271 -0.010900934 15 1 -0.000177648 0.000124030 -0.000121198 16 1 0.000013007 -0.000036264 -0.000003335 ------------------------------------------------------------------- Cartesian Forces: Max 0.010924456 RMS 0.003245882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002315168 RMS 0.000479463 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.76D-05 DEPred=-3.41D-05 R= 1.10D+00 SS= 1.41D+00 RLast= 9.09D-02 DXNew= 1.9436D+00 2.7277D-01 Trust test= 1.10D+00 RLast= 9.09D-02 DXMaxT set to 1.16D+00 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00244 0.00491 0.00744 0.00803 0.00838 Eigenvalues --- 0.00926 0.00980 0.01160 0.01211 0.01228 Eigenvalues --- 0.01240 0.01254 0.01367 0.01564 0.01588 Eigenvalues --- 0.01900 0.02022 0.02242 0.03119 0.03431 Eigenvalues --- 0.03457 0.04640 0.05668 0.05847 0.06130 Eigenvalues --- 0.07759 0.18418 0.23473 0.24042 0.25854 Eigenvalues --- 0.26269 0.28193 0.29166 0.30690 0.31658 Eigenvalues --- 0.32079 0.32819 0.35866 0.39042 0.39046 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.17613632D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10492 -0.09347 -0.01145 Iteration 1 RMS(Cart)= 0.00165535 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000568 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000568 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03331 0.00000 0.00004 -0.00002 0.00002 2.03332 R2 2.61080 0.00065 0.00016 -0.00020 -0.00003 2.61077 R3 2.60975 0.00074 0.00004 0.00054 0.00059 2.61034 R4 5.56695 -0.00071 0.00105 -0.00332 -0.00228 5.56467 R5 5.26575 -0.00118 -0.00010 0.00041 0.00030 5.26605 R6 5.37426 -0.00057 -0.00041 0.00007 -0.00034 5.37392 R7 5.27014 -0.00123 -0.00053 -0.00212 -0.00265 5.26749 R8 5.38687 -0.00063 -0.00119 -0.00673 -0.00792 5.37895 R9 2.02988 0.00064 -0.00007 0.00022 0.00016 2.03004 R10 2.02772 0.00029 -0.00009 0.00001 -0.00007 2.02765 R11 5.26802 -0.00129 0.00125 -0.00262 -0.00138 5.26664 R12 4.15735 -0.00232 0.00000 0.00000 0.00000 4.15735 R13 4.75101 -0.00122 -0.00047 -0.00207 -0.00253 4.74847 R14 4.90818 -0.00138 0.00044 -0.00060 -0.00016 4.90803 R15 4.91257 -0.00135 -0.00054 -0.00397 -0.00452 4.90805 R16 5.37582 -0.00053 0.00344 -0.00030 0.00314 5.37896 R17 4.74337 -0.00119 0.00188 0.00434 0.00622 4.74959 R18 2.02745 0.00036 -0.00008 0.00035 0.00029 2.02773 R19 2.02964 0.00068 0.00002 0.00031 0.00033 2.02997 R20 5.26410 -0.00128 0.00195 -0.00105 0.00089 5.26499 R21 4.15740 -0.00230 0.00000 0.00000 0.00000 4.15740 R22 4.90706 -0.00136 0.00059 0.00094 0.00152 4.90858 R23 4.75168 -0.00121 -0.00119 -0.00243 -0.00361 4.74807 R24 5.36243 -0.00048 0.00518 0.00623 0.01140 5.37383 R25 4.74289 -0.00113 0.00161 0.00454 0.00616 4.74905 R26 4.91224 -0.00132 -0.00066 -0.00390 -0.00456 4.90768 R27 2.03334 -0.00006 -0.00001 0.00002 0.00001 2.03335 R28 2.61093 0.00040 0.00024 -0.00126 -0.00101 2.60991 R29 2.61162 0.00039 0.00022 -0.00143 -0.00121 2.61041 R30 2.02997 0.00059 0.00000 0.00000 0.00002 2.02999 R31 2.02796 0.00030 -0.00002 -0.00044 -0.00046 2.02750 R32 2.02788 0.00032 0.00003 -0.00044 -0.00041 2.02747 R33 2.03016 0.00055 -0.00007 -0.00009 -0.00016 2.03001 A1 2.06119 0.00008 -0.00015 0.00033 0.00019 2.06137 A2 2.06163 0.00007 -0.00017 -0.00013 -0.00030 2.06133 A3 2.12631 0.00013 -0.00112 -0.00197 -0.00310 2.12322 A4 1.89855 0.00009 -0.00058 -0.00075 -0.00134 1.89721 A5 1.51572 -0.00002 -0.00062 -0.00069 -0.00130 1.51442 A6 1.90146 0.00010 -0.00104 -0.00205 -0.00310 1.89836 A7 1.51928 -0.00002 -0.00112 -0.00234 -0.00346 1.51582 A8 2.12861 -0.00027 0.00018 -0.00035 -0.00018 2.12843 A9 1.70129 -0.00014 0.00010 0.00011 0.00020 1.70150 A10 1.88940 -0.00013 0.00046 0.00112 0.00157 1.89098 A11 1.69986 -0.00014 0.00038 0.00070 0.00108 1.70094 A12 1.89011 -0.00014 0.00046 0.00055 0.00100 1.89111 A13 0.75236 0.00018 0.00000 -0.00010 -0.00009 0.75227 A14 0.75186 0.00018 0.00008 0.00013 0.00021 0.75207 A15 0.89628 0.00034 0.00014 0.00030 0.00044 0.89672 A16 1.00069 0.00031 0.00038 0.00055 0.00092 1.00161 A17 1.00087 0.00032 0.00032 0.00057 0.00089 1.00175 A18 0.92854 0.00022 0.00056 0.00081 0.00138 0.92992 A19 2.09527 -0.00025 -0.00032 0.00031 -0.00001 2.09526 A20 2.09086 -0.00008 0.00053 -0.00137 -0.00086 2.09000 A21 2.16109 0.00042 -0.00037 -0.00088 -0.00125 2.15984 A22 2.00558 -0.00005 -0.00038 0.00153 0.00115 2.00674 A23 2.24332 0.00044 -0.00044 -0.00235 -0.00279 2.24053 A24 1.48509 0.00012 -0.00045 -0.00155 -0.00200 1.48309 A25 1.51437 0.00014 -0.00032 -0.00278 -0.00310 1.51127 A26 2.07204 0.00061 0.00110 0.00283 0.00393 2.07597 A27 1.40445 0.00027 0.00105 0.00335 0.00441 1.40886 A28 0.82073 0.00031 -0.00001 -0.00022 -0.00023 0.82050 A29 0.81143 0.00036 -0.00010 0.00027 0.00017 0.81159 A30 0.72352 0.00035 -0.00015 0.00035 0.00020 0.72372 A31 2.08998 -0.00005 0.00066 -0.00049 0.00016 2.09014 A32 2.09676 -0.00025 -0.00048 -0.00078 -0.00128 2.09549 A33 2.15952 0.00041 -0.00014 -0.00014 -0.00029 2.15923 A34 2.00596 -0.00007 -0.00035 0.00128 0.00094 2.00690 A35 1.40795 0.00026 0.00047 0.00136 0.00185 1.40980 A36 2.07244 0.00061 0.00096 0.00250 0.00345 2.07589 A37 2.24382 0.00044 -0.00066 -0.00263 -0.00330 2.24052 A38 1.51051 0.00014 0.00002 -0.00066 -0.00063 1.50988 A39 1.48885 0.00010 -0.00103 -0.00371 -0.00474 1.48410 A40 0.81208 0.00036 -0.00015 -0.00021 -0.00036 0.81172 A41 0.82078 0.00032 -0.00007 -0.00013 -0.00020 0.82058 A42 0.72364 0.00035 -0.00010 0.00017 0.00007 0.72371 A43 0.75229 0.00023 -0.00017 -0.00006 -0.00023 0.75206 A44 0.75272 0.00027 -0.00027 -0.00009 -0.00036 0.75236 A45 2.12258 0.00016 0.00109 0.00001 0.00110 2.12368 A46 0.89663 0.00042 -0.00021 0.00031 0.00010 0.89673 A47 1.00217 0.00040 -0.00024 -0.00043 -0.00067 1.00150 A48 1.89892 0.00006 0.00074 -0.00111 -0.00037 1.89855 A49 1.70033 -0.00003 -0.00047 0.00161 0.00113 1.70146 A50 1.00197 0.00038 -0.00021 -0.00051 -0.00072 1.00125 A51 0.93050 0.00028 -0.00003 -0.00130 -0.00132 0.92918 A52 1.51618 -0.00005 0.00095 -0.00117 -0.00021 1.51597 A53 1.89195 -0.00006 -0.00080 0.00000 -0.00081 1.89114 A54 1.89587 0.00006 0.00121 0.00030 0.00150 1.89738 A55 1.70189 -0.00003 -0.00068 0.00074 0.00006 1.70195 A56 1.51252 -0.00006 0.00150 0.00049 0.00200 1.51451 A57 1.89140 -0.00004 -0.00068 0.00032 -0.00036 1.89104 A58 2.06208 0.00000 -0.00004 -0.00125 -0.00127 2.06081 A59 2.06193 0.00000 -0.00002 -0.00099 -0.00101 2.06092 A60 2.12721 -0.00010 0.00000 0.00239 0.00237 2.12959 A61 0.82070 0.00040 0.00007 -0.00029 -0.00021 0.82049 A62 0.81162 0.00041 -0.00005 0.00019 0.00014 0.81176 A63 2.24007 0.00051 0.00036 0.00056 0.00092 2.24099 A64 0.72344 0.00037 -0.00015 0.00046 0.00032 0.72375 A65 1.48490 0.00010 -0.00001 -0.00027 -0.00028 1.48462 A66 2.07815 0.00059 -0.00097 -0.00183 -0.00281 2.07534 A67 2.15761 0.00048 0.00096 0.00040 0.00134 2.15896 A68 1.50796 0.00014 0.00062 0.00172 0.00235 1.51031 A69 1.41336 0.00022 -0.00125 -0.00283 -0.00407 1.40929 A70 2.09534 -0.00018 0.00017 -0.00004 0.00012 2.09546 A71 2.09048 -0.00014 0.00010 -0.00028 -0.00018 2.09030 A72 2.00678 -0.00007 -0.00054 0.00069 0.00015 2.00693 A73 0.81103 0.00039 0.00003 0.00056 0.00059 0.81163 A74 0.82066 0.00037 0.00009 -0.00042 -0.00033 0.82033 A75 2.24005 0.00050 0.00042 0.00001 0.00043 2.24048 A76 0.72338 0.00036 -0.00020 0.00046 0.00026 0.72364 A77 2.15919 0.00048 0.00060 -0.00025 0.00035 2.15954 A78 1.40927 0.00024 -0.00041 -0.00053 -0.00095 1.40832 A79 1.51221 0.00014 0.00015 -0.00110 -0.00095 1.51127 A80 2.07715 0.00058 -0.00054 -0.00130 -0.00184 2.07530 A81 1.48163 0.00013 0.00039 0.00109 0.00149 1.48312 A82 2.09135 -0.00017 0.00021 -0.00111 -0.00091 2.09044 A83 2.09393 -0.00017 0.00011 0.00104 0.00114 2.09506 A84 2.00641 -0.00006 -0.00056 0.00106 0.00049 2.00690 D1 0.25158 0.00048 0.00055 -0.00071 -0.00016 0.25142 D2 2.92424 -0.00045 0.00000 0.00082 0.00083 2.92506 D3 -1.63355 0.00015 0.00161 0.00381 0.00541 -1.62814 D4 3.11993 -0.00001 -0.00009 -0.00133 -0.00142 3.11852 D5 -0.49059 -0.00095 -0.00064 0.00020 -0.00043 -0.49103 D6 1.23481 -0.00034 0.00097 0.00318 0.00415 1.23896 D7 2.27588 0.00054 -0.00014 -0.00141 -0.00155 2.27432 D8 -1.33465 -0.00040 -0.00069 0.00012 -0.00057 -1.33522 D9 0.39075 0.00020 0.00091 0.00310 0.00401 0.39476 D10 1.93298 0.00042 0.00002 -0.00076 -0.00074 1.93225 D11 -1.67754 -0.00052 -0.00053 0.00077 0.00024 -1.67730 D12 0.04786 0.00008 0.00108 0.00375 0.00483 0.05269 D13 -2.92952 0.00046 0.00058 0.00181 0.00240 -2.92712 D14 -0.25436 -0.00047 0.00005 0.00216 0.00221 -0.25215 D15 1.62516 -0.00014 -0.00047 0.00040 -0.00008 1.62508 D16 0.48537 0.00095 0.00122 0.00237 0.00359 0.48896 D17 -3.12265 0.00002 0.00068 0.00271 0.00339 -3.11926 D18 -1.24313 0.00035 0.00016 0.00095 0.00111 -1.24202 D19 1.32662 0.00040 0.00166 0.00388 0.00555 1.33216 D20 -2.28141 -0.00052 0.00112 0.00423 0.00535 -2.27606 D21 -0.40188 -0.00020 0.00060 0.00246 0.00306 -0.39882 D22 1.66739 0.00053 0.00174 0.00436 0.00610 1.67349 D23 -1.94063 -0.00039 0.00120 0.00470 0.00591 -1.93472 D24 -0.06111 -0.00006 0.00068 0.00294 0.00362 -0.05749 D25 2.42530 0.00000 -0.00020 0.00143 0.00123 2.42653 D26 -2.42574 0.00003 0.00016 -0.00069 -0.00051 -2.42625 D27 -3.13749 0.00000 -0.00063 -0.00175 -0.00238 -3.13987 D28 3.13591 0.00003 0.00084 0.00405 0.00489 3.14080 D29 -1.71513 0.00006 0.00120 0.00194 0.00315 -1.71198 D30 -2.42689 0.00003 0.00041 0.00087 0.00128 -2.42561 D31 1.70643 -0.00002 -0.00005 0.00267 0.00261 1.70904 D32 3.13858 0.00001 0.00031 0.00055 0.00087 3.13945 D33 2.42682 -0.00002 -0.00048 -0.00051 -0.00100 2.42582 D34 -2.46798 0.00002 0.00038 0.00004 0.00043 -2.46756 D35 -1.45360 0.00014 0.00016 0.00078 0.00093 -1.45267 D36 -1.98714 0.00000 -0.00067 -0.00397 -0.00465 -1.99179 D37 1.66642 -0.00004 0.00072 -0.00010 0.00062 1.66704 D38 2.68080 0.00008 0.00049 0.00063 0.00113 2.68193 D39 2.14726 -0.00006 -0.00034 -0.00412 -0.00445 2.14280 D40 2.07642 -0.00011 0.00127 0.00208 0.00335 2.07977 D41 3.09080 0.00001 0.00104 0.00281 0.00386 3.09466 D42 2.55726 -0.00013 0.00022 -0.00194 -0.00173 2.55554 D43 2.53090 -0.00005 0.00120 0.00222 0.00342 2.53432 D44 -2.73790 0.00007 0.00097 0.00296 0.00393 -2.73398 D45 3.01174 -0.00007 0.00014 -0.00179 -0.00165 3.01009 D46 1.45017 -0.00013 0.00035 0.00131 0.00166 1.45183 D47 2.46479 0.00000 -0.00001 0.00193 0.00193 2.46671 D48 1.99646 -0.00002 -0.00033 -0.00071 -0.00105 1.99541 D49 -2.68333 -0.00008 -0.00005 0.00073 0.00069 -2.68265 D50 -1.66872 0.00005 -0.00041 0.00135 0.00095 -1.66777 D51 -2.13705 0.00003 -0.00074 -0.00129 -0.00202 -2.13907 D52 -3.10021 -0.00001 0.00042 0.00194 0.00236 -3.09785 D53 -2.08560 0.00012 0.00006 0.00257 0.00262 -2.08297 D54 -2.55393 0.00010 -0.00027 -0.00008 -0.00035 -2.55427 D55 2.72766 -0.00006 0.00053 0.00231 0.00284 2.73050 D56 -2.54091 0.00007 0.00017 0.00294 0.00310 -2.53781 D57 -3.00924 0.00006 -0.00016 0.00029 0.00013 -3.00911 D58 -2.55577 0.00014 0.00053 -0.00006 0.00047 -2.55530 D59 -3.01111 0.00010 0.00083 -0.00009 0.00075 -3.01036 D60 1.99610 0.00002 -0.00044 -0.00135 -0.00178 1.99431 D61 -2.13763 0.00003 -0.00043 -0.00237 -0.00280 -2.14043 D62 -2.08576 0.00011 0.00037 0.00169 0.00206 -2.08370 D63 -2.54110 0.00008 0.00067 0.00166 0.00234 -2.53876 D64 2.46611 -0.00001 -0.00059 0.00040 -0.00019 2.46592 D65 -1.66762 0.00000 -0.00058 -0.00062 -0.00120 -1.66883 D66 -3.10034 -0.00006 0.00054 0.00119 0.00173 -3.09861 D67 2.72750 -0.00010 0.00084 0.00116 0.00200 2.72951 D68 1.45153 -0.00018 -0.00043 -0.00010 -0.00053 1.45100 D69 -2.68220 -0.00017 -0.00042 -0.00113 -0.00154 -2.68375 D70 2.01449 0.00016 0.00002 0.00229 0.00230 2.01680 D71 0.95044 -0.00039 -0.00026 -0.00233 -0.00259 0.94785 D72 2.55937 -0.00017 -0.00100 -0.00219 -0.00318 2.55619 D73 3.01395 -0.00014 -0.00120 -0.00176 -0.00295 3.01100 D74 -1.98624 -0.00004 -0.00099 -0.00379 -0.00477 -1.99101 D75 2.14805 -0.00005 -0.00110 -0.00315 -0.00423 2.14381 D76 3.09112 0.00006 0.00074 0.00334 0.00408 3.09520 D77 -2.73749 0.00009 0.00055 0.00376 0.00430 -2.73318 D78 -1.45449 0.00018 0.00075 0.00174 0.00248 -1.45201 D79 2.67980 0.00018 0.00065 0.00238 0.00302 2.68282 D80 2.07672 -0.00011 0.00078 0.00291 0.00368 2.08040 D81 2.53130 -0.00008 0.00058 0.00334 0.00391 2.53521 D82 -2.46889 0.00002 0.00078 0.00131 0.00209 -2.46680 D83 1.66539 0.00001 0.00068 0.00195 0.00263 1.66802 D84 -2.02282 -0.00012 0.00094 0.00209 0.00303 -2.01979 D85 -0.94347 0.00037 -0.00077 -0.00147 -0.00225 -0.94572 D86 -0.40447 -0.00014 0.00156 0.00453 0.00611 -0.39836 D87 -2.27747 -0.00058 -0.00024 0.00174 0.00151 -2.27597 D88 1.33059 0.00039 0.00058 0.00068 0.00126 1.33184 D89 -0.06377 0.00001 0.00146 0.00565 0.00712 -0.05665 D90 -1.93677 -0.00043 -0.00034 0.00286 0.00251 -1.93426 D91 1.67129 0.00054 0.00048 0.00179 0.00226 1.67355 D92 1.62001 -0.00008 0.00213 0.00375 0.00589 1.62590 D93 -0.25299 -0.00052 0.00032 0.00096 0.00128 -0.25171 D94 -2.92812 0.00045 0.00114 -0.00010 0.00104 -2.92708 D95 -1.24754 0.00038 0.00240 0.00330 0.00572 -1.24182 D96 -3.12054 -0.00005 0.00059 0.00051 0.00111 -3.11943 D97 0.48752 0.00092 0.00141 -0.00055 0.00086 0.48838 D98 0.39328 0.00013 0.00009 0.00110 0.00119 0.39447 D99 -1.33787 -0.00040 0.00010 0.00286 0.00296 -1.33491 D100 2.27250 0.00058 0.00089 0.00021 0.00110 2.27360 D101 0.05051 -0.00002 0.00050 0.00103 0.00154 0.05205 D102 -1.68064 -0.00055 0.00051 0.00280 0.00331 -1.67733 D103 1.92973 0.00043 0.00130 0.00015 0.00145 1.93119 D104 -1.62850 0.00008 -0.00091 0.00065 -0.00025 -1.62874 D105 2.92354 -0.00045 -0.00090 0.00242 0.00152 2.92506 D106 0.25073 0.00053 -0.00011 -0.00023 -0.00034 0.25039 D107 1.23908 -0.00038 -0.00118 0.00107 -0.00011 1.23896 D108 -0.49208 -0.00092 -0.00117 0.00283 0.00166 -0.49042 D109 3.11830 0.00006 -0.00038 0.00018 -0.00020 3.11810 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.008231 0.001800 NO RMS Displacement 0.001655 0.001200 NO Predicted change in Energy=-4.661250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094941 -1.615101 -1.912692 2 1 0 -0.096062 -2.680427 -1.761600 3 6 0 1.120264 -0.957890 -1.905121 4 1 0 2.034429 -1.516486 -1.984428 5 1 0 1.178570 0.057435 -2.247200 6 6 0 -1.292624 -0.938629 -1.786108 7 1 0 -1.367661 0.078425 -2.119818 8 1 0 -2.219118 -1.482165 -1.775283 9 6 0 0.030760 0.266253 0.349151 10 1 0 0.030332 1.331675 0.198625 11 6 0 -1.183536 -0.391691 0.342029 12 1 0 -2.098163 0.165924 0.422537 13 1 0 -1.240786 -1.407788 0.681727 14 6 0 1.229744 -0.407917 0.222187 15 1 0 1.307507 -1.424297 0.556887 16 1 0 2.154904 0.137894 0.210134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075988 0.000000 3 C 1.381560 2.113571 0.000000 4 H 2.132859 2.437910 1.074252 0.000000 5 H 2.128639 3.058821 1.072988 1.810737 0.000000 6 C 1.381334 2.113344 2.415898 3.382681 2.703988 7 H 2.128556 3.058848 2.703667 3.759826 2.549502 8 H 2.132764 2.437906 3.382779 4.258824 3.759968 9 C 2.944695 3.626883 2.786986 3.555058 2.846421 10 H 3.627237 4.467150 3.294816 4.110249 2.987340 11 C 2.786672 3.293353 3.267684 4.127089 3.533464 12 H 3.555031 4.108598 4.127859 5.069743 4.228031 13 H 2.843756 2.983262 3.531111 4.224598 4.071704 14 C 2.787435 3.295069 2.199977 2.597228 2.513373 15 H 2.846417 2.987181 2.512783 2.644843 3.174123 16 H 3.555445 4.110660 2.597215 2.750925 2.645409 6 7 8 9 10 6 C 0.000000 7 H 1.073030 0.000000 8 H 1.074216 1.810836 0.000000 9 C 2.786111 2.843707 3.554172 0.000000 10 H 3.292971 2.983321 4.107802 1.076003 0.000000 11 C 2.200002 2.513086 2.597032 1.381107 2.112825 12 H 2.597507 2.646670 2.749771 2.132549 2.437130 13 H 2.512569 3.173890 2.645668 2.128344 3.058396 14 C 3.267605 3.531010 4.127777 1.381372 2.113131 15 H 3.533579 4.071787 4.228410 2.128661 3.058580 16 H 4.126661 4.223822 5.069373 2.132555 2.437016 11 12 13 14 15 11 C 0.000000 12 H 1.074224 0.000000 13 H 1.072905 1.810757 0.000000 14 C 2.416308 3.382957 2.704521 0.000000 15 H 2.705131 3.761042 2.551403 1.072893 0.000000 16 H 3.382756 4.258460 3.760618 1.074233 1.810736 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 -1.440605 -0.000744 -0.305068 2 1 0 -1.803381 -0.001617 -1.318055 3 6 0 -1.070802 1.207847 0.252839 4 1 0 -1.358214 2.128810 -0.219641 5 1 0 -0.897400 1.275590 1.309554 6 6 0 -1.069803 -1.208051 0.254396 7 1 0 -0.894452 -1.273910 1.310951 8 1 0 -1.356861 -2.130013 -0.216266 9 6 0 1.440299 -0.000039 0.304542 10 1 0 1.803547 -0.000741 1.317376 11 6 0 1.070595 -1.207739 -0.254238 12 1 0 1.358589 -2.129215 0.216823 13 1 0 0.894778 -1.274304 -1.310544 14 6 0 1.070295 1.208569 -0.252730 15 1 0 0.896261 1.277098 -1.309194 16 1 0 1.357265 2.129243 0.220540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613335 3.6637763 2.3298848 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 227.7147108615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615185237 A.U. after 13 cycles Convg = 0.6889D-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 