Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81342/Gau-18800.inp" -scrdir="/home/scan-user-1/run/81342/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18801. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 24-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5486481.cx1b/rwf ---------------------------------------------------------- # opt=(calcall,qst3) freq b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3,27=203/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3,27=203/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ---- qst3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.73907 0.55984 C 0. -0.73907 0.55984 H 0. 1.18906 1.53624 H 0. -1.18906 1.53624 C 0. 1.52754 -0.49913 H 0. 2.59559 -0.39722 H 0. 1.14883 -1.50329 C 0. -1.52754 -0.49913 H 0. -2.59559 -0.39722 H 0. -1.14883 -1.50329 C -0.26215 0.48151 -4.95598 H -1.20847 0.97875 -4.90994 H 0.64098 1.05339 -5.00302 H -1.11055 -1.44448 -4.90768 C -0.20743 -0.87259 -4.95472 H 0.7389 -1.36983 -5.00076 Add virtual bond connecting atoms C11 and H7 Dist= 6.66D+00. Add virtual bond connecting atoms H12 and H7 Dist= 6.84D+00. Add virtual bond connecting atoms H13 and H7 Dist= 6.73D+00. Add virtual bond connecting atoms H14 and H10 Dist= 6.79D+00. Add virtual bond connecting atoms C15 and H10 Dist= 6.55D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.1199 0.65773 1.30616 C -0.1199 -0.65773 1.30616 H 0.22547 1.18341 2.25476 H -0.22547 -1.18341 2.25476 C 0.2518 1.48157 0.04768 H -0.29831 2.42585 0.16355 H 1.3056 1.77289 -0.09051 C -0.2518 -1.48157 0.04768 H -1.3056 -1.77289 -0.09051 H 0.29831 -2.42585 0.16355 C -0.2518 0.72493 -1.19223 H -1.35083 0.72234 -1.19114 H 0.06173 1.24387 -2.10627 H 1.35083 -0.72234 -1.19114 C 0.2518 -0.72493 -1.19223 H -0.06173 -1.24387 -2.10627 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.14002 0.66172 1.53758 C -0.14072 -0.66408 1.53549 H 0.25044 1.18374 2.46504 H -0.25195 -1.18885 2.46132 C 0.30011 1.41699 0.20508 H -0.55082 1.87133 -0.25794 H 1.26227 1.48741 -0.25772 C -0.29964 -1.41541 0.20063 H -1.2614 -1.48446 -0.26321 H 0.55169 -1.86838 -0.26299 C -0.2081 1.15206 -1.90681 H -1.03417 1.33337 -1.25135 H 0.13475 1.92543 -2.56199 H 1.31376 -0.4035 -1.25222 C 0.48738 -0.22195 -1.90723 H 0.14422 -0.99507 -2.56253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 1.4781 1.3371 calculate D2E/DX2 analyti! ! R2 R(1,3) 1.07 1.0751 1.0896 calculate D2E/DX2 analyti! ! R3 R(1,5) 1.54 1.3203 1.5099 calculate D2E/DX2 analyti! ! R4 R(2,4) 1.07 1.0751 1.0896 calculate D2E/DX2 analyti! ! R5 R(2,8) 1.54 1.3203 1.5099 calculate D2E/DX2 analyti! ! R6 R(5,6) 1.07 1.0729 1.099 calculate D2E/DX2 analyti! ! R7 R(5,7) 1.07 1.0732 1.102 calculate D2E/DX2 analyti! ! R8 R(5,11) 2.1883 4.5855 1.5374 calculate D2E/DX2 analyti! ! R9 R(7,11) 2.2347 3.5263 2.1766 calculate D2E/DX2 analyti! ! R10 R(7,12) 2.5069 3.6186 3.0613 calculate D2E/DX2 analyti! ! R11 R(7,13) 2.6025 3.5592 2.427 calculate D2E/DX2 analyti! ! R12 R(8,9) 1.07 1.0729 1.102 calculate D2E/DX2 analyti! ! R13 R(8,10) 1.07 1.0732 1.099 calculate D2E/DX2 analyti! ! R14 R(8,15) 2.5469 4.5082 1.5374 calculate D2E/DX2 analyti! ! R15 R(10,14) 1.9249 3.5931 2.4176 calculate D2E/DX2 analyti! ! R16 R(10,15) 2.3277 3.4687 2.1757 calculate D2E/DX2 analyti! ! R17 R(11,12) 1.07 1.07 1.099 calculate D2E/DX2 analyti! ! R18 R(11,13) 1.07 1.07 1.0968 calculate D2E/DX2 analyti! ! R19 R(11,15) 1.54 1.3552 1.5348 calculate D2E/DX2 analyti! ! R20 R(14,15) 1.07 1.07 1.099 calculate D2E/DX2 analyti! ! R21 R(15,16) 1.07 1.07 1.0968 calculate D2E/DX2 analyti! ! A1 A(2,1,3) 120.0 114.7434 119.471 calculate D2E/DX2 analyti! ! A2 A(2,1,5) 120.0 126.6701 123.5341 calculate D2E/DX2 analyti! ! A3 A(3,1,5) 120.0 118.5865 116.9945 calculate D2E/DX2 analyti! ! A4 A(1,2,4) 120.0 114.7434 119.471 calculate D2E/DX2 analyti! ! A5 A(1,2,8) 120.0 126.6701 123.5341 calculate D2E/DX2 analyti! ! A6 A(4,2,8) 120.0 118.5865 116.9945 calculate D2E/DX2 analyti! ! A7 A(1,5,6) 120.0 121.2197 109.7071 calculate D2E/DX2 analyti! ! A8 A(1,5,7) 120.0 122.6663 109.4068 calculate D2E/DX2 analyti! ! A9 A(1,5,11) 138.7237 130.0426 112.0281 calculate D2E/DX2 analyti! ! A10 A(6,5,7) 120.0 116.114 105.3518 calculate D2E/DX2 analyti! ! A11 A(6,5,11) 56.5702 108.6272 110.1188 calculate D2E/DX2 analyti! ! A12 A(7,5,11) 78.4266 8.14 110.0113 calculate D2E/DX2 analyti! ! A13 L(5,7,11,8,-1) 127.6268 189.6977 92.7152 calculate D2E/DX2 analyti! ! A14 L(5,7,11,8,-2) 82.7422 175.6761 58.3179 calculate D2E/DX2 analyti! ! A15 A(5,7,12) 48.9794 153.8234 28.9073 calculate D2E/DX2 analyti! ! A16 A(5,7,13) 90.2553 158.3556 63.6687 calculate D2E/DX2 analyti! ! A17 A(12,7,13) 42.4836 29.9113 35.1013 calculate D2E/DX2 analyti! ! A18 A(2,8,9) 120.0 121.2197 109.4068 calculate D2E/DX2 analyti! ! A19 A(2,8,10) 120.0 122.6663 109.7071 calculate D2E/DX2 analyti! ! A20 A(2,8,15) 117.1851 134.907 112.0281 calculate D2E/DX2 analyti! ! A21 A(9,8,10) 120.0 116.114 105.3518 calculate D2E/DX2 analyti! ! A22 A(9,8,15) 87.0893 103.7978 110.0113 calculate D2E/DX2 analyti! ! A23 A(10,8,15) 66.0408 12.5765 110.1188 calculate D2E/DX2 analyti! ! A24 A(8,10,14) 102.445 149.0352 63.4739 calculate D2E/DX2 analyti! ! A25 A(8,10,15) 89.1206 163.5606 41.5677 calculate D2E/DX2 analyti! ! A26 A(5,11,12) 64.3787 84.4177 109.1427 calculate D2E/DX2 analyti! ! A27 A(5,11,13) 115.4057 82.678 110.2191 calculate D2E/DX2 analyti! ! A28 A(5,11,15) 90.1946 102.9864 110.9434 calculate D2E/DX2 analyti! ! A29 A(7,11,15) 80.6158 100.6711 102.7119 calculate D2E/DX2 analyti! ! A30 A(12,11,13) 120.0 120.0 106.7252 calculate D2E/DX2 analyti! ! A31 A(12,11,15) 120.0 120.0 109.0192 calculate D2E/DX2 analyti! ! A32 A(13,11,15) 120.0 120.0 110.6797 calculate D2E/DX2 analyti! ! A33 A(8,15,11) 106.1592 98.5074 110.9434 calculate D2E/DX2 analyti! ! A34 A(8,15,14) 69.6666 85.2815 109.1427 calculate D2E/DX2 analyti! ! A35 A(8,15,16) 93.9667 86.2343 110.2191 calculate D2E/DX2 analyti! ! A36 A(10,15,11) 130.0426 94.756 138.2051 calculate D2E/DX2 analyti! ! A37 A(10,15,16) 86.009 87.3015 98.9474 calculate D2E/DX2 analyti! ! A38 A(11,15,14) 120.0 120.0 109.0192 calculate D2E/DX2 analyti! ! A39 A(11,15,16) 120.0 120.0 110.6797 calculate D2E/DX2 analyti! ! A40 A(14,15,16) 120.0 120.0 106.7252 calculate D2E/DX2 analyti! ! D1 D(3,1,2,4) -0.0001 0.0 1.1567 calculate D2E/DX2 analyti! ! D2 D(3,1,2,8) 179.9999 180.0 -178.6024 calculate D2E/DX2 analyti! ! D3 D(5,1,2,4) 179.9999 180.0 -178.6024 calculate D2E/DX2 analyti! ! D4 D(5,1,2,8) -0.0001 0.0 1.6385 calculate D2E/DX2 analyti! ! D5 D(2,1,5,6) 90.0 180.0 136.5034 calculate D2E/DX2 analyti! ! D6 D(2,1,5,7) -90.0 0.0 -108.3875 calculate D2E/DX2 analyti! ! D7 D(2,1,5,11) 17.8526 4.2826 13.8836 calculate D2E/DX2 analyti! ! D8 D(3,1,5,6) -90.0 0.0 -43.2612 calculate D2E/DX2 analyti! ! D9 D(3,1,5,7) 90.0 180.0 71.8479 calculate D2E/DX2 analyti! ! D10 D(3,1,5,11) -162.1474 -175.7174 -165.881 calculate D2E/DX2 analyti! ! D11 D(1,2,8,9) -90.0 180.0 -108.3875 calculate D2E/DX2 analyti! ! D12 D(1,2,8,10) 90.0 0.0 136.5034 calculate D2E/DX2 analyti! ! D13 D(1,2,8,15) 13.333 -3.7248 13.8836 calculate D2E/DX2 analyti! ! D14 D(4,2,8,9) 90.0 0.0 71.8479 calculate D2E/DX2 analyti! ! D15 D(4,2,8,10) -90.0 180.0 -43.2612 calculate D2E/DX2 analyti! ! D16 D(4,2,8,15) -166.667 176.2752 -165.881 calculate D2E/DX2 analyti! ! D17 D(1,5,7,12) 146.6425 130.7965 135.9143 calculate D2E/DX2 analyti! ! D18 D(1,5,7,13) 157.7253 -150.7744 143.0928 calculate D2E/DX2 analyti! ! D19 D(6,5,7,12) -33.3575 -49.2035 -106.2154 calculate D2E/DX2 analyti! ! D20 D(6,5,7,13) -22.2747 29.2256 -99.0369 calculate D2E/DX2 analyti! ! D21 D(1,5,11,12) 70.1253 113.6454 75.9601 calculate D2E/DX2 analyti! ! D22 D(1,5,11,13) -177.1616 -125.0846 -167.1373 calculate D2E/DX2 analyti! ! D23 D(1,5,11,15) -53.4408 -5.8944 -44.1865 calculate D2E/DX2 analyti! ! D24 D(6,5,11,12) -28.858 -62.4904 -46.4256 calculate D2E/DX2 analyti! ! D25 D(6,5,11,13) 83.855 58.7796 70.477 calculate D2E/DX2 analyti! ! D26 D(6,5,11,15) -152.4242 177.9698 -166.5723 calculate D2E/DX2 analyti! ! D27 D(7,5,11,12) -167.1663 140.0034 -162.1141 calculate D2E/DX2 analyti! ! D28 D(7,5,11,13) -54.4533 -98.7266 -45.2114 calculate D2E/DX2 analyti! ! D29 D(7,5,11,15) 69.2675 20.4635 77.7393 calculate D2E/DX2 analyti! ! D30 D(2,8,10,14) -84.9507 -143.0787 -103.3959 calculate D2E/DX2 analyti! ! D31 D(2,8,10,15) -108.7068 -167.8009 -123.7449 calculate D2E/DX2 analyti! ! D32 D(9,8,10,14) 95.0493 36.9213 138.9364 calculate D2E/DX2 analyti! ! D33 D(9,8,10,15) 71.2932 12.1991 118.5874 calculate D2E/DX2 analyti! ! D34 D(2,8,15,11) -52.8418 0.6842 -44.1865 calculate D2E/DX2 analyti! ! D35 D(2,8,15,14) 63.7598 -118.9813 75.9601 calculate D2E/DX2 analyti! ! D36 D(2,8,15,16) -175.6555 120.4735 -167.1373 calculate D2E/DX2 analyti! ! D37 D(9,8,15,11) 69.6177 177.4047 77.7393 calculate D2E/DX2 analyti! ! D38 D(9,8,15,14) -173.7807 57.7392 -162.1141 calculate D2E/DX2 analyti! ! D39 D(9,8,15,16) -53.196 -62.8061 -45.2114 calculate D2E/DX2 analyti! ! D40 D(10,8,15,11) -165.601 -13.8621 -166.5723 calculate D2E/DX2 analyti! ! D41 D(10,8,15,14) -48.9993 -133.5276 -46.4256 calculate D2E/DX2 analyti! ! D42 D(10,8,15,16) 71.5853 105.9272 70.477 calculate D2E/DX2 analyti! ! D43 D(8,10,15,11) 18.1792 166.2452 18.9906 calculate D2E/DX2 analyti! ! D44 D(8,10,15,16) -108.4096 -73.8631 -116.4501 calculate D2E/DX2 analyti! ! D45 D(5,11,15,8) 45.6703 1.5792 60.5607 calculate D2E/DX2 analyti! ! D46 D(5,11,15,14) -29.8254 91.0245 -59.6594 calculate D2E/DX2 analyti! ! D47 D(5,11,15,16) 150.1746 -88.9755 -176.7549 calculate D2E/DX2 analyti! ! D48 D(7,11,15,10) 64.2288 1.5295 79.5102 calculate D2E/DX2 analyti! ! D49 D(7,11,15,14) -3.4246 91.9029 -31.1975 calculate D2E/DX2 analyti! ! D50 D(7,11,15,16) 176.5754 -88.0971 -148.293 calculate D2E/DX2 analyti! ! D51 D(12,11,15,8) -14.5043 -89.4451 -59.6594 calculate D2E/DX2 analyti! ! D52 D(12,11,15,10) -22.3466 -90.3732 -69.1718 calculate D2E/DX2 analyti! ! D53 D(12,11,15,14) -90.0 0.0002 -179.8795 calculate D2E/DX2 analyti! ! D54 D(12,11,15,16) 90.0 -179.9998 63.025 calculate D2E/DX2 analyti! ! D55 D(13,11,15,8) 165.4957 90.5548 -176.7549 calculate D2E/DX2 analyti! ! D56 D(13,11,15,10) 157.6534 89.6268 173.7327 calculate D2E/DX2 analyti! ! D57 D(13,11,15,14) 90.0 -179.9999 63.025 calculate D2E/DX2 analyti! ! D58 D(13,11,15,16) -90.0 0.0001 -54.0706 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140016 0.661718 1.537575 2 6 0 -0.140716 -0.664084 1.535492 3 1 0 0.250437 1.183743 2.465044 4 1 0 -0.251946 -1.188849 2.461316 5 6 0 0.300107 1.416987 0.205081 6 1 0 -0.550824 1.871326 -0.257944 7 1 0 1.262271 1.487412 -0.257717 8 6 0 -0.299641 -1.415409 0.200631 9 1 0 -1.261399 -1.484464 -0.263215 10 1 0 0.551695 -1.868378 -0.262992 11 6 0 -0.208097 1.152064 -1.906815 12 1 0 -1.034168 1.333367 -1.251349 13 1 0 0.134753 1.925432 -2.561991 14 1 0 1.313758 -0.403495 -1.252222 15 6 0 0.487380 -0.221949 -1.907233 16 1 0 0.144221 -0.995075 -2.562534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 2.105120 1.070000 2.425200 0.000000 5 C 1.540000 2.509019 2.272510 3.490808 0.000000 6 H 2.272510 3.132556 2.920522 4.104677 1.070000 7 H 2.272510 3.132556 2.920522 4.104676 1.070000 8 C 2.509019 1.540000 3.490808 2.272510 2.895200 9 H 3.132556 2.272510 4.104676 2.920522 3.328066 10 H 3.132556 2.272510 4.104677 2.920522 3.328064 11 C 3.496490 3.892610 4.395953 4.956043 2.188278 12 H 3.099664 3.543240 3.934993 4.556021 1.976985 13 H 4.289923 4.854981 5.082771 5.922997 2.818252 14 H 3.208632 3.155115 4.179478 4.105919 2.542710 15 C 3.573266 3.527370 4.598795 4.534944 2.680122 16 H 4.422202 4.121233 5.480425 5.043170 3.674511 6 7 8 9 10 6 H 0.000000 7 H 1.853294 0.000000 8 C 3.328064 3.328066 0.000000 9 H 3.430200 3.898844 1.070000 0.000000 10 H 3.898841 3.430200 1.070000 1.853294 0.000000 11 C 1.831277 2.234717 3.322894 3.280571 3.521719 12 H 1.228770 2.506923 3.194299 2.994698 3.707153 13 H 2.404491 2.602467 4.356833 4.342926 4.455584 14 H 3.104846 2.137106 2.395372 2.962780 1.924889 15 C 2.860039 2.498654 2.546927 2.712004 2.327744 16 H 3.743057 3.567205 2.829978 2.739003 2.493308 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 H 2.272510 2.920522 2.920522 0.000000 15 C 1.540000 2.272510 2.272510 1.070000 0.000000 16 H 2.272510 2.920522 2.920522 1.853294 1.070000 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 -1.454788 -0.946368 -0.104526 2 6 0 -1.830895 0.343850 0.069969 3 1 0 -2.196541 -1.711261 -0.202708 4 1 0 -2.869605 0.597650 0.109558 5 6 0 0.040178 -1.311650 -0.161507 6 1 0 0.564546 -1.561306 0.737164 7 1 0 0.554520 -1.315793 -1.099769 8 6 0 -0.763325 1.444724 0.211281 9 1 0 -0.387437 1.704414 1.178839 10 1 0 -0.397459 1.949928 -0.658094 11 6 0 1.968836 -0.437971 0.391238 12 1 0 1.345627 -0.737690 1.207743 13 1 0 2.827966 -1.020704 0.131977 14 1 0 0.994024 0.768737 -1.269454 15 6 0 1.629284 0.832100 -0.410775 16 1 0 2.028621 1.777915 -0.109338 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0640972 2.6357554 1.8844085 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8919617097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.58D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.286900616 A.U. after 19 cycles NFock= 19 Conv=0.19D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.54D+02 1.65D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.05D+02 3.29D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D+00 2.35D-01. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-03 3.94D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.71D-07 1.33D-04. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.26D-10 2.67D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.57D-13 6.53D-08. 1 vectors produced by pass 7 Test12= 3.92D-15 1.96D-09 XBig12= 1.89D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 268 with 51 vectors. Isotropic polarizability for W= 0.000000 78.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.20907 -10.20061 -10.19648 -10.19415 -10.19334 Alpha occ. eigenvalues -- -10.18721 -0.78951 -0.74164 -0.68856 -0.62853 Alpha occ. eigenvalues -- -0.60400 -0.52534 -0.47746 -0.45955 -0.44151 Alpha occ. eigenvalues -- -0.42053 -0.39857 -0.39559 -0.36229 -0.34668 Alpha occ. eigenvalues -- -0.24816 -0.19248 -0.16920 Alpha virt. eigenvalues -- -0.06033 -0.04602 0.01496 0.09804 0.10921 Alpha virt. eigenvalues -- 0.14437 0.16053 0.17269 0.18029 0.18717 Alpha virt. eigenvalues -- 0.20820 0.21264 0.22773 0.26804 0.30595 Alpha virt. eigenvalues -- 0.34205 0.39630 0.51198 0.53377 0.54644 Alpha virt. eigenvalues -- 0.55497 0.56565 0.58358 0.58918 0.61984 Alpha virt. eigenvalues -- 0.62461 0.64726 0.65816 0.66339 0.69502 Alpha virt. eigenvalues -- 0.73546 0.74744 0.78558 0.84140 0.85706 Alpha virt. eigenvalues -- 0.88523 0.89525 0.90918 0.91311 0.92505 Alpha virt. eigenvalues -- 0.92770 0.93346 0.94068 0.97045 0.97449 Alpha virt. eigenvalues -- 1.03054 1.09820 1.19323 1.20688 1.28884 Alpha virt. eigenvalues -- 1.42660 1.45873 1.66292 1.68071 1.70085 Alpha virt. eigenvalues -- 1.71771 1.75653 1.78269 1.80834 1.83789 Alpha virt. eigenvalues -- 1.84892 1.85088 1.89970 1.95911 1.99236 Alpha virt. eigenvalues -- 2.01800 2.07250 2.16283 2.18998 2.25841 Alpha virt. eigenvalues -- 2.26909 2.29262 2.33179 2.38354 2.40258 Alpha virt. eigenvalues -- 2.51063 2.52306 2.57489 2.59308 2.78722 Alpha virt. eigenvalues -- 2.89886 4.06307 4.12203 4.21501 4.26087 Alpha virt. eigenvalues -- 4.37496 4.45818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892415 0.656375 0.355818 -0.038985 0.373800 -0.036736 2 C 0.656375 4.883042 -0.044603 0.350918 -0.048233 0.001018 3 H 0.355818 -0.044603 0.587254 -0.004516 -0.043961 -0.000216 4 H -0.038985 0.350918 -0.004516 0.593012 0.007002 -0.000310 5 C 0.373800 -0.048233 -0.043961 0.007002 5.333200 0.372222 6 H -0.036736 0.001018 -0.000216 -0.000310 0.372222 0.634296 7 H -0.029951 -0.000484 0.000470 -0.000251 0.365278 -0.030922 8 C -0.053534 0.384096 0.006698 -0.049572 -0.013849 0.000842 9 H -0.002209 -0.030869 -0.000167 0.001756 -0.000643 0.000507 10 H -0.000841 -0.032472 -0.000215 0.000967 -0.000217 -0.000115 11 C -0.002736 -0.000795 0.000454 0.000061 0.119785 -0.083244 12 H 0.003133 0.001372 -0.000375 -0.000037 -0.079554 -0.010665 13 H 0.000143 -0.000048 0.000013 0.000001 0.003478 0.001759 14 H 0.001013 0.001483 -0.000117 -0.000140 -0.031882 0.002499 15 C -0.005492 -0.005597 0.000204 0.000432 -0.011799 -0.002630 16 H 0.000107 0.000163 0.000003 0.000007 0.005454 -0.000657 7 8 9 10 11 12 1 C -0.029951 -0.053534 -0.002209 -0.000841 -0.002736 0.003133 2 C -0.000484 0.384096 -0.030869 -0.032472 -0.000795 0.001372 3 H 0.000470 0.006698 -0.000167 -0.000215 0.000454 -0.000375 4 H -0.000251 -0.049572 0.001756 0.000967 0.000061 -0.000037 5 C 0.365278 -0.013849 -0.000643 -0.000217 0.119785 -0.079554 6 H -0.030922 0.000842 0.000507 -0.000115 -0.083244 -0.010665 7 H 0.540505 -0.001823 -0.000083 0.000539 -0.023874 0.002038 8 C -0.001823 5.253764 0.371889 0.368290 -0.010259 -0.008039 9 H -0.000083 0.371889 0.521642 -0.036002 -0.000580 0.000567 10 H 0.000539 0.368290 -0.036002 0.539458 0.000184 0.000283 11 C -0.023874 -0.010259 -0.000580 0.000184 5.312927 0.401422 12 H 0.002038 -0.008039 0.000567 0.000283 0.401422 0.578289 13 H -0.003184 0.001154 0.000001 -0.000047 0.361794 -0.045818 14 H 0.005558 -0.007066 0.000466 -0.001513 -0.049973 0.004141 15 C -0.002309 0.141827 -0.000659 -0.012780 0.377625 -0.029435 16 H -0.000059 -0.004772 -0.001203 0.000233 -0.043305 -0.001095 13 14 15 16 1 C 0.000143 0.001013 -0.005492 0.000107 2 C -0.000048 0.001483 -0.005597 0.000163 3 H 0.000013 -0.000117 0.000204 0.000003 4 H 0.000001 -0.000140 0.000432 0.000007 5 C 0.003478 -0.031882 -0.011799 0.005454 6 H 0.001759 0.002499 -0.002630 -0.000657 7 H -0.003184 0.005558 -0.002309 -0.000059 8 C 0.001154 -0.007066 0.141827 -0.004772 9 H 0.000001 0.000466 -0.000659 -0.001203 10 H -0.000047 -0.001513 -0.012780 0.000233 11 C 0.361794 -0.049973 0.377625 -0.043305 12 H -0.045818 0.004141 -0.029435 -0.001095 13 H 0.559883 0.000365 -0.044050 0.001472 14 H 0.000365 0.554387 0.391323 -0.048779 15 C -0.044050 0.391323 5.172732 0.354723 16 H 0.001472 -0.048779 0.354723 0.585441 Mulliken charges: 1 1 C -0.112320 2 C -0.115366 3 H 0.143257 4 H 0.139657 5 C -0.350082 6 H 0.152353 7 H 0.178554 8 C -0.379646 9 H 0.175587 10 H 0.174249 11 C -0.359487 12 H 0.183774 13 H 0.163085 14 H 0.178236 15 C -0.324117 16 H 0.152267 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030937 2 C 0.024292 5 C -0.019176 8 C -0.029810 11 C -0.012628 15 C 0.006386 APT charges: 1 1 C 0.025464 2 C -0.022813 3 H 0.007375 4 H 0.007425 5 C -0.044702 6 H 0.046174 7 H 0.035283 8 C -0.094559 9 H 0.032347 10 H 0.034015 11 C -0.143327 12 H 0.008712 13 H 0.031282 14 H 0.028974 15 C 0.069696 16 H -0.021348 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032839 2 C -0.015387 5 C 0.036755 8 C -0.028197 11 C -0.103332 15 C 0.077322 Electronic spatial extent (au): = 683.2963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0347 Y= 0.0835 Z= -0.0739 Tot= 0.1167 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0660 YY= -39.5307 ZZ= -38.7877 XY= 0.0641 XZ= -0.1760 YZ= -0.5236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3955 YY= -1.0693 ZZ= -0.3262 XY= 0.0641 XZ= -0.1760 YZ= -0.5236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4435 YYY= 3.5722 ZZZ= -0.0741 XYY= 1.8883 XXY= -4.7934 XXZ= -0.8682 XZZ= 0.2533 YZZ= 0.5898 YYZ= 0.4528 XYZ= -0.5168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -530.1488 YYYY= -326.9602 ZZZZ= -80.8761 XXXY= -4.3166 XXXZ= -2.4019 YYYX= 11.9009 YYYZ= -2.5960 ZZZX= -1.4686 ZZZY= 0.3433 XXYY= -135.9149 XXZZ= -118.3091 YYZZ= -62.5636 XXYZ= 2.4917 YYXZ= 2.7700 ZZXY= -2.6423 N-N= 2.158919617097D+02 E-N=-9.731344366571D+02 KE= 2.319112568169D+02 Exact polarizability: 118.123 0.040 74.295 -1.339 3.950 44.149 Approx polarizability: 343.128 -2.970 133.683 -10.557 18.679 73.136 Calling FoFJK, ICntrl= 100127 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 -0.007240604 -0.033342138 -0.055874569 2 6 0.003594304 0.014837675 -0.046565148 3 1 0.002263418 0.013025123 0.009364980 4 1 -0.001164502 -0.011099958 0.011001144 5 6 0.003281728 0.004271807 0.024421145 6 1 0.014089828 0.048254255 0.049498070 7 1 0.012455954 0.024604721 0.011012737 8 6 0.015565946 0.040564157 0.002233201 9 1 -0.009510512 -0.010160291 -0.001342052 10 1 -0.000093951 -0.024802606 0.007925172 11 6 0.023450265 -0.075904089 0.025700122 12 1 -0.032124977 -0.016759517 -0.048632694 13 1 0.007159789 0.014887654 -0.001221906 14 1 0.016977709 0.001654086 -0.011416458 15 6 -0.051792830 0.021732781 0.035491754 16 1 0.003088435 -0.011763659 -0.011595498 ------------------------------------------------------------------- Cartesian Forces: Max 0.075904089 RMS 0.026016216 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036059362 RMS 0.011358662 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01765 -0.01506 -0.00883 -0.00615 -0.00140 Eigenvalues --- 0.00107 0.00243 0.00391 0.00667 0.00923 Eigenvalues --- 0.01032 0.01257 0.01335 0.01808 0.02037 Eigenvalues --- 0.02855 0.03334 0.03723 0.03866 0.04117 Eigenvalues --- 0.04309 0.04747 0.05393 0.06210 0.10214 Eigenvalues --- 0.10431 0.11264 0.14195 0.19473 0.21828 Eigenvalues --- 0.23730 0.29822 0.33083 0.34997 0.35395 Eigenvalues --- 0.36200 0.39225 0.39548 0.39577 0.39618 Eigenvalues --- 0.40204 0.526701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 D53 D20 D12 1 0.43975 0.34234 0.27140 0.20087 -0.17970 D15 A25 D19 D32 A13 1 -0.17306 0.16924 0.16185 -0.15290 0.15140 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03291 0.03291 -0.04851 -0.01765 2 R2 0.00552 -0.00552 0.00539 -0.01506 3 R3 -0.00177 0.00177 0.00371 -0.00883 4 R4 0.00552 -0.00552 0.00552 -0.00615 5 R5 -0.00647 0.00647 -0.00057 -0.00140 6 R6 0.00844 -0.00844 -0.00179 0.00107 7 R7 -0.02033 0.02033 -0.00133 0.00243 8 R8 -0.34234 0.34234 -0.00155 0.00391 9 R9 -0.09552 0.09552 -0.00001 0.00667 10 R10 0.12338 -0.12338 -0.00102 0.00923 11 R11 -0.13614 0.13614 0.00138 0.01032 12 R12 0.00935 -0.00935 -0.00239 0.01257 13 R13 0.01791 -0.01791 0.00294 0.01335 14 R14 -0.43975 0.43975 -0.00152 0.01808 15 R15 0.09068 -0.09068 0.01096 0.02037 16 R16 -0.14799 0.14799 0.00874 0.02855 17 R17 -0.00966 0.00966 0.00279 0.03334 18 R18 0.00342 -0.00342 -0.00045 0.03723 19 R19 0.01625 -0.01625 -0.00644 0.03866 20 R20 0.01929 -0.01929 -0.00486 0.04117 21 R21 0.00800 -0.00800 0.00085 0.04309 22 A1 -0.00046 0.00046 -0.01002 0.04747 23 A2 0.01008 -0.01008 0.00656 0.05393 24 A3 -0.00962 0.00962 -0.01074 0.06210 25 A4 0.00186 -0.00186 -0.00005 0.10214 26 A5 0.00544 -0.00544 0.00547 0.10431 27 A6 -0.00730 0.00730 0.03468 0.11264 28 A7 -0.03154 0.03154 0.00892 0.14195 29 A8 -0.03763 0.03763 -0.01118 0.19473 30 A9 -0.06253 0.06253 -0.01519 0.21828 31 A10 0.06917 -0.06917 -0.01848 0.23730 32 A11 0.09067 -0.09067 -0.01309 0.29822 33 A12 0.10958 -0.10958 0.00108 0.33083 34 A13 -0.15140 0.15140 -0.00698 0.34997 35 A14 -0.08132 0.08132 -0.00106 0.35395 36 A15 -0.10651 0.10651 0.00030 0.36200 37 A16 -0.09507 0.09507 -0.01860 0.39225 38 A17 0.00087 -0.00087 0.00288 0.39548 39 A18 -0.00925 0.00925 -0.00284 0.39577 40 A19 0.00545 -0.00545 -0.00134 0.39618 41 A20 -0.01602 0.01602 0.00474 0.40204 42 A21 0.00380 -0.00380 -0.00144 0.52670 43 A22 0.04146 -0.04146 0.000001000.00000 44 A23 0.12405 -0.12405 0.000001000.00000 45 A24 -0.12424 0.12424 0.000001000.00000 46 A25 -0.16924 0.16924 0.000001000.00000 47 A26 0.10501 -0.10501 0.000001000.00000 48 A27 0.00555 -0.00555 0.000001000.00000 49 A28 0.03472 -0.03472 0.000001000.00000 50 A29 0.06047 -0.06047 0.000001000.00000 51 A30 -0.00685 0.00685 0.000001000.00000 52 A31 0.01197 -0.01197 0.000001000.00000 53 A32 -0.00512 0.00512 0.000001000.00000 54 A33 0.00947 -0.00947 0.000001000.00000 55 A34 0.14554 -0.14554 0.000001000.00000 56 A35 -0.00361 0.00361 0.000001000.00000 57 A36 0.06019 -0.06019 0.000001000.00000 58 A37 -0.02596 0.02596 0.000001000.00000 59 A38 0.03704 -0.03704 0.000001000.00000 60 A39 -0.03740 0.03740 0.000001000.00000 61 A40 0.00035 -0.00035 0.000001000.00000 62 D1 0.00319 -0.00319 0.000001000.00000 63 D2 -0.00345 0.00345 0.000001000.00000 64 D3 -0.00744 0.00744 0.000001000.00000 65 D4 -0.01408 0.01408 0.000001000.00000 66 D5 0.08679 -0.08679 0.000001000.00000 67 D6 -0.08999 0.08999 0.000001000.00000 68 D7 -0.00549 0.00549 0.000001000.00000 69 D8 0.07616 -0.07616 0.000001000.00000 70 D9 -0.10063 0.10063 0.000001000.00000 71 D10 -0.01612 0.01612 0.000001000.00000 72 D11 -0.00374 0.00374 0.000001000.00000 73 D12 0.17970 -0.17970 0.000001000.00000 74 D13 0.03389 -0.03389 0.000001000.00000 75 D14 -0.01037 0.01037 0.000001000.00000 76 D15 0.17306 -0.17306 0.000001000.00000 77 D16 0.02726 -0.02726 0.000001000.00000 78 D17 0.01493 -0.01493 0.000001000.00000 79 D18 -0.02408 0.02408 0.000001000.00000 80 D19 -0.16185 0.16185 0.000001000.00000 81 D20 -0.20087 0.20087 0.000001000.00000 82 D21 -0.00322 0.00322 0.000001000.00000 83 D22 0.02009 -0.02009 0.000001000.00000 84 D23 0.03587 -0.03587 0.000001000.00000 85 D24 -0.07863 0.07863 0.000001000.00000 86 D25 -0.05532 0.05532 0.000001000.00000 87 D26 -0.03954 0.03954 0.000001000.00000 88 D27 0.04028 -0.04028 0.000001000.00000 89 D28 0.06359 -0.06359 0.000001000.00000 90 D29 0.07937 -0.07937 0.000001000.00000 91 D30 -0.03054 0.03054 0.000001000.00000 92 D31 -0.03644 0.03644 0.000001000.00000 93 D32 0.15290 -0.15290 0.000001000.00000 94 D33 0.14699 -0.14699 0.000001000.00000 95 D34 -0.00355 0.00355 0.000001000.00000 96 D35 0.05389 -0.05389 0.000001000.00000 97 D36 0.03552 -0.03552 0.000001000.00000 98 D37 0.00539 -0.00539 0.000001000.00000 99 D38 0.06283 -0.06283 0.000001000.00000 100 D39 0.04446 -0.04446 0.000001000.00000 101 D40 -0.06008 0.06008 0.000001000.00000 102 D41 -0.00264 0.00264 0.000001000.00000 103 D42 -0.02101 0.02101 0.000001000.00000 104 D43 -0.06114 0.06114 0.000001000.00000 105 D44 -0.01482 0.01482 0.000001000.00000 106 D45 0.05370 -0.05370 0.000001000.00000 107 D46 -0.12625 0.12625 0.000001000.00000 108 D47 0.03880 -0.03880 0.000001000.00000 109 D48 0.09285 -0.09285 0.000001000.00000 110 D49 -0.09892 0.09892 0.000001000.00000 111 D50 0.06613 -0.06613 0.000001000.00000 112 D51 -0.09145 0.09145 0.000001000.00000 113 D52 -0.07963 0.07963 0.000001000.00000 114 D53 -0.27140 0.27140 0.000001000.00000 115 D54 -0.10635 0.10635 0.000001000.00000 116 D55 0.08183 -0.08183 0.000001000.00000 117 D56 0.09365 -0.09365 0.000001000.00000 118 D57 -0.09812 0.09812 0.000001000.00000 119 D58 0.06693 -0.06693 0.000001000.00000 RFO step: Lambda0=4.048399626D-02 Lambda=-2.71971213D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.02746735 RMS(Int)= 0.00130585 Iteration 2 RMS(Cart)= 0.00092118 RMS(Int)= 0.00082084 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00082084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.00660 0.00000 0.01030 0.01053 2.57149 R2 2.02201 0.01471 0.00000 0.00492 0.00492 2.02693 R3 2.91018 -0.03606 0.00000 -0.02200 -0.02182 2.88836 R4 2.02201 0.01508 0.00000 0.00533 0.00533 2.02733 R5 2.91018 -0.02905 0.00000 -0.02819 -0.02812 2.88206 R6 2.02201 -0.01213 0.00000 0.00594 0.00594 2.02794 R7 2.02201 -0.00962 0.00000 0.00253 0.00324 2.02524 R8 4.13525 0.01600 0.00000 0.06651 0.06752 4.20276 R9 4.22300 0.01026 0.00000 0.02436 0.02433 4.24733 R10 4.73740 0.02199 0.00000 0.02775 0.02690 4.76430 R11 4.91795 -0.00007 0.00000 -0.05278 -0.05347 4.86448 R12 2.02201 0.00978 0.00000 0.00086 0.00086 2.02286 R13 2.02201 0.00209 0.00000 -0.00450 -0.00393 2.01808 R14 4.81299 -0.02175 0.00000 0.17781 0.17757 4.99056 R15 3.63751 0.00460 0.00000 -0.04284 -0.04326 3.59426 R16 4.39880 -0.00043 0.00000 0.05721 0.05735 4.45615 R17 2.02201 -0.01184 0.00000 0.00679 0.00734 2.02935 R18 2.02201 0.01991 0.00000 0.01352 0.01417 2.03618 R19 2.91018 -0.02181 0.00000 -0.02718 -0.02759 2.88258 R20 2.02201 0.00484 0.00000 -0.00256 -0.00249 2.01952 R21 2.02201 0.01461 0.00000 0.00164 0.00164 2.02364 A1 2.09440 0.00218 0.00000 -0.01792 -0.01837 2.07602 A2 2.09440 0.00939 0.00000 0.04746 0.04832 2.14271 A3 2.09440 -0.01156 0.00000 -0.02953 -0.02999 2.06440 A4 2.09440 -0.00260 0.00000 -0.02243 -0.02281 2.07159 A5 2.09440 0.01344 0.00000 0.03371 0.03447 2.12887 A6 2.09440 -0.01084 0.00000 -0.01128 -0.01167 2.08273 A7 2.09440 -0.01938 0.00000 0.00473 0.00522 2.09961 A8 2.09440 0.00858 0.00000 -0.00286 -0.00678 2.08761 A9 2.42119 -0.02552 0.00000 -0.06259 -0.06307 2.35812 A10 2.09440 0.01081 0.00000 -0.00187 -0.00218 2.09222 A11 0.98734 0.02988 0.00000 0.00969 0.01010 0.99744 A12 1.36880 -0.00059 0.00000 -0.01809 -0.01861 1.35019 A13 2.22751 -0.01521 0.00000 0.05600 0.05653 2.28404 A14 1.44412 0.01423 0.00000 0.00945 0.00948 1.45360 A15 0.85485 0.01017 0.00000 0.01769 0.01876 0.87361 A16 1.57525 0.00680 0.00000 0.00644 0.00525 1.58051 A17 0.74148 -0.00251 0.00000 0.00254 0.00247 0.74395 A18 2.09440 0.00236 0.00000 0.00524 0.00308 2.09747 A19 2.09440 -0.00401 0.00000 -0.01234 -0.01609 2.07831 A20 2.04527 -0.00851 0.00000 -0.04195 -0.04296 2.00231 A21 2.09440 0.00165 0.00000 0.00711 0.00442 2.09882 A22 1.51999 0.00106 0.00000 -0.02005 -0.01914 1.50085 A23 1.15263 0.00953 0.00000 -0.05148 -0.05176 1.10087 A24 1.78800 -0.00856 0.00000 0.06578 0.06605 1.85405 A25 1.55545 -0.01202 0.00000 0.06912 0.06963 1.62508 A26 1.12362 0.01453 0.00000 0.00016 0.00029 1.12391 A27 2.01421 -0.01429 0.00000 -0.07612 -0.07606 1.93815 A28 1.57419 0.00873 0.00000 0.03737 0.03712 1.61132 A29 1.40701 0.01159 0.00000 0.00953 0.01015 1.41716 A30 2.09440 -0.01118 0.00000 -0.01863 -0.01950 2.07490 A31 2.09440 0.00903 0.00000 0.01654 0.01603 2.11043 A32 2.09440 0.00214 0.00000 0.00209 0.00258 2.09697 A33 1.85283 -0.00183 0.00000 -0.01295 -0.01267 1.84016 A34 1.21591 0.00557 0.00000 -0.04873 -0.04991 1.16600 A35 1.64003 0.00184 0.00000 -0.01410 -0.01337 1.62666 A36 2.26967 0.00072 0.00000 -0.03704 -0.03738 2.23230 A37 1.50114 -0.00015 0.00000 0.00651 0.00681 1.50795 A38 2.09440 0.00271 0.00000 -0.02180 -0.02309 2.07130 A39 2.09440 0.00110 0.00000 0.02889 0.02859 2.12298 A40 2.09440 -0.00381 0.00000 -0.00709 -0.00822 2.08618 D1 0.00000 0.00083 0.00000 0.00407 0.00454 0.00454 D2 3.14159 0.00192 0.00000 0.00421 0.00501 -3.13658 D3 3.14159 0.00003 0.00000 0.01471 0.01531 -3.12628 D4 0.00000 0.00112 0.00000 0.01485 0.01578 0.01578 D5 1.57080 0.01075 0.00000 -0.01418 -0.01439 1.55641 D6 -1.57080 0.00466 0.00000 0.07865 0.07856 -1.49224 D7 0.31159 -0.00939 0.00000 -0.01883 -0.01746 0.29413 D8 -1.57080 0.00995 0.00000 -0.00355 -0.00369 -1.57448 D9 1.57080 0.00386 0.00000 0.08928 0.08926 1.66006 D10 -2.83001 -0.01019 0.00000 -0.00819 -0.00676 -2.83676 D11 -1.57080 -0.00008 0.00000 0.01490 0.01468 -1.55612 D12 1.57080 0.00286 0.00000 -0.12569 -0.12540 1.44539 D13 0.23271 -0.00318 0.00000 -0.03833 -0.03832 0.19438 D14 1.57080 0.00101 0.00000 0.01504 0.01515 1.58595 D15 -1.57080 0.00395 0.00000 -0.12555 -0.12493 -1.69573 D16 -2.90889 -0.00209 0.00000 -0.03818 -0.03785 -2.94674 D17 2.55939 -0.02630 0.00000 -0.12060 -0.12004 2.43935 D18 2.75283 -0.02350 0.00000 -0.05910 -0.05956 2.69327 D19 -0.58220 -0.03239 0.00000 -0.02777 -0.02749 -0.60969 D20 -0.38877 -0.02960 0.00000 0.03373 0.03299 -0.35578 D21 1.22392 0.00605 0.00000 -0.00214 -0.00306 1.22086 D22 -3.09205 0.00232 0.00000 0.00088 0.00061 -3.09144 D23 -0.93272 0.00521 0.00000 0.00027 -0.00055 -0.93327 D24 -0.50367 -0.00688 0.00000 -0.05038 -0.05042 -0.55409 D25 1.46355 -0.01061 0.00000 -0.04736 -0.04675 1.41679 D26 -2.66030 -0.00772 0.00000 -0.04798 -0.04792 -2.70822 D27 -2.91760 0.00653 0.00000 -0.05936 -0.05907 -2.97668 D28 -0.95039 0.00280 0.00000 -0.05634 -0.05541 -1.00580 D29 1.20895 0.00569 0.00000 -0.05696 -0.05657 1.15238 D30 -1.48267 0.00408 0.00000 0.06156 0.06098 -1.42169 D31 -1.89729 0.00462 0.00000 0.07003 0.06935 -1.82794 D32 1.65892 0.00701 0.00000 -0.07904 -0.07922 1.57970 D33 1.24430 0.00756 0.00000 -0.07056 -0.07084 1.17346 D34 -0.92226 -0.00008 0.00000 0.03472 0.03500 -0.88726 D35 1.11282 0.00409 0.00000 0.00802 0.00781 1.12063 D36 -3.06577 -0.00149 0.00000 0.01263 0.01277 -3.05300 D37 1.21506 0.00099 0.00000 0.01804 0.01825 1.23330 D38 -3.03305 0.00516 0.00000 -0.00866 -0.00895 -3.04200 D39 -0.92845 -0.00042 0.00000 -0.00404 -0.00399 -0.93243 D40 -2.89028 -0.00125 0.00000 0.05688 0.05726 -2.83303 D41 -0.85520 0.00293 0.00000 0.03018 0.03006 -0.82514 D42 1.24940 -0.00265 0.00000 0.03480 0.03502 1.28442 D43 0.31729 -0.00122 0.00000 0.06376 0.06279 0.38008 D44 -1.89210 -0.00301 0.00000 0.03638 0.03634 -1.85576 D45 0.79710 0.00868 0.00000 0.01118 0.01076 0.80786 D46 -0.52055 0.00275 0.00000 0.07794 0.07773 -0.44282 D47 2.62104 0.01024 0.00000 -0.00203 -0.00195 2.61909 D48 1.12100 0.00502 0.00000 -0.02537 -0.02447 1.09653 D49 -0.05977 -0.00077 0.00000 0.06237 0.06167 0.00190 D50 3.08182 0.00673 0.00000 -0.01759 -0.01801 3.06381 D51 -0.25315 -0.01159 0.00000 -0.00840 -0.00928 -0.26243 D52 -0.39002 -0.01175 0.00000 -0.02938 -0.02844 -0.41847 D53 -1.57080 -0.01753 0.00000 0.05836 0.05769 -1.51310 D54 1.57080 -0.01004 0.00000 -0.02161 -0.02199 1.54881 D55 2.88844 -0.00195 0.00000 -0.05470 -0.05507 2.83338 D56 2.75157 -0.00211 0.00000 -0.07567 -0.07423 2.67734 D57 1.57080 -0.00789 0.00000 0.01206 0.01191 1.58270 D58 -1.57080 -0.00040 0.00000 -0.06790 -0.06778 -1.63857 Item Value Threshold Converged? Maximum Force 0.036059 0.000450 NO RMS Force 0.011359 0.000300 NO Maximum Displacement 0.115587 0.001800 NO RMS Displacement 0.027712 0.001200 NO Predicted change in Energy=-5.932813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141156 0.659726 1.513710 2 6 0 -0.150546 -0.669379 1.523291 3 1 0 0.242644 1.175706 2.448560 4 1 0 -0.274960 -1.162620 2.467840 5 6 0 0.318391 1.458498 0.222696 6 1 0 -0.526156 1.929036 -0.243102 7 1 0 1.273888 1.475791 -0.262374 8 6 0 -0.303837 -1.471890 0.235474 9 1 0 -1.259006 -1.545630 -0.242109 10 1 0 0.570522 -1.847290 -0.249319 11 6 0 -0.214191 1.139891 -1.912966 12 1 0 -1.040297 1.317044 -1.250097 13 1 0 0.144082 1.950203 -2.526185 14 1 0 1.280221 -0.400944 -1.260263 15 6 0 0.484772 -0.215454 -1.949423 16 1 0 0.151166 -1.002343 -2.594609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360773 0.000000 3 H 1.072604 2.101205 0.000000 4 H 2.098681 1.072818 2.395006 0.000000 5 C 1.528452 2.537579 2.245034 3.501856 0.000000 6 H 2.267784 3.164330 2.898897 4.119544 1.073142 7 H 2.259097 3.133586 2.915935 4.100513 1.071712 8 C 2.525014 1.525121 3.493731 2.253872 2.995748 9 H 3.147531 2.261224 4.111000 2.908413 3.424764 10 H 3.094795 2.247122 4.065041 2.926869 3.348821 11 C 3.478353 3.883989 4.385532 4.949415 2.224007 12 H 3.076772 3.525508 3.917394 4.534041 2.008771 13 H 4.241001 4.831901 5.035637 5.899622 2.797947 14 H 3.180789 3.141230 4.161461 4.110656 2.565504 15 C 3.588496 3.559412 4.619112 4.581105 2.747344 16 H 4.431801 4.142341 5.494162 5.082879 3.744450 6 7 8 9 10 6 H 0.000000 7 H 1.856330 0.000000 8 C 3.441622 3.380221 0.000000 9 H 3.551109 3.942708 1.070453 0.000000 10 H 3.932351 3.396728 1.067920 1.854244 0.000000 11 C 1.873104 2.247591 3.383080 3.330979 3.508097 12 H 1.285657 2.521160 3.244603 3.042824 3.689079 13 H 2.379524 2.574173 4.420194 4.405282 4.448249 14 H 3.118721 2.125548 2.427632 2.965572 1.901999 15 C 2.921018 2.515779 2.640892 2.779398 2.358092 16 H 3.818551 3.583430 2.904629 2.796069 2.527881 11 12 13 14 15 11 C 0.000000 12 H 1.073885 0.000000 13 H 1.077498 1.852578 0.000000 14 H 2.243538 2.887280 2.901941 0.000000 15 C 1.525398 2.272320 2.266890 1.068685 0.000000 16 H 2.277562 2.933743 2.953347 1.848493 1.070865 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 -1.424395 -0.957723 -0.103613 2 6 0 -1.827490 0.330160 0.071245 3 1 0 -2.166937 -1.726804 -0.190939 4 1 0 -2.878683 0.538625 0.120999 5 6 0 0.048169 -1.362173 -0.167965 6 1 0 0.579794 -1.615365 0.729199 7 1 0 0.571486 -1.309473 -1.101736 8 6 0 -0.831397 1.478190 0.197014 9 1 0 -0.449307 1.756263 1.157510 10 1 0 -0.424447 1.911766 -0.690035 11 6 0 1.971715 -0.404443 0.405560 12 1 0 1.340757 -0.703485 1.221461 13 1 0 2.809048 -1.028195 0.139459 14 1 0 0.994082 0.769201 -1.237685 15 6 0 1.661341 0.848838 -0.406716 16 1 0 2.036555 1.810374 -0.121382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9069167 2.6158895 1.8521956 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7945913458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.74D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.003193 0.002269 -0.005636 Ang= 0.79 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.292799937 A.U. after 17 cycles NFock= 17 Conv=0.25D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.99D+02 1.87D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.58D+02 3.69D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.53D+00 2.57D-01. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.66D-03 4.66D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D-06 1.33D-04. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.50D-10 3.46D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.34D-13 7.65D-08. 1 vectors produced by pass 7 Test12= 3.92D-15 1.96D-09 XBig12= 2.31D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 267 with 51 vectors. Isotropic polarizability for W= 0.000000 80.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.009179787 -0.031562124 -0.048355193 2 6 0.004469141 0.017615927 -0.040134290 3 1 0.001471614 0.011045814 0.008944979 4 1 -0.001054262 -0.009394687 0.010206366 5 6 0.000576483 -0.003437793 0.012801724 6 1 0.014514964 0.044744325 0.043296685 7 1 0.012145582 0.022952457 0.009300458 8 6 0.012593442 0.041519005 0.002996085 9 1 -0.009071971 -0.010297903 -0.002030942 10 1 0.002878561 -0.024041018 0.004464421 11 6 0.021809593 -0.061032041 0.028498964 12 1 -0.030112935 -0.016793093 -0.044560157 13 1 0.005597946 0.010429391 0.002061326 14 1 0.018845725 0.000026059 -0.010628204 15 6 -0.046395757 0.018013726 0.033841916 16 1 0.000911660 -0.009788046 -0.010704137 ------------------------------------------------------------------- Cartesian Forces: Max 0.061032041 RMS 0.023320638 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029771866 RMS 0.010023206 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01325 -0.01306 -0.00849 -0.00509 -0.00174 Eigenvalues --- 0.00088 0.00255 0.00332 0.00626 0.00835 Eigenvalues --- 0.00940 0.01153 0.01271 0.01795 0.02272 Eigenvalues --- 0.02934 0.03309 0.03623 0.03764 0.04178 Eigenvalues --- 0.04358 0.04828 0.05315 0.06058 0.09889 Eigenvalues --- 0.10384 0.10771 0.13864 0.20901 0.23305 Eigenvalues --- 0.25269 0.29647 0.32164 0.34451 0.35512 Eigenvalues --- 0.36064 0.38514 0.38864 0.38970 0.39480 Eigenvalues --- 0.40139 0.509751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 D53 D12 D20 1 0.44925 0.34710 0.26078 -0.18781 0.18772 D15 A25 R16 D32 A13 1 -0.18058 0.17240 0.16169 -0.15699 0.15634 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03617 0.03617 -0.04392 -0.01325 2 R2 0.00456 -0.00456 -0.00518 -0.01306 3 R3 0.00145 -0.00145 -0.00158 -0.00849 4 R4 0.00451 -0.00451 0.00576 -0.00509 5 R5 -0.00394 0.00394 0.00000 -0.00174 6 R6 0.00719 -0.00719 -0.00132 0.00088 7 R7 -0.02237 0.02237 -0.00036 0.00255 8 R8 -0.34710 0.34710 -0.00004 0.00332 9 R9 -0.10110 0.10110 0.00042 0.00626 10 R10 0.10459 -0.10459 -0.00011 0.00835 11 R11 -0.13260 0.13260 0.00120 0.00940 12 R12 0.00860 -0.00860 -0.00207 0.01153 13 R13 0.01957 -0.01957 0.00113 0.01271 14 R14 -0.44925 0.44925 -0.00029 0.01795 15 R15 0.08383 -0.08383 0.00754 0.02272 16 R16 -0.16169 0.16169 0.00790 0.02934 17 R17 -0.00972 0.00972 -0.00489 0.03309 18 R18 -0.00107 0.00107 -0.00257 0.03623 19 R19 0.02071 -0.02071 -0.00715 0.03764 20 R20 0.02244 -0.02244 0.00297 0.04178 21 R21 0.00728 -0.00728 0.00018 0.04358 22 A1 0.00166 -0.00166 -0.00896 0.04828 23 A2 0.00429 -0.00429 -0.00492 0.05315 24 A3 -0.00585 0.00585 -0.00925 0.06058 25 A4 0.00542 -0.00542 0.02923 0.09889 26 A5 -0.00075 0.00075 0.00756 0.10384 27 A6 -0.00467 0.00467 -0.01049 0.10771 28 A7 -0.02295 0.02295 0.00725 0.13864 29 A8 -0.03091 0.03091 -0.00967 0.20901 30 A9 -0.05227 0.05227 -0.01261 0.23305 31 A10 0.06804 -0.06804 -0.01590 0.25269 32 A11 0.08000 -0.08000 -0.01113 0.29647 33 A12 0.10840 -0.10840 0.00015 0.32164 34 A13 -0.15634 0.15634 -0.00570 0.34451 35 A14 -0.08208 0.08208 -0.00030 0.35512 36 A15 -0.10942 0.10942 0.00135 0.36064 37 A16 -0.09206 0.09206 -0.01498 0.38514 38 A17 0.00180 -0.00180 0.00181 0.38864 39 A18 -0.00346 0.00346 0.00034 0.38970 40 A19 0.01704 -0.01704 0.00549 0.39480 41 A20 -0.00984 0.00984 0.00483 0.40139 42 A21 0.00910 -0.00910 -0.00407 0.50975 43 A22 0.03512 -0.03512 0.000001000.00000 44 A23 0.12425 -0.12425 0.000001000.00000 45 A24 -0.12821 0.12821 0.000001000.00000 46 A25 -0.17240 0.17240 0.000001000.00000 47 A26 0.09523 -0.09523 0.000001000.00000 48 A27 0.01446 -0.01446 0.000001000.00000 49 A28 0.02961 -0.02961 0.000001000.00000 50 A29 0.05389 -0.05389 0.000001000.00000 51 A30 0.00126 -0.00126 0.000001000.00000 52 A31 0.00858 -0.00858 0.000001000.00000 53 A32 -0.00334 0.00334 0.000001000.00000 54 A33 0.00831 -0.00831 0.000001000.00000 55 A34 0.15094 -0.15094 0.000001000.00000 56 A35 -0.01000 0.01000 0.000001000.00000 57 A36 0.06355 -0.06355 0.000001000.00000 58 A37 -0.03309 0.03309 0.000001000.00000 59 A38 0.04548 -0.04548 0.000001000.00000 60 A39 -0.03994 0.03994 0.000001000.00000 61 A40 0.00526 -0.00526 0.000001000.00000 62 D1 0.00213 -0.00213 0.000001000.00000 63 D2 -0.00506 0.00506 0.000001000.00000 64 D3 -0.00931 0.00931 0.000001000.00000 65 D4 -0.01649 0.01649 0.000001000.00000 66 D5 0.07723 -0.07723 0.000001000.00000 67 D6 -0.10226 0.10226 0.000001000.00000 68 D7 -0.00330 0.00330 0.000001000.00000 69 D8 0.06582 -0.06582 0.000001000.00000 70 D9 -0.11366 0.11366 0.000001000.00000 71 D10 -0.01470 0.01470 0.000001000.00000 72 D11 0.00322 -0.00322 0.000001000.00000 73 D12 0.18781 -0.18781 0.000001000.00000 74 D13 0.03995 -0.03995 0.000001000.00000 75 D14 -0.00401 0.00401 0.000001000.00000 76 D15 0.18058 -0.18058 0.000001000.00000 77 D16 0.03272 -0.03272 0.000001000.00000 78 D17 0.02674 -0.02674 0.000001000.00000 79 D18 -0.01388 0.01388 0.000001000.00000 80 D19 -0.14710 0.14710 0.000001000.00000 81 D20 -0.18772 0.18772 0.000001000.00000 82 D21 -0.00161 0.00161 0.000001000.00000 83 D22 0.01513 -0.01513 0.000001000.00000 84 D23 0.03030 -0.03030 0.000001000.00000 85 D24 -0.06241 0.06241 0.000001000.00000 86 D25 -0.04567 0.04567 0.000001000.00000 87 D26 -0.03050 0.03050 0.000001000.00000 88 D27 0.04861 -0.04861 0.000001000.00000 89 D28 0.06535 -0.06535 0.000001000.00000 90 D29 0.08052 -0.08052 0.000001000.00000 91 D30 -0.02671 0.02671 0.000001000.00000 92 D31 -0.03653 0.03653 0.000001000.00000 93 D32 0.15699 -0.15699 0.000001000.00000 94 D33 0.14718 -0.14718 0.000001000.00000 95 D34 -0.01093 0.01093 0.000001000.00000 96 D35 0.05169 -0.05169 0.000001000.00000 97 D36 0.03333 -0.03333 0.000001000.00000 98 D37 0.00068 -0.00068 0.000001000.00000 99 D38 0.06331 -0.06331 0.000001000.00000 100 D39 0.04495 -0.04495 0.000001000.00000 101 D40 -0.07093 0.07093 0.000001000.00000 102 D41 -0.00831 0.00831 0.000001000.00000 103 D42 -0.02667 0.02667 0.000001000.00000 104 D43 -0.07006 0.07006 0.000001000.00000 105 D44 -0.01779 0.01779 0.000001000.00000 106 D45 0.05241 -0.05241 0.000001000.00000 107 D46 -0.12944 0.12944 0.000001000.00000 108 D47 0.02833 -0.02833 0.000001000.00000 109 D48 0.09323 -0.09323 0.000001000.00000 110 D49 -0.09869 0.09869 0.000001000.00000 111 D50 0.05908 -0.05908 0.000001000.00000 112 D51 -0.07893 0.07893 0.000001000.00000 113 D52 -0.06886 0.06886 0.000001000.00000 114 D53 -0.26078 0.26078 0.000001000.00000 115 D54 -0.10301 0.10301 0.000001000.00000 116 D55 0.08843 -0.08843 0.000001000.00000 117 D56 0.09849 -0.09849 0.000001000.00000 118 D57 -0.09342 0.09342 0.000001000.00000 119 D58 0.06434 -0.06434 0.000001000.00000 RFO step: Lambda0=3.778598799D-02 Lambda=-2.31234741D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.02507735 RMS(Int)= 0.00114843 Iteration 2 RMS(Cart)= 0.00078473 RMS(Int)= 0.00071932 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00071932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57149 -0.01123 0.00000 0.01095 0.01110 2.58259 R2 2.02693 0.01325 0.00000 0.00432 0.00432 2.03124 R3 2.88836 -0.02977 0.00000 -0.01808 -0.01802 2.87034 R4 2.02733 0.01343 0.00000 0.00458 0.00458 2.03191 R5 2.88206 -0.02446 0.00000 -0.02339 -0.02327 2.85879 R6 2.02794 -0.01060 0.00000 0.00412 0.00412 2.03207 R7 2.02524 -0.00800 0.00000 0.00446 0.00497 2.03022 R8 4.20276 0.01157 0.00000 0.06079 0.06145 4.26421 R9 4.24733 0.00783 0.00000 0.00981 0.00986 4.25719 R10 4.76430 0.01942 0.00000 0.04659 0.04586 4.81016 R11 4.86448 -0.00216 0.00000 -0.06221 -0.06271 4.80177 R12 2.02286 0.00972 0.00000 0.00172 0.00172 2.02458 R13 2.01808 0.00431 0.00000 -0.00313 -0.00252 2.01556 R14 4.99056 -0.02001 0.00000 0.18661 0.18622 5.17678 R15 3.59426 0.00336 0.00000 -0.02075 -0.02079 3.57347 R16 4.45615 -0.00137 0.00000 0.06341 0.06354 4.51969 R17 2.02935 -0.01166 0.00000 0.00667 0.00714 2.03648 R18 2.03618 0.01587 0.00000 0.01076 0.01123 2.04741 R19 2.88258 -0.01880 0.00000 -0.02587 -0.02618 2.85640 R20 2.01952 0.00608 0.00000 -0.00197 -0.00189 2.01763 R21 2.02364 0.01336 0.00000 0.00174 0.00174 2.02538 A1 2.07602 0.00088 0.00000 -0.01830 -0.01867 2.05736 A2 2.14271 0.00905 0.00000 0.04306 0.04378 2.18649 A3 2.06440 -0.00993 0.00000 -0.02484 -0.02522 2.03918 A4 2.07159 -0.00246 0.00000 -0.02049 -0.02087 2.05071 A5 2.12887 0.01188 0.00000 0.03009 0.03086 2.15972 A6 2.08273 -0.00943 0.00000 -0.00960 -0.00998 2.07275 A7 2.09961 -0.01545 0.00000 0.00162 0.00166 2.10127 A8 2.08761 0.00526 0.00000 -0.00689 -0.00982 2.07780 A9 2.35812 -0.02201 0.00000 -0.04880 -0.04949 2.30863 A10 2.09222 0.01073 0.00000 -0.00166 -0.00200 2.09022 A11 0.99744 0.02691 0.00000 0.00803 0.00824 1.00568 A12 1.35019 -0.00017 0.00000 -0.02310 -0.02332 1.32688 A13 2.28404 -0.01359 0.00000 0.05650 0.05693 2.34097 A14 1.45360 0.01077 0.00000 0.01125 0.01145 1.46506 A15 0.87361 0.00836 0.00000 0.02496 0.02586 0.89948 A16 1.58051 0.00484 0.00000 0.00864 0.00744 1.58794 A17 0.74395 -0.00251 0.00000 0.00141 0.00138 0.74532 A18 2.09747 0.00171 0.00000 -0.00380 -0.00605 2.09142 A19 2.07831 -0.00341 0.00000 -0.01424 -0.01773 2.06057 A20 2.00231 -0.00773 0.00000 -0.04103 -0.04183 1.96048 A21 2.09882 0.00205 0.00000 0.00074 -0.00230 2.09651 A22 1.50085 0.00119 0.00000 -0.01949 -0.01900 1.48185 A23 1.10087 0.00852 0.00000 -0.05334 -0.05366 1.04721 A24 1.85405 -0.00767 0.00000 0.06835 0.06878 1.92282 A25 1.62508 -0.01151 0.00000 0.07226 0.07279 1.69787 A26 1.12391 0.01318 0.00000 0.01792 0.01815 1.14206 A27 1.93815 -0.01162 0.00000 -0.06856 -0.06870 1.86945 A28 1.61132 0.00753 0.00000 0.03223 0.03211 1.64343 A29 1.41716 0.00973 0.00000 0.00830 0.00883 1.42599 A30 2.07490 -0.00885 0.00000 -0.01650 -0.01628 2.05861 A31 2.11043 0.00777 0.00000 0.01248 0.01161 2.12204 A32 2.09697 0.00149 0.00000 0.00324 0.00375 2.10072 A33 1.84016 -0.00283 0.00000 -0.01250 -0.01231 1.82785 A34 1.16600 0.00617 0.00000 -0.04345 -0.04438 1.12162 A35 1.62666 0.00256 0.00000 -0.01769 -0.01699 1.60967 A36 2.23230 0.00028 0.00000 -0.03707 -0.03720 2.19510 A37 1.50795 0.00073 0.00000 0.00105 0.00126 1.50921 A38 2.07130 0.00368 0.00000 -0.01977 -0.02071 2.05059 A39 2.12298 -0.00019 0.00000 0.02478 0.02431 2.14729 A40 2.08618 -0.00299 0.00000 -0.01034 -0.01144 2.07474 D1 0.00454 0.00129 0.00000 0.00433 0.00466 0.00920 D2 -3.13658 0.00225 0.00000 0.00243 0.00307 -3.13351 D3 -3.12628 0.00087 0.00000 0.01321 0.01350 -3.11278 D4 0.01578 0.00183 0.00000 0.01131 0.01191 0.02769 D5 1.55641 0.01090 0.00000 -0.01418 -0.01409 1.54232 D6 -1.49224 0.00368 0.00000 0.07177 0.07177 -1.42047 D7 0.29413 -0.00818 0.00000 -0.01289 -0.01183 0.28230 D8 -1.57448 0.01042 0.00000 -0.00539 -0.00536 -1.57985 D9 1.66006 0.00320 0.00000 0.08055 0.08050 1.74055 D10 -2.83676 -0.00866 0.00000 -0.00410 -0.00310 -2.83986 D11 -1.55612 0.00032 0.00000 0.02454 0.02401 -1.53210 D12 1.44539 0.00333 0.00000 -0.11566 -0.11531 1.33008 D13 0.19438 -0.00238 0.00000 -0.03049 -0.03057 0.16381 D14 1.58595 0.00128 0.00000 0.02263 0.02240 1.60835 D15 -1.69573 0.00429 0.00000 -0.11756 -0.11692 -1.81265 D16 -2.94674 -0.00142 0.00000 -0.03239 -0.03218 -2.97892 D17 2.43935 -0.02292 0.00000 -0.10343 -0.10253 2.33682 D18 2.69327 -0.02074 0.00000 -0.04609 -0.04631 2.64696 D19 -0.60969 -0.02870 0.00000 -0.01803 -0.01743 -0.62712 D20 -0.35578 -0.02652 0.00000 0.03931 0.03880 -0.31698 D21 1.22086 0.00469 0.00000 -0.01022 -0.01049 1.21037 D22 -3.09144 0.00168 0.00000 -0.00049 -0.00071 -3.09215 D23 -0.93327 0.00348 0.00000 -0.00201 -0.00251 -0.93578 D24 -0.55409 -0.00626 0.00000 -0.04182 -0.04168 -0.59577 D25 1.41679 -0.00927 0.00000 -0.03209 -0.03190 1.38490 D26 -2.70822 -0.00747 0.00000 -0.03362 -0.03370 -2.74192 D27 -2.97668 0.00532 0.00000 -0.05906 -0.05860 -3.03527 D28 -1.00580 0.00231 0.00000 -0.04932 -0.04881 -1.05461 D29 1.15238 0.00411 0.00000 -0.05085 -0.05062 1.10176 D30 -1.42169 0.00390 0.00000 0.05992 0.05934 -1.36235 D31 -1.82794 0.00427 0.00000 0.06761 0.06667 -1.76127 D32 1.57970 0.00688 0.00000 -0.08076 -0.08072 1.49899 D33 1.17346 0.00725 0.00000 -0.07307 -0.07339 1.10007 D34 -0.88726 -0.00063 0.00000 0.03049 0.03073 -0.85653 D35 1.12063 0.00501 0.00000 0.00864 0.00856 1.12919 D36 -3.05300 -0.00067 0.00000 0.01376 0.01397 -3.03903 D37 1.23330 0.00033 0.00000 0.00834 0.00831 1.24162 D38 -3.04200 0.00596 0.00000 -0.01351 -0.01385 -3.05585 D39 -0.93243 0.00029 0.00000 -0.00839 -0.00844 -0.94088 D40 -2.83303 -0.00201 0.00000 0.04777 0.04800 -2.78503 D41 -0.82514 0.00363 0.00000 0.02593 0.02583 -0.79931 D42 1.28442 -0.00204 0.00000 0.03105 0.03124 1.31566 D43 0.38008 -0.00212 0.00000 0.04973 0.04904 0.42912 D44 -1.85576 -0.00270 0.00000 0.03436 0.03425 -1.82151 D45 0.80786 0.00729 0.00000 0.00536 0.00521 0.81307 D46 -0.44282 0.00119 0.00000 0.06333 0.06339 -0.37943 D47 2.61909 0.00843 0.00000 -0.01478 -0.01461 2.60449 D48 1.09653 0.00456 0.00000 -0.02084 -0.02007 1.07646 D49 0.00190 -0.00144 0.00000 0.04942 0.04899 0.05089 D50 3.06381 0.00580 0.00000 -0.02869 -0.02900 3.03481 D51 -0.26243 -0.01130 0.00000 -0.03390 -0.03462 -0.29704 D52 -0.41847 -0.01141 0.00000 -0.04619 -0.04550 -0.46397 D53 -1.51310 -0.01740 0.00000 0.02407 0.02356 -1.48954 D54 1.54881 -0.01016 0.00000 -0.05404 -0.05443 1.49438 D55 2.83338 -0.00118 0.00000 -0.05453 -0.05482 2.77856 D56 2.67734 -0.00129 0.00000 -0.06682 -0.06570 2.61164 D57 1.58270 -0.00728 0.00000 0.00344 0.00336 1.58607 D58 -1.63857 -0.00004 0.00000 -0.07467 -0.07463 -1.71320 Item Value Threshold Converged? Maximum Force 0.029772 0.000450 NO RMS Force 0.010023 0.000300 NO Maximum Displacement 0.101564 0.001800 NO RMS Displacement 0.025273 0.001200 NO Predicted change in Energy=-3.138388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142291 0.657122 1.493383 2 6 0 -0.156549 -0.676250 1.516604 3 1 0 0.233958 1.168117 2.434587 4 1 0 -0.291973 -1.137988 2.478169 5 6 0 0.334178 1.491368 0.238664 6 1 0 -0.506530 1.971587 -0.229223 7 1 0 1.281106 1.461408 -0.267936 8 6 0 -0.306241 -1.525636 0.273735 9 1 0 -1.257790 -1.593630 -0.213858 10 1 0 0.579880 -1.827564 -0.237379 11 6 0 -0.214123 1.133386 -1.920762 12 1 0 -1.054568 1.296672 -1.266281 13 1 0 0.158872 1.977415 -2.488510 14 1 0 1.253649 -0.397289 -1.274792 15 6 0 0.486076 -0.204334 -1.991414 16 1 0 0.155612 -1.004040 -2.623862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366648 0.000000 3 H 1.074887 2.096873 0.000000 4 H 2.093038 1.075243 2.365718 0.000000 5 C 1.518916 2.563691 2.221849 3.510122 0.000000 6 H 2.261893 3.190837 2.879196 4.128615 1.075323 7 H 2.246335 3.133850 2.913103 4.095428 1.074344 8 C 2.540306 1.512808 3.495340 2.238303 3.084425 9 H 3.152901 2.246957 4.106923 2.896104 3.500907 10 H 3.059524 2.223580 4.029041 2.934253 3.361888 11 C 3.465580 3.885046 4.378475 4.951342 2.256525 12 H 3.075263 3.527508 3.920874 4.531007 2.057032 13 H 4.195107 4.814807 4.989738 5.880212 2.775689 14 H 3.163810 3.139804 4.153283 4.125809 2.589015 15 C 3.606120 3.597480 4.640761 4.631872 2.805659 16 H 4.439746 4.165135 5.505661 5.123377 3.801710 6 7 8 9 10 6 H 0.000000 7 H 1.859416 0.000000 8 C 3.538877 3.425713 0.000000 9 H 3.643542 3.972679 1.071361 0.000000 10 H 3.951443 3.363033 1.066587 1.852650 0.000000 11 C 1.910337 2.252808 3.448869 3.382215 3.497348 12 H 1.353272 2.545428 3.301070 3.082652 3.672998 13 H 2.355244 2.540988 4.485275 4.464677 4.441026 14 H 3.130978 2.114064 2.470700 2.977270 1.890999 15 C 2.970727 2.525300 2.739435 2.851477 2.391718 16 H 3.876479 3.591039 2.980174 2.855423 2.559980 11 12 13 14 15 11 C 0.000000 12 H 1.077661 0.000000 13 H 1.083443 1.851942 0.000000 14 H 2.216889 2.863117 2.882858 0.000000 15 C 1.511544 2.269894 2.261459 1.067682 0.000000 16 H 2.280273 2.932718 2.984528 1.842233 1.071787 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 -1.394388 -0.971495 -0.102796 2 6 0 -1.829457 0.312462 0.070103 3 1 0 -2.134717 -1.747004 -0.179484 4 1 0 -2.890997 0.473318 0.128467 5 6 0 0.060310 -1.402882 -0.172564 6 1 0 0.597154 -1.653313 0.724878 7 1 0 0.592143 -1.296236 -1.099923 8 6 0 -0.905280 1.504764 0.183678 9 1 0 -0.518695 1.790074 1.141262 10 1 0 -0.453361 1.876065 -0.708238 11 6 0 1.979311 -0.371460 0.415232 12 1 0 1.352479 -0.657564 1.243833 13 1 0 2.793116 -1.032526 0.142171 14 1 0 1.000037 0.775191 -1.209825 15 6 0 1.693413 0.866819 -0.403116 16 1 0 2.039390 1.842747 -0.126363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7824673 2.5852014 1.8187549 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.7276765461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.002641 0.002160 -0.006606 Ang= 0.85 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.295932524 A.U. after 18 cycles NFock= 18 Conv=0.39D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 **** Warning!!: The smallest alpha delta epsilon is 0.96804927D-01 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.02D+02 1.96D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.33D+02 3.83D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+00 2.89D-01. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.25D-03 6.79D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.40D-06 1.42D-04. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.19D-10 4.05D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.23D-13 7.51D-08. 1 vectors produced by pass 7 Test12= 3.92D-15 1.96D-09 XBig12= 2.70D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 267 with 51 vectors. Isotropic polarizability for W= 0.000000 83.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.010256221 -0.030205291 -0.041535402 2 6 0.005225849 0.019627312 -0.034549135 3 1 0.000562102 0.009441919 0.008425606 4 1 -0.001278635 -0.007816026 0.009408707 5 6 -0.000673022 -0.010254738 0.003758440 6 1 0.013922671 0.041182165 0.037471703 7 1 0.011147508 0.021893427 0.008249381 8 6 0.009989013 0.041495825 0.004464317 9 1 -0.008805704 -0.010603153 -0.002585853 10 1 0.005451332 -0.022606212 0.000833424 11 6 0.019551545 -0.048153970 0.030763554 12 1 -0.027771014 -0.015739389 -0.041521134 13 1 0.004609786 0.006784536 0.004669819 14 1 0.021196483 -0.001220818 -0.010005683 15 6 -0.041189196 0.014640314 0.031436582 16 1 -0.001682496 -0.008465901 -0.009284326 ------------------------------------------------------------------- Cartesian Forces: Max 0.048153970 RMS 0.021122621 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025039338 RMS 0.008888710 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01119 -0.00935 -0.00896 -0.00459 -0.00095 Eigenvalues --- 0.00119 0.00261 0.00283 0.00548 0.00757 Eigenvalues --- 0.00868 0.01082 0.01236 0.01787 0.02383 Eigenvalues --- 0.02970 0.03411 0.03503 0.03728 0.04136 Eigenvalues --- 0.04459 0.04955 0.05216 0.05929 0.08767 Eigenvalues --- 0.10452 0.10938 0.13572 0.22142 0.24565 Eigenvalues --- 0.26540 0.29308 0.31405 0.33858 0.35281 Eigenvalues --- 0.35954 0.38091 0.38333 0.38450 0.39345 Eigenvalues --- 0.39927 0.492891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D54 D15 R11 1 0.28449 -0.27660 0.24728 0.24522 0.22343 D12 R10 D52 A24 D19 1 0.22306 -0.18253 0.17603 -0.17439 0.16263 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.03911 0.03911 -0.04050 -0.00935 2 R2 0.00382 -0.00382 -0.00600 -0.01119 3 R3 0.00332 -0.00332 -0.00052 -0.00896 4 R4 0.00376 -0.00376 0.00502 -0.00459 5 R5 -0.00221 0.00221 0.00126 -0.00095 6 R6 0.00633 -0.00633 -0.00079 0.00119 7 R7 -0.02402 0.02402 0.00010 0.00261 8 R8 -0.35206 0.35206 0.00077 0.00283 9 R9 -0.10513 0.10513 -0.00070 0.00548 10 R10 0.08596 -0.08596 0.00082 0.00757 11 R11 -0.12935 0.12935 0.00096 0.00868 12 R12 0.00786 -0.00786 -0.00157 0.01082 13 R13 0.02081 -0.02081 0.00072 0.01236 14 R14 -0.45704 0.45704 -0.00024 0.01787 15 R15 0.07413 -0.07413 0.00455 0.02383 16 R16 -0.17460 0.17460 -0.00435 0.02970 17 R17 -0.01005 0.01005 0.00100 0.03411 18 R18 -0.00505 0.00505 0.00543 0.03503 19 R19 0.02445 -0.02445 -0.00815 0.03728 20 R20 0.02574 -0.02574 0.00418 0.04136 21 R21 0.00666 -0.00666 0.00289 0.04459 22 A1 0.00371 -0.00371 0.00743 0.04955 23 A2 -0.00056 0.00056 -0.00355 0.05216 24 A3 -0.00296 0.00296 -0.00818 0.05929 25 A4 0.00822 -0.00822 0.02789 0.08767 26 A5 -0.00564 0.00564 0.00413 0.10452 27 A6 -0.00259 0.00259 -0.00497 0.10938 28 A7 -0.01626 0.01626 -0.00550 0.13572 29 A8 -0.02402 0.02402 -0.00880 0.22142 30 A9 -0.04424 0.04424 -0.01120 0.24565 31 A10 0.06730 -0.06730 -0.01280 0.26540 32 A11 0.06956 -0.06956 -0.00947 0.29308 33 A12 0.10774 -0.10774 -0.00035 0.31405 34 A13 -0.16080 0.16080 -0.00429 0.33858 35 A14 -0.08351 0.08351 0.00145 0.35281 36 A15 -0.11253 0.11253 0.00177 0.35954 37 A16 -0.08984 0.08984 -0.01228 0.38091 38 A17 0.00197 -0.00197 -0.00131 0.38333 39 A18 0.00299 -0.00299 -0.00087 0.38450 40 A19 0.02749 -0.02749 0.00541 0.39345 41 A20 -0.00469 0.00469 0.00485 0.39927 42 A21 0.01539 -0.01539 -0.00615 0.49289 43 A22 0.02902 -0.02902 0.000001000.00000 44 A23 0.12485 -0.12485 0.000001000.00000 45 A24 -0.13224 0.13224 0.000001000.00000 46 A25 -0.17553 0.17553 0.000001000.00000 47 A26 0.08527 -0.08527 0.000001000.00000 48 A27 0.02133 -0.02133 0.000001000.00000 49 A28 0.02547 -0.02547 0.000001000.00000 50 A29 0.04770 -0.04770 0.000001000.00000 51 A30 0.00610 -0.00610 0.000001000.00000 52 A31 0.00503 -0.00503 0.000001000.00000 53 A32 -0.00240 0.00240 0.000001000.00000 54 A33 0.00687 -0.00687 0.000001000.00000 55 A34 0.15533 -0.15533 0.000001000.00000 56 A35 -0.01589 0.01589 0.000001000.00000 57 A36 0.06557 -0.06557 0.000001000.00000 58 A37 -0.03901 0.03901 0.000001000.00000 59 A38 0.05163 -0.05163 0.000001000.00000 60 A39 -0.04143 0.04143 0.000001000.00000 61 A40 0.00990 -0.00990 0.000001000.00000 62 D1 0.00097 -0.00097 0.000001000.00000 63 D2 -0.00656 0.00656 0.000001000.00000 64 D3 -0.01095 0.01095 0.000001000.00000 65 D4 -0.01849 0.01849 0.000001000.00000 66 D5 0.06759 -0.06759 0.000001000.00000 67 D6 -0.11141 0.11141 0.000001000.00000 68 D7 -0.00228 0.00228 0.000001000.00000 69 D8 0.05571 -0.05571 0.000001000.00000 70 D9 -0.12329 0.12329 0.000001000.00000 71 D10 -0.01416 0.01416 0.000001000.00000 72 D11 0.00939 -0.00939 0.000001000.00000 73 D12 0.19240 -0.19240 0.000001000.00000 74 D13 0.04419 -0.04419 0.000001000.00000 75 D14 0.00177 -0.00177 0.000001000.00000 76 D15 0.18478 -0.18478 0.000001000.00000 77 D16 0.03658 -0.03658 0.000001000.00000 78 D17 0.03412 -0.03412 0.000001000.00000 79 D18 -0.00686 0.00686 0.000001000.00000 80 D19 -0.13508 0.13508 0.000001000.00000 81 D20 -0.17607 0.17607 0.000001000.00000 82 D21 0.00038 -0.00038 0.000001000.00000 83 D22 0.01105 -0.01105 0.000001000.00000 84 D23 0.02531 -0.02531 0.000001000.00000 85 D24 -0.05019 0.05019 0.000001000.00000 86 D25 -0.03952 0.03952 0.000001000.00000 87 D26 -0.02527 0.02527 0.000001000.00000 88 D27 0.05587 -0.05587 0.000001000.00000 89 D28 0.06654 -0.06654 0.000001000.00000 90 D29 0.08080 -0.08080 0.000001000.00000 91 D30 -0.02178 0.02178 0.000001000.00000 92 D31 -0.03477 0.03477 0.000001000.00000 93 D32 0.15974 -0.15974 0.000001000.00000 94 D33 0.14675 -0.14675 0.000001000.00000 95 D34 -0.01683 0.01683 0.000001000.00000 96 D35 0.04943 -0.04943 0.000001000.00000 97 D36 0.03102 -0.03102 0.000001000.00000 98 D37 -0.00192 0.00192 0.000001000.00000 99 D38 0.06433 -0.06433 0.000001000.00000 100 D39 0.04593 -0.04593 0.000001000.00000 101 D40 -0.07912 0.07912 0.000001000.00000 102 D41 -0.01287 0.01287 0.000001000.00000 103 D42 -0.03127 0.03127 0.000001000.00000 104 D43 -0.07640 0.07640 0.000001000.00000 105 D44 -0.02004 0.02004 0.000001000.00000 106 D45 0.05205 -0.05205 0.000001000.00000 107 D46 -0.13050 0.13050 0.000001000.00000 108 D47 0.01975 -0.01975 0.000001000.00000 109 D48 0.09330 -0.09330 0.000001000.00000 110 D49 -0.09669 0.09669 0.000001000.00000 111 D50 0.05356 -0.05356 0.000001000.00000 112 D51 -0.06530 0.06530 0.000001000.00000 113 D52 -0.05786 0.05786 0.000001000.00000 114 D53 -0.24785 0.24785 0.000001000.00000 115 D54 -0.09759 0.09759 0.000001000.00000 116 D55 0.09387 -0.09387 0.000001000.00000 117 D56 0.10131 -0.10131 0.000001000.00000 118 D57 -0.08868 0.08868 0.000001000.00000 119 D58 0.06158 -0.06158 0.000001000.00000 RFO step: Lambda0=3.609351680D-02 Lambda=-2.05228099D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.02748732 RMS(Int)= 0.00122048 Iteration 2 RMS(Cart)= 0.00081045 RMS(Int)= 0.00062451 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00062451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58259 -0.01481 0.00000 0.01301 0.01307 2.59566 R2 2.03124 0.01191 0.00000 0.00377 0.00377 2.03501 R3 2.87034 -0.02443 0.00000 -0.01922 -0.01917 2.85116 R4 2.03191 0.01193 0.00000 0.00402 0.00402 2.03594 R5 2.85879 -0.02060 0.00000 -0.02129 -0.02126 2.83754 R6 2.03207 -0.00881 0.00000 0.00295 0.00295 2.03501 R7 2.03022 -0.00707 0.00000 0.00625 0.00661 2.03682 R8 4.26421 0.00771 0.00000 0.08765 0.08812 4.35234 R9 4.25719 0.00577 0.00000 0.01564 0.01586 4.27305 R10 4.81016 0.01698 0.00000 0.05366 0.05305 4.86321 R11 4.80177 -0.00363 0.00000 -0.05027 -0.05070 4.75108 R12 2.02458 0.00969 0.00000 0.00219 0.00219 2.02677 R13 2.01556 0.00623 0.00000 -0.00267 -0.00181 2.01374 R14 5.17678 -0.01812 0.00000 0.17986 0.17913 5.35592 R15 3.57347 0.00232 0.00000 -0.00260 -0.00211 3.57136 R16 4.51969 -0.00230 0.00000 0.05454 0.05459 4.57428 R17 2.03648 -0.01103 0.00000 0.00627 0.00665 2.04313 R18 2.04741 0.01234 0.00000 0.00913 0.00950 2.05692 R19 2.85640 -0.01542 0.00000 -0.02779 -0.02802 2.82838 R20 2.01763 0.00741 0.00000 -0.00193 -0.00184 2.01578 R21 2.02538 0.01232 0.00000 0.00177 0.00177 2.02716 A1 2.05736 -0.00014 0.00000 -0.01725 -0.01753 2.03983 A2 2.18649 0.00873 0.00000 0.03578 0.03630 2.22279 A3 2.03918 -0.00858 0.00000 -0.01872 -0.01902 2.02016 A4 2.05071 -0.00225 0.00000 -0.01940 -0.01965 2.03107 A5 2.15972 0.01036 0.00000 0.02760 0.02808 2.18780 A6 2.07275 -0.00811 0.00000 -0.00821 -0.00845 2.06429 A7 2.10127 -0.01240 0.00000 -0.00053 -0.00061 2.10065 A8 2.07780 0.00301 0.00000 -0.00541 -0.00800 2.06980 A9 2.30863 -0.01896 0.00000 -0.03756 -0.03820 2.27043 A10 2.09022 0.01047 0.00000 -0.00724 -0.00772 2.08250 A11 1.00568 0.02383 0.00000 0.00545 0.00548 1.01117 A12 1.32688 0.00030 0.00000 -0.03219 -0.03214 1.29474 A13 2.34097 -0.01206 0.00000 0.07427 0.07461 2.41558 A14 1.46506 0.00803 0.00000 0.01647 0.01698 1.48204 A15 0.89948 0.00679 0.00000 0.03853 0.03915 0.93862 A16 1.58794 0.00331 0.00000 0.01738 0.01628 1.60422 A17 0.74532 -0.00245 0.00000 -0.00094 -0.00095 0.74437 A18 2.09142 0.00104 0.00000 -0.01006 -0.01143 2.07999 A19 2.06057 -0.00270 0.00000 -0.01577 -0.01870 2.04187 A20 1.96048 -0.00694 0.00000 -0.03389 -0.03454 1.92594 A21 2.09651 0.00236 0.00000 -0.00430 -0.00668 2.08983 A22 1.48185 0.00130 0.00000 -0.00910 -0.00888 1.47297 A23 1.04721 0.00761 0.00000 -0.05587 -0.05617 0.99104 A24 1.92282 -0.00675 0.00000 0.07892 0.07938 2.00221 A25 1.69787 -0.01095 0.00000 0.07499 0.07551 1.77338 A26 1.14206 0.01209 0.00000 0.02251 0.02273 1.16479 A27 1.86945 -0.00941 0.00000 -0.06198 -0.06219 1.80726 A28 1.64343 0.00634 0.00000 0.01976 0.01965 1.66308 A29 1.42599 0.00809 0.00000 -0.00104 -0.00032 1.42567 A30 2.05861 -0.00684 0.00000 -0.01517 -0.01475 2.04386 A31 2.12204 0.00652 0.00000 0.01208 0.01121 2.13325 A32 2.10072 0.00091 0.00000 0.00182 0.00208 2.10280 A33 1.82785 -0.00350 0.00000 -0.00134 -0.00128 1.82657 A34 1.12162 0.00682 0.00000 -0.02765 -0.02841 1.09320 A35 1.60967 0.00288 0.00000 -0.02495 -0.02425 1.58542 A36 2.19510 0.00002 0.00000 -0.02737 -0.02763 2.16746 A37 1.50921 0.00128 0.00000 -0.00348 -0.00345 1.50576 A38 2.05059 0.00441 0.00000 -0.01608 -0.01624 2.03435 A39 2.14729 -0.00128 0.00000 0.02174 0.02139 2.16869 A40 2.07474 -0.00217 0.00000 -0.01311 -0.01386 2.06088 D1 0.00920 0.00154 0.00000 0.00437 0.00465 0.01386 D2 -3.13351 0.00217 0.00000 -0.00266 -0.00196 -3.13547 D3 -3.11278 0.00144 0.00000 0.01687 0.01691 -3.09586 D4 0.02769 0.00208 0.00000 0.00984 0.01030 0.03799 D5 1.54232 0.01066 0.00000 -0.00037 0.00001 1.54233 D6 -1.42047 0.00267 0.00000 0.08429 0.08462 -1.33585 D7 0.28230 -0.00681 0.00000 0.00463 0.00564 0.28795 D8 -1.57985 0.01049 0.00000 0.01201 0.01214 -1.56770 D9 1.74055 0.00249 0.00000 0.09667 0.09675 1.83731 D10 -2.83986 -0.00699 0.00000 0.01701 0.01778 -2.82208 D11 -1.53210 0.00047 0.00000 -0.00078 -0.00146 -1.53356 D12 1.33008 0.00363 0.00000 -0.12002 -0.11986 1.21022 D13 0.16381 -0.00176 0.00000 -0.03839 -0.03871 0.12510 D14 1.60835 0.00112 0.00000 -0.00790 -0.00819 1.60016 D15 -1.81265 0.00427 0.00000 -0.12714 -0.12659 -1.93924 D16 -2.97892 -0.00111 0.00000 -0.04551 -0.04544 -3.02436 D17 2.33682 -0.01948 0.00000 -0.08754 -0.08631 2.25052 D18 2.64696 -0.01802 0.00000 -0.03872 -0.03875 2.60821 D19 -0.62712 -0.02504 0.00000 -0.00413 -0.00334 -0.63045 D20 -0.31698 -0.02358 0.00000 0.04470 0.04422 -0.27276 D21 1.21037 0.00362 0.00000 -0.00858 -0.00865 1.20172 D22 -3.09215 0.00113 0.00000 0.00030 0.00015 -3.09201 D23 -0.93578 0.00202 0.00000 -0.00754 -0.00748 -0.94326 D24 -0.59577 -0.00566 0.00000 -0.02840 -0.02833 -0.62410 D25 1.38490 -0.00816 0.00000 -0.01953 -0.01954 1.36536 D26 -2.74192 -0.00727 0.00000 -0.02736 -0.02716 -2.76908 D27 -3.03527 0.00459 0.00000 -0.05143 -0.05111 -3.08639 D28 -1.05461 0.00209 0.00000 -0.04255 -0.04232 -1.09693 D29 1.10176 0.00298 0.00000 -0.05039 -0.04994 1.05182 D30 -1.36235 0.00385 0.00000 0.05061 0.05028 -1.31207 D31 -1.76127 0.00396 0.00000 0.05824 0.05715 -1.70412 D32 1.49899 0.00679 0.00000 -0.06995 -0.06962 1.42937 D33 1.10007 0.00690 0.00000 -0.06232 -0.06275 1.03731 D34 -0.85653 -0.00092 0.00000 0.03860 0.03885 -0.81768 D35 1.12919 0.00594 0.00000 0.01919 0.01919 1.14838 D36 -3.03903 0.00024 0.00000 0.02457 0.02479 -3.01424 D37 1.24162 -0.00018 0.00000 0.01918 0.01903 1.26065 D38 -3.05585 0.00668 0.00000 -0.00023 -0.00063 -3.05648 D39 -0.94088 0.00098 0.00000 0.00515 0.00497 -0.93591 D40 -2.78503 -0.00265 0.00000 0.05390 0.05416 -2.73087 D41 -0.79931 0.00421 0.00000 0.03449 0.03450 -0.76481 D42 1.31566 -0.00149 0.00000 0.03987 0.04009 1.35576 D43 0.42912 -0.00283 0.00000 0.05735 0.05674 0.48586 D44 -1.82151 -0.00226 0.00000 0.04522 0.04509 -1.77642 D45 0.81307 0.00615 0.00000 -0.00469 -0.00495 0.80812 D46 -0.37943 -0.00029 0.00000 0.02839 0.02874 -0.35069 D47 2.60449 0.00672 0.00000 -0.02814 -0.02791 2.57657 D48 1.07646 0.00397 0.00000 -0.03366 -0.03286 1.04361 D49 0.05089 -0.00233 0.00000 0.01279 0.01263 0.06352 D50 3.03481 0.00468 0.00000 -0.04375 -0.04403 2.99078 D51 -0.29704 -0.01096 0.00000 -0.04174 -0.04260 -0.33964 D52 -0.46397 -0.01110 0.00000 -0.05510 -0.05439 -0.51836 D53 -1.48954 -0.01740 0.00000 -0.00866 -0.00891 -1.49845 D54 1.49438 -0.01039 0.00000 -0.06519 -0.06557 1.42881 D55 2.77856 -0.00066 0.00000 -0.06553 -0.06602 2.71254 D56 2.61164 -0.00081 0.00000 -0.07890 -0.07782 2.53382 D57 1.58607 -0.00711 0.00000 -0.03245 -0.03234 1.55373 D58 -1.71320 -0.00010 0.00000 -0.08899 -0.08899 -1.80219 Item Value Threshold Converged? Maximum Force 0.025039 0.000450 NO RMS Force 0.008889 0.000300 NO Maximum Displacement 0.113247 0.001800 NO RMS Displacement 0.027537 0.001200 NO Predicted change in Energy=-1.689744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142155 0.654489 1.481115 2 6 0 -0.160731 -0.684835 1.515074 3 1 0 0.211974 1.161941 2.428368 4 1 0 -0.316993 -1.115567 2.490156 5 6 0 0.353604 1.514591 0.259681 6 1 0 -0.480575 2.008480 -0.209249 7 1 0 1.286065 1.431545 -0.274510 8 6 0 -0.297168 -1.575443 0.313873 9 1 0 -1.249295 -1.653558 -0.173623 10 1 0 0.593573 -1.797352 -0.227329 11 6 0 -0.214577 1.132924 -1.939418 12 1 0 -1.070799 1.290563 -1.298342 13 1 0 0.182076 2.002708 -2.459913 14 1 0 1.235153 -0.384821 -1.306578 15 6 0 0.479243 -0.189919 -2.033543 16 1 0 0.144142 -1.005401 -2.644636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373566 0.000000 3 H 1.076880 2.093704 0.000000 4 H 2.088559 1.077372 2.338945 0.000000 5 C 1.508770 2.584188 2.201732 3.513182 0.000000 6 H 2.253534 3.213960 2.855395 4.131975 1.076883 7 H 2.234853 3.126483 2.920943 4.086680 1.077841 8 C 2.555006 1.501559 3.496224 2.224429 3.158283 9 H 3.162495 2.230492 4.102767 2.873037 3.576899 10 H 3.022265 2.200599 3.994466 2.945960 3.356148 11 C 3.472205 3.903930 4.388661 4.968634 2.303158 12 H 3.098585 3.556084 3.943402 4.550868 2.122863 13 H 4.165452 4.810502 4.960149 5.871617 2.768370 14 H 3.169550 3.162313 4.170035 4.166333 2.614968 15 C 3.630355 3.639669 4.669861 4.685580 2.860072 16 H 4.447141 4.183168 5.517005 5.156633 3.850882 6 7 8 9 10 6 H 0.000000 7 H 1.859605 0.000000 8 C 3.626541 3.448883 0.000000 9 H 3.742022 3.994507 1.072521 0.000000 10 H 3.954552 3.302657 1.065628 1.849249 0.000000 11 C 1.957253 2.261199 3.524116 3.457334 3.488678 12 H 1.431744 2.573502 3.378126 3.156692 3.667755 13 H 2.346194 2.514161 4.552662 4.543592 4.426536 14 H 3.142569 2.089722 2.528132 3.010941 1.889881 15 C 3.013678 2.524738 2.834228 2.930765 2.420603 16 H 3.924902 3.586110 3.045074 2.909927 2.583128 11 12 13 14 15 11 C 0.000000 12 H 1.081178 0.000000 13 H 1.088473 1.850971 0.000000 14 H 2.192202 2.850332 2.852971 0.000000 15 C 1.496716 2.266049 2.253378 1.066707 0.000000 16 H 2.280009 2.925754 3.014014 1.834618 1.072724 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 -1.372373 -0.984954 -0.098708 2 6 0 -1.835332 0.297003 0.071404 3 1 0 -2.111469 -1.766326 -0.152242 4 1 0 -2.903445 0.413502 0.150726 5 6 0 0.065073 -1.435618 -0.182591 6 1 0 0.609041 -1.689145 0.711557 7 1 0 0.606049 -1.266304 -1.099334 8 6 0 -0.977055 1.525685 0.162955 9 1 0 -0.598684 1.829043 1.119569 10 1 0 -0.474735 1.832037 -0.725519 11 6 0 1.999783 -0.342538 0.422895 12 1 0 1.385081 -0.621989 1.267284 13 1 0 2.786424 -1.035943 0.131074 14 1 0 1.024759 0.779093 -1.188633 15 6 0 1.726855 0.882686 -0.392270 16 1 0 2.035269 1.872443 -0.116589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6868270 2.5386572 1.7804010 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.5886985283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.97D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.002116 0.001723 -0.005902 Ang= 0.75 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 9 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.297727526 A.U. after 18 cycles NFock= 18 Conv=0.46D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 **** Warning!!: The smallest alpha delta epsilon is 0.87482284D-01 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+03 2.69D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.20D+02 3.98D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.69D+00 3.26D-01. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.15D-03 8.23D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.94D-06 2.02D-04. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-09 4.55D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.55D-13 9.85D-08. 1 vectors produced by pass 7 Test12= 3.92D-15 1.96D-09 XBig12= 3.36D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 268 with 51 vectors. Isotropic polarizability for W= 0.000000 86.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.010093817 -0.028722994 -0.035586055 2 6 0.006352579 0.020303534 -0.029758236 3 1 -0.001010522 0.008120727 0.007776259 4 1 -0.002228363 -0.006177302 0.008497241 5 6 -0.000637849 -0.015827878 -0.001780911 6 1 0.012916094 0.037385320 0.031716868 7 1 0.009524287 0.020282587 0.007270442 8 6 0.007319432 0.041142949 0.006414468 9 1 -0.008545874 -0.011621830 -0.002561596 10 1 0.007875811 -0.020256715 -0.002989836 11 6 0.016906713 -0.036483062 0.031174295 12 1 -0.025821917 -0.014010659 -0.039173723 13 1 0.004483781 0.003859118 0.007520238 14 1 0.024376048 -0.001975533 -0.010248496 15 6 -0.036461217 0.011709621 0.028668125 16 1 -0.004955186 -0.007727883 -0.006939084 ------------------------------------------------------------------- Cartesian Forces: Max 0.041142949 RMS 0.019278082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021308561 RMS 0.007929885 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.01157 -0.00869 -0.00622 -0.00462 0.00047 Eigenvalues --- 0.00193 0.00234 0.00264 0.00453 0.00693 Eigenvalues --- 0.00800 0.01057 0.01198 0.01771 0.02417 Eigenvalues --- 0.02948 0.03302 0.03548 0.03944 0.04108 Eigenvalues --- 0.04511 0.05015 0.05175 0.05829 0.07649 Eigenvalues --- 0.10431 0.11062 0.13304 0.23364 0.25658 Eigenvalues --- 0.27512 0.28948 0.30896 0.33298 0.34752 Eigenvalues --- 0.35869 0.37699 0.37924 0.38198 0.39172 Eigenvalues --- 0.39622 0.474791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D54 D53 D58 D57 D15 1 0.29194 0.28707 0.26586 0.26099 0.22418 R11 D12 D52 A24 D50 1 0.20809 0.17106 0.16946 -0.16731 0.16049 QST in optimization variable space. Eigenvectors 1 and 3 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.04138 0.04138 -0.03728 -0.00622 2 R2 0.00326 -0.00326 -0.00381 -0.00869 3 R3 0.00454 -0.00454 -0.00742 -0.01157 4 R4 0.00317 -0.00317 0.00382 -0.00462 5 R5 -0.00010 0.00010 0.00164 0.00047 6 R6 0.00570 -0.00570 -0.00037 0.00193 7 R7 -0.02504 0.02504 -0.00045 0.00234 8 R8 -0.35951 0.35951 0.00111 0.00264 9 R9 -0.11035 0.11035 -0.00047 0.00453 10 R10 0.06804 -0.06804 0.00176 0.00693 11 R11 -0.12846 0.12846 0.00073 0.00800 12 R12 0.00716 -0.00716 -0.00117 0.01057 13 R13 0.02180 -0.02180 0.00053 0.01198 14 R14 -0.46073 0.46073 -0.00032 0.01771 15 R15 0.06135 -0.06135 0.00255 0.02417 16 R16 -0.18525 0.18525 -0.00282 0.02948 17 R17 -0.01044 0.01044 -0.00308 0.03302 18 R18 -0.00865 0.00865 -0.00087 0.03548 19 R19 0.02775 -0.02775 0.00764 0.03944 20 R20 0.02874 -0.02874 0.00535 0.04108 21 R21 0.00610 -0.00610 0.00519 0.04511 22 A1 0.00545 -0.00545 0.00560 0.05015 23 A2 -0.00423 0.00423 0.00292 0.05175 24 A3 -0.00091 0.00091 -0.00679 0.05829 25 A4 0.00991 -0.00991 0.02459 0.07649 26 A5 -0.00844 0.00844 0.00300 0.10431 27 A6 -0.00151 0.00151 -0.00360 0.11062 28 A7 -0.01127 0.01127 -0.00401 0.13304 29 A8 -0.01714 0.01714 -0.00812 0.23364 30 A9 -0.03795 0.03795 -0.01018 0.25658 31 A10 0.06725 -0.06725 -0.01003 0.27512 32 A11 0.05938 -0.05938 -0.00760 0.28948 33 A12 0.10727 -0.10727 -0.00058 0.30896 34 A13 -0.16645 0.16645 -0.00272 0.33298 35 A14 -0.08595 0.08595 0.00273 0.34752 36 A15 -0.11646 0.11646 0.00220 0.35869 37 A16 -0.08874 0.08874 0.00871 0.37699 38 A17 0.00227 -0.00227 0.00312 0.37924 39 A18 0.00853 -0.00853 -0.00416 0.38198 40 A19 0.03580 -0.03580 0.00526 0.39172 41 A20 -0.00182 0.00182 0.00483 0.39622 42 A21 0.02061 -0.02061 -0.00776 0.47479 43 A22 0.02266 -0.02266 0.000001000.00000 44 A23 0.12547 -0.12547 0.000001000.00000 45 A24 -0.13670 0.13670 0.000001000.00000 46 A25 -0.17834 0.17834 0.000001000.00000 47 A26 0.07556 -0.07556 0.000001000.00000 48 A27 0.02668 -0.02668 0.000001000.00000 49 A28 0.02261 -0.02261 0.000001000.00000 50 A29 0.04215 -0.04215 0.000001000.00000 51 A30 0.00928 -0.00928 0.000001000.00000 52 A31 0.00279 -0.00279 0.000001000.00000 53 A32 -0.00102 0.00102 0.000001000.00000 54 A33 0.00443 -0.00443 0.000001000.00000 55 A34 0.15725 -0.15725 0.000001000.00000 56 A35 -0.02113 0.02113 0.000001000.00000 57 A36 0.06620 -0.06620 0.000001000.00000 58 A37 -0.04351 0.04351 0.000001000.00000 59 A38 0.05493 -0.05493 0.000001000.00000 60 A39 -0.04321 0.04321 0.000001000.00000 61 A40 0.01343 -0.01343 0.000001000.00000 62 D1 -0.00033 0.00033 0.000001000.00000 63 D2 -0.00794 0.00794 0.000001000.00000 64 D3 -0.01280 0.01280 0.000001000.00000 65 D4 -0.02041 0.02041 0.000001000.00000 66 D5 0.05606 -0.05606 0.000001000.00000 67 D6 -0.11989 0.11989 0.000001000.00000 68 D7 -0.00339 0.00339 0.000001000.00000 69 D8 0.04361 -0.04361 0.000001000.00000 70 D9 -0.13234 0.13234 0.000001000.00000 71 D10 -0.01584 0.01584 0.000001000.00000 72 D11 0.01826 -0.01826 0.000001000.00000 73 D12 0.19518 -0.19518 0.000001000.00000 74 D13 0.04843 -0.04843 0.000001000.00000 75 D14 0.01057 -0.01057 0.000001000.00000 76 D15 0.18749 -0.18749 0.000001000.00000 77 D16 0.04073 -0.04073 0.000001000.00000 78 D17 0.03788 -0.03788 0.000001000.00000 79 D18 -0.00244 0.00244 0.000001000.00000 80 D19 -0.12428 0.12428 0.000001000.00000 81 D20 -0.16460 0.16460 0.000001000.00000 82 D21 0.00091 -0.00091 0.000001000.00000 83 D22 0.00681 -0.00681 0.000001000.00000 84 D23 0.02074 -0.02074 0.000001000.00000 85 D24 -0.04178 0.04178 0.000001000.00000 86 D25 -0.03588 0.03588 0.000001000.00000 87 D26 -0.02194 0.02194 0.000001000.00000 88 D27 0.06119 -0.06119 0.000001000.00000 89 D28 0.06709 -0.06709 0.000001000.00000 90 D29 0.08102 -0.08102 0.000001000.00000 91 D30 -0.01611 0.01611 0.000001000.00000 92 D31 -0.02994 0.02994 0.000001000.00000 93 D32 0.15901 -0.15901 0.000001000.00000 94 D33 0.14518 -0.14518 0.000001000.00000 95 D34 -0.02342 0.02342 0.000001000.00000 96 D35 0.04715 -0.04715 0.000001000.00000 97 D36 0.02826 -0.02826 0.000001000.00000 98 D37 -0.00608 0.00608 0.000001000.00000 99 D38 0.06449 -0.06449 0.000001000.00000 100 D39 0.04560 -0.04560 0.000001000.00000 101 D40 -0.08774 0.08774 0.000001000.00000 102 D41 -0.01717 0.01717 0.000001000.00000 103 D42 -0.03606 0.03606 0.000001000.00000 104 D43 -0.08326 0.08326 0.000001000.00000 105 D44 -0.02270 0.02270 0.000001000.00000 106 D45 0.05304 -0.05304 0.000001000.00000 107 D46 -0.12866 0.12866 0.000001000.00000 108 D47 0.01198 -0.01198 0.000001000.00000 109 D48 0.09414 -0.09414 0.000001000.00000 110 D49 -0.09172 0.09172 0.000001000.00000 111 D50 0.04893 -0.04893 0.000001000.00000 112 D51 -0.05151 0.05151 0.000001000.00000 113 D52 -0.04736 0.04736 0.000001000.00000 114 D53 -0.23322 0.23322 0.000001000.00000 115 D54 -0.09257 0.09257 0.000001000.00000 116 D55 0.09954 -0.09954 0.000001000.00000 117 D56 0.10369 -0.10369 0.000001000.00000 118 D57 -0.08217 0.08217 0.000001000.00000 119 D58 0.05848 -0.05848 0.000001000.00000 RFO step: Lambda0=3.429583348D-02 Lambda=-2.04644702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.03299243 RMS(Int)= 0.00129378 Iteration 2 RMS(Cart)= 0.00095352 RMS(Int)= 0.00050602 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00050602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59566 -0.01731 0.00000 0.01058 0.01044 2.60611 R2 2.03501 0.01060 0.00000 0.00388 0.00388 2.03888 R3 2.85116 -0.02018 0.00000 -0.01563 -0.01590 2.83526 R4 2.03594 0.01048 0.00000 0.00386 0.00386 2.03980 R5 2.83754 -0.01768 0.00000 -0.01757 -0.01743 2.82010 R6 2.03501 -0.00668 0.00000 0.00290 0.00290 2.03791 R7 2.03682 -0.00663 0.00000 0.00460 0.00429 2.04111 R8 4.35234 0.00458 0.00000 0.06682 0.06671 4.41904 R9 4.27305 0.00406 0.00000 0.02796 0.02832 4.30137 R10 4.86321 0.01478 0.00000 0.03634 0.03624 4.89945 R11 4.75108 -0.00469 0.00000 -0.00707 -0.00728 4.74379 R12 2.02677 0.00960 0.00000 0.00229 0.00229 2.02906 R13 2.01374 0.00796 0.00000 -0.00240 -0.00133 2.01241 R14 5.35592 -0.01601 0.00000 0.20390 0.20317 5.55909 R15 3.57136 0.00149 0.00000 -0.02562 -0.02497 3.54639 R16 4.57428 -0.00326 0.00000 0.07328 0.07338 4.64766 R17 2.04313 -0.01008 0.00000 0.00370 0.00374 2.04687 R18 2.05692 0.00911 0.00000 0.00819 0.00842 2.06534 R19 2.82838 -0.01208 0.00000 -0.02321 -0.02340 2.80499 R20 2.01578 0.00898 0.00000 -0.00416 -0.00372 2.01207 R21 2.02716 0.01137 0.00000 0.00269 0.00269 2.02984 A1 2.03983 -0.00097 0.00000 -0.01267 -0.01254 2.02729 A2 2.22279 0.00833 0.00000 0.02611 0.02580 2.24860 A3 2.02016 -0.00736 0.00000 -0.01384 -0.01376 2.00640 A4 2.03107 -0.00211 0.00000 -0.01180 -0.01184 2.01922 A5 2.18780 0.00892 0.00000 0.01794 0.01802 2.20582 A6 2.06429 -0.00682 0.00000 -0.00618 -0.00621 2.05808 A7 2.10065 -0.00991 0.00000 -0.00321 -0.00230 2.09836 A8 2.06980 0.00145 0.00000 0.01221 0.01146 2.08125 A9 2.27043 -0.01612 0.00000 -0.02235 -0.02226 2.24817 A10 2.08250 0.01002 0.00000 -0.00635 -0.00663 2.07587 A11 1.01117 0.02065 0.00000 0.03406 0.03396 1.04512 A12 1.29474 0.00066 0.00000 -0.01620 -0.01590 1.27883 A13 2.41558 -0.01047 0.00000 0.04019 0.04017 2.45575 A14 1.48204 0.00581 0.00000 0.00951 0.00950 1.49153 A15 0.93862 0.00548 0.00000 0.02278 0.02278 0.96140 A16 1.60422 0.00222 0.00000 0.00542 0.00485 1.60907 A17 0.74437 -0.00235 0.00000 -0.00284 -0.00282 0.74155 A18 2.07999 0.00047 0.00000 -0.01035 -0.01101 2.06898 A19 2.04187 -0.00198 0.00000 -0.01828 -0.02023 2.02164 A20 1.92594 -0.00609 0.00000 -0.02459 -0.02517 1.90077 A21 2.08983 0.00260 0.00000 -0.00581 -0.00750 2.08233 A22 1.47297 0.00154 0.00000 0.00450 0.00495 1.47792 A23 0.99104 0.00671 0.00000 -0.05920 -0.05972 0.93132 A24 2.00221 -0.00566 0.00000 0.08221 0.08262 2.08482 A25 1.77338 -0.01030 0.00000 0.08137 0.08206 1.85544 A26 1.16479 0.01108 0.00000 0.00894 0.00901 1.17380 A27 1.80726 -0.00757 0.00000 -0.03674 -0.03698 1.77028 A28 1.66308 0.00512 0.00000 0.01723 0.01713 1.68021 A29 1.42567 0.00655 0.00000 0.00301 0.00351 1.42918 A30 2.04386 -0.00516 0.00000 -0.01030 -0.01027 2.03359 A31 2.13325 0.00556 0.00000 0.01275 0.01212 2.14537 A32 2.10280 0.00035 0.00000 -0.00345 -0.00291 2.09989 A33 1.82657 -0.00390 0.00000 -0.01779 -0.01770 1.80887 A34 1.09320 0.00755 0.00000 -0.05104 -0.05230 1.04090 A35 1.58542 0.00284 0.00000 0.01489 0.01537 1.60078 A36 2.16746 -0.00012 0.00000 -0.04711 -0.04707 2.12040 A37 1.50576 0.00159 0.00000 0.03107 0.03096 1.53673 A38 2.03435 0.00500 0.00000 -0.01782 -0.01883 2.01552 A39 2.16869 -0.00231 0.00000 0.02062 0.02070 2.18939 A40 2.06088 -0.00142 0.00000 -0.01195 -0.01204 2.04884 D1 0.01386 0.00155 0.00000 0.00658 0.00690 0.02075 D2 -3.13547 0.00169 0.00000 0.00140 0.00213 -3.13334 D3 -3.09586 0.00182 0.00000 0.02314 0.02313 -3.07273 D4 0.03799 0.00196 0.00000 0.01796 0.01837 0.05636 D5 1.54233 0.01024 0.00000 0.05926 0.05983 1.60216 D6 -1.33585 0.00203 0.00000 0.04889 0.04970 -1.28615 D7 0.28795 -0.00529 0.00000 0.02309 0.02374 0.31169 D8 -1.56770 0.01041 0.00000 0.07565 0.07590 -1.49180 D9 1.83731 0.00220 0.00000 0.06528 0.06576 1.90307 D10 -2.82208 -0.00512 0.00000 0.03948 0.03981 -2.78228 D11 -1.53356 0.00014 0.00000 -0.03612 -0.03676 -1.57032 D12 1.21022 0.00359 0.00000 -0.12871 -0.12872 1.08150 D13 0.12510 -0.00139 0.00000 -0.04958 -0.04985 0.07526 D14 1.60016 0.00030 0.00000 -0.04140 -0.04164 1.55853 D15 -1.93924 0.00375 0.00000 -0.13399 -0.13359 -2.07284 D16 -3.02436 -0.00123 0.00000 -0.05486 -0.05472 -3.07908 D17 2.25052 -0.01623 0.00000 -0.04846 -0.04822 2.20229 D18 2.60821 -0.01545 0.00000 -0.02030 -0.02062 2.58759 D19 -0.63045 -0.02131 0.00000 -0.05916 -0.05885 -0.68930 D20 -0.27276 -0.02053 0.00000 -0.03101 -0.03124 -0.30400 D21 1.20172 0.00278 0.00000 -0.03420 -0.03408 1.16764 D22 -3.09201 0.00070 0.00000 -0.03144 -0.03124 -3.12324 D23 -0.94326 0.00083 0.00000 -0.03895 -0.03843 -0.98169 D24 -0.62410 -0.00509 0.00000 -0.06341 -0.06316 -0.68726 D25 1.36536 -0.00716 0.00000 -0.06065 -0.06032 1.30504 D26 -2.76908 -0.00703 0.00000 -0.06816 -0.06751 -2.83659 D27 -3.08639 0.00408 0.00000 -0.03266 -0.03265 -3.11904 D28 -1.09693 0.00200 0.00000 -0.02991 -0.02981 -1.12673 D29 1.05182 0.00213 0.00000 -0.03741 -0.03700 1.01482 D30 -1.31207 0.00386 0.00000 0.03407 0.03324 -1.27883 D31 -1.70412 0.00369 0.00000 0.04560 0.04462 -1.65951 D32 1.42937 0.00681 0.00000 -0.06016 -0.06033 1.36904 D33 1.03731 0.00664 0.00000 -0.04864 -0.04895 0.98836 D34 -0.81768 -0.00107 0.00000 0.04044 0.04067 -0.77701 D35 1.14838 0.00684 0.00000 0.02494 0.02539 1.17377 D36 -3.01424 0.00123 0.00000 0.01742 0.01759 -2.99665 D37 1.26065 -0.00057 0.00000 0.02871 0.02852 1.28917 D38 -3.05648 0.00733 0.00000 0.01321 0.01324 -3.04324 D39 -0.93591 0.00172 0.00000 0.00570 0.00544 -0.93047 D40 -2.73087 -0.00318 0.00000 0.05813 0.05811 -2.67276 D41 -0.76481 0.00473 0.00000 0.04263 0.04282 -0.72199 D42 1.35576 -0.00088 0.00000 0.03511 0.03503 1.39078 D43 0.48586 -0.00336 0.00000 0.05605 0.05507 0.54093 D44 -1.77642 -0.00162 0.00000 0.02602 0.02634 -1.75009 D45 0.80812 0.00507 0.00000 -0.00347 -0.00385 0.80427 D46 -0.35069 -0.00204 0.00000 0.06256 0.06273 -0.28796 D47 2.57657 0.00484 0.00000 0.01054 0.01069 2.58726 D48 1.04361 0.00312 0.00000 -0.02518 -0.02397 1.01964 D49 0.06352 -0.00369 0.00000 0.04907 0.04905 0.11257 D50 2.99078 0.00319 0.00000 -0.00295 -0.00299 2.98779 D51 -0.33964 -0.01049 0.00000 -0.02304 -0.02379 -0.36343 D52 -0.51836 -0.01079 0.00000 -0.03126 -0.03023 -0.54859 D53 -1.49845 -0.01760 0.00000 0.04299 0.04279 -1.45567 D54 1.42881 -0.01072 0.00000 -0.00902 -0.00926 1.41955 D55 2.71254 -0.00055 0.00000 -0.03728 -0.03785 2.67469 D56 2.53382 -0.00085 0.00000 -0.04550 -0.04429 2.48953 D57 1.55373 -0.00766 0.00000 0.02875 0.02873 1.58246 D58 -1.80219 -0.00078 0.00000 -0.02327 -0.02331 -1.82551 Item Value Threshold Converged? Maximum Force 0.021309 0.000450 NO RMS Force 0.007930 0.000300 NO Maximum Displacement 0.136949 0.001800 NO RMS Displacement 0.033227 0.001200 NO Predicted change in Energy=-1.365525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142594 0.649353 1.472941 2 6 0 -0.171729 -0.692508 1.523000 3 1 0 0.187184 1.163059 2.420681 4 1 0 -0.362073 -1.092160 2.507473 5 6 0 0.379349 1.516020 0.271315 6 1 0 -0.436790 2.063938 -0.172180 7 1 0 1.299328 1.408030 -0.284218 8 6 0 -0.284707 -1.619282 0.358790 9 1 0 -1.239193 -1.726028 -0.121280 10 1 0 0.603981 -1.758857 -0.211136 11 6 0 -0.220513 1.129547 -1.955609 12 1 0 -1.078029 1.275602 -1.310190 13 1 0 0.179040 2.021154 -2.445393 14 1 0 1.203488 -0.382705 -1.337494 15 6 0 0.477156 -0.173952 -2.087519 16 1 0 0.158762 -0.990867 -2.708055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379093 0.000000 3 H 1.078931 2.092314 0.000000 4 H 2.087538 1.079416 2.322763 0.000000 5 C 1.500356 2.597691 2.186614 3.514643 0.000000 6 H 2.245698 3.246828 2.814934 4.140903 1.078417 7 H 2.236343 3.137245 2.934851 4.099359 1.080111 8 C 2.563323 1.492333 3.495067 2.213748 3.206047 9 H 3.176998 2.216145 4.104015 2.842792 3.644816 10 H 2.974638 2.178544 3.954462 2.961179 3.317836 11 C 3.481004 3.927211 4.395367 4.987496 2.338458 12 H 3.102891 3.566764 3.941171 4.549005 2.164003 13 H 4.151688 4.820285 4.941161 5.875067 2.770521 14 H 3.176348 3.188985 4.188811 4.211660 2.621570 15 C 3.669692 3.704835 4.711215 4.760395 2.903389 16 H 4.491248 4.254417 5.562745 5.242448 3.899972 6 7 8 9 10 6 H 0.000000 7 H 1.859267 0.000000 8 C 3.724402 3.476671 0.000000 9 H 3.874311 4.036454 1.073735 0.000000 10 H 3.962131 3.243150 1.064924 1.845656 0.000000 11 C 2.024964 2.276185 3.593971 3.543555 3.473594 12 H 1.525690 2.592679 3.434416 3.232533 3.639371 13 H 2.355542 2.510308 4.618580 4.631875 4.411458 14 H 3.167733 2.079737 2.573174 3.041445 1.876669 15 C 3.084149 2.535849 2.941741 3.036592 2.459435 16 H 4.014621 3.595912 3.161820 3.030865 2.650025 11 12 13 14 15 11 C 0.000000 12 H 1.083158 0.000000 13 H 1.092929 1.850609 0.000000 14 H 2.167199 2.820647 2.838217 0.000000 15 C 1.484336 2.263636 2.243978 1.064741 0.000000 16 H 2.281706 2.936079 3.023520 1.827499 1.074146 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 -1.359328 -0.991809 -0.097720 2 6 0 -1.848281 0.285791 0.077099 3 1 0 -2.093153 -1.782276 -0.125182 4 1 0 -2.918850 0.365862 0.189396 5 6 0 0.066380 -1.447652 -0.200839 6 1 0 0.603300 -1.755092 0.682440 7 1 0 0.620621 -1.246391 -1.105798 8 6 0 -1.043410 1.540956 0.138765 9 1 0 -0.686250 1.874977 1.094680 10 1 0 -0.487534 1.779258 -0.737748 11 6 0 2.014483 -0.323395 0.438949 12 1 0 1.391220 -0.594470 1.282331 13 1 0 2.784639 -1.043070 0.150122 14 1 0 1.050879 0.787812 -1.152728 15 6 0 1.777941 0.890621 -0.381700 16 1 0 2.088416 1.886322 -0.124845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6318804 2.4762288 1.7414483 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4676507734 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001418 0.002512 -0.003530 Ang= 0.52 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.299162002 A.U. after 18 cycles NFock= 18 Conv=0.56D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 **** Warning!!: The smallest alpha delta epsilon is 0.78940430D-01 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D+03 3.47D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.46D+02 4.55D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.59D+00 3.31D-01. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.46D-03 8.95D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.83D-06 2.84D-04. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-09 4.66D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 7.89D-13 1.23D-07. 1 vectors produced by pass 7 Test12= 3.92D-15 1.96D-09 XBig12= 4.53D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 266 with 51 vectors. Isotropic polarizability for W= 0.000000 88.