0.000075214 0.000116054 0.000127461 2 1 0.000003544 0.000002369 -0.000005344 3 6 0.000446710 0.002821549 0.010877424 4 1 -0.000021909 -0.000041386 -0.000013618 5 1 -0.000009700 -0.000014021 0.000091508 6 6 0.000608187 0.002850123 0.010784828 7 1 0.000006882 -0.000069248 0.000055026 8 1 0.000000772 -0.000053151 -0.000008524 9 6 0.000090776 0.000232421 -0.000036132 10 1 0.000013287 0.000010687 -0.000007817 11 6 -0.000571898 -0.002971565 -0.010863481 12 1 0.000011609 0.000049063 -0.000008820 13 1 -0.000006270 -0.000016745 -0.000001591 14 6 -0.000620396 -0.002914764 -0.010999460 15 1 -0.000022079 -0.000036018 -0.000029144 16 1 -0.000004727 0.000034633 0.000037685 ------------------------------------------------------------------- Cartesian Forces: Max 0.010999460 RMS 0.003254661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002337768 RMS 0.000482310 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.14D-06 DEPred=-4.66D-06 R= 8.88D-01 SS= 1.41D+00 RLast= 3.84D-02 DXNew= 1.9436D+00 1.1530D-01 Trust test= 8.88D-01 RLast= 3.84D-02 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00210 0.00492 0.00729 0.00802 0.00879 Eigenvalues --- 0.00926 0.00981 0.01201 0.01215 0.01232 Eigenvalues --- 0.01252 0.01268 0.01335 0.01564 0.01612 Eigenvalues --- 0.01897 0.02025 0.02240 0.03117 0.03439 Eigenvalues --- 0.03547 0.04626 0.05663 0.06057 0.06140 Eigenvalues --- 0.07965 0.18400 0.23636 0.24343 0.25840 Eigenvalues --- 0.26305 0.28668 0.29281 0.30299 0.31665 Eigenvalues --- 0.32159 0.32862 0.35848 0.39045 0.39084 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.83216073D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90909 0.13807 -0.05581 0.00865 Iteration 1 RMS(Cart)= 0.00048407 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000213 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03332 0.00000 0.00000 0.00002 0.00002 2.03335 R2 2.61077 0.00054 0.00001 -0.00041 -0.00041 2.61036 R3 2.61034 0.00058 -0.00008 -0.00007 -0.00014 2.61020 R4 5.56467 -0.00061 0.00003 -0.00032 -0.00028 5.56438 R5 5.26605 -0.00120 -0.00029 -0.00037 -0.00066 5.26539 R6 5.37392 -0.00051 -0.00067 0.00027 -0.00040 5.37352 R7 5.26749 -0.00122 -0.00019 -0.00138 -0.00158 5.26591 R8 5.37895 -0.00053 -0.00049 -0.00291 -0.00340 5.37554 R9 2.03004 0.00058 -0.00002 0.00004 0.00002 2.03007 R10 2.02765 0.00041 -0.00011 -0.00012 -0.00023 2.02742 R11 5.26664 -0.00122 0.00014 0.00006 0.00020 5.26684 R12 4.15735 -0.00234 0.00000 0.00000 0.00000 4.15735 R13 4.74847 -0.00118 -0.00033 -0.00038 -0.00071 4.74777 R14 4.90803 -0.00135 -0.00054 0.00133 0.00079 4.90882 R15 4.90805 -0.00138 -0.00002 0.00040 0.00038 4.90843 R16 5.37896 -0.00055 -0.00045 -0.00122 -0.00166 5.37729 R17 4.74959 -0.00124 -0.00076 -0.00043 -0.00119 4.74840 R18 2.02773 0.00037 -0.00014 -0.00014 -0.00028 2.02745 R19 2.02997 0.00059 -0.00003 0.00011 0.00007 2.03005 R20 5.26499 -0.00118 0.00014 0.00098 0.00113 5.26612 R21 4.15740 -0.00232 0.00000 0.00000 0.00000 4.15740 R22 4.90858 -0.00135 -0.00049 0.00080 0.00031 4.90888 R23 4.74807 -0.00117 -0.00025 -0.00021 -0.00046 4.74760 R24 5.37383 -0.00052 -0.00066 0.00207 0.00142 5.37524 R25 4.74905 -0.00122 -0.00082 0.00021 -0.00061 4.74843 R26 4.90768 -0.00137 -0.00009 0.00069 0.00060 4.90828 R27 2.03335 0.00001 -0.00001 -0.00001 -0.00003 2.03332 R28 2.60991 0.00071 0.00019 0.00013 0.00032 2.61023 R29 2.61041 0.00065 0.00013 -0.00009 0.00005 2.61046 R30 2.02999 0.00057 -0.00001 0.00005 0.00003 2.03002 R31 2.02750 0.00042 -0.00002 0.00000 -0.00001 2.02748 R32 2.02747 0.00043 -0.00001 0.00003 0.00002 2.02749 R33 2.03001 0.00057 -0.00002 0.00009 0.00007 2.03007 A1 2.06137 0.00006 0.00002 -0.00016 -0.00014 2.06124 A2 2.06133 0.00005 0.00002 -0.00020 -0.00019 2.06115 A3 2.12322 0.00018 0.00010 0.00013 0.00023 2.12345 A4 1.89721 0.00009 0.00000 0.00039 0.00039 1.89760 A5 1.51442 -0.00004 -0.00003 0.00039 0.00036 1.51477 A6 1.89836 0.00009 0.00004 -0.00029 -0.00025 1.89811 A7 1.51582 -0.00004 0.00001 -0.00046 -0.00045 1.51537 A8 2.12843 -0.00022 0.00001 0.00052 0.00054 2.12897 A9 1.70150 -0.00008 0.00008 0.00021 0.00029 1.70179 A10 1.89098 -0.00007 0.00010 0.00034 0.00045 1.89142 A11 1.70094 -0.00008 0.00008 0.00053 0.00061 1.70155 A12 1.89111 -0.00007 0.00015 0.00021 0.00036 1.89147 A13 0.75227 0.00026 0.00010 0.00001 0.00011 0.75238 A14 0.75207 0.00025 0.00010 0.00014 0.00024 0.75231 A15 0.89672 0.00041 0.00002 0.00005 0.00007 0.89679 A16 1.00161 0.00039 0.00006 0.00001 0.00007 1.00168 A17 1.00175 0.00039 0.00003 -0.00006 -0.00002 1.00173 A18 0.92992 0.00029 0.00005 -0.00018 -0.00013 0.92979 A19 2.09526 -0.00025 -0.00012 -0.00034 -0.00046 2.09480 A20 2.09000 -0.00002 0.00042 0.00013 0.00055 2.09055 A21 2.15984 0.00046 -0.00003 -0.00069 -0.00072 2.15912 A22 2.00674 -0.00012 -0.00008 0.00047 0.00039 2.00713 A23 2.24053 0.00050 0.00000 0.00021 0.00021 2.24074 A24 1.48309 0.00010 -0.00009 0.00048 0.00039 1.48347 A25 1.51127 0.00016 -0.00003 0.00014 0.00011 1.51138 A26 2.07597 0.00058 -0.00039 -0.00007 -0.00046 2.07551 A27 1.40886 0.00019 -0.00047 0.00020 -0.00027 1.40858 A28 0.82050 0.00040 0.00008 -0.00006 0.00002 0.82052 A29 0.81159 0.00038 0.00006 -0.00018 -0.00012 0.81147 A30 0.72372 0.00037 0.00004 0.00001 0.00006 0.72378 A31 2.09014 -0.00003 0.00034 -0.00007 0.00028 2.09042 A32 2.09549 -0.00024 -0.00004 -0.00046 -0.00050 2.09498 A33 2.15923 0.00046 -0.00005 -0.00028 -0.00033 2.15890 A34 2.00690 -0.00011 -0.00004 0.00038 0.00034 2.00724 A35 1.40980 0.00021 -0.00040 -0.00022 -0.00063 1.40917 A36 2.07589 0.00059 -0.00040 0.00013 -0.00027 2.07561 A37 2.24052 0.00051 -0.00001 0.00022 0.00020 2.24072 A38 1.50988 0.00015 -0.00014 0.00099 0.00084 1.51072 A39 1.48410 0.00010 -0.00004 -0.00015 -0.00019 1.48392 A40 0.81172 0.00039 0.00009 -0.00025 -0.00016 0.81156 A41 0.82058 0.00040 0.00006 -0.00009 -0.00003 0.82055 A42 0.72371 0.00037 0.00004 0.00002 0.00005 0.72376 A43 0.75206 0.00024 0.00010 0.00004 0.00014 0.75220 A44 0.75236 0.00024 0.00008 -0.00016 -0.00008 0.75228 A45 2.12368 0.00017 0.00006 0.00035 0.00042 2.12410 A46 0.89673 0.00037 -0.00003 -0.00004 -0.00008 0.89665 A47 1.00150 0.00037 0.00011 -0.00010 0.00001 1.00152 A48 1.89855 0.00010 0.00007 -0.00001 0.00007 1.89862 A49 1.70146 -0.00012 -0.00014 -0.00010 -0.00024 1.70122 A50 1.00125 0.00037 0.00014 0.00010 0.00024 1.00149 A51 0.92918 0.00030 0.00031 0.00010 0.00041 0.92959 A52 1.51597 -0.00004 0.00007 -0.00003 0.00004 1.51600 A53 1.89114 -0.00008 0.00008 -0.00018 -0.00010 1.89104 A54 1.89738 0.00010 0.00003 0.00073 0.00076 1.89814 A55 1.70195 -0.00012 -0.00011 -0.00044 -0.00055 1.70140 A56 1.51451 -0.00003 0.00003 0.00087 0.00090 1.51542 A57 1.89104 -0.00009 0.00006 -0.00020 -0.00014 1.89090 A58 2.06081 0.00007 0.00015 0.00028 0.00043 2.06123 A59 2.06092 0.00006 0.00017 0.00019 0.00036 2.06128 A60 2.12959 -0.00025 -0.00032 -0.00046 -0.00077 2.12881 A61 0.82049 0.00038 0.00013 -0.00003 0.00010 0.82059 A62 0.81176 0.00037 0.00000 -0.00012 -0.00011 0.81165 A63 2.24099 0.00049 -0.00025 0.00047 0.00022 2.24120 A64 0.72375 0.00036 0.00002 0.00001 0.00003 0.72379 A65 1.48462 0.00010 -0.00027 0.00003 -0.00025 1.48438 A66 2.07534 0.00060 -0.00009 -0.00023 -0.00031 2.07503 A67 2.15896 0.00043 0.00002 0.00035 0.00037 2.15933 A68 1.51031 0.00016 -0.00034 0.00105 0.00071 1.51102 A69 1.40929 0.00024 -0.00012 -0.00055 -0.00067 1.40862 A70 2.09546 -0.00024 0.00013 -0.00052 -0.00038 2.09508 A71 2.09030 -0.00007 0.00011 -0.00009 0.00002 2.09032 A72 2.00693 -0.00007 -0.00008 0.00026 0.00019 2.00712 A73 0.81163 0.00036 -0.00001 -0.00004 -0.00005 0.81158 A74 0.82033 0.00039 0.00016 0.00011 0.00027 0.82060 A75 2.24048 0.00050 -0.00027 0.00089 0.00061 2.24109 A76 0.72364 0.00036 0.00001 0.00009 0.00011 0.72375 A77 2.15954 0.00044 0.00003 0.00002 0.00005 2.15959 A78 1.40832 0.00023 -0.00024 0.00011 -0.00013 1.40820 A79 1.51127 0.00018 -0.00028 0.00058 0.00030 1.51157 A80 2.07530 0.00060 -0.00015 -0.00012 -0.00026 2.07504 A81 1.48312 0.00010 -0.00039 0.00101 0.00062 1.48374 A82 2.09044 -0.00007 0.00020 -0.00026 -0.00005 2.09039 A83 2.09506 -0.00025 0.00006 -0.00034 -0.00026 2.09480 A84 2.00690 -0.00007 -0.00008 0.00034 0.00026 2.00716 D1 0.25142 0.00052 -0.00019 -0.00015 -0.00034 0.25108 D2 2.92506 -0.00045 0.00034 0.00060 0.00095 2.92601 D3 -1.62814 0.00013 -0.00001 0.00051 0.00050 -1.62764 D4 3.11852 0.00006 0.00005 0.00048 0.00054 