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.008862239 -0.027141045 -0.030319221 2 6 0.007919634 0.019497295 -0.025908622 3 1 -0.002937542 0.007182542 0.006927142 4 1 -0.003695223 -0.004587127 0.007469498 5 6 -0.002543812 -0.018407494 -0.008621210 6 1 0.013459891 0.033812781 0.028359343 7 1 0.008272104 0.017564655 0.007033291 8 6 0.004846530 0.041374613 0.008469127 9 1 -0.008208195 -0.013422965 -0.001889846 10 1 0.009817439 -0.017544706 -0.006933792 11 6 0.014873023 -0.025907328 0.031668739 12 1 -0.024685926 -0.012733991 -0.036489013 13 1 0.004173027 0.001504438 0.009361874 14 1 0.027388401 -0.002876507 -0.009224908 15 6 -0.032382686 0.008539907 0.025546056 16 1 -0.007434427 -0.006855069 -0.005448457 ------------------------------------------------------------------- Cartesian Forces: Max 0.041374613 RMS 0.017904682 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019117706 RMS 0.007212867 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.01748 -0.01186 -0.00566 -0.00355 0.00122 Eigenvalues --- 0.00213 0.00243 0.00291 0.00389 0.00618 Eigenvalues --- 0.00726 0.01103 0.01205 0.01750 0.02335 Eigenvalues --- 0.02901 0.03275 0.03606 0.04039 0.04167 Eigenvalues --- 0.04525 0.05005 0.05219 0.05793 0.06867 Eigenvalues --- 0.10561 0.11207 0.13229 0.24352 0.26335 Eigenvalues --- 0.27999 0.29013 0.30727 0.33004 0.34060 Eigenvalues --- 0.35750 0.37234 0.37472 0.37864 0.38874 Eigenvalues --- 0.39319 0.460721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D58 D57 D15 D9 R14 1 0.28254 0.26290 0.22498 -0.20747 -0.19934 D50 R8 A24 A13 D49 1 0.19555 -0.19247 -0.18520 -0.18520 0.17592 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04370 -0.03870 0.00261 -0.01748 2 R2 0.00277 0.00361 -0.03918 -0.01186 3 R3 0.00540 0.04398 -0.01490 -0.00566 4 R4 0.00270 0.00310 -0.01122 -0.00355 5 R5 0.00110 0.04212 -0.00023 0.00122 6 R6 0.00515 -0.00557 -0.00319 0.00213 7 R7 -0.02579 -0.00818 0.00302 0.00243 8 R8 -0.36590 -0.19247 0.00017 0.00291 9 R9 -0.11670 -0.02576 0.00202 0.00389 10 R10 0.05221 -0.04328 0.00333 0.00618 11 R11 -0.13141 0.07338 -0.00035 0.00726 12 R12 0.00652 -0.00154 0.00334 0.01103 13 R13 0.02269 -0.00604 -0.00111 0.01205 14 R14 -0.46341 -0.19934 -0.00143 0.01750 15 R15 0.04967 -0.09178 -0.00099 0.02335 16 R16 -0.19700 0.04165 0.00034 0.02901 17 R17 -0.01057 -0.01020 -0.00527 0.03275 18 R18 -0.01144 -0.00152 -0.00013 0.03606 19 R19 0.03011 0.04072 0.01025 0.04039 20 R20 0.03281 -0.00563 0.01575 0.04167 21 R21 0.00553 0.00218 0.01165 0.04525 22 A1 0.00595 0.01682 -0.00160 0.05005 23 A2 -0.00535 -0.00707 -0.00284 0.05219 24 A3 -0.00012 -0.00832 -0.01384 0.05793 25 A4 0.01032 0.02602 0.03872 0.06867 26 A5 -0.00936 -0.01323 0.00429 0.10561 27 A6 -0.00104 -0.01215 -0.00554 0.11207 28 A7 -0.01103 -0.01121 -0.00543 0.13229 29 A8 -0.01422 0.01672 -0.01534 0.24352 30 A9 -0.03521 -0.01783 -0.01761 0.26335 31 A10 0.06012 0.03097 -0.01789 0.27999 32 A11 0.05079 0.05672 -0.01179 0.29013 33 A12 0.10648 0.07327 -0.00175 0.30727 34 A13 -0.16734 -0.18520 -0.00076 0.33004 35 A14 -0.08731 -0.03426 0.00880 0.34060 36 A15 -0.11922 -0.08708 0.00552 0.35750 37 A16 -0.08851 -0.05752 0.01517 0.37234 38 A17 0.00318 0.00023 0.00410 0.37472 39 A18 0.01260 0.02677 -0.00610 0.37864 40 A19 0.04110 0.00316 0.01083 0.38874 41 A20 -0.00017 0.00925 0.00998 0.39319 42 A21 0.02409 0.00925 -0.01838 0.46072 43 A22 0.01461 -0.05587 0.000001000.00000 44 A23 0.12629 0.11747 0.000001000.00000 45 A24 -0.13952 -0.18520 0.000001000.00000 46 A25 -0.18097 -0.14540 0.000001000.00000 47 A26 0.06806 -0.02010 0.000001000.00000 48 A27 0.02827 0.07969 0.000001000.00000 49 A28 0.02034 0.02525 0.000001000.00000 50 A29 0.03665 0.04605 0.000001000.00000 51 A30 0.01055 0.01606 0.000001000.00000 52 A31 0.00198 -0.01582 0.000001000.00000 53 A32 -0.00068 0.00884 0.000001000.00000 54 A33 0.00226 -0.04042 0.000001000.00000 55 A34 0.16314 -0.07138 0.000001000.00000 56 A35 -0.02929 0.11404 0.000001000.00000 57 A36 0.06600 -0.00515 0.000001000.00000 58 A37 -0.05029 0.07228 0.000001000.00000 59 A38 0.05877 -0.01107 0.000001000.00000 60 A39 -0.04493 -0.00027 0.000001000.00000 61 A40 0.01441 0.01529 0.000001000.00000 62 D1 -0.00130 0.01208 0.000001000.00000 63 D2 -0.00919 0.07472 0.000001000.00000 64 D3 -0.01430 -0.02643 0.000001000.00000 65 D4 -0.02219 0.03621 0.000001000.00000 66 D5 0.04102 -0.00053 0.000001000.00000 67 D6 -0.12422 -0.16876 0.000001000.00000 68 D7 -0.00631 -0.06218 0.000001000.00000 69 D8 0.02801 -0.03924 0.000001000.00000 70 D9 -0.13723 -0.20747 0.000001000.00000 71 D10 -0.01932 -0.10089 0.000001000.00000 72 D11 0.03016 0.07778 0.000001000.00000 73 D12 0.19731 0.16086 0.000001000.00000 74 D13 0.05245 0.02623 0.000001000.00000 75 D14 0.02218 0.14191 0.000001000.00000 76 D15 0.18933 0.22498 0.000001000.00000 77 D16 0.04447 0.09036 0.000001000.00000 78 D17 0.03972 0.03889 0.000001000.00000 79 D18 0.00210 -0.00709 0.000001000.00000 80 D19 -0.11316 -0.12104 0.000001000.00000 81 D20 -0.15077 -0.16701 0.000001000.00000 82 D21 0.00187 -0.02551 0.000001000.00000 83 D22 0.00517 -0.03815 0.000001000.00000 84 D23 0.01814 -0.00025 0.000001000.00000 85 D24 -0.03037 -0.05505 0.000001000.00000 86 D25 -0.02706 -0.06769 0.000001000.00000 87 D26 -0.01410 -0.02978 0.000001000.00000 88 D27 0.06192 0.05006 0.000001000.00000 89 D28 0.06523 0.03742 0.000001000.00000 90 D29 0.07819 0.07533 0.000001000.00000 91 D30 -0.00577 -0.08471 0.000001000.00000 92 D31 -0.02388 -0.05927 0.000001000.00000 93 D32 0.15939 0.00420 0.000001000.00000 94 D33 0.14128 0.02964 0.000001000.00000 95 D34 -0.02889 -0.04861 0.000001000.00000 96 D35 0.04249 -0.04182 0.000001000.00000 97 D36 0.02748 -0.07670 0.000001000.00000 98 D37 -0.01060 -0.03844 0.000001000.00000 99 D38 0.06079 -0.03165 0.000001000.00000 100 D39 0.04578 -0.06652 0.000001000.00000 101 D40 -0.09443 -0.05939 0.000001000.00000 102 D41 -0.02304 -0.05260 0.000001000.00000 103 D42 -0.03805 -0.08747 0.000001000.00000 104 D43 -0.08804 -0.06644 0.000001000.00000 105 D44 -0.02391 -0.12030 0.000001000.00000 106 D45 0.05517 0.05272 0.000001000.00000 107 D46 -0.12806 0.14872 0.000001000.00000 108 D47 0.00107 0.16835 0.000001000.00000 109 D48 0.09292 0.08835 0.000001000.00000 110 D49 -0.09002 0.17592 0.000001000.00000 111 D50 0.03911 0.19555 0.000001000.00000 112 D51 -0.03967 0.05780 0.000001000.00000 113 D52 -0.03996 0.06623 0.000001000.00000 114 D53 -0.22290 0.15380 0.000001000.00000 115 D54 -0.09377 0.17344 0.000001000.00000 116 D55 0.10191 0.16691 0.000001000.00000 117 D56 0.10161 0.17534 0.000001000.00000 118 D57 -0.08133 0.26290 0.000001000.00000 119 D58 0.04780 0.28254 0.000001000.00000 RFO step: Lambda0=3.820642648D-04 Lambda=-6.15399802D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.03657540 RMS(Int)= 0.00118177 Iteration 2 RMS(Cart)= 0.00081856 RMS(Int)= 0.00063116 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00063116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60611 -0.01871 0.00000 -0.00764 -0.00776 2.59835 R2 2.03888 0.00938 0.00000 0.00751 0.00751 2.04639 R3 2.83526 -0.01699 0.00000 -0.02803 -0.02817 2.80710 R4 2.03980 0.00916 0.00000 0.00798 0.00798 2.04778 R5 2.82010 -0.01581 0.00000 -0.02633 -0.02634 2.79376 R6 2.03791 -0.00468 0.00000 0.00289 0.00289 2.04080 R7 2.04111 -0.00644 0.00000 -0.00838 -0.00824 2.03287 R8 4.41904 0.00125 0.00000 -0.07812 -0.07792 4.34112 R9 4.30137 0.00256 0.00000 -0.02420 -0.02348 4.27789 R10 4.89945 0.01308 0.00000 0.09493 0.09367 4.99312 R11 4.74379 -0.00522 0.00000 -0.08993 -0.08996 4.65384 R12 2.02906 0.00948 0.00000 0.00681 0.00681 2.03588 R13 2.01241 0.00947 0.00000 0.00860 0.00899 2.02140 R14 5.55909 -0.01380 0.00000 -0.14370 -0.14450 5.41459 R15 3.54639 0.00053 0.00000 0.05471 0.05547 3.60186 R16 4.64766 -0.00411 0.00000 -0.06460 -0.06468 4.58298 R17 2.04687 -0.00901 0.00000 -0.00278 -0.00198 2.04489 R18 2.06534 0.00633 0.00000 0.00711 0.00740 2.07274 R19 2.80499 -0.00825 0.00000 -0.02254 -0.02250 2.78249 R20 2.01207 0.01051 0.00000 0.01286 0.01373 2.02580 R21 2.02984 0.01056 0.00000 0.00739 0.00739 2.03723 A1 2.02729 -0.00158 0.00000 -0.00950 -0.00951 2.01778 A2 2.24860 0.00794 0.00000 0.02126 0.02127 2.26987 A3 2.00640 -0.00638 0.00000 -0.01206 -0.01207 1.99433 A4 2.01922 -0.00194 0.00000 -0.01065 -0.01071 2.00851 A5 2.20582 0.00753 0.00000 0.02206 0.02214 2.22796 A6 2.05808 -0.00560 0.00000 -0.01151 -0.01158 2.04650 A7 2.09836 -0.00790 0.00000 -0.01585 -0.01390 2.08446 A8 2.08125 0.00081 0.00000 -0.00257 -0.00258 2.07867 A9 2.24817 -0.01356 0.00000 -0.06028 -0.06056 2.18761 A10 2.07587 0.00865 0.00000 0.02755 0.02498 2.10085 A11 1.04512 0.01801 0.00000 0.06170 0.06216 1.10729 A12 1.27883 0.00129 0.00000 0.02335 0.02374 1.30257 A13 2.45575 -0.00904 0.00000 -0.04065 -0.04057 2.41518 A14 1.49153 0.00385 0.00000 -0.01404 -0.01475 1.47678 A15 0.96140 0.00399 0.00000 -0.01582 -0.01564 0.94576 A16 1.60907 0.00103 0.00000 -0.02152 -0.02213 1.58695 A17 0.74155 -0.00225 0.00000 -0.00427 -0.00487 0.73669 A18 2.06898 0.00003 0.00000 -0.00118 -0.00122 2.06776 A19 2.02164 -0.00145 0.00000 0.00715 0.00777 2.02941 A20 1.90077 -0.00534 0.00000 -0.02141 -0.02196 1.87880 A21 2.08233 0.00292 0.00000 0.00803 0.00697 2.08930 A22 1.47792 0.00197 0.00000 0.00738 0.00807 1.48600 A23 0.93132 0.00595 0.00000 0.03757 0.03726 0.96858 A24 2.08482 -0.00456 0.00000 -0.02550 -0.02558 2.05924 A25 1.85544 -0.00966 0.00000 -0.05465 -0.05442 1.80102 A26 1.17380 0.01018 0.00000 0.06176 0.06173 1.23553 A27 1.77028 -0.00606 0.00000 -0.03400 -0.03455 1.73573 A28 1.68021 0.00392 0.00000 0.02273 0.02291 1.70312 A29 1.42918 0.00502 0.00000 0.02323 0.02299 1.45217 A30 2.03359 -0.00397 0.00000 -0.01286 -0.01267 2.02092 A31 2.14537 0.00487 0.00000 0.01686 0.01499 2.16036 A32 2.09989 -0.00010 0.00000 0.00119 0.00131 2.10120 A33 1.80887 -0.00425 0.00000 0.00468 0.00467 1.81354 A34 1.04090 0.00836 0.00000 0.08133 0.08055 1.12146 A35 1.60078 0.00285 0.00000 -0.03111 -0.03120 1.56958 A36 2.12040 -0.00037 0.00000 0.02095 0.02110 2.14150 A37 1.53673 0.00194 0.00000 -0.03142 -0.03133 1.50540 A38 2.01552 0.00544 0.00000 0.02093 0.02018 2.03570 A39 2.18939 -0.00312 0.00000 -0.00273 -0.00308 2.18631 A40 2.04884 -0.00080 0.00000 -0.00569 -0.00601 2.04283 D1 0.02075 0.00147 0.00000 0.00376 0.00368 0.02444 D2 -3.13334 0.00103 0.00000 -0.00686 -0.00676 -3.14010 D3 -3.07273 0.00216 0.00000 0.01222 0.01194 -3.06080 D4 0.05636 0.00172 0.00000 0.00160 0.00149 0.05785 D5 1.60216 0.00994 0.00000 0.05620 0.05627 1.65844 D6 -1.28615 0.00164 0.00000 0.01119 0.01143 -1.27471 D7 0.31169 -0.00377 0.00000 0.00690 0.00724 0.31893 D8 -1.49180 0.01052 0.00000 0.06453 0.06439 -1.42741 D9 1.90307 0.00222 0.00000 0.01952 0.01955 1.92262 D10 -2.78228 -0.00319 0.00000 0.01523 0.01536 -2.76691 D11 -1.57032 -0.00055 0.00000 -0.01097 -0.01134 -1.58166 D12 1.08150 0.00337 0.00000 0.02020 0.01953 1.10103 D13 0.07526 -0.00122 0.00000 -0.01478 -0.01462 0.06064 D14 1.55853 -0.00097 0.00000 -0.02178 -0.02197 1.53656 D15 -2.07284 0.00295 0.00000 0.00939 0.00889 -2.06394 D16 -3.07908 -0.00165 0.00000 -0.02560 -0.02526 -3.10434 D17 2.20229 -0.01332 0.00000 -0.05248 -0.05242 2.14987 D18 2.58759 -0.01300 0.00000 -0.04870 -0.04836 2.53924 D19 -0.68930 -0.01912 0.00000 -0.09063 -0.09197 -0.78127 D20 -0.30400 -0.01879 0.00000 -0.08685 -0.08791 -0.39191 D21 1.16764 0.00197 0.00000 -0.00036 0.00007 1.16771 D22 -3.12324 0.00025 0.00000 0.00030 0.00000 -3.12324 D23 -0.98169 -0.00022 0.00000 -0.00024 -0.00089 -0.98258 D24 -0.68726 -0.00453 0.00000 -0.04272 -0.04050 -0.72776 D25 1.30504 -0.00626 0.00000 -0.04206 -0.04056 1.26447 D26 -2.83659 -0.00672 0.00000 -0.04260 -0.04145 -2.87805 D27 -3.11904 0.00351 0.00000 0.01168 0.01154 -3.10750 D28 -1.12673 0.00178 0.00000 0.01234 0.01147 -1.11527 D29 1.01482 0.00132 0.00000 0.01180 0.01058 1.02540 D30 -1.27883 0.00406 0.00000 0.02052 0.01916 -1.25967 D31 -1.65951 0.00350 0.00000 0.01741 0.01776 -1.64174 D32 1.36904 0.00714 0.00000 0.04921 0.04801 1.41705 D33 0.98836 0.00658 0.00000 0.04611 0.04661 1.03498 D34 -0.77701 -0.00110 0.00000 0.01794 0.01756 -0.75945 D35 1.17377 0.00770 0.00000 0.04192 0.04187 1.21563 D36 -2.99665 0.00219 0.00000 0.02995 0.02974 -2.96691 D37 1.28917 -0.00083 0.00000 0.01749 0.01721 1.30639 D38 -3.04324 0.00798 0.00000 0.04148 0.04153 -3.00171 D39 -0.93047 0.00246 0.00000 0.02951 0.02939 -0.90108 D40 -2.67276 -0.00352 0.00000 -0.00951 -0.00979 -2.68255 D41 -0.72199 0.00528 0.00000 0.01448 0.01452 -0.70747 D42 1.39078 -0.00023 0.00000 0.00251 0.00239 1.39317 D43 0.54093 -0.00369 0.00000 -0.00425 -0.00447 0.53646 D44 -1.75009 -0.00107 0.00000 0.01358 0.01402 -1.73607 D45 0.80427 0.00428 0.00000 0.02717 0.02780 0.83208 D46 -0.28796 -0.00339 0.00000 -0.06542 -0.06483 -0.35279 D47 2.58726 0.00338 0.00000 -0.01045 -0.00992 2.57734 D48 1.01964 0.00237 0.00000 0.02496 0.02540 1.04504 D49 0.11257 -0.00476 0.00000 -0.06010 -0.05982 0.05274 D50 2.98779 0.00201 0.00000 -0.00513 -0.00492 2.98287 D51 -0.36343 -0.00977 0.00000 -0.05933 -0.05978 -0.42321 D52 -0.54859 -0.01030 0.00000 -0.06685 -0.06719 -0.61578 D53 -1.45567 -0.01743 0.00000 -0.15192 -0.15241 -1.60808 D54 1.41955 -0.01066 0.00000 -0.09695 -0.09750 1.32205 D55 2.67469 -0.00046 0.00000 0.00155 0.00166 2.67635 D56 2.48953 -0.00100 0.00000 -0.00597 -0.00576 2.48378 D57 1.58246 -0.00813 0.00000 -0.09104 -0.09098 1.49148 D58 -1.82551 -0.00136 0.00000 -0.03607 -0.03607 -1.86157 Item Value Threshold Converged? Maximum Force 0.019118 0.000450 NO RMS Force 0.007213 0.000300 NO Maximum Displacement 0.139041 0.001800 NO RMS Displacement 0.036554 0.001200 NO Predicted change in Energy=-2.655657D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142883 0.656761 1.428914 2 6 0 -0.171239 -0.681243 1.469664 3 1 0 0.166548 1.161400 2.386756 4 1 0 -0.383102 -1.073442 2.457370 5 6 0 0.395954 1.544216 0.264894 6 1 0 -0.412601 2.137515 -0.135749 7 1 0 1.317369 1.441508 -0.280706 8 6 0 -0.276058 -1.619364 0.331864 9 1 0 -1.233134 -1.740087 -0.147818 10 1 0 0.621219 -1.790989 -0.224605 11 6 0 -0.225635 1.103206 -1.902217 12 1 0 -1.112699 1.252937 -1.300840 13 1 0 0.176508 1.999115 -2.390784 14 1 0 1.256363 -0.391115 -1.351486 15 6 0 0.460132 -0.192346 -2.041204 16 1 0 0.115340 -1.017727 -2.642924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374986 0.000000 3 H 1.082904 2.085783 0.000000 4 H 2.080381 1.083637 2.302525 0.000000 5 C 1.485451 2.593424 2.168288 3.502287 0.000000 6 H 2.224718 3.252846 2.766089 4.127395 1.079944 7 H 2.217667 3.128229 2.918596 4.088231 1.075748 8 C 2.561206 1.478393 3.485847 2.197104 3.234861 9 H 3.181884 2.205678 4.099000 2.820279 3.689296 10 H 2.992392 2.174873 3.967686 2.952376 3.378453 11 C 3.381057 3.815336 4.307259 4.875304 2.297222 12 H 3.063245 3.507576 3.904256 4.479787 2.193718 13 H 4.048844 4.712568 4.850438 5.767007 2.703278 14 H 3.173090 3.175076 4.191950 4.202475 2.664300 15 C 3.586551 3.600534 4.639574 4.660959 2.887534 16 H 4.402787 4.136270 5.481687 5.124895 3.885576 6 7 8 9 10 6 H 0.000000 7 H 1.870357 0.000000 8 C 3.788331 3.504738 0.000000 9 H 3.963486 4.079862 1.077340 0.000000 10 H 4.063228 3.307085 1.069681 1.856639 0.000000 11 C 2.055519 2.263760 3.522222 3.489596 3.450783 12 H 1.621744 2.642246 3.408197 3.209697 3.664729 13 H 2.334820 2.462705 4.550936 4.582534 4.388050 14 H 3.264572 2.123393 2.586615 3.076708 1.906020 15 C 3.133796 2.550233 2.865276 2.974486 2.425209 16 H 4.064505 3.615631 3.060151 2.926729 2.588844 11 12 13 14 15 11 C 0.000000 12 H 1.082107 0.000000 13 H 1.096846 1.845756 0.000000 14 H 2.175458 2.884082 2.821245 0.000000 15 C 1.472429 2.260703 2.237219 1.072009 0.000000 16 H 2.272282 2.909499 3.027978 1.833682 1.078055 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 -1.310462 -0.996675 -0.092413 2 6 0 -1.799803 0.276754 0.079373 3 1 0 -2.051663 -1.786150 -0.098060 4 1 0 -2.873104 0.342164 0.213605 5 6 0 0.091179 -1.474361 -0.209808 6 1 0 0.605280 -1.832238 0.669910 7 1 0 0.636084 -1.279472 -1.116633 8 6 0 -1.033274 1.540003 0.127151 9 1 0 -0.683808 1.892904 1.083182 10 1 0 -0.501863 1.805401 -0.762447 11 6 0 1.954579 -0.298662 0.440349 12 1 0 1.374410 -0.558980 1.315903 13 1 0 2.730986 -1.017493 0.151307 14 1 0 1.055109 0.800172 -1.207721 15 6 0 1.716459 0.906899 -0.370804 16 1 0 1.996508 1.909952 -0.092129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5562425 2.6077446 1.7957804 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0036059780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.87D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001054 0.000595 -0.004547 Ang= 0.54 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 9 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.325509455 A.U. after 18 cycles NFock= 18 Conv=0.45D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 **** Warning!!: The smallest alpha delta epsilon is 0.87567896D-01 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D+03 2.91D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.70D+02 3.87D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.49D+00 2.82D-01. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.12D-03 7.25D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.99D-06 2.49D-04. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-09 4.09D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.22D-13 1.03D-07. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 87.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.006427181 -0.019149905 -0.021691041 2 6 0.006466094 0.013786048 -0.018004809 3 1 -0.004083524 0.005286514 0.004830726 4 1 -0.004096076 -0.002920574 0.005091184 5 6 -0.007890643 -0.020450654 -0.018969865 6 1 0.014825031 0.031645096 0.025797346 7 1 0.010245807 0.017223256 0.005045277 8 6 0.006206454 0.039259639 -0.001385663 9 1 -0.005502775 -0.014172563 -0.000246291 10 1 0.006091644 -0.016306620 -0.004984874 11 6 0.018411477 -0.017822329 0.036479115 12 1 -0.024876202 -0.012810250 -0.034464713 13 1 0.003787965 -0.000544152 0.010876897 14 1 0.024135098 0.000722375 -0.014743417 15 6 -0.030116325 0.001529267 0.028091220 16 1 -0.007176842 -0.005275149 -0.001721095 ------------------------------------------------------------------- Cartesian Forces: Max 0.039259639 RMS 0.016783469 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018308913 RMS 0.006270147 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01912 -0.00845 -0.00386 -0.00236 0.00231 Eigenvalues --- 0.00276 0.00296 0.00407 0.00443 0.00677 Eigenvalues --- 0.00827 0.01196 0.01271 0.01778 0.02461 Eigenvalues --- 0.02978 0.03414 0.03629 0.04272 0.04397 Eigenvalues --- 0.04647 0.04958 0.05398 0.05817 0.06522 Eigenvalues --- 0.10619 0.11563 0.13224 0.26366 0.28027 Eigenvalues --- 0.28443 0.29113 0.31064 0.33261 0.34098 Eigenvalues --- 0.34834 0.36398 0.36623 0.37474 0.38042 Eigenvalues --- 0.38520 0.474011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 D9 D15 1 0.33245 0.27868 -0.24385 0.22628 -0.21572 A13 D57 D20 D6 D50 1 0.21007 -0.20665 0.20003 0.18681 -0.17915 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04271 0.03509 -0.01474 -0.01912 2 R2 0.00227 -0.00230 -0.02824 -0.00845 3 R3 0.00626 -0.04158 -0.02155 -0.00386 4 R4 0.00215 -0.00239 -0.02331 -0.00236 5 R5 0.00327 -0.03795 0.00349 0.00231 6 R6 0.00518 0.00365 -0.00300 0.00276 7 R7 -0.02383 0.00993 0.00203 0.00296 8 R8 -0.35991 0.33245 0.00361 0.00407 9 R9 -0.10897 0.07153 0.00247 0.00443 10 R10 0.05340 -0.02553 0.00078 0.00677 11 R11 -0.11877 0.00723 -0.00109 0.00827 12 R12 0.00634 0.00191 -0.00105 0.01196 13 R13 0.02165 0.00617 -0.00025 0.01271 14 R14 -0.46535 0.27868 -0.00215 0.01778 15 R15 0.05796 0.06110 -0.00072 0.02461 16 R16 -0.18701 0.01285 0.00033 0.02978 17 R17 -0.01029 0.00692 -0.00870 0.03414 18 R18 -0.01168 -0.00069 -0.00224 0.03629 19 R19 0.03181 -0.04727 0.00956 0.04272 20 R20 0.02793 0.00320 -0.01021 0.04397 21 R21 0.00521 -0.00049 0.01567 0.04647 22 A1 0.00715 -0.01216 -0.00036 0.04958 23 A2 -0.00802 -0.00291 0.00326 0.05398 24 A3 0.00147 0.01338 -0.01335 0.05817 25 A4 0.01111 -0.01795 0.03024 0.06522 26 A5 -0.01033 0.00759 0.00314 0.10619 27 A6 -0.00090 0.00928 -0.00419 0.11563 28 A7 -0.00848 0.01045 -0.00367 0.13224 29 A8 -0.01286 -0.00959 -0.01256 0.26366 30 A9 -0.03311 0.03374 -0.00454 0.28027 31 A10 0.05240 -0.03862 -0.01469 0.28443 32 A11 0.05633 -0.06630 -0.01046 0.29113 33 A12 0.10851 -0.11362 -0.00116 0.31064 34 A13 -0.16513 0.21007 0.00123 0.33261 35 A14 -0.08860 0.07981 0.00275 0.34098 36 A15 -0.11731 0.12784 0.00520 0.34834 37 A16 -0.08887 0.09870 0.00847 0.36398 38 A17 0.00010 0.00039 0.00438 0.36623 39 A18 0.01152 -0.02166 -0.00537 0.37474 40 A19 0.04376 0.00517 0.00738 0.38042 41 A20 0.00083 0.01504 0.00680 0.38520 42 A21 0.02171 -0.01448 -0.01326 0.47401 43 A22 0.02145 0.05028 0.000001000.00000 44 A23 0.12776 -0.12467 0.000001000.00000 45 A24 -0.14363 0.17724 0.000001000.00000 46 A25 -0.18213 0.15801 0.000001000.00000 47 A26 0.06982 -0.03309 0.000001000.00000 48 A27 0.03041 -0.06376 0.000001000.00000 49 A28 0.02076 -0.03471 0.000001000.00000 50 A29 0.03720 -0.05194 0.000001000.00000 51 A30 0.00933 -0.01172 0.000001000.00000 52 A31 -0.00282 0.01532 0.000001000.00000 53 A32 -0.00158 -0.00914 0.000001000.00000 54 A33 0.00606 0.03013 0.000001000.00000 55 A34 0.15586 0.01800 0.000001000.00000 56 A35 -0.02313 -0.07304 0.000001000.00000 57 A36 0.06975 -0.00756 0.000001000.00000 58 A37 -0.04477 -0.03966 0.000001000.00000 59 A38 0.05473 0.00906 0.000001000.00000 60 A39 -0.04416 -0.00160 0.000001000.00000 61 A40 0.01340 -0.01372 0.000001000.00000 62 D1 -0.00220 -0.01467 0.000001000.00000 63 D2 -0.00864 -0.07312 0.000001000.00000 64 D3 -0.01611 0.02456 0.000001000.00000 65 D4 -0.02255 -0.03389 0.000001000.00000 66 D5 0.04569 -0.02015 0.000001000.00000 67 D6 -0.12704 0.18681 0.000001000.00000 68 D7 -0.00846 0.04547 0.000001000.00000 69 D8 0.03178 0.01932 0.000001000.00000 70 D9 -0.14096 0.22628 0.000001000.00000 71 D10 -0.02237 0.08494 0.000001000.00000 72 D11 0.02430 -0.08341 0.000001000.00000 73 D12 0.20109 -0.15586 0.000001000.00000 74 D13 0.05446 -0.02268 0.000001000.00000 75 D14 0.01787 -0.14327 0.000001000.00000 76 D15 0.19467 -0.21572 0.000001000.00000 77 D16 0.04803 -0.08254 0.000001000.00000 78 D17 0.04527 -0.04251 0.000001000.00000 79 D18 0.00664 -0.00289 0.000001000.00000 80 D19 -0.12160 0.16041 0.000001000.00000 81 D20 -0.16023 0.20003 0.000001000.00000 82 D21 0.00736 0.03426 0.000001000.00000 83 D22 0.00973 0.04057 0.000001000.00000 84 D23 0.02199 0.00429 0.000001000.00000 85 D24 -0.02419 0.06929 0.000001000.00000 86 D25 -0.02182 0.07560 0.000001000.00000 87 D26 -0.00955 0.03933 0.000001000.00000 88 D27 0.06166 -0.05089 0.000001000.00000 89 D28 0.06403 -0.04459 0.000001000.00000 90 D29 0.07630 -0.08086 0.000001000.00000 91 D30 -0.01968 0.05393 0.000001000.00000 92 D31 -0.02945 0.03956 0.000001000.00000 93 D32 0.15671 -0.02136 0.000001000.00000 94 D33 0.14694 -0.03573 0.000001000.00000 95 D34 -0.02815 0.03193 0.000001000.00000 96 D35 0.03999 0.03052 0.000001000.00000 97 D36 0.02405 0.05056 0.000001000.00000 98 D37 -0.00920 0.02614 0.000001000.00000 99 D38 0.05894 0.02473 0.000001000.00000 100 D39 0.04300 0.04477 0.000001000.00000 101 D40 -0.09190 0.04564 0.000001000.00000 102 D41 -0.02375 0.04423 0.000001000.00000 103 D42 -0.03970 0.06427 0.000001000.00000 104 D43 -0.08483 0.04759 0.000001000.00000 105 D44 -0.02532 0.08422 0.000001000.00000 106 D45 0.05502 -0.07103 0.000001000.00000 107 D46 -0.12578 -0.10505 0.000001000.00000 108 D47 0.01339 -0.14226 0.000001000.00000 109 D48 0.09205 -0.10832 0.000001000.00000 110 D49 -0.08910 -0.14195 0.000001000.00000 111 D50 0.05007 -0.17915 0.000001000.00000 112 D51 -0.04309 -0.00701 0.000001000.00000 113 D52 -0.04273 -0.00741 0.000001000.00000 114 D53 -0.22388 -0.04104 0.000001000.00000 115 D54 -0.08471 -0.07824 0.000001000.00000 116 D55 0.10438 -0.17262 0.000001000.00000 117 D56 0.10474 -0.17302 0.000001000.00000 118 D57 -0.07641 -0.20665 0.000001000.00000 119 D58 0.06276 -0.24385 0.000001000.00000 RFO step: Lambda0=8.009838534D-03 Lambda=-5.48361814D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.05382492 RMS(Int)= 0.00279897 Iteration 2 RMS(Cart)= 0.00255066 RMS(Int)= 0.00085413 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00085411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59835 -0.01321 0.00000 0.00575 0.00608 2.60442 R2 2.04639 0.00664 0.00000 0.00781 0.00781 2.05420 R3 2.80710 -0.01160 0.00000 -0.04495 -0.04479 2.76230 R4 2.04778 0.00650 0.00000 0.00849 0.00849 2.05627 R5 2.79376 -0.01081 0.00000 -0.04746 -0.04720 2.74656 R6 2.04080 -0.00329 0.00000 0.00515 0.00515 2.04595 R7 2.03287 -0.00418 0.00000 -0.00387 -0.00379 2.02908 R8 4.34112 -0.00250 0.00000 -0.00976 -0.00986 4.33126 R9 4.27789 0.00111 0.00000 -0.00884 -0.00822 4.26967 R10 4.99312 0.01244 0.00000 0.10592 0.10442 5.09754 R11 4.65384 -0.00707 0.00000 -0.10172 -0.10148 4.55236 R12 2.03588 0.00659 0.00000 0.00837 0.00837 2.04425 R13 2.02140 0.00668 0.00000 0.01083 0.01123 2.03263 R14 5.41459 -0.01549 0.00000 -0.02779 -0.02873 5.38585 R15 3.60186 0.00248 0.00000 0.05595 0.05734 3.65919 R16 4.58298 -0.00525 0.00000 -0.08064 -0.08158 4.50140 R17 2.04489 -0.00630 0.00000 -0.00112 -0.00019 2.04469 R18 2.07274 0.00421 0.00000 0.00606 0.00648 2.07921 R19 2.78249 -0.00675 0.00000 -0.04394 -0.04392 2.73856 R20 2.02580 0.00708 0.00000 0.01244 0.01382 2.03962 R21 2.03723 0.00729 0.00000 0.00796 0.00796 2.04519 A1 2.01778 -0.00142 0.00000 -0.01530 -0.01508 2.00270 A2 2.26987 0.00605 0.00000 0.02114 0.02015 2.29002 A3 1.99433 -0.00465 0.00000 -0.00755 -0.00731 1.98702 A4 2.00851 -0.00160 0.00000 -0.01619 -0.01599 1.99252 A5 2.22796 0.00593 0.00000 0.02557 0.02448 2.25244 A6 2.04650 -0.00434 0.00000 -0.01024 -0.01014 2.03636 A7 2.08446 -0.00537 0.00000 -0.01640 -0.01384 2.07062 A8 2.07867 0.00064 0.00000 0.01115 0.01018 2.08885 A9 2.18761 -0.01162 0.00000 -0.05779 -0.05786 2.12975 A10 2.10085 0.00622 0.00000 0.01482 0.01202 2.11287 A11 1.10729 0.01551 0.00000 0.08604 0.08666 1.19395 A12 1.30257 0.00211 0.00000 0.00032 0.00067 1.30324 A13 2.41518 -0.00842 0.00000 0.03141 0.03091 2.44610 A14 1.47678 0.00182 0.00000 -0.00920 -0.00966 1.46712 A15 0.94576 0.00184 0.00000 0.01308 0.01307 0.95883 A16 1.58695 -0.00060 0.00000 -0.00984 -0.01124 1.57571 A17 0.73669 -0.00194 0.00000 -0.00732 -0.00787 0.72881 A18 2.06776 0.00005 0.00000 -0.01099 -0.01024 2.05753 A19 2.02941 -0.00032 0.00000 0.01549 0.01403 2.04344 A20 1.87880 -0.00436 0.00000 -0.02191 -0.02243 1.85638 A21 2.08930 0.00196 0.00000 0.00553 0.00559 2.09489 A22 1.48600 0.00197 0.00000 0.06472 0.06502 1.55101 A23 0.96858 0.00544 0.00000 -0.02657 -0.02649 0.94209 A24 2.05924 -0.00414 0.00000 0.07229 0.07098 2.13022 A25 1.80102 -0.00863 0.00000 0.02473 0.02463 1.82564 A26 1.23553 0.00945 0.00000 0.06567 0.06538 1.30091 A27 1.73573 -0.00536 0.00000 -0.06186 -0.06210 1.67363 A28 1.70312 0.00384 0.00000 0.01774 0.01695 1.72007 A29 1.45217 0.00449 0.00000 0.00292 0.00221 1.45438 A30 2.02092 -0.00308 0.00000 -0.01635 -0.01507 2.00585 A31 2.16036 0.00338 0.00000 0.02506 0.02306 2.18342 A32 2.10120 0.00003 0.00000 -0.00789 -0.00741 2.09379 A33 1.81354 -0.00302 0.00000 0.00464 0.00386 1.81740 A34 1.12146 0.00830 0.00000 0.09004 0.08875 1.21020 A35 1.56958 0.00136 0.00000 -0.04167 -0.04101 1.52858 A36 2.14150 0.00030 0.00000 0.00005 -0.00076 2.14074 A37 1.50540 0.00068 0.00000 -0.02399 -0.02337 1.48203 A38 2.03570 0.00467 0.00000 0.02027 0.01948 2.05519 A39 2.18631 -0.00237 0.00000 0.00218 0.00135 2.18766 A40 2.04283 -0.00109 0.00000 -0.01253 -0.01241 2.03042 D1 0.02444 0.00128 0.00000 0.00529 0.00491 0.02935 D2 -3.14010 0.00075 0.00000 -0.04105 -0.04080 3.10228 D3 -3.06080 0.00198 0.00000 0.04570 0.04456 -3.01623 D4 0.05785 0.00145 0.00000 -0.00064 -0.00115 0.05670 D5 1.65844 0.00986 0.00000 0.14443 0.14479 1.80322 D6 -1.27471 0.00113 0.00000 0.09137 0.09235 -1.18236 D7 0.31893 -0.00222 0.00000 0.06674 0.06709 0.38602 D8 -1.42741 0.01047 0.00000 0.18462 0.18437 -1.24304 D9 1.92262 0.00174 0.00000 0.13156 0.13194 2.05456 D10 -2.76691 -0.00160 0.00000 0.10693 0.10667 -2.66024 D11 -1.58166 -0.00142 0.00000 -0.12354 -0.12429 -1.70594 D12 1.10103 0.00285 0.00000 -0.09963 -0.10134 0.99969 D13 0.06064 -0.00152 0.00000 -0.06270 -0.06335 -0.00271 D14 1.53656 -0.00193 0.00000 -0.17080 -0.17102 1.36554 D15 -2.06394 0.00234 0.00000 -0.14690 -0.14806 -2.21201 D16 -3.10434 -0.00203 0.00000 -0.10997 -0.11008 3.06877 D17 2.14987 -0.01092 0.00000 -0.07434 -0.07440 2.07548 D18 2.53924 -0.01069 0.00000 -0.04768 -0.04802 2.49122 D19 -0.78127 -0.01831 0.00000 -0.12409 -0.12497 -0.90625 D20 -0.39191 -0.01808 0.00000 -0.09743 -0.09860 -0.49051 D21 1.16771 0.00111 0.00000 -0.03009 -0.02945 1.13825 D22 -3.12324 -0.00026 0.00000 -0.02668 -0.02727 3.13267 D23 -0.98258 -0.00056 0.00000 -0.04631 -0.04642 -1.02901 D24 -0.72776 -0.00448 0.00000 -0.07602 -0.07349 -0.80125 D25 1.26447 -0.00585 0.00000 -0.07262 -0.07131 1.19316 D26 -2.87805 -0.00615 0.00000 -0.09224 -0.09047 -2.96851 D27 -3.10750 0.00294 0.00000 -0.01783 -0.01752 -3.12502 D28 -1.11527 0.00157 0.00000 -0.01442 -0.01535 -1.13061 D29 1.02540 0.00127 0.00000 -0.03405 -0.03450 0.99090 D30 -1.25967 0.00289 0.00000 0.05168 0.05016 -1.20951 D31 -1.64174 0.00301 0.00000 0.05031 0.05152 -1.59022 D32 1.41705 0.00668 0.00000 0.07138 0.06932 1.48637 D33 1.03498 0.00680 0.00000 0.07001 0.07069 1.10566 D34 -0.75945 -0.00002 0.00000 0.06280 0.06198 -0.69747 D35 1.21563 0.00695 0.00000 0.08908 0.08924 1.30487 D36 -2.96691 0.00259 0.00000 0.07248 0.07201 -2.89491 D37 1.30639 0.00033 0.00000 0.07003 0.06961 1.37599 D38 -3.00171 0.00730 0.00000 0.09630 0.09687 -2.90485 D39 -0.90108 0.00294 0.00000 0.07970 0.07964 -0.82144 D40 -2.68255 -0.00279 0.00000 0.03276 0.03189 -2.65066 D41 -0.70747 0.00419 0.00000 0.05904 0.05915 -0.64831 D42 1.39317 -0.00018 0.00000 0.04244 0.04192 1.43510 D43 0.53646 -0.00279 0.00000 0.03875 0.03758 0.57404 D44 -1.73607 -0.00045 0.00000 0.05479 0.05419 -1.68187 D45 0.83208 0.00420 0.00000 0.01009 0.01005 0.84212 D46 -0.35279 -0.00407 0.00000 -0.09414 -0.09347 -0.44626 D47 2.57734 0.00275 0.00000 -0.03894 -0.03892 2.53841 D48 1.04504 0.00302 0.00000 -0.01267 -0.01257 1.03246 D49 0.05274 -0.00472 0.00000 -0.10305 -0.10270 -0.04996 D50 2.98287 0.00211 0.00000 -0.04785 -0.04816 2.93472 D51 -0.42321 -0.00947 0.00000 -0.07883 -0.07970 -0.50291 D52 -0.61578 -0.01000 0.00000 -0.09268 -0.09309 -0.70887 D53 -1.60808 -0.01774 0.00000 -0.18307 -0.18321 -1.79129 D54 1.32205 -0.01091 0.00000 -0.12787 -0.12867 1.19338 D55 2.67635 0.00026 0.00000 -0.05495 -0.05539 2.62095 D56 2.48378 -0.00027 0.00000 -0.06880 -0.06878 2.41500 D57 1.49148 -0.00801 0.00000 -0.15918 -0.15891 1.33257 D58 -1.86157 -0.00118 0.00000 -0.10398 -0.10436 -1.96594 Item Value Threshold Converged? Maximum Force 0.018309 0.000450 NO RMS Force 0.006270 0.000300 NO Maximum Displacement 0.209398 0.001800 NO RMS Displacement 0.054292 0.001200 NO Predicted change in Energy=-3.101811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139459 0.664892 1.391113 2 6 0 -0.172516 -0.677007 1.428792 3 1 0 0.077310 1.173606 2.349756 4 1 0 -0.467307 -1.038321 2.411937 5 6 0 0.439409 1.552711 0.269278 6 1 0 -0.325618 2.241355 -0.066389 7 1 0 1.344177 1.413385 -0.291885 8 6 0 -0.233711 -1.633978 0.336598 9 1 0 -1.202812 -1.850896 -0.092373 10 1 0 0.656738 -1.761543 -0.253138 11 6 0 -0.239893 1.082058 -1.868553 12 1 0 -1.149881 1.239748 -1.304824 13 1 0 0.186062 1.988294 -2.324510 14 1 0 1.311640 -0.377127 -1.438040 15 6 0 0.429055 -0.193134 -2.031443 16 1 0 0.045734 -1.033699 -2.595194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378202 0.000000 3 H 1.087036 2.082152 0.000000 4 H 2.076338 1.088129 2.278837 0.000000 5 C 1.461748 2.586613 2.145513 3.482323 0.000000 6 H 2.196781 3.282658 2.672114 4.113205 1.082668 7 H 2.200925 3.103357 2.939508 4.074677 1.073741 8 C 2.556572 1.453418 3.468727 2.171729 3.257700 9 H 3.214282 2.180245 4.092715 2.733645 3.796343 10 H 2.976361 2.166280 3.965589 2.981469 3.362206 11 C 3.308075 3.737825 4.231209 4.782293 2.292005 12 H 3.043178 3.478771 3.855687 4.412461 2.258669 13 H 3.944543 4.617324 4.745978 5.658730 2.642282 14 H 3.234798 3.242124 4.275013 4.292336 2.720293 15 C 3.540334 3.545313 4.602891 4.611012 2.888148 16 H 4.334125 4.045655 5.415323 5.033349 3.879394 6 7 8 9 10 6 H 0.000000 7 H 1.877391 0.000000 8 C 3.897314 3.488716 0.000000 9 H 4.185291 4.145176 1.081771 0.000000 10 H 4.125905 3.248729 1.075622 1.868625 0.000000 11 C 2.144555 2.259410 3.498511 3.561495 3.391102 12 H 1.793418 2.697502 3.433938 3.320379 3.657548 13 H 2.329156 2.409007 4.514262 4.653041 4.309686 14 H 3.379125 2.126185 2.667794 3.210184 1.936361 15 C 3.218339 2.538585 2.850071 3.028392 2.382039 16 H 4.154364 3.602694 3.005633 2.913897 2.527510 11 12 13 14 15 11 C 0.000000 12 H 1.082005 0.000000 13 H 1.100272 1.839789 0.000000 14 H 2.172973 2.948069 2.765496 0.000000 15 C 1.449186 2.252591 2.214399 1.079322 0.000000 16 H 2.255220 2.874563 3.037335 1.836467 1.082266 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 -1.263858 -1.007842 -0.081700 2 6 0 -1.765384 0.265144 0.083883 3 1 0 -2.001866 -1.801814 -0.000460 4 1 0 -2.830749 0.299178 0.302657 5 6 0 0.106695 -1.489303 -0.244450 6 1 0 0.597133 -1.954462 0.601285 7 1 0 0.651815 -1.249788 -1.137980 8 6 0 -1.058727 1.535207 0.082259 9 1 0 -0.794558 1.968479 1.037622 10 1 0 -0.483824 1.774572 -0.794754 11 6 0 1.915155 -0.268830 0.457836 12 1 0 1.373335 -0.525964 1.358418 13 1 0 2.674005 -1.002703 0.147715 14 1 0 1.135279 0.817392 -1.254977 15 6 0 1.692958 0.922465 -0.336887 16 1 0 1.918387 1.934056 -0.025175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4964522 2.6856825 1.8243734 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9625175313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.68D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001024 0.003113 -0.005781 Ang= 0.76 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.356559617 A.U. after 18 cycles NFock= 18 Conv=0.26D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 **** Warning!!: The smallest alpha delta epsilon is 0.94252453D-01 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.35D+02 2.51D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.24D+02 3.16D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D+00 2.13D-01. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.15D-03 5.89D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-06 1.91D-04. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D-10 3.92D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.06D-13 9.43D-08. 1 vectors produced by pass 7 Test12= 3.92D-15 1.96D-09 XBig12= 9.39D-17 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 266 with 51 vectors. Isotropic polarizability for W= 0.000000 87.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000424033 -0.006876393 -0.012478438 2 6 0.005854582 0.003284229 -0.010336039 3 1 -0.007863041 0.003591868 0.001721147 4 1 -0.007412785 -0.000333507 0.001533913 5 6 -0.011289040 -0.021137148 -0.020857596 6 1 0.017358001 0.026974997 0.022200951 7 1 0.009561185 0.013181135 0.001847727 8 6 0.006846712 0.035145988 -0.005698997 9 1 -0.001489200 -0.016924311 0.003130403 10 1 0.002085456 -0.010570201 -0.005482546 11 6 0.021261880 -0.009418572 0.033257087 12 1 -0.024652564 -0.011990141 -0.031805290 13 1 0.004287544 -0.002005967 0.014163565 14 1 0.020413067 0.004401676 -0.020932645 15 6 -0.026293865 -0.003230369 0.025420678 16 1 -0.008243898 -0.004093285 0.004316081 ------------------------------------------------------------------- Cartesian Forces: Max 0.035145988 RMS 0.015143440 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017472433 RMS 0.005300625 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02722 -0.00591 -0.00248 0.00178 0.00290 Eigenvalues --- 0.00326 0.00397 0.00499 0.00656 0.00732 Eigenvalues --- 0.00898 0.01215 0.01399 0.01760 0.02408 Eigenvalues --- 0.02832 0.03429 0.03654 0.04406 0.04467 Eigenvalues --- 0.04734 0.04778 0.05546 0.05905 0.06361 Eigenvalues --- 0.10848 0.12008 0.13318 0.27754 0.28728 Eigenvalues --- 0.29677 0.30534 0.31901 0.33159 0.33947 Eigenvalues --- 0.34160 0.35646 0.35850 0.36963 0.37235 Eigenvalues --- 0.37566 0.471241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 D9 D15 1 0.37243 0.29813 -0.23614 0.23579 -0.22351 A13 D57 D6 D55 D50 1 0.18892 -0.18873 0.17927 -0.17274 -0.17202 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04279 0.05585 -0.00473 -0.02722 2 R2 0.00160 -0.00211 -0.02294 -0.00591 3 R3 0.00782 -0.06625 -0.02205 -0.00248 4 R4 0.00142 -0.00264 -0.02054 0.00178 5 R5 0.00926 -0.06005 0.01319 0.00290 6 R6 0.00478 0.00484 -0.00348 0.00326 7 R7 -0.02221 0.00894 0.01496 0.00397 8 R8 -0.35978 0.37243 -0.01115 0.00499 9 R9 -0.10636 0.09214 -0.00562 0.00656 10 R10 0.04388 -0.01007 -0.00476 0.00732 11 R11 -0.10731 0.01762 -0.00473 0.00898 12 R12 0.00568 0.00128 0.00243 0.01215 13 R13 0.01978 0.00911 -0.00353 0.01399 14 R14 -0.46332 0.29813 -0.00288 0.01760 15 R15 0.05311 0.06827 -0.00032 0.02408 16 R16 -0.17919 0.02819 -0.00310 0.02832 17 R17 -0.00979 0.00732 -0.01385 0.03429 18 R18 -0.01373 -0.00192 -0.00423 0.03654 19 R19 0.03529 -0.07230 0.00972 0.04406 20 R20 0.02409 0.00272 0.00165 0.04467 21 R21 0.00456 0.00092 0.01054 0.04734 22 A1 0.00856 -0.01612 -0.00794 0.04778 23 A2 -0.01027 -0.00908 0.00850 0.05546 24 A3 0.00293 0.02115 -0.01589 0.05905 25 A4 0.01076 -0.01836 0.01154 0.06361 26 A5 -0.00826 0.00621 0.00250 0.10848 27 A6 -0.00264 0.00854 -0.00223 0.12008 28 A7 -0.00731 0.01157 -0.00221 0.13318 29 A8 -0.00998 0.00278 0.00878 0.27754 30 A9 -0.02985 0.03531 -0.00176 0.28728 31 A10 0.04073 -0.03756 -0.00829 0.29677 32 A11 0.05384 -0.04318 -0.00429 0.30534 33 A12 0.10982 -0.12127 -0.00296 0.31901 34 A13 -0.16699 0.18892 -0.00251 0.33159 35 A14 -0.09207 0.10175 0.00281 0.33947 36 A15 -0.11850 0.13931 0.00043 0.34160 37 A16 -0.08900 0.10882 0.00334 0.35646 38 A17 -0.00175 -0.00212 0.00262 0.35850 39 A18 0.01026 -0.01429 -0.00346 0.36963 40 A19 0.04778 0.00449 0.00358 0.37235 41 A20 -0.00026 0.02162 0.00321 0.37566 42 A21 0.01498 -0.01096 -0.00644 0.47124 43 A22 0.02020 0.06159 0.000001000.00000 44 A23 0.13072 -0.12560 0.000001000.00000 45 A24 -0.15535 0.17178 0.000001000.00000 46 A25 -0.18744 0.16213 0.000001000.00000 47 A26 0.06562 -0.03336 0.000001000.00000 48 A27 0.03489 -0.06518 0.000001000.00000 49 A28 0.02007 -0.03577 0.000001000.00000 50 A29 0.03461 -0.04523 0.000001000.00000 51 A30 0.00937 -0.01359 0.000001000.00000 52 A31 -0.00721 0.02053 0.000001000.00000 53 A32 -0.00012 -0.00927 0.000001000.00000 54 A33 0.00805 0.02023 0.000001000.00000 55 A34 0.14686 0.00497 0.000001000.00000 56 A35 -0.02142 -0.06221 0.000001000.00000 57 A36 0.07456 -0.01737 0.000001000.00000 58 A37 -0.04246 -0.03739 0.000001000.00000 59 A38 0.05007 0.00677 0.000001000.00000 60 A39 -0.04466 0.00201 0.000001000.00000 61 A40 0.01211 -0.01466 0.000001000.00000 62 D1 -0.00381 -0.02222 0.000001000.00000 63 D2 -0.00633 -0.08821 0.000001000.00000 64 D3 -0.02103 0.03309 0.000001000.00000 65 D4 -0.02355 -0.03290 0.000001000.00000 66 D5 0.03460 0.01014 0.000001000.00000 67 D6 -0.13646 0.17927 0.000001000.00000 68 D7 -0.01586 0.04230 0.000001000.00000 69 D8 0.01724 0.06665 0.000001000.00000 70 D9 -0.15381 0.23579 0.000001000.00000 71 D10 -0.03322 0.09882 0.000001000.00000 72 D11 0.03325 -0.10371 0.000001000.00000 73 D12 0.20866 -0.15524 0.000001000.00000 74 D13 0.06089 -0.02332 0.000001000.00000 75 D14 0.03111 -0.17198 0.000001000.00000 76 D15 0.20652 -0.22351 0.000001000.00000 77 D16 0.05874 -0.09158 0.000001000.00000 78 D17 0.05080 -0.03961 0.000001000.00000 79 D18 0.01309 -0.01102 0.000001000.00000 80 D19 -0.11997 0.12912 0.000001000.00000 81 D20 -0.15768 0.15771 0.000001000.00000 82 D21 0.01254 0.02508 0.000001000.00000 83 D22 0.01254 0.02811 0.000001000.00000 84 D23 0.02507 -0.00474 0.000001000.00000 85 D24 -0.01205 0.04007 0.000001000.00000 86 D25 -0.01205 0.04310 0.000001000.00000 87 D26 0.00048 0.01026 0.000001000.00000 88 D27 0.06260 -0.03992 0.000001000.00000 89 D28 0.06260 -0.03689 0.000001000.00000 90 D29 0.07513 -0.06973 0.000001000.00000 91 D30 -0.03265 0.05548 0.000001000.00000 92 D31 -0.03038 0.03686 0.000001000.00000 93 D32 0.14570 0.00204 0.000001000.00000 94 D33 0.14797 -0.01658 0.000001000.00000 95 D34 -0.03364 0.02093 0.000001000.00000 96 D35 0.03291 0.02266 0.000001000.00000 97 D36 0.01773 0.03364 0.000001000.00000 98 D37 -0.01635 0.02887 0.000001000.00000 99 D38 0.05021 0.03061 0.000001000.00000 100 D39 0.03502 0.04158 0.000001000.00000 101 D40 -0.09604 0.03279 0.000001000.00000 102 D41 -0.02949 0.03453 0.000001000.00000 103 D42 -0.04467 0.04550 0.000001000.00000 104 D43 -0.08659 0.02917 0.000001000.00000 105 D44 -0.02892 0.06198 0.000001000.00000 106 D45 0.05760 -0.07062 0.000001000.00000 107 D46 -0.11843 -0.08661 0.000001000.00000 108 D47 0.02102 -0.13403 0.000001000.00000 109 D48 0.09228 -0.09966 0.000001000.00000 110 D49 -0.08109 -0.12461 0.000001000.00000 111 D50 0.05836 -0.17202 0.000001000.00000 112 D51 -0.03643 -0.00514 0.000001000.00000 113 D52 -0.03909 0.00382 0.000001000.00000 114 D53 -0.21246 -0.02113 0.000001000.00000 115 D54 -0.07301 -0.06854 0.000001000.00000 116 D55 0.11143 -0.17274 0.000001000.00000 117 D56 0.10878 -0.16377 0.000001000.00000 118 D57 -0.06460 -0.18873 0.000001000.00000 119 D58 0.07485 -0.23614 0.000001000.00000 RFO step: Lambda0=7.977214668D-04 Lambda=-5.12544628D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.04938116 RMS(Int)= 0.00242431 Iteration 2 RMS(Cart)= 0.00204763 RMS(Int)= 0.00109277 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00109276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60442 -0.00499 0.00000 0.01012 0.01026 2.61468 R2 2.05420 0.00364 0.00000 0.00404 0.00404 2.05824 R3 2.76230 -0.00809 0.00000 -0.03183 -0.03163 2.73067 R4 2.05627 0.00350 0.00000 0.00468 0.00468 2.06095 R5 2.74656 -0.00752 0.00000 -0.03689 -0.03691 2.70965 R6 2.04595 -0.00199 0.00000 0.00350 0.00350 2.04945 R7 2.02908 -0.00195 0.00000 -0.00165 -0.00158 2.02750 R8 4.33126 -0.00335 0.00000 -0.10238 -0.10287 4.22840 R9 4.26967 0.00026 0.00000 -0.01885 -0.01770 4.25197 R10 5.09754 0.01128 0.00000 0.12361 0.12203 5.21957 R11 4.55236 -0.00803 0.00000 -0.08724 -0.08630 4.46607 R12 2.04425 0.00348 0.00000 0.00424 0.00424 2.04849 R13 2.03263 0.00357 0.00000 0.00479 0.00496 2.03759 R14 5.38585 -0.01367 0.00000 -0.05679 -0.05747 5.32838 R15 3.65919 0.00414 0.00000 0.04464 0.04546 3.70465 R16 4.50140 -0.00618 0.00000 -0.07103 -0.07160 4.42980 R17 2.04469 -0.00359 0.00000 -0.00073 0.00036 2.04505 R18 2.07921 0.00168 0.00000 -0.00017 -0.00041 2.07880 R19 2.73856 -0.00656 0.00000 -0.03275 -0.03290 2.70566 R20 2.03962 0.00358 0.00000 0.00572 0.00649 2.04612 R21 2.04519 0.00384 0.00000 0.00361 0.00361 2.04880 A1 2.00270 -0.00092 0.00000 -0.00821 -0.00812 1.99459 A2 2.29002 0.00337 0.00000 0.00928 0.00871 2.29873 A3 1.98702 -0.00252 0.00000 -0.00354 -0.00347 1.98355 A4 1.99252 -0.00099 0.00000 -0.00734 -0.00707 1.98545 A5 2.25244 0.00400 0.00000 0.01419 0.01330 2.26574 A6 2.03636 -0.00306 0.00000 -0.00864 -0.00842 2.02794 A7 2.07062 -0.00306 0.00000 -0.01263 -0.01255 2.05807 A8 2.08885 0.00085 0.00000 0.02624 0.02628 2.11513 A9 2.12975 -0.00855 0.00000 -0.04323 -0.04426 2.08549 A10 2.11287 0.00330 0.00000 0.00497 -0.00312 2.10975 A11 1.19395 0.01238 0.00000 0.09499 0.09716 1.29110 A12 1.30324 0.00184 0.00000 0.03652 0.03744 1.34068 A13 2.44610 -0.00630 0.00000 -0.03713 -0.03689 2.40921 A14 1.46712 0.00044 0.00000 -0.03585 -0.03676 1.43036 A15 0.95883 0.00084 0.00000 -0.02548 -0.02546 0.93337 A16 1.57571 -0.00131 0.00000 -0.04078 -0.04216 1.53355 A17 0.72881 -0.00168 0.00000 -0.01117 -0.01204 0.71678 A18 2.05753 0.00009 0.00000 -0.00549 -0.00522 2.05231 A19 2.04344 0.00078 0.00000 0.01698 0.01620 2.05964 A20 1.85638 -0.00295 0.00000 -0.02053 -0.02105 1.83533 A21 2.09489 0.00091 0.00000 0.00497 0.00441 2.09930 A22 1.55101 0.00255 0.00000 0.06026 0.06082 1.61183 A23 0.94209 0.00378 0.00000 -0.00862 -0.00858 0.93351 A24 2.13022 -0.00251 0.00000 0.03708 0.03614 2.16636 A25 1.82564 -0.00609 0.00000 0.00396 0.00377 1.82941 A26 1.30091 0.00809 0.00000 0.07733 0.07773 1.37864 A27 1.67363 -0.00467 0.00000 -0.03487 -0.03558 1.63805 A28 1.72007 0.00327 0.00000 0.02365 0.02373 1.74381 A29 1.45438 0.00347 0.00000 0.01834 0.01781 1.47219 A30 2.00585 -0.00187 0.00000 -0.00649 -0.00607 1.99978 A31 2.18342 0.00185 0.00000 0.00715 0.00385 2.18727 A32 2.09379 0.00014 0.00000 0.00050 0.00062 2.09441 A33 1.81740 -0.00152 0.00000 -0.00658 -0.00728 1.81012 A34 1.21020 0.00790 0.00000 0.07087 0.07071 1.28091 A35 1.52858 -0.00049 0.00000 -0.02343 -0.02302 1.50556 A36 2.14074 0.00076 0.00000 -0.00740 -0.00806 2.13268 A37 1.48203 -0.00063 0.00000 -0.01309 -0.01261 1.46942 A38 2.05519 0.00324 0.00000 0.00582 0.00554 2.06073 A39 2.18766 -0.00142 0.00000 0.00621 0.00570 2.19335 A40 2.03042 -0.00101 0.00000 -0.00618 -0.00633 2.02409 D1 0.02935 0.00080 0.00000 0.00674 0.00670 0.03605 D2 3.10228 -0.00035 0.00000 -0.02656 -0.02635 3.07593 D3 -3.01623 0.00200 0.00000 0.04148 0.04107 -2.97516 D4 0.05670 0.00085 0.00000 0.00819 0.00802 0.06472 D5 1.80322 0.01007 0.00000 0.15223 0.15273 1.95595 D6 -1.18236 0.00192 0.00000 0.01911 0.01997 -1.16239 D7 0.38602 0.00000 0.00000 0.05874 0.05843 0.44445 D8 -1.24304 0.01120 0.00000 0.18694 0.18714 -1.05589 D9 2.05456 0.00305 0.00000 0.05382 0.05439 2.10895 D10 -2.66024 0.00112 0.00000 0.09344 0.09284 -2.56740 D11 -1.70594 -0.00395 0.00000 -0.11705 -0.11736 -1.82330 D12 0.99969 0.00045 0.00000 -0.07708 -0.07810 0.92159 D13 -0.00271 -0.00258 0.00000 -0.05916 -0.05914 -0.06185 D14 1.36554 -0.00505 0.00000 -0.15098 -0.15100 1.21454 D15 -2.21201 -0.00065 0.00000 -0.11101 -0.11174 -2.32375 D16 3.06877 -0.00367 0.00000 -0.09309 -0.09278 2.97599 D17 2.07548 -0.00804 0.00000 -0.03027 -0.03001 2.04547 D18 2.49122 -0.00778 0.00000 -0.02226 -0.02115 2.47006 D19 -0.90625 -0.01581 0.00000 -0.16514 -0.16594 -1.07219 D20 -0.49051 -0.01555 0.00000 -0.15714 -0.15709 -0.64759 D21 1.13825 -0.00015 0.00000 -0.04908 -0.04807 1.09019 D22 3.13267 -0.00098 0.00000 -0.04774 -0.04748 3.08519 D23 -1.02901 -0.00126 0.00000 -0.05053 -0.05074 -1.07975 D24 -0.80125 -0.00447 0.00000 -0.09107 -0.08784 -0.88909 D25 1.19316 -0.00530 0.00000 -0.08973 -0.08725 1.10591 D26 -2.96851 -0.00558 0.00000 -0.09253 -0.09051 -3.05903 D27 -3.12502 0.00192 0.00000 0.00253 0.00182 -3.12320 D28 -1.13061 0.00108 0.00000 0.00387 0.00241 -1.12820 D29 0.99090 0.00080 0.00000 0.00108 -0.00085 0.99005 D30 -1.20951 0.00175 0.00000 0.03888 0.03797 -1.17155 D31 -1.59022 0.00261 0.00000 0.04383 0.04475 -1.54547 D32 1.48637 0.00603 0.00000 0.07711 0.07593 1.56230 D33 1.10566 0.00690 0.00000 0.08206 0.08271 1.18837 D34 -0.69747 0.00144 0.00000 0.05898 0.05865 -0.63882 D35 1.30487 0.00619 0.00000 0.07454 0.07457 1.37944 D36 -2.89491 0.00324 0.00000 0.05996 0.05972 -2.83519 D37 1.37599 0.00194 0.00000 0.06989 0.06961 1.44560 D38 -2.90485 0.00670 0.00000 0.08545 0.08552 -2.81932 D39 -0.82144 0.00375 0.00000 0.07086 0.07067 -0.75077 D40 -2.65066 -0.00158 0.00000 0.02453 0.02427 -2.62639 D41 -0.64831 0.00317 0.00000 0.04008 0.04018 -0.60813 D42 1.43510 0.00022 0.00000 0.02550 0.02533 1.46043 D43 0.57404 -0.00135 0.00000 0.02768 0.02717 0.60120 D44 -1.68187 0.00059 0.00000 0.03279 0.03257 -1.64930 D45 0.84212 0.00326 0.00000 0.01654 0.01718 0.85931 D46 -0.44626 -0.00535 0.00000 -0.06143 -0.06047 -0.50673 D47 2.53841 0.00102 0.00000 -0.01607 -0.01564 2.52277 D48 1.03246 0.00238 0.00000 0.01056 0.01058 1.04305 D49 -0.04996 -0.00552 0.00000 -0.05634 -0.05609 -0.10605 D50 2.93472 0.00085 0.00000 -0.01098 -0.01126 2.92345 D51 -0.50291 -0.00887 0.00000 -0.09416 -0.09455 -0.59746 D52 -0.70887 -0.00958 0.00000 -0.10524 -0.10554 -0.81440 D53 -1.79129 -0.01747 0.00000 -0.17213 -0.17221 -1.96350 D54 1.19338 -0.01111 0.00000 -0.12678 -0.12738 1.06600 D55 2.62095 -0.00021 0.00000 -0.01001 -0.01019 2.61076 D56 2.41500 -0.00092 0.00000 -0.02108 -0.02118 2.39382 D57 1.33257 -0.00882 0.00000 -0.08798 -0.08785 1.24472 D58 -1.96594 -0.00245 0.00000 -0.04262 -0.04302 -2.00896 Item Value Threshold Converged? Maximum Force 0.017472 0.000450 NO RMS Force 0.005301 0.000300 NO Maximum Displacement 0.183025 0.001800 NO RMS Displacement 0.049895 0.001200 NO Predicted change in Energy=-3.209071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136142 0.673488 1.349122 2 6 0 -0.181274 -0.672658 1.388735 3 1 0 0.005605 1.192543 2.297721 4 1 0 -0.550443 -1.008684 2.358386 5 6 0 0.475546 1.549323 0.251048 6 1 0 -0.228766 2.331205 -0.011235 7 1 0 1.384955 1.418827 -0.303094 8 6 0 -0.201944 -1.642601 0.332886 9 1 0 -1.169135 -1.945767 -0.051456 10 1 0 0.682123 -1.747877 -0.275358 11 6 0 -0.247855 1.063176 -1.809795 12 1 0 -1.186099 1.205716 -1.289674 13 1 0 0.172879 1.977645 -2.253471 14 1 0 1.344753 -0.368369 -1.500560 15 6 0 0.404950 -0.195342 -2.009675 16 1 0 -0.003590 -1.040284 -2.552455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383630 0.000000 3 H 1.089173 2.083303 0.000000 4 H 2.078393 1.090607 2.271183 0.000000 5 C 1.445008 2.581268 2.130025 3.469427 0.000000 6 H 2.175260 3.314417 2.585104 4.107729 1.084521 7 H 2.201109 3.112823 2.952634 4.089260 1.072906 8 C 2.551726 1.433887 3.455675 2.150802 3.264057 9 H 3.244359 2.161210 4.092388 2.658617 3.874550 10 H 2.966486 2.161193 3.965411 3.000372 3.345341 11 C 3.205942 3.639800 4.117361 4.664536 2.237571 12 H 2.999139 3.422256 3.780177 4.314623 2.291933 13 H 3.831560 4.518317 4.621441 5.541713 2.558844 14 H 3.266022 3.281673 4.319341 4.346635 2.738831 15 C 3.479748 3.481477 4.543057 4.544696 2.856521 16 H 4.263665 3.962284 5.339457 4.941296 3.846461 6 7 8 9 10 6 H 0.000000 7 H 1.876622 0.000000 8 C 3.988768 3.506431 0.000000 9 H 4.379315 4.231689 1.084014 0.000000 10 H 4.187886 3.243880 1.078248 1.875220 0.000000 11 C 2.200699 2.250046 3.451727 3.604754 3.334873 12 H 1.953873 2.762079 3.422597 3.386047 3.639066 13 H 2.305199 2.363340 4.464965 4.695001 4.248738 14 H 3.461466 2.151653 2.716149 3.302683 1.960419 15 C 3.283108 2.545265 2.819658 3.062083 2.344151 16 H 4.227935 3.610389 2.954204 2.904030 2.481141 11 12 13 14 15 11 C 0.000000 12 H 1.082194 0.000000 13 H 1.100054 1.836192 0.000000 14 H 2.163642 2.987880 2.728359 0.000000 15 C 1.431774 2.238929 2.198902 1.082758 0.000000 16 H 2.244049 2.835041 3.037833 1.837383 1.084177 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 -1.200369 -1.031695 -0.074784 2 6 0 -1.734817 0.234027 0.088755 3 1 0 -1.912894 -1.841611 0.075691 4 1 0 -2.785811 0.232918 0.380017 5 6 0 0.157981 -1.483713 -0.271282 6 1 0 0.623976 -2.053044 0.525523 7 1 0 0.698400 -1.246375 -1.167244 8 6 0 -1.092275 1.515049 0.042336 9 1 0 -0.913924 2.021648 0.983949 10 1 0 -0.494439 1.750583 -0.823537 11 6 0 1.854812 -0.229479 0.473287 12 1 0 1.348176 -0.463239 1.400551 13 1 0 2.622359 -0.958788 0.174790 14 1 0 1.184240 0.846682 -1.279870 15 6 0 1.648527 0.952817 -0.307483 16 1 0 1.826763 1.969192 0.025163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4653380 2.7939585 1.8711849 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4428063757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.52D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.001080 0.003897 -0.011554 Ang= 1.40 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.388444858 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 6.37D+02 2.26D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.39D+02 2.53D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D+00 1.72D-01. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.49D-03 4.37D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.08D-06 1.45D-04. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.64D-10 2.98D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.88D-13 8.60D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 85.