3.11905 D5 -0.49103 -0.00091 0.00058 0.00124 0.00182 -0.48920 D6 1.23896 -0.00034 0.00023 0.00115 0.00138 1.24033 D7 2.27432 0.00060 -0.00012 0.00039 0.00027 2.27459 D8 -1.33522 -0.00037 0.00041 0.00114 0.00156 -1.33366 D9 0.39476 0.00020 0.00006 0.00105 0.00111 0.39587 D10 1.93225 0.00045 -0.00016 0.00045 0.00029 1.93254 D11 -1.67730 -0.00052 0.00037 0.00120 0.00158 -1.67572 D12 0.05269 0.00006 0.00002 0.00111 0.00113 0.05382 D13 -2.92712 0.00045 -0.00044 0.00082 0.00038 -2.92674 D14 -0.25215 -0.00051 0.00019 0.00057 0.00075 -0.25140 D15 1.62508 -0.00013 -0.00011 0.00137 0.00127 1.62635 D16 0.48896 0.00091 -0.00068 0.00018 -0.00050 0.48847 D17 -3.11926 -0.00005 -0.00005 -0.00007 -0.00013 -3.11938 D18 -1.24202 0.00034 -0.00035 0.00073 0.00039 -1.24163 D19 1.33216 0.00037 -0.00055 0.00091 0.00036 1.33253 D20 -2.27606 -0.00059 0.00008 0.00066 0.00073 -2.27532 D21 -0.39882 -0.00021 -0.00021 0.00146 0.00125 -0.39757 D22 1.67349 0.00052 -0.00055 0.00133 0.00079 1.67428 D23 -1.93472 -0.00044 0.00008 0.00108 0.00116 -1.93357 D24 -0.05749 -0.00006 -0.00022 0.00188 0.00167 -0.05582 D25 2.42653 -0.00004 -0.00020 -0.00021 -0.00041 2.42612 D26 -2.42625 0.00004 0.00017 0.00008 0.00024 -2.42601 D27 -3.13987 -0.00001 0.00006 -0.00104 -0.00097 -3.14085 D28 3.14080 -0.00001 -0.00030 0.00053 0.00022 3.14102 D29 -1.71198 0.00006 0.00006 0.00081 0.00088 -1.71111 D30 -2.42561 0.00002 -0.00004 -0.00030 -0.00034 -2.42595 D31 1.70904 -0.00005 -0.00022 0.00099 0.00077 1.70981 D32 3.13945 0.00003 0.00015 0.00127 0.00142 3.14087 D33 2.42582 -0.00001 0.00005 0.00016 0.00020 2.42603 D34 -2.46756 0.00002 0.00005 0.00057 0.00062 -2.46693 D35 -1.45267 0.00015 0.00001 0.00067 0.00068 -1.45199 D36 -1.99179 -0.00001 0.00035 -0.00108 -0.00072 -1.99252 D37 1.66704 -0.00003 -0.00002 0.00050 0.00049 1.66753 D38 2.68193 0.00010 -0.00006 0.00059 0.00054 2.68247 D39 2.14280 -0.00006 0.00029 -0.00115 -0.00086 2.14194 D40 2.07977 -0.00012 0.00000 0.00124 0.00123 2.08101 D41 3.09466 0.00001 -0.00004 0.00133 0.00129 3.09595 D42 2.55554 -0.00015 0.00030 -0.00042 -0.00011 2.55542 D43 2.53432 -0.00006 0.00001 0.00147 0.00147 2.53579 D44 -2.73398 0.00007 -0.00003 0.00156 0.00152 -2.73245 D45 3.01009 -0.00009 0.00031 -0.00019 0.00012 3.01021 D46 1.45183 -0.00016 -0.00006 -0.00009 -0.00015 1.45168 D47 2.46671 -0.00002 -0.00012 0.00001 -0.00011 2.46660 D48 1.99541 0.00000 -0.00018 -0.00106 -0.00124 1.99417 D49 -2.68265 -0.00010 0.00002 -0.00017 -0.00016 -2.68281 D50 -1.66777 0.00003 -0.00004 -0.00007 -0.00012 -1.66789 D51 -2.13907 0.00005 -0.00010 -0.00114 -0.00124 -2.14031 D52 -3.09785 -0.00002 -0.00008 0.00064 0.00056 -3.09729 D53 -2.08297 0.00011 -0.00014 0.00074 0.00060 -2.08238 D54 -2.55427 0.00013 -0.00020 -0.00033 -0.00052 -2.55480 D55 2.73050 -0.00007 -0.00011 0.00061 0.00050 2.73099 D56 -2.53781 0.00007 -0.00017 0.00071 0.00053 -2.53727 D57 -3.00911 0.00008 -0.00023 -0.00036 -0.00059 -3.00970 D58 -2.55530 0.00014 0.00017 0.00052 0.00068 -2.55462 D59 -3.01036 0.00010 0.00023 0.00067 0.00090 -3.00947 D60 1.99431 0.00000 0.00019 -0.00043 -0.00024 1.99407 D61 -2.14043 0.00006 0.00031 -0.00016 0.00015 -2.14029 D62 -2.08370 0.00013 0.00008 0.00140 0.00148 -2.08222 D63 -2.53876 0.00009 0.00015 0.00154 0.00169 -2.53707 D64 2.46592 0.00000 0.00010 0.00045 0.00056 2.46647 D65 -1.66883 0.00005 0.00022 0.00072 0.00094 -1.66789 D66 -3.09861 0.00000 0.00009 0.00125 0.00135 -3.09727 D67 2.72951 -0.00004 0.00016 0.00140 0.00156 2.73107 D68 1.45100 -0.00013 0.00011 0.00031 0.00042 1.45142 D69 -2.68375 -0.00008 0.00023 0.00057 0.00081 -2.68294 D70 2.01680 0.00014 -0.00007 0.00097 0.00090 2.01770 D71 0.94785 -0.00037 0.00027 -0.00069 -0.00043 0.94742 D72 2.55619 -0.00014 -0.00006 -0.00103 -0.00109 2.55511 D73 3.01100 -0.00009 -0.00014 -0.00105 -0.00119 3.00982 D74 -1.99101 -0.00001 0.00001 -0.00160 -0.00159 -1.99260 D75 2.14381 -0.00006 -0.00014 -0.00188 -0.00202 2.14180 D76 3.09520 0.00000 -0.00021 0.00086 0.00065 3.09585 D77 -2.73318 0.00004 -0.00030 0.00085 0.00055 -2.73263 D78 -1.45201 0.00013 -0.00015 0.00030 0.00014 -1.45186 D79 2.68282 0.00008 -0.00030 0.00002 -0.00028 2.68254 D80 2.08040 -0.00013 -0.00019 0.00066 0.00047 2.08087 D81 2.53521 -0.00008 -0.00027 0.00065 0.00037 2.53558 D82 -2.46680 0.00000 -0.00013 0.00010 -0.00003 -2.46684 D83 1.66802 -0.00005 -0.00028 -0.00018 -0.00046 1.66756 D84 -2.01979 -0.00013 -0.00009 0.00093 0.00085 -2.01895 D85 -0.94572 0.00037 -0.00015 -0.00053 -0.00068 -0.94639 D86 -0.39836 -0.00019 -0.00021 0.00128 0.00107 -0.39729 D87 -2.27597 -0.00058 0.00014 -0.00008 0.00006 -2.27591 D88 1.33184 0.00038 -0.00027 0.00069 0.00042 1.33226 D89 -0.05665 -0.00006 -0.00035 0.00135 0.00101 -0.05564 D90 -1.93426 -0.00044 0.00001 -0.00001 0.00000 -1.93426 D91 1.67355 0.00051 -0.00041 0.00076 0.00036 1.67391 D92 1.62590 -0.00013 -0.00016 0.00132 0.00116 1.62707 D93 -0.25171 -0.00051 0.00020 -0.00004 0.00016 -0.25155 D94 -2.92708 0.00044 -0.00022 0.00073 0.00051 -2.92657 D95 -1.24182 0.00036 -0.00018 0.00121 0.00103 -1.24080 D96 -3.11943 -0.00002 0.00017 -0.00015 0.00002 -3.11942 D97 0.48838 0.00093 -0.00024 0.00062 0.00038 0.48876 D98 0.39447 0.00019 0.00008 0.00111 0.00119 0.39566 D99 -1.33491 -0.00038 0.00023 0.00114 0.00137 -1.33354 D100 2.27360 0.00059 -0.00024 0.00167 0.00143 2.27503 D101 0.05205 0.00007 0.00018 0.00145 0.00163 0.05369 D102 -1.67733 -0.00050 0.00034 0.00148 0.00181 -1.67552 D103 1.93119 0.00046 -0.00014 0.00201 0.00188 1.93306 D104 -1.62874 0.00012 0.00005 0.00044 0.00049 -1.62826 D105 2.92506 -0.00045 0.00020 0.00047 0.00067 2.92573 D106 0.25039 0.00052 -0.00027 0.00100 0.00073 0.25112 D107 1.23896 -0.00036 0.00007 0.00057 0.00063 1.23960 D108 -0.49042 -0.00093 0.00022 0.00060 0.00082 -0.48960 D109 3.11810 0.00004 -0.00026 0.00113 0.00088 3.11897 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003046 0.001800 NO RMS Displacement 0.000484 0.001200 YES Predicted change in Energy=-5.746884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094689 -1.614762 -1.912394 2 1 0 -0.095378 -2.680119 -1.761429 3 6 0 1.120209 -0.957428 -1.905432 4 1 0 2.034197 -1.516294 -1.985047 5 1 0 1.178548 0.058126 -2.246438 6 6 0 -1.292779 -0.939109 -1.786106 7 1 0 -1.368725 0.077700 -2.119879 8 1 0 -2.218650 -1.483777 -1.775027 9 6 0 0.031039 0.266781 0.349096 10 1 0 0.031081 1.332229 0.198861 11 6 0 -1.183409 -0.391234 0.341773 12 1 0 -2.097843 0.166736 0.422257 13 1 0 -1.240788 -1.407251 0.681667 14 6 0 1.229526 -0.408319 0.222107 15 1 0 1.306233 -1.425035 0.556059 16 1 0 2.155045 0.136972 0.210959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.381345 2.113304 0.000000 4 H 2.132400 2.437126 1.074265 0.000000 5 H 2.128679 3.058776 1.072864 1.810872 0.000000 6 C 1.381259 2.113172 2.416006 3.382527 2.704412 7 H 2.128532 3.058671 2.704121 3.760170 2.550491 8 H 2.132426 2.437151 3.382607 4.258154 3.760406 9 C 2.944545 3.626915 2.787090 3.555309 2.845542 10 H 3.627392 4.467400 3.294962 4.110476 2.986554 11 C 2.786324 3.293367 3.267593 4.127086 3.532648 12 H 3.554849 4.108884 4.127679 5.069660 4.227111 13 H 2.843546 2.983434 3.531250 4.224782 4.071156 14 C 2.786601 3.294065 2.199975 2.597428 2.512743 15 H 2.844615 2.985046 2.512409 2.644897 3.173335 16 H 3.555067 4.109832 2.597635 2.751424 2.645479 6 7 8 9 10 6 C 0.000000 7 H 1.072881 0.000000 8 H 1.074255 1.810941 0.000000 9 C 2.786710 2.844456 3.554919 0.000000 10 H 3.294188 2.984938 4.109429 1.075988 0.000000 11 C 2.200000 2.512763 2.597348 1.381276 2.113228 12 H 2.597670 2.646129 2.750789 2.132487 2.437333 13 H 2.512323 3.173344 2.645263 2.128504 3.058676 14 C 3.267519 3.531575 4.127356 1.381396 2.113366 15 H 3.532241 4.071150 4.226371 2.128660 3.058775 16 H 4.127191 4.225314 5.069534 2.132447 2.437214 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.072897 1.810875 0.000000 14 C 2.415961 3.382622 2.703980 0.000000 15 H 2.704252 3.760235 2.550178 1.072903 0.000000 16 H 3.382512 4.258237 3.760036 1.074268 1.810923 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 1.440219 -0.000361 0.304832 2 1 0 1.803232 -0.000776 1.317748 3 6 0 1.070686 1.207921 -0.253393 4 1 0 1.358448 2.128748 0.219168 5 1 0 0.896082 1.275649 -1.309785 6 6 0 1.070162 -1.208085 -0.254037 7 1 0 0.894896 -1.274842 -1.310398 8 1 0 1.357672 -2.129405 0.217694 9 6 0 -1.440540 0.000037 -0.304738 10 1 0 -1.804210 -0.000231 -1.317404 11 6 0 -1.070392 -1.207772 0.253929 12 1 0 -1.358483 -2.129081 -0.217441 13 1 0 -0.894636 -1.274483 1.310229 14 6 0 -1.070139 1.208188 0.253321 15 1 0 -0.895111 1.275695 1.309697 16 1 0 -1.357863 2.129156 -0.218998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617426 3.6638915 2.3300685 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 227.7210687943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615185792 A.U. after 13 cycles Convg = 0.6311D-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 0.000010005 0.000002887 -0.000022833 2 1 0.000009088 0.000005911 -0.000002588 3 6 0.000553840 0.002766464 0.010971623 4 1 0.000002220 0.000013548 -0.000007755 5 1 -0.000015830 0.000032752 -0.000001204 6 6 0.000564724 0.002788792 0.010919886 7 1 -0.000005566 0.000017170 -0.000004261 8 1 -0.000002708 0.000007878 -0.000005655 9 6 0.000035992 -0.000032482 -0.000048232 10 1 0.000006321 -0.000000488 -0.000004655 11 6 -0.000552639 -0.002813145 -0.010878411 12 1 -0.000007736 0.000006412 -0.000008554 13 1 -0.000005539 -0.000002932 0.000010311 14 6 -0.000591657 -0.002773300 -0.010918360 15 1 -0.000003436 -0.000001503 -0.000003019 16 1 0.000002923 -0.000017964 0.000003705 ------------------------------------------------------------------- Cartesian Forces: Max 0.010971623 RMS 0.003257990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002334362 RMS 0.000482590 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -5.55D-07 DEPred=-5.75D-07 R= 9.66D-01 Trust test= 9.66D-01 RLast= 1.14D-02 DXMaxT set to 1.16D+00 ITU= 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00184 0.00526 0.00774 0.00808 0.00864 Eigenvalues --- 0.00925 0.00981 0.01192 0.01220 0.01231 Eigenvalues --- 0.01243 0.01286 0.01380 0.01564 0.01718 Eigenvalues --- 0.01898 0.02025 0.02233 0.03114 0.03435 Eigenvalues --- 0.03558 0.04696 0.05616 0.06045 0.06189 Eigenvalues --- 0.08081 0.18163 0.23616 0.24630 0.25926 Eigenvalues --- 0.26320 0.28636 0.29304 0.30273 0.31677 Eigenvalues --- 0.32238 0.32864 0.35648 0.39044 0.39083 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.67677450D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98892 0.02759 -0.03062 0.01179 0.00232 Iteration 1 RMS(Cart)= 0.00020752 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000083 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03335 -0.00001 -0.00001 -0.00001 -0.00002 2.03333 R2 2.61036 0.00063 -0.00002 -0.00003 -0.00005 2.61032 R3 2.61020 0.00064 0.00000 0.00003 0.00004 2.61024 R4 5.56438 -0.00062 -0.00021 0.00003 -0.00018 5.56420 R5 5.26539 -0.00118 0.00001 0.00032 0.00034 5.26573 R6 5.37352 -0.00050 0.00002 0.00099 0.00102 5.37454 R7 5.26591 -0.00118 0.00003 0.00005 0.00009 5.26600 R8 5.37554 -0.00051 0.00003 -0.00024 -0.00021 5.37533 R9 2.03007 0.00057 0.00001 -0.00001 0.00000 2.03007 R10 2.02742 0.00043 0.00001 0.00005 0.00006 2.02748 R11 5.26684 -0.00122 -0.00022 -0.00050 -0.00072 5.26612 R12 4.15735 -0.00233 0.00000 0.00000 0.00000 4.15735 R13 4.74777 -0.00119 0.00001 0.00012 0.00013 4.74790 R14 4.90882 -0.00137 -0.00011 -0.00011 -0.00022 4.90860 R15 4.90843 -0.00138 -0.00002 0.00012 0.00011 4.90854 R16 5.37729 -0.00052 -0.00049 -0.00103 -0.00151 5.37578 R17 4.74840 -0.00121 -0.00020 -0.00004 -0.00023 4.74816 R18 2.02745 0.00042 0.00001 0.00001 0.00002 2.02747 R19 2.03005 0.00057 0.00000 0.00001 0.00001 2.03005 R20 5.26612 -0.00120 -0.00030 0.00009 -0.00021 5.26591 R21 4.15740 -0.00233 0.00000 0.00000 0.00000 4.15739 R22 4.90888 -0.00137 -0.00009 -0.00022 -0.00031 4.90857 R23 4.74760 -0.00118 0.00010 0.00026 0.00036 4.74797 R24 5.37524 -0.00051 -0.00063 0.00041 -0.00022 5.37503 R25 4.74843 -0.00121 -0.00016 -0.00009 -0.00026 4.74817 R26 4.90828 -0.00138 0.00000 0.00030 0.00029 4.90857 R27 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R28 2.61023 0.00066 -0.00005 0.00008 0.00002 2.61025 R29 2.61046 0.00063 -0.00005 -0.00009 -0.00015 2.61031 R30 2.03002 0.00057 0.00000 0.00002 0.00002 2.03004 R31 2.02748 0.00042 -0.00001 0.00002 0.00001 2.02749 R32 2.02749 0.00042 -0.00001 0.00001 -0.00001 2.02749 R33 2.03007 0.00056 0.00001 -0.00002 -0.00002 2.03006 A1 2.06124 0.00005 0.00003 -0.00001 0.00002 2.06126 A2 2.06115 0.00006 0.00002 0.00006 0.00009 2.06123 A3 2.12345 0.00017 0.00012 0.00014 0.00026 2.12371 A4 1.89760 0.00010 0.00006 0.00028 0.00034 1.89794 A5 1.51477 -0.00004 0.00006 0.00033 0.00039 1.51517 A6 1.89811 0.00010 0.00010 -0.00007 0.00004 1.89814 A7 1.51537 -0.00004 0.00011 -0.00008 0.00003 1.51541 A8 2.12897 -0.00022 -0.00004 -0.00006 -0.00010 2.12887 A9 1.70179 -0.00009 -0.00001 -0.00019 -0.00020 1.70158 A10 1.89142 -0.00008 -0.00004 -0.00014 -0.00018 1.89125 A11 1.70155 -0.00009 -0.00004 0.00000 -0.00004 1.70151 A12 1.89147 -0.00008 -0.00005 -0.00012 -0.00017 1.89131 A13 0.75238 0.00025 0.00000 -0.00005 -0.00005 0.75234 A14 0.75231 0.00024 -0.00001 0.00001 0.00000 0.75231 A15 0.89679 0.00040 -0.00001 -0.00004 -0.00005 0.89673 A16 1.00168 0.00038 -0.00004 -0.00004 -0.00008 1.00161 A17 1.00173 0.00038 -0.00003 -0.00009 -0.00012 1.00161 A18 0.92979 0.00029 -0.00006 -0.00008 -0.00014 0.92966 A19 2.09480 -0.00023 0.00005 0.00004 0.00009 2.09489 A20 2.09055 -0.00004 -0.00009 -0.00005 -0.00013 2.09042 A21 2.15912 0.00045 0.00004 0.00006 0.00009 2.15921 A22 2.00713 -0.00012 0.00008 -0.00003 0.00005 2.00718 A23 2.24074 0.00050 0.00001 0.00014 0.00015 2.24090 A24 1.48347 0.00011 0.00002 0.00027 0.00029 1.48377 A25 1.51138 0.00015 -0.00002 -0.00016 -0.00018 1.51120 A26 2.07551 0.00059 -0.00011 -0.00002 -0.00012 2.07538 A27 1.40858 0.00021 -0.00010 0.00018 0.00009 1.40867 A28 0.82052 0.00039 0.00000 0.00004 0.00004 0.82056 A29 0.81147 0.00039 0.00002 0.00008 0.00010 0.81158 A30 0.72378 0.00037 0.00003 -0.00003 0.00000 0.72378 A31 2.09042 -0.00004 -0.00009 0.00007 -0.00001 2.09040 A32 2.09498 -0.00023 0.00005 -0.00007 -0.00002 2.09497 A33 2.15890 0.00045 0.00002 0.00018 0.00020 2.15910 A34 2.00724 -0.00012 0.00007 -0.00012 -0.00005 2.00719 A35 1.40917 0.00021 -0.00005 -0.00023 -0.00028 1.40889 A36 2.07561 0.00059 -0.00010 -0.00011 -0.00021 2.07540 A37 2.24072 0.00050 0.00003 0.00017 0.00020 2.24093 A38 1.51072 0.00015 -0.00003 0.00027 0.00023 1.51096 A39 1.48392 0.00011 0.00006 0.00003 0.00009 1.48400 A40 0.81156 0.00039 0.00002 0.00004 0.00006 0.81162 A41 0.82055 0.00039 0.00001 0.00000 0.00001 0.82056 A42 0.72376 0.00037 0.00002 -0.00001 0.00001 0.72377 A43 0.75220 0.00025 0.00003 0.00006 0.00008 0.75229 A44 0.75228 0.00026 0.00004 -0.00001 0.00004 0.75232 A45 2.12410 0.00017 -0.00015 -0.00013 -0.00028 2.12382 A46 0.89665 0.00040 0.00003 0.00002 0.00006 0.89671 A47 1.00152 0.00040 0.00003 0.00004 0.00007 1.00158 A48 1.89862 0.00009 -0.00012 -0.00026 -0.00039 1.89823 A49 1.70122 -0.00009 0.00009 0.00012 0.00021 1.70144 A50 1.00149 0.00039 0.00002 0.00005 0.00008 1.00156 A51 0.92959 0.00031 -0.00001 0.00005 0.00004 0.92963 A52 1.51600 -0.00005 -0.00015 -0.00033 -0.00049 1.51552 A53 1.89104 -0.00006 0.00012 0.00005 0.00017 1.89120 A54 1.89814 0.00009 -0.00017 0.00006 -0.00011 1.89803 A55 1.70140 -0.00008 0.00011 0.00002 0.00013 1.70153 A56 1.51542 -0.00004 -0.00021 0.00007 -0.00013 1.51528 A57 1.89090 -0.00006 0.00011 0.00017 0.00028 1.89118 A58 2.06123 0.00004 -0.00002 0.00003 0.00001 2.06124 A59 2.06128 0.00004 -0.00001 0.00000 -0.00002 2.06126 A60 2.12881 -0.00020 0.00004 -0.00001 0.00003 2.12885 A61 0.82059 0.00040 -0.00001 0.00000 -0.00001 0.82058 A62 0.81165 0.00038 0.00001 -0.00006 -0.00005 0.81160 A63 2.24120 0.00050 -0.00005 -0.00019 -0.00024 2.24096 A64 0.72379 0.00036 0.00003 -0.00005 -0.00002 0.72377 A65 1.48438 0.00010 -0.00002 -0.00030 -0.00032 1.48406 A66 2.07503 0.00061 0.00009 0.00013 0.00022 2.07525 A67 2.15933 0.00044 -0.00013 -0.00002 -0.00015 2.15918 A68 1.51102 0.00015 -0.00008 0.00002 -0.00006 1.51096 A69 1.40862 0.00024 0.00011 0.00001 0.00012 1.40874 A70 2.09508 -0.00021 -0.00001 0.00005 0.00004 2.09512 A71 2.09032 -0.00009 -0.00001 0.00001 0.00000 2.09032 A72 2.00712 -0.00008 0.00008 -0.00008 0.00000 2.00712 A73 0.81158 0.00038 0.00001 -0.00001 0.00000 0.81157 A74 0.82060 0.00040 -0.00002 -0.00001 -0.00003 0.82057 A75 2.24109 0.00050 -0.00008 -0.00006 -0.00014 2.24096 A76 0.72375 0.00036 0.00004 -0.00001 0.00003 0.72378 A77 2.15959 0.00044 -0.00009 -0.00022 -0.00031 2.15928 A78 1.40820 0.00024 0.00003 0.00026 0.00030 1.40850 A79 1.51157 0.00016 -0.00006 -0.00028 -0.00034 1.51123 A80 2.07504 