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.002494427 -0.002612297 -0.005647114 2 6 0.005205960 -0.000095650 -0.004999797 3 1 -0.009298800 0.002522262 -0.000277666 4 1 -0.008923285 0.001211234 -0.000731065 5 6 -0.014592147 -0.018691683 -0.025249878 6 1 0.018949171 0.022471356 0.020547457 7 1 0.009445239 0.009807497 0.001606810 8 6 0.006705554 0.032592615 -0.009528366 9 1 0.001431746 -0.018111574 0.005212939 10 1 -0.000046222 -0.007916428 -0.005180080 11 6 0.019940030 -0.003666822 0.033484645 12 1 -0.022513457 -0.010581368 -0.029570689 13 1 0.004102756 -0.002321265 0.013723517 14 1 0.016637661 0.005676900 -0.022667618 15 6 -0.021669780 -0.007231182 0.022749748 16 1 -0.007868854 -0.003053595 0.006527158 ------------------------------------------------------------------- Cartesian Forces: Max 0.033484645 RMS 0.014290622 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016491086 RMS 0.004787611 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02970 -0.00380 -0.00085 0.00233 0.00380 Eigenvalues --- 0.00427 0.00469 0.00705 0.00779 0.00846 Eigenvalues --- 0.00997 0.01296 0.01554 0.01754 0.02306 Eigenvalues --- 0.02723 0.03334 0.03777 0.04441 0.04579 Eigenvalues --- 0.04640 0.04766 0.05635 0.05897 0.06556 Eigenvalues --- 0.11266 0.12421 0.13526 0.27645 0.28592 Eigenvalues --- 0.30402 0.32083 0.32789 0.33628 0.34195 Eigenvalues --- 0.34635 0.35774 0.35953 0.36531 0.37113 Eigenvalues --- 0.37279 0.465141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D9 D58 D15 1 0.42184 0.30036 0.24046 -0.23494 -0.20395 D6 D57 D55 A13 D50 1 0.18293 -0.17856 -0.17652 0.17648 -0.16640 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04419 0.06350 -0.00382 -0.02970 2 R2 0.00121 -0.00122 0.01500 -0.00380 3 R3 0.00934 -0.07472 -0.02681 -0.00085 4 R4 0.00096 -0.00255 0.00435 0.00233 5 R5 0.01364 -0.06370 -0.01548 0.00380 6 R6 0.00457 0.00282 -0.00714 0.00427 7 R7 -0.02026 0.00648 0.01354 0.00469 8 R8 -0.35131 0.42184 -0.01922 0.00705 9 R9 -0.10070 0.11059 -0.00534 0.00779 10 R10 0.03475 -0.00361 -0.00750 0.00846 11 R11 -0.09430 0.02466 0.00914 0.00997 12 R12 0.00544 0.00089 0.00631 0.01296 13 R13 0.01721 0.00954 -0.00635 0.01554 14 R14 -0.46351 0.30036 -0.00328 0.01754 15 R15 0.05303 0.07047 -0.00045 0.02306 16 R16 -0.16961 0.04518 -0.00427 0.02723 17 R17 -0.00890 0.00519 0.01356 0.03334 18 R18 -0.01500 -0.00358 -0.00660 0.03777 19 R19 0.03908 -0.07774 -0.00408 0.04441 20 R20 0.02102 0.00209 0.00915 0.04579 21 R21 0.00432 0.00165 0.00388 0.04640 22 A1 0.00899 -0.01659 -0.00005 0.04766 23 A2 -0.01061 -0.00714 0.01011 0.05635 24 A3 0.00359 0.01819 -0.00852 0.05897 25 A4 0.01031 -0.01716 -0.00419 0.06556 26 A5 -0.00624 0.00600 0.00175 0.11266 27 A6 -0.00397 0.00630 -0.00145 0.12421 28 A7 -0.00932 0.01280 0.00144 0.13526 29 A8 -0.01322 0.01035 -0.00473 0.27645 30 A9 -0.02928 0.03111 0.00073 0.28592 31 A10 0.02595 -0.02680 0.00347 0.30402 32 A11 0.05512 -0.03998 -0.00335 0.32083 33 A12 0.10978 -0.13482 -0.00206 0.32789 34 A13 -0.16298 0.17648 0.00234 0.33628 35 A14 -0.09142 0.12416 -0.00134 0.34195 36 A15 -0.11530 0.15343 0.00121 0.34635 37 A16 -0.08712 0.12295 0.00212 0.35774 38 A17 -0.00368 -0.00309 -0.00016 0.35953 39 A18 0.00829 -0.00836 -0.00152 0.36531 40 A19 0.05115 0.00178 0.00270 0.37113 41 A20 0.00008 0.02668 -0.00028 0.37279 42 A21 0.00788 -0.01003 -0.00364 0.46514 43 A22 0.02014 0.05259 0.000001000.00000 44 A23 0.13476 -0.11750 0.000001000.00000 45 A24 -0.16585 0.15648 0.000001000.00000 46 A25 -0.19305 0.15431 0.000001000.00000 47 A26 0.06361 -0.04030 0.000001000.00000 48 A27 0.03762 -0.06857 0.000001000.00000 49 A28 0.01948 -0.03850 0.000001000.00000 50 A29 0.03339 -0.04160 0.000001000.00000 51 A30 0.00717 -0.01177 0.000001000.00000 52 A31 -0.01208 0.02295 0.000001000.00000 53 A32 -0.00270 -0.00184 0.000001000.00000 54 A33 0.01122 0.01613 0.000001000.00000 55 A34 0.14158 -0.00642 0.000001000.00000 56 A35 -0.01877 -0.05521 0.000001000.00000 57 A36 0.07956 -0.01879 0.000001000.00000 58 A37 -0.03980 -0.03606 0.000001000.00000 59 A38 0.04615 0.01018 0.000001000.00000 60 A39 -0.04475 -0.00101 0.000001000.00000 61 A40 0.01143 -0.01416 0.000001000.00000 62 D1 -0.00529 -0.02707 0.000001000.00000 63 D2 -0.00419 -0.08782 0.000001000.00000 64 D3 -0.02613 0.02873 0.000001000.00000 65 D4 -0.02503 -0.03203 0.000001000.00000 66 D5 0.02574 0.00436 0.000001000.00000 67 D6 -0.14124 0.18293 0.000001000.00000 68 D7 -0.02370 0.03210 0.000001000.00000 69 D8 0.00469 0.06189 0.000001000.00000 70 D9 -0.16230 0.24046 0.000001000.00000 71 D10 -0.04476 0.08963 0.000001000.00000 72 D11 0.04068 -0.09492 0.000001000.00000 73 D12 0.21907 -0.14086 0.000001000.00000 74 D13 0.06781 -0.01991 0.000001000.00000 75 D14 0.04248 -0.15801 0.000001000.00000 76 D15 0.22087 -0.20395 0.000001000.00000 77 D16 0.06960 -0.08300 0.000001000.00000 78 D17 0.05650 -0.05543 0.000001000.00000 79 D18 0.02017 -0.03500 0.000001000.00000 80 D19 -0.11493 0.12787 0.000001000.00000 81 D20 -0.15126 0.14830 0.000001000.00000 82 D21 0.02051 0.02352 0.000001000.00000 83 D22 0.02004 0.02465 0.000001000.00000 84 D23 0.03011 -0.00123 0.000001000.00000 85 D24 0.00213 0.03058 0.000001000.00000 86 D25 0.00166 0.03171 0.000001000.00000 87 D26 0.01173 0.00582 0.000001000.00000 88 D27 0.06080 -0.03291 0.000001000.00000 89 D28 0.06033 -0.03179 0.000001000.00000 90 D29 0.07040 -0.05767 0.000001000.00000 91 D30 -0.04570 0.04864 0.000001000.00000 92 D31 -0.03577 0.02976 0.000001000.00000 93 D32 0.13814 0.00191 0.000001000.00000 94 D33 0.14806 -0.01697 0.000001000.00000 95 D34 -0.03885 0.00752 0.000001000.00000 96 D35 0.02531 0.01396 0.000001000.00000 97 D36 0.01110 0.02103 0.000001000.00000 98 D37 -0.02335 0.02161 0.000001000.00000 99 D38 0.04081 0.02805 0.000001000.00000 100 D39 0.02660 0.03512 0.000001000.00000 101 D40 -0.09821 0.02001 0.000001000.00000 102 D41 -0.03404 0.02645 0.000001000.00000 103 D42 -0.04826 0.03352 0.000001000.00000 104 D43 -0.08649 0.01343 0.000001000.00000 105 D44 -0.03210 0.04801 0.000001000.00000 106 D45 0.06037 -0.07065 0.000001000.00000 107 D46 -0.11321 -0.07270 0.000001000.00000 108 D47 0.03093 -0.12908 0.000001000.00000 109 D48 0.09013 -0.09277 0.000001000.00000 110 D49 -0.07834 -0.11002 0.000001000.00000 111 D50 0.06579 -0.16640 0.000001000.00000 112 D51 -0.03019 0.00340 0.000001000.00000 113 D52 -0.03529 0.01861 0.000001000.00000 114 D53 -0.20377 0.00135 0.000001000.00000 115 D54 -0.05963 -0.05503 0.000001000.00000 116 D55 0.11639 -0.17652 0.000001000.00000 117 D56 0.11129 -0.16131 0.000001000.00000 118 D57 -0.05719 -0.17856 0.000001000.00000 119 D58 0.08695 -0.23494 0.000001000.00000 RFO step: Lambda0=4.846624947D-04 Lambda=-4.75985079D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.04408737 RMS(Int)= 0.00210489 Iteration 2 RMS(Cart)= 0.00171002 RMS(Int)= 0.00110012 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00110011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61468 -0.00246 0.00000 0.01194 0.01206 2.62674 R2 2.05824 0.00207 0.00000 0.00202 0.00202 2.06026 R3 2.73067 -0.00494 0.00000 -0.02216 -0.02170 2.70897 R4 2.06095 0.00199 0.00000 0.00251 0.00251 2.06346 R5 2.70965 -0.00455 0.00000 -0.03043 -0.03072 2.67893 R6 2.04945 -0.00107 0.00000 0.00346 0.00346 2.05290 R7 2.02750 -0.00073 0.00000 0.00154 0.00187 2.02937 R8 4.22840 -0.00465 0.00000 -0.11659 -0.11659 4.11181 R9 4.25197 -0.00018 0.00000 -0.01655 -0.01528 4.23669 R10 5.21957 0.01023 0.00000 0.12997 0.12849 5.34806 R11 4.46607 -0.00754 0.00000 -0.06862 -0.06778 4.39828 R12 2.04849 0.00193 0.00000 0.00296 0.00296 2.05145 R13 2.03759 0.00191 0.00000 0.00348 0.00407 2.04167 R14 5.32838 -0.01248 0.00000 0.03914 0.03798 5.36636 R15 3.70465 0.00465 0.00000 0.04428 0.04542 3.75008 R16 4.42980 -0.00624 0.00000 -0.03841 -0.03899 4.39081 R17 2.04505 -0.00221 0.00000 0.00006 0.00121 2.04626 R18 2.07880 0.00073 0.00000 -0.00227 -0.00284 2.07597 R19 2.70566 -0.00400 0.00000 -0.02386 -0.02415 2.68151 R20 2.04612 0.00199 0.00000 0.00272 0.00290 2.04902 R21 2.04880 0.00207 0.00000 0.00170 0.00170 2.05050 A1 1.99459 -0.00058 0.00000 -0.00600 -0.00613 1.98846 A2 2.29873 0.00184 0.00000 0.00760 0.00761 2.30635 A3 1.98355 -0.00139 0.00000 -0.00462 -0.00483 1.97872 A4 1.98545 -0.00073 0.00000 -0.00492 -0.00459 1.98086 A5 2.26574 0.00281 0.00000 0.00886 0.00796 2.27370 A6 2.02794 -0.00218 0.00000 -0.00602 -0.00568 2.02226 A7 2.05807 -0.00197 0.00000 -0.01401 -0.01573 2.04234 A8 2.11513 0.00125 0.00000 0.02755 0.02670 2.14183 A9 2.08549 -0.00661 0.00000 -0.02197 -0.02337 2.06212 A10 2.10975 0.00088 0.00000 -0.01037 -0.01822 2.09152 A11 1.29110 0.01051 0.00000 0.09024 0.09270 1.38380 A12 1.34068 0.00210 0.00000 0.04397 0.04475 1.38543 A13 2.40921 -0.00505 0.00000 -0.04317 -0.04238 2.36683 A14 1.43036 -0.00071 0.00000 -0.04391 -0.04469 1.38568 A15 0.93337 -0.00005 0.00000 -0.03072 -0.03027 0.90311 A16 1.53355 -0.00202 0.00000 -0.04921 -0.05015 1.48340 A17 0.71678 -0.00155 0.00000 -0.01449 -0.01535 0.70143 A18 2.05231 0.00000 0.00000 -0.00754 -0.00701 2.04530 A19 2.05964 0.00143 0.00000 0.00962 0.00782 2.06746 A20 1.83533 -0.00212 0.00000 -0.02525 -0.02506 1.81026 A21 2.09930 0.00030 0.00000 -0.00168 -0.00068 2.09862 A22 1.61183 0.00294 0.00000 0.06103 0.06098 1.67281 A23 0.93351 0.00297 0.00000 -0.03751 -0.03736 0.89615 A24 2.16636 -0.00187 0.00000 0.06665 0.06598 2.23234 A25 1.82941 -0.00478 0.00000 0.04443 0.04441 1.87382 A26 1.37864 0.00731 0.00000 0.08318 0.08415 1.46278 A27 1.63805 -0.00390 0.00000 -0.02612 -0.02692 1.61113 A28 1.74381 0.00274 0.00000 0.02645 0.02700 1.77080 A29 1.47219 0.00266 0.00000 0.02084 0.02085 1.49304 A30 1.99978 -0.00115 0.00000 -0.00287 -0.00288 1.99690 A31 2.18727 0.00057 0.00000 -0.00581 -0.01001 2.17726 A32 2.09441 0.00017 0.00000 0.00318 0.00294 2.09735 A33 1.81012 -0.00095 0.00000 -0.01988 -0.02064 1.78948 A34 1.28091 0.00736 0.00000 0.04387 0.04379 1.32470 A35 1.50556 -0.00113 0.00000 -0.02073 -0.02037 1.48519 A36 2.13268 0.00072 0.00000 -0.02986 -0.03069 2.10199 A37 1.46942 -0.00104 0.00000 -0.00837 -0.00835 1.46107 A38 2.06073 0.00212 0.00000 0.00394 0.00440 2.06513 A39 2.19335 -0.00076 0.00000 0.00166 0.00107 2.19443 A40 2.02409 -0.00083 0.00000 -0.00555 -0.00548 2.01861 D1 0.03605 0.00069 0.00000 0.00422 0.00444 0.04049 D2 3.07593 -0.00075 0.00000 -0.02226 -0.02184 3.05409 D3 -2.97516 0.00215 0.00000 0.03585 0.03580 -2.93936 D4 0.06472 0.00072 0.00000 0.00937 0.00952 0.07424 D5 1.95595 0.01011 0.00000 0.14432 0.14520 2.10115 D6 -1.16239 0.00195 0.00000 -0.01021 -0.00968 -1.17207 D7 0.44445 0.00130 0.00000 0.04977 0.04974 0.49418 D8 -1.05589 0.01152 0.00000 0.17588 0.17651 -0.87939 D9 2.10895 0.00336 0.00000 0.02135 0.02163 2.13058 D10 -2.56740 0.00271 0.00000 0.08133 0.08104 -2.48636 D11 -1.82330 -0.00535 0.00000 -0.10329 -0.10333 -1.92663 D12 0.92159 -0.00075 0.00000 -0.10265 -0.10317 0.81843 D13 -0.06185 -0.00309 0.00000 -0.04830 -0.04826 -0.11011 D14 1.21454 -0.00674 0.00000 -0.13022 -0.13004 1.08450 D15 -2.32375 -0.00213 0.00000 -0.12958 -0.12988 -2.45363 D16 2.97599 -0.00448 0.00000 -0.07523 -0.07498 2.90101 D17 2.04547 -0.00588 0.00000 0.00014 0.00077 2.04624 D18 2.47006 -0.00557 0.00000 0.00823 0.00975 2.47982 D19 -1.07219 -0.01424 0.00000 -0.15893 -0.15837 -1.23056 D20 -0.64759 -0.01393 0.00000 -0.15083 -0.14939 -0.79698 D21 1.09019 -0.00092 0.00000 -0.05362 -0.05244 1.03775 D22 3.08519 -0.00149 0.00000 -0.05293 -0.05231 3.03288 D23 -1.07975 -0.00176 0.00000 -0.05116 -0.05130 -1.13104 D24 -0.88909 -0.00428 0.00000 -0.08338 -0.08082 -0.96991 D25 1.10591 -0.00484 0.00000 -0.08269 -0.08070 1.02521 D26 -3.05903 -0.00512 0.00000 -0.08092 -0.07968 -3.13871 D27 -3.12320 0.00133 0.00000 -0.00015 -0.00064 -3.12384 D28 -1.12820 0.00076 0.00000 0.00055 -0.00052 -1.12872 D29 0.99005 0.00049 0.00000 0.00232 0.00050 0.99055 D30 -1.17155 0.00111 0.00000 0.06032 0.06065 -1.11090 D31 -1.54547 0.00233 0.00000 0.06227 0.06283 -1.48265 D32 1.56230 0.00579 0.00000 0.05970 0.05942 1.62172 D33 1.18837 0.00701 0.00000 0.06166 0.06160 1.24997 D34 -0.63882 0.00239 0.00000 0.05321 0.05346 -0.58536 D35 1.37944 0.00576 0.00000 0.06720 0.06750 1.44694 D36 -2.83519 0.00355 0.00000 0.05866 0.05863 -2.77656 D37 1.44560 0.00295 0.00000 0.06060 0.06086 1.50646 D38 -2.81932 0.00632 0.00000 0.07459 0.07490 -2.74442 D39 -0.75077 0.00411 0.00000 0.06605 0.06603 -0.68473 D40 -2.62639 -0.00076 0.00000 0.02264 0.02263 -2.60376 D41 -0.60813 0.00261 0.00000 0.03663 0.03667 -0.57146 D42 1.46043 0.00040 0.00000 0.02809 0.02780 1.48823 D43 0.60120 -0.00045 0.00000 0.01786 0.01752 0.61873 D44 -1.64930 0.00097 0.00000 0.03318 0.03270 -1.61660 D45 0.85931 0.00267 0.00000 0.00935 0.00984 0.86915 D46 -0.50673 -0.00555 0.00000 -0.03146 -0.03045 -0.53718 D47 2.52277 0.00030 0.00000 -0.03124 -0.03083 2.49194 D48 1.04305 0.00197 0.00000 0.01462 0.01463 1.05768 D49 -0.10605 -0.00546 0.00000 -0.02536 -0.02514 -0.13119 D50 2.92345 0.00040 0.00000 -0.02514 -0.02552 2.89793 D51 -0.59746 -0.00826 0.00000 -0.11069 -0.11094 -0.70840 D52 -0.81440 -0.00907 0.00000 -0.11152 -0.11145 -0.92586 D53 -1.96350 -0.01649 0.00000 -0.15150 -0.15123 -2.11473 D54 1.06600 -0.01064 0.00000 -0.15128 -0.15161 0.91439 D55 2.61076 -0.00021 0.00000 -0.00443 -0.00462 2.60614 D56 2.39382 -0.00102 0.00000 -0.00527 -0.00514 2.38868 D57 1.24472 -0.00844 0.00000 -0.04524 -0.04491 1.19981 D58 -2.00896 -0.00259 0.00000 -0.04502 -0.04529 -2.05425 Item Value Threshold Converged? Maximum Force 0.016491 0.000450 NO RMS Force 0.004788 0.000300 NO Maximum Displacement 0.175834 0.001800 NO RMS Displacement 0.044498 0.001200 NO Predicted change in Energy=-2.675948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130795 0.676626 1.313644 2 6 0 -0.191384 -0.674480 1.366917 3 1 0 -0.056585 1.212963 2.244159 4 1 0 -0.620971 -0.982216 2.322467 5 6 0 0.500007 1.535314 0.226755 6 1 0 -0.137906 2.394068 0.037638 7 1 0 1.423426 1.427034 -0.310667 8 6 0 -0.178107 -1.660591 0.348543 9 1 0 -1.138335 -2.038814 0.011811 10 1 0 0.687943 -1.725308 -0.294140 11 6 0 -0.246185 1.055216 -1.759985 12 1 0 -1.217392 1.165456 -1.294006 13 1 0 0.161128 1.982474 -2.185556 14 1 0 1.368022 -0.360884 -1.564535 15 6 0 0.394911 -0.185838 -2.009627 16 1 0 -0.041517 -1.030676 -2.532292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390009 0.000000 3 H 1.090242 2.085705 0.000000 4 H 2.081978 1.091935 2.267923 0.000000 5 C 1.433523 2.580926 2.117456 3.462160 0.000000 6 H 2.156385 3.344522 2.504067 4.105251 1.086350 7 H 2.207350 3.136601 2.960303 4.113082 1.073895 8 C 2.547435 1.417630 3.444625 2.133704 3.269324 9 H 3.267886 2.143464 4.089941 2.592913 3.937608 10 H 2.943580 2.153268 3.953570 3.018620 3.307310 11 C 3.119718 3.573845 4.011733 4.577991 2.175875 12 H 2.975971 3.393902 3.724022 4.248186 2.323568 13 H 3.735045 4.450139 4.501324 5.451911 2.476699 14 H 3.300162 3.335191 4.360349 4.410320 2.749133 15 C 3.443506 3.461729 4.500577 4.520318 2.823972 16 H 4.211388 3.918312 5.277179 4.889458 3.806559 6 7 8 9 10 6 H 0.000000 7 H 1.869285 0.000000 8 C 4.066760 3.540183 0.000000 9 H 4.544444 4.321889 1.085578 0.000000 10 H 4.214422 3.237046 1.080403 1.878080 0.000000 11 C 2.244036 2.241958 3.438915 3.675353 3.279117 12 H 2.109041 2.830071 3.429960 3.461034 3.603685 13 H 2.280663 2.327471 4.450692 4.763169 4.195549 14 H 3.524845 2.184469 2.782017 3.403254 1.984455 15 C 3.336331 2.558450 2.839756 3.141747 2.323517 16 H 4.282838 3.622432 2.952061 2.948188 2.454374 11 12 13 14 15 11 C 0.000000 12 H 1.082835 0.000000 13 H 1.098554 1.833766 0.000000 14 H 2.156201 3.014509 2.708059 0.000000 15 C 1.418993 2.222078 2.187963 1.084294 0.000000 16 H 2.233672 2.781911 3.039796 1.836293 1.085079 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 -1.132636 -1.062543 -0.071090 2 6 0 -1.724255 0.184974 0.089574 3 1 0 -1.801020 -1.898820 0.135142 4 1 0 -2.758178 0.134921 0.437164 5 6 0 0.226903 -1.461491 -0.288998 6 1 0 0.673168 -2.118681 0.452018 7 1 0 0.760011 -1.236325 -1.193622 8 6 0 -1.161381 1.483504 0.007910 9 1 0 -1.078336 2.047111 0.931994 10 1 0 -0.519726 1.714695 -0.830004 11 6 0 1.808487 -0.183313 0.485138 12 1 0 1.337769 -0.378272 1.440621 13 1 0 2.588670 -0.905197 0.207620 14 1 0 1.228243 0.895218 -1.289487 15 6 0 1.620729 0.994530 -0.283611 16 1 0 1.742323 2.011388 0.075012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4647716 2.8499835 1.8985093 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4122344588 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 0.000545 0.004502 -0.016446 Ang= 1.96 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.414992808 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+02 2.18D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D+02 2.10D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.60D-01 1.54D-01. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-03 3.67D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.48D-07 1.29D-04. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-10 2.36D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.43D-13 7.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 83.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.004186435 -0.000372214 -0.001168795 2 6 0.004259134 -0.001599915 -0.001549465 3 1 -0.009725444 0.001707647 -0.001550329 4 1 -0.009416946 0.002073492 -0.002242392 5 6 -0.015851198 -0.014611790 -0.026883840 6 1 0.019172482 0.017782342 0.018865922 7 1 0.008832489 0.006415351 0.002220881 8 6 0.006115536 0.030195890 -0.010946988 9 1 0.003790817 -0.018321994 0.006283093 10 1 -0.001509792 -0.006462183 -0.004968657 11 6 0.016806448 -0.001054143 0.032812627 12 1 -0.019366884 -0.008485954 -0.027617311 13 1 0.003834837 -0.002207584 0.012388768 14 1 0.013818657 0.006345288 -0.022334362 15 6 -0.017592634 -0.009052643 0.019057983 16 1 -0.007353935 -0.002351590 0.007632863 ------------------------------------------------------------------- Cartesian Forces: Max 0.032812627 RMS 0.013279321 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015198853 RMS 0.004381306 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03024 -0.00200 0.00056 0.00258 0.00424 Eigenvalues --- 0.00502 0.00567 0.00806 0.00909 0.00918 Eigenvalues --- 0.01158 0.01317 0.01667 0.01756 0.02143 Eigenvalues --- 0.02680 0.03272 0.03774 0.04414 0.04486 Eigenvalues --- 0.04752 0.04894 0.05604 0.05984 0.06819 Eigenvalues --- 0.11710 0.12748 0.13722 0.26893 0.28847 Eigenvalues --- 0.29913 0.32785 0.33086 0.33932 0.34134 Eigenvalues --- 0.34877 0.35930 0.36321 0.36514 0.37610 Eigenvalues --- 0.38415 0.459911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D9 D58 D6 1 0.46461 0.28224 0.24423 -0.23599 0.18963 D55 D57 D15 A15 D56 1 -0.18226 -0.17924 -0.17578 0.16424 -0.16329 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04607 0.06667 -0.00312 -0.03024 2 R2 0.00102 -0.00040 0.00761 -0.00200 3 R3 0.01040 -0.07972 -0.02372 0.00056 4 R4 0.00071 -0.00250 0.00560 0.00258 5 R5 0.01685 -0.06144 0.01327 0.00424 6 R6 0.00428 0.00067 0.00130 0.00502 7 R7 -0.01868 0.00294 -0.01881 0.00567 8 R8 -0.34143 0.46461 0.00420 0.00806 9 R9 -0.09745 0.12813 -0.01911 0.00909 10 R10 0.02060 0.00741 0.00824 0.00918 11 R11 -0.08493 0.02481 0.00915 0.01158 12 R12 0.00520 0.00027 0.01180 0.01317 13 R13 0.01424 0.00945 0.00725 0.01667 14 R14 -0.46664 0.28224 -0.00351 0.01756 15 R15 0.04772 0.07365 -0.00121 0.02143 16 R16 -0.16648 0.05303 -0.00339 0.02680 17 R17 -0.00782 0.00246 0.01241 0.03272 18 R18 -0.01679 -0.00523 -0.00499 0.03774 19 R19 0.04194 -0.08034 0.00433 0.04414 20 R20 0.02032 0.00138 0.00505 0.04486 21 R21 0.00418 0.00232 0.00003 0.04752 22 A1 0.00871 -0.01680 0.00245 0.04894 23 A2 -0.00971 -0.00446 -0.00836 0.05604 24 A3 0.00385 0.01481 0.00294 0.05984 25 A4 0.00976 -0.01564 0.00194 0.06819 26 A5 -0.00411 0.00460 0.00117 0.11710 27 A6 -0.00521 0.00577 -0.00097 0.12748 28 A7 -0.01216 0.01643 0.00095 0.13722 29 A8 -0.01883 0.02001 -0.00259 0.26893 30 A9 -0.03008 0.02489 0.00093 0.28847 31 A10 0.01296 -0.01423 0.00073 0.29913 32 A11 0.05390 -0.04016 0.00160 0.32785 33 A12 0.10816 -0.14601 0.00176 0.33086 34 A13 -0.15666 0.16321 -0.00012 0.33932 35 A14 -0.08908 0.14368 0.00154 0.34134 36 A15 -0.11104 0.16424 0.00072 0.34877 37 A16 -0.08360 0.13298 -0.00140 0.35930 38 A17 -0.00467 -0.00431 -0.00011 0.36321 39 A18 0.00839 -0.00333 0.00068 0.36514 40 A19 0.05638 -0.00100 -0.00137 0.37610 41 A20 0.00061 0.03242 -0.00090 0.38415 42 A21 0.00291 -0.00752 -0.00182 0.45991 43 A22 0.01723 0.04589 0.000001000.00000 44 A23 0.13987 -0.10630 0.000001000.00000 45 A24 -0.17769 0.14035 0.000001000.00000 46 A25 -0.20096 0.14233 0.000001000.00000 47 A26 0.06014 -0.04609 0.000001000.00000 48 A27 0.03958 -0.07569 0.000001000.00000 49 A28 0.01711 -0.04038 0.000001000.00000 50 A29 0.03044 -0.03759 0.000001000.00000 51 A30 0.00394 -0.00900 0.000001000.00000 52 A31 -0.01644 0.02605 0.000001000.00000 53 A32 -0.00643 0.00926 0.000001000.00000 54 A33 0.01514 0.01501 0.000001000.00000 55 A34 0.13909 -0.01099 0.000001000.00000 56 A35 -0.01966 -0.05021 0.000001000.00000 57 A36 0.08563 -0.01677 0.000001000.00000 58 A37 -0.04010 -0.03583 0.000001000.00000 59 A38 0.04417 0.01407 0.000001000.00000 60 A39 -0.04324 -0.00578 0.000001000.00000 61 A40 0.01219 -0.01330 0.000001000.00000 62 D1 -0.00665 -0.03409 0.000001000.00000 63 D2 -0.00253 -0.08660 0.000001000.00000 64 D3 -0.03107 0.01849 0.000001000.00000 65 D4 -0.02695 -0.03401 0.000001000.00000 66 D5 0.01466 -0.00338 0.000001000.00000 67 D6 -0.14188 0.18963 0.000001000.00000 68 D7 -0.03014 0.02461 0.000001000.00000 69 D8 -0.01001 0.05122 0.000001000.00000 70 D9 -0.16655 0.24423 0.000001000.00000 71 D10 -0.05482 0.07922 0.000001000.00000 72 D11 0.04923 -0.08809 0.000001000.00000 73 D12 0.22757 -0.12099 0.000001000.00000 74 D13 0.07323 -0.01574 0.000001000.00000 75 D14 0.05432 -0.14288 0.000001000.00000 76 D15 0.23266 -0.17578 0.000001000.00000 77 D16 0.07832 -0.07053 0.000001000.00000 78 D17 0.05859 -0.07346 0.000001000.00000 79 D18 0.02453 -0.06087 0.000001000.00000 80 D19 -0.10410 0.12710 0.000001000.00000 81 D20 -0.13816 0.13969 0.000001000.00000 82 D21 0.02770 0.02242 0.000001000.00000 83 D22 0.02740 0.02121 0.000001000.00000 84 D23 0.03405 0.00402 0.000001000.00000 85 D24 0.01567 0.02293 0.000001000.00000 86 D25 0.01536 0.02171 0.000001000.00000 87 D26 0.02202 0.00453 0.000001000.00000 88 D27 0.05845 -0.02695 0.000001000.00000 89 D28 0.05815 -0.02817 0.000001000.00000 90 D29 0.06480 -0.04535 0.000001000.00000 91 D30 -0.05626 0.04013 0.000001000.00000 92 D31 -0.03888 0.01844 0.000001000.00000 93 D32 0.12949 0.00723 0.000001000.00000 94 D33 0.14687 -0.01446 0.000001000.00000 95 D34 -0.04389 -0.00441 0.000001000.00000 96 D35 0.01655 0.00629 0.000001000.00000 97 D36 0.00381 0.01136 0.000001000.00000 98 D37 -0.02897 0.01604 0.000001000.00000 99 D38 0.03147 0.02674 0.000001000.00000 100 D39 0.01874 0.03181 0.000001000.00000 101 D40 -0.10008 0.00982 0.000001000.00000 102 D41 -0.03963 0.02052 0.000001000.00000 103 D42 -0.05237 0.02559 0.000001000.00000 104 D43 -0.08603 0.00233 0.000001000.00000 105 D44 -0.03497 0.03831 0.000001000.00000 106 D45 0.06330 -0.06938 0.000001000.00000 107 D46 -0.10955 -0.06636 0.000001000.00000 108 D47 0.03839 -0.12311 0.000001000.00000 109 D48 0.08651 -0.08608 0.000001000.00000 110 D49 -0.07766 -0.10203 0.000001000.00000 111 D50 0.07028 -0.15878 0.000001000.00000 112 D51 -0.01942 0.01019 0.000001000.00000 113 D52 -0.02811 0.02916 0.000001000.00000 114 D53 -0.19227 0.01321 0.000001000.00000 115 D54 -0.04433 -0.04354 0.000001000.00000 116 D55 0.11934 -0.18226 0.000001000.00000 117 D56 0.11066 -0.16329 0.000001000.00000 118 D57 -0.05351 -0.17924 0.000001000.00000 119 D58 0.09443 -0.23599 0.000001000.00000 RFO step: Lambda0=3.187061571D-04 Lambda=-4.34317938D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.04198365 RMS(Int)= 0.00193144 Iteration 2 RMS(Cart)= 0.00162548 RMS(Int)= 0.00098693 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00098692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62674 -0.00128 0.00000 0.01212 0.01214 2.63888 R2 2.06026 0.00119 0.00000 0.00071 0.00071 2.06097 R3 2.70897 -0.00291 0.00000 -0.01440 -0.01398 2.69499 R4 2.06346 0.00115 0.00000 0.00114 0.00114 2.06460 R5 2.67893 -0.00248 0.00000 -0.02475 -0.02513 2.65381 R6 2.05290 -0.00048 0.00000 0.00347 0.00347 2.05637 R7 2.02937 -0.00014 0.00000 0.00344 0.00386 2.03323 R8 4.11181 -0.00516 0.00000 -0.11396 -0.11370 3.99811 R9 4.23669 -0.00026 0.00000 -0.01380 -0.01278 4.22390 R10 5.34806 0.00920 0.00000 0.11676 0.11562 5.46368 R11 4.39828 -0.00649 0.00000 -0.04031 -0.03962 4.35866 R12 2.05145 0.00107 0.00000 0.00173 0.00173 2.05318 R13 2.04167 0.00087 0.00000 0.00242 0.00340 2.04506 R14 5.36636 -0.01104 0.00000 0.08710 0.08555 5.45191 R15 3.75008 0.00479 0.00000 0.04707 0.04853 3.79861 R16 4.39081 -0.00585 0.00000 -0.02009 -0.02047 4.37034 R17 2.04626 -0.00145 0.00000 0.00047 0.00143 2.04770 R18 2.07597 0.00033 0.00000 -0.00240 -0.00306 2.07290 R19 2.68151 -0.00212 0.00000 -0.01555 -0.01582 2.66569 R20 2.04902 0.00119 0.00000 0.00111 0.00089 2.04991 R21 2.05050 0.00111 0.00000 0.00070 0.00070 2.05120 A1 1.98846 -0.00035 0.00000 -0.00435 -0.00437 1.98409 A2 2.30635 0.00083 0.00000 0.00403 0.00398 2.31033 A3 1.97872 -0.00066 0.00000 -0.00270 -0.00284 1.97588 A4 1.98086 -0.00056 0.00000 -0.00280 -0.00237 1.97848 A5 2.27370 0.00201 0.00000 0.00556 0.00455 2.27825 A6 2.02226 -0.00158 0.00000 -0.00446 -0.00398 2.01828 A7 2.04234 -0.00152 0.00000 -0.01622 -0.01814 2.02420 A8 2.14183 0.00138 0.00000 0.02061 0.01946 2.16129 A9 2.06212 -0.00523 0.00000 -0.01196 -0.01316 2.04896 A10 2.09152 -0.00076 0.00000 -0.02097 -0.02687 2.06465 A11 1.38380 0.00912 0.00000 0.07911 0.08133 1.46513 A12 1.38543 0.00224 0.00000 0.04427 0.04482 1.43025 A13 2.36683 -0.00387 0.00000 -0.02976 -0.02883 2.33800 A14 1.38568 -0.00140 0.00000 -0.04842 -0.04906 1.33662 A15 0.90311 -0.00047 0.00000 -0.03013 -0.02945 0.87365 A16 1.48340 -0.00238 0.00000 -0.05357 -0.05406 1.42934 A17 0.70143 -0.00146 0.00000 -0.01532 -0.01591 0.68552 A18 2.04530 0.00000 0.00000 -0.00554 -0.00518 2.04012 A19 2.06746 0.00171 0.00000 0.00453 0.00220 2.06966 A20 1.81026 -0.00156 0.00000 -0.02355 -0.02302 1.78724 A21 2.09862 0.00005 0.00000 -0.00241 -0.00077 2.09785 A22 1.67281 0.00314 0.00000 0.06523 0.06480 1.73761 A23 0.89615 0.00241 0.00000 -0.05159 -0.05147 0.84469 A24 2.23234 -0.00147 0.00000 0.08130 0.08085 2.31319 A25 1.87382 -0.00385 0.00000 0.06542 0.06561 1.93943 A26 1.46278 0.00672 0.00000 0.07881 0.08012 1.54291 A27 1.61113 -0.00326 0.00000 -0.01845 -0.01914 1.59199 A28 1.77080 0.00234 0.00000 0.02838 0.02897 1.79977 A29 1.49304 0.00205 0.00000 0.01789 0.01809 1.51113 A30 1.99690 -0.00070 0.00000 -0.00191 -0.00232 1.99458 A31 2.17726 -0.00038 0.00000 -0.01524 -0.01938 2.15789 A32 2.09735 0.00007 0.00000 0.00218 0.00178 2.09913 A33 1.78948 -0.00067 0.00000 -0.02962 -0.03032 1.75916 A34 1.32470 0.00672 0.00000 0.02930 0.02920 1.35390 A35 1.48519 -0.00139 0.00000 -0.01616 -0.01592 1.46926 A36 2.10199 0.00054 0.00000 -0.04471 -0.04558 2.05641 A37 1.46107 -0.00116 0.00000 -0.00405 -0.00436 1.45671 A38 2.06513 0.00138 0.00000 0.00401 0.00456 2.06969 A39 2.19443 -0.00035 0.00000 -0.00207 -0.00280 2.19163 A40 2.01861 -0.00056 0.00000 -0.00402 -0.00413 2.01448 D1 0.04049 0.00061 0.00000 0.00048 0.00077 0.04126 D2 3.05409 -0.00090 0.00000 -0.01700 -0.01661 3.03747 D3 -2.93936 0.00218 0.00000 0.02605 0.02614 -2.91322 D4 0.07424 0.00067 0.00000 0.00857 0.00876 0.08300 D5 2.10115 0.00985 0.00000 0.13306 0.13391 2.23507 D6 -1.17207 0.00189 0.00000 -0.01359 -0.01323 -1.18530 D7 0.49418 0.00205 0.00000 0.04936 0.04941 0.54359 D8 -0.87939 0.01139 0.00000 0.15865 0.15930 -0.72008 D9 2.13058 0.00343 0.00000 0.01200 0.01216 2.14273 D10 -2.48636 0.00359 0.00000 0.07494 0.07480 -2.41156 D11 -1.92663 -0.00614 0.00000 -0.10444 -0.10428 -2.03091 D12 0.81843 -0.00152 0.00000 -0.11403 -0.11417 0.70426 D13 -0.11011 -0.00333 0.00000 -0.04304 -0.04307 -0.15318 D14 1.08450 -0.00761 0.00000 -0.12214 -0.12187 0.96263 D15 -2.45363 -0.00299 0.00000 -0.13173 -0.13176 -2.58539 D16 2.90101 -0.00481 0.00000 -0.06074 -0.06066 2.84036 D17 2.04624 -0.00429 0.00000 0.00973 0.01024 2.05648 D18 2.47982 -0.00386 0.00000 0.02502 0.02631 2.50613 D19 -1.23056 -0.01252 0.00000 -0.14044 -0.13934 -1.36989 D20 -0.79698 -0.01208 0.00000 -0.12515 -0.12326 -0.92024 D21 1.03775 -0.00130 0.00000 -0.05747 -0.05634 0.98141 D22 3.03288 -0.00171 0.00000 -0.05791 -0.05726 2.97562 D23 -1.13104 -0.00208 0.00000 -0.05563 -0.05576 -1.18680 D24 -0.96991 -0.00394 0.00000 -0.07831 -0.07637 -1.04628 D25 1.02521 -0.00434 0.00000 -0.07874 -0.07729 0.94793 D26 -3.13871 -0.00472 0.00000 -0.07647 -0.07578 3.06869 D27 -3.12384 0.00085 0.00000 -0.01259 -0.01272 -3.13657 D28 -1.12872 0.00045 0.00000 -0.01303 -0.01364 -1.14236 D29 0.99055 0.00007 0.00000 -0.01075 -0.01214 0.97841 D30 -1.11090 0.00078 0.00000 0.07111 0.07211 -1.03878 D31 -1.48265 0.00219 0.00000 0.06902 0.06921 -1.41344 D32 1.62172 0.00554 0.00000 0.06055 0.06089 1.68261 D33 1.24997 0.00695 0.00000 0.05846 0.05798 1.30795 D34 -0.58536 0.00298 0.00000 0.05126 0.05172 -0.53364 D35 1.44694 0.00535 0.00000 0.06407 0.06455 1.51149 D36 -2.77656 0.00367 0.00000 0.05839 0.05850 -2.71806 D37 1.50646 0.00364 0.00000 0.06149 0.06197 1.56843 D38 -2.74442 0.00601 0.00000 0.07430 0.07480 -2.66962 D39 -0.68473 0.00433 0.00000 0.06862 0.06875 -0.61598 D40 -2.60376 -0.00015 0.00000 0.02146 0.02149 -2.58226 D41 -0.57146 0.00222 0.00000 0.03427 0.03432 -0.53713 D42 1.48823 0.00054 0.00000 0.02859 0.02827 1.51650 D43 0.61873 0.00015 0.00000 0.01160 0.01155 0.63028 D44 -1.61660 0.00117 0.00000 0.03109 0.03060 -1.58600 D45 0.86915 0.00217 0.00000 0.00564 0.00599 0.87513 D46 -0.53718 -0.00536 0.00000 -0.01334 -0.01234 -0.54952 D47 2.49194 -0.00016 0.00000 -0.03692 -0.03654 2.45540 D48 1.05768 0.00147 0.00000 0.01341 0.01322 1.07090 D49 -0.13119 -0.00523 0.00000 -0.01127 -0.01106 -0.14225 D50 2.89793 -0.00003 0.00000 -0.03485 -0.03526 2.86268 D51 -0.70840 -0.00766 0.00000 -0.10823 -0.10823 -0.81663 D52 -0.92586 -0.00849 0.00000 -0.10253 -0.10229 -1.02815 D53 -2.11473 -0.01520 0.00000 -0.12720 -0.12656 -2.24129 D54 0.91439 -0.01000 0.00000 -0.15079 -0.15076 0.76363 D55 2.60614 -0.00025 0.00000 0.00194 0.00173 2.60787 D56 2.38868 -0.00107 0.00000 0.00763 0.00768 2.39636 D57 1.19981 -0.00778 0.00000 -0.01704 -0.01660 1.18321 D58 -2.05425 -0.00258 0.00000 -0.04063 -0.04080 -2.09505 Item Value Threshold Converged? Maximum Force 0.015199 0.000450 NO RMS Force 0.004381 0.000300 NO Maximum Displacement 0.176073 0.001800 NO RMS Displacement 0.042272 0.001200 NO Predicted change in Energy=-2.191871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121607 0.679246 1.285732 2 6 0 -0.204022 -0.676878 1.355868 3 1 0 -0.115325 1.234165 2.194235 4 1 0 -0.682941 -0.959292 2.296358 5 6 0 0.518563 1.517599 0.202486 6 1 0 -0.049800 2.437224 0.078396 7 1 0 1.458350 1.425334 -0.313199 8 6 0 -0.157551 -1.678680 0.372819 9 1 0 -1.103018 -2.131988 0.088084 10 1 0 0.681637 -1.695219 -0.310299 11 6 0 -0.240895 1.053291 -1.716853 12 1 0 -1.240723 1.125402 -1.305370 13 1 0 0.148229 1.994544 -2.124150 14 1 0 1.385545 -0.353168 -1.630930 15 6 0 0.391320 -0.169725 -2.024092 16 1 0 -0.073128 -1.011511 -2.527959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396433 0.000000 3 H 1.090619 2.088734 0.000000 4 H 2.086497 1.092539 2.268010 0.000000 5 C 1.426125 2.582276 2.109316 3.458743 0.000000 6 H 2.139516 3.369473 2.434834 4.105672 1.088184 7 H 2.213619 3.157303 2.966517 4.132960 1.075938 8 C 2.543846 1.404334 3.435696 2.119801 3.271444 9 H 3.291975 2.129041 4.091747 2.535380 3.995260 10 H 2.915310 2.144184 3.935623 3.032873 3.257567 11 C 3.047431 3.526537 3.917281 4.511292 2.115708 12 H 2.961218 3.377152 3.677715 4.198752 2.350008 13 H 3.654861 4.401261 4.392730 5.381159 2.403717 14 H 3.342205 3.398893 4.405011 4.479912 2.759138 15 C 3.427598 3.469260 4.474581 4.521475 2.796588 16 H 4.176220 3.900414 5.229144 4.862986 3.768531 6 7 8 9 10 6 H 0.000000 7 H 1.857898 0.000000 8 C 4.127827 3.566042 0.000000 9 H 4.689036 4.401838 1.086495 0.000000 10 H 4.214637 3.215765 1.082201 1.880018 0.000000 11 C 2.274798 2.235194 3.440544 3.761258 3.222385 12 H 2.248107 2.891255 3.442739 3.545598 3.555494 13 H 2.255302 2.306503 4.452069 4.846428 4.145953 14 H 3.573276 2.214675 2.855369 3.508869 2.010138 15 C 3.378050 2.570976 2.885028 3.247278 2.312683 16 H 4.322893 3.631638 2.977709 3.026520 2.440316 11 12 13 14 15 11 C 0.000000 12 H 1.083594 0.000000 13 H 1.096934 1.831665 0.000000 14 H 2.151934 3.031410 2.699253 0.000000 15 C 1.410624 2.203968 2.180175 1.084764 0.000000 16 H 2.224735 2.724774 3.041122 1.834613 1.085448 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 -1.073275 -1.089480 -0.067224 2 6 0 -1.722290 0.136888 0.090335 3 1 0 -1.694349 -1.949465 0.186042 4 1 0 -2.737801 0.042382 0.482059 5 6 0 0.290828 -1.431570 -0.303925 6 1 0 0.723683 -2.162921 0.375713 7 1 0 0.812587 -1.214808 -1.219580 8 6 0 -1.234529 1.448872 -0.023427 9 1 0 -1.253087 2.059663 0.874939 10 1 0 -0.539661 1.675540 -0.821511 11 6 0 1.769526 -0.146299 0.494668 12 1 0 1.328282 -0.296225 1.472932 13 1 0 2.561350 -0.862303 0.242447 14 1 0 1.275406 0.949821 -1.290041 15 6 0 1.610506 1.033704 -0.261749 16 1 0 1.678996 2.045628 0.124925 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4832793 2.8701764 1.9127409 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0365360638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.000149 0.004538 -0.015486 Ang= -1.85 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.436730073 A.U. after 16 cycles NFock= 16 Conv=0.33D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.25D+02 2.15D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.74D+01 1.85D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.45D-01 1.28D-01. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.58D-04 3.49D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.28D-07 1.20D-04. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.90D-10 2.12D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.14D-13 6.55D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 82.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.004797019 0.000744089 0.001410641 2 6 0.003198710 -0.002181682 0.000692562 3 1 -0.009439828 0.001079818 -0.002280663 4 1 -0.009071720 0.002407952 -0.003091006 5 6 -0.015587049 -0.010040347 -0.025957842 6 1 0.018447641 0.013384135 0.016724593 7 1 0.007933062 0.003361851 0.002843286 8 6 0.004973806 0.028239484 -0.011318737 9 1 0.005826437 -0.017660637 0.006598890 10 1 -0.002421819 -0.006020934 -0.004567940 11 6 0.013256906 -0.000323181 0.030658441 12 1 -0.016153535 -0.006160750 -0.025295804 13 1 0.003494491 -0.001926903 0.010728091 14 1 0.011826360 0.006688134 -0.021170815 15 6 -0.014402374 -0.009731873 0.016087868 16 1 -0.006678109 -0.001859158 0.007938435 ------------------------------------------------------------------- Cartesian Forces: Max 0.030658441 RMS 0.012098817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013800397 RMS 0.003993872 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02963 -0.00057 0.00115 0.00307 0.00463 Eigenvalues --- 0.00524 0.00687 0.00823 0.00957 0.01052 Eigenvalues --- 0.01354 0.01379 0.01720 0.01790 0.01986 Eigenvalues --- 0.02693 0.03291 0.03765 0.04285 0.04452 Eigenvalues --- 0.04781 0.05158 0.05552 0.06092 0.07117 Eigenvalues --- 0.12163 0.12992 0.13930 0.26082 0.29003 Eigenvalues --- 0.29212 0.32777 0.33091 0.34104 0.34232 Eigenvalues --- 0.34889 0.35736 0.36291 0.36539 0.38666 Eigenvalues --- 0.40036 0.458581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D9 D58 D6 1 0.49802 0.25613 0.24540 -0.23819 0.19564 D55 D57 A15 D56 A14 1 -0.18906 -0.18588 0.17125 -0.16856 0.15919 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04791 0.06647 -0.00254 -0.02963 2 R2 0.00097 0.00028 0.00082 -0.00057 3 R3 0.01040 -0.08310 0.01639 0.00115 4 R4 0.00063 -0.00245 0.00864 0.00307 5 R5 0.01937 -0.05628 0.01144 0.00463 6 R6 0.00394 -0.00122 0.00089 0.00524 7 R7 -0.01749 -0.00132 -0.02185 0.00687 8 R8 -0.33253 0.49802 -0.00104 0.00823 9 R9 -0.09687 0.14469 -0.00976 0.00957 10 R10 0.00566 0.02245 -0.01534 0.01052 11 R11 -0.08057 0.02092 0.00907 0.01354 12 R12 0.00502 -0.00031 0.01587 0.01379 13 R13 0.01112 0.00891 0.00535 0.01720 14 R14 -0.46928 0.25613 -0.00548 0.01790 15 R15 0.03834 0.07791 -0.00261 0.01986 16 R16 -0.16835 0.05751 -0.00150 0.02693 17 R17 -0.00672 -0.00021 -0.01115 0.03291 18 R18 -0.01910 -0.00685 -0.00290 0.03765 19 R19 0.04335 -0.08184 0.00462 0.04285 20 R20 0.02119 0.00094 -0.00124 0.04452 21 R21 0.00411 0.00279 -0.00071 0.04781 22 A1 0.00814 -0.01706 -0.00266 0.05158 23 A2 -0.00824 -0.00147 -0.00542 0.05552 24 A3 0.00380 0.01180 0.00143 0.06092 25 A4 0.00876 -0.01376 0.00115 0.07117 26 A5 -0.00135 0.00214 0.00069 0.12163 27 A6 -0.00666 0.00662 -0.00062 0.12992 28 A7 -0.01459 0.02112 0.00060 0.13930 29 A8 -0.02406 0.03113 -0.00152 0.26082 30 A9 -0.03080 0.01857 0.00036 0.29003 31 A10 0.00359 -0.00261 0.00052 0.29212 32 A11 0.05127 -0.04125 0.00008 0.32777 33 A12 0.10577 -0.15359 0.00103 0.33091 34 A13 -0.15059 0.14957 0.00030 0.34104 35 A14 -0.08649 0.15919 0.00098 0.34232 36 A15 -0.10702 0.17125 -0.00072 0.34889 37 A16 -0.07910 0.13828 -0.00045 0.35736 38 A17 -0.00497 -0.00615 0.00016 0.36291 39 A18 0.00897 0.00043 0.00071 0.36539 40 A19 0.06217 -0.00223 -0.00129 0.38666 41 A20 0.00038 0.03729 -0.00030 0.40036 42 A21 -0.00247 -0.00635 -0.00051 0.45858 43 A22 0.01297 0.03643 0.000001000.00000 44 A23 0.14429 -0.09394 0.000001000.00000 45 A24 -0.18823 0.12395 0.000001000.00000 46 A25 -0.20857 0.12839 0.000001000.00000 47 A26 0.05638 -0.04991 0.000001000.00000 48 A27 0.04085 -0.08468 0.000001000.00000 49 A28 0.01336 -0.04243 0.000001000.00000 50 A29 0.02627 -0.03395 0.000001000.00000 51 A30 0.00043 -0.00584 0.000001000.00000 52 A31 -0.01942 0.03023 0.000001000.00000 53 A32 -0.01010 0.02222 0.000001000.00000 54 A33 0.01987 0.01625 0.000001000.00000 55 A34 0.13793 -0.01191 0.000001000.00000 56 A35 -0.02351 -0.04717 0.000001000.00000 57 A36 0.09228 -0.01236 0.000001000.00000 58 A37 -0.04272 -0.03662 0.000001000.00000 59 A38 0.04347 0.01739 0.000001000.00000 60 A39 -0.04074 -0.01037 0.000001000.00000 61 A40 0.01341 -0.01262 0.000001000.00000 62 D1 -0.00770 -0.04131 0.000001000.00000 63 D2 -0.00155 -0.08525 0.000001000.00000 64 D3 -0.03504 0.00626 0.000001000.00000 65 D4 -0.02890 -0.03769 0.000001000.00000 66 D5 0.00345 -0.00858 0.000001000.00000 67 D6 -0.14051 0.19564 0.000001000.00000 68 D7 -0.03536 0.02064 0.000001000.00000 69 D8 -0.02416 0.04118 0.000001000.00000 70 D9 -0.16812 0.24540 0.000001000.00000 71 D10 -0.06297 0.07040 0.000001000.00000 72 D11 0.05819 -0.07833 0.000001000.00000 73 D12 0.23269 -0.10061 0.000001000.00000 74 D13 0.07734 -0.01247 0.000001000.00000 75 D14 0.06549 -0.12446 0.000001000.00000 76 D15 0.23998 -0.14674 0.000001000.00000 77 D16 0.08464 -0.05859 0.000001000.00000 78 D17 0.05805 -0.08682 0.000001000.00000 79 D18 0.02694 -0.08321 0.000001000.00000 80 D19 -0.09183 0.12547 0.000001000.00000 81 D20 -0.12294 0.12907 0.000001000.00000 82 D21 0.03380 0.02166 0.000001000.00000 83 D22 0.03397 0.01706 0.000001000.00000 84 D23 0.03740 0.00881 0.000001000.00000 85 D24 0.02763 0.01684 0.000001000.00000 86 D25 0.02780 0.01224 0.000001000.00000 87 D26 0.03123 0.00399 0.000001000.00000 88 D27 0.05688 -0.02090 0.000001000.00000 89 D28 0.05705 -0.02549 0.000001000.00000 90 D29 0.06048 -0.03374 0.000001000.00000 91 D30 -0.06489 0.03175 0.000001000.00000 92 D31 -0.03925 0.00671 0.000001000.00000 93 D32 0.11894 0.01036 0.000001000.00000 94 D33 0.14458 -0.01468 0.000001000.00000 95 D34 -0.04825 -0.01408 0.000001000.00000 96 D35 0.00745 0.00017 0.000001000.00000 97 D36 -0.00317 0.00393 0.000001000.00000 98 D37 -0.03390 0.01138 0.000001000.00000 99 D38 0.02180 0.02563 0.000001000.00000 100 D39 0.01118 0.02939 0.000001000.00000 101 D40 -0.10147 0.00204 0.000001000.00000 102 D41 -0.04577 0.01630 0.000001000.00000 103 D42 -0.05639 0.02005 0.000001000.00000 104 D43 -0.08548 -0.00464 0.000001000.00000 105 D44 -0.03717 0.03155 0.000001000.00000 106 D45 0.06573 -0.06772 0.000001000.00000 107 D46 -0.10739 -0.06454 0.000001000.00000 108 D47 0.04265 -0.11685 0.000001000.00000 109 D48 0.08264 -0.08057 0.000001000.00000 110 D49 -0.07787 -0.09790 0.000001000.00000 111 D50 0.07218 -0.15020 0.000001000.00000 112 D51 -0.00749 0.01437 0.000001000.00000 113 D52 -0.02010 0.03487 0.000001000.00000 114 D53 -0.18061 0.01754 0.000001000.00000 115 D54 -0.03056 -0.03476 0.000001000.00000 116 D55 0.11998 -0.18906 0.000001000.00000 117 D56 0.10738 -0.16856 0.000001000.00000 118 D57 -0.05313 -0.18588 0.000001000.00000 119 D58 0.09691 -0.23819 0.000001000.00000 RFO step: Lambda0=2.156249629D-04 Lambda=-3.88586393D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.03685409 RMS(Int)= 0.00159999 Iteration 2 RMS(Cart)= 0.00134948 RMS(Int)= 0.00086475 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00086475 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63888 -0.00074 0.00000 0.01060 0.01058 2.64945 R2 2.06097 0.00070 0.00000 0.00015 0.00015 2.06112 R3 2.69499 -0.00162 0.00000 -0.00766 -0.00726 2.68773 R4 2.06460 0.00069 0.00000 0.00028 0.00028 2.06488 R5 2.65381 -0.00107 0.00000 -0.01801 -0.01842 2.63538 R6 2.05637 -0.00023 0.00000 0.00273 0.00273 2.05910 R7 2.03323 0.00012 0.00000 0.00392 0.00439 2.03762 R8 3.99811 -0.00510 0.00000 -0.09689 -0.09652 3.90159 R9 4.22390 -0.00020 0.00000 -0.01406 -0.01336 4.21054 R10 5.46368 0.00815 0.00000 0.09321 0.09235 5.55603 R11 4.35866 -0.00526 0.00000 -0.01984 -0.01930 4.33936 R12 2.05318 0.00057 0.00000 0.00091 0.00091 2.05409 R13 2.04506 0.00021 0.00000 0.00244 0.00376 2.04882 R14 5.45191 -0.00980 0.00000 0.12953 0.12753 5.57945 R15 3.79861 0.00476 0.00000 0.06613 0.06779 3.86640 R16 4.37034 -0.00529 0.00000 -0.00333 -0.00307 4.36727 R17 2.04770 -0.00094 0.00000 0.00083 0.00160 2.04929 R18 2.07290 0.00019 0.00000 -0.00162 -0.00213 2.07078 R19 2.66569 -0.00086 0.00000 -0.00852 -0.00867 2.65703 R20 2.04991 0.00092 0.00000 0.00051 -0.00048 2.04942 R21 2.05120 0.00061 0.00000 0.00043 0.00043 2.05163 A1 1.98409 -0.00021 0.00000 -0.00400 -0.00394 1.98015 A2 2.31033 0.00018 0.00000 0.00341 0.00329 2.31361 A3 1.97588 -0.00017 0.00000 -0.00175 -0.00179 1.97409 A4 1.97848 -0.00042 0.00000 -0.00156 -0.00108 1.97740 A5 2.27825 0.00140 0.00000 0.00271 0.00165 2.27989 A6 2.01828 -0.00112 0.00000 -0.00204 -0.00149 2.01679 A7 2.02420 -0.00129 0.00000 -0.01579 -0.01741 2.00679 A8 2.16129 0.00125 0.00000 0.01095 0.00994 2.17122 A9 2.04896 -0.00428 0.00000 -0.00276 -0.00339 2.04557 A10 2.06465 -0.00169 0.00000 -0.02397 -0.02749 2.03717 A11 1.46513 0.00795 0.00000 0.06307 0.06454 1.52967 A12 1.43025 0.00223 0.00000 0.03660 0.03686 1.46711 A13 2.33800 -0.00277 0.00000 -0.01633 -0.01564 2.32236 A14 1.33662 -0.00176 0.00000 -0.04322 -0.04360 1.29302 A15 0.87365 -0.00061 0.00000 -0.02294 -0.02224 0.85141 A16 1.42934 -0.00246 0.00000 -0.04880 -0.04897 1.38037 A17 0.68552 -0.00135 0.00000 -0.01380 -0.01412 0.67140 A18 2.04012 0.00002 0.00000 -0.00444 -0.00432 2.03580 A19 2.06966 0.00185 0.00000 -0.00090 -0.00375 2.06592 A20 1.78724 -0.00109 0.00000 -0.02064 -0.01964 1.76760 A21 2.09785 -0.00010 0.00000 -0.00333 -0.00113 2.09672 A22 1.73761 0.00309 0.00000 0.06469 0.06370 1.80132 A23 0.84469 0.00208 0.00000 -0.06489 -0.06478 0.77990 A24 2.31319 -0.00129 0.00000 0.09085 0.09043 2.40362 A25 1.93943 -0.00326 0.00000 0.08568 0.08606 2.02549 A26 1.54291 0.00616 0.00000 0.06925 0.07043 1.61334 A27 1.59199 -0.00273 0.00000 -0.01306 -0.01350 1.57849 A28 1.79977 0.00202 0.00000 0.02761 0.02802 1.82779 A29 1.51113 0.00158 0.00000 0.01316 0.01335 1.52448 A30 1.99458 -0.00046 0.00000 -0.00350 -0.00406 1.99052 A31 2.15789 -0.00097 0.00000 -0.01908 -0.02240 2.13549 A32 2.09913 -0.00008 0.00000 -0.00031 -0.00078 2.09835 A33 1.75916 -0.00055 0.00000 -0.03838 -0.03884 1.72032 A34 1.35390 0.00610 0.00000 0.02056 0.02051 1.37441 A35 1.46926 -0.00141 0.00000 -0.01215 -0.01222 1.45704 A36 2.05641 0.00037 0.00000 -0.05523 -0.05618 2.00023 A37 1.45671 -0.00112 0.00000 -0.00666 -0.00711 1.44959 A38 2.06969 0.00095 0.00000 0.00457 0.00525 2.07494 A39 2.19163 -0.00014 0.00000 -0.00572 -0.00665 2.18498 A40 2.01448 -0.00031 0.00000 -0.00315 -0.00361 2.01088 D1 0.04126 0.00052 0.00000 -0.00610 -0.00579 0.03547 D2 3.03747 -0.00089 0.00000 -0.01417 -0.01391 3.02357 D3 -2.91322 0.00202 0.00000 0.01111 0.01137 -2.90185 D4 0.08300 0.00061 0.00000 0.00304 0.00325 0.08625 D5 2.23507 0.00928 0.00000 0.10872 0.10921 2.34428 D6 -1.18530 0.00186 0.00000 -0.01431 -0.01412 -1.19942 D7 0.54359 0.00243 0.00000 0.04027 0.04030 0.58389 D8 -0.72008 0.01078 0.00000 0.12606 0.12650 -0.59358 D9 2.14273 0.00336 0.00000 0.00303 0.00317 2.14590 D10 -2.41156 0.00392 0.00000 0.05760 0.05759 -2.35397 D11 -2.03091 -0.00639 0.00000 -0.08829 -0.08785 -2.11876 D12 0.70426 -0.00189 0.00000 -0.11122 -0.11083 0.59342 D13 -0.15318 -0.00337 0.00000 -0.02562 -0.02577 -0.17895 D14 0.96263 -0.00777 0.00000 -0.09646 -0.09608 0.86655 D15 -2.58539 -0.00327 0.00000 -0.11939 -0.11906 -2.70446 D16 2.84036 -0.00475 0.00000 -0.03379 -0.03400 2.80635 D17 2.05648 -0.00322 0.00000 0.01344 0.01380 2.07028 D18 2.50613 -0.00266 0.00000 0.03429 0.03502 2.54116 D19 -1.36989 -0.01072 0.00000 -0.11086 -0.10985 -1.47974 D20 -0.92024 -0.01016 0.00000 -0.09001 -0.08862 -1.00886 D21 0.98141 -0.00135 0.00000 -0.05246 -0.05160 0.92981 D22 2.97562 -0.00170 0.00000 -0.05495 -0.05451 2.92110 D23 -1.18680 -0.00222 0.00000 -0.05438 -0.05464 -1.24144 D24 -1.04628 -0.00348 0.00000 -0.06730 -0.06605 -1.11233 D25 0.94793 -0.00382 0.00000 -0.06979 -0.06896 0.87896 D26 3.06869 -0.00435 0.00000 -0.06922 -0.06909 2.99961 D27 -3.13657 0.00048 0.00000 -0.02107 -0.02088 3.12573 D28 -1.14236 0.00014 0.00000 -0.02356 -0.02380 -1.16616 D29 0.97841 -0.00038 0.00000 -0.02299 -0.02392 0.95448 D30 -1.03878 0.00051 0.00000 0.09175 0.09395 -0.94483 D31 -1.41344 0.00203 0.00000 0.07514 0.07465 -1.33878 D32 1.68261 0.00522 0.00000 0.06780 0.06936 1.75196 D33 1.30795 0.00674 0.00000 0.05119 0.05006 1.35801 D34 -0.53364 0.00328 0.00000 0.03527 0.03572 -0.49792 D35 1.51149 0.00496 0.00000 0.04780 0.04853 1.56003 D36 -2.71806 0.00366 0.00000 0.04343 0.04359 -2.67446 D37 1.56843 0.00404 0.00000 0.04671 0.04717 1.61560 D38 -2.66962 0.00572 0.00000 0.05924 0.05998 -2.60964 D39 -0.61598 0.00442 0.00000 0.05486 0.05504 -0.56094 D40 -2.58226 0.00024 0.00000 0.00443 0.00446 -2.57780 D41 -0.53713 0.00192 0.00000 0.01696 0.01728 -0.51986 D42 1.51650 0.00062 0.00000 0.01259 0.01234 1.52884 D43 0.63028 0.00050 0.00000 -0.01077 -0.01007 0.62021 D44 -1.58600 0.00122 0.00000 0.01372 0.01330 -1.57270 D45 0.87513 0.00176 0.00000 0.00599 0.00630 0.88143 D46 -0.54952 -0.00504 0.00000 0.00200 0.00289 -0.54663 D47 2.45540 -0.00042 0.00000 -0.03779 -0.03741 2.41799 D48 1.07090 0.00098 0.00000 0.02017 0.01950 1.09040 D49 -0.14225 -0.00502 0.00000 -0.00051 -0.00027 -0.14252 D50 2.86268 -0.00039 0.00000 -0.04030 -0.04058 2.82209 D51 -0.81663 -0.00700 0.00000 -0.09328 -0.09305 -0.90968 D52 -1.02815 -0.00780 0.00000 -0.07659 -0.07667 -1.10482 D53 -2.24129 -0.01380 0.00000 -0.09727 -0.09645 -2.33774 D54 0.76363 -0.00918 0.00000 -0.13706 -0.13676 0.62687 D55 2.60787 -0.00029 0.00000 0.00753 0.00740 2.61527 D56 2.39636 -0.00109 0.00000 0.02423 0.02378 2.42013 D57 1.18321 -0.00709 0.00000 0.00355 0.00400 1.18721 D58 -2.09505 -0.00246 0.00000 -0.03624 -0.03631 -2.13136 Item Value Threshold Converged? Maximum Force 0.013800 0.000450 NO RMS Force 0.003994 0.000300 NO Maximum Displacement 0.156878 0.001800 NO RMS Displacement 0.036917 0.001200 NO Predicted change in Energy=-1.540053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111233 0.679948 1.266468 2 6 0 -0.215935 -0.680405 1.356391 3 1 0 -0.161842 1.251724 2.154232 4 1 0 -0.723992 -0.942039 2.287731 5 6 0 0.528804 1.499254 0.181450 6 1 0 0.021776 2.461033 0.109363 7 1 0 1.483938 1.416504 -0.312029 8 6 0 -0.146434 -1.696029 0.403215 9 1 0 -1.075092 -2.211037 0.171101 10 1 0 0.655207 -1.664106 -0.326045 11 6 0 -0.232934 1.053954 -1.685141 12 1 0 -1.255830 1.086529 -1.326490 13 1 0 0.135011 2.010568 -2.072833 14 1 0 1.404205 -0.341023 -1.695210 15 6 0 0.398153 -0.147981 -2.051234 16 1 0 -0.088420 -0.986550 -2.539841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402029 0.000000 3 H 1.090699 2.091076 0.000000 4 H 2.090794 1.092688 2.268575 0.000000 5 C 1.422284 2.585737 2.104787 3.459166 0.000000 6 H 2.125832 3.388248 2.382778 4.108815 1.089630 7 H 2.217766 3.173362 2.969544 4.146859 1.078263 8 C 2.541036 1.394585 3.428636 2.110325 3.273371 9 H 3.311342 2.117994 4.093598 2.492739 4.042134 10 H 2.885583 2.134748 3.914257 3.042268 3.206303 11 C 2.995050 3.501316 3.845120 4.473124 2.064631 12 H 2.959324 3.376579 3.652331 4.178580 2.372581 13 H 3.594725 4.373109 4.304886 5.335756 2.344847 14 H 3.389055 3.471643 4.450567 4.555685 2.770343 15 C 3.431462 3.503212 4.467518 4.551522 2.777649 16 H 4.159935 3.910321 5.200921 4.869433 3.737059 6 7 8 9 10 6 H 0.000000 7 H 1.845679 0.000000 8 C 4.170829 3.585743 0.000000 9 H 4.799497 4.465546 1.086976 0.000000 10 H 4.196140 3.190165 1.084190 1.881548 0.000000 11 C 2.294557 2.228122 3.454146 3.849030 3.166037 12 H 2.362882 2.940126 3.459085 3.626208 3.495561 13 H 2.231081 2.296290 4.466418 4.931687 4.101841 14 H 3.608201 2.237956 2.940053 3.623118 2.046011 15 C 3.408342 2.579026 2.952516 3.371264 2.311058 16 H 4.349282 3.634574 3.027921 3.134022 2.431657 11 12 13 14 15 11 C 0.000000 12 H 1.084439 0.000000 13 H 1.095809 1.829020 0.000000 14 H 2.150880 3.041322 2.698783 0.000000 15 C 1.406038 2.187448 2.174636 1.084508 0.000000 16 H 2.216992 2.670715 3.041501 1.832494 1.085674 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 -1.031933 -1.105656 -0.064743 2 6 0 -1.728742 0.101275 0.088428 3 1 0 -1.614286 -1.982444 0.221143 4 1 0 -2.731372 -0.028201 0.503078 5 6 0 0.337030 -1.401340 -0.312536 6 1 0 0.757767 -2.189552 0.311160 7 1 0 0.847669 -1.191398 -1.238723 8 6 0 -1.299101 1.421224 -0.045772 9 1 0 -1.410651 2.061131 0.825774 10 1 0 -0.544348 1.643999 -0.791552 11 6 0 1.740705 -0.124984 0.501902 12 1 0 1.322394 -0.225535 1.497348 13 1 0 2.536869 -0.843678 0.277404 14 1 0 1.330535 0.993265 -1.289065 15 6 0 1.624207 1.059195 -0.247160 16 1 0 1.652426 2.064129 0.162717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166333 2.8526582 1.9120006 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2551949329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.000481 0.004109 -0.010864 Ang= -1.