0.00061 0.00004 0.00012 0.00016 2.07520 A81 1.48374 0.00010 -0.00006 0.00016 0.00010 1.48385 A82 2.09039 -0.00010 -0.00004 0.00003 -0.00001 2.09039 A83 2.09480 -0.00021 0.00001 0.00017 0.00019 2.09499 A84 2.00716 -0.00008 0.00009 -0.00012 -0.00002 2.00713 D1 0.25108 0.00052 -0.00010 0.00023 0.00013 0.25121 D2 2.92601 -0.00045 0.00003 0.00013 0.00016 2.92617 D3 -1.62764 0.00013 -0.00015 0.00038 0.00024 -1.62740 D4 3.11905 0.00004 -0.00002 0.00018 0.00016 3.11922 D5 -0.48920 -0.00093 0.00010 0.00009 0.00019 -0.48901 D6 1.24033 -0.00035 -0.00007 0.00034 0.00027 1.24060 D7 2.27459 0.00059 -0.00002 0.00043 0.00041 2.27500 D8 -1.33366 -0.00037 0.00010 0.00034 0.00044 -1.33322 D9 0.39587 0.00020 -0.00007 0.00059 0.00052 0.39639 D10 1.93254 0.00045 -0.00003 0.00054 0.00051 1.93304 D11 -1.67572 -0.00052 0.00009 0.00044 0.00054 -1.67518 D12 0.05382 0.00006 -0.00008 0.00069 0.00062 0.05443 D13 -2.92674 0.00045 -0.00007 0.00033 0.00026 -2.92648 D14 -0.25140 -0.00052 0.00004 0.00000 0.00004 -0.25136 D15 1.62635 -0.00013 0.00005 0.00048 0.00053 1.62688 D16 0.48847 0.00093 -0.00015 0.00039 0.00024 0.48870 D17 -3.11938 -0.00003 -0.00004 0.00006 0.00002 -3.11936 D18 -1.24163 0.00035 -0.00003 0.00053 0.00051 -1.24113 D19 1.33253 0.00037 -0.00018 0.00039 0.00021 1.33273 D20 -2.27532 -0.00059 -0.00007 0.00006 -0.00001 -2.27533 D21 -0.39757 -0.00021 -0.00006 0.00053 0.00048 -0.39710 D22 1.67428 0.00052 -0.00019 0.00047 0.00028 1.67456 D23 -1.93357 -0.00045 -0.00007 0.00014 0.00006 -1.93350 D24 -0.05582 -0.00006 -0.00006 0.00061 0.00055 -0.05527 D25 2.42612 -0.00004 0.00005 -0.00007 -0.00002 2.42611 D26 -2.42601 0.00004 -0.00003 -0.00003 -0.00006 -2.42607 D27 -3.14085 0.00000 0.00006 -0.00051 -0.00045 -3.14130 D28 3.14102 -0.00001 -0.00005 0.00035 0.00031 3.14133 D29 -1.71111 0.00006 -0.00013 0.00040 0.00027 -1.71084 D30 -2.42595 0.00002 -0.00004 -0.00009 -0.00012 -2.42607 D31 1.70981 -0.00005 0.00004 0.00046 0.00050 1.71031 D32 3.14087 0.00002 -0.00004 0.00050 0.00046 3.14132 D33 2.42603 -0.00002 0.00006 0.00001 0.00007 2.42609 D34 -2.46693 0.00002 -0.00006 0.00014 0.00009 -2.46685 D35 -1.45199 0.00014 -0.00001 0.00011 0.00010 -1.45190 D36 -1.99252 0.00001 0.00003 -0.00034 -0.00031 -1.99282 D37 1.66753 -0.00003 -0.00011 0.00015 0.00004 1.66756 D38 2.68247 0.00009 -0.00006 0.00011 0.00005 2.68251 D39 2.14194 -0.00004 -0.00002 -0.00034 -0.00036 2.14159 D40 2.08101 -0.00012 -0.00014 0.00045 0.00031 2.08131 D41 3.09595 0.00000 -0.00010 0.00042 0.00032 3.09626 D42 2.55542 -0.00013 -0.00005 -0.00003 -0.00009 2.55534 D43 2.53579 -0.00007 -0.00013 0.00048 0.00035 2.53614 D44 -2.73245 0.00005 -0.00009 0.00045 0.00036 -2.73209 D45 3.01021 -0.00008 -0.00004 -0.00001 -0.00005 3.01016 D46 1.45168 -0.00014 -0.00002 0.00008 0.00006 1.45174 D47 2.46660 -0.00002 0.00004 0.00008 0.00012 2.46671 D48 1.99417 -0.00001 0.00003 -0.00071 -0.00067 1.99350 D49 -2.68281 -0.00009 0.00003 0.00012 0.00015 -2.68266 D50 -1.66789 0.00003 0.00008 0.00012 0.00021 -1.66768 D51 -2.14031 0.00004 0.00008 -0.00066 -0.00058 -2.14089 D52 -3.09729 -0.00001 -0.00003 0.00049 0.00046 -3.09683 D53 -2.08238 0.00012 0.00003 0.00049 0.00052 -2.08185 D54 -2.55480 0.00012 0.00003 -0.00030 -0.00027 -2.55507 D55 2.73099 -0.00006 -0.00003 0.00051 0.00048 2.73147 D56 -2.53727 0.00007 0.00002 0.00051 0.00054 -2.53673 D57 -3.00970 0.00007 0.00002 -0.00027 -0.00025 -3.00995 D58 -2.55462 0.00012 -0.00007 -0.00023 -0.00030 -2.55492 D59 -3.00947 0.00008 -0.00011 -0.00019 -0.00031 -3.00977 D60 1.99407 -0.00001 0.00004 -0.00051 -0.00047 1.99361 D61 -2.14029 0.00003 0.00002 -0.00052 -0.00050 -2.14078 D62 -2.08222 0.00012 -0.00003 0.00044 0.00041 -2.08181 D63 -2.53707 0.00008 -0.00007 0.00048 0.00041 -2.53666 D64 2.46647 -0.00001 0.00009 0.00016 0.00025 2.46672 D65 -1.66789 0.00003 0.00007 0.00015 0.00022 -1.66767 D66 -3.09727 -0.00001 -0.00006 0.00054 0.00048 -3.09679 D67 2.73107 -0.00005 -0.00010 0.00058 0.00048 2.73155 D68 1.45142 -0.00014 0.00006 0.00026 0.00032 1.45174 D69 -2.68294 -0.00010 0.00004 0.00025 0.00029 -2.68265 D70 2.01770 0.00013 0.00003 0.00044 0.00048 2.01818 D71 0.94742 -0.00038 0.00001 -0.00033 -0.00033 0.94709 D72 2.55511 -0.00013 0.00010 -0.00009 0.00001 2.55511 D73 3.00982 -0.00008 0.00013 -0.00002 0.00011 3.00992 D74 -1.99260 0.00000 0.00007 -0.00048 -0.00040 -1.99300 D75 2.14180 -0.00004 0.00010 -0.00050 -0.00040 2.14139 D76 3.09585 0.00001 -0.00005 0.00040 0.00035 3.09620 D77 -2.73263 0.00006 -0.00002 0.00047 0.00045 -2.73218 D78 -1.45186 0.00014 -0.00008 0.00002 -0.00006 -1.45192 D79 2.68254 0.00010 -0.00005 -0.00001 -0.00006 2.68248 D80 2.08087 -0.00012 -0.00006 0.00043 0.00037 2.08124 D81 2.53558 -0.00008 -0.00003 0.00050 0.00048 2.53606 D82 -2.46684 0.00001 -0.00009 0.00005 -0.00004 -2.46687 D83 1.66756 -0.00003 -0.00006 0.00003 -0.00004 1.66752 D84 -2.01895 -0.00013 -0.00010 0.00035 0.00025 -2.01869 D85 -0.94639 0.00037 0.00007 -0.00037 -0.00030 -0.94669 D86 -0.39729 -0.00019 -0.00014 0.00045 0.00031 -0.39698 D87 -2.27591 -0.00058 0.00008 0.00040 0.00048 -2.27543 D88 1.33226 0.00038 -0.00008 0.00046 0.00037 1.33264 D89 -0.05564 -0.00004 -0.00011 0.00058 0.00047 -0.05517 D90 -1.93426 -0.00044 0.00011 0.00053 0.00064 -1.93362 D91 1.67391 0.00052 -0.00005 0.00059 0.00053 1.67445 D92 1.62707 -0.00012 -0.00023 0.00023 -0.00001 1.62706 D93 -0.25155 -0.00051 -0.00001 0.00017 0.00016 -0.25139 D94 -2.92657 0.00045 -0.00018 0.00023 0.00005 -2.92651 D95 -1.24080 0.00036 -0.00028 0.00016 -0.00012 -1.24092 D96 -3.11942 -0.00004 -0.00006 0.00011 0.00005 -3.11936 D97 0.48876 0.00092 -0.00022 0.00017 -0.00006 0.48870 D98 0.39566 0.00019 0.00000 0.00064 0.00064 0.39630 D99 -1.33354 -0.00038 0.00005 0.00040 0.00045 -1.33309 D100 2.27503 0.00059 -0.00015 0.00021 0.00007 2.27510 D101 0.05369 0.00004 -0.00005 0.00075 0.00069 0.05438 D102 -1.67552 -0.00052 -0.00001 0.00051 0.00050 -1.67502 D103 1.93306 0.00045 -0.00021 0.00032 0.00011 1.93317 D104 -1.62826 0.00012 0.00014 0.00056 0.00070 -1.62756 D105 2.92573 -0.00045 0.00018 0.00032 0.00050 2.92623 D106 0.25112 0.00052 -0.00001 0.00013 0.00012 0.25124 D107 1.23960 -0.00036 0.00018 0.00063 0.00081 1.24041 D108 -0.48960 -0.00092 0.00023 0.00039 0.00062 -0.48899 D109 3.11897 0.00004 0.00003 0.00020 0.00023 3.11921 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001026 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.146395D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3813 -DE/DX = 0.0006 ! ! R3 R(1,6) 1.3813 -DE/DX = 0.0006 ! ! R4 R(1,9) 2.9445 -DE/DX = -0.0006 ! ! R5 R(1,11) 2.7863 -DE/DX = -0.0012 ! ! R6 R(1,13) 2.8435 -DE/DX = -0.0005 ! ! R7 R(1,14) 2.7866 -DE/DX = -0.0012 ! ! R8 R(1,15) 2.8446 -DE/DX = -0.0005 ! ! R9 R(3,4) 1.0743 -DE/DX = 0.0006 ! ! R10 R(3,5) 1.0729 -DE/DX = 0.0004 ! ! R11 R(3,9) 2.7871 -DE/DX = -0.0012 ! ! R12 R(3,14) 2.2 -DE/DX = -0.0023 ! ! R13 R(3,15) 2.5124 -DE/DX = -0.0012 ! ! R14 R(3,16) 2.5976 -DE/DX = -0.0014 ! ! R15 R(4,14) 2.5974 -DE/DX = -0.0014 ! ! R16 R(5,9) 2.8455 -DE/DX = -0.0005 ! ! R17 R(5,14) 2.5127 -DE/DX = -0.0012 ! ! R18 R(6,7) 1.0729 -DE/DX = 0.0004 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0006 ! ! R20 R(6,9) 2.7867 -DE/DX = -0.0012 ! ! R21 R(6,11) 2.2 -DE/DX = -0.0023 ! ! R22 R(6,12) 2.5977 -DE/DX = -0.0014 ! ! R23 R(6,13) 2.5123 -DE/DX = -0.0012 ! ! R24 R(7,9) 2.8445 -DE/DX = -0.0005 ! ! R25 R(7,11) 2.5128 -DE/DX = -0.0012 ! ! R26 R(8,11) 2.5973 -DE/DX = -0.0014 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3813 -DE/DX = 0.0007 ! ! R29 R(9,14) 1.3814 -DE/DX = 0.0006 ! ! R30 R(11,12) 1.0742 -DE/DX = 0.0006 ! ! R31 R(11,13) 1.0729 -DE/DX = 0.0004 ! ! R32 R(14,15) 1.0729 -DE/DX = 0.0004 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0006 ! ! A1 A(2,1,3) 118.1002 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 118.0951 -DE/DX = 0.0001 ! ! A3 A(2,1,9) 121.6645 -DE/DX = 0.0002 ! ! A4 A(2,1,11) 108.7246 -DE/DX = 0.0001 ! ! A5 A(2,1,13) 86.79 -DE/DX = 0.0 ! ! A6 A(2,1,14) 108.7535 -DE/DX = 0.0001 ! ! A7 A(2,1,15) 86.8244 -DE/DX = 0.0 ! ! A8 A(3,1,6) 121.981 -DE/DX = -0.0002 ! ! A9 A(3,1,11) 97.5052 -DE/DX = -0.0001 ! ! A10 A(3,1,13) 108.3706 -DE/DX = -0.0001 ! ! A11 A(6,1,14) 97.4915 -DE/DX = -0.0001 ! ! A12 A(6,1,15) 108.3735 -DE/DX = -0.0001 ! ! A13 A(9,1,13) 43.1083 -DE/DX = 0.0002 ! ! A14 A(9,1,15) 43.1042 -DE/DX = 0.0002 ! ! A15 A(11,1,14) 51.382 -DE/DX = 0.0004 ! ! A16 A(11,1,15) 57.3921 -DE/DX = 0.0004 ! ! A17 A(13,1,14) 57.3951 -DE/DX = 0.0004 ! ! A18 A(13,1,15) 53.2733 -DE/DX = 0.0003 ! ! A19 A(1,3,4) 120.0232 -DE/DX = -0.0002 ! ! A20 A(1,3,5) 119.7799 -DE/DX = 0.0 ! ! A21 A(1,3,16) 123.7083 -DE/DX = 0.0005 ! ! A22 A(4,3,5) 115.0002 -DE/DX = -0.0001 ! ! A23 A(4,3,9) 128.3851 -DE/DX = 0.0005 ! ! A24 A(4,3,15) 84.9968 -DE/DX = 0.0001 ! ! A25 A(4,3,16) 86.5957 -DE/DX = 0.0002 ! ! A26 A(5,3,15) 118.9178 -DE/DX = 0.0006 ! ! A27 A(5,3,16) 80.7059 -DE/DX = 0.0002 ! ! A28 A(9,3,15) 47.0126 -DE/DX = 0.0004 ! ! A29 A(9,3,16) 46.4941 -DE/DX = 0.0004 ! ! A30 A(15,3,16) 41.4694 -DE/DX = 0.0004 ! ! A31 A(1,6,7) 119.772 -DE/DX = 0.0 ! ! A32 A(1,6,8) 120.0338 -DE/DX = -0.0002 ! ! A33 A(1,6,12) 123.6958 -DE/DX = 0.0005 ! ! A34 A(7,6,8) 115.0064 -DE/DX = -0.0001 ! ! A35 A(7,6,12) 80.7397 -DE/DX = 0.0002 ! ! A36 A(7,6,13) 118.9239 -DE/DX = 0.0006 ! ! A37 A(8,6,9) 128.384 -DE/DX = 0.0005 ! ! A38 A(8,6,12) 86.5581 -DE/DX = 0.0001 ! ! A39 A(8,6,13) 85.0221 -DE/DX = 0.0001 ! ! A40 A(9,6,12) 46.4989 -DE/DX = 0.0004 ! ! A41 A(9,6,13) 47.014 -DE/DX = 0.0004 ! ! A42 A(12,6,13) 41.4686 -DE/DX = 0.0004 ! ! A43 A(1,9,5) 43.0981 -DE/DX = 0.0003 ! ! A44 A(1,9,7) 43.1026 -DE/DX = 0.0003 ! ! A45 A(1,9,10) 121.7019 -DE/DX = 0.0002 ! ! A46 A(3,9,6) 51.3744 -DE/DX = 0.0004 ! ! A47 A(3,9,7) 57.3826 -DE/DX = 0.0004 ! ! A48 A(3,9,10) 108.7827 -DE/DX = 0.0001 ! ! A49 A(3,9,11) 97.4729 -DE/DX = -0.0001 ! ! A50 A(5,9,6) 57.381 -DE/DX = 0.0004 ! ! A51 A(5,9,7) 53.2618 -DE/DX = 0.0003 ! ! A52 A(5,9,10) 86.8607 -DE/DX = 0.0 ! ! A53 A(5,9,11) 108.3483 -DE/DX = -0.0001 ! ! A54 A(6,9,10) 108.7552 -DE/DX = 0.0001 ! ! A55 A(6,9,14) 97.483 -DE/DX = -0.0001 ! ! A56 A(7,9,10) 86.8269 -DE/DX = 0.0 ! ! A57 A(7,9,14) 108.3406 -DE/DX = -0.0001 ! ! A58 A(10,9,11) 118.0998 -DE/DX = 0.0 ! ! A59 A(10,9,14) 118.1026 -DE/DX = 0.0 ! ! A60 A(11,9,14) 121.9721 -DE/DX = -0.0002 ! ! A61 A(1,11,7) 47.0163 -DE/DX = 0.0004 ! ! A62 A(1,11,8) 46.504 -DE/DX = 0.0004 ! ! A63 A(1,11,12) 128.4114 -DE/DX = 0.0005 ! ! A64 A(7,11,8) 41.4699 -DE/DX = 0.0004 ! ! A65 A(7,11,12) 85.0484 -DE/DX = 0.0001 ! ! A66 A(7,11,13) 118.8906 -DE/DX = 0.0006 ! ! A67 A(8,11,9) 123.7205 -DE/DX = 0.0004 ! ! A68 A(8,11,12) 86.5751 -DE/DX = 0.0002 ! ! A69 A(8,11,13) 80.708 -DE/DX = 0.0002 ! ! A70 A(9,11,12) 120.0392 -DE/DX = -0.0002 ! ! A71 A(9,11,13) 119.7666 -DE/DX = -0.0001 ! ! A72 A(12,11,13) 114.9996 -DE/DX = -0.0001 ! ! A73 A(1,14,4) 46.4998 -DE/DX = 0.0004 ! ! A74 A(1,14,5) 47.0166 -DE/DX = 0.0004 ! ! A75 A(1,14,16) 128.4052 -DE/DX = 0.0005 ! ! A76 A(4,14,5) 41.4677 -DE/DX = 0.0004 ! ! A77 A(4,14,9) 123.7353 -DE/DX = 0.0004 ! ! A78 A(4,14,15) 80.6837 -DE/DX = 0.0002 ! ! A79 A(4,14,16) 86.6064 -DE/DX = 0.0002 ! ! A80 A(5,14,15) 118.8911 -DE/DX = 0.0006 ! ! A81 A(5,14,16) 85.0123 -DE/DX = 0.0001 ! ! A82 A(9,14,15) 119.7707 -DE/DX = -0.0001 ! ! A83 A(9,14,16) 120.0231 -DE/DX = -0.0002 ! ! A84 A(15,14,16) 115.0017 -DE/DX = -0.0001 ! ! D1 D(2,1,3,4) 14.386 -DE/DX = 0.0005 ! ! D2 D(2,1,3,5) 167.6482 -DE/DX = -0.0004 ! ! D3 D(2,1,3,16) -93.2567 -DE/DX = 0.0001 ! ! D4 D(6,1,3,4) 178.7086 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -28.0292 -DE/DX = -0.0009 ! ! D6 D(6,1,3,16) 71.0659 -DE/DX = -0.0004 ! ! D7 D(11,1,3,4) 130.3245 -DE/DX = 0.0006 ! ! D8 D(11,1,3,5) -76.4133 -DE/DX = -0.0004 ! ! D9 D(11,1,3,16) 22.6818 -DE/DX = 0.0002 ! ! D10 D(13,1,3,4) 110.7262 -DE/DX = 0.0004 ! ! D11 D(13,1,3,5) -96.0116 -DE/DX = -0.0005 ! ! D12 D(13,1,3,16) 3.0835 -DE/DX = 0.0001 ! ! D13 D(2,1,6,7) -167.6897 -DE/DX = 0.0004 ! ! D14 D(2,1,6,8) -14.4041 -DE/DX = -0.0005 ! ! D15 D(2,1,6,12) 93.1831 -DE/DX = -0.0001 ! ! D16 D(3,1,6,7) 27.987 -DE/DX = 0.0009 ! ! D17 D(3,1,6,8) -178.7275 -DE/DX = 0.0 ! ! D18 D(3,1,6,12) -71.1403 -DE/DX = 0.0004 ! ! D19 D(14,1,6,7) 76.3481 -DE/DX = 0.0004 ! ! D20 D(14,1,6,8) -130.3664 -DE/DX = -0.0006 ! ! D21 D(14,1,6,12) -22.7792 -DE/DX = -0.0002 ! ! D22 D(15,1,6,7) 95.9292 -DE/DX = 0.0005 ! ! D23 D(15,1,6,8) -110.7853 -DE/DX = -0.0004 ! ! D24 D(15,1,6,12) -3.1981 -DE/DX = -0.0001 ! ! D25 D(2,1,9,5) 139.0067 -DE/DX = 0.0 ! ! D26 D(2,1,9,7) -138.9999 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) -179.9572 -DE/DX = 0.0 ! ! D28 D(13,1,9,5) 179.9673 -DE/DX = 0.0 ! ! D29 D(13,1,9,7) -98.0393 -DE/DX = 0.0001 ! ! D30 D(13,1,9,10) -138.9966 -DE/DX = 0.0 ! ! D31 D(15,1,9,5) 97.9649 -DE/DX = -0.0001 ! ! D32 D(15,1,9,7) 179.9583 -DE/DX = 0.0 ! ! D33 D(15,1,9,10) 139.001 -DE/DX = 0.0 ! ! D34 D(2,1,11,7) -141.3449 -DE/DX = 0.0 ! ! D35 D(2,1,11,8) -83.1931 -DE/DX = 0.0001 ! ! D36 D(2,1,11,12) -114.1627 -DE/DX = 0.0 ! ! D37 D(3,1,11,7) 95.5422 -DE/DX = 0.0 ! ! D38 D(3,1,11,8) 153.694 -DE/DX = 0.0001 ! ! D39 D(3,1,11,12) 122.7243 -DE/DX = 0.0 ! ! D40 D(14,1,11,7) 119.2328 -DE/DX = -0.0001 ! ! D41 D(14,1,11,8) 177.3846 -DE/DX = 0.0 ! ! D42 D(14,1,11,12) 146.4149 -DE/DX = -0.0001 ! ! D43 D(15,1,11,7) 145.2903 -DE/DX = -0.0001 ! ! D44 D(15,1,11,8) -156.5579 -DE/DX = 0.0001 ! ! D45 D(15,1,11,12) 172.4724 -DE/DX = -0.0001 ! ! D46 D(2,1,14,4) 83.1752 -DE/DX = -0.0001 ! ! D47 D(2,1,14,5) 141.3256 -DE/DX = 0.0 ! ! D48 D(2,1,14,16) 114.2578 -DE/DX = 0.0 ! ! D49 D(6,1,14,4) -153.7134 -DE/DX = -0.0001 ! ! D50 D(6,1,14,5) -95.563 -DE/DX = 0.0 ! ! D51 D(6,1,14,16) -122.6308 -DE/DX = 0.0 ! ! D52 D(11,1,14,4) -177.4618 -DE/DX = 0.0 ! ! D53 D(11,1,14,5) -119.3113 -DE/DX = 0.0001 ! ! D54 D(11,1,14,16) -146.3792 -DE/DX = 0.0001 ! ! D55 D(13,1,14,4) 156.4745 -DE/DX = -0.0001 ! ! D56 D(13,1,14,5) -145.3751 -DE/DX = 0.0001 ! ! D57 D(13,1,14,16) -172.4429 -DE/DX = 0.0001 ! ! D58 D(4,3,9,6) -146.3688 -DE/DX = 0.0001 ! ! D59 D(4,3,9,7) -172.4297 -DE/DX = 0.0001 ! ! D60 D(4,3,9,10) 114.252 -DE/DX = 0.0 ! ! D61 D(4,3,9,11) -122.6293 -DE/DX = 0.0 ! ! D62 D(15,3,9,6) -119.3022 -DE/DX = 0.0001 ! ! D63 D(15,3,9,7) -145.3632 -DE/DX = 0.0001 ! ! D64 D(15,3,9,10) 141.3186 -DE/DX = 0.0 ! ! D65 D(15,3,9,11) -95.5628 -DE/DX = 0.0 ! ! D66 D(16,3,9,6) -177.4604 -DE/DX = 0.0 ! ! D67 D(16,3,9,7) 156.4786 -DE/DX = -0.0001 ! ! D68 D(16,3,9,10) 83.1604 -DE/DX = -0.0001 ! ! D69 D(16,3,9,11) -153.7209 -DE/DX = -0.0001 ! ! D70 D(14,3,15,1) 115.6056 -DE/DX = 0.0001 ! ! D71 D(3,5,9,14) 54.2831 -DE/DX = -0.0004 ! ! D72 D(8,6,9,3) 146.3968 -DE/DX = -0.0001 ! ! D73 D(8,6,9,5) 172.4498 -DE/DX = -0.0001 ! ! D74 D(8,6,9,10) -114.1677 -DE/DX = 0.0 ! ! D75 D(8,6,9,14) 122.7159 -DE/DX = 0.0 ! ! D76 D(12,6,9,3) 177.3789 -DE/DX = 0.0 ! ! D77 D(12,6,9,5) -156.5682 -DE/DX = 0.0001 ! ! D78 D(12,6,9,10) -83.1856 -DE/DX = 0.0001 ! ! D79 D(12,6,9,14) 153.698 -DE/DX = 0.0001 ! ! D80 D(13,6,9,3) 119.2251 -DE/DX = -0.0001 ! ! D81 D(13,6,9,5) 145.2781 -DE/DX = -0.0001 ! ! D82 D(13,6,9,10) -141.3394 -DE/DX = 0.0 ! ! D83 D(13,6,9,14) 95.5443 -DE/DX = 0.0 ! ! D84 D(11,6,13,1) -115.6771 -DE/DX = -0.0001 ! ! D85 D(6,7,9,11) -54.2243 -DE/DX = 0.0004 ! ! D86 D(3,9,11,8) -22.7631 -DE/DX = -0.0002 ! ! D87 D(3,9,11,12) -130.4 -DE/DX = -0.0006 ! ! D88 D(3,9,11,13) 76.3331 -DE/DX = 0.0004 ! ! D89 D(5,9,11,8) -3.1881 -DE/DX = 0.0 ! ! D90 D(5,9,11,12) -110.825 -DE/DX = -0.0004 ! ! D91 D(5,9,11,13) 95.9081 -DE/DX = 0.0005 ! ! D92 D(10,9,11,8) 93.224 -DE/DX = -0.0001 ! ! D93 D(10,9,11,12) -14.4129 -DE/DX = -0.0005 ! ! D94 D(10,9,11,13) -167.6798 -DE/DX = 0.0004 ! ! D95 D(14,9,11,8) -71.0924 -DE/DX = 0.0004 ! ! D96 D(14,9,11,12) -178.7293 -DE/DX = 0.0 ! ! D97 D(14,9,11,13) 28.0038 -DE/DX = 0.0009 ! ! D98 D(6,9,14,4) 22.6696 -DE/DX = 0.0002 ! ! D99 D(6,9,14,15) -76.4063 -DE/DX = -0.0004 ! ! D100 D(6,9,14,16) 130.3499 -DE/DX = 0.0006 ! ! D101 D(7,9,14,4) 3.0759 -DE/DX = 0.0 ! ! D102 D(7,9,14,15) -96.0 -DE/DX = -0.0005 ! ! D103 D(7,9,14,16) 110.7563 -DE/DX = 0.0004 ! ! D104 D(10,9,14,4) -93.2922 -DE/DX = 0.0001 ! ! D105 D(10,9,14,15) 167.6319 -DE/DX = -0.0004 ! ! D106 D(10,9,14,16) 14.3881 -DE/DX = 0.0005 ! ! D107 D(11,9,14,4) 71.0237 -DE/DX = -0.0004 ! ! D108 D(11,9,14,15) -28.0522 -DE/DX = -0.0009 ! ! D109 D(11,9,14,16) 178.704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094689 -1.614762 -1.912394 2 1 0 -0.095378 -2.680119 -1.761429 3 6 0 1.120209 -0.957428 -1.905432 4 1 0 2.034197 -1.516294 -1.985047 5 1 0 1.178548 0.058126 -2.246438 6 6 0 -1.292779 -0.939109 -1.786106 7 1 0 -1.368725 0.077700 -2.119879 8 1 0 -2.218650 -1.483777 -1.775027 9 6 0 0.031039 0.266781 0.349096 10 1 0 0.031081 1.332229 0.198861 11 6 0 -1.183409 -0.391234 0.341773 12 1 0 -2.097843 0.166736 0.422257 13 1 0 -1.240788 -1.407251 0.681667 14 6 0 1.229526 -0.408319 0.222107 15 1 0 1.306233 -1.425035 0.556059 16 1 0 2.155045 0.136972 0.210959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076000 0.000000 3 C 1.381345 2.113304 0.000000 4 H 2.132400 2.437126 1.074265 0.000000 5 H 2.128679 3.058776 1.072864 1.810872 0.000000 6 C 1.381259 2.113172 2.416006 3.382527 2.704412 7 H 2.128532 3.058671 2.704121 3.760170 2.550491 8 H 2.132426 2.437151 3.382607 4.258154 3.760406 9 C 2.944545 3.626915 2.787090 3.555309 2.845542 10 H 3.627392 4.467400 3.294962 4.110476 2.986554 11 C 2.786324 3.293367 3.267593 4.127086 3.532648 12 H 3.554849 4.108884 4.127679 5.069660 4.227111 13 H 2.843546 2.983434 3.531250 4.224782 4.071156 14 C 2.786601 3.294065 2.199975 2.597428 2.512743 15 H 2.844615 2.985046 2.512409 2.644897 3.173335 16 H 3.555067 4.109832 2.597635 2.751424 2.645479 6 7 8 9 10 6 C 0.000000 7 H 1.072881 0.000000 8 H 1.074255 1.810941 0.000000 9 C 2.786710 2.844456 3.554919 0.000000 10 H 3.294188 2.984938 4.109429 1.075988 0.000000 11 C 2.200000 2.512763 2.597348 1.381276 2.113228 12 H 2.597670 2.646129 2.750789 2.132487 2.437333 13 H 2.512323 3.173344 2.645263 2.128504 3.058676 14 C 3.267519 3.531575 4.127356 1.381396 2.113366 15 H 3.532241 4.071150 4.226371 2.128660 3.058775 16 H 4.127191 4.225314 5.069534 2.132447 2.437214 11 12 13 14 15 11 C 0.000000 12 H 1.074242 0.000000 13 H 1.072897 1.810875 0.000000 14 C 2.415961 3.382622 2.703980 0.000000 15 H 2.704252 3.760235 2.550178 1.072903 0.000000 16 H 3.382512 4.258237 3.760036 1.074268 1.810923 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 1.440219 -0.000361 0.304832 2 1 0 1.803232 -0.000776 1.317748 3 6 0 1.070686 1.207921 -0.253393 4 1 0 1.358448 2.128748 0.219168 5 1 0 0.896082 1.275649 -1.309785 6 6 0 1.070162 -1.208085 -0.254037 7 1 0 0.894896 -1.274842 -1.310398 8 1 0 1.357672 -2.129405 0.217694 9 6 0 -1.440540 0.000037 -0.304738 10 1 0 -1.804210 -0.000231 -1.317404 11 6 0 -1.070392 -1.207772 0.253929 12 1 0 -1.358483 -2.129081 -0.217441 13 1 0 -0.894636 -1.274483 1.310229 14 6 0 -1.070139 1.208188 0.253321 15 1 0 -0.895111 1.275695 1.309697 16 1 0 -1.357863 2.129156 -0.218998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617426 3.6638915 2.3300685 ********************************************************************** 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 -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15287 -1.08956 -1.03945 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65312 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57886 -0.52961 -0.51244 -0.50423 -0.49622 Alpha occ. eigenvalues -- -0.47970 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15806 0.16893 0.28178 0.28801 0.31314 Alpha virt. eigenvalues -- 0.31971 0.32724 0.32985 0.37698 0.38177 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41749 0.53951 0.53997 Alpha virt. eigenvalues -- 0.58235 0.58632 0.87531 0.88084 0.88580 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99650 1.06222 1.07156 Alpha virt. eigenvalues -- 1.07219 1.08351 1.11643 1.13242 1.18319 Alpha virt. eigenvalues -- 1.24300 1.30016 1.30331 1.31630 1.33880 Alpha virt. eigenvalues -- 1.34742 1.38112 1.40394 1.41092 1.43297 Alpha virt. eigenvalues -- 1.46201 1.51041 1.60785 1.64801 1.65630 Alpha virt. eigenvalues -- 1.75804 1.86359 1.97257 2.23371 2.26210 Alpha virt. eigenvalues -- 2.66228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272792 0.405898 0.441266 -0.046131 -0.051636 0.441319 2 H 0.405898 0.464222 -0.040896 -0.002141 0.002194 -0.040917 3 C 0.441266 -0.040896 5.304065 0.389706 0.397100 -0.105997 4 H -0.046131 -0.002141 0.389706 0.470992 -0.023622 0.003066 5 H -0.051636 0.002194 0.397100 -0.023622 0.469650 0.000587 6 C 0.441319 -0.040917 -0.105997 0.003066 0.000587 5.304205 7 H -0.051660 0.002196 0.000589 -0.000016 0.001811 0.397108 8 H -0.046119 -0.002139 0.003064 -0.000058 -0.000016 0.389712 9 C -0.038466 0.000026 -0.036250 0.000512 -0.003732 -0.036286 10 H 0.000025 0.000003 0.000134 -0.000007 0.000264 0.000130 11 C -0.036323 0.000130 -0.016853 0.000124 0.000322 0.096331 12 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006573 13 H -0.003755 0.000267 0.000323 -0.000005 0.000002 -0.011872 14 C -0.036303 0.000134 0.096458 -0.006581 -0.011842 -0.016858 15 H -0.003747 0.000265 -0.011866 -0.000246 0.000523 0.000322 16 H 0.000513 -0.000007 -0.006575 -0.000047 -0.000246 0.000124 7 8 9 10 11 12 1 C -0.051660 -0.046119 -0.038466 0.000025 -0.036323 0.000512 2 H 0.002196 -0.002139 0.000026 0.000003 0.000130 -0.000007 3 C 0.000589 0.003064 -0.036250 0.000134 -0.016853 0.000124 4 H -0.000016 -0.000058 0.000512 -0.000007 0.000124 0.000000 5 H 0.001811 -0.000016 -0.003732 0.000264 0.000322 -0.000005 6 C 0.397108 0.389712 -0.036286 0.000130 0.096331 -0.006573 7 H 0.469657 -0.023610 -0.003741 0.000266 -0.011845 -0.000245 8 H -0.023610 0.470933 0.000512 -0.000007 -0.006582 -0.000047 9 C -0.003741 0.000512 5.272729 0.405895 0.441322 -0.046100 10 H 0.000266 -0.000007 0.405895 0.464217 -0.040911 -0.002139 11 C -0.011845 -0.006582 0.441322 -0.040911 5.304195 0.389710 12 H -0.000245 -0.000047 -0.046100 -0.002139 0.389710 0.470929 13 H 0.000524 -0.000246 -0.051670 0.002196 0.397110 -0.023620 14 C 0.000323 0.000124 0.441270 -0.040889 -0.106012 0.003064 15 H 0.000002 -0.000005 -0.051651 0.002194 0.000588 -0.000016 16 H -0.000005 0.000000 -0.046121 -0.002141 0.003066 -0.000058 13 14 15 16 1 C -0.003755 -0.036303 -0.003747 0.000513 2 H 0.000267 0.000134 0.000265 -0.000007 3 C 0.000323 0.096458 -0.011866 -0.006575 4 H -0.000005 -0.006581 -0.000246 -0.000047 5 H 0.000002 -0.011842 0.000523 -0.000246 6 C -0.011872 -0.016858 0.000322 0.000124 7 H 0.000524 0.000323 0.000002 -0.000005 8 H -0.000246 0.000124 -0.000005 0.000000 9 C -0.051670 0.441270 -0.051651 -0.046121 10 H 0.002196 -0.040889 0.002194 -0.002141 11 C 0.397110 -0.106012 0.000588 0.003066 12 H -0.023620 0.003064 -0.000016 -0.000058 13 H 0.469722 0.000589 0.001812 -0.000016 14 C 0.000589 5.304091 0.397103 0.389703 15 H 0.001812 0.397103 0.469709 -0.023622 16 H -0.000016 0.389703 -0.023622 0.470991 Mulliken atomic charges: 1 1 C -0.248187 2 H 0.210772 3 C -0.414392 4 H 0.214456 5 H 0.218649 6 C -0.414399 7 H 0.218648 8 H 0.214485 9 C -0.248247 10 H 0.210771 11 C -0.414370 12 H 0.214472 13 H 0.218639 14 C -0.414374 15 H 0.218635 16 H 0.214441 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037414 3 C 0.018713 6 C 0.018734 9 C -0.037476 11 C 0.018741 14 C 0.018703 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0005 Z= 0.0001 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6218 ZZ= -36.6086 XY= 0.0016 XZ= 1.9066 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2405 YY= 3.1137 ZZ= 2.1269 XY= 0.0016 XZ= 1.9066 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0042 YYY= -0.0063 ZZZ= -0.0003 XYY= 0.0001 XXY= -0.0015 XXZ= -0.0057 XZZ= 0.0032 YZZ= 0.0029 YYZ= 0.0002 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9049 YYYY= -307.7734 ZZZZ= -87.0843 XXXY= 0.0118 XXXZ= 13.5744 YYYX= 0.0051 YYYZ= -0.0039 ZZZX= 2.5960 ZZZY= -0.0007 XXYY= -116.4155 XXZZ= -78.7496 YYZZ= -68.7574 XXYZ= -0.0011 YYXZ= 4.1316 ZZXY= 0.0000 N-N= 2.277210687943D+02 E-N=-9.937149957857D+02 KE= 2.311159462553D+02 1|1|UNPC-CHWS-LAP29|FOpt|RHF|3-21G|C6H10|MC608|23-Mar-2011|0||# opt=(c alcfc,modredundant) hf/3-21g geom=connectivity||Chair TS Frozen 1||0,1 |C,-0.0946889685,-1.614762356,-1.9123935699|H,-0.0953780941,-2.6801193 091,-1.7614286989|C,1.1202086942,-0.95742779,-1.9054319172|H,2.0341969 844,-1.5162938885,-1.9850473206|H,1.1785484244,0.0581261278,-2.2464375 142|C,-1.292779129,-0.9391087632,-1.7861064085|H,-1.3687253641,0.07770 04887,-2.1198794862|H,-2.2186502767,-1.4837767279,-1.7750266316|C,0.03 1039334,0.266780541,0.3490957186|H,0.0310805766,1.3322286688,0.1988609 734|C,-1.1834090886,-0.3912343927,0.3417733183|H,-2.0978426576,0.16673 55699,0.422257345|H,-1.2407876645,-1.4072505196,0.6816672847|C,1.22952 58376,-0.4083186008,0.2221066292|H,1.3062329818,-1.4250350511,0.556059 0979|H,2.1550449701,0.1369718828,0.2109586399||Version=IA32W-G09RevB.0 1|State=1-A|HF=-231.6151858|RMSD=6.311e-009|RMSF=3.258e-003|Dipole=-0. 0002164,-0.0001041,-0.0001055|Quadrupole=2.2986668,1.5609966,-3.859663 4,-0.0773994,-0.3167215,-1.4540236|PG=C01 [X(C6H10)]||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 23 12:04:40 2011.