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.452020357 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.33D+02 2.19D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 8.34D+01 1.77D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.21D-01 1.15D-01. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.14D-04 3.64D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.86D-07 1.11D-04. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.58D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.74D-13 5.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 82.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.004704738 0.001150006 0.002620326 2 6 0.002349534 -0.002290942 0.001938298 3 1 -0.008841976 0.000642549 -0.002606281 4 1 -0.008354541 0.002405112 -0.003367877 5 6 -0.014218537 -0.006231685 -0.023554289 6 1 0.017086837 0.009956607 0.014498873 7 1 0.006899252 0.001006735 0.003262743 8 6 0.003705232 0.026960486 -0.011337545 9 1 0.007310685 -0.016664464 0.006366456 10 1 -0.002895307 -0.006279263 -0.004008698 11 6 0.010056265 -0.000332144 0.027448061 12 1 -0.013204980 -0.004039122 -0.022712869 13 1 0.003129470 -0.001661611 0.009146993 14 1 0.010702461 0.006918906 -0.019585650 15 6 -0.012492133 -0.010033163 0.014200335 16 1 -0.005936999 -0.001508008 0.007691126 ------------------------------------------------------------------- Cartesian Forces: Max 0.027448061 RMS 0.010932280 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012433296 RMS 0.003631630 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02856 0.00060 0.00149 0.00343 0.00477 Eigenvalues --- 0.00520 0.00758 0.00824 0.00999 0.01135 Eigenvalues --- 0.01437 0.01573 0.01730 0.01845 0.01858 Eigenvalues --- 0.02733 0.03370 0.03780 0.04148 0.04452 Eigenvalues --- 0.04812 0.05285 0.05650 0.06211 0.07382 Eigenvalues --- 0.12518 0.13160 0.14119 0.25381 0.28141 Eigenvalues --- 0.29221 0.32367 0.33038 0.34185 0.34388 Eigenvalues --- 0.34766 0.35729 0.36230 0.36551 0.39158 Eigenvalues --- 0.41271 0.462131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 D9 D58 R14 D6 1 0.52172 0.24578 -0.23983 0.22397 0.20073 D55 D57 D56 A15 A14 1 -0.19495 -0.19456 -0.17535 0.17526 0.17041 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04933 0.06456 -0.00174 -0.02856 2 R2 0.00100 0.00079 -0.00541 0.00060 3 R3 0.00963 -0.08585 0.01083 0.00149 4 R4 0.00066 -0.00236 0.00661 0.00343 5 R5 0.02096 -0.05043 0.01141 0.00477 6 R6 0.00368 -0.00256 0.00208 0.00520 7 R7 -0.01687 -0.00521 -0.02056 0.00758 8 R8 -0.32687 0.52172 -0.00252 0.00824 9 R9 -0.09803 0.15824 -0.00886 0.00999 10 R10 -0.00722 0.03770 -0.00974 0.01135 11 R11 -0.08018 0.01499 0.02008 0.01437 12 R12 0.00488 -0.00077 0.00279 0.01573 13 R13 0.00724 0.00766 0.00490 0.01730 14 R14 -0.47104 0.22397 -0.00520 0.01845 15 R15 0.02498 0.08179 0.00589 0.01858 16 R16 -0.17575 0.06028 -0.00007 0.02733 17 R17 -0.00582 -0.00240 -0.01006 0.03370 18 R18 -0.02171 -0.00838 -0.00113 0.03780 19 R19 0.04324 -0.08335 0.00355 0.04148 20 R20 0.02434 0.00054 -0.00047 0.04452 21 R21 0.00405 0.00310 -0.00091 0.04812 22 A1 0.00756 -0.01705 -0.00325 0.05285 23 A2 -0.00676 0.00033 0.00275 0.05650 24 A3 0.00356 0.01013 0.00134 0.06211 25 A4 0.00774 -0.01175 0.00079 0.07382 26 A5 0.00134 -0.00052 0.00036 0.12518 27 A6 -0.00812 0.00780 -0.00039 0.13160 28 A7 -0.01637 0.02569 0.00038 0.14119 29 A8 -0.02814 0.04226 -0.00088 0.25381 30 A9 -0.03119 0.01219 -0.00059 0.28141 31 A10 -0.00236 0.00653 0.00053 0.29221 32 A11 0.04816 -0.04210 -0.00001 0.32367 33 A12 0.10385 -0.15818 0.00081 0.33038 34 A13 -0.14522 0.13723 0.00046 0.34185 35 A14 -0.08490 0.17041 0.00047 0.34388 36 A15 -0.10430 0.17526 -0.00067 0.34766 37 A16 -0.07510 0.13989 0.00024 0.35729 38 A17 -0.00507 -0.00795 0.00015 0.36230 39 A18 0.01047 0.00309 0.00072 0.36551 40 A19 0.06831 -0.00088 -0.00108 0.39158 41 A20 -0.00087 0.04163 -0.00011 0.41271 42 A21 -0.00746 -0.00546 0.00036 0.46213 43 A22 0.00898 0.02841 0.000001000.00000 44 A23 0.14783 -0.08029 0.000001000.00000 45 A24 -0.19653 0.10631 0.000001000.00000 46 A25 -0.21536 0.11218 0.000001000.00000 47 A26 0.05326 -0.05207 0.000001000.00000 48 A27 0.04166 -0.09392 0.000001000.00000 49 A28 0.00883 -0.04371 0.000001000.00000 50 A29 0.02159 -0.03050 0.000001000.00000 51 A30 -0.00278 -0.00175 0.000001000.00000 52 A31 -0.02132 0.03431 0.000001000.00000 53 A32 -0.01268 0.03491 0.000001000.00000 54 A33 0.02498 0.01871 0.000001000.00000 55 A34 0.13723 -0.01036 0.000001000.00000 56 A35 -0.02886 -0.04572 0.000001000.00000 57 A36 0.09885 -0.00702 0.000001000.00000 58 A37 -0.04693 -0.03766 0.000001000.00000 59 A38 0.04320 0.01975 0.000001000.00000 60 A39 -0.03748 -0.01380 0.000001000.00000 61 A40 0.01528 -0.01221 0.000001000.00000 62 D1 -0.00825 -0.04788 0.000001000.00000 63 D2 -0.00090 -0.08486 0.000001000.00000 64 D3 -0.03775 -0.00513 0.000001000.00000 65 D4 -0.03040 -0.04211 0.000001000.00000 66 D5 -0.00521 -0.01065 0.000001000.00000 67 D6 -0.13781 0.20073 0.000001000.00000 68 D7 -0.03808 0.01976 0.000001000.00000 69 D8 -0.03500 0.03441 0.000001000.00000 70 D9 -0.16760 0.24578 0.000001000.00000 71 D10 -0.06786 0.06481 0.000001000.00000 72 D11 0.06469 -0.07122 0.000001000.00000 73 D12 0.23291 -0.08036 0.000001000.00000 74 D13 0.07911 -0.01052 0.000001000.00000 75 D14 0.07331 -0.11026 0.000001000.00000 76 D15 0.24153 -0.11940 0.000001000.00000 77 D16 0.08774 -0.04957 0.000001000.00000 78 D17 0.05618 -0.09545 0.000001000.00000 79 D18 0.02819 -0.10024 0.000001000.00000 80 D19 -0.08154 0.12340 0.000001000.00000 81 D20 -0.10953 0.11860 0.000001000.00000 82 D21 0.03814 0.02032 0.000001000.00000 83 D22 0.03890 0.01244 0.000001000.00000 84 D23 0.04016 0.01219 0.000001000.00000 85 D24 0.03684 0.01169 0.000001000.00000 86 D25 0.03761 0.00381 0.000001000.00000 87 D26 0.03887 0.00356 0.000001000.00000 88 D27 0.05623 -0.01649 0.000001000.00000 89 D28 0.05699 -0.02438 0.000001000.00000 90 D29 0.05825 -0.02462 0.000001000.00000 91 D30 -0.07491 0.02393 0.000001000.00000 92 D31 -0.03624 -0.00510 0.000001000.00000 93 D32 0.10475 0.01667 0.000001000.00000 94 D33 0.14343 -0.01236 0.000001000.00000 95 D34 -0.05010 -0.02086 0.000001000.00000 96 D35 -0.00066 -0.00408 0.000001000.00000 97 D36 -0.00831 -0.00150 0.000001000.00000 98 D37 -0.03564 0.00956 0.000001000.00000 99 D38 0.01380 0.02635 0.000001000.00000 100 D39 0.00616 0.02893 0.000001000.00000 101 D40 -0.10116 -0.00298 0.000001000.00000 102 D41 -0.05172 0.01380 0.000001000.00000 103 D42 -0.05936 0.01639 0.000001000.00000 104 D43 -0.08463 -0.00768 0.000001000.00000 105 D44 -0.03816 0.02688 0.000001000.00000 106 D45 0.06671 -0.06599 0.000001000.00000 107 D46 -0.10686 -0.06560 0.000001000.00000 108 D47 0.04396 -0.11087 0.000001000.00000 109 D48 0.07945 -0.07745 0.000001000.00000 110 D49 -0.07861 -0.09666 0.000001000.00000 111 D50 0.07222 -0.14193 0.000001000.00000 112 D51 0.00248 0.01610 0.000001000.00000 113 D52 -0.01304 0.03570 0.000001000.00000 114 D53 -0.17110 0.01649 0.000001000.00000 115 D54 -0.02027 -0.02878 0.000001000.00000 116 D55 0.11824 -0.19495 0.000001000.00000 117 D56 0.10273 -0.17535 0.000001000.00000 118 D57 -0.05533 -0.19456 0.000001000.00000 119 D58 0.09549 -0.23983 0.000001000.00000 RFO step: Lambda0=1.059460589D-04 Lambda=-3.45917828D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.05175993 RMS(Int)= 0.00236360 Iteration 2 RMS(Cart)= 0.00214835 RMS(Int)= 0.00080715 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00080714 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64945 -0.00055 0.00000 0.00639 0.00650 2.65595 R2 2.06112 0.00043 0.00000 -0.00035 -0.00035 2.06077 R3 2.68773 -0.00088 0.00000 -0.01429 -0.01437 2.67336 R4 2.06488 0.00044 0.00000 0.00050 0.00050 2.06538 R5 2.63538 -0.00021 0.00000 -0.01568 -0.01549 2.61990 R6 2.05910 -0.00012 0.00000 0.00195 0.00195 2.06105 R7 2.03762 0.00017 0.00000 0.00384 0.00425 2.04187 R8 3.90159 -0.00471 0.00000 -0.05589 -0.05629 3.84529 R9 4.21054 -0.00006 0.00000 0.00751 0.00768 4.21822 R10 5.55603 0.00712 0.00000 0.11255 0.11133 5.66736 R11 4.33936 -0.00411 0.00000 -0.03798 -0.03712 4.30224 R12 2.05409 0.00029 0.00000 0.00025 0.00025 2.05433 R13 2.04882 -0.00025 0.00000 -0.00380 -0.00381 2.04501 R14 5.57945 -0.00898 0.00000 -0.13351 -0.13386 5.44559 R15 3.86640 0.00462 0.00000 0.08117 0.08125 3.94765 R16 4.36727 -0.00470 0.00000 -0.06433 -0.06407 4.30319 R17 2.04929 -0.00061 0.00000 -0.00001 0.00102 2.05032 R18 2.07078 0.00013 0.00000 -0.00366 -0.00396 2.06682 R19 2.65703 -0.00010 0.00000 -0.01504 -0.01496 2.64207 R20 2.04942 0.00104 0.00000 0.00319 0.00392 2.05334 R21 2.05163 0.00036 0.00000 -0.00145 -0.00145 2.05017 A1 1.98015 -0.00011 0.00000 0.00157 0.00181 1.98196 A2 2.31361 -0.00022 0.00000 -0.01529 -0.01625 2.29736 A3 1.97409 0.00013 0.00000 0.00984 0.01030 1.98439 A4 1.97740 -0.00034 0.00000 -0.00149 -0.00112 1.97628 A5 2.27989 0.00099 0.00000 0.00801 0.00736 2.28725 A6 2.01679 -0.00078 0.00000 -0.00873 -0.00858 2.00821 A7 2.00679 -0.00111 0.00000 -0.01099 -0.01061 1.99618 A8 2.17122 0.00102 0.00000 0.01384 0.01409 2.18531 A9 2.04557 -0.00364 0.00000 -0.04570 -0.04647 1.99910 A10 2.03717 -0.00207 0.00000 -0.03164 -0.03494 2.00222 A11 1.52967 0.00691 0.00000 0.08647 0.08847 1.61814 A12 1.46711 0.00213 0.00000 0.02929 0.02961 1.49672 A13 2.32236 -0.00182 0.00000 0.00229 0.00226 2.32463 A14 1.29302 -0.00190 0.00000 -0.03425 -0.03488 1.25813 A15 0.85141 -0.00062 0.00000 -0.00824 -0.00792 0.84349 A16 1.38037 -0.00237 0.00000 -0.03546 -0.03598 1.34439 A17 0.67140 -0.00122 0.00000 -0.01737 -0.01770 0.65370 A18 2.03580 0.00008 0.00000 0.00295 0.00202 2.03781 A19 2.06592 0.00192 0.00000 0.04025 0.03993 2.10585 A20 1.76760 -0.00073 0.00000 -0.00244 -0.00377 1.76383 A21 2.09672 -0.00014 0.00000 -0.00615 -0.00941 2.08731 A22 1.80132 0.00288 0.00000 0.05139 0.05292 1.85423 A23 0.77990 0.00199 0.00000 0.03262 0.03244 0.81234 A24 2.40362 -0.00132 0.00000 -0.02417 -0.02531 2.37830 A25 2.02549 -0.00303 0.00000 -0.04864 -0.04845 1.97704 A26 1.61334 0.00557 0.00000 0.07771 0.07893 1.69227 A27 1.57849 -0.00229 0.00000 -0.02806 -0.02804 1.55045 A28 1.82779 0.00174 0.00000 0.01924 0.01869 1.84647 A29 1.52448 0.00121 0.00000 0.00896 0.00818 1.53266 A30 1.99052 -0.00037 0.00000 -0.00168 -0.00159 1.98892 A31 2.13549 -0.00126 0.00000 -0.01742 -0.02034 2.11515 A32 2.09835 -0.00024 0.00000 -0.00625 -0.00635 2.09200 A33 1.72032 -0.00043 0.00000 0.00249 0.00220 1.72252 A34 1.37441 0.00554 0.00000 0.08719 0.08715 1.46156 A35 1.45704 -0.00134 0.00000 -0.02720 -0.02701 1.43003 A36 2.00023 0.00033 0.00000 0.01133 0.01082 2.01105 A37 1.44959 -0.00106 0.00000 -0.01950 -0.01890 1.43069 A38 2.07494 0.00070 0.00000 0.00053 -0.00088 2.07406 A39 2.18498 -0.00001 0.00000 0.00571 0.00516 2.19014 A40 2.01088 -0.00009 0.00000 0.00362 0.00358 2.01446 D1 0.03547 0.00042 0.00000 0.00353 0.00298 0.03845 D2 3.02357 -0.00078 0.00000 -0.01591 -0.01647 3.00710 D3 -2.90185 0.00177 0.00000 0.02760 0.02680 -2.87505 D4 0.08625 0.00056 0.00000 0.00817 0.00735 0.09360 D5 2.34428 0.00854 0.00000 0.13819 0.13856 2.48284 D6 -1.19942 0.00191 0.00000 0.04913 0.04905 -1.15037 D7 0.58389 0.00259 0.00000 0.06198 0.06103 0.64492 D8 -0.59358 0.00990 0.00000 0.16293 0.16317 -0.43041 D9 2.14590 0.00327 0.00000 0.07387 0.07366 2.21957 D10 -2.35397 0.00395 0.00000 0.08672 0.08564 -2.26833 D11 -2.11876 -0.00634 0.00000 -0.12976 -0.13053 -2.24929 D12 0.59342 -0.00193 0.00000 -0.04298 -0.04397 0.54945 D13 -0.17895 -0.00332 0.00000 -0.06887 -0.06865 -0.24760 D14 0.86655 -0.00753 0.00000 -0.14900 -0.14971 0.71684 D15 -2.70446 -0.00312 0.00000 -0.06222 -0.06315 -2.76760 D16 2.80635 -0.00451 0.00000 -0.08811 -0.08783 2.71852 D17 2.07028 -0.00256 0.00000 -0.03516 -0.03548 2.03479 D18 2.54116 -0.00194 0.00000 -0.02304 -0.02324 2.51792 D19 -1.47974 -0.00909 0.00000 -0.12111 -0.12016 -1.59990 D20 -1.00886 -0.00847 0.00000 -0.10899 -0.10791 -1.11677 D21 0.92981 -0.00121 0.00000 -0.02834 -0.02753 0.90228 D22 2.92110 -0.00155 0.00000 -0.02930 -0.02923 2.89188 D23 -1.24144 -0.00222 0.00000 -0.04135 -0.04177 -1.28321 D24 -1.11233 -0.00300 0.00000 -0.05398 -0.05205 -1.16438 D25 0.87896 -0.00333 0.00000 -0.05493 -0.05374 0.82522 D26 2.99961 -0.00400 0.00000 -0.06699 -0.06629 2.93331 D27 3.12573 0.00026 0.00000 -0.00714 -0.00706 3.11867 D28 -1.16616 -0.00008 0.00000 -0.00810 -0.00876 -1.17492 D29 0.95448 -0.00074 0.00000 -0.02016 -0.02130 0.93318 D30 -0.94483 0.00023 0.00000 -0.00683 -0.00767 -0.95250 D31 -1.33878 0.00185 0.00000 0.02505 0.02522 -1.31356 D32 1.75196 0.00487 0.00000 0.08592 0.08467 1.83663 D33 1.35801 0.00650 0.00000 0.11779 0.11757 1.47557 D34 -0.49792 0.00341 0.00000 0.07204 0.07130 -0.42662 D35 1.56003 0.00454 0.00000 0.07789 0.07804 1.63806 D36 -2.67446 0.00354 0.00000 0.06918 0.06878 -2.60568 D37 1.61560 0.00429 0.00000 0.09354 0.09279 1.70839 D38 -2.60964 0.00542 0.00000 0.09939 0.09952 -2.51012 D39 -0.56094 0.00442 0.00000 0.09068 0.09026 -0.47068 D40 -2.57780 0.00050 0.00000 0.02162 0.02119 -2.55661 D41 -0.51986 0.00164 0.00000 0.02748 0.02792 -0.49193 D42 1.52884 0.00064 0.00000 0.01877 0.01867 1.54751 D43 0.62021 0.00072 0.00000 0.02787 0.02752 0.64773 D44 -1.57270 0.00118 0.00000 0.02877 0.02893 -1.54377 D45 0.88143 0.00142 0.00000 0.00630 0.00650 0.88793 D46 -0.54663 -0.00474 0.00000 -0.09486 -0.09451 -0.64114 D47 2.41799 -0.00053 0.00000 -0.02470 -0.02462 2.39337 D48 1.09040 0.00054 0.00000 -0.01549 -0.01599 1.07441 D49 -0.14252 -0.00485 0.00000 -0.09979 -0.09998 -0.24250 D50 2.82209 -0.00065 0.00000 -0.02963 -0.03008 2.79201 D51 -0.90968 -0.00627 0.00000 -0.09755 -0.09728 -1.00696 D52 -1.10482 -0.00705 0.00000 -0.11440 -0.11429 -1.21912 D53 -2.33774 -0.01243 0.00000 -0.19870 -0.19828 -2.53603 D54 0.62687 -0.00823 0.00000 -0.12854 -0.12839 0.49848 D55 2.61527 -0.00033 0.00000 -0.01780 -0.01807 2.59721 D56 2.42013 -0.00110 0.00000 -0.03465 -0.03508 2.38505 D57 1.18721 -0.00649 0.00000 -0.11896 -0.11907 1.06814 D58 -2.13136 -0.00229 0.00000 -0.04880 -0.04918 -2.18054 Item Value Threshold Converged? Maximum Force 0.012433 0.000450 NO RMS Force 0.003632 0.000300 NO Maximum Displacement 0.231977 0.001800 NO RMS Displacement 0.052091 0.001200 NO Predicted change in Energy=-2.364701D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094163 0.701800 1.249376 2 6 0 -0.230992 -0.663685 1.320592 3 1 0 -0.244642 1.276102 2.112282 4 1 0 -0.805618 -0.924058 2.213092 5 6 0 0.557104 1.503055 0.179332 6 1 0 0.144533 2.512518 0.161684 7 1 0 1.515669 1.398124 -0.308163 8 6 0 -0.107610 -1.679004 0.384654 9 1 0 -0.992591 -2.281793 0.196900 10 1 0 0.693305 -1.664402 -0.342956 11 6 0 -0.245217 1.039420 -1.632270 12 1 0 -1.285966 1.072156 -1.327391 13 1 0 0.134472 1.989575 -2.018603 14 1 0 1.405007 -0.323073 -1.777625 15 6 0 0.358295 -0.160695 -2.019875 16 1 0 -0.152066 -1.005696 -2.469903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405471 0.000000 3 H 1.090513 2.095170 0.000000 4 H 2.093268 1.092953 2.272788 0.000000 5 C 1.414680 2.572612 2.104900 3.447328 0.000000 6 H 2.112891 3.401816 2.342011 4.113528 1.090662 7 H 2.220692 3.155111 2.995353 4.139762 1.080513 8 C 2.541000 1.386389 3.425803 2.097699 3.257222 9 H 3.345231 2.112106 4.109348 2.437916 4.089858 10 H 2.914345 2.150152 3.943920 3.054220 3.213116 11 C 2.921138 3.408836 3.752025 4.353861 2.034841 12 H 2.946464 3.337354 3.599626 4.092753 2.419256 13 H 3.512788 4.280605 4.209155 5.223052 2.290467 14 H 3.454187 3.520150 4.517752 4.601507 2.807732 15 C 3.391411 3.429137 4.416180 4.455943 2.764797 16 H 4.099904 3.806711 5.119726 4.729084 3.716880 6 7 8 9 10 6 H 0.000000 7 H 1.828290 0.000000 8 C 4.205014 3.547357 0.000000 9 H 4.927445 4.481991 1.087105 0.000000 10 H 4.242932 3.171207 1.082171 1.874797 0.000000 11 C 2.353761 2.232184 3.387735 3.864568 3.139077 12 H 2.517601 2.999040 3.447971 3.695742 3.517865 13 H 2.242147 2.276647 4.392348 4.941995 4.058526 14 H 3.659274 2.265851 2.966818 3.672031 2.089009 15 C 3.457017 2.588317 2.881681 3.352319 2.277152 16 H 4.403527 3.637693 2.933226 3.073556 2.381691 11 12 13 14 15 11 C 0.000000 12 H 1.084980 0.000000 13 H 1.093715 1.826767 0.000000 14 H 2.144937 3.064426 2.649654 0.000000 15 C 1.398121 2.168652 2.161888 1.086580 0.000000 16 H 2.211969 2.628408 3.042601 1.835675 1.084906 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 -0.993979 -1.126561 -0.048005 2 6 0 -1.692853 0.083609 0.101702 3 1 0 -1.548956 -1.996802 0.303988 4 1 0 -2.666715 -0.037606 0.582790 5 6 0 0.363179 -1.398020 -0.340838 6 1 0 0.776156 -2.254770 0.192990 7 1 0 0.858202 -1.164730 -1.272523 8 6 0 -1.290219 1.396818 -0.086562 9 1 0 -1.485583 2.090159 0.727630 10 1 0 -0.546131 1.644298 -0.832338 11 6 0 1.685988 -0.107315 0.510533 12 1 0 1.312991 -0.187728 1.526204 13 1 0 2.489614 -0.811001 0.275538 14 1 0 1.400787 1.035176 -1.282267 15 6 0 1.571881 1.085149 -0.210406 16 1 0 1.545655 2.080922 0.219442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4753013 2.9708425 1.9617918 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5764532169 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.32D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000038 0.002833 -0.007295 Ang= -0.90 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.475492740 A.U. after 15 cycles NFock= 15 Conv=0.23D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 4.08D+02 1.90D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+01 1.33D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.10D-01 8.93D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.21D-04 3.10D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.29D-07 7.31D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-10 1.63D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.00D-13 3.83D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 80.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.004371786 0.000891119 0.003918312 2 6 0.000694627 -0.002342539 0.002745126 3 1 -0.007331914 0.000187781 -0.002876018 4 1 -0.006766746 0.002241978 -0.003563722 5 6 -0.011435279 -0.002421921 -0.018178075 6 1 0.013810827 0.005820018 0.010431572 7 1 0.005416893 -0.001671958 0.003598263 8 6 0.001208768 0.022316661 -0.011198784 9 1 0.008076126 -0.014032960 0.005980561 10 1 -0.000790988 -0.004865620 -0.001707829 11 6 0.006944875 0.001116559 0.020373687 12 1 -0.009454523 -0.002277817 -0.017567546 13 1 0.002133925 -0.000998883 0.006588442 14 1 0.006150035 0.005538769 -0.017527173 15 6 -0.007913708 -0.008805296 0.012012528 16 1 -0.005114702 -0.000695893 0.006970656 ------------------------------------------------------------------- Cartesian Forces: Max 0.022316661 RMS 0.008686783 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009848892 RMS 0.002939165 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02686 0.00053 0.00220 0.00357 0.00534 Eigenvalues --- 0.00595 0.00873 0.00907 0.01096 0.01194 Eigenvalues --- 0.01557 0.01688 0.01802 0.01872 0.01935 Eigenvalues --- 0.02813 0.03300 0.03752 0.04145 0.04516 Eigenvalues --- 0.04829 0.05285 0.05820 0.06301 0.07566 Eigenvalues --- 0.12791 0.13337 0.14272 0.24986 0.28504 Eigenvalues --- 0.29605 0.32054 0.33182 0.34184 0.34593 Eigenvalues --- 0.34743 0.36034 0.36332 0.36826 0.40161 Eigenvalues --- 0.42716 0.473411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 D58 R14 D9 D6 1 0.53431 -0.24485 0.23634 0.23475 0.19929 D55 D57 A14 A15 D56 1 -0.19729 -0.19053 0.17723 0.17455 -0.17340 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05078 0.06508 -0.00081 -0.02686 2 R2 0.00101 0.00116 -0.00711 0.00053 3 R3 0.00872 -0.08623 0.00793 0.00220 4 R4 0.00058 -0.00215 0.00384 0.00357 5 R5 0.02485 -0.04814 0.00432 0.00534 6 R6 0.00352 -0.00276 0.00846 0.00595 7 R7 -0.01487 -0.00849 -0.01354 0.00873 8 R8 -0.31958 0.53431 0.00660 0.00907 9 R9 -0.09736 0.17178 -0.00921 0.01096 10 R10 -0.01885 0.05920 -0.00411 0.01194 11 R11 -0.07344 0.00312 0.01694 0.01557 12 R12 0.00492 -0.00070 0.00516 0.01688 13 R13 0.00728 0.00759 -0.00433 0.01802 14 R14 -0.46403 0.23634 -0.00673 0.01872 15 R15 0.01804 0.08286 0.00587 0.01935 16 R16 -0.16413 0.06344 -0.00075 0.02813 17 R17 -0.00416 -0.00412 -0.00763 0.03300 18 R18 -0.02338 -0.00926 -0.00050 0.03752 19 R19 0.04534 -0.08413 0.00094 0.04145 20 R20 0.01900 0.00010 -0.00046 0.04516 21 R21 0.00422 0.00308 -0.00050 0.04829 22 A1 0.00760 -0.01927 -0.00167 0.05285 23 A2 -0.00565 0.00931 -0.00132 0.05820 24 A3 0.00354 0.00428 0.00083 0.06301 25 A4 0.00570 -0.01238 0.00065 0.07566 26 A5 0.00607 0.00101 0.00009 0.12791 27 A6 -0.01031 0.00745 -0.00019 0.13337 28 A7 -0.01711 0.02643 0.00016 0.14272 29 A8 -0.02956 0.04816 -0.00045 0.24986 30 A9 -0.02803 0.00287 -0.00024 0.28504 31 A10 -0.00770 0.01440 0.00018 0.29605 32 A11 0.04486 -0.03361 0.00005 0.32054 33 A12 0.10166 -0.15763 0.00002 0.33182 34 A13 -0.14439 0.11705 0.00024 0.34184 35 A14 -0.08359 0.17723 0.00018 0.34593 36 A15 -0.10172 0.17455 -0.00031 0.34743 37 A16 -0.07124 0.13641 -0.00047 0.36034 38 A17 -0.00500 -0.01101 0.00062 0.36332 39 A18 0.00515 0.00481 0.00074 0.36826 40 A19 0.06842 -0.00707 -0.00025 0.40161 41 A20 -0.00142 0.03765 0.00003 0.42716 42 A21 -0.01929 -0.00259 0.00060 0.47341 43 A22 0.01045 0.02575 0.000001000.00000 44 A23 0.14601 -0.08272 0.000001000.00000 45 A24 -0.19768 0.10664 0.000001000.00000 46 A25 -0.21218 0.11558 0.000001000.00000 47 A26 0.04905 -0.05090 0.000001000.00000 48 A27 0.04452 -0.10610 0.000001000.00000 49 A28 0.00797 -0.04154 0.000001000.00000 50 A29 0.02033 -0.02475 0.000001000.00000 51 A30 -0.00575 0.00212 0.000001000.00000 52 A31 -0.02309 0.03904 0.000001000.00000 53 A32 -0.01457 0.04393 0.000001000.00000 54 A33 0.02837 0.01161 0.000001000.00000 55 A34 0.12826 -0.01371 0.000001000.00000 56 A35 -0.02650 -0.04402 0.000001000.00000 57 A36 0.10215 -0.01271 0.000001000.00000 58 A37 -0.04421 -0.03929 0.000001000.00000 59 A38 0.03817 0.02051 0.000001000.00000 60 A39 -0.03794 -0.01376 0.000001000.00000 61 A40 0.01249 -0.01131 0.000001000.00000 62 D1 -0.00922 -0.04640 0.000001000.00000 63 D2 0.00071 -0.07540 0.000001000.00000 64 D3 -0.04181 -0.01336 0.000001000.00000 65 D4 -0.03188 -0.04236 0.000001000.00000 66 D5 -0.01647 -0.00949 0.000001000.00000 67 D6 -0.14375 0.19929 0.000001000.00000 68 D7 -0.04565 0.01503 0.000001000.00000 69 D8 -0.04951 0.02597 0.000001000.00000 70 D9 -0.17679 0.23475 0.000001000.00000 71 D10 -0.07869 0.05049 0.000001000.00000 72 D11 0.07363 -0.06806 0.000001000.00000 73 D12 0.24129 -0.08385 0.000001000.00000 74 D13 0.08762 -0.01059 0.000001000.00000 75 D14 0.08499 -0.09905 0.000001000.00000 76 D15 0.25266 -0.11484 0.000001000.00000 77 D16 0.09898 -0.04158 0.000001000.00000 78 D17 0.05896 -0.10523 0.000001000.00000 79 D18 0.03304 -0.11689 0.000001000.00000 80 D19 -0.07104 0.10717 0.000001000.00000 81 D20 -0.09695 0.09551 0.000001000.00000 82 D21 0.04321 0.01587 0.000001000.00000 83 D22 0.04453 0.00316 0.000001000.00000 84 D23 0.04452 0.00959 0.000001000.00000 85 D24 0.04670 0.00320 0.000001000.00000 86 D25 0.04803 -0.00951 0.000001000.00000 87 D26 0.04802 -0.00309 0.000001000.00000 88 D27 0.05527 -0.01039 0.000001000.00000 89 D28 0.05659 -0.02311 0.000001000.00000 90 D29 0.05658 -0.01668 0.000001000.00000 91 D30 -0.08026 0.02977 0.000001000.00000 92 D31 -0.04587 0.00210 0.000001000.00000 93 D32 0.09750 0.01494 0.000001000.00000 94 D33 0.13189 -0.01273 0.000001000.00000 95 D34 -0.05806 -0.02784 0.000001000.00000 96 D35 -0.00591 -0.00914 0.000001000.00000 97 D36 -0.01540 -0.00927 0.000001000.00000 98 D37 -0.04860 0.00589 0.000001000.00000 99 D38 0.00355 0.02459 0.000001000.00000 100 D39 -0.00594 0.02446 0.000001000.00000 101 D40 -0.10403 -0.01027 0.000001000.00000 102 D41 -0.05188 0.00843 0.000001000.00000 103 D42 -0.06137 0.00830 0.000001000.00000 104 D43 -0.08571 -0.01761 0.000001000.00000 105 D44 -0.03887 0.01863 0.000001000.00000 106 D45 0.06887 -0.05928 0.000001000.00000 107 D46 -0.09891 -0.05252 0.000001000.00000 108 D47 0.05214 -0.10684 0.000001000.00000 109 D48 0.08071 -0.06403 0.000001000.00000 110 D49 -0.07175 -0.08116 0.000001000.00000 111 D50 0.07930 -0.13548 0.000001000.00000 112 D51 0.01220 0.01635 0.000001000.00000 113 D52 -0.00311 0.04024 0.000001000.00000 114 D53 -0.15557 0.02311 0.000001000.00000 115 D54 -0.00452 -0.03120 0.000001000.00000 116 D55 0.12234 -0.19729 0.000001000.00000 117 D56 0.10702 -0.17340 0.000001000.00000 118 D57 -0.04544 -0.19053 0.000001000.00000 119 D58 0.10561 -0.24485 0.000001000.00000 RFO step: Lambda0=2.422225889D-05 Lambda=-2.68876233D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.05530926 RMS(Int)= 0.00260213 Iteration 2 RMS(Cart)= 0.00244517 RMS(Int)= 0.00085870 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00085869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65595 -0.00054 0.00000 0.00167 0.00189 2.65784 R2 2.06077 0.00010 0.00000 -0.00104 -0.00104 2.05973 R3 2.67336 0.00010 0.00000 -0.00730 -0.00728 2.66608 R4 2.06538 0.00011 0.00000 -0.00045 -0.00045 2.06493 R5 2.61990 0.00024 0.00000 -0.01042 -0.01022 2.60968 R6 2.06105 -0.00001 0.00000 0.00139 0.00139 2.06244 R7 2.04187 0.00018 0.00000 0.00401 0.00468 2.04655 R8 3.84529 -0.00376 0.00000 -0.06633 -0.06691 3.77838 R9 4.21822 0.00012 0.00000 0.01212 0.01198 4.23019 R10 5.66736 0.00533 0.00000 0.10080 0.09967 5.76703 R11 4.30224 -0.00210 0.00000 -0.00462 -0.00360 4.29864 R12 2.05433 0.00017 0.00000 0.00044 0.00044 2.05477 R13 2.04501 -0.00011 0.00000 -0.00372 -0.00370 2.04130 R14 5.44559 -0.00710 0.00000 -0.14092 -0.14146 5.30413 R15 3.94765 0.00378 0.00000 0.07825 0.07845 4.02610 R16 4.30319 -0.00336 0.00000 -0.04640 -0.04589 4.25731 R17 2.05032 -0.00022 0.00000 0.00108 0.00204 2.05236 R18 2.06682 -0.00003 0.00000 -0.00295 -0.00328 2.06354 R19 2.64207 0.00034 0.00000 -0.00801 -0.00791 2.63415 R20 2.05334 0.00030 0.00000 0.00216 0.00252 2.05586 R21 2.05017 0.00005 0.00000 -0.00204 -0.00204 2.04813 A1 1.98196 0.00008 0.00000 0.00597 0.00630 1.98826 A2 2.29736 -0.00061 0.00000 -0.02162 -0.02285 2.27451 A3 1.98439 0.00033 0.00000 0.01185 0.01251 1.99691 A4 1.97628 -0.00014 0.00000 0.00170 0.00223 1.97851 A5 2.28725 0.00043 0.00000 0.00308 0.00215 2.28940 A6 2.00821 -0.00039 0.00000 -0.00634 -0.00604 2.00217 A7 1.99618 -0.00063 0.00000 -0.00675 -0.00648 1.98970 A8 2.18531 0.00056 0.00000 0.00344 0.00391 2.18922 A9 1.99910 -0.00259 0.00000 -0.04309 -0.04418 1.95491 A10 2.00222 -0.00186 0.00000 -0.02990 -0.03307 1.96915 A11 1.61814 0.00499 0.00000 0.07811 0.07995 1.69809 A12 1.49672 0.00180 0.00000 0.03692 0.03721 1.53393 A13 2.32463 -0.00041 0.00000 0.02372 0.02376 2.34838 A14 1.25813 -0.00199 0.00000 -0.04965 -0.04983 1.20831 A15 0.84349 -0.00062 0.00000 -0.01665 -0.01635 0.82714 A16 1.34439 -0.00204 0.00000 -0.04340 -0.04362 1.30078 A17 0.65370 -0.00095 0.00000 -0.01632 -0.01640 0.63730 A18 2.03781 0.00000 0.00000 0.00186 0.00072 2.03854 A19 2.10585 0.00191 0.00000 0.04617 0.04560 2.15145 A20 1.76383 -0.00038 0.00000 -0.00261 -0.00438 1.75945 A21 2.08731 -0.00058 0.00000 -0.01502 -0.01895 2.06836 A22 1.85423 0.00254 0.00000 0.05297 0.05497 1.90920 A23 0.81234 0.00174 0.00000 0.04493 0.04474 0.85709 A24 2.37830 -0.00149 0.00000 -0.03938 -0.04080 2.33750 A25 1.97704 -0.00261 0.00000 -0.06387 -0.06344 1.91360 A26 1.69227 0.00425 0.00000 0.07058 0.07177 1.76404 A27 1.55045 -0.00139 0.00000 -0.01596 -0.01565 1.53480 A28 1.84647 0.00108 0.00000 0.01652 0.01548 1.86195 A29 1.53266 0.00053 0.00000 0.00319 0.00215 1.53481 A30 1.98892 -0.00022 0.00000 -0.00222 -0.00272 1.98620 A31 2.11515 -0.00114 0.00000 -0.01800 -0.02032 2.09483 A32 2.09200 -0.00040 0.00000 -0.01136 -0.01157 2.08043 A33 1.72252 -0.00012 0.00000 0.00691 0.00669 1.72922 A34 1.46156 0.00435 0.00000 0.08270 0.08262 1.54418 A35 1.43003 -0.00113 0.00000 -0.02383 -0.02361 1.40642 A36 2.01105 0.00042 0.00000 0.01454 0.01353 2.02458 A37 1.43069 -0.00076 0.00000 -0.01057 -0.00957 1.42112 A38 2.07406 0.00015 0.00000 -0.00453 -0.00585 2.06821 A39 2.19014 0.00006 0.00000 0.00499 0.00447 2.19461 A40 2.01446 0.00008 0.00000 0.00581 0.00547 2.01993 D1 0.03845 0.00025 0.00000 0.00247 0.00181 0.04026 D2 3.00710 -0.00058 0.00000 -0.00991 -0.01079 2.99631 D3 -2.87505 0.00131 0.00000 0.02221 0.02153 -2.85352 D4 0.09360 0.00047 0.00000 0.00984 0.00894 0.10254 D5 2.48284 0.00689 0.00000 0.13932 0.13923 2.62207 D6 -1.15037 0.00187 0.00000 0.05404 0.05356 -1.09681 D7 0.64492 0.00256 0.00000 0.07135 0.07020 0.71512 D8 -0.43041 0.00797 0.00000 0.15969 0.15969 -0.27072 D9 2.21957 0.00295 0.00000 0.07441 0.07402 2.29359 D10 -2.26833 0.00364 0.00000 0.09172 0.09067 -2.17767 D11 -2.24929 -0.00593 0.00000 -0.14367 -0.14435 -2.39364 D12 0.54945 -0.00185 0.00000 -0.04242 -0.04312 0.50633 D13 -0.24760 -0.00311 0.00000 -0.08065 -0.08017 -0.32778 D14 0.71684 -0.00675 0.00000 -0.15558 -0.15641 0.56042 D15 -2.76760 -0.00267 0.00000 -0.05433 -0.05519 -2.82280 D16 2.71852 -0.00393 0.00000 -0.09255 -0.09224 2.62629 D17 2.03479 -0.00176 0.00000 -0.03183 -0.03259 2.00220 D18 2.51792 -0.00119 0.00000 -0.01708 -0.01755 2.50037 D19 -1.59990 -0.00649 0.00000 -0.11165 -0.11102 -1.71092 D20 -1.11677 -0.00591 0.00000 -0.09691 -0.09598 -1.21275 D21 0.90228 -0.00100 0.00000 -0.02607 -0.02551 0.87677 D22 2.89188 -0.00126 0.00000 -0.02803 -0.02794 2.86393 D23 -1.28321 -0.00197 0.00000 -0.04262 -0.04299 -1.32621 D24 -1.16438 -0.00223 0.00000 -0.04796 -0.04637 -1.21075 D25 0.82522 -0.00249 0.00000 -0.04992 -0.04881 0.77641 D26 2.93331 -0.00319 0.00000 -0.06451 -0.06386 2.86946 D27 3.11867 -0.00009 0.00000 -0.01397 -0.01399 3.10469 D28 -1.17492 -0.00035 0.00000 -0.01593 -0.01642 -1.19134 D29 0.93318 -0.00106 0.00000 -0.03052 -0.03147 0.90171 D30 -0.95250 -0.00042 0.00000 -0.02927 -0.02910 -0.98160 D31 -1.31356 0.00129 0.00000 0.01794 0.01768 -1.29588 D32 1.83663 0.00390 0.00000 0.07854 0.07785 1.91448 D33 1.47557 0.00562 0.00000 0.12575 0.12463 1.60020 D34 -0.42662 0.00323 0.00000 0.08723 0.08634 -0.34027 D35 1.63806 0.00389 0.00000 0.09183 0.09212 1.73018 D36 -2.60568 0.00326 0.00000 0.08471 0.08430 -2.52138 D37 1.70839 0.00411 0.00000 0.11011 0.10907 1.81745 D38 -2.51012 0.00477 0.00000 0.11471 0.11484 -2.39528 D39 -0.47068 0.00414 0.00000 0.10759 0.10702 -0.36366 D40 -2.55661 0.00076 0.00000 0.03515 0.03484 -2.52178 D41 -0.49193 0.00142 0.00000 0.03974 0.04061 -0.45132 D42 1.54751 0.00079 0.00000 0.03263 0.03279 1.58030 D43 0.64773 0.00103 0.00000 0.04454 0.04443 0.69216 D44 -1.54377 0.00126 0.00000 0.04164 0.04184 -1.50192 D45 0.88793 0.00073 0.00000 -0.00313 -0.00316 0.88477 D46 -0.64114 -0.00422 0.00000 -0.10132 -0.10099 -0.74213 D47 2.39337 -0.00074 0.00000 -0.02711 -0.02712 2.36625 D48 1.07441 -0.00033 0.00000 -0.03594 -0.03688 1.03754 D49 -0.24250 -0.00448 0.00000 -0.11012 -0.11041 -0.35290 D50 2.79201 -0.00099 0.00000 -0.03591 -0.03653 2.75548 D51 -1.00696 -0.00490 0.00000 -0.09600 -0.09576 -1.10273 D52 -1.21912 -0.00570 0.00000 -0.12001 -0.12006 -1.33918 D53 -2.53603 -0.00985 0.00000 -0.19419 -0.19360 -2.72962 D54 0.49848 -0.00636 0.00000 -0.11998 -0.11972 0.37876 D55 2.59721 -0.00042 0.00000 -0.01636 -0.01688 2.58033 D56 2.38505 -0.00123 0.00000 -0.04037 -0.04117 2.34388 D57 1.06814 -0.00538 0.00000 -0.11455 -0.11471 0.95343 D58 -2.18054 -0.00189 0.00000 -0.04034 -0.04083 -2.22137 Item Value Threshold Converged? Maximum Force 0.009849 0.000450 NO RMS Force 0.002939 0.000300 NO Maximum Displacement 0.244154 0.001800 NO RMS Displacement 0.055675 0.001200 NO Predicted change in Energy=-1.910809D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067788 0.723703 1.233677 2 6 0 -0.251233 -0.645131 1.285409 3 1 0 -0.336290 1.303313 2.063614 4 1 0 -0.890444 -0.909374 2.131349 5 6 0 0.583137 1.501583 0.175492 6 1 0 0.273733 2.547868 0.202068 7 1 0 1.548329 1.360752 -0.295076 8 6 0 -0.062060 -1.658113 0.366065 9 1 0 -0.886390 -2.353195 0.225899 10 1 0 0.744468 -1.663193 -0.352504 11 6 0 -0.257086 1.032857 -1.577238 12 1 0 -1.311635 1.075420 -1.321022 13 1 0 0.138498 1.970636 -1.972836 14 1 0 1.386353 -0.305387 -1.863618 15 6 0 0.313533 -0.171759 -1.985093 16 1 0 -0.222854 -1.019634 -2.395060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406470 0.000000 3 H 1.089964 2.099827 0.000000 4 H 2.095463 1.092717 2.282030 0.000000 5 C 1.410829 2.556652 2.109422 3.436500 0.000000 6 H 2.105756 3.412398 2.320862 4.126737 1.091398 7 H 2.221467 3.124088 3.019687 4.121726 1.082988 8 C 2.538240 1.380982 3.424460 2.088793 3.230523 9 H 3.375407 2.107953 4.129147 2.390685 4.125695 10 H 2.944680 2.170398 3.975654 3.067687 3.212571 11 C 2.846465 3.318196 3.651742 4.234031 1.999435 12 H 2.924551 3.298216 3.529730 4.004456 2.451801 13 H 3.441158 4.196461 4.118698 5.118351 2.243441 14 H 3.520068 3.565598 4.580237 4.637711 2.840470 15 C 3.350033 3.352495 4.357767 4.351865 2.746068 16 H 4.036265 3.699582 5.028790 4.576703 3.689701 6 7 8 9 10 6 H 0.000000 7 H 1.811350 0.000000 8 C 4.222550 3.484826 0.000000 9 H 5.036553 4.471316 1.087338 0.000000 10 H 4.273427 3.129494 1.080211 1.862888 0.000000 11 C 2.396446 2.238521 3.325023 3.887501 3.125983 12 H 2.645996 3.051782 3.446723 3.785392 3.558874 13 H 2.254261 2.274743 4.321863 4.957856 4.024598 14 H 3.694056 2.294032 2.983162 3.704721 2.130521 15 C 3.490219 2.594122 2.806824 3.329708 2.252870 16 H 4.440579 3.635005 2.838542 3.014645 2.349875 11 12 13 14 15 11 C 0.000000 12 H 1.086062 0.000000 13 H 1.091977 1.824599 0.000000 14 H 2.138646 3.078990 2.597951 0.000000 15 C 1.393934 2.153513 2.149568 1.087914 0.000000 16 H 2.209689 2.593888 3.041474 1.839056 1.083825 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 -0.950029 -1.151760 -0.027015 2 6 0 -1.657258 0.055009 0.120275 3 1 0 -1.463575 -2.018538 0.388903 4 1 0 -2.597161 -0.057471 0.666133 5 6 0 0.397614 -1.383536 -0.374255 6 1 0 0.816789 -2.294359 0.056839 7 1 0 0.858485 -1.114024 -1.316499 8 6 0 -1.287276 1.361898 -0.129262 9 1 0 -1.575069 2.103044 0.612480 10 1 0 -0.563686 1.639542 -0.881717 11 6 0 1.634095 -0.088907 0.516133 12 1 0 1.307267 -0.165032 1.549051 13 1 0 2.456546 -0.761324 0.263457 14 1 0 1.462865 1.098097 -1.254603 15 6 0 1.508768 1.119188 -0.167863 16 1 0 1.422047 2.098707 0.287875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4496077 3.0934960 2.0172626 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9901273278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.001505 0.002462 -0.010470 Ang= -1.24 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494449564 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 3.30D+02 1.69D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 4.13D+01 9.91D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 3.03D-01 7.98D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.85D-04 2.56D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 3.16D-07 6.31D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-10 1.58D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.24D-14 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 77.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.003681386 0.000194929 0.004038296 2 6 -0.000532135 -0.001807066 0.002701749 3 1 -0.005488116 -0.000013951 -0.002653435 4 1 -0.004807574 0.001760065 -0.003081648 5 6 -0.008271117 0.000389303 -0.012904340 6 1 0.009849736 0.002816924 0.006803385 7 1 0.003835755 -0.003568787 0.003921744 8 6 -0.001295823 0.016322022 -0.010524434 9 1 0.007825665 -0.010490412 0.004866668 10 1 0.001919008 -0.002930794 0.001110188 11 6 0.004640249 0.002067133 0.013649334 12 1 -0.005974206 -0.000897338 -0.012130809 13 1 0.001051550 -0.000280397 0.003852785 14 1 0.002537158 0.003351166 -0.014145495 15 6 -0.004548843 -0.007021697 0.008928906 16 1 -0.004422693 0.000108900 0.005567104 ------------------------------------------------------------------- Cartesian Forces: Max 0.016322022 RMS 0.006389992 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007012837 RMS 0.002206465 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02520 0.00036 0.00268 0.00368 0.00562 Eigenvalues --- 0.00726 0.00950 0.00999 0.01221 0.01239 Eigenvalues --- 0.01591 0.01716 0.01883 0.01991 0.02089 Eigenvalues --- 0.02951 0.03307 0.03733 0.04184 0.04609 Eigenvalues --- 0.04836 0.05282 0.06038 0.06411 0.07735 Eigenvalues --- 0.12984 0.13454 0.14427 0.24544 0.28914 Eigenvalues --- 0.29889 0.31638 0.33454 0.34272 0.34650 Eigenvalues --- 0.34815 0.36025 0.36609 0.37078 0.40762 Eigenvalues --- 0.43627 0.483881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 D9 D6 1 0.53923 0.25077 -0.25008 0.22064 0.19744 D55 D57 R9 A14 A15 1 -0.19661 -0.18579 0.18425 0.17983 0.17085 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05173 0.06556 -0.00060 -0.02520 2 R2 0.00109 0.00143 -0.00695 0.00036 3 R3 0.00663 -0.08721 0.00763 0.00268 4 R4 0.00060 -0.00190 0.00252 0.00368 5 R5 0.02870 -0.04730 0.00176 0.00562 6 R6 0.00340 -0.00278 0.00720 0.00726 7 R7 -0.01276 -0.01160 0.00711 0.00950 8 R8 -0.31144 0.53923 0.00699 0.00999 9 R9 -0.09834 0.18425 -0.00777 0.01221 10 R10 -0.03066 0.08059 -0.00171 0.01239 11 R11 -0.07097 -0.00789 0.00838 0.01591 12 R12 0.00492 -0.00068 0.00567 0.01716 13 R13 0.00812 0.00782 -0.00946 0.01883 14 R14 -0.45436 0.25077 0.00315 0.01991 15 R15 0.01022 0.08586 -0.00397 0.02089 16 R16 -0.15387 0.06499 0.00055 0.02951 17 R17 -0.00227 -0.00559 -0.00519 0.03307 18 R18 -0.02493 -0.01003 -0.00031 0.03733 19 R19 0.04670 -0.08587 -0.00025 0.04184 20 R20 0.01307 -0.00047 -0.00028 0.04609 21 R21 0.00444 0.00297 -0.00022 0.04836 22 A1 0.00720 -0.02141 -0.00070 0.05282 23 A2 -0.00383 0.01853 -0.00062 0.06038 24 A3 0.00326 -0.00091 -0.00057 0.06411 25 A4 0.00269 -0.01306 0.00039 0.07735 26 A5 0.01235 0.00276 -0.00009 0.12984 27 A6 -0.01314 0.00734 -0.00010 0.13454 28 A7 -0.01853 0.02690 0.00006 0.14427 29 A8 -0.02993 0.05441 -0.00021 0.24544 30 A9 -0.02434 -0.00699 -0.00006 0.28914 31 A10 -0.01190 0.02111 0.00008 0.29889 32 A11 0.04060 -0.02599 0.00001 0.31638 33 A12 0.09855 -0.15467 -0.00022 0.33454 34 A13 -0.14607 0.09616 0.00015 0.34272 35 A14 -0.08147 0.17983 -0.00014 0.34650 36 A15 -0.09867 0.17085 -0.00002 0.34815 37 A16 -0.06646 0.12926 -0.00026 0.36025 38 A17 -0.00449 -0.01397 -0.00097 0.36609 39 A18 -0.00065 0.00676 0.00076 0.37078 40 A19 0.06686 -0.01381 0.00003 0.40762 41 A20 -0.00165 0.03132 -0.00005 0.43627 42 A21 -0.03076 0.00168 0.00065 0.48388 43 A22 0.01127 0.02503 0.000001000.00000 44 A23 0.14165 -0.08640 0.000001000.00000 45 A24 -0.19481 0.10873 0.000001000.00000 46 A25 -0.20496 0.11994 0.000001000.00000 47 A26 0.04442 -0.04936 0.000001000.00000 48 A27 0.04624 -0.11835 0.000001000.00000 49 A28 0.00767 -0.03917 0.000001000.00000 50 A29 0.01979 -0.02027 0.000001000.00000 51 A30 -0.00892 0.00724 0.000001000.00000 52 A31 -0.02398 0.04282 0.000001000.00000 53 A32 -0.01637 0.05380 0.000001000.00000 54 A33 0.03127 0.00472 0.000001000.00000 55 A34 0.11944 -0.01530 0.000001000.00000 56 A35 -0.02530 -0.04494 0.000001000.00000 57 A36 0.10421 -0.01714 0.000001000.00000 58 A37 -0.04224 -0.04422 0.000001000.00000 59 A38 0.03387 0.02224 0.000001000.00000 60 A39 -0.03910 -0.01325 0.000001000.00000 61 A40 0.00913 -0.01068 0.000001000.00000 62 D1 -0.01003 -0.04335 0.000001000.00000 63 D2 0.00181 -0.06369 0.000001000.00000 64 D3 -0.04514 -0.02254 0.000001000.00000 65 D4 -0.03329 -0.04288 0.000001000.00000 66 D5 -0.02887 -0.00773 0.000001000.00000 67 D6 -0.14980 0.19744 0.000001000.00000 68 D7 -0.05349 0.01309 0.000001000.00000 69 D8 -0.06455 0.01547 0.000001000.00000 70 D9 -0.18548 0.22064 0.000001000.00000 71 D10 -0.08918 0.03629 0.000001000.00000 72 D11 0.08407 -0.06698 0.000001000.00000 73 D12 0.24872 -0.09225 0.000001000.00000 74 D13 0.09642 -0.01186 0.000001000.00000 75 D14 0.09742 -0.08926 0.000001000.00000 76 D15 0.26207 -0.11452 0.000001000.00000 77 D16 0.10977 -0.03413 0.000001000.00000 78 D17 0.06070 -0.11165 0.000001000.00000 79 D18 0.03725 -0.12927 0.000001000.00000 80 D19 -0.06081 0.09294 0.000001000.00000 81 D20 -0.08426 0.07532 0.000001000.00000 82 D21 0.04684 0.01029 0.000001000.00000 83 D22 0.04900 -0.00810 0.000001000.00000 84 D23 0.04781 0.00490 0.000001000.00000 85 D24 0.05536 -0.00384 0.000001000.00000 86 D25 0.05752 -0.02222 0.000001000.00000 87 D26 0.05633 -0.00922 0.000001000.00000 88 D27 0.05465 -0.00569 0.000001000.00000 89 D28 0.05680 -0.02408 0.000001000.00000 90 D29 0.05561 -0.01107 0.000001000.00000 91 D30 -0.07967 0.03964 0.000001000.00000 92 D31 -0.05597 0.01445 0.000001000.00000 93 D32 0.09183 0.01458 0.000001000.00000 94 D33 0.11554 -0.01061 0.000001000.00000 95 D34 -0.06779 -0.03338 0.000001000.00000 96 D35 -0.01165 -0.01312 0.000001000.00000 97 D36 -0.02321 -0.01593 0.000001000.00000 98 D37 -0.06422 0.00326 0.000001000.00000 99 D38 -0.00809 0.02352 0.000001000.00000 100 D39 -0.01964 0.02071 0.000001000.00000 101 D40 -0.10836 -0.01771 0.000001000.00000 102 D41 -0.05222 0.00255 0.000001000.00000 103 D42 -0.06377 -0.00026 0.000001000.00000 104 D43 -0.08788 -0.02813 0.000001000.00000 105 D44 -0.04029 0.01137 0.000001000.00000 106 D45 0.07178 -0.05054 0.000001000.00000 107 D46 -0.08975 -0.03973 0.000001000.00000 108 D47 0.05891 -0.10401 0.000001000.00000 109 D48 0.08311 -0.04758 0.000001000.00000 110 D49 -0.06354 -0.06555 0.000001000.00000 111 D50 0.08513 -0.12983 0.000001000.00000 112 D51 0.02243 0.01829 0.000001000.00000 113 D52 0.00754 0.04707 0.000001000.00000 114 D53 -0.13911 0.02911 0.000001000.00000 115 D54 0.00956 -0.03518 0.000001000.00000 116 D55 0.12600 -0.19661 0.000001000.00000 117 D56 0.11111 -0.16783 0.000001000.00000 118 D57 -0.03554 -0.18579 0.000001000.00000 119 D58 0.11313 -0.25008 0.000001000.00000 RFO step: Lambda0=1.427695150D-05 Lambda=-1.93010912D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.06166877 RMS(Int)= 0.00315481 Iteration 2 RMS(Cart)= 0.00299626 RMS(Int)= 0.00102934 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00102933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65784 -0.00072 0.00000 -0.00254 -0.00205 2.65579 R2 2.05973 0.00001 0.00000 -0.00111 -0.00111 2.05862 R3 2.66608 0.00052 0.00000 -0.00333 -0.00298 2.66310 R4 2.06493 0.00000 0.00000 -0.00101 -0.00101 2.06393 R5 2.60968 0.00054 0.00000 -0.00578 -0.00557 2.60411 R6 2.06244 0.00008 0.00000 0.00072 0.00072 2.06317 R7 2.04655 0.00012 0.00000 0.00355 0.00437 2.05092 R8 3.77838 -0.00279 0.00000 -0.06203 -0.06296 3.71543 R9 4.23019 0.00025 0.00000 0.02168 0.02109 4.25128 R10 5.76703 0.00346 0.00000 0.08121 0.08045 5.84749 R11 4.29864 -0.00031 0.00000 0.04047 0.04167 4.34032 R12 2.05477 0.00014 0.00000 0.00078 0.00078 2.05555 R13 2.04130 0.00000 0.00000 -0.00317 -0.00293 2.03838 R14 5.30413 -0.00518 0.00000 -0.13994 -0.14087 5.16326 R15 4.02610 0.00275 0.00000 0.07296 0.07369 4.09979 R16 4.25731 -0.00182 0.00000 -0.01112 -0.01086 4.24645 R17 2.05236 -0.00002 0.00000 0.00170 0.00234 2.05470 R18 2.06354 0.00001 0.00000 -0.00169 -0.00190 2.06163 R19 2.63415 0.00071 0.00000 -0.00249 -0.00248 2.63167 R20 2.05586 0.00007 0.00000 0.00175 0.00175 2.05761 R21 2.04813 -0.00001 0.00000 -0.00182 -0.00182 2.04631 A1 1.98826 0.00023 0.00000 0.01089 0.01131 1.99957 A2 2.27451 -0.00073 0.00000 -0.02886 -0.03050 2.24401 A3 1.99691 0.00034 0.00000 0.01417 0.01508 2.01199 A4 1.97851 -0.00001 0.00000 0.00599 0.00681 1.98532 A5 2.28940 0.00006 0.00000 -0.00405 -0.00558 2.28382 A6 2.00217 -0.00011 0.00000 -0.00242 -0.00181 2.00037 A7 1.98970 -0.00025 0.00000 -0.00003 0.00031 1.99000 A8 2.18922 0.00004 0.00000 -0.01058 -0.00985 2.17937 A9 1.95491 -0.00169 0.00000 -0.03926 -0.04063 1.91429 A10 1.96915 -0.00131 0.00000 -0.02235 -0.02520 1.94395 A11 1.69809 0.00320 0.00000 0.06329 0.06472 1.76282 A12 1.53393 0.00144 0.00000 0.04071 0.04098 1.57491 A13 2.34838 0.00071 0.00000 0.05892 0.05916 2.40754 A14 1.20831 -0.00187 0.00000 -0.06189 -0.06111 1.14719 A15 0.82714 -0.00063 0.00000 -0.02326 -0.02303 0.80411 A16 1.30078 -0.00162 0.00000 -0.04769 -0.04762 1.25315 A17 0.63730 -0.00060 0.00000 -0.01278 -0.01270 0.62460 A18 2.03854 -0.00009 0.00000 0.00093 -0.00026 2.03828 A19 2.15145 0.00162 0.00000 0.04821 0.04669 2.19814 A20 1.75945 -0.00020 0.00000 -0.00174 -0.00421 1.75524 A21 2.06836 -0.00077 0.00000 -0.02317 -0.02752 2.04084 A22 1.90920 0.00201 0.00000 0.05098 0.05333 1.96253 A23 0.85709 0.00156 0.00000 0.06150 0.06113 0.91822 A24 2.33750 -0.00151 0.00000 -0.05510 -0.05736 2.28014 A25 1.91360 -0.00225 0.00000 -0.08262 -0.08152 1.83208 A26 1.76404 0.00278 0.00000 0.05272 0.05377 1.81781 A27 1.53480 -0.00057 0.00000 -0.00208 -0.00126 1.53354 A28 1.86195 0.00056 0.00000 0.01383 0.01187 1.87382 A29 1.53481 0.00007 0.00000 -0.00196 -0.00345 1.53136 A30 1.98620 -0.00020 0.00000 -0.00370 -0.00465 1.98156 A31 2.09483 -0.00075 0.00000 -0.01454 -0.01568 2.07915 A32 2.08043 -0.00050 0.00000 -0.01556 -0.01569 2.06474 A33 1.72922 0.00007 0.00000 0.01278 0.01256 1.74178 A34 1.54418 0.00303 0.00000 0.07218 0.07166 1.61583 A35 1.40642 -0.00074 0.00000 -0.01803 -0.01765 1.38877 A36 2.02458 0.00036 0.00000 0.01360 0.01111 2.03569 A37 1.42112 -0.00025 0.00000 0.00818 0.01001 1.43114 A38 2.06821 -0.00008 0.00000 -0.00724 -0.00813 2.06008 A39 2.19461 0.00002 0.00000 0.00275 0.00222 2.19683 A40 2.01993 0.00014 0.00000 0.00649 0.00563 2.02556 D1 0.04026 0.00007 0.00000 -0.00314 -0.00387 0.03638 D2 2.99631 -0.00036 0.00000 -0.00654 -0.00784 2.98847 D3 -2.85352 0.00083 0.00000 0.01359 0.01322 -2.84030 D4 0.10254 0.00040 0.00000 0.01019 0.00925 0.11179 D5 2.62207 0.00502 0.00000 0.13774 0.13693 2.75901 D6 -1.09681 0.00164 0.00000 0.06676 0.06566 -1.03115 D7 0.71512 0.00223 0.00000 0.08330 0.08191 0.79703 D8 -0.27072 0.00579 0.00000 0.15494 0.15461 -0.11611 D9 2.29359 0.00241 0.00000 0.08397 0.08334 2.37693 D10 -2.17767 0.00300 0.00000 0.10050 0.09959 -2.07808 D11 -2.39364 -0.00496 0.00000 -0.15807 -0.15833 -2.55197 D12 0.50633 -0.00142 0.00000 -0.03754 -0.03763 0.46870 D13 -0.32778 -0.00267 0.00000 -0.09646 -0.09569 -0.42347 D14 0.56042 -0.00538 0.00000 -0.16080 -0.16160 0.39882 D15 -2.82280 -0.00184 0.00000 -0.04027 -0.04090 -2.86369 D16 2.62629 -0.00310 0.00000 -0.09919 -0.09896 2.52732 D17 2.00220 -0.00116 0.00000 -0.03345 -0.03482 1.96738 D18 2.50037 -0.00063 0.00000 -0.01421 -0.01527 2.48510 D19 -1.71092 -0.00422 0.00000 -0.09750 -0.09747 -1.80839 D20 -1.21275 -0.00369 0.00000 -0.07825 -0.07791 -1.29066 D21 0.87677 -0.00066 0.00000 -0.02299 -0.02279 0.85398 D22 2.86393 -0.00084 0.00000 -0.02469 -0.02469 2.83924 D23 -1.32621 -0.00149 0.00000 -0.03993 -0.04009 -1.36630 D24 -1.21075 -0.00145 0.00000 -0.04219 -0.04115 -1.25190 D25 0.77641 -0.00164 0.00000 -0.04389 -0.04305 0.73336 D26 2.86946 -0.00228 0.00000 -0.05913 -0.05845 2.81100 D27 3.10469 -0.00036 0.00000 -0.02553 -0.02556 3.07913 D28 -1.19134 -0.00055 0.00000 -0.02723 -0.02746 -1.21880 D29 0.90171 -0.00119 0.00000 -0.04247 -0.04286 0.85884 D30 -0.98160 -0.00101 0.00000 -0.07149 -0.06974 -1.05134 D31 -1.29588 0.00063 0.00000 -0.00183 -0.00254 -1.29842 D32 1.91448 0.00269 0.00000 0.05432 0.05469 1.96917 D33 1.60020 0.00432 0.00000 0.12398 0.12189 1.72209 D34 -0.34027 0.00286 0.00000 0.11015 0.10925 -0.23102 D35 1.73018 0.00329 0.00000 0.11562 0.11621 1.84639 D36 -2.52138 0.00291 0.00000 0.10993 0.10963 -2.41175 D37 1.81745 0.00359 0.00000 0.13389 0.13255 1.95000 D38 -2.39528 0.00401 0.00000 0.13936 0.13950 -2.25577 D39 -0.36366 0.00363 0.00000 0.13368 0.13293 -0.23073 D40 -2.52178 0.00104 0.00000 0.06523 0.06520 -2.45657 D41 -0.45132 0.00146 0.00000 0.07070 0.07216 -0.37916 D42 1.58030 0.00108 0.00000 0.06501 0.06558 1.64588 D43 0.69216 0.00134 0.00000 0.07957 0.07973 0.77189 D44 -1.50192 0.00138 0.00000 0.07021 0.07016 -1.43176 D45 0.88477 0.00009 0.00000 -0.02247 -0.02306 0.86171 D46 -0.74213 -0.00343 0.00000 -0.11143 -0.11116 -0.85329 D47 2.36625 -0.00077 0.00000 -0.03544 -0.03577 2.33048 D48 1.03754 -0.00109 0.00000 -0.07370 -0.07498 0.96255 D49 -0.35290 -0.00379 0.00000 -0.12595 -0.12620 -0.47910 D50 2.75548 -0.00114 0.00000 -0.04996 -0.05081 2.70467 D51 -1.10273 -0.00349 0.00000 -0.09278 -0.09280 -1.19553 D52 -1.33918 -0.00431 0.00000 -0.12950 -0.12969 -1.46887 D53 -2.72962 -0.00701 0.00000 -0.18175 -0.18090 -2.91052 D54 0.37876 -0.00436 0.00000 -0.10576 -0.10551 0.27325 D55 2.58033 -0.00045 0.00000 -0.02246 -0.02348 2.55685 D56 2.34388 -0.00127 0.00000 -0.05917 -0.06036 2.28351 D57 0.95343 -0.00397 0.00000 -0.11142 -0.11158 0.84186 D58 -2.22137 -0.00131 0.00000 -0.03543 -0.03619 -2.25756 Item Value Threshold Converged? Maximum Force 0.007013 0.000450 NO RMS Force 0.002206 0.000300 NO Maximum Displacement 0.260964 0.001800 NO RMS Displacement 0.062105 0.001200 NO Predicted change in Energy=-1.456820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029825 0.745229 1.220283 2 6 0 -0.277427 -0.625799 1.251573 3 1 0 -0.441821 1.333144 2.006825 4 1 0 -0.977664 -0.901711 2.043030 5 6 0 0.607176 1.492660 0.174339 6 1 0 0.406509 2.564363 0.230661 7 1 0 1.578842 1.294711 -0.266742 8 6 0 -0.006380 -1.631139 0.348909 9 1 0 -0.748293 -2.421384 0.257940 10 1 0 0.817620 -1.652169 -0.346861 11 6 0 -0.266979 1.036123 -1.526559 12 1 0 -1.329507 1.104449 -1.306138 13 1 0 0.151820 1.954196 -1.941245 14 1 0 1.343073 -0.295558 -1.956303 15 6 0 0.260305 -0.180833 -1.951273 16 1 0 -0.309252 -1.025939 -2.317313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405383 0.000000 3 H 1.089377 2.105918 0.000000 4 H 2.098656 1.092183 2.298481 0.000000 5 C 1.409250 2.535907 2.117508 3.425891 0.000000 6 H 2.104873 3.418650 2.321707 4.149010 1.091781 7 H 2.216445 3.072357 3.041984 4.085956 1.085298 8 C 2.531349 1.378033 3.424218 2.084587 3.188266 9 H 3.399854 2.105503 4.153192 2.355539 4.142948 10 H 2.970535 2.192614 4.004763 3.081852 3.194665 11 C 2.778102 3.237300 3.550154 4.123377 1.966120 12 H 2.891302 3.262288 3.437443 3.919873 2.468453 13 H 3.386997 4.127314 4.040467 5.030546 2.212705 14 H 3.591456 3.609092 4.641648 4.663465 2.877308 15 C 3.312020 3.278014 4.295538 4.243429 2.727476 16 H 3.970717 3.591388 4.927577 4.413026 3.659441 6 7 8 9 10 6 H 0.000000 7 H 1.798274 0.000000 8 C 4.217427 3.384162 0.000000 9 H 5.117810 4.415904 1.087749 0.000000 10 H 4.275709 3.044664 1.078663 1.846499 0.000000 11 C 2.424236 2.249680 3.271021 3.920517 3.129690 12 H 2.739863 3.094356 3.460244 3.900724 3.623440 13 H 2.270318 2.296796 4.257283 4.979188 3.998902 14 H 3.720095 2.332200 2.986436 3.714272 2.169515 15 C 3.509745 2.598733 2.732278 3.304233 2.247124 16 H 4.460353 3.627003 2.750770 2.961747 2.354715 11 12 13 14 15 11 C 0.000000 12 H 1.087300 0.000000 13 H 1.090970 1.822021 0.000000 14 H 2.133148 3.086328 2.545722 0.000000 15 C 1.392621 2.143747 2.137806 1.088840 0.000000 16 H 2.208887 2.569426 3.038950 1.842270 1.082859 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 -0.906787 -1.176581 0.000357 2 6 0 -1.622590 0.023909 0.147166 3 1 0 -1.366249 -2.039530 0.480934 4 1 0 -2.524159 -0.073155 0.755946 5 6 0 0.427228 -1.358913 -0.415750 6 1 0 0.865850 -2.307230 -0.099059 7 1 0 0.828667 -1.036817 -1.371246 8 6 0 -1.283799 1.320453 -0.174035 9 1 0 -1.666057 2.102826 0.477861 10 1 0 -0.592963 1.621729 -0.945717 11 6 0 1.592164 -0.077329 0.514892 12 1 0 1.310890 -0.173290 1.560787 13 1 0 2.439089 -0.704266 0.232257 14 1 0 1.516582 1.185245 -1.202814 15 6 0 1.442849 1.154715 -0.116902 16 1 0 1.293959 2.106968 0.376688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4404976 3.2093442 2.0761540 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3962137148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.23D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.003428 0.001239 -0.011223 Ang= -1.35 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.508929701 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 2.78D+02 1.53D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 3.31D+01 9.31D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.41D-01 7.54D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 4.14D-04 2.27D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.67D-07 5.86D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.43D-10 1.24D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 9.00D-14 3.60D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 76.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.002687127 -0.000441548 0.003341015 2 6 -0.001026361 -0.001106320 0.002365987 3 1 -0.003655045 -0.000060586 -0.002154716 4 1 -0.002837614 0.001123931 -0.002146779 5 6 -0.004936460 0.001971423 -0.008032485 6 1 0.005819153 0.000960139 0.003850759 7 1 0.002026979 -0.004461757 0.003857301 8 6 -0.003165584 0.009538715 -0.009405210 9 1 0.006403506 -0.006582864 0.003074922 10 1 0.004637553 -0.000347538 0.003925916 11 6 0.003557815 0.002836998 0.007631828 12 1 -0.003122624 -0.000142777 -0.007066421 13 1 0.000178460 0.000240069 0.001603241 14 1 0.000072908 0.000968731 -0.010193610 15 6 -0.002802932 -0.005336855 0.005400324 16 1 -0.003836881 0.000840238 0.003947929 ------------------------------------------------------------------- Cartesian Forces: Max 0.010193610 RMS 0.004336504 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004257388 RMS 0.001520619 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02384 0.00014 0.00306 0.00373 0.00573 Eigenvalues --- 0.00879 0.00993 0.01074 0.01281 0.01376 Eigenvalues --- 0.01566 0.01730 0.01955 0.02106 0.02258 Eigenvalues --- 0.03084 0.03389 0.03748 0.04249 0.04690 Eigenvalues --- 0.04841 0.05284 0.06204 0.06487 0.07865 Eigenvalues --- 0.13013 0.13501 0.14590 0.24183 0.29308 Eigenvalues --- 0.30028 0.31247 0.33769 0.34418 0.34666 Eigenvalues --- 0.34986 0.35916 0.36812 0.37279 0.41043 Eigenvalues --- 0.44075 0.491111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 D9 R9 1 0.53768 0.27152 -0.25453 0.20183 0.19454 D6 D55 A14 D57 A15 1 0.19298 -0.19128 0.17828 -0.17739 0.16515 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05147 0.06613 -0.00089 -0.02384 2 R2 0.00120 0.00159 -0.00664 0.00014 3 R3 0.00377 -0.08844 0.00754 0.00306 4 R4 0.00071 -0.00161 0.00170 0.00373 5 R5 0.03273 -0.04818 0.00071 0.00573 6 R6 0.00334 -0.00272 0.00477 0.00879 7 R7 -0.01060 -0.01402 0.00394 0.00993 8 R8 -0.30500 0.53768 0.00466 0.01074 9 R9 -0.10191 0.19454 -0.00175 0.01281 10 R10 -0.04143 0.09778 -0.00482 0.01376 11 R11 -0.07470 -0.01477 0.00450 0.01566 12 R12 0.00484 -0.00069 0.00314 0.01730 13 R13 0.00962 0.00824 -0.00472 0.01955 14 R14 -0.44234 0.27152 0.00449 0.02106 15 R15 0.00162 0.08996 -0.00104 0.02258 16 R16 -0.14775 0.06775 -0.00038 0.03084 17 R17 -0.00023 -0.00659 -0.00271 0.03389 18 R18 -0.02630 -0.01034 -0.00011 0.03748 19 R19 0.04714 -0.08840 -0.00046 0.04249 20 R20 0.00672 -0.00099 0.00009 0.04690 21 R21 0.00460 0.00277 -0.00005 0.04841 22 A1 0.00610 -0.02304 -0.00022 0.05284 23 A2 -0.00091 0.02686 -0.00024 0.06204 24 A3 0.00251 -0.00482 -0.00024 0.06487 25 A4 -0.00159 -0.01361 0.00008 0.07865 26 A5 0.02069 0.00453 -0.00018 0.13013 27 A6 -0.01691 0.00737 -0.00004 0.13501 28 A7 -0.02092 0.02723 0.00003 0.14590 29 A8 -0.02789 0.05893 -0.00007 0.24183 30 A9 -0.02079 -0.01468 0.00002 0.29308 31 A10 -0.01541 0.02679 0.00003 0.30028 32 A11 0.03602 -0.02088 -0.00005 0.31247 33 A12 0.09507 -0.15042 -0.00026 0.33769 34 A13 -0.15220 0.07681 0.00013 0.34418 35 A14 -0.07951 0.17828 -0.00004 0.34666 36 A15 -0.09591 0.16515 0.00005 0.34986 37 A16 -0.06176 0.12100 -0.00014 0.35916 38 A17 -0.00373 -0.01571 -0.00109 0.36812 39 A18 -0.00631 0.00894 0.00065 0.37279 40 A19 0.06284 -0.01972 -0.00010 0.41043 41 A20 -0.00186 0.02329 -0.00010 0.44075 42 A21 -0.04068 0.00688 0.00071 0.49111 43 A22 0.01113 0.02634 0.000001000.00000 44 A23 0.13388 -0.09198 0.000001000.00000 45 A24 -0.18630 0.11319 0.000001000.00000 46 A25 -0.19240 0.12589 0.000001000.00000 47 A26 0.04008 -0.04878 0.000001000.00000 48 A27 0.04630 -0.12773 0.000001000.00000 49 A28 0.00825 -0.03693 0.000001000.00000 50 A29 0.01991 -0.01708 0.000001000.00000 51 A30 -0.01162 0.01264 0.000001000.00000 52 A31 -0.02393 0.04518 0.000001000.00000 53 A32 -0.01808 0.06320 0.000001000.00000 54 A33 0.03358 -0.00080 0.000001000.00000 55 A34 0.11139 -0.01696 0.000001000.00000 56 A35 -0.02641 -0.04962 0.000001000.00000 57 A36 0.10509 -0.01820 0.000001000.00000 58 A37 -0.04198 -0.05394 0.000001000.00000 59 A38 0.03077 0.02480 0.000001000.00000 60 A39 -0.04133 -0.01253 0.000001000.00000 61 A40 0.00575 -0.00968 0.000001000.00000 62 D1 -0.01018 -0.03880 0.000001000.00000 63 D2 0.00257 -0.05011 0.000001000.00000 64 D3 -0.04695 -0.03225 0.000001000.00000 65 D4 -0.03420 -0.04356 0.000001000.00000 66 D5 -0.04131 -0.00720 0.000001000.00000 67 D6 -0.15565 0.19298 0.000001000.00000 68 D7 -0.06076 0.01228 0.000001000.00000 69 D8 -0.07874 0.00165 0.000001000.00000 70 D9 -0.19308 0.20183 0.000001000.00000 71 D10 -0.09819 0.02113 0.000001000.00000 72 D11 0.09518 -0.06614 0.000001000.00000 73 D12 0.25286 -0.10507 0.000001000.00000 74 D13 0.10430 -0.01210 0.000001000.00000 75 D14 0.10938 -0.07934 0.000001000.00000 76 D15 0.26706 -0.11827 0.000001000.00000 77 D16 0.11850 -0.02530 0.000001000.00000 78 D17 0.06100 -0.11124 0.000001000.00000 79 D18 0.04062 -0.13444 0.000001000.00000 80 D19 -0.05238 0.08423 0.000001000.00000 81 D20 -0.07275 0.06104 0.000001000.00000 82 D21 0.04802 0.00516 0.000001000.00000 83 D22 0.05082 -0.01829 0.000001000.00000 84 D23 0.04841 0.00057 0.000001000.00000 85 D24 0.06203 -0.00860 0.000001000.00000 86 D25 0.06483 -0.03206 0.000001000.00000 87 D26 0.06241 -0.01320 0.000001000.00000 88 D27 0.05474 -0.00250 0.000001000.00000 89 D28 0.05754 -0.02596 0.000001000.00000 90 D29 0.05512 -0.00710 0.000001000.00000 91 D30 -0.07014 0.05405 0.000001000.00000 92 D31 -0.06383 0.03228 0.000001000.00000 93 D32 0.08988 0.01519 0.000001000.00000 94 D33 0.09619 -0.00657 0.000001000.00000 95 D34 -0.07931 -0.03838 0.000001000.00000 96 D35 -0.01803 -0.01684 0.000001000.00000 97 D36 -0.03150 -0.02162 0.000001000.00000 98 D37 -0.08231 0.00072 0.000001000.00000 99 D38 -0.02103 0.02226 0.000001000.00000 100 D39 -0.03450 0.01748 0.000001000.00000 101 D40 -0.11589 -0.02585 0.000001000.00000 102 D41 -0.05460 -0.00430 0.000001000.00000 103 D42 -0.06807 -0.00908 0.000001000.00000 104 D43 -0.09240 -0.03954 0.000001000.00000 105 D44 -0.04403 0.00620 0.000001000.00000 106 D45 0.07611 -0.04090 0.000001000.00000 107 D46 -0.07982 -0.02700 0.000001000.00000 108 D47 0.06312 -0.10414 0.000001000.00000 109 D48 0.08694 -0.02897 0.000001000.00000 110 D49 -0.05422 -0.04956 0.000001000.00000 111 D50 0.08872 -0.12670 0.000001000.00000 112 D51 0.03234 0.02337 0.000001000.00000 113 D52 0.01756 0.05785 0.000001000.00000 114 D53 -0.12360 0.03727 0.000001000.00000 115 D54 0.01934 -0.03987 0.000001000.00000 116 D55 0.12948 -0.19128 0.000001000.00000 117 D56 0.11471 -0.15681 0.000001000.00000 118 D57 -0.02645 -0.17739 0.000001000.00000 119 D58 0.11649 -0.25453 0.000001000.00000 RFO step: Lambda0=3.341332023D-05 Lambda=-1.31300790D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.933 Iteration 1 RMS(Cart)= 0.06806313 RMS(Int)= 0.00421441 Iteration 2 RMS(Cart)= 0.00367467 RMS(Int)= 0.00142905 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00142901 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00142901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65579 -0.00085 0.00000 -0.00447 -0.00365 2.65214 R2 2.05862 -0.00001 0.00000 -0.00080 -0.00080 2.05782 R3 2.66310 0.00052 0.00000 -0.00361 -0.00259 2.66050 R4 2.06393 -0.00002 0.00000 -0.00123 -0.00123 2.06269 R5 2.60411 0.00080 0.00000 -0.00135 -0.00136 2.60274 R6 2.06317 0.00007 0.00000 -0.00065 -0.00065 2.06252 R7 2.05092 0.00001 0.00000 0.00144 0.00197 2.05288 R8 3.71543 -0.00181 0.00000 -0.02557 -0.02636 3.68907 R9 4.25128 0.00029 0.00000 0.03847 0.03763 4.28890 R10 5.84749 0.00174 0.00000 0.05260 0.05248 5.89996 R11 4.34032 0.00092 0.00000 0.08673 0.08800 4.42832 R12 2.05555 0.00016 0.00000 0.00079 0.00079 2.05633 R13 2.03838 0.00009 0.00000 -0.00147 -0.00030 2.03807 R14 5.16326 -0.00333 0.00000 -0.12449 -0.12649 5.03677 R15 4.09979 0.00171 0.00000 0.05991 0.06209 4.16188 R16 4.24645 -0.00040 0.00000 0.04186 0.04058 4.28703 R17 2.05470 0.00007 0.00000 0.00098 0.00109 2.05578 R18 2.06163 0.00003 0.00000 -0.00101 -0.00100 2.06063 R19 2.63167 0.00094 0.00000 -0.00045 -0.00069 2.63098 R20 2.05761 0.00005 0.00000 0.00120 0.00129 2.05890 R21 2.04631 0.00003 0.00000 -0.00099 -0.00099 2.04531 A1 1.99957 0.00031 0.00000 0.01501 0.01553 2.01510 A2 2.24401 -0.00066 0.00000 -0.03413 -0.03622 2.20779 A3 2.01199 0.00024 0.00000 0.01538 0.01658 2.02857 A4 1.98532 0.00006 0.00000 0.01103 0.01238 1.99770 A5 2.28382 -0.00014 0.00000 -0.01418 -0.01695 2.26687 A6 2.00037 0.00006 0.00000 0.00368 0.00490 2.00526 A7 1.99000 -0.00001 0.00000 0.00921 0.00988 1.99989 A8 2.17937 -0.00038 0.00000 -0.02345 -0.02284 2.15653 A9 1.91429 -0.00093 0.00000 -0.03402 -0.03511 1.87918 A10 1.94395 -0.00059 0.00000 -0.00554 -0.00733 1.93662 A11 1.76282 0.00164 0.00000 0.03736 0.03810 1.80091 A12 1.57491 0.00104 0.00000 0.03357 0.03360 1.60852 A13 2.40754 0.00143 0.00000 0.10006 0.10091 2.50846 A14 1.14719 -0.00151 0.00000 -0.05853 -0.05659 1.09061 A15 0.80411 -0.00060 0.00000 -0.02200 -0.02151 0.78260 A16 1.25315 -0.00115 0.00000 -0.04146 -0.04110 1.21206 A17 0.62460 -0.00027 0.00000 -0.00672 -0.00678 0.61781 A18 2.03828 -0.00012 0.00000 0.00143 0.00090 2.03918 A19 2.19814 0.00107 0.00000 0.03531 0.03147 2.22961 A20 1.75524 -0.00011 0.00000 0.00184 -0.00087 1.75437 A21 2.04084 -0.00068 0.00000 -0.02376 -0.02647 2.01437 A22 1.96253 0.00129 0.00000 0.02964 0.03132 1.99385 A23 0.91822 0.00137 0.00000 0.07951 0.07880 0.99702 A24 2.28014 -0.00137 0.00000 -0.07000 -0.07483 2.20532 A25 1.83208 -0.00186 0.00000 -0.10021 -0.09822 1.73385 A26 1.81781 0.00134 0.00000 0.01956 0.02066 1.83847 A27 1.53354 0.00003 0.00000 0.00866 0.00998 1.54353 A28 1.87382 0.00026 0.00000 0.01157 0.00831 1.88213 A29 1.53136 -0.00011 0.00000 -0.00281 -0.00512 1.52625 A30 1.98156 -0.00017 0.00000 -0.00313 -0.00393 1.97763 A31 2.07915 -0.00033 0.00000 -0.00711 -0.00684 2.07231 A32 2.06474 -0.00047 0.00000 -0.01346 -0.01314 2.05160 A33 1.74178 0.00012 0.00000 0.01785 0.01747 1.75925 A34 1.61583 0.00173 0.00000 0.04956 0.04782 1.66365 A35 1.38877 -0.00029 0.00000 -0.00873 -0.00781 1.38096 A36 2.03569 0.00010 0.00000 0.00068 -0.00488 2.03082 A37 1.43114 0.00036 0.00000 0.04075 0.04354 1.47467 A38 2.06008 -0.00010 0.00000 -0.00590 -0.00582 2.05427 A39 2.19683 -0.00005 0.00000 -0.00116 -0.00145 2.19538 A40 2.02556 0.00010 0.00000 0.00478 0.00324 2.02880 D1 0.03638 -0.00011 0.00000 -0.01153 -0.01223 0.02416 D2 2.98847 -0.00022 0.00000 -0.00704 -0.00890 2.97957 D3 -2.84030 0.00041 0.00000 0.00268 0.00269 -2.83761 D4 0.11179 0.00029 0.00000 0.00717 0.00601 0.11780 D5 2.75901 0.00314 0.00000 0.12007 0.11866 2.87767 D6 -1.03115 0.00127 0.00000 0.08586 0.08408 -0.94707 D7 0.79703 0.00170 0.00000 0.09010 0.08849 0.88553 D8 -0.11611 0.00364 0.00000 0.13448 0.13389 0.01778 D9 2.37693 0.00178 0.00000 0.10027 0.09931 2.47623 D10 -2.07808 0.00221 0.00000 0.10451 0.10372 -1.97436 D11 -2.55197 -0.00353 0.00000 -0.14931 -0.14840 -2.70037 D12 0.46870 -0.00077 0.00000 -0.01922 -0.01853 0.45018 D13 -0.42347 -0.00207 0.00000 -0.11044 -0.10943 -0.53290 D14 0.39882 -0.00364 0.00000 -0.14417 -0.14443 0.25439 D15 -2.86369 -0.00088 0.00000 -0.01409 -0.01455 -2.87825 D16 2.52732 -0.00218 0.00000 -0.10531 -0.10546 2.42186 D17 1.96738 -0.00076 0.00000 -0.04319 -0.04459 1.92279 D18 2.48510 -0.00027 0.00000 -0.02062 -0.02201 2.46309 D19 -1.80839 -0.00240 0.00000 -0.07178 -0.07239 -1.88078 D20 -1.29066 -0.00191 0.00000 -0.04921 -0.04982 -1.34049 D21 0.85398 -0.00035 0.00000 -0.01874 -0.01860 0.83538 D22 2.83924 -0.00043 0.00000 -0.01836 -0.01829 2.82095 D23 -1.36630 -0.00088 0.00000 -0.02814 -0.02761 -1.39391 D24 -1.25190 -0.00081 0.00000 -0.03426 -0.03398 -1.28588 D25 0.73336 -0.00088 0.00000 -0.03388 -0.03367 0.69969 D26 2.81100 -0.00133 0.00000 -0.04367 -0.04299 2.76801 D27 3.07913 -0.00056 0.00000 -0.03877 -0.03864 3.04048 D28 -1.21880 -0.00063 0.00000 -0.03839 -0.03833 -1.25713 D29 0.85884 -0.00108 0.00000 -0.04817 -0.04766 0.81119 D30 -1.05134 -0.00156 0.00000 -0.14325 -0.13919 -1.19053 D31 -1.29842 -0.00009 0.00000 -0.04457 -0.04492 -1.34334 D32 1.96917 0.00124 0.00000 -0.01144 -0.00927 1.95991 D33 1.72209 0.00271 0.00000 0.08724 0.08501 1.80710 D34 -0.23102 0.00238 0.00000 0.13454 0.13441 -0.09660 D35 1.84639 0.00268 0.00000 0.14214 0.14339 1.98978 D36 -2.41175 0.00247 0.00000 0.13830 0.13840 -2.27335 D37 1.95000 0.00284 0.00000 0.15273 0.15171 2.10172 D38 -2.25577 0.00313 0.00000 0.16033 0.16068 -2.09509 D39 -0.23073 0.00293 0.00000 0.15649 0.15570 -0.07503 D40 -2.45657 0.00137 0.00000 0.11785 0.11868 -2.33789 D41 -0.37916 0.00167 0.00000 0.12546 0.12765 -0.25151 D42 1.64588 0.00147 0.00000 0.12161 0.12266 1.76854 D43 0.77189 0.00167 0.00000 0.13774 0.13766 0.90955 D44 -1.43176 0.00152 0.00000 0.11778 0.11716 -1.31460 D45 0.86171 -0.00045 0.00000 -0.05219 -0.05387 0.80783 D46 -0.85329 -0.00251 0.00000 -0.11827 -0.11792 -0.97121 D47 2.33048 -0.00073 0.00000 -0.05045 -0.05135 2.27913 D48 0.96255 -0.00167 0.00000 -0.12641 -0.12674 0.83581 D49 -0.47910 -0.00290 0.00000 -0.13789 -0.13756 -0.61666 D50 2.70467 -0.00112 0.00000 -0.07006 -0.07099 2.63368 D51 -1.19553 -0.00220 0.00000 -0.08252 -0.08331 -1.27884 D52 -1.46887 -0.00302 0.00000 -0.13712 -0.13654 -1.60541 D53 -2.91052 -0.00426 0.00000 -0.14860 -0.14736 -3.05789 D54 0.27325 -0.00248 0.00000 -0.08078 -0.08079 0.19246 D55 2.55685 -0.00045 0.00000 -0.04023 -0.04226 2.51460 D56 2.28351 -0.00127 0.00000 -0.09484 -0.09549 2.18803 D57 0.84186 -0.00250 0.00000 -0.10631 -0.10630 0.73555 D58 -2.25756 -0.00072 0.00000 -0.03849 -0.03973 -2.29729 Item Value Threshold Converged? Maximum Force 0.004257 0.000450 NO RMS Force 0.001521 0.000300 NO Maximum Displacement 0.308078 0.001800 NO RMS Displacement 0.068590 0.001200 NO Predicted change in Energy=-1.055411D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016996 0.764342 1.212152 2 6 0 -0.307265 -0.608727 1.222495 3 1 0 -0.556157 1.362266 1.945369 4 1 0 -1.060827 -0.905865 1.954133 5 6 0 0.630320 1.475664 0.183986 6 1 0 0.530747 2.560539 0.250071 7 1 0 1.599945 1.198296 -0.219776 8 6 0 0.059596 -1.595662 0.334599 9 1 0 -0.585265 -2.470362 0.278403 10 1 0 0.920842 -1.613098 -0.314337 11 6 0 -0.272982 1.046924 -1.492675 12 1 0 -1.334781 1.159610 -1.284459 13 1 0 0.178147 1.938588 -1.929110 14 1 0 1.272287 -0.307397 -2.052746 15 6 0 0.196550 -0.190112 -1.925873 16 1 0 -0.416313 -1.024661 -2.241104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403454 0.000000 3 H 1.088952 2.114074 0.000000 4 H 2.104688 1.091531 2.323615 0.000000 5 C 1.407878 2.510429 2.126748 3.415418 0.000000 6 H 2.109964 3.419375 2.343343 4.177666 1.091437 7 H 2.203006 2.997154 3.059987 4.029030 1.086338 8 C 2.519044 1.377312 3.423897 2.086637 3.127532 9 H 3.414400 2.105772 4.179552 2.341341 4.130095 10 H 2.976899 2.208814 4.017535 3.094050 3.142162 11 C 2.731569 3.180331 3.464069 4.039130 1.952169 12 H 2.850589 3.235371 3.328530 3.850937 2.473427 13 H 3.359235 4.081305 3.985340 4.970467 2.209962 14 H 3.670208 3.648696 4.702754 4.675110 2.931620 15 C 3.286910 3.215787 4.238273 4.140983 2.722953 16 H 3.909599 3.490188 4.821155 4.246119 3.637050 6 7 8 9 10 6 H 0.000000 7 H 1.794337 0.000000 8 C 4.183675 3.238242 0.000000 9 H 5.153276 4.299114 1.088165 0.000000 10 H 4.229655 2.893797 1.078502 1.831556 0.000000 11 C 2.444212 2.269590 3.229985 3.950385 3.144744 12 H 2.792414 3.122125 3.486712 4.022563 3.703631 13 H 2.293464 2.343366 4.198733 4.989464 3.971594 14 H 3.752053 2.394629 2.971475 3.682821 2.202370 15 C 3.523137 2.609207 2.665345 3.266437 2.268598 16 H 4.467274 3.618370 2.680817 2.909727 2.417989 11 12 13 14 15 11 C 0.000000 12 H 1.087874 0.000000 13 H 1.090439 1.819706 0.000000 14 H 2.129722 3.088555 2.501375 0.000000 15 C 1.392256 2.139658 2.128781 1.089524 0.000000 16 H 2.207296 2.555347 3.038350 1.844265 1.082333 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 -0.889625 -1.185777 0.035852 2 6 0 -1.592120 0.020146 0.183949 3 1 0 -1.297465 -2.035139 0.581806 4 1 0 -2.453401 -0.037642 0.852003 5 6 0 0.417549 -1.337387 -0.464580 6 1 0 0.872254 -2.308314 -0.260184 7 1 0 0.740345 -0.952115 -1.427648 8 6 0 -1.256089 1.293307 -0.219947 9 1 0 -1.699068 2.117757 0.335169 10 1 0 -0.606637 1.578397 -1.032414 11 6 0 1.570185 -0.093476 0.502415 12 1 0 1.327969 -0.234605 1.553550 13 1 0 2.428531 -0.680805 0.174782 14 1 0 1.572328 1.273604 -1.130621 15 6 0 1.401529 1.169063 -0.059658 16 1 0 1.206579 2.083599 0.485377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4406657 3.2986149 2.1315468 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5502173051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.15D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004518 -0.001256 -0.002585 Ang= -0.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.519457516 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 2.39D+02 1.40D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.76D+01 8.68D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-01 6.72D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 3.51D-04 1.99D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.24D-07 4.84D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.28D-10 1.27D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 8.19D-14 3.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 74.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.001632141 -0.000710924 0.002009638 2 6 -0.000704083 -0.000722229 0.002216491 3 1 -0.002185926 -0.000051426 -0.001594213 4 1 -0.001383354 0.000574509 -0.001213190 5 6 -0.002539833 0.002275174 -0.003801127 6 1 0.002933330 0.000243434 0.001859685 7 1 0.000639113 -0.004085910 0.003129001 8 6 -0.003426697 0.003851661 -0.008272713 9 1 0.004305289 -0.003389235 0.001114008 10 1 0.005751041 0.002333489 0.005880609 11 6 0.003313192 0.003158021 0.003172653 12 1 -0.001443566 0.000036020 -0.003586573 13 1 -0.000123190 0.000411774 0.000514854 14 1 -0.001329765 -0.000790929 -0.006798507 15 6 -0.002155076 -0.004472452 0.002601579 16 1 -0.003282617 0.001339026 0.002767803 ------------------------------------------------------------------- Cartesian Forces: Max 0.008272713 RMS 0.003011507 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002273213 RMS 0.001044431 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02310 0.00026 0.00329 0.00354 0.00573 Eigenvalues --- 0.00986 0.01016 0.01117 0.01304 0.01466 Eigenvalues --- 0.01602 0.01746 0.01968 0.02187 0.02348 Eigenvalues --- 0.03121 0.03533 0.03791 0.04312 0.04718 Eigenvalues --- 0.04836 0.05288 0.06191 0.06467 0.07934 Eigenvalues --- 0.12844 0.13441 0.14793 0.24112 0.29576 Eigenvalues --- 0.30125 0.31151 0.34032 0.34598 0.34813 Eigenvalues --- 0.35138 0.35804 0.36883 0.37397 0.41231 Eigenvalues --- 0.44241 0.494741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 R9 D6 1 0.53298 0.29722 -0.25516 0.20259 0.18613 D55 D9 A14 D57 A15 1 -0.18094 0.18057 0.17390 -0.16456 0.15856 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05071 0.06735 -0.00112 -0.02310 2 R2 0.00130 0.00163 -0.00648 0.00026 3 R3 -0.00074 -0.08943 0.00638 0.00329 4 R4 0.00089 -0.00125 0.00234 0.00354 5 R5 0.03539 -0.05066 -0.00015 0.00573 6 R6 0.00334 -0.00268 0.00254 0.00986 7 R7 -0.01002 -0.01499 0.00145 0.01016 8 R8 -0.30126 0.53298 0.00270 0.01117 9 R9 -0.10770 0.20259 -0.00156 0.01304 10 R10 -0.04865 0.10562 -0.00106 0.01466 11 R11 -0.08556 -0.01479 0.00254 0.01602 12 R12 0.00460 -0.00053 0.00221 0.01746 13 R13 0.01083 0.00848 -0.00161 0.01968 14 R14 -0.43022 0.29722 0.00200 0.02187 15 R15 0.00056 0.09258 0.00006 0.02348 16 R16 -0.14928 0.07267 -0.00044 0.03121 17 R17 0.00122 -0.00692 -0.00081 0.03533 18 R18 -0.02769 -0.00981 0.00000 0.03791 19 R19 0.04511 -0.09120 -0.00015 0.04312 20 R20 -0.00106 -0.00118 0.00002 0.04718 21 R21 0.00452 0.00261 -0.00001 0.04836 22 A1 0.00545 -0.02387 -0.00005 0.05288 23 A2 0.00095 0.03244 -0.00022 0.06191 24 A3 0.00151 -0.00627 -0.00001 0.06467 25 A4 -0.00767 -0.01433 0.00002 0.07934 26 A5 0.03042 0.00722 -0.00021 0.12844 27 A6 -0.02087 0.00667 -0.00004 0.13441 28 A7 -0.02388 0.02773 0.00000 0.14793 29 A8 -0.02149 0.05891 0.00006 0.24112 30 A9 -0.01877 -0.01916 -0.00011 0.29576 31 A10 -0.01862 0.03101 -0.00001 0.30125 32 A11 0.03175 -0.01929 -0.00003 0.31151 33 A12 0.09180 -0.14611 -0.00050 0.34032 34 A13 -0.15832 0.06218 0.00002 0.34598 35 A14 -0.07959 0.17390 0.00006 0.34813 36 A15 -0.09347 0.15856 0.00012 0.35138 37 A16 -0.05899 0.11498 -0.00010 0.35804 38 A17 -0.00311 -0.01531 -0.00089 0.36883 39 A18 -0.05159 0.01063 0.00041 0.37397 40 A19 0.05463 -0.02117 -0.00044 0.41231 41 A20 -0.00318 0.01519 0.00007 0.44241 42 A21 -0.00393 0.01093 0.00081 0.49474 43 A22 0.01507 0.02882 0.000001000.00000 44 A23 0.12278 -0.09868 0.000001000.00000 45 A24 -0.17663 0.11966 0.000001000.00000 46 A25 -0.17482 0.13203 0.000001000.00000 47 A26 0.03805 -0.05189 0.000001000.00000 48 A27 0.04268 -0.13167 0.000001000.00000 49 A28 0.00875 -0.03326 0.000001000.00000 50 A29 0.01895 -0.01329 0.000001000.00000 51 A30 -0.01281 0.01643 0.000001000.00000 52 A31 -0.02248 0.04573 0.000001000.00000 53 A32 -0.01913 0.06909 0.000001000.00000 54 A33 0.03561 -0.00407 0.000001000.00000 55 A34 0.10624 -0.01917 0.000001000.00000 56 A35 -0.03229 -0.05652 0.000001000.00000 57 A36 0.10408 -0.01399 0.000001000.00000 58 A37 -0.04357 -0.06663 0.000001000.00000 59 A38 -0.01090 0.02746 0.000001000.00000 60 A39 -0.04391 -0.01128 0.000001000.00000 61 A40 0.04395 -0.00824 0.000001000.00000 62 D1 -0.00644 -0.03295 0.000001000.00000 63 D2 0.00370 -0.03564 0.000001000.00000 64 D3 -0.04093 -0.04086 0.000001000.00000 65 D4 -0.03080 -0.04355 0.000001000.00000 66 D5 -0.04896 -0.00986 0.000001000.00000 67 D6 -0.15695 0.18613 0.000001000.00000 68 D7 -0.06274 0.01087 0.000001000.00000 69 D8 -0.08424 -0.01542 0.000001000.00000 70 D9 -0.19222 0.18057 0.000001000.00000 71 D10 -0.09801 0.00530 0.000001000.00000 72 D11 0.11538 -0.06428 0.000001000.00000 73 D12 0.24348 -0.12047 0.000001000.00000 74 D13 0.10266 -0.01082 0.000001000.00000 75 D14 0.12672 -0.06879 0.000001000.00000 76 D15 0.25482 -0.12499 0.000001000.00000 77 D16 0.11400 -0.01534 0.000001000.00000 78 D17 0.05859 -0.10486 0.000001000.00000 79 D18 0.04317 -0.13364 0.000001000.00000 80 D19 -0.04776 0.08343 0.000001000.00000 81 D20 -0.06318 0.05465 0.000001000.00000 82 D21 0.04388 0.00227 0.000001000.00000 83 D22 0.04629 -0.02322 0.000001000.00000 84 D23 0.04227 -0.00101 0.000001000.00000 85 D24 0.06375 -0.01063 0.000001000.00000 86 D25 0.06616 -0.03612 0.000001000.00000 87 D26 0.06213 -0.01391 0.000001000.00000 88 D27 0.05410 -0.00094 0.000001000.00000 89 D28 0.05651 -0.02644 0.000001000.00000 90 D29 0.05249 -0.00423 0.000001000.00000 91 D30 -0.02881 0.06877 0.000001000.00000 92 D31 -0.06507 0.05226 0.000001000.00000 93 D32 0.09795 0.01325 0.000001000.00000 94 D33 0.06169 -0.00326 0.000001000.00000 95 D34 -0.08674 -0.04178 0.000001000.00000 96 D35 -0.06153 -0.01929 0.000001000.00000 97 D36 -0.03501 -0.02506 0.000001000.00000 98 D37 -0.14400 -0.00219 0.000001000.00000 99 D38 -0.11879 0.02030 0.000001000.00000 100 D39 -0.09227 0.01453 0.000001000.00000 101 D40 -0.12183 -0.03280 0.000001000.00000 102 D41 -0.09661 -0.01032 0.000001000.00000 103 D42 -0.07010 -0.01608 0.000001000.00000 104 D43 -0.09340 -0.04856 0.000001000.00000 105 D44 -0.04597 0.00463 0.000001000.00000 106 D45 0.07923 -0.03193 0.000001000.00000 107 D46 -0.06229 -0.01555 0.000001000.00000 108 D47 0.05911 -0.10615 0.000001000.00000 109 D48 0.08542 -0.01235 0.000001000.00000 110 D49 -0.03794 -0.03496 0.000001000.00000 111 D50 0.08346 -0.12556 0.000001000.00000 112 D51 0.03689 0.03290 0.000001000.00000 113 D52 0.01873 0.07189 0.000001000.00000 114 D53 -0.10464 0.04928 0.000001000.00000 115 D54 0.01676 -0.04132 0.000001000.00000 116 D55 0.12767 -0.18094 0.000001000.00000 117 D56 0.10951 -0.14195 0.000001000.00000 118 D57 -0.01385 -0.16456 0.000001000.00000 119 D58 0.10755 -0.25516 0.000001000.00000 RFO step: Lambda0=5.417611811D-05 Lambda=-9.51568018D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.06665776 RMS(Int)= 0.00526735 Iteration 2 RMS(Cart)= 0.00409511 RMS(Int)= 0.00199562 Iteration 3 RMS(Cart)= 0.00001849 RMS(Int)= 0.00199547 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00199547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65214 -0.00078 0.00000 -0.00310 -0.00233 2.64981 R2 2.05782 -0.00002 0.00000 -0.00040 -0.00040 2.05742 R3 2.66050 0.00016 0.00000 -0.00756 -0.00602 2.65448 R4 2.06269 -0.00002 0.00000 -0.00110 -0.00110 2.06160 R5 2.60274 0.00089 0.00000 0.00103 0.00052 2.60327 R6 2.06252 0.00009 0.00000 -0.00139 -0.00139 2.06112 R7 2.05288 0.00003 0.00000 0.00005 -0.00012 2.05276 R8 3.68907 -0.00091 0.00000 0.03258 0.03319 3.72226 R9 4.28890 0.00033 0.00000 0.05402 0.05339 4.34230 R10 5.89996 0.00067 0.00000 0.02928 0.02964 5.92960 R11 4.42832 0.00128 0.00000 0.09763 0.09858 4.52690 R12 2.05633 0.00011 0.00000 0.00008 0.00008 2.05641 R13 2.03807 -0.00012 0.00000 -0.00035 0.00240 2.04047 R14 5.03677 -0.00207 0.00000 -0.10837 -0.11218 4.92459 R15 4.16188 0.00096 0.00000 0.04401 0.04804 4.20992 R16 4.28703 0.00042 0.00000 0.07511 0.07171 4.35874 R17 2.05578 0.00009 0.00000 -0.00026 -0.00043 2.05535 R18 2.06063 -0.00001 0.00000 -0.00147 -0.00155 2.05908 R19 2.63098 0.00106 0.00000 -0.00177 -0.00212 2.62886 R20 2.05890 -0.00016 0.00000 -0.00068 0.00025 2.05915 R21 2.04531 0.00002 0.00000 -0.00033 -0.00033 2.04498 A1 2.01510 0.00029 0.00000 0.01531 0.01578 2.03088 A2 2.20779 -0.00046 0.00000 -0.03189 -0.03399 2.17380 A3 2.02857 0.00010 0.00000 0.01374 0.01514 2.04371 A4 1.99770 0.00010 0.00000 0.01420 0.01610 2.01380 A5 2.26687 -0.00020 0.00000 -0.02367 -0.02756 2.23931 A6 2.00526 0.00010 0.00000 0.00979 0.01148 2.01675 A7 1.99989 0.00019 0.00000 0.01882 0.01950 2.01939 A8 2.15653 -0.00054 0.00000 -0.02427 -0.02488 2.13166 A9 1.87918 -0.00046 0.00000 -0.02885 -0.02859 1.85059 A10 1.93662 -0.00012 0.00000 0.00798 0.00755 1.94417 A11 1.80091 0.00062 0.00000 0.01254 0.01297 1.81389 A12 1.60852 0.00063 0.00000 0.01439 0.01377 1.62229 A13 2.50846 0.00155 0.00000 0.11126 0.11277 2.62123 A14 1.09061 -0.00099 0.00000 -0.03326 -0.03125 1.05935 A15 0.78260 -0.00047 0.00000 -0.00912 -0.00781 0.77479 A16 1.21206 -0.00072 0.00000 -0.02174 -0.02098 1.19108 A17 0.61781 -0.00008 0.00000 -0.00210 -0.00241 0.61540 A18 2.03918 -0.00005 0.00000 0.00609 0.00606 2.04523 A19 2.22961 0.00039 0.00000 0.00528 -0.00066 2.22895 A20 1.75437 -0.00006 0.00000 0.00781 0.00699 1.76136 A21 2.01437 -0.00036 0.00000 -0.01219 -0.01135 2.00301 A22 1.99385 0.00051 0.00000 -0.00746 -0.00772 1.98613 A23 0.99702 0.00115 0.00000 0.08673 0.08612 1.08314 A24 2.20532 -0.00119 0.00000 -0.08277 -0.09091 2.11441 A25 1.73385 -0.00140 0.00000 -0.10343 -0.10177 1.63208 A26 1.83847 0.00034 0.00000 -0.01162 -0.01003 1.82844 A27 1.54353 0.00026 0.00000 0.00809 0.00919 1.55271 A28 1.88213 0.00019 0.00000 0.00853 0.00468 1.88680 A29 1.52625 -0.00003 0.00000 0.00168 -0.00140 1.52485 A30 1.97763 -0.00009 0.00000 0.00079 0.00040 1.97802 A31 2.07231 -0.00014 0.00000 -0.00068 -0.00017 2.07214 A32 2.05160 -0.00027 0.00000 -0.00305 -0.00229 2.04931 A33 1.75925 0.00008 0.00000 0.01884 0.01816 1.77741 A34 1.66365 0.00075 0.00000 0.02301 0.01987 1.68353 A35 1.38096 0.00006 0.00000 0.00110 0.00283 1.38379 A36 2.03082 -0.00030 0.00000 -0.02254 -0.03007 2.00075 A37 1.47467 0.00082 0.00000 0.07026 0.07274 1.54741 A38 2.05427 -0.00003 0.00000 -0.00064 0.00023 2.05450 A39 2.19538 -0.00010 0.00000 -0.00569 -0.00537 2.19002 A40 2.02880 0.00003 0.00000 0.00182 -0.00020 2.02860 D1 0.02416 -0.00019 0.00000 -0.01275 -0.01348 0.01068 D2 2.97957 -0.00019 0.00000 -0.00890 -0.01140 2.96817 D3 -2.83761 0.00014 0.00000 -0.00356 -0.00387 -2.84148 D4 0.11780 0.00013 0.00000 0.00029 -0.00180 0.11600 D5 2.87767 0.00171 0.00000 0.08391 0.08291 2.96057 D6 -0.94707 0.00094 0.00000 0.09248 0.09053 -0.85653 D7 0.88553 0.00114 0.00000 0.07663 0.07494 0.96047 D8 0.01778 0.00201 0.00000 0.09302 0.09256 0.11034 D9 2.47623 0.00124 0.00000 0.10159 0.10019 2.57642 D10 -1.97436 0.00144 0.00000 0.08574 0.08460 -1.88976 D11 -2.70037 -0.00204 0.00000 -0.10630 -0.10408 -2.80445 D12 0.45018 -0.00014 0.00000 0.01087 0.01130 0.46148 D13 -0.53290 -0.00146 0.00000 -0.10646 -0.10512 -0.63802 D14 0.25439 -0.00204 0.00000 -0.10207 -0.10161 0.15278 D15 -2.87825 -0.00014 0.00000 0.01510 0.01377 -2.86448 D16 2.42186 -0.00147 0.00000 -0.10223 -0.10266 2.31920 D17 1.92279 -0.00056 0.00000 -0.05128 -0.05119 1.87161 D18 2.46309 -0.00019 0.00000 -0.03459 -0.03493 2.42816 D19 -1.88078 -0.00120 0.00000 -0.03875 -0.03912 -1.91990 D20 -1.34049 -0.00082 0.00000 -0.02205 -0.02286 -1.36335 D21 0.83538 -0.00013 0.00000 -0.00927 -0.00859 0.82680 D22 2.82095 -0.00012 0.00000 -0.00717 -0.00651 2.81445 D23 -1.39391 -0.00029 0.00000 -0.00634 -0.00496 -1.39887 D24 -1.28588 -0.00045 0.00000 -0.02383 -0.02401 -1.30989 D25 0.69969 -0.00044 0.00000 -0.02174 -0.02193 0.67776 D26 2.76801 -0.00061 0.00000 -0.02090 -0.02038 2.74763 D27 3.04048 -0.00058 0.00000 -0.03766 -0.03763 3.00286 D28 -1.25713 -0.00057 0.00000 -0.03557 -0.03555 -1.29268 D29 0.81119 -0.00073 0.00000 -0.03473 -0.03399 0.77719 D30 -1.19053 -0.00198 0.00000 -0.20279 -0.19613 -1.38666 D31 -1.34334 -0.00066 0.00000 -0.08931 -0.08796 -1.43130 D32 1.95991 -0.00011 0.00000 -0.08712 -0.08319 1.87672 D33 1.80710 0.00122 0.00000 0.02637 0.02498 1.83208 D34 -0.09660 0.00189 0.00000 0.13796 0.13914 0.04253 D35 1.98978 0.00208 0.00000 0.14760 0.14938 2.13916 D36 -2.27335 0.00199 0.00000 0.14559 0.14602 -2.12733 D37 2.10172 0.00208 0.00000 0.14668 0.14709 2.24881 D38 -2.09509 0.00227 0.00000 0.15632 0.15733 -1.93775 D39 -0.07503 0.00218 0.00000 0.15431 0.15397 0.07894 D40 -2.33789 0.00169 0.00000 0.16069 0.16261 -2.17528 D41 -0.25151 0.00188 0.00000 0.17033 0.17285 -0.07866 D42 1.76854 0.00179 0.00000 0.16832 0.16949 1.93804 D43 0.90955 0.00188 0.00000 0.18013 0.17894 1.08849 D44 -1.31460 0.00162 0.00000 0.15381 0.15336 -1.16125 D45 0.80783 -0.00081 0.00000 -0.07422 -0.07675 0.73108 D46 -0.97121 -0.00172 0.00000 -0.11181 -0.11081 -1.08202 D47 2.27913 -0.00068 0.00000 -0.06025 -0.06123 2.21790 D48 0.83581 -0.00179 0.00000 -0.15299 -0.15061 0.68520 D49 -0.61666 -0.00201 0.00000 -0.12891 -0.12754 -0.74420 D50 2.63368 -0.00097 0.00000 -0.07734 -0.07796 2.55572 D51 -1.27884 -0.00131 0.00000 -0.06526 -0.06711 -1.34595 D52 -1.60541 -0.00201 0.00000 -0.12694 -0.12424 -1.72965 D53 -3.05789 -0.00223 0.00000 -0.10285 -0.10117 3.12413 D54 0.19246 -0.00119 0.00000 -0.05129 -0.05160 0.14086 D55 2.51460 -0.00050 0.00000 -0.06089 -0.06400 2.45060 D56 2.18803 -0.00120 0.00000 -0.12257 -0.12113 2.06690 D57 0.73555 -0.00141 0.00000 -0.09848 -0.09806 0.63749 D58 -2.29729 -0.00037 0.00000 -0.04692 -0.04848 -2.34577 Item Value Threshold Converged? Maximum Force 0.002273 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.292063 0.001800 NO RMS Displacement 0.067269 0.001200 NO Predicted change in Energy=-7.750394D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061132 0.778010 1.211138 2 6 0 -0.333985 -0.597368 1.201051 3 1 0 -0.655559 1.383791 1.893078 4 1 0 -1.127741 -0.921614 1.875579 5 6 0 0.651524 1.456156 0.208444 6 1 0 0.631042 2.545053 0.267658 7 1 0 1.606556 1.097532 -0.164778 8 6 0 0.124316 -1.552352 0.320303 9 1 0 -0.430712 -2.486867 0.267203 10 1 0 1.036222 -1.534427 -0.257632 11 6 0 -0.275120 1.055799 -1.482975 12 1 0 -1.328365 1.221234 -1.267852 13 1 0 0.214333 1.919267 -1.932559 14 1 0 1.186244 -0.347506 -2.136934 15 6 0 0.130085 -0.204607 -1.910098 16 1 0 -0.529859 -1.021755 -2.170499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402218 0.000000 3 H 1.088740 2.123041 0.000000 4 H 2.113731 1.090950 2.353328 0.000000 5 C 1.404690 2.484644 2.133470 3.405717 0.000000 6 H 2.119364 3.417209 2.376103 4.206723 1.090699 7 H 2.185503 2.916141 3.071462 3.964390 1.086274 8 C 2.501713 1.377589 3.420930 2.093886 3.056400 9 H 3.418629 2.109890 4.204286 2.350051 4.089268 10 H 2.951074 2.209820 4.000460 3.099817 3.051034 11 C 2.716837 3.152844 3.413217 3.989613 1.969735 12 H 2.819170 3.223599 3.235827 3.809620 2.480847 13 H 3.355768 4.056306 3.959665 4.936971 2.233720 14 H 3.745974 3.676367 4.757166 4.667375 3.006646 15 C 3.277837 3.169995 4.195759 4.053094 2.741943 16 H 3.859318 3.403795 4.723888 4.091239 3.632503 6 7 8 9 10 6 H 0.000000 7 H 1.798317 0.000000 8 C 4.128956 3.074773 0.000000 9 H 5.142718 4.145478 1.088206 0.000000 10 H 4.133070 2.694646 1.079770 1.826058 0.000000 11 C 2.470572 2.297845 3.195906 3.954467 3.151246 12 H 2.819498 3.137808 3.510741 4.112443 3.769016 13 H 2.325125 2.395534 4.139521 4.966795 3.925416 14 H 3.802264 2.480766 2.935534 3.601567 2.227793 15 C 3.543192 2.630907 2.605982 3.203723 2.306545 16 H 4.473748 3.616430 2.629368 2.845834 2.524777 11 12 13 14 15 11 C 0.000000 12 H 1.087645 0.000000 13 H 1.089618 1.819067 0.000000 14 H 2.128970 3.088610 2.474802 0.000000 15 C 1.391132 2.138359 2.125663 1.089654 0.000000 16 H 2.203137 2.546249 3.043033 1.844112 1.082159 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 -0.920750 -1.164536 0.076138 2 6 0 -1.567611 0.070771 0.223799 3 1 0 -1.303834 -1.985979 0.679325 4 1 0 -2.389012 0.085675 0.941608 5 6 0 0.344802 -1.336190 -0.508727 6 1 0 0.788757 -2.325788 -0.393736 7 1 0 0.603019 -0.895017 -1.467206 8 6 0 -1.181775 1.300264 -0.263262 9 1 0 -1.616192 2.180038 0.207348 10 1 0 -0.574485 1.505472 -1.132165 11 6 0 1.566917 -0.150331 0.481238 12 1 0 1.350532 -0.342279 1.529716 13 1 0 2.406787 -0.730856 0.100612 14 1 0 1.644236 1.319059 -1.057407 15 6 0 1.406905 1.141765 -0.008796 16 1 0 1.199268 2.019211 0.589571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4382234 3.3550368 2.1769723 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.3105608737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.002790 -0.003601 0.014765 Ang= -1.77 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.527160956 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 2.06D+02 1.28D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.29D+01 8.24D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-01 5.47D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.77D-04 1.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.73D-07 5.24D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-10 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 6.63D-14 2.81D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 73.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000880910 -0.000474837 0.000741311 2 6 -0.000355533 -0.000813150 0.002116171 3 1 -0.001221959 -0.000032836 -0.001069232 4 1 -0.000690442 0.000328137 -0.000684210 5 6 -0.001310479 0.002034526 -0.000840009 6 1 0.001417590 0.000015758 0.000930967 7 1 0.000044928 -0.002965507 0.001910642 8 6 -0.002164581 0.001095519 -0.007275953 9 1 0.002892764 -0.001741608 -0.000172370 10 1 0.004489999 0.003499462 0.006317499 11 6 0.002933312 0.002594387 0.000512827 12 1 -0.000790990 0.000087240 -0.001909318 13 1 0.000140195 0.000410900 0.000338353 14 1 -0.001917809 -0.001452521 -0.004684490 15 6 -0.001558848 -0.004151367 0.001633220 16 1 -0.002789057 0.001565896 0.002134591 ------------------------------------------------------------------- Cartesian Forces: Max 0.007275953 RMS 0.002327357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001947474 RMS 0.000799907 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02326 0.00076 0.00330 0.00369 0.00592 Eigenvalues --- 0.01025 0.01066 0.01135 0.01319 0.01494 Eigenvalues --- 0.01686 0.01809 0.01978 0.02200 0.02361 Eigenvalues --- 0.03066 0.03643 0.03842 0.04411 0.04712 Eigenvalues --- 0.04821 0.05312 0.06031 0.06457 0.07934 Eigenvalues --- 0.12593 0.13270 0.14944 0.24328 0.29702 Eigenvalues --- 0.30350 0.31305 0.34188 0.34759 0.35055 Eigenvalues --- 0.35248 0.35804 0.36824 0.37428 0.41572 Eigenvalues --- 0.44370 0.496351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 R9 D6 1 0.52975 0.32627 -0.24992 0.20823 0.17812 A14 D55 D9 A15 D57 1 0.17042 -0.16826 0.16171 0.15363 -0.14719 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05573 0.06942 -0.00104 -0.02326 2 R2 0.00150 0.00156 -0.00614 0.00076 3 R3 -0.00544 -0.08890 0.00270 0.00330 4 R4 0.00121 -0.00090 0.00448 0.00369 5 R5 0.03342 -0.05390 -0.00076 0.00592 6 R6 0.00356 -0.00260 -0.00062 0.01025 7 R7 -0.00701 -0.01478 0.00056 0.01066 8 R8 -0.32256 0.52975 0.00144 0.01135 9 R9 -0.11292 0.20823 -0.00108 0.01319 10 R10 -0.08115 0.10575 -0.00034 0.01494 11 R11 -0.10582 -0.00971 -0.00041 0.01686 12 R12 0.00458 -0.00027 0.00140 0.01809 13 R13 0.00413 0.00825 -0.00016 0.01978 14 R14 -0.42259 0.32627 -0.00061 0.02200 15 R15 -0.05257 0.08918 -0.00020 0.02361 16 R16 -0.14239 0.08084 -0.00023 0.03066 17 R17 0.02046 -0.00664 0.00025 0.03643 18 R18 -0.03441 -0.00859 -0.00004 0.03842 19 R19 0.05228 -0.09299 0.00002 0.04411 20 R20 0.00097 -0.00107 -0.00001 0.04712 21 R21 0.00448 0.00267 0.00008 0.04821 22 A1 0.00350 -0.02422 0.00001 0.05312 23 A2 0.00531 0.03549 -0.00018 0.06031 24 A3 -0.00102 -0.00616 -0.00003 0.06457 25 A4 -0.01203 -0.01523 0.00018 0.07934 26 A5 0.03867 0.01044 -0.00014 0.12593 27 A6 -0.02477 0.00537 -0.00003 0.13270 28 A7 -0.03117 0.02683 0.00000 0.14944 29 A8 -0.00954 0.05560 0.00027 0.24328 30 A9 -0.02295 -0.02048 -0.00044 0.29702 31 A10 -0.02255 0.03207 0.00017 0.30350 32 A11 0.02886 -0.01832 0.00000 0.31305 33 A12 0.09961 -0.14291 -0.00085 0.34188 34 A13 -0.17417 0.05267 -0.00014 0.34759 35 A14 -0.09068 0.17042 0.00004 0.35055 36 A15 -0.11563 0.15363 0.00016 0.35248 37 A16 -0.06932 0.11377 -0.00010 0.35804 38 A17 0.00736 -0.01400 -0.00040 0.36824 39 A18 -0.05688 0.01166 0.00012 0.37428 40 A19 0.05046 -0.01724 -0.00063 0.41572 41 A20 -0.00824 0.00875 0.00005 0.44370 42 A21 -0.00468 0.01274 0.00096 0.49635 43 A22 0.01449 0.02917 0.000001000.00000 44 A23 0.11913 -0.10591 0.000001000.00000 45 A24 -0.15581 0.12735 0.000001000.00000 46 A25 -0.16358 0.13802 0.000001000.00000 47 A26 -0.00315 -0.05636 0.000001000.00000 48 A27 0.03363 -0.12987 0.000001000.00000 49 A28 0.00976 -0.02892 0.000001000.00000 50 A29 0.01844 -0.00842 0.000001000.00000 51 A30 0.00161 0.01698 0.000001000.00000 52 A31 -0.01011 0.04423 0.000001000.00000 53 A32 -0.01515 0.06970 0.000001000.00000 54 A33 0.03409 -0.00534 0.000001000.00000 55 A34 0.07657 -0.02371 0.000001000.00000 56 A35 -0.05314 -0.06185 0.000001000.00000 57 A36 0.10066 -0.00656 0.000001000.00000 58 A37 -0.05948 -0.07718 0.000001000.00000 59 A38 -0.01431 0.02924 0.000001000.00000 60 A39 -0.04717 -0.00941 0.000001000.00000 61 A40 0.05357 -0.00663 0.000001000.00000 62 D1 -0.00450 -0.02599 0.000001000.00000 63 D2 0.00503 -0.02184 0.000001000.00000 64 D3 -0.03599 -0.04491 0.000001000.00000 65 D4 -0.02646 -0.04076 0.000001000.00000 66 D5 -0.05108 -0.01392 0.000001000.00000 67 D6 -0.15995 0.17812 0.000001000.00000 68 D7 -0.05477 0.00781 0.000001000.00000 69 D8 -0.08347 -0.03032 0.000001000.00000 70 D9 -0.19234 0.16171 0.000001000.00000 71 D10 -0.08716 -0.00860 0.000001000.00000 72 D11 0.11620 -0.05940 0.000001000.00000 73 D12 0.23206 -0.13453 0.000001000.00000 74 D13 0.09530 -0.00914 0.000001000.00000 75 D14 0.12688 -0.05707 0.000001000.00000 76 D15 0.24275 -0.13220 0.000001000.00000 77 D16 0.10598 -0.00681 0.000001000.00000 78 D17 0.04922 -0.09610 0.000001000.00000 79 D18 0.04869 -0.13049 0.000001000.00000 80 D19 -0.05875 0.08632 0.000001000.00000 81 D20 -0.05927 0.05193 0.000001000.00000 82 D21 0.02088 0.00182 0.000001000.00000 83 D22 0.03167 -0.02239 0.000001000.00000 84 D23 0.02928 0.00012 0.000001000.00000 85 D24 0.05311 -0.01001 0.000001000.00000 86 D25 0.06390 -0.03421 0.000001000.00000 87 D26 0.06151 -0.01171 0.000001000.00000 88 D27 0.04300 0.00108 0.000001000.00000 89 D28 0.05378 -0.02313 0.000001000.00000 90 D29 0.05140 -0.00062 0.000001000.00000 91 D30 0.00348 0.07765 0.000001000.00000 92 D31 -0.05769 0.06705 0.000001000.00000 93 D32 0.12026 0.00405 0.000001000.00000 94 D33 0.05909 -0.00654 0.000001000.00000 95 D34 -0.08915 -0.04367 0.000001000.00000 96 D35 -0.07201 -0.02155 0.000001000.00000 97 D36 -0.03123 -0.02677 0.000001000.00000 98 D37 -0.15662 -0.00680 0.000001000.00000 99 D38 -0.13948 0.01532 0.000001000.00000 100 D39 -0.09870 0.01010 0.000001000.00000 101 D40 -0.13217 -0.03625 0.000001000.00000 102 D41 -0.11503 -0.01413 0.000001000.00000 103 D42 -0.07425 -0.01935 0.000001000.00000 104 D43 -0.09986 -0.05144 0.000001000.00000 105 D44 -0.04584 0.00565 0.000001000.00000 106 D45 0.08323 -0.02451 0.000001000.00000 107 D46 -0.02249 -0.00344 0.000001000.00000 108 D47 0.03418 -0.10617 0.000001000.00000 109 D48 0.08613 -0.00153 0.000001000.00000 110 D49 0.00170 -0.02032 0.000001000.00000 111 D50 0.05837 -0.12305 0.000001000.00000 112 D51 0.08638 0.04364 0.000001000.00000 113 D52 0.06509 0.08350 0.000001000.00000 114 D53 -0.01934 0.06471 0.000001000.00000 115 D54 0.03733 -0.03802 0.000001000.00000 116 D55 0.12295 -0.16826 0.000001000.00000 117 D56 0.10166 -0.12840 0.000001000.00000 118 D57 0.01723 -0.14719 0.000001000.00000 119 D58 0.07390 -0.24992 0.000001000.00000 RFO step: Lambda0=4.621647761D-05 Lambda=-7.44570693D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.06014826 RMS(Int)= 0.00516072 Iteration 2 RMS(Cart)= 0.00397620 RMS(Int)= 0.00221198 Iteration 3 RMS(Cart)= 0.00001827 RMS(Int)= 0.00221186 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00221186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64981 -0.00040 0.00000 -0.00008 0.00043 2.65024 R2 2.05742 -0.00002 0.00000 -0.00015 -0.00015 2.05727 R3 2.65448 -0.00024 0.00000 -0.01049 -0.00896 2.64552 R4 2.06160 -0.00002 0.00000 -0.00089 -0.00089 2.06071 R5 2.60327 0.00088 0.00000 0.00141 0.00065 2.60392 R6 2.06112 0.00004 0.00000 -0.00166 -0.00166 2.05946 R7 2.05276 0.00019 0.00000 -0.00007 -0.00061 2.05215 R8 3.72226 -0.00022 0.00000 0.07608 0.07782 3.80008 R9 4.34230 0.00036 0.00000 0.05621 0.05567 4.39797 R10 5.92960 0.00030 0.00000 0.01642 0.01698 5.94658 R11 4.52690 0.00101 0.00000 0.06937 0.06995 4.59685 R12 2.05641 0.00003 0.00000 -0.00056 -0.00056 2.05585 R13 2.04047 -0.00064 0.00000 -0.00031 0.00331 2.04378 R14 4.92459 -0.00164 0.00000 -0.10872 -0.11361 4.81098 R15 4.20992 0.00072 0.00000 0.04325 0.04812 4.25804 R16 4.35874 0.00062 0.00000 0.07914 0.07497 4.43370 R17 2.05535 0.00009 0.00000 -0.00066 -0.00089 2.05446 R18 2.05908 0.00008 0.00000 -0.00156 -0.00189 2.05719 R19 2.62886 0.00102 0.00000 -0.00358 -0.00383 2.62503 R20 2.05915 -0.00048 0.00000 -0.00224 -0.00075 2.05840 R21 2.04498 0.00000 0.00000 -0.00004 -0.00004 2.04494 A1 2.03088 0.00023 0.00000 0.01260 0.01286 2.04374 A2 2.17380 -0.00031 0.00000 -0.02457 -0.02625 2.14755 A3 2.04371 0.00003 0.00000 0.01090 0.01227 2.05598 A4 2.01380 0.00005 0.00000 0.01351 0.01542 2.02922 A5 2.23931 -0.00016 0.00000 -0.02712 -0.03094 2.20838 A6 2.01675 0.00010 0.00000 0.01307 0.01464 2.03139 A7 2.01939 0.00024 0.00000 0.02177 0.02213 2.04151 A8 2.13166 -0.00042 0.00000 -0.01621 -0.01797 2.11369 A9 1.85059 -0.00028 0.00000 -0.02529 -0.02391 1.82668 A10 1.94417 0.00004 0.00000 0.01285 0.01303 1.95720 A11 1.81389 0.00024 0.00000 0.00287 0.00337 1.81726 A12 1.62229 0.00026 0.00000 -0.00615 -0.00722 1.61506 A13 2.62123 0.00124 0.00000 0.09248 0.09378 2.71501 A14 1.05935 -0.00053 0.00000 -0.00514 -0.00365 1.05570 A15 0.77479 -0.00026 0.00000 0.00689 0.00865 0.78344 A16 1.19108 -0.00036 0.00000 0.00255 0.00362 1.19469 A17 0.61540 0.00000 0.00000 -0.00035 -0.00070 0.61470 A18 2.04523 0.00013 0.00000 0.01094 0.01069 2.05593 A19 2.22895 -0.00010 0.00000 -0.01769 -0.02322 2.20573 A20 1.76136 -0.00007 0.00000 0.01081 0.01202 1.77338 A21 2.00301 -0.00015 0.00000 -0.00278 -0.00042 2.00259 A22 1.98613 -0.00002 0.00000 -0.03096 -0.03247 1.95366 A23 1.08314 0.00102 0.00000 0.08746 0.08727 1.17042 A24 2.11441 -0.00116 0.00000 -0.09998 -0.10800 2.00641 A25 1.63208 -0.00105 0.00000 -0.10021 -0.09933 1.53276 A26 1.82844 -0.00008 0.00000 -0.02554 -0.02369 1.80476 A27 1.55271 0.00018 0.00000 0.00079 0.00145 1.55416 A28 1.88680 0.00019 0.00000 0.00430 0.00075 1.88756 A29 1.52485 0.00008 0.00000 0.00649 0.00326 1.52810 A30 1.97802 -0.00003 0.00000 0.00408 0.00371 1.98173 A31 2.07214 -0.00012 0.00000 0.00215 0.00227 2.07441 A32 2.04931 -0.00003 0.00000 0.00720 0.00792 2.05722 A33 1.77741 0.00009 0.00000 0.02104 0.02004 1.79745 A34 1.68353 0.00022 0.00000 0.00574 0.00212 1.68565 A35 1.38379 0.00022 0.00000 0.01050 0.01286 1.39664 A36 2.00075 -0.00054 0.00000 -0.03557 -0.04212 1.95863 A37 1.54741 0.00092 0.00000 0.08230 0.08359 1.63100 A38 2.05450 0.00003 0.00000 0.00444 0.00552 2.06002 A39 2.19002 -0.00013 0.00000 -0.01077 -0.01033 2.17969 A40 2.02860 0.00002 0.00000 0.00032 -0.00173 2.02687 D1 0.01068 -0.00012 0.00000 -0.00452 -0.00532 0.00536 D2 2.96817 -0.00015 0.00000 -0.00625 -0.00909 2.95908 D3 -2.84148 0.00003 0.00000 -0.00249 -0.00334 -2.84482 D4 0.11600 0.00000 0.00000 -0.00421 -0.00710 0.10890 D5 2.96057 0.00094 0.00000 0.04994 0.04958 3.01015 D6 -0.85653 0.00075 0.00000 0.08479 0.08307 -0.77346 D7 0.96047 0.00069 0.00000 0.05144 0.04974 1.01021 D8 0.11034 0.00106 0.00000 0.05179 0.05154 0.16188 D9 2.57642 0.00087 0.00000 0.08663 0.08504 2.66146 D10 -1.88976 0.00081 0.00000 0.05328 0.05171 -1.83805 D11 -2.80445 -0.00105 0.00000 -0.06844 -0.06567 -2.87012 D12 0.46148 0.00020 0.00000 0.02995 0.02972 0.49120 D13 -0.63802 -0.00106 0.00000 -0.09313 -0.09156 -0.72959 D14 0.15278 -0.00109 0.00000 -0.07014 -0.06938 0.08340 D15 -2.86448 0.00017 0.00000 0.02825 0.02602 -2.83846 D16 2.31920 -0.00109 0.00000 -0.09484 -0.09527 2.22393 D17 1.87161 -0.00049 0.00000 -0.04863 -0.04724 1.82437 D18 2.42816 -0.00024 0.00000 -0.04640 -0.04548 2.38268 D19 -1.91990 -0.00059 0.00000 -0.01144 -0.01135 -1.93126 D20 -1.36335 -0.00034 0.00000 -0.00921 -0.00959 -1.37294 D21 0.82680 0.00003 0.00000 0.00746 0.00845 0.83525 D22 2.81445 0.00005 0.00000 0.00944 0.01049 2.82493 D23 -1.39887 0.00011 0.00000 0.01806 0.01956 -1.37931 D24 -1.30989 -0.00023 0.00000 -0.00683 -0.00708 -1.31697 D25 0.67776 -0.00022 0.00000 -0.00485 -0.00504 0.67271 D26 2.74763 -0.00015 0.00000 0.00377 0.00403 2.75166 D27 3.00286 -0.00039 0.00000 -0.01891 -0.01910 2.98376 D28 -1.29268 -0.00038 0.00000 -0.01692 -0.01706 -1.30974 D29 0.77719 -0.00031 0.00000 -0.00831 -0.00799 0.76921 D30 -1.38666 -0.00195 0.00000 -0.20575 -0.19741 -1.58407 D31 -1.43130 -0.00084 0.00000 -0.10152 -0.09906 -1.53036 D32 1.87672 -0.00073 0.00000 -0.11024 -0.10527 1.77145 D33 1.83208 0.00038 0.00000 -0.00601 -0.00692 1.82516 D34 0.04253 0.00151 0.00000 0.12675 0.12860 0.17114 D35 2.13916 0.00163 0.00000 0.13850 0.14037 2.27953 D36 -2.12733 0.00162 0.00000 0.13829 0.13881 -1.98852 D37 2.24881 0.00161 0.00000 0.13018 0.13157 2.38037 D38 -1.93775 0.00173 0.00000 0.14193 0.14334 -1.79442 D39 0.07894 0.00172 0.00000 0.14173 0.14178 0.22072 D40 -2.17528 0.00175 0.00000 0.16647 0.16842 -2.00686 D41 -0.07866 0.00187 0.00000 0.17822 0.18019 0.10153 D42 1.93804 0.00186 0.00000 0.17802 0.17863 2.11667 D43 1.08849 0.00180 0.00000 0.18006 0.17815 1.26663 D44 -1.16125 0.00160 0.00000 0.15761 0.15790 -1.00335 D45 0.73108 -0.00090 0.00000 -0.08157 -0.08410 0.64698 D46 -1.08202 -0.00123 0.00000 -0.10236 -0.10069 -1.18272 D47 2.21790 -0.00059 0.00000 -0.05552 -0.05613 2.16177 D48 0.68520 -0.00144 0.00000 -0.14026 -0.13637 0.54884 D49 -0.74420 -0.00135 0.00000 -0.10988 -0.10799 -0.85219 D50 2.55572 -0.00070 0.00000 -0.06304 -0.06343 2.49229 D51 -1.34595 -0.00087 0.00000 -0.05263 -0.05492 -1.40088 D52 -1.72965 -0.00129 0.00000 -0.10380 -0.09989 -1.82954 D53 3.12413 -0.00120 0.00000 -0.07342 -0.07151 3.05261 D54 0.14086 -0.00056 0.00000 -0.02658 -0.02695 0.11391 D55 2.45060 -0.00059 0.00000 -0.07523 -0.07867 2.37192 D56 2.06690 -0.00101 0.00000 -0.12640 -0.12364 1.94326 D57 0.63749 -0.00091 0.00000 -0.09602 -0.09526 0.54223 D58 -2.34577 -0.00027 0.00000 -0.04918 -0.05070 -2.39647 Item Value Threshold Converged? Maximum Force 0.001947 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.248495 0.001800 NO RMS Displacement 0.060772 0.001200 NO Predicted change in Energy=-5.753501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095744 0.786385 1.214794 2 6 0 -0.354043 -0.591715 1.183504 3 1 0 -0.728421 1.395005 1.858599 4 1 0 -1.176788 -0.942768 1.807199 5 6 0 0.669192 1.441971 0.242719 6 1 0 0.703345 2.530155 0.291667 7 1 0 1.602882 1.018929 -0.115813 8 6 0 0.179939 -1.506498 0.302175 9 1 0 -0.299214 -2.480511 0.229668 10 1 0 1.138603 -1.435661 -0.193447 11 6 0 -0.274033 1.058224 -1.491309 12 1 0 -1.314818 1.277085 -1.265893 13 1 0 0.257684 1.893183 -1.944316 14 1 0 1.098586 -0.409220 -2.198939 15 6 0 0.068687 -0.225879 -1.895338 16 1 0 -0.638009 -1.018342 -2.104145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402446 0.000000 3 H 1.088661 2.131424 0.000000 4 H 2.123574 1.090478 2.380936 0.000000 5 C 1.399947 2.463324 2.136960 3.397385 0.000000 6 H 2.128718 3.414603 2.407030 4.230003 1.089820 7 H 2.170236 2.848149 3.078101 3.908043 1.085949 8 C 2.483181 1.377935 3.415595 2.103235 2.989376 9 H 3.418257 2.116685 4.225784 2.371370 4.040278 10 H 2.905898 2.199143 3.963501 3.099446 2.948110 11 C 2.725560 3.143775 3.397318 3.962208 2.010917 12 H 2.807266 3.227235 3.181229 3.793507 2.497878 13 H 3.365990 4.041309 3.960144 4.916725 2.270694 14 H 3.809130 3.685696 4.801749 4.638011 3.094023 15 C 3.274849 3.129185 4.165895 3.971639 2.777340 16 H 3.816601 3.327353 4.640663 3.949000 3.642758 6 7 8 9 10 6 H 0.000000 7 H 1.805274 0.000000 8 C 4.070458 2.928696 0.000000 9 H 5.110356 3.997925 1.087909 0.000000 10 H 4.019015 2.499319 1.081524 1.827034 0.000000 11 C 2.510150 2.327304 3.162352 3.935104 3.146339 12 H 2.840627 3.146793 3.527247 4.169854 3.811615 13 H 2.367270 2.432550 4.075609 4.915845 3.862999 14 H 3.872888 2.575527 2.881579 3.484569 2.253260 15 C 3.575123 2.658949 2.545864 3.119994 2.346215 16 H 4.486755 3.622917 2.587993 2.774780 2.642209 11 12 13 14 15 11 C 0.000000 12 H 1.087173 0.000000 13 H 1.088620 1.820054 0.000000 14 H 2.130309 3.088482 2.464348 0.000000 15 C 1.389107 2.137566 2.128037 1.089257 0.000000 16 H 2.195489 2.535689 3.050375 1.842763 1.082135 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 -0.984881 -1.116909 0.116354 2 6 0 -1.541899 0.162178 0.259611 3 1 0 -1.372379 -1.901863 0.763559 4 1 0 -2.319652 0.267810 1.016635 5 6 0 0.229401 -1.351673 -0.539586 6 1 0 0.633325 -2.362401 -0.484979 7 1 0 0.458300 -0.870030 -1.485584 8 6 0 -1.072020 1.329103 -0.302710 9 1 0 -1.444177 2.270291 0.096304 10 1 0 -0.514272 1.417511 -1.225096 11 6 0 1.570727 -0.232797 0.456782 12 1 0 1.370414 -0.467916 1.499154 13 1 0 2.367743 -0.832794 0.021049 14 1 0 1.725047 1.318210 -0.995382 15 6 0 1.440036 1.082365 0.029130 16 1 0 1.247462 1.927583 0.676848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4289703 3.3930576 2.2130338 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7987121785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.82D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.000085 -0.004651 0.027558 Ang= 3.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.532855760 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.76D+02 1.16D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D+01 6.70D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-01 5.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-04 1.57D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.29D-07 4.39D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.84D-11 1.08D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 4.88D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 72.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000385923 -0.000340093 0.000073742 2 6 -0.000324181 -0.000778600 0.001726629 3 1 -0.000609373 -0.000000223 -0.000633269 4 1 -0.000412237 0.000247414 -0.000462012 5 6 -0.000586710 0.001831627 0.000823592 6 1 0.000570973 -0.000018858 0.000492883 7 1 -0.000097849 -0.001829043 0.001047272 8 6 -0.000483984 0.000164645 -0.006041160 9 1 0.002217171 -0.001023804 -0.000628120 10 1 0.002330518 0.003200051 0.005459039 11 6 0.002241036 0.001778100 -0.000989084 12 1 -0.000491337 0.000180998 -0.001096943 13 1 0.000551686 0.000255394 0.000417366 14 1 -0.002018847 -0.001494261 -0.003419222 15 6 -0.000999303 -0.003753490 0.001623508 16 1 -0.002273486 0.001580144 0.001605779 ------------------------------------------------------------------- Cartesian Forces: Max 0.006041160 RMS 0.001827547 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001654118 RMS 0.000650348 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02386 0.00132 0.00332 0.00412 0.00627 Eigenvalues --- 0.01009 0.01148 0.01181 0.01352 0.01535 Eigenvalues --- 0.01726 0.01827 0.02056 0.02163 0.02331 Eigenvalues --- 0.02931 0.03685 0.03902 0.04521 0.04669 Eigenvalues --- 0.04800 0.05333 0.05835 0.06461 0.07987 Eigenvalues --- 0.12382 0.13038 0.15050 0.24663 0.29821 Eigenvalues --- 0.30697 0.31552 0.34243 0.34874 0.35294 Eigenvalues --- 0.35355 0.35866 0.36631 0.37407 0.42128 Eigenvalues --- 0.44603 0.497471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 R9 D6 1 0.52598 0.35660 -0.24218 0.21106 0.17080 A14 D55 A15 D9 D12 1 0.16777 -0.15499 0.14992 0.14808 -0.14623 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.05273 0.07168 -0.00073 -0.02386 2 R2 0.00155 0.00143 -0.00537 0.00132 3 R3 -0.00600 -0.08641 0.00142 0.00332 4 R4 0.00134 -0.00062 0.00349 0.00412 5 R5 0.03660 -0.05713 -0.00116 0.00627 6 R6 0.00363 -0.00235 -0.00013 0.01009 7 R7 -0.00596 -0.01377 -0.00006 0.01148 8 R8 -0.33583 0.52598 0.00064 0.01181 9 R9 -0.11926 0.21106 -0.00049 0.01352 10 R10 -0.08708 0.10169 0.00011 0.01535 11 R11 -0.11379 -0.00222 0.00012 0.01726 12 R12 0.00452 -0.00008 -0.00051 0.01827 13 R13 0.00232 0.00697 0.00017 0.02056 14 R14 -0.41584 0.35660 -0.00013 0.02163 15 R15 -0.06345 0.08183 -0.00012 0.02331 16 R16 -0.14349 0.09067 -0.00011 0.02931 17 R17 0.02295 -0.00607 -0.00012 0.03685 18 R18 -0.03449 -0.00699 -0.00002 0.03902 19 R19 0.05249 -0.09340 0.00007 0.04521 20 R20 -0.00155 -0.00082 -0.00014 0.04669 21 R21 0.00436 0.00269 0.00015 0.04800 22 A1 0.00227 -0.02415 0.00002 0.05333 23 A2 0.00790 0.03663 -0.00030 0.05835 24 A3 -0.00266 -0.00568 -0.00011 0.06461 25 A4 -0.01572 -0.01608 0.00036 0.07987 26 A5 0.04602 0.01369 -0.00008 0.12382 27 A6 -0.02822 0.00381 -0.00006 0.13038 28 A7 -0.03324 0.02438 0.00018 0.15050 29 A8 -0.00057 0.05011 0.00043 0.24663 30 A9 -0.02634 -0.02056 -0.00082 0.29821 31 A10 -0.02477 0.03083 0.00034 0.30697 32 A11 0.02787 -0.01554 -0.00016 0.31552 33 A12 0.10210 -0.13962 -0.00111 0.34243 34 A13 -0.18261 0.04776 -0.00021 0.34874 35 A14 -0.09775 0.16777 0.00010 0.35294 36 A15 -0.12056 0.14992 0.00013 0.35355 37 A16 -0.07401 0.11447 -0.00011 0.35866 38 A17 0.00869 -0.01282 -0.00010 0.36631 39 A18 -0.05862 0.01242 -0.00001 0.37407 40 A19 0.04408 -0.01011 -0.00064 0.42128 41 A20 -0.01304 0.00433 0.00012 0.44603 42 A21 -0.00379 0.01367 0.00115 0.49747 43 A22 0.01596 0.02670 0.000001000.00000 44 A23 0.11405 -0.11382 0.000001000.00000 45 A24 -0.13249 0.13513 0.000001000.00000 46 A25 -0.15239 0.14440 0.000001000.00000 47 A26 -0.00630 -0.05974 0.000001000.00000 48 A27 0.03129 -0.12486 0.000001000.00000 49 A28 0.01322 -0.02327 0.000001000.00000 50 A29 0.01949 -0.00228 0.000001000.00000 51 A30 0.00235 0.01522 0.000001000.00000 52 A31 -0.00804 0.04091 0.000001000.00000 53 A32 -0.01631 0.06578 0.000001000.00000 54 A33 0.03500 -0.00766 0.000001000.00000 55 A34 0.07537 -0.02904 0.000001000.00000 56 A35 -0.05980 -0.06545 0.000001000.00000 57 A36 0.10090 -0.00154 0.000001000.00000 58 A37 -0.06344 -0.08447 0.000001000.00000 59 A38 -0.01514 0.03014 0.000001000.00000 60 A39 -0.05004 -0.00609 0.000001000.00000 61 A40 0.05640 -0.00494 0.000001000.00000 62 D1 -0.00361 -0.01969 0.000001000.00000 63 D2 0.00631 -0.01037 0.000001000.00000 64 D3 -0.03282 -0.04507 0.000001000.00000 65 D4 -0.02290 -0.03574 0.000001000.00000 66 D5 -0.05152 -0.01588 0.000001000.00000 67 D6 -0.15880 0.17080 0.000001000.00000 68 D7 -0.05079 0.00462 0.000001000.00000 69 D8 -0.08171 -0.03860 0.000001000.00000 70 D9 -0.18899 0.14808 0.000001000.00000 71 D10 -0.08099 -0.01810 0.000001000.00000 72 D11 0.11462 -0.05276 0.000001000.00000 73 D12 0.22125 -0.14623 0.000001000.00000 74 D13 0.09093 -0.00832 0.000001000.00000 75 D14 0.12575 -0.04530 0.000001000.00000 76 D15 0.23237 -0.13877 0.000001000.00000 77 D16 0.10206 -0.00085 0.000001000.00000 78 D17 0.04361 -0.09014 0.000001000.00000 79 D18 0.04758 -0.12674 0.000001000.00000 80 D19 -0.06236 0.08577 0.000001000.00000 81 D20 -0.05839 0.04917 0.000001000.00000 82 D21 0.01350 0.00167 0.000001000.00000 83 D22 0.02330 -0.01953 0.000001000.00000 84 D23 0.01954 0.00103 0.000001000.00000 85 D24 0.05041 -0.00889 0.000001000.00000 86 D25 0.06021 -0.03009 0.000001000.00000 87 D26 0.05645 -0.00953 0.000001000.00000 88 D27 0.04185 0.00243 0.000001000.00000 89 D28 0.05165 -0.01877 0.000001000.00000 90 D29 0.04788 0.00179 0.000001000.00000 91 D30 0.01929 0.08143 0.000001000.00000 92 D31 -0.04881 0.07556 0.000001000.00000 93 D32 0.12934 -0.00954 0.000001000.00000 94 D33 0.06124 -0.01541 0.000001000.00000 95 D34 -0.09441 -0.04360 0.000001000.00000 96 D35 -0.07555 -0.02348 0.000001000.00000 97 D36 -0.03141 -0.02732 0.000001000.00000 98 D37 -0.16516 -0.01090 0.000001000.00000 99 D38 -0.14630 0.00922 0.000001000.00000 100 D39 -0.10216 0.00538 0.000001000.00000 101 D40 -0.14217 -0.03600 0.000001000.00000 102 D41 -0.12331 -0.01588 0.000001000.00000 103 D42 -0.07917 -0.01972 0.000001000.00000 104 D43 -0.10545 -0.04982 0.000001000.00000 105 D44 -0.05294 0.00726 0.000001000.00000 106 D45 0.08558 -0.01818 0.000001000.00000 107 D46 -0.02014 0.00976 0.000001000.00000 108 D47 0.02617 -0.10537 0.000001000.00000 109 D48 0.08309 0.00360 0.000001000.00000 110 D49 0.00330 -0.00622 0.000001000.00000 111 D50 0.04961 -0.12135 0.000001000.00000 112 D51 0.08869 0.05205 0.000001000.00000 113 D52 0.06275 0.08981 0.000001000.00000 114 D53 -0.01703 0.07999 0.000001000.00000 115 D54 0.02927 -0.03515 0.000001000.00000 116 D55 0.12427 -0.15499 0.000001000.00000 117 D56 0.09834 -0.11723 0.000001000.00000 118 D57 0.01855 -0.12705 0.000001000.00000 119 D58 0.06485 -0.24218 0.000001000.00000 RFO step: Lambda0=2.246167334D-05 Lambda=-5.72730400D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.842 Iteration 1 RMS(Cart)= 0.05700113 RMS(Int)= 0.00445601 Iteration 2 RMS(Cart)= 0.00339244 RMS(Int)= 0.00204369 Iteration 3 RMS(Cart)= 0.00000941 RMS(Int)= 0.00204366 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00204366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65024 -0.00004 0.00000 0.00168 0.00225 2.65249 R2 2.05727 -0.00002 0.00000 -0.00001 -0.00001 2.05726 R3 2.64552 -0.00036 0.00000 -0.01041 -0.00911 2.63641 R4 2.06071 -0.00003 0.00000 -0.00080 -0.00080 2.05990 R5 2.60392 0.00096 0.00000 0.00202 0.00150 2.60542 R6 2.05946 0.00002 0.00000 -0.00157 -0.00157 2.05789 R7 2.05215 0.00023 0.00000 0.00011 -0.00053 2.05161 R8 3.80008 0.00029 0.00000 0.09796 0.09981 3.89989 R9 4.39797 0.00045 0.00000 0.05768 0.05701 4.45498 R10 5.94658 0.00016 0.00000 0.00913 0.00954 5.95612 R11 4.59685 0.00063 0.00000 0.03852 0.03906 4.63592 R12 2.05585 -0.00001 0.00000 -0.00073 -0.00073 2.05512 R13 2.04378 -0.00113 0.00000 -0.00151 0.00215 2.04593 R14 4.81098 -0.00146 0.00000 -0.11551 -0.12006 4.69092 R15 4.25804 0.00068 0.00000 0.04692 0.05169 4.30973 R16 4.43370 0.00049 0.00000 0.06685 0.06252 4.49623 R17 2.05446 0.00010 0.00000 -0.00070 -0.00079 2.05367 R18 2.05719 0.00019 0.00000 -0.00136 -0.00181 2.05538 R19 2.62503 0.00097 0.00000 -0.00323 -0.00356 2.62147 R20 2.05840 -0.00063 0.00000 -0.00267 -0.00109 2.05730 R21 2.04494 0.00002 0.00000 0.00026 0.00026 2.04520 A1 2.04374 0.00021 0.00000 0.00909 0.00916 2.05290 A2 2.14755 -0.00026 0.00000 -0.01667 -0.01787 2.12968 A3 2.05598 0.00004 0.00000 0.00852 0.00965 2.06563 A4 2.02922 -0.00007 0.00000 0.01055 0.01201 2.04123 A5 2.20838 0.00003 0.00000 -0.02395 -0.02689 2.18148 A6 2.03139 0.00002 0.00000 0.01223 0.01334 2.04473 A7 2.04151 0.00028 0.00000 0.02158 0.02179 2.06330 A8 2.11369 -0.00032 0.00000 -0.01182 -0.01383 2.09986 A9 1.82668 -0.00024 0.00000 -0.02276 -0.02129 1.80539 A10 1.95720 0.00008 0.00000 0.01359 0.01382 1.97102 A11 1.81726 0.00014 0.00000 0.00007 0.00062 1.81788 A12 1.61506 0.00004 0.00000 -0.01639 -0.01748 1.59758 A13 2.71501 0.00086 0.00000 0.06639 0.06684 2.78185 A14 1.05570 -0.00025 0.00000 0.01042 0.01138 1.06708 A15 0.78344 -0.00011 0.00000 0.01317 0.01503 0.79847 A16 1.19469 -0.00011 0.00000 0.02201 0.02311 1.21780 A17 0.61470 0.00005 0.00000 0.00044 0.00013 0.61483 A18 2.05593 0.00023 0.00000 0.01211 0.01177 2.06770 A19 2.20573 -0.00029 0.00000 -0.02544 -0.02912 2.17661 A20 1.77338 -0.00011 0.00000 0.00958 0.01097 1.78436 A21 2.00259 -0.00008 0.00000 -0.00081 0.00106 2.00365 A22 1.95366 -0.00023 0.00000 -0.03626 -0.03772 1.91594 A23 1.17042 0.00091 0.00000 0.08397 0.08386 1.25428 A24 2.00641 -0.00108 0.00000 -0.11023 -0.11644 1.88997 A25 1.53276 -0.00078 0.00000 -0.09321 -0.09263 1.44013 A26 1.80476 -0.00030 0.00000 -0.03459 -0.03258 1.77217 A27 1.55416 0.00001 0.00000 -0.00320 -0.00265 1.55151 A28 1.88756 0.00032 0.00000 0.00642 0.00289 1.89045 A29 1.52810 0.00029 0.00000 0.01834 0.01506 1.54316 A30 1.98173 0.00002 0.00000 0.00588 0.00537 1.98711 A31 2.07441 -0.00014 0.00000 0.00166 0.00164 2.07605 A32 2.05722 0.00011 0.00000 0.01202 0.01259 2.06981 A33 1.79745 0.00008 0.00000 0.02505 0.02363 1.82109 A34 1.68565 -0.00004 0.00000 -0.00460 -0.00814 1.67751 A35 1.39664 0.00035 0.00000 0.02340 0.02642 1.42306 A36 1.95863 -0.00059 0.00000 -0.03923 -0.04412 1.91451 A37 1.63100 0.00085 0.00000 0.08929 0.08975 1.72075 A38 2.06002 0.00011 0.00000 0.00872 0.00972 2.06974 A39 2.17969 -0.00016 0.00000 -0.01655 -0.01661 2.16308 A40 2.02687 -0.00003 0.00000 -0.00145 -0.00320 2.02367 D1 0.00536 -0.00008 0.00000 0.00014 -0.00062 0.00474 D2 2.95908 -0.00016 0.00000 -0.00581 -0.00853 2.95055 D3 -2.84482 -0.00003 0.00000 -0.00524 -0.00616 -2.85098 D4 0.10890 -0.00012 0.00000 -0.01119 -0.01407 0.09483 D5 3.01015 0.00048 0.00000 0.02635 0.02616 3.03630 D6 -0.77346 0.00056 0.00000 0.07076 0.06925 -0.70421 D7 1.01021 0.00032 0.00000 0.03049 0.02886 1.03907 D8 0.16188 0.00049 0.00000 0.02088 0.02070 0.18258 D9 2.66146 0.00058 0.00000 0.06529 0.06379 2.72525 D10 -1.83805 0.00034 0.00000 0.02503 0.02340 -1.81465 D11 -2.87012 -0.00054 0.00000 -0.04967 -0.04697 -2.91709 D12 0.49120 0.00027 0.00000 0.03100 0.03065 0.52185 D13 -0.72959 -0.00079 0.00000 -0.08146 -0.07986 -0.80944 D14 0.08340 -0.00064 0.00000 -0.05579 -0.05504 0.02837 D15 -2.83846 0.00018 0.00000 0.02487 0.02258 -2.81589 D16 2.22393 -0.00088 0.00000 -0.08758 -0.08792 2.13601 D17 1.82437 -0.00044 0.00000 -0.03608 -0.03461 1.78975 D18 2.38268 -0.00032 0.00000 -0.05180 -0.05047 2.33221 D19 -1.93126 -0.00028 0.00000 0.00963 0.00972 -1.92153 D20 -1.37294 -0.00016 0.00000 -0.00608 -0.00613 -1.37907 D21 0.83525 0.00021 0.00000 0.03225 0.03321 0.86845 D22 2.82493 0.00021 0.00000 0.03447 0.03553 2.86046 D23 -1.37931 0.00038 0.00000 0.04715 0.04845 -1.33086 D24 -1.31697 -0.00006 0.00000 0.01845 0.01824 -1.29874 D25 0.67271 -0.00006 0.00000 0.02067 0.02056 0.69327 D26 2.75166 0.00011 0.00000 0.03335 0.03348 2.78514 D27 2.98376 -0.00017 0.00000 0.00908 0.00883 2.99259 D28 -1.30974 -0.00017 0.00000 0.01129 0.01115 -1.29859 D29 0.76921 0.00000 0.00000 0.02397 0.02407 0.79328 D30 -1.58407 -0.00148 0.00000 -0.17623 -0.16825 -1.75232 D31 -1.53036 -0.00066 0.00000 -0.08755 -0.08487 -1.61523 D32 1.77145 -0.00072 0.00000 -0.09923 -0.09452 1.67693 D33 1.82516 0.00010 0.00000 -0.01055 -0.01113 1.81403 D34 0.17114 0.00122 0.00000 0.12505 0.12706 0.29820 D35 2.27953 0.00134 0.00000 0.13956 0.14111 2.42065 D36 -1.98852 0.00134 0.00000 0.13976 0.14011 -1.84841 D37 2.38037 0.00130 0.00000 0.12589 0.12754 2.50791 D38 -1.79442 0.00142 0.00000 0.14040 0.14159 -1.65283 D39 0.22072 0.00141 0.00000 0.14060 0.14059 0.36131 D40 -2.00686 0.00153 0.00000 0.15995 0.16133 -1.84553 D41 0.10153 0.00165 0.00000 0.17446 0.17538 0.27692 D42 2.11667 0.00165 0.00000 0.17467 0.17438 2.29105 D43 1.26663 0.00145 0.00000 0.16798 0.16577 1.43240 D44 -1.00335 0.00139 0.00000 0.15156 0.15243 -0.85092 D45 0.64698 -0.00092 0.00000 -0.09269 -0.09511 0.55187 D46 -1.18272 -0.00096 0.00000 -0.10582 -0.10390 -1.28662 D47 2.16177 -0.00046 0.00000 -0.04982 -0.05020 2.11156 D48 0.54884 -0.00101 0.00000 -0.12444 -0.12047 0.42837 D49 -0.85219 -0.00096 0.00000 -0.10182 -0.10003 -0.95222 D50 2.49229 -0.00047 0.00000 -0.04583 -0.04633 2.44596 D51 -1.40088 -0.00068 0.00000 -0.05334 -0.05576 -1.45664 D52 -1.82954 -0.00077 0.00000 -0.08909 -0.08500 -1.91454 D53 3.05261 -0.00072 0.00000 -0.06647 -0.06456 2.98806 D54 0.11391 -0.00023 0.00000 -0.01047 -0.01086 0.10306 D55 2.37192 -0.00067 0.00000 -0.08780 -0.09133 2.28060 D56 1.94326 -0.00076 0.00000 -0.12355 -0.12057 1.82269 D57 0.54223 -0.00071 0.00000 -0.10093 -0.10012 0.44211 D58 -2.39647 -0.00022 0.00000 -0.04494 -0.04642 -2.44289 Item Value Threshold Converged? Maximum Force 0.001654 0.000450 NO RMS Force 0.000650 0.000300 NO Maximum Displacement 0.223318 0.001800 NO RMS Displacement 0.057430 0.001200 NO Predicted change in Energy=-4.282995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124753 0.791034 1.220156 2 6 0 -0.365589 -0.590724 1.165945 3 1 0 -0.787290 1.395018 1.837745 4 1 0 -1.207780 -0.968597 1.745723 5 6 0 0.681388 1.438735 0.283673 6 1 0 0.746463 2.525030 0.323915 7 1 0 1.597339 0.972782 -0.066458 8 6 0 0.230054 -1.462895 0.279710 9 1 0 -0.181039 -2.465090 0.183178 10 1 0 1.220717 -1.336201 -0.138247 11 6 0 -0.264571 1.055866 -1.510087 12 1 0 -1.289510 1.333531 -1.278928 13 1 0 0.316387 1.856024 -1.963124 14 1 0 1.005553 -0.493185 -2.246378 15 6 0 0.009931 -0.253521 -1.876890 16 1 0 -0.749452 -1.007464 -2.038807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403636 0.000000 3 H 1.088654 2.138298 0.000000 4 H 2.132010 1.090053 2.402489 0.000000 5 C 1.395128 2.448116 2.138706 3.391430 0.000000 6 H 2.137525 3.413737 2.433312 4.248063 1.088986 7 H 2.157317 2.795793 3.080703 3.862855 1.085667 8 C 2.467898 1.378726 3.410297 2.112083 2.936525 9 H 3.417723 2.124415 4.243296 2.394836 3.999216 10 H 2.860188 2.184724 3.923798 3.095493 2.858174 11 C 2.746619 3.143662 3.405325 3.948214 2.063734 12 H 2.810050 3.245580 3.157475 3.801971 2.517384 13 H 3.385570 4.030229 3.984624 4.904805 2.314185 14 H 3.865704 3.678790 4.843516 4.589306 3.199774 15 C 3.271228 3.084407 4.141467 3.888121 2.825352 16 H 3.774345 3.254452 4.560811 3.812380 3.664028 6 7 8 9 10 6 H 0.000000 7 H 1.812693 0.000000 8 C 4.021465 2.814574 0.000000 9 H 5.077536 3.878648 1.087525 0.000000 10 H 3.917603 2.340598 1.082660 1.828285 0.000000 11 C 2.558163 2.357472 3.129247 3.907845 3.132093 12 H 2.852010 3.151844 3.543786 4.218528 3.837949 13 H 2.421380 2.453221 4.006617 4.850368 3.786593 14 H 3.972802 2.692828 2.814757 3.346513 2.280611 15 C 3.620272 2.702100 2.482330 3.028430 2.379301 16 H 4.505411 3.649515 2.557805 2.717533 2.757128 11 12 13 14 15 11 C 0.000000 12 H 1.086753 0.000000 13 H 1.087661 1.822094 0.000000 14 H 2.134220 3.088715 2.464542 0.000000 15 C 1.387224 2.136548 2.133432 1.088679 0.000000 16 H 2.184487 2.519788 3.056355 1.840546 1.082271 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 -1.063206 -1.048753 0.157529 2 6 0 -1.507372 0.276372 0.287729 3 1 0 -1.474755 -1.788596 0.841946 4 1 0 -2.235760 0.478424 1.073122 5 6 0 0.090172 -1.375621 -0.556096 6 1 0 0.433492 -2.408850 -0.534604 7 1 0 0.315845 -0.874276 -1.492256 8 6 0 -0.941823 1.365178 -0.341194 9 1 0 -1.225846 2.361031 -0.009053 10 1 0 -0.442286 1.331878 -1.301145 11 6 0 1.574145 -0.330132 0.425624 12 1 0 1.387392 -0.607050 1.459776 13 1 0 2.313381 -0.955018 -0.070417 14 1 0 1.808581 1.296741 -0.935707 15 6 0 1.481128 1.005005 0.060730 16 1 0 1.321694 1.813424 0.762406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4095601 3.4237032 2.2396301 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0890195659 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.64D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999384 0.002220 -0.005098 0.034662 Ang= 4.02 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.537099910 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D+02 1.04D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D+01 6.34D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 9.66D-02 5.73D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.56D-04 1.40D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 9.46D-08 4.40D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.23D-11 8.79D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 3.09D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 70.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000107420 -0.000563094 -0.000244629 2 6 -0.000387487 -0.000518919 0.001177227 3 1 -0.000222977 0.000021640 -0.000297483 4 1 -0.000267561 0.000208032 -0.000319075 5 6 -0.000312813 0.001259501 0.001470507 6 1 0.000023198 -0.000016013 0.000317418 7 1 -0.000135483 -0.000596846 0.000152566 8 6 0.000489636 -0.000069913 -0.004359057 9 1 0.001702469 -0.000629203 -0.000633254 10 1 0.000857674 0.002232560 0.003989292 11 6 0.001562462 0.001333223 -0.001554102 12 1 -0.000189082 0.000319378 -0.000691964 13 1 0.000865725 0.000016723 0.000436219 14 1 -0.001870216 -0.001141644 -0.002395375 15 6 -0.000515957 -0.003264762 0.001774995 16 1 -0.001707009 0.001409337 0.001176716 ------------------------------------------------------------------- Cartesian Forces: Max 0.004359057 RMS 0.001373564 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001272671 RMS 0.000501662 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02426 0.00156 0.00362 0.00462 0.00680 Eigenvalues --- 0.00943 0.01213 0.01284 0.01400 0.01584 Eigenvalues --- 0.01735 0.01822 0.02058 0.02208 0.02317 Eigenvalues --- 0.02764 0.03679 0.04075 0.04605 0.04633 Eigenvalues --- 0.04789 0.05354 0.05667 0.06490 0.08049 Eigenvalues --- 0.12243 0.12821 0.15123 0.25047 0.29974 Eigenvalues --- 0.31133 0.31805 0.34237 0.34961 0.35348 Eigenvalues --- 0.35585 0.35947 0.36414 0.37314 0.42761 Eigenvalues --- 0.44748 0.498021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 R9 D6 1 0.51873 0.38764 -0.23359 0.21098 0.16513 A14 D12 A25 A15 D15 1 0.16503 -0.15490 0.14888 0.14607 -0.14362 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04940 0.07382 -0.00053 -0.02426 2 R2 0.00158 0.00125 -0.00435 0.00156 3 R3 -0.00551 -0.08286 0.00034 0.00362 4 R4 0.00144 -0.00034 0.00225 0.00462 5 R5 0.03898 -0.06044 -0.00095 0.00680 6 R6 0.00369 -0.00200 -0.00030 0.00943 7 R7 -0.00502 -0.01219 0.00024 0.01213 8 R8 -0.34988 0.51873 0.00019 0.01284 9 R9 -0.12414 0.21098 -0.00010 0.01400 10 R10 -0.09246 0.09427 0.00002 0.01584 11 R11 -0.11839 0.00262 0.00007 0.01735 12 R12 0.00448 -0.00001 -0.00012 0.01822 13 R13 -0.00094 0.00521 -0.00003 0.02058 14 R14 -0.40934 0.38764 0.00010 0.02208 15 R15 -0.07424 0.07429 -0.00002 0.02317 16 R16 -0.14273 0.10709 -0.00011 0.02764 17 R17 0.02545 -0.00523 -0.00012 0.03679 18 R18 -0.03355 -0.00536 -0.00019 0.04075 19 R19 0.05294 -0.09348 -0.00003 0.04605 20 R20 -0.00397 -0.00070 0.00006 0.04633 21 R21 0.00425 0.00236 0.00010 0.04789 22 A1 0.00094 -0.02418 0.00003 0.05354 23 A2 0.01064 0.03719 -0.00017 0.05667 24 A3 -0.00472 -0.00552 -0.00005 0.06490 25 A4 -0.01848 -0.01710 0.00048 0.08049 26 A5 0.05177 0.01725 -0.00011 0.12243 27 A6 -0.03086 0.00201 -0.00001 0.12821 28 A7 -0.03450 0.02114 0.00013 0.15123 29 A8 0.00785 0.04497 0.00039 0.25047 30 A9 -0.03062 -0.02053 -0.00091 0.29974 31 A10 -0.02650 0.02764 0.00046 0.31133 32 A11 0.02740 -0.01131 -0.00019 0.31805 33 A12 0.10521 -0.13569 -0.00112 0.34237 34 A13 -0.18884 0.04660 -0.00006 0.34961 35 A14 -0.10490 0.16503 0.00015 0.35348 36 A15 -0.12607 0.14607 0.00002 0.35585 37 A16 -0.08004 0.11580 -0.00015 0.35947 38 A17 0.01026 -0.01176 -0.00021 0.36414 39 A18 -0.05924 0.01354 0.00001 0.37314 40 A19 0.03795 -0.00209 -0.00051 0.42761 41 A20 -0.01918 -0.00095 0.00005 0.44748 42 A21 -0.00265 0.01482 0.00110 0.49802 43 A22 0.01848 0.02249 0.000001000.00000 44 A23 0.11165 -0.11985 0.000001000.00000 45 A24 -0.11198 0.13939 0.000001000.00000 46 A25 -0.14419 0.14888 0.000001000.00000 47 A26 -0.00957 -0.06251 0.000001000.00000 48 A27 0.02940 -0.11898 0.000001000.00000 49 A28 0.01701 -0.01851 0.000001000.00000 50 A29 0.02107 0.00312 0.000001000.00000 51 A30 0.00349 0.01221 0.000001000.00000 52 A31 -0.00632 0.03747 0.000001000.00000 53 A32 -0.01751 0.06103 0.000001000.00000 54 A33 0.03690 -0.00911 0.000001000.00000 55 A34 0.07417 -0.03637 0.000001000.00000 56 A35 -0.06504 -0.06892 0.000001000.00000 57 A36 0.10173 0.00244 0.000001000.00000 58 A37 -0.06643 -0.09047 0.000001000.00000 59 A38 -0.01636 0.03100 0.000001000.00000 60 A39 -0.05272 -0.00066 0.000001000.00000 61 A40 0.05913 -0.00316 0.000001000.00000 62 D1 -0.00306 -0.01372 0.000001000.00000 63 D2 0.00787 -0.00054 0.000001000.00000 64 D3 -0.02960 -0.04226 0.000001000.00000 65 D4 -0.01868 -0.02907 0.000001000.00000 66 D5 -0.05091 -0.01409 0.000001000.00000 67 D6 -0.15653 0.16513 0.000001000.00000 68 D7 -0.04612 0.00360 0.000001000.00000 69 D8 -0.07855 -0.03997 0.000001000.00000 70 D9 -0.18417 0.13925 0.000001000.00000 71 D10 -0.07377 -0.02228 0.000001000.00000 72 D11 0.11144 -0.04396 0.000001000.00000 73 D12 0.21169 -0.15490 0.000001000.00000 74 D13 0.08634 -0.00822 0.000001000.00000 75 D14 0.12367 -0.03268 0.000001000.00000 76 D15 0.22391 -0.14362 0.000001000.00000 77 D16 0.09857 0.00306 0.000001000.00000 78 D17 0.03832 -0.08624 0.000001000.00000 79 D18 0.04372 -0.12170 0.000001000.00000 80 D19 -0.06548 0.08172 0.000001000.00000 81 D20 -0.06008 0.04625 0.000001000.00000 82 D21 0.00543 0.00199 0.000001000.00000 83 D22 0.01465 -0.01550 0.000001000.00000 84 D23 0.00973 0.00239 0.000001000.00000 85 D24 0.04609 -0.00708 0.000001000.00000 86 D25 0.05531 -0.02458 0.000001000.00000 87 D26 0.05038 -0.00668 0.000001000.00000 88 D27 0.03944 0.00489 0.000001000.00000 89 D28 0.04866 -0.01261 0.000001000.00000 90 D29 0.04373 0.00529 0.000001000.00000 91 D30 0.02654 0.08563 0.000001000.00000 92 D31 -0.04049 0.08192 0.000001000.00000 93 D32 0.13247 -0.02163 0.000001000.00000 94 D33 0.06544 -0.02534 0.000001000.00000 95 D34 -0.09977 -0.04170 0.000001000.00000 96 D35 -0.07968 -0.02442 0.000001000.00000 97 D36 -0.03139 -0.02678 0.000001000.00000 98 D37 -0.17206 -0.01407 0.000001000.00000 99 D38 -0.15197 0.00322 0.000001000.00000 100 D39 -0.10369 0.00086 0.000001000.00000 101 D40 -0.14976 -0.03413 0.000001000.00000 102 D41 -0.12967 -0.01684 0.000001000.00000 103 D42 -0.08138 -0.01920 0.000001000.00000 104 D43 -0.10937 -0.04607 0.000001000.00000 105 D44 -0.05896 0.00807 0.000001000.00000 106 D45 0.08643 -0.01256 0.000001000.00000 107 D46 -0.02011 0.02445 0.000001000.00000 108 D47 0.01804 -0.10364 0.000001000.00000 109 D48 0.07845 0.00610 0.000001000.00000 110 D49 0.00250 0.00897 0.000001000.00000 111 D50 0.04064 -0.11912 0.000001000.00000 112 D51 0.08981 0.05962 0.000001000.00000 113 D52 0.05923 0.09376 0.000001000.00000 114 D53 -0.01673 0.09663 0.000001000.00000 115 D54 0.02142 -0.03146 0.000001000.00000 116 D55 0.12504 -0.14251 0.000001000.00000 117 D56 0.09445 -0.10837 0.000001000.00000 118 D57 0.01850 -0.10550 0.000001000.00000 119 D58 0.05664 -0.23359 0.000001000.00000 RFO step: Lambda0=1.165289016D-05 Lambda=-4.07104781D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.05828941 RMS(Int)= 0.00407827 Iteration 2 RMS(Cart)= 0.00316782 RMS(Int)= 0.00183738 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00183737 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00183737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65249 0.00000 0.00000 0.00236 0.00313 2.65561 R2 2.05726 -0.00002 0.00000 0.00011 0.00011 2.05737 R3 2.63641 -0.00022 0.00000 -0.00954 -0.00840 2.62801 R4 2.05990 -0.00003 0.00000 -0.00068 -0.00068 2.05923 R5 2.60542 0.00083 0.00000 0.00220 0.00199 2.60741 R6 2.05789 -0.00001 0.00000 -0.00135 -0.00135 2.05654 R7 2.05161 0.00020 0.00000 -0.00016 -0.00062 2.05100 R8 3.89989 0.00043 0.00000 0.11124 0.11258 4.01248 R9 4.45498 0.00033 0.00000 0.05140 0.05054 4.50552 R10 5.95612 0.00005 0.00000 -0.00326 -0.00330 5.95282 R11 4.63592 0.00025 0.00000 -0.00379 -0.00289 4.63302 R12 2.05512 0.00000 0.00000 -0.00046 -0.00046 2.05466 R13 2.04593 -0.00117 0.00000 -0.00140 0.00195 2.04788 R14 4.69092 -0.00114 0.00000 -0.11681 -0.12051 4.57041 R15 4.30973 0.00059 0.00000 0.04972 0.05402 4.36374 R16 4.49623 0.00033 0.00000 0.05439 0.05018 4.54641 R17 2.05367 0.00005 0.00000 -0.00101 -0.00073 2.05294 R18 2.05538 0.00028 0.00000 -0.00100 -0.00144 2.05394 R19 2.62147 0.00102 0.00000 -0.00188 -0.00235 2.61912 R20 2.05730 -0.00063 0.00000 -0.00281 -0.00138 2.05592 R21 2.04520 0.00004 0.00000 0.00057 0.00057 2.04576 A1 2.05290 0.00012 0.00000 0.00497 0.00488 2.05777 A2 2.12968 -0.00008 0.00000 -0.00710 -0.00792 2.12176 A3 2.06563 -0.00004 0.00000 0.00475 0.00555 2.07118 A4 2.04123 -0.00014 0.00000 0.00699 0.00792 2.04915 A5 2.18148 0.00013 0.00000 -0.01913 -0.02117 2.16031 A6 2.04473 0.00000 0.00000 0.01050 0.01121 2.05593 A7 2.06330 0.00024 0.00000 0.01745 0.01758 2.08088 A8 2.09986 -0.00017 0.00000 -0.00430 -0.00604 2.09382 A9 1.80539 -0.00021 0.00000 -0.01753 -0.01640 1.78900 A10 1.97102 0.00001 0.00000 0.01126 0.01130 1.98232 A11 1.81788 0.00012 0.00000 -0.00032 0.00023 1.81811 A12 1.59758 -0.00008 0.00000 -0.02633 -0.02720 1.57038 A13 2.78185 0.00045 0.00000 0.03840 0.03765 2.81950 A14 1.06708 -0.00005 0.00000 0.02450 0.02516 1.09224 A15 0.79847 0.00000 0.00000 0.01837 0.02058 0.81905 A16 1.21780 0.00011 0.00000 0.04651 0.04746 1.26526 A17 0.61483 0.00007 0.00000 0.00172 0.00154 0.61637 A18 2.06770 0.00025 0.00000 0.01124 0.01094 2.07864 A19 2.17661 -0.00028 0.00000 -0.02537 -0.02724 2.14937 A20 1.78436 -0.00018 0.00000 0.00490 0.00563 1.78999 A21 2.00365 -0.00008 0.00000 -0.00141 -0.00037 2.00328 A22 1.91594 -0.00024 0.00000 -0.03466 -0.03557 1.88037 A23 1.25428 0.00074 0.00000 0.07883 0.07855 1.33283 A24 1.88997 -0.00091 0.00000 -0.11473 -0.11916 1.77081 A25 1.44013 -0.00055 0.00000 -0.08508 -0.08446 1.35567 A26 1.77217 -0.00029 0.00000 -0.04208 -0.03968 1.73250 A27 1.55151 -0.00002 0.00000 -0.00341 -0.00280 1.54872 A28 1.89045 0.00022 0.00000 0.00725 0.00316 1.89361 A29 1.54316 0.00030 0.00000 0.03171 0.02833 1.57149 A30 1.98711 0.00003 0.00000 0.00698 0.00633 1.99343 A31 2.07605 -0.00017 0.00000 0.00244 0.00245 2.07850 A32 2.06981 0.00020 0.00000 0.01281 0.01322 2.08303 A33 1.82109 0.00014 0.00000 0.03183 0.02980 1.85089 A34 1.67751 -0.00015 0.00000 -0.01442 -0.01764 1.65986 A35 1.42306 0.00034 0.00000 0.03421 0.03805 1.46112 A36 1.91451 -0.00039 0.00000 -0.03746 -0.04122 1.87329 A37 1.72075 0.00061 0.00000 0.09222 0.09230 1.81305 A38 2.06974 0.00013 0.00000 0.00962 0.01052 2.08026 A39 2.16308 -0.00021 0.00000 -0.02149 -0.02217 2.14091 A40 2.02367 -0.00002 0.00000 -0.00186 -0.00328 2.02039 D1 0.00474 0.00000 0.00000 0.00350 0.00296 0.00770 D2 2.95055 -0.00009 0.00000 -0.00520 -0.00764 2.94291 D3 -2.85098 -0.00003 0.00000 -0.00779 -0.00819 -2.85917 D4 0.09483 -0.00012 0.00000 -0.01650 -0.01879 0.07604 D5 3.03630 0.00024 0.00000 0.00951 0.00902 3.04533 D6 -0.70421 0.00040 0.00000 0.05773 0.05629 -0.64792 D7 1.03907 0.00011 0.00000 0.01330 0.01151 1.05058 D8 0.18258 0.00018 0.00000 -0.00188 -0.00208 0.18049 D9 2.72525 0.00035 0.00000 0.04634 0.04518 2.77044 D10 -1.81465 0.00006 0.00000 0.00191 0.00040 -1.81425 D11 -2.91709 -0.00025 0.00000 -0.03811 -0.03541 -2.95250 D12 0.52185 0.00023 0.00000 0.02574 0.02581 0.54766 D13 -0.80944 -0.00055 0.00000 -0.07211 -0.07025 -0.87969 D14 0.02837 -0.00035 0.00000 -0.04720 -0.04640 -0.01803 D15 -2.81589 0.00013 0.00000 0.01666 0.01482 -2.80106 D16 2.13601 -0.00065 0.00000 -0.08119 -0.08124 2.05477 D17 1.78975 -0.00029 0.00000 -0.01400 -0.01306 1.77669 D18 2.33221 -0.00032 0.00000 -0.05390 -0.05305 2.27916 D19 -1.92153 -0.00006 0.00000 0.03420 0.03414 -1.88740 D20 -1.37907 -0.00009 0.00000 -0.00570 -0.00585 -1.38493 D21 0.86845 0.00033 0.00000 0.06485 0.06563 0.93408 D22 2.86046 0.00034 0.00000 0.06830 0.06916 2.92962 D23 -1.33086 0.00059 0.00000 0.08191 0.08276 -1.24809 D24 -1.29874 0.00011 0.00000 0.05348 0.05335 -1.24539 D25 0.69327 0.00012 0.00000 0.05693 0.05688 0.75015 D26 2.78514 0.00036 0.00000 0.07054 0.07048 2.85562 D27 2.99259 0.00010 0.00000 0.04939 0.04927 3.04185 D28 -1.29859 0.00011 0.00000 0.05284 0.05280 -1.24579 D29 0.79328 0.00035 0.00000 0.06645 0.06640 0.85968 D30 -1.75232 -0.00087 0.00000 -0.14298 -0.13605 -1.88838 D31 -1.61523 -0.00036 0.00000 -0.06718 -0.06460 -1.67983 D32 1.67693 -0.00046 0.00000 -0.08333 -0.07921 1.59772 D33 1.81403 0.00005 0.00000 -0.00752 -0.00776 1.80627 D34 0.29820 0.00091 0.00000 0.13189 0.13394 0.43214 D35 2.42065 0.00104 0.00000 0.14592 0.14702 2.56767 D36 -1.84841 0.00105 0.00000 0.14732 0.14722 -1.70119 D37 2.50791 0.00097 0.00000 0.12963 0.13147 2.63938 D38 -1.65283 0.00110 0.00000 0.14366 0.14455 -1.50828 D39 0.36131 0.00112 0.00000 0.14506 0.14474 0.50605 D40 -1.84553 0.00113 0.00000 0.15614 0.15715 -1.68838 D41 0.27692 0.00126 0.00000 0.17017 0.17024 0.44715 D42 2.29105 0.00127 0.00000 0.17157 0.17043 2.46148 D43 1.43240 0.00104 0.00000 0.16129 0.15898 1.59138 D44 -0.85092 0.00111 0.00000 0.15001 0.15133 -0.69959 D45 0.55187 -0.00083 0.00000 -0.11187 -0.11419 0.43768 D46 -1.28662 -0.00079 0.00000 -0.11861 -0.11649 -1.40311 D47 2.11156 -0.00036 0.00000 -0.05378 -0.05395 2.05762 D48 0.42837 -0.00059 0.00000 -0.11475 -0.11139 0.31697 D49 -0.95222 -0.00066 0.00000 -0.09998 -0.09877 -1.05099 D50 2.44596 -0.00024 0.00000 -0.03515 -0.03623 2.40974 D51 -1.45664 -0.00051 0.00000 -0.06414 -0.06669 -1.52333 D52 -1.91454 -0.00041 0.00000 -0.08565 -0.08161 -1.99615 D53 2.98806 -0.00048 0.00000 -0.07088 -0.06898 2.91907 D54 0.10306 -0.00005 0.00000 -0.00605 -0.00644 0.09661 D55 2.28060 -0.00063 0.00000 -0.10623 -0.11003 2.17057 D56 1.82269 -0.00052 0.00000 -0.12774 -0.12495 1.69775 D57 0.44211 -0.00059 0.00000 -0.11297 -0.11232 0.32979 D58 -2.44289 -0.00017 0.00000 -0.04813 -0.04978 -2.49267 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.225395 0.001800 NO RMS Displacement 0.058447 0.001200 NO Predicted change in Energy=-3.110660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150055 0.790139 1.226055 2 6 0 -0.368259 -0.595943 1.148564 3 1 0 -0.838467 1.381415 1.827535 4 1 0 -1.222152 -1.000429 1.691420 5 6 0 0.685442 1.446886 0.329045 6 1 0 0.757029 2.532156 0.366525 7 1 0 1.592326 0.963792 -0.020446 8 6 0 0.277610 -1.425388 0.254882 9 1 0 -0.071481 -2.448159 0.135509 10 1 0 1.286482 -1.245735 -0.097671 11 6 0 -0.243913 1.051473 -1.538681 12 1 0 -1.247508 1.400175 -1.311965 13 1 0 0.398005 1.803521 -1.990025 14 1 0 0.901071 -0.596256 -2.279875 15 6 0 -0.049556 -0.284468 -1.852412 16 1 0 -0.868726 -0.982832 -1.967334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405290 0.000000 3 H 1.088714 2.142906 0.000000 4 H 2.138244 1.089695 2.416386 0.000000 5 C 1.390682 2.440296 2.138237 3.388853 0.000000 6 H 2.143879 3.415093 2.450380 4.260476 1.088274 7 H 2.149374 2.764643 3.081915 3.835354 1.085340 8 C 2.456549 1.379781 3.405439 2.119793 2.902031 9 H 3.417900 2.131915 4.256391 2.416781 3.972627 10 H 2.821466 2.171060 3.888927 3.090999 2.791692 11 C 2.778645 3.154478 3.434205 3.949785 2.123312 12 H 2.831624 3.288126 3.166090 3.844978 2.536019 13 H 3.416209 4.024343 4.034947 4.903068 2.363873 14 H 3.913885 3.655871 4.879344 4.521351 3.320751 15 C 3.262183 3.033883 4.115770 3.800832 2.880376 16 H 3.722586 3.179461 4.471198 3.675827 3.686777 6 7 8 9 10 6 H 0.000000 7 H 1.818580 0.000000 8 C 3.988040 2.740888 0.000000 9 H 5.054042 3.799209 1.087279 0.000000 10 H 3.842949 2.231931 1.083693 1.828732 0.000000 11 C 2.612300 2.384218 3.102208 3.883307 3.113805 12 H 2.849013 3.150097 3.572786 4.276435 3.859593 13 H 2.492616 2.451691 3.934457 4.776515 3.697074 14 H 4.100139 2.831360 2.738823 3.195228 2.309194 15 C 3.675273 2.758628 2.418558 2.938344 2.405857 16 H 4.521628 3.692763 2.539328 2.684163 2.865254 11 12 13 14 15 11 C 0.000000 12 H 1.086369 0.000000 13 H 1.086897 1.824874 0.000000 14 H 2.139011 3.088524 2.469011 0.000000 15 C 1.385980 2.136632 2.139847 1.087947 0.000000 16 H 2.170837 2.500341 3.060864 1.838288 1.082570 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 -1.140706 -0.967233 0.198547 2 6 0 -1.464100 0.396067 0.306582 3 1 0 -1.585113 -1.654694 0.916319 4 1 0 -2.138415 0.689443 1.110736 5 6 0 -0.057151 -1.400727 -0.557753 6 1 0 0.213570 -2.454685 -0.542830 7 1 0 0.186246 -0.903146 -1.491099 8 6 0 -0.808052 1.396852 -0.380314 9 1 0 -0.996003 2.433492 -0.111564 10 1 0 -0.371670 1.254065 -1.361932 11 6 0 1.579180 -0.430364 0.385257 12 1 0 1.411360 -0.757955 1.407371 13 1 0 2.252751 -1.067324 -0.182132 14 1 0 1.884136 1.275481 -0.868722 15 6 0 1.516013 0.922851 0.092405 16 1 0 1.392034 1.680648 0.855511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3832433 3.4450233 2.2547769 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1741209036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.48D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999320 0.003508 -0.005291 0.036318 Ang= 4.23 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540200578 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573690. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D+02 9.17D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.33D+01 5.75D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.03D-02 6.27D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.19D-04 1.36D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.87D-08 4.52D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.69D-11 9.19D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 70.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000027829 -0.000575441 -0.000354780 2 6 -0.000249857 -0.000249968 0.000806540 3 1 -0.000005668 0.000041810 -0.000081113 4 1 -0.000172975 0.000158030 -0.000202142 5 6 -0.000196518 0.000555485 0.001438325 6 1 -0.000330221 0.000016774 0.000230334 7 1 -0.000041812 0.000132186 -0.000181074 8 6 0.000856616 0.000019770 -0.002928290 9 1 0.001180973 -0.000351521 -0.000429482 10 1 -0.000130017 0.001350703 0.002444894 11 6 0.001037161 0.000914604 -0.001311404 12 1 0.000123916 0.000365737 -0.000527771 13 1 0.000958894 -0.000233290 0.000404393 14 1 -0.001507097 -0.000664409 -0.001507576 15 6 -0.000411067 -0.002475512 0.001350646 16 1 -0.001084499 0.000995042 0.000848501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002928290 RMS 0.000957302 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001093735 RMS 0.000360953 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02445 0.00157 0.00409 0.00497 0.00691 Eigenvalues --- 0.00908 0.01269 0.01363 0.01479 0.01631 Eigenvalues --- 0.01718 0.01817 0.01977 0.02213 0.02316 Eigenvalues --- 0.02650 0.03658 0.04264 0.04528 0.04708 Eigenvalues --- 0.04785 0.05370 0.05525 0.06532 0.08184 Eigenvalues --- 0.12200 0.12643 0.15151 0.25425 0.30120 Eigenvalues --- 0.31616 0.32063 0.34178 0.34983 0.35365 Eigenvalues --- 0.35778 0.35927 0.36218 0.37158 0.43396 Eigenvalues --- 0.44835 0.497981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 R9 D12 1 0.50850 0.41953 -0.22236 0.20871 -0.16215 A14 D6 A25 D15 A15 1 0.16157 0.16096 0.15304 -0.14689 0.14208 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04592 0.07528 -0.00032 -0.02445 2 R2 0.00161 0.00103 0.00323 0.00157 3 R3 -0.00383 -0.07880 -0.00003 0.00409 4 R4 0.00152 -0.00010 0.00115 0.00497 5 R5 0.04006 -0.06377 0.00045 0.00691 6 R6 0.00372 -0.00155 -0.00028 0.00908 7 R7 -0.00373 -0.01021 0.00012 0.01269 8 R8 -0.36390 0.50850 -0.00005 0.01363 9 R9 -0.12729 0.20871 -0.00003 0.01479 10 R10 -0.09749 0.08342 -0.00007 0.01631 11 R11 -0.11986 0.00826 0.00003 0.01718 12 R12 0.00442 -0.00009 -0.00003 0.01817 13 R13 -0.00532 0.00279 0.00003 0.01977 14 R14 -0.40290 0.41953 -0.00007 0.02213 15 R15 -0.08473 0.06476 -0.00003 0.02316 16 R16 -0.14069 0.12714 -0.00010 0.02650 17 R17 0.02826 -0.00411 -0.00008 0.03658 18 R18 -0.03145 -0.00380 0.00007 0.04264 19 R19 0.05364 -0.09339 -0.00012 0.04528 20 R20 -0.00658 -0.00066 -0.00006 0.04708 21 R21 0.00414 0.00178 0.00011 0.04785 22 A1 -0.00073 -0.02323 0.00008 0.05370 23 A2 0.01398 0.03542 -0.00021 0.05525 24 A3 -0.00721 -0.00480 0.00002 0.06532 25 A4 -0.02026 -0.01780 0.00031 0.08184 26 A5 0.05579 0.02051 -0.00008 0.12200 27 A6 -0.03261 0.00034 0.00000 0.12643 28 A7 -0.03516 0.01805 0.00013 0.15151 29 A8 0.01528 0.03910 0.00028 0.25425 30 A9 -0.03574 -0.01936 -0.00091 0.30120 31 A10 -0.02752 0.02408 0.00047 0.31616 32 A11 0.02753 -0.00725 -0.00011 0.32063 33 A12 0.10863 -0.13107 -0.00095 0.34178 34 A13 -0.19322 0.05070 0.00012 0.34983 35 A14 -0.11133 0.16157 0.00017 0.35365 36 A15 -0.13203 0.14208 -0.00006 0.35778 37 A16 -0.08743 0.11723 -0.00025 0.35927 38 A17 0.01230 -0.01058 0.00017 0.36218 39 A18 -0.05884 0.01410 0.00006 0.37158 40 A19 0.03172 0.00652 -0.00051 0.43396 41 A20 -0.02593 -0.00509 0.00004 0.44835 42 A21 -0.00137 0.01628 0.00083 0.49798 43 A22 0.02126 0.01756 0.000001000.00000 44 A23 0.11131 -0.12529 0.000001000.00000 45 A24 -0.09490 0.14175 0.000001000.00000 46 A25 -0.13825 0.15304 0.000001000.00000 47 A26 -0.01349 -0.06517 0.000001000.00000 48 A27 0.02784 -0.11178 0.000001000.00000 49 A28 0.02171 -0.01307 0.000001000.00000 50 A29 0.02356 0.00870 0.000001000.00000 51 A30 0.00531 0.00873 0.000001000.00000 52 A31 -0.00505 0.03387 0.000001000.00000 53 A32 -0.01893 0.05488 0.000001000.00000 54 A33 0.03958 -0.01231 0.000001000.00000 55 A34 0.07270 -0.04637 0.000001000.00000 56 A35 -0.06856 -0.06987 0.000001000.00000 57 A36 0.10265 0.00260 0.000001000.00000 58 A37 -0.06797 -0.09309 0.000001000.00000 59 A38 -0.01736 0.03241 0.000001000.00000 60 A39 -0.05540 0.00681 0.000001000.00000 61 A40 0.06126 -0.00102 0.000001000.00000 62 D1 -0.00279 -0.00941 0.000001000.00000 63 D2 0.00954 0.00777 0.000001000.00000 64 D3 -0.02658 -0.03888 0.000001000.00000 65 D4 -0.01424 -0.02170 0.000001000.00000 66 D5 -0.04988 -0.00937 0.000001000.00000 67 D6 -0.15354 0.16096 0.000001000.00000 68 D7 -0.04130 0.00455 0.000001000.00000 69 D8 -0.07486 -0.03633 0.000001000.00000 70 D9 -0.17853 0.13400 0.000001000.00000 71 D10 -0.06629 -0.02241 0.000001000.00000 72 D11 0.10718 -0.03569 0.000001000.00000 73 D12 0.20331 -0.16215 0.000001000.00000 74 D13 0.08171 -0.00928 0.000001000.00000 75 D14 0.12096 -0.02042 0.000001000.00000 76 D15 0.21710 -0.14689 0.000001000.00000 77 D16 0.09549 0.00599 0.000001000.00000 78 D17 0.03441 -0.08503 0.000001000.00000 79 D18 0.03698 -0.11488 0.000001000.00000 80 D19 -0.06702 0.07413 0.000001000.00000 81 D20 -0.06445 0.04428 0.000001000.00000 82 D21 -0.00395 0.00309 0.000001000.00000 83 D22 0.00547 -0.01017 0.000001000.00000 84 D23 -0.00055 0.00422 0.000001000.00000 85 D24 0.03980 -0.00500 0.000001000.00000 86 D25 0.04922 -0.01827 0.000001000.00000 87 D26 0.04319 -0.00388 0.000001000.00000 88 D27 0.03513 0.00714 0.000001000.00000 89 D28 0.04456 -0.00613 0.000001000.00000 90 D29 0.03853 0.00826 0.000001000.00000 91 D30 0.02764 0.08985 0.000001000.00000 92 D31 -0.03341 0.08625 0.000001000.00000 93 D32 0.13120 -0.03135 0.000001000.00000 94 D33 0.07016 -0.03495 0.000001000.00000 95 D34 -0.10608 -0.03628 0.000001000.00000 96 D35 -0.08456 -0.02325 0.000001000.00000 97 D36 -0.03184 -0.02385 0.000001000.00000 98 D37 -0.17851 -0.01365 0.000001000.00000 99 D38 -0.15699 -0.00062 0.000001000.00000 100 D39 -0.10426 -0.00121 0.000001000.00000 101 D40 -0.15529 -0.02967 0.000001000.00000 102 D41 -0.13377 -0.01664 0.000001000.00000 103 D42 -0.08105 -0.01723 0.000001000.00000 104 D43 -0.11189 -0.04112 0.000001000.00000 105 D44 -0.06384 0.00790 0.000001000.00000 106 D45 0.08605 -0.00901 0.000001000.00000 107 D46 -0.02173 0.04153 0.000001000.00000 108 D47 0.00998 -0.10086 0.000001000.00000 109 D48 0.07267 0.00526 0.000001000.00000 110 D49 0.00020 0.02528 0.000001000.00000 111 D50 0.03191 -0.11711 0.000001000.00000 112 D51 0.09036 0.06457 0.000001000.00000 113 D52 0.05505 0.09510 0.000001000.00000 114 D53 -0.01742 0.11512 0.000001000.00000 115 D54 0.01429 -0.02728 0.000001000.00000 116 D55 0.12556 -0.13051 0.000001000.00000 117 D56 0.09024 -0.09998 0.000001000.00000 118 D57 0.01777 -0.07996 0.000001000.00000 119 D58 0.04949 -0.22236 0.000001000.00000 RFO step: Lambda0=4.316521100D-06 Lambda=-2.67098023D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06272979 RMS(Int)= 0.00412438 Iteration 2 RMS(Cart)= 0.00336653 RMS(Int)= 0.00174137 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00174136 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65561 -0.00008 0.00000 0.00192 0.00290 2.65852 R2 2.05737 -0.00002 0.00000 0.00019 0.00019 2.05756 R3 2.62801 -0.00019 0.00000 -0.00804 -0.00702 2.62099 R4 2.05923 -0.00003 0.00000 -0.00055 -0.00055 2.05867 R5 2.60741 0.00064 0.00000 0.00218 0.00226 2.60967 R6 2.05654 0.00001 0.00000 -0.00097 -0.00097 2.05557 R7 2.05100 0.00016 0.00000 -0.00044 -0.00040 2.05059 R8 4.01248 0.00041 0.00000 0.11318 0.11363 4.12611 R9 4.50552 0.00026 0.00000 0.04485 0.04374 4.54926 R10 5.95282 -0.00008 0.00000 -0.01880 -0.01958 5.93324 R11 4.63302 0.00005 0.00000 -0.03598 -0.03436 4.59867 R12 2.05466 0.00000 0.00000 -0.00025 -0.00025 2.05441 R13 2.04788 -0.00109 0.00000 -0.00183 0.00095 2.04884 R14 4.57041 -0.00076 0.00000 -0.11158 -0.11422 4.45620 R15 4.36374 0.00042 0.00000 0.04328 0.04705 4.41079 R16 4.54641 0.00007 0.00000 0.03223 0.02829 4.57470 R17 2.05294 -0.00005 0.00000 -0.00159 -0.00068 2.05226 R18 2.05394 0.00025 0.00000 -0.00065 -0.00089 2.05304 R19 2.61912 0.00085 0.00000 -0.00016 -0.00078 2.61834 R20 2.05592 -0.00055 0.00000 -0.00257 -0.00136 2.05457 R21 2.04576 0.00009 0.00000 0.00103 0.00103 2.04679 A1 2.05777 0.00008 0.00000 0.00240 0.00223 2.06000 A2 2.12176 -0.00001 0.00000 -0.00071 -0.00135 2.12042 A3 2.07118 -0.00005 0.00000 0.00187 0.00242 2.07359 A4 2.04915 -0.00015 0.00000 0.00440 0.00492 2.05407 A5 2.16031 0.00015 0.00000 -0.01466 -0.01610 2.14421 A6 2.05593 -0.00002 0.00000 0.00815 0.00865 2.06458 A7 2.08088 0.00012 0.00000 0.01129 0.01143 2.09231 A8 2.09382 -0.00007 0.00000 0.00112 -0.00005 2.09376 A9 1.78900 -0.00012 0.00000 -0.01008 -0.00937 1.77963 A10 1.98232 0.00001 0.00000 0.00898 0.00879 1.99111 A11 1.81811 0.00008 0.00000 -0.00154 -0.00113 1.81697 A12 1.57038 -0.00010 0.00000 -0.03050 -0.03114 1.53924 A13 2.81950 0.00016 0.00000 0.01154 0.00972 2.82921 A14 1.09224 0.00002 0.00000 0.03222 0.03265 1.12489 A15 0.81905 0.00003 0.00000 0.02026 0.02326 0.84231 A16 1.26526 0.00019 0.00000 0.06615 0.06666 1.33192 A17 0.61637 0.00006 0.00000 0.00347 0.00358 0.61995 A18 2.07864 0.00018 0.00000 0.00896 0.00884 2.08749 A19 2.14937 -0.00019 0.00000 -0.02149 -0.02205 2.12732 A20 1.78999 -0.00012 0.00000 0.00258 0.00267 1.79266 A21 2.00328 -0.00008 0.00000 -0.00199 -0.00172 2.00156 A22 1.88037 -0.00016 0.00000 -0.02907 -0.02934 1.85104 A23 1.33283 0.00049 0.00000 0.06645 0.06584 1.39867 A24 1.77081 -0.00057 0.00000 -0.10839 -0.11160 1.65921 A25 1.35567 -0.00029 0.00000 -0.07041 -0.06973 1.28594 A26 1.73250 -0.00025 0.00000 -0.04812 -0.04499 1.68750 A27 1.54872 -0.00001 0.00000 0.00085 0.00144 1.55016 A28 1.89361 0.00019 0.00000 0.00967 0.00466 1.89827 A29 1.57149 0.00032 0.00000 0.04689 0.04325 1.61474 A30 1.99343 0.00006 0.00000 0.00756 0.00693 2.00036 A31 2.07850 -0.00015 0.00000 0.00387 0.00402 2.08252 A32 2.08303 0.00013 0.00000 0.00855 0.00895 2.09198 A33 1.85089 0.00003 0.00000 0.03068 0.02762 1.87851 A34 1.65986 -0.00013 0.00000 -0.02259 -0.02514 1.63473 A35 1.46112 0.00034 0.00000 0.04285 0.04719 1.50830 A36 1.87329 -0.00030 0.00000 -0.04218 -0.04544 1.82785 A37 1.81305 0.00040 0.00000 0.09118 0.09114 1.90418 A38 2.08026 0.00007 0.00000 0.00701 0.00797 2.08823 A39 2.14091 -0.00014 0.00000 -0.02068 -0.02155 2.11936 A40 2.02039 -0.00001 0.00000 -0.00283 -0.00388 2.01651 D1 0.00770 0.00000 0.00000 0.00182 0.00148 0.00919 D2 2.94291 -0.00009 0.00000 -0.00914 -0.01132 2.93159 D3 -2.85917 -0.00007 0.00000 -0.01323 -0.01294 -2.87211 D4 0.07604 -0.00016 0.00000 -0.02419 -0.02574 0.05029 D5 3.04533 0.00008 0.00000 -0.00331 -0.00436 3.04096 D6 -0.64792 0.00022 0.00000 0.04238 0.04081 -0.60711 D7 1.05058 0.00001 0.00000 0.00021 -0.00184 1.04874 D8 0.18049 -0.00001 0.00000 -0.01854 -0.01886 0.16164 D9 2.77044 0.00013 0.00000 0.02715 0.02632 2.79675 D10 -1.81425 -0.00008 0.00000 -0.01503 -0.01633 -1.83059 D11 -2.95250 -0.00013 0.00000 -0.03092 -0.02825 -2.98075 D12 0.54766 0.00017 0.00000 0.01767 0.01824 0.56590 D13 -0.87969 -0.00032 0.00000 -0.06098 -0.05870 -0.93840 D14 -0.01803 -0.00023 0.00000 -0.04234 -0.04156 -0.05959 D15 -2.80106 0.00007 0.00000 0.00624 0.00493 -2.79613 D16 2.05477 -0.00042 0.00000 -0.07241 -0.07201 1.98276 D17 1.77669 -0.00010 0.00000 0.01153 0.01179 1.78848 D18 2.27916 -0.00023 0.00000 -0.05174 -0.05212 2.22704 D19 -1.88740 0.00006 0.00000 0.05567 0.05549 -1.83191 D20 -1.38493 -0.00006 0.00000 -0.00760 -0.00842 -1.39335 D21 0.93408 0.00034 0.00000 0.09604 0.09667 1.03075 D22 2.92962 0.00038 0.00000 0.10147 0.10206 3.03169 D23 -1.24809 0.00056 0.00000 0.11259 0.11302 -1.13508 D24 -1.24539 0.00022 0.00000 0.08870 0.08866 -1.15673 D25 0.75015 0.00027 0.00000 0.09413 0.09405 0.84420 D26 2.85562 0.00044 0.00000 0.10525 0.10501 2.96062 D27 3.04185 0.00022 0.00000 0.08801 0.08805 3.12990 D28 -1.24579 0.00027 0.00000 0.09344 0.09344 -1.15235 D29 0.85968 0.00044 0.00000 0.10456 0.10440 0.96407 D30 -1.88838 -0.00045 0.00000 -0.11540 -0.10965 -1.99803 D31 -1.67983 -0.00020 0.00000 -0.04872 -0.04648 -1.72631 D32 1.59772 -0.00022 0.00000 -0.07100 -0.06752 1.53020 D33 1.80627 0.00004 0.00000 -0.00432 -0.00435 1.80192 D34 0.43214 0.00064 0.00000 0.14345 0.14531 0.57744 D35 2.56767 0.00068 0.00000 0.15088 0.15153 2.71920 D36 -1.70119 0.00069 0.00000 0.15183 0.15119 -1.55000 D37 2.63938 0.00070 0.00000 0.14045 0.14227 2.78165 D38 -1.50828 0.00073 0.00000 0.14789 0.14849 -1.35978 D39 0.50605 0.00075 0.00000 0.14883 0.14816 0.65421 D40 -1.68838 0.00076 0.00000 0.15860 0.15935 -1.52902 D41 0.44715 0.00080 0.00000 0.16603 0.16557 0.61273 D42 2.46148 0.00082 0.00000 0.16697 0.16524 2.62672 D43 1.59138 0.00063 0.00000 0.15802 0.15543 1.74682 D44 -0.69959 0.00073 0.00000 0.15080 0.15262 -0.54697 D45 0.43768 -0.00071 0.00000 -0.13476 -0.13686 0.30082 D46 -1.40311 -0.00060 0.00000 -0.13033 -0.12783 -1.53094 D47 2.05762 -0.00032 0.00000 -0.06854 -0.06831 1.98931 D48 0.31697 -0.00034 0.00000 -0.11240 -0.10995 0.20703 D49 -1.05099 -0.00046 0.00000 -0.10096 -0.10043 -1.15142 D50 2.40974 -0.00017 0.00000 -0.03917 -0.04091 2.36883 D51 -1.52333 -0.00044 0.00000 -0.08223 -0.08490 -1.60822 D52 -1.99615 -0.00022 0.00000 -0.08924 -0.08539 -2.08154 D53 2.91907 -0.00033 0.00000 -0.07780 -0.07587 2.84320 D54 0.09661 -0.00005 0.00000 -0.01600 -0.01635 0.08026 D55 2.17057 -0.00055 0.00000 -0.12400 -0.12822 2.04235 D56 1.69775 -0.00032 0.00000 -0.13101 -0.12871 1.56904 D57 0.32979 -0.00044 0.00000 -0.11957 -0.11920 0.21059 D58 -2.49267 -0.00015 0.00000 -0.05777 -0.05967 -2.55235 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.233755 0.001800 NO RMS Displacement 0.062757 0.001200 NO Predicted change in Energy=-2.138569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173905 0.784244 1.233460 2 6 0 -0.362326 -0.606333 1.133672 3 1 0 -0.886453 1.355917 1.825896 4 1 0 -1.219069 -1.039346 1.648735 5 6 0 0.679293 1.463120 0.376221 6 1 0 0.734687 2.548798 0.414348 7 1 0 1.588445 0.985406 0.025890 8 6 0 0.322265 -1.392010 0.227501 9 1 0 0.031434 -2.430425 0.089666 10 1 0 1.336235 -1.161303 -0.079299 11 6 0 -0.210027 1.043844 -1.573326 12 1 0 -1.183668 1.476979 -1.363964 13 1 0 0.503508 1.729818 -2.021238 14 1 0 0.781757 -0.710724 -2.301350 15 6 0 -0.111904 -0.315143 -1.824954 16 1 0 -0.992424 -0.942499 -1.890132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406827 0.000000 3 H 1.088813 2.145765 0.000000 4 H 2.142499 1.089403 2.424727 0.000000 5 C 1.386967 2.437486 2.136495 3.389013 0.000000 6 H 2.147123 3.416975 2.458359 4.267980 1.087759 7 H 2.145826 2.750695 3.082600 3.823007 1.085127 8 C 2.448309 1.380978 3.401024 2.126027 2.881207 9 H 3.418263 2.138296 4.265372 2.435068 3.957465 10 H 2.790880 2.159722 3.860894 3.087160 2.743478 11 C 2.818997 3.173975 3.479893 3.967307 2.183442 12 H 2.871605 3.354546 3.205964 3.925494 2.549326 13 H 3.456307 4.020041 4.107583 4.909607 2.418644 14 H 3.955136 3.622044 4.907962 4.440098 3.450433 15 C 3.250599 2.983450 4.089141 3.717096 2.938262 16 H 3.661754 3.106996 4.370676 3.547440 3.703781 6 7 8 9 10 6 H 0.000000 7 H 1.823184 0.000000 8 C 3.966733 2.701104 0.000000 9 H 5.039111 3.754497 1.087146 0.000000 10 H 3.790831 2.164032 1.084198 1.828038 0.000000 11 C 2.666125 2.407366 3.075662 3.859325 3.079889 12 H 2.826885 3.139737 3.609943 4.342501 3.867920 13 H 2.579971 2.433510 3.851686 4.688964 3.580942 14 H 4.242843 2.990593 2.659017 3.039294 2.334090 15 C 3.732740 2.829883 2.358117 2.856699 2.420828 16 H 4.525781 3.748178 2.532753 2.679889 2.957979 11 12 13 14 15 11 C 0.000000 12 H 1.086008 0.000000 13 H 1.086424 1.828251 0.000000 14 H 2.142934 3.086686 2.472273 0.000000 15 C 1.385565 2.138431 2.144557 1.087230 0.000000 16 H 2.158256 2.483405 3.065335 1.835902 1.083115 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 -1.218095 -0.870137 0.237403 2 6 0 -1.412479 0.521138 0.313107 3 1 0 -1.702162 -1.495854 0.985515 4 1 0 -2.032077 0.902327 1.124028 5 6 0 -0.213336 -1.419786 -0.544917 6 1 0 -0.025523 -2.490704 -0.512044 7 1 0 0.059389 -0.951064 -1.484822 8 6 0 -0.666449 1.422826 -0.420035 9 1 0 -0.754355 2.486444 -0.212968 10 1 0 -0.287276 1.183610 -1.407198 11 6 0 1.579530 -0.537869 0.335578 12 1 0 1.433505 -0.928898 1.338168 13 1 0 2.181028 -1.168678 -0.312958 14 1 0 1.961544 1.248088 -0.785400 15 6 0 1.549098 0.832100 0.130521 16 1 0 1.456310 1.525089 0.957743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3605738 3.4555993 2.2599881 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1298699267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999226 0.004138 -0.004567 0.038845 Ang= 4.51 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542346780 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D+02 7.83D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D+01 5.65D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.89D-02 6.64D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.71D-05 1.40D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D-08 4.26D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.43D-11 8.70D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 69.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000048923 -0.000762540 -0.000191085 2 6 -0.000147500 0.000195059 0.000336685 3 1 0.000061486 0.000027453 0.000003748 4 1 -0.000077062 0.000070150 -0.000117107 5 6 -0.000127072 0.000186016 0.000759315 6 1 -0.000378547 0.000000871 0.000217773 7 1 -0.000202838 0.000562030 -0.000307174 8 6 0.000784075 -0.000025461 -0.001443090 9 1 0.000654297 -0.000179891 -0.000210041 10 1 -0.000435223 0.000616827 0.001213733 11 6 0.000692064 0.000618128 -0.000817374 12 1 0.000443141 0.000234026 -0.000390411 13 1 0.000716120 -0.000319419 0.000316622 14 1 -0.001000389 -0.000259400 -0.000825395 15 6 -0.000432261 -0.001473787 0.000816591 16 1 -0.000501367 0.000509939 0.000637209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473787 RMS 0.000571510 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000799072 RMS 0.000229000 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02434 0.00152 0.00457 0.00525 0.00666 Eigenvalues --- 0.00929 0.01331 0.01384 0.01561 0.01647 Eigenvalues --- 0.01734 0.01824 0.01922 0.02126 0.02296 Eigenvalues --- 0.02636 0.03631 0.04415 0.04508 0.04691 Eigenvalues --- 0.04901 0.05388 0.05426 0.06555 0.08335 Eigenvalues --- 0.12186 0.12495 0.15140 0.25794 0.30294 Eigenvalues --- 0.31972 0.32388 0.34080 0.34939 0.35384 Eigenvalues --- 0.35796 0.35978 0.36182 0.36992 0.43935 Eigenvalues --- 0.44883 0.497901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 D58 R9 D12 1 0.49784 0.44753 -0.20625 0.20557 -0.16523 A14 D6 A25 R16 D15 1 0.15819 0.15787 0.15542 0.14904 -0.14753 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04267 0.07641 -0.00017 -0.02434 2 R2 0.00163 0.00087 0.00205 0.00152 3 R3 -0.00077 -0.07520 -0.00004 0.00457 4 R4 0.00158 0.00018 0.00040 0.00525 5 R5 0.03933 -0.06654 0.00002 0.00666 6 R6 0.00373 -0.00109 -0.00009 0.00929 7 R7 -0.00152 -0.00803 -0.00007 0.01331 8 R8 -0.37708 0.49784 -0.00007 0.01384 9 R9 -0.12935 0.20557 0.00004 0.01561 10 R10 -0.10270 0.06983 0.00003 0.01647 11 R11 -0.11917 0.01437 -0.00002 0.01734 12 R12 0.00437 -0.00032 -0.00005 0.01824 13 R13 -0.01006 0.00033 0.00000 0.01922 14 R14 -0.39660 0.44753 -0.00021 0.02126 15 R15 -0.09462 0.05266 0.00001 0.02296 16 R16 -0.13731 0.14904 -0.00005 0.02636 17 R17 0.03142 -0.00290 -0.00007 0.03631 18 R18 -0.02848 -0.00253 0.00011 0.04415 19 R19 0.05448 -0.09381 -0.00004 0.04508 20 R20 -0.00940 -0.00086 -0.00005 0.04691 21 R21 0.00403 0.00119 -0.00006 0.04901 22 A1 -0.00285 -0.02279 -0.00006 0.05388 23 A2 0.01815 0.03400 0.00013 0.05426 24 A3 -0.01007 -0.00446 -0.00011 0.06555 25 A4 -0.02081 -0.01927 0.00027 0.08335 26 A5 0.05753 0.02439 -0.00010 0.12186 27 A6 -0.03321 -0.00133 -0.00004 0.12495 28 A7 -0.03583 0.01601 0.00008 0.15140 29 A8 0.02155 0.03401 0.00000 0.25794 30 A9 -0.04121 -0.01812 -0.00075 0.30294 31 A10 -0.02774 0.02007 0.00040 0.31972 32 A11 0.02812 -0.00348 0.00005 0.32388 33 A12 0.11186 -0.12668 -0.00058 0.34080 34 A13 -0.19645 0.05666 0.00036 0.34939 35 A14 -0.11614 0.15819 0.00011 0.35384 36 A15 -0.13807 0.13845 -0.00035 0.35796 37 A16 -0.09564 0.12012 0.00012 0.35978 38 A17 0.01488 -0.00901 0.00018 0.36182 39 A18 -0.05741 0.01482 0.00009 0.36992 40 A19 0.02498 0.01404 -0.00026 0.43935 41 A20 -0.03246 -0.00971 -0.00010 0.44883 42 A21 0.00024 0.01797 0.00041 0.49790 43 A22 0.02375 0.01257 0.000001000.00000 44 A23 0.11261 -0.12849 0.000001000.00000 45 A24 -0.08153 0.14056 0.000001000.00000 46 A25 -0.13458 0.15542 0.000001000.00000 47 A26 -0.01822 -0.06832 0.000001000.00000 48 A27 0.02692 -0.10345 0.000001000.00000 49 A28 0.02702 -0.00937 0.000001000.00000 50 A29 0.02662 0.01324 0.000001000.00000 51 A30 0.00781 0.00588 0.000001000.00000 52 A31 -0.00409 0.03012 0.000001000.00000 53 A32 -0.02084 0.04972 0.000001000.00000 54 A33 0.04320 -0.01301 0.000001000.00000 55 A34 0.07097 -0.05945 0.000001000.00000 56 A35 -0.07077 -0.06810 0.000001000.00000 57 A36 0.10356 0.00391 0.000001000.00000 58 A37 -0.06823 -0.09250 0.000001000.00000 59 A38 -0.01771 0.03537 0.000001000.00000 60 A39 -0.05815 0.01301 0.000001000.00000 61 A40 0.06271 0.00132 0.000001000.00000 62 D1 -0.00256 -0.00605 0.000001000.00000 63 D2 0.01148 0.01364 0.000001000.00000 64 D3 -0.02382 -0.03456 0.000001000.00000 65 D4 -0.00978 -0.01487 0.000001000.00000 66 D5 -0.04861 -0.00363 0.000001000.00000 67 D6 -0.14988 0.15787 0.000001000.00000 68 D7 -0.03643 0.00602 0.000001000.00000 69 D8 -0.07112 -0.02977 0.000001000.00000 70 D9 -0.17238 0.13173 0.000001000.00000 71 D10 -0.05894 -0.02012 0.000001000.00000 72 D11 0.10217 -0.02546 0.000001000.00000 73 D12 0.19587 -0.16523 0.000001000.00000 74 D13 0.07677 -0.00873 0.000001000.00000 75 D14 0.11785 -0.00776 0.000001000.00000 76 D15 0.21155 -0.14753 0.000001000.00000 77 D16 0.09245 0.00896 0.000001000.00000 78 D17 0.03223 -0.08568 0.000001000.00000 79 D18 0.02816 -0.10874 0.000001000.00000 80 D19 -0.06678 0.06556 0.000001000.00000 81 D20 -0.07085 0.04250 0.000001000.00000 82 D21 -0.01485 0.00684 0.000001000.00000 83 D22 -0.00433 -0.00172 0.000001000.00000 84 D23 -0.01138 0.01005 0.000001000.00000 85 D24 0.03186 -0.00126 0.000001000.00000 86 D25 0.04238 -0.00982 0.000001000.00000 87 D26 0.03532 0.00195 0.000001000.00000 88 D27 0.02906 0.01141 0.000001000.00000 89 D28 0.03958 0.00284 0.000001000.00000 90 D29 0.03252 0.01461 0.000001000.00000 91 D30 0.02497 0.09480 0.000001000.00000 92 D31 -0.02756 0.08997 0.000001000.00000 93 D32 0.12726 -0.03799 0.000001000.00000 94 D33 0.07473 -0.04281 0.000001000.00000 95 D34 -0.11294 -0.03016 0.000001000.00000 96 D35 -0.09033 -0.02029 0.000001000.00000 97 D36 -0.03312 -0.01945 0.000001000.00000 98 D37 -0.18430 -0.01200 0.000001000.00000 99 D38 -0.16170 -0.00213 0.000001000.00000 100 D39 -0.10449 -0.00130 0.000001000.00000 101 D40 -0.15874 -0.02479 0.000001000.00000 102 D41 -0.13614 -0.01492 0.000001000.00000 103 D42 -0.07892 -0.01409 0.000001000.00000 104 D43 -0.11318 -0.03484 0.000001000.00000 105 D44 -0.06786 0.00694 0.000001000.00000 106 D45 0.08402 -0.00694 0.000001000.00000 107 D46 -0.02509 0.05895 0.000001000.00000 108 D47 0.00195 -0.09450 0.000001000.00000 109 D48 0.06572 0.00314 0.000001000.00000 110 D49 -0.00316 0.04205 0.000001000.00000 111 D50 0.02388 -0.11140 0.000001000.00000 112 D51 0.09023 0.07009 0.000001000.00000 113 D52 0.05001 0.09707 0.000001000.00000 114 D53 -0.01888 0.13598 0.000001000.00000 115 D54 0.00816 -0.01746 0.000001000.00000 116 D55 0.12536 -0.11870 0.000001000.00000 117 D56 0.08513 -0.09171 0.000001000.00000 118 D57 0.01625 -0.05281 0.000001000.00000 119 D58 0.04329 -0.20625 0.000001000.00000 RFO step: Lambda0=1.244294412D-06 Lambda=-1.44944161D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05713391 RMS(Int)= 0.00312558 Iteration 2 RMS(Cart)= 0.00268526 RMS(Int)= 0.00127243 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00127242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65852 -0.00028 0.00000 0.00019 0.00097 2.65949 R2 2.05756 -0.00003 0.00000 0.00020 0.00020 2.05776 R3 2.62099 0.00001 0.00000 -0.00444 -0.00376 2.61723 R4 2.05867 -0.00002 0.00000 -0.00033 -0.00033 2.05834 R5 2.60967 0.00032 0.00000 0.00156 0.00172 2.61139 R6 2.05557 -0.00001 0.00000 -0.00052 -0.00052 2.05504 R7 2.05059 -0.00001 0.00000 -0.00109 -0.00044 2.05016 R8 4.12611 0.00024 0.00000 0.08049 0.08004 4.20614 R9 4.54926 0.00011 0.00000 0.02259 0.02155 4.57081 R10 5.93324 -0.00023 0.00000 -0.04219 -0.04341 5.88984 R11 4.59867 -0.00004 0.00000 -0.05034 -0.04841 4.55025 R12 2.05441 0.00002 0.00000 0.00008 0.00008 2.05449 R13 2.04884 -0.00080 0.00000 -0.00148 -0.00004 2.04880 R14 4.45620 -0.00037 0.00000 -0.07720 -0.07835 4.37785 R15 4.41079 0.00025 0.00000 0.03871 0.04103 4.45182 R16 4.57470 -0.00003 0.00000 0.01366 0.01115 4.58585 R17 2.05226 -0.00019 0.00000 -0.00220 -0.00099 2.05126 R18 2.05304 0.00017 0.00000 -0.00025 -0.00019 2.05285 R19 2.61834 0.00064 0.00000 0.00095 0.00043 2.61877 R20 2.05457 -0.00038 0.00000 -0.00169 -0.00095 2.05361 R21 2.04679 0.00008 0.00000 0.00092 0.00092 2.04771 A1 2.06000 0.00001 0.00000 -0.00037 -0.00044 2.05956 A2 2.12042 0.00007 0.00000 0.00413 0.00362 2.12403 A3 2.07359 -0.00007 0.00000 -0.00106 -0.00074 2.07286 A4 2.05407 -0.00010 0.00000 0.00204 0.00228 2.05635 A5 2.14421 0.00017 0.00000 -0.00742 -0.00838 2.13583 A6 2.06458 -0.00008 0.00000 0.00378 0.00419 2.06877 A7 2.09231 0.00005 0.00000 0.00292 0.00307 2.09538 A8 2.09376 -0.00002 0.00000 0.00514 0.00481 2.09858 A9 1.77963 -0.00007 0.00000 -0.00056 -0.00032 1.77930 A10 1.99111 -0.00002 0.00000 0.00440 0.00420 1.99531 A11 1.81697 0.00007 0.00000 0.00008 0.00017 1.81714 A12 1.53924 -0.00005 0.00000 -0.02626 -0.02660 1.51264 A13 2.82921 -0.00003 0.00000 -0.01062 -0.01241 2.81680 A14 1.12489 0.00006 0.00000 0.03002 0.03027 1.15517 A15 0.84231 0.00006 0.00000 0.01760 0.02050 0.86281 A16 1.33192 0.00019 0.00000 0.06787 0.06761 1.39952 A17 0.61995 0.00004 0.00000 0.00600 0.00643 0.62638 A18 2.08749 0.00011 0.00000 0.00493 0.00501 2.09250 A19 2.12732 -0.00009 0.00000 -0.01212 -0.01196 2.11536 A20 1.79266 -0.00011 0.00000 -0.00332 -0.00351 1.78915 A21 2.00156 -0.00005 0.00000 -0.00132 -0.00145 2.00011 A22 1.85104 -0.00007 0.00000 -0.01697 -0.01686 1.83417 A23 1.39867 0.00027 0.00000 0.04239 0.04170 1.44037 A24 1.65921 -0.00028 0.00000 -0.08167 -0.08327 1.57594 A25 1.28594 -0.00010 0.00000 -0.04419 -0.04362 1.24232 A26 1.68750 -0.00013 0.00000 -0.04478 -0.04194 1.64556 A27 1.55016 0.00003 0.00000 0.01010 0.01034 1.56050 A28 1.89827 0.00007 0.00000 0.00935 0.00512 1.90339 A29 1.61474 0.00023 0.00000 0.05180 0.04905 1.66379 A30 2.00036 0.00004 0.00000 0.00562 0.00535 2.00571 A31 2.08252 -0.00014 0.00000 0.00427 0.00440 2.08693 A32 2.09198 0.00013 0.00000 0.00243 0.00281 2.09479 A33 1.87851 0.00002 0.00000 0.01988 0.01678 1.89529 A34 1.63473 -0.00008 0.00000 -0.02221 -0.02347 1.61125 A35 1.50830 0.00019 0.00000 0.03589 0.03916 1.54746 A36 1.82785 -0.00014 0.00000 -0.04145 -0.04378 1.78408 A37 1.90418 0.00014 0.00000 0.06743 0.06740 1.97158 A38 2.08823 0.00003 0.00000 0.00352 0.00431 2.09254 A39 2.11936 -0.00006 0.00000 -0.01326 -0.01362 2.10574 A40 2.01651 -0.00001 0.00000 -0.00292 -0.00347 2.01304 D1 0.00919 0.00001 0.00000 -0.00219 -0.00227 0.00692 D2 2.93159 -0.00003 0.00000 -0.01019 -0.01155 2.92004 D3 -2.87211 -0.00004 0.00000 -0.01385 -0.01305 -2.88516 D4 0.05029 -0.00008 0.00000 -0.02184 -0.02234 0.02796 D5 3.04096 0.00004 0.00000 -0.00933 -0.01061 3.03035 D6 -0.60711 0.00007 0.00000 0.01962 0.01836 -0.58874 D7 1.04874 -0.00003 0.00000 -0.01045 -0.01209 1.03665 D8 0.16164 -0.00003 0.00000 -0.02118 -0.02153 0.14011 D9 2.79675 0.00001 0.00000 0.00777 0.00744 2.80420 D10 -1.83059 -0.00010 0.00000 -0.02229 -0.02301 -1.85360 D11 -2.98075 -0.00004 0.00000 -0.01941 -0.01752 -2.99827 D12 0.56590 0.00008 0.00000 0.00545 0.00626 0.57216 D13 -0.93840 -0.00016 0.00000 -0.04082 -0.03887 -0.97727 D14 -0.05959 -0.00009 0.00000 -0.02767 -0.02711 -0.08670 D15 -2.79613 0.00003 0.00000 -0.00281 -0.00333 -2.79946 D16 1.98276 -0.00021 0.00000 -0.04908 -0.04847 1.93429 D17 1.78848 0.00001 0.00000 0.03221 0.03189 1.82037 D18 2.22704 -0.00015 0.00000 -0.04044 -0.04195 2.18509 D19 -1.83191 0.00006 0.00000 0.05914 0.05897 -1.77294 D20 -1.39335 -0.00009 0.00000 -0.01350 -0.01487 -1.40822 D21 1.03075 0.00029 0.00000 0.10426 0.10462 1.13537 D22 3.03169 0.00033 0.00000 0.10974 0.10987 3.14156 D23 -1.13508 0.00049 0.00000 0.11793 0.11792 -1.01715 D24 -1.15673 0.00023 0.00000 0.10121 0.10126 -1.05548 D25 0.84420 0.00027 0.00000 0.10669 0.10651 0.95071 D26 2.96062 0.00043 0.00000 0.11488 0.11456 3.07518 D27 3.12990 0.00026 0.00000 0.10352 0.10370 -3.04958 D28 -1.15235 0.00029 0.00000 0.10900 0.10896 -1.04340 D29 0.96407 0.00045 0.00000 0.11719 0.11701 1.08108 D30 -1.99803 -0.00012 0.00000 -0.07198 -0.06852 -2.06655 D31 -1.72631 -0.00004 0.00000 -0.02256 -0.02139 -1.74770 D32 1.53020 -0.00005 0.00000 -0.04976 -0.04748 1.48272 D33 1.80192 0.00004 0.00000 -0.00035 -0.00035 1.80157 D34 0.57744 0.00036 0.00000 0.12995 0.13080 0.70824 D35 2.71920 0.00036 0.00000 0.13004 0.13014 2.84934 D36 -1.55000 0.00036 0.00000 0.12946 0.12866 -1.42134 D37 2.78165 0.00040 0.00000 0.12555 0.12664 2.90829 D38 -1.35978 0.00040 0.00000 0.12564 0.12598 -1.23380 D39 0.65421 0.00040 0.00000 0.12506 0.12450 0.77871 D40 -1.52902 0.00041 0.00000 0.13543 0.13583 -1.39320 D41 0.61273 0.00041 0.00000 0.13552 0.13517 0.74790 D42 2.62672 0.00041 0.00000 0.13493 0.13369 2.76041 D43 1.74682 0.00032 0.00000 0.12862 0.12669 1.87351 D44 -0.54697 0.00041 0.00000 0.12964 0.13116 -0.41581 D45 0.30082 -0.00049 0.00000 -0.13206 -0.13321 0.16760 D46 -1.53094 -0.00042 0.00000 -0.11946 -0.11730 -1.64824 D47 1.98931 -0.00027 0.00000 -0.07993 -0.07935 1.90996 D48 0.20703 -0.00018 0.00000 -0.09463 -0.09374 0.11328 D49 -1.15142 -0.00030 0.00000 -0.08863 -0.08873 -1.24015 D50 2.36883 -0.00016 0.00000 -0.04910 -0.05078 2.31805 D51 -1.60822 -0.00030 0.00000 -0.08402 -0.08593 -1.69415 D52 -2.08154 -0.00010 0.00000 -0.07742 -0.07503 -2.15656 D53 2.84320 -0.00022 0.00000 -0.07141 -0.07001 2.77319 D54 0.08026 -0.00007 0.00000 -0.03189 -0.03206 0.04820 D55 2.04235 -0.00036 0.00000 -0.11251 -0.11581 1.92654 D56 1.56904 -0.00016 0.00000 -0.10590 -0.10491 1.46413 D57 0.21059 -0.00028 0.00000 -0.09990 -0.09989 0.11070 D58 -2.55235 -0.00014 0.00000 -0.06037 -0.06194 -2.61429 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.214152 0.001800 NO RMS Displacement 0.057043 0.001200 NO Predicted change in Energy=-1.071627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193393 0.774841 1.239170 2 6 0 -0.351254 -0.618790 1.123061 3 1 0 -0.925908 1.325096 1.827715 4 1 0 -1.203415 -1.077263 1.623100 5 6 0 0.663715 1.481549 0.412071 6 1 0 0.688806 2.567923 0.454266 7 1 0 1.584504 1.026556 0.062602 8 6 0 0.357795 -1.369828 0.205015 9 1 0 0.110700 -2.418047 0.056148 10 1 0 1.367611 -1.099045 -0.082015 11 6 0 -0.169061 1.035733 -1.603343 12 1 0 -1.107849 1.548305 -1.418359 13 1 0 0.608220 1.650593 -2.048176 14 1 0 0.668433 -0.807613 -2.312712 15 6 0 -0.166106 -0.335910 -1.800839 16 1 0 -1.094950 -0.893757 -1.816577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407341 0.000000 3 H 1.088919 2.146034 0.000000 4 H 2.144256 1.089227 2.426975 0.000000 5 C 1.384978 2.438666 2.134344 3.391207 0.000000 6 H 2.146973 3.418209 2.457291 4.270135 1.087483 7 H 2.146763 2.752979 3.083329 3.825402 1.084896 8 C 2.443949 1.381888 3.397597 2.129304 2.875206 9 H 3.418559 2.142202 4.268973 2.445392 3.954662 10 H 2.773753 2.153450 3.844965 3.085136 2.720120 11 C 2.854564 3.194357 3.525437 3.993066 2.225795 12 H 2.914951 3.424552 3.258822 4.019106 2.548210 13 H 3.495164 4.015898 4.181152 4.919501 2.466672 14 H 3.982809 3.588864 4.922754 4.366594 3.558753 15 C 3.236690 2.943381 4.062345 3.653625 2.981397 16 H 3.596471 3.044693 4.269982 3.446275 3.701601 6 7 8 9 10 6 H 0.000000 7 H 1.825236 0.000000 8 C 3.959491 2.695877 0.000000 9 H 5.035137 3.746656 1.087190 0.000000 10 H 3.767628 2.141526 1.084176 1.827206 0.000000 11 C 2.705050 2.418770 3.055235 3.841975 3.038598 12 H 2.788246 3.116767 3.646773 4.403520 3.862924 13 H 2.666496 2.407891 3.776576 4.607552 3.464531 14 H 4.364724 3.137751 2.598371 2.918229 2.355800 15 C 3.774734 2.897130 2.316658 2.803626 2.426730 16 H 4.507964 3.794521 2.534550 2.698917 3.019115 11 12 13 14 15 11 C 0.000000 12 H 1.085482 0.000000 13 H 1.086322 1.830854 0.000000 14 H 2.145349 3.083082 2.473132 0.000000 15 C 1.385791 2.140896 2.146381 1.086725 0.000000 16 H 2.150737 2.474350 3.070528 1.833873 1.083602 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 -1.268178 -0.794903 0.264979 2 6 0 -1.371789 0.607969 0.307689 3 1 0 -1.780294 -1.369101 1.035549 4 1 0 -1.954605 1.050316 1.114578 5 6 0 -0.323900 -1.431204 -0.523452 6 1 0 -0.197494 -2.509373 -0.458708 7 1 0 -0.029239 -1.003141 -1.475784 8 6 0 -0.565657 1.432961 -0.453331 9 1 0 -0.585539 2.508045 -0.292768 10 1 0 -0.218839 1.129580 -1.434716 11 6 0 1.580427 -0.611827 0.286685 12 1 0 1.456742 -1.069557 1.263137 13 1 0 2.131233 -1.210691 -0.433085 14 1 0 2.014698 1.245800 -0.694719 15 6 0 1.564029 0.769085 0.171659 16 1 0 1.473739 1.395636 1.051134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3459932 3.4593516 2.2587726 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0476140007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999630 0.003286 -0.002442 0.026908 Ang= 3.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543428248 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.17D+02 6.93D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 5.86D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.79D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.29D-05 1.46D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.29D-08 3.74D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.28D-11 7.24D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.97D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 69.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000070297 -0.000397396 -0.000120312 2 6 0.000006188 0.000231435 0.000098667 3 1 0.000028827 0.000017879 0.000015021 4 1 -0.000012053 0.000014670 -0.000023462 5 6 -0.000107531 -0.000137601 0.000366431 6 1 -0.000227276 -0.000000602 0.000164290 7 1 -0.000273740 0.000480055 -0.000140291 8 6 0.000356957 -0.000015427 -0.000739605 9 1 0.000310906 -0.000072024 -0.000054988 10 1 -0.000288552 0.000274287 0.000517615 11 6 0.000338413 0.000325250 -0.000367514 12 1 0.000505118 0.000076521 -0.000242728 13 1 0.000313052 -0.000258102 0.000172047 14 1 -0.000498853 -0.000037362 -0.000350387 15 6 -0.000330225 -0.000717374 0.000346381 16 1 -0.000191527 0.000215792 0.000358835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739605 RMS 0.000296353 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000424301 RMS 0.000123831 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02432 0.00135 0.00471 0.00530 0.00626 Eigenvalues --- 0.00957 0.01346 0.01376 0.01574 0.01647 Eigenvalues --- 0.01751 0.01829 0.01903 0.02045 0.02283 Eigenvalues --- 0.02635 0.03635 0.04370 0.04548 0.04664 Eigenvalues --- 0.05001 0.05307 0.05426 0.06555 0.08378 Eigenvalues --- 0.12204 0.12432 0.15112 0.26101 0.30473 Eigenvalues --- 0.32088 0.32728 0.33966 0.34896 0.35388 Eigenvalues --- 0.35749 0.36041 0.36162 0.36843 0.44168 Eigenvalues --- 0.44881 0.497711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R9 D58 D12 1 0.48820 0.46714 0.20230 -0.18939 -0.16607 R16 A25 D6 D53 A14 1 0.16561 0.15696 0.15557 0.15553 0.15477 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04198 0.07664 -0.00007 -0.02432 2 R2 0.00169 0.00074 -0.00107 0.00135 3 R3 0.00782 -0.07284 -0.00002 0.00471 4 R4 0.00167 0.00033 0.00009 0.00530 5 R5 0.02957 -0.06863 -0.00002 0.00626 6 R6 0.00373 -0.00079 -0.00001 0.00957 7 R7 -0.02537 -0.00599 -0.00014 0.01346 8 R8 -0.39135 0.48820 0.00000 0.01376 9 R9 -0.12296 0.20230 -0.00005 0.01574 10 R10 -0.09604 0.05403 -0.00002 0.01647 11 R11 -0.13993 0.02244 0.00000 0.01751 12 R12 0.00431 -0.00046 -0.00004 0.01829 13 R13 -0.01998 -0.00136 -0.00003 0.01903 14 R14 -0.37692 0.46714 -0.00018 0.02045 15 R15 -0.15034 0.04355 0.00000 0.02283 16 R16 -0.10691 0.16561 -0.00003 0.02635 17 R17 0.02540 -0.00178 0.00000 0.03635 18 R18 -0.02039 -0.00181 0.00004 0.04370 19 R19 0.05712 -0.09436 -0.00001 0.04548 20 R20 -0.00641 -0.00114 -0.00010 0.04664 21 R21 0.00394 0.00075 0.00000 0.05001 22 A1 -0.00578 -0.02236 -0.00006 0.05307 23 A2 0.02478 0.03233 0.00003 0.05426 24 A3 -0.01444 -0.00395 -0.00008 0.06555 25 A4 -0.01404 -0.02005 0.00008 0.08378 26 A5 0.04620 0.02699 -0.00003 0.12204 27 A6 -0.02727 -0.00252 -0.00005 0.12432 28 A7 -0.03888 0.01508 0.00014 0.15112 29 A8 0.02662 0.03045 -0.00019 0.26101 30 A9 -0.05865 -0.01694 -0.00042 0.30473 31 A10 -0.02488 0.01722 0.00018 0.32088 32 A11 0.02932 -0.00086 0.00002 0.32728 33 A12 0.12583 -0.12311 -0.00027 0.33966 34 A13 -0.19555 0.06247 -0.00028 0.34896 35 A14 -0.12480 0.15477 -0.00005 0.35388 36 A15 -0.14423 0.13514 -0.00020 0.35749 37 A16 -0.10968 0.12261 0.00004 0.36041 38 A17 0.01465 -0.00692 0.00009 0.36162 39 A18 -0.04938 0.01474 0.00006 0.36843 40 A19 0.00808 0.01931 -0.00026 0.44168 41 A20 -0.03546 -0.01199 -0.00013 0.44881 42 A21 0.00405 0.01887 0.00010 0.49771 43 A22 0.02108 0.00891 0.000001000.00000 44 A23 0.12245 -0.13034 0.000001000.00000 45 A24 -0.07881 0.13823 0.000001000.00000 46 A25 -0.13709 0.15696 0.000001000.00000 47 A26 -0.00808 -0.07293 0.000001000.00000 48 A27 0.00584 -0.09564 0.000001000.00000 49 A28 0.03774 -0.00650 0.000001000.00000 50 A29 0.03024 0.01660 0.000001000.00000 51 A30 0.00916 0.00413 0.000001000.00000 52 A31 0.00939 0.02754 0.000001000.00000 53 A32 -0.03526 0.04637 0.000001000.00000 54 A33 0.03200 -0.01467 0.000001000.00000 55 A34 0.02945 -0.07003 0.000001000.00000 56 A35 -0.07319 -0.06403 0.000001000.00000 57 A36 0.08900 0.00345 0.000001000.00000 58 A37 -0.07086 -0.08941 0.000001000.00000 59 A38 -0.00723 0.03798 0.000001000.00000 60 A39 -0.05841 0.01706 0.000001000.00000 61 A40 0.07415 0.00295 0.000001000.00000 62 D1 -0.00369 -0.00468 0.000001000.00000 63 D2 0.01714 0.01702 0.000001000.00000 64 D3 -0.02234 -0.03141 0.000001000.00000 65 D4 -0.00151 -0.00971 0.000001000.00000 66 D5 -0.04861 0.00126 0.000001000.00000 67 D6 -0.14388 0.15557 0.000001000.00000 68 D7 -0.02348 0.00728 0.000001000.00000 69 D8 -0.06865 -0.02318 0.000001000.00000 70 D9 -0.16392 0.13112 0.000001000.00000 71 D10 -0.04352 -0.01716 0.000001000.00000 72 D11 0.08458 -0.01817 0.000001000.00000 73 D12 0.18476 -0.16607 0.000001000.00000 74 D13 0.05896 -0.00810 0.000001000.00000 75 D14 0.10729 0.00152 0.000001000.00000 76 D15 0.20747 -0.14638 0.000001000.00000 77 D16 0.08167 0.01160 0.000001000.00000 78 D17 0.02391 -0.08769 0.000001000.00000 79 D18 0.01619 -0.10415 0.000001000.00000 80 D19 -0.07089 0.05745 0.000001000.00000 81 D20 -0.07861 0.04099 0.000001000.00000 82 D21 -0.02773 0.01090 0.000001000.00000 83 D22 -0.01828 0.00589 0.000001000.00000 84 D23 -0.04632 0.01629 0.000001000.00000 85 D24 0.02994 0.00217 0.000001000.00000 86 D25 0.03939 -0.00285 0.000001000.00000 87 D26 0.01135 0.00755 0.000001000.00000 88 D27 0.02278 0.01516 0.000001000.00000 89 D28 0.03223 0.01014 0.000001000.00000 90 D29 0.00419 0.02054 0.000001000.00000 91 D30 0.00942 0.09845 0.000001000.00000 92 D31 -0.03079 0.09165 0.000001000.00000 93 D32 0.11711 -0.04118 0.000001000.00000 94 D33 0.07689 -0.04798 0.000001000.00000 95 D34 -0.12194 -0.02391 0.000001000.00000 96 D35 -0.10882 -0.01628 0.000001000.00000 97 D36 -0.03728 -0.01502 0.000001000.00000 98 D37 -0.18575 -0.00889 0.000001000.00000 99 D38 -0.17263 -0.00126 0.000001000.00000 100 D39 -0.10109 0.00000 0.000001000.00000 101 D40 -0.15308 -0.02045 0.000001000.00000 102 D41 -0.13995 -0.01283 0.000001000.00000 103 D42 -0.06841 -0.01157 0.000001000.00000 104 D43 -0.11523 -0.02995 0.000001000.00000 105 D44 -0.06136 0.00464 0.000001000.00000 106 D45 0.10223 -0.00581 0.000001000.00000 107 D46 0.04720 0.07327 0.000001000.00000 108 D47 0.00633 -0.08759 0.000001000.00000 109 D48 0.07579 0.00074 0.000001000.00000 110 D49 0.05883 0.05517 0.000001000.00000 111 D50 0.01796 -0.10568 0.000001000.00000 112 D51 0.08122 0.07645 0.000001000.00000 113 D52 0.04315 0.10110 0.000001000.00000 114 D53 0.02619 0.15553 0.000001000.00000 115 D54 -0.01468 -0.00532 0.000001000.00000 116 D55 0.11789 -0.10762 0.000001000.00000 117 D56 0.07982 -0.08297 0.000001000.00000 118 D57 0.06286 -0.02854 0.000001000.00000 119 D58 0.02199 -0.18939 0.000001000.00000 RFO step: Lambda0=2.091265293D-07 Lambda=-5.97479265D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04591368 RMS(Int)= 0.00197804 Iteration 2 RMS(Cart)= 0.00171774 RMS(Int)= 0.00079733 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00079733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65949 -0.00023 0.00000 -0.00022 0.00025 2.65974 R2 2.05776 0.00000 0.00000 0.00021 0.00021 2.05797 R3 2.61723 -0.00011 0.00000 -0.00298 -0.00265 2.61458 R4 2.05834 -0.00001 0.00000 -0.00017 -0.00017 2.05817 R5 2.61139 0.00012 0.00000 0.00131 0.00148 2.61287 R6 2.05504 0.00000 0.00000 -0.00024 -0.00024 2.05481 R7 2.05016 -0.00012 0.00000 -0.00130 -0.00062 2.04953 R8 4.20614 0.00016 0.00000 0.05937 0.05881 4.26495 R9 4.57081 0.00006 0.00000 0.01099 0.01020 4.58101 R10 5.88984 -0.00026 0.00000 -0.04795 -0.04889 5.84095 R11 4.55025 0.00001 0.00000 -0.03874 -0.03727 4.51298 R12 2.05449 0.00001 0.00000 0.00011 0.00011 2.05460 R13 2.04880 -0.00042 0.00000 -0.00063 0.00002 2.04882 R14 4.37785 -0.00017 0.00000 -0.05658 -0.05703 4.32082 R15 4.45182 0.00010 0.00000 0.02635 0.02764 4.47945 R16 4.58585 -0.00005 0.00000 0.00031 -0.00104 4.58482 R17 2.05126 -0.00024 0.00000 -0.00204 -0.00113 2.05013 R18 2.05285 0.00002 0.00000 -0.00018 -0.00009 2.05276 R19 2.61877 0.00031 0.00000 0.00051 0.00017 2.61894 R20 2.05361 -0.00021 0.00000 -0.00086 -0.00048 2.05313 R21 2.04771 0.00005 0.00000 0.00076 0.00076 2.04847 A1 2.05956 0.00001 0.00000 -0.00087 -0.00087 2.05869 A2 2.12403 0.00002 0.00000 0.00379 0.00340 2.12743 A3 2.07286 -0.00002 0.00000 -0.00108 -0.00087 2.07199 A4 2.05635 -0.00006 0.00000 0.00108 0.00118 2.05753 A5 2.13583 0.00012 0.00000 -0.00409 -0.00463 2.13121 A6 2.06877 -0.00006 0.00000 0.00179 0.00205 2.07082 A7 2.09538 0.00000 0.00000 0.00013 0.00025 2.09563 A8 2.09858 0.00001 0.00000 0.00483 0.00478 2.10336 A9 1.77930 0.00000 0.00000 0.00308 0.00317 1.78247 A10 1.99531 -0.00002 0.00000 0.00216 0.00202 1.99733 A11 1.81714 0.00005 0.00000 0.00258 0.00253 1.81967 A12 1.51264 -0.00002 0.00000 -0.02208 -0.02228 1.49036 A13 2.81680 -0.00003 0.00000 -0.01625 -0.01742 2.79938 A14 1.15517 0.00006 0.00000 0.02587 0.02606 1.18122 A15 0.86281 0.00007 0.00000 0.01829 0.02031 0.88311 A16 1.39952 0.00012 0.00000 0.05755 0.05705 1.45657 A17 0.62638 0.00000 0.00000 0.00655 0.00691 0.63329 A18 2.09250 0.00006 0.00000 0.00212 0.00219 2.09469 A19 2.11536 -0.00007 0.00000 -0.00711 -0.00690 2.10846 A20 1.78915 -0.00004 0.00000 -0.00252 -0.00262 1.78652 A21 2.00011 -0.00002 0.00000 -0.00106 -0.00126 1.99885 A22 1.83417 -0.00002 0.00000 -0.00867 -0.00853 1.82565 A23 1.44037 0.00012 0.00000 0.02642 0.02594 1.46631 A24 1.57594 -0.00011 0.00000 -0.05898 -0.05964 1.51630 A25 1.24232 -0.00003 0.00000 -0.02795 -0.02757 1.21474 A26 1.64556 -0.00006 0.00000 -0.03515 -0.03318 1.61238 A27 1.56050 0.00004 0.00000 0.01349 0.01347 1.57397 A28 1.90339 0.00002 0.00000 0.00392 0.00121 1.90460 A29 1.66379 0.00014 0.00000 0.04243 0.04068 1.70446 A30 2.00571 0.00001 0.00000 0.00320 0.00310 2.00882 A31 2.08693 -0.00006 0.00000 0.00514 0.00514 2.09206 A32 2.09479 0.00005 0.00000 -0.00025 0.00006 2.09485 A33 1.89529 -0.00004 0.00000 0.00971 0.00752 1.90281 A34 1.61125 -0.00003 0.00000 -0.01863 -0.01912 1.59213 A35 1.54746 0.00011 0.00000 0.02954 0.03147 1.57893 A36 1.78408 -0.00010 0.00000 -0.03618 -0.03763 1.74645 A37 1.97158 0.00006 0.00000 0.04832 0.04828 2.01987 A38 2.09254 -0.00001 0.00000 0.00105 0.00149 2.09403 A39 2.10574 -0.00001 0.00000 -0.00729 -0.00735 2.09839 A40 2.01304 0.00000 0.00000 -0.00215 -0.00242 2.01062 D1 0.00692 -0.00002 0.00000 -0.00473 -0.00475 0.00217 D2 2.92004 -0.00003 0.00000 -0.01060 -0.01138 2.90865 D3 -2.88516 -0.00005 0.00000 -0.01297 -0.01233 -2.89750 D4 0.02796 -0.00006 0.00000 -0.01884 -0.01897 0.00899 D5 3.03035 0.00003 0.00000 -0.00871 -0.00968 3.02067 D6 -0.58874 0.00000 0.00000 0.00885 0.00804 -0.58071 D7 1.03665 -0.00003 0.00000 -0.01425 -0.01530 1.02135 D8 0.14011 -0.00001 0.00000 -0.01704 -0.01733 0.12278 D9 2.80420 -0.00004 0.00000 0.00052 0.00039 2.80459 D10 -1.85360 -0.00006 0.00000 -0.02259 -0.02295 -1.87655 D11 -2.99827 -0.00004 0.00000 -0.01284 -0.01173 -3.01000 D12 0.57216 0.00004 0.00000 0.00378 0.00438 0.57654 D13 -0.97727 -0.00007 0.00000 -0.02460 -0.02333 -1.00061 D14 -0.08670 -0.00005 0.00000 -0.01884 -0.01853 -0.10523 D15 -2.79946 0.00003 0.00000 -0.00223 -0.00242 -2.80188 D16 1.93429 -0.00008 0.00000 -0.03060 -0.03013 1.90416 D17 1.82037 0.00006 0.00000 0.03222 0.03169 1.85206 D18 2.18509 -0.00007 0.00000 -0.03331 -0.03453 2.15055 D19 -1.77294 0.00003 0.00000 0.04825 0.04795 -1.72499 D20 -1.40822 -0.00009 0.00000 -0.01728 -0.01828 -1.42650 D21 1.13537 0.00017 0.00000 0.09058 0.09084 1.22621 D22 3.14156 0.00018 0.00000 0.09401 0.09403 -3.04760 D23 -1.01715 0.00026 0.00000 0.09993 0.09981 -0.91735 D24 -1.05548 0.00015 0.00000 0.08788 0.08798 -0.96750 D25 0.95071 0.00017 0.00000 0.09132 0.09116 1.04186 D26 3.07518 0.00024 0.00000 0.09723 0.09694 -3.11106 D27 -3.04958 0.00018 0.00000 0.09104 0.09127 -2.95831 D28 -1.04340 0.00019 0.00000 0.09447 0.09446 -0.94894 D29 1.08108 0.00026 0.00000 0.10039 0.10024 1.18132 D30 -2.06655 -0.00004 0.00000 -0.04680 -0.04496 -2.11150 D31 -1.74770 -0.00002 0.00000 -0.01286 -0.01229 -1.75998 D32 1.48272 0.00001 0.00000 -0.03184 -0.03057 1.45215 D33 1.80157 0.00003 0.00000 0.00210 0.00210 1.80367 D34 0.70824 0.00016 0.00000 0.10260 0.10297 0.81122 D35 2.84934 0.00012 0.00000 0.09837 0.09840 2.94774 D36 -1.42134 0.00013 0.00000 0.09734 0.09683 -1.32451 D37 2.90829 0.00019 0.00000 0.09967 0.10022 3.00851 D38 -1.23380 0.00016 0.00000 0.09545 0.09564 -1.13816 D39 0.77871 0.00017 0.00000 0.09442 0.09407 0.87278 D40 -1.39320 0.00020 0.00000 0.10506 0.10519 -1.28801 D41 0.74790 0.00017 0.00000 0.10083 0.10061 0.84851 D42 2.76041 0.00018 0.00000 0.09980 0.09904 2.85945 D43 1.87351 0.00014 0.00000 0.09593 0.09481 1.96831 D44 -0.41581 0.00018 0.00000 0.10061 0.10161 -0.31419 D45 0.16760 -0.00028 0.00000 -0.10961 -0.10998 0.05763 D46 -1.64824 -0.00021 0.00000 -0.09335 -0.09181 -1.74005 D47 1.90996 -0.00016 0.00000 -0.06968 -0.06909 1.84087 D48 0.11328 -0.00012 0.00000 -0.07486 -0.07464 0.03865 D49 -1.24015 -0.00018 0.00000 -0.07037 -0.07057 -1.31072 D50 2.31805 -0.00013 0.00000 -0.04670 -0.04784 2.27021 D51 -1.69415 -0.00019 0.00000 -0.07054 -0.07157 -1.76572 D52 -2.15656 -0.00007 0.00000 -0.05878 -0.05748 -2.21404 D53 2.77319 -0.00012 0.00000 -0.05428 -0.05341 2.71978 D54 0.04820 -0.00008 0.00000 -0.03061 -0.03068 0.01752 D55 1.92654 -0.00019 0.00000 -0.09038 -0.09237 1.83417 D56 1.46413 -0.00008 0.00000 -0.07862 -0.07827 1.38586 D57 0.11070 -0.00013 0.00000 -0.07412 -0.07421 0.03649 D58 -2.61429 -0.00008 0.00000 -0.05045 -0.05148 -2.66577 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.174094 0.001800 NO RMS Displacement 0.045825 0.001200 NO Predicted change in Energy=-3.890503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208026 0.766299 1.244490 2 6 0 -0.339875 -0.629096 1.116138 3 1 0 -0.954963 1.297718 1.832426 4 1 0 -1.184084 -1.108574 1.609729 5 6 0 0.646364 1.497058 0.438084 6 1 0 0.643234 2.583422 0.484425 7 1 0 1.578367 1.065492 0.089649 8 6 0 0.382552 -1.353073 0.185689 9 1 0 0.167184 -2.407431 0.030612 10 1 0 1.386182 -1.052895 -0.093741 11 6 0 -0.132618 1.026508 -1.627208 12 1 0 -1.037781 1.602498 -1.466321 13 1 0 0.692559 1.578580 -2.067994 14 1 0 0.576306 -0.878909 -2.314719 15 6 0 -0.207988 -0.348679 -1.781657 16 1 0 -1.169565 -0.848575 -1.758475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407475 0.000000 3 H 1.089032 2.145696 0.000000 4 H 2.145050 1.089137 2.427412 0.000000 5 C 1.383575 2.439867 2.132644 3.393023 0.000000 6 H 2.145758 3.418455 2.454460 4.270390 1.087357 7 H 2.148109 2.757709 3.083660 3.829927 1.084567 8 C 2.441634 1.382670 3.395199 2.131201 2.873420 9 H 3.418602 2.144283 4.270114 2.450829 3.954829 10 H 2.764386 2.150043 3.836204 3.084020 2.707846 11 C 2.884448 3.210907 3.566353 4.017701 2.256914 12 H 2.955709 3.483702 3.313832 4.102853 2.544449 13 H 3.527521 4.009794 4.243405 4.926280 2.507829 14 H 3.998731 3.559855 4.927606 4.307321 3.637038 15 C 3.225018 2.914316 4.041063 3.609945 3.010633 16 H 3.542622 2.999992 4.188937 3.378256 3.691133 6 7 8 9 10 6 H 0.000000 7 H 1.826042 0.000000 8 C 3.956411 2.699751 0.000000 9 H 5.034002 3.749149 1.087246 0.000000 10 H 3.756202 2.134979 1.084187 1.826523 0.000000 11 C 2.735859 2.424167 3.035523 3.824942 2.997030 12 H 2.755619 3.090898 3.671769 4.446603 3.848466 13 H 2.743535 2.388166 3.710766 4.535245 3.362061 14 H 4.452799 3.250508 2.552335 2.829194 2.370424 15 C 3.802226 2.948343 2.286481 2.768308 2.426182 16 H 4.482794 3.824963 2.538378 2.723557 3.056948 11 12 13 14 15 11 C 0.000000 12 H 1.084883 0.000000 13 H 1.086275 1.832119 0.000000 14 H 2.146126 3.079356 2.472578 0.000000 15 C 1.385883 2.143615 2.146463 1.086469 0.000000 16 H 2.146724 2.471938 3.074799 1.832592 1.084004 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 -1.304926 -0.734689 0.282608 2 6 0 -1.339544 0.672285 0.297226 3 1 0 -1.839914 -1.266694 1.067941 4 1 0 -1.898289 1.159866 1.094903 5 6 0 -0.406496 -1.435677 -0.502068 6 1 0 -0.328010 -2.516085 -0.407710 7 1 0 -0.094991 -1.045549 -1.464902 8 6 0 -0.486818 1.436517 -0.477748 9 1 0 -0.457121 2.515942 -0.351007 10 1 0 -0.158805 1.088429 -1.450735 11 6 0 1.578504 -0.666540 0.247510 12 1 0 1.470275 -1.180170 1.196952 13 1 0 2.092817 -1.230503 -0.525421 14 1 0 2.054243 1.240148 -0.615085 15 6 0 1.573027 0.718761 0.207717 16 1 0 1.477312 1.290669 1.123591 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3414548 3.4589551 2.2568680 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0008455866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.002511 -0.000874 0.020473 Ang= 2.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543838196 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 6.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 6.44D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.83D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.20D-05 1.67D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.18D-08 4.38D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.21D-11 7.48D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.96D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 69.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000034493 -0.000328649 -0.000011609 2 6 0.000034047 0.000219607 0.000020136 3 1 0.000019477 -0.000000979 0.000018736 4 1 0.000004307 -0.000000988 -0.000013696 5 6 0.000013245 -0.000060418 0.000030949 6 1 -0.000070689 -0.000006328 0.000095531 7 1 -0.000232106 0.000249184 0.000004440 8 6 0.000119245 0.000051367 -0.000286100 9 1 0.000097304 -0.000029758 0.000016856 10 1 -0.000168734 0.000047813 0.000160410 11 6 0.000067120 0.000215351 -0.000090882 12 1 0.000342272 -0.000056028 -0.000079496 13 1 0.000066131 -0.000103663 0.000028133 14 1 -0.000193370 0.000044703 -0.000117363 15 6 -0.000075646 -0.000312702 0.000076683 16 1 -0.000057096 0.000071488 0.000147271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342272 RMS 0.000133472 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227165 RMS 0.000057879 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02416 0.00129 0.00487 0.00526 0.00620 Eigenvalues --- 0.00982 0.01310 0.01391 0.01586 0.01639 Eigenvalues --- 0.01758 0.01830 0.01904 0.02012 0.02288 Eigenvalues --- 0.02643 0.03643 0.04336 0.04573 0.04675 Eigenvalues --- 0.05085 0.05249 0.05440 0.06539 0.08474 Eigenvalues --- 0.12232 0.12403 0.15103 0.26373 0.30587 Eigenvalues --- 0.32135 0.32984 0.33835 0.34901 0.35384 Eigenvalues --- 0.35741 0.36065 0.36154 0.36737 0.44330 Eigenvalues --- 0.44914 0.498201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R8 R14 R9 R16 D58 1 0.47979 0.47953 0.19742 0.17703 -0.17515 D53 D12 A25 D6 A14 1 0.17088 -0.16548 0.15763 0.15445 0.15238 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.03991 0.07695 -0.00004 -0.02416 2 R2 0.00154 0.00065 -0.00037 0.00129 3 R3 0.01134 -0.07092 -0.00002 0.00487 4 R4 0.00154 0.00048 0.00002 0.00526 5 R5 0.02309 -0.06980 0.00001 0.00620 6 R6 0.00348 -0.00058 -0.00001 0.00982 7 R7 -0.02114 -0.00432 -0.00011 0.01310 8 R8 -0.36477 0.47979 -0.00002 0.01391 9 R9 -0.11276 0.19742 -0.00001 0.01586 10 R10 -0.09089 0.03940 -0.00003 0.01639 11 R11 -0.12404 0.02959 0.00001 0.01758 12 R12 0.00401 -0.00061 -0.00002 0.01830 13 R13 -0.02008 -0.00247 -0.00004 0.01904 14 R14 -0.34326 0.47953 -0.00012 0.02012 15 R15 -0.15826 0.03652 -0.00002 0.02288 16 R16 -0.08377 0.17703 0.00001 0.02643 17 R17 0.02539 -0.00084 0.00002 0.03643 18 R18 -0.01685 -0.00140 0.00002 0.04336 19 R19 0.05464 -0.09468 -0.00001 0.04573 20 R20 -0.00269 -0.00133 -0.00006 0.04675 21 R21 0.00364 0.00043 -0.00002 0.05085 22 A1 -0.00647 -0.02193 -0.00003 0.05249 23 A2 0.02615 0.03092 0.00001 0.05440 24 A3 -0.01568 -0.00362 -0.00001 0.06539 25 A4 -0.01091 -0.02082 0.00003 0.08474 26 A5 0.03838 0.02887 -0.00003 0.12232 27 A6 -0.02243 -0.00325 -0.00003 0.12403 28 A7 -0.03820 0.01479 0.00008 0.15103 29 A8 0.02811 0.02787 -0.00020 0.26373 30 A9 -0.05383 -0.01588 -0.00022 0.30587 31 A10 -0.02270 0.01556 0.00009 0.32135 32 A11 0.02701 0.00107 -0.00002 0.32984 33 A12 0.11652 -0.12114 -0.00011 0.33835 34 A13 -0.18427 0.06831 -0.00021 0.34901 35 A14 -0.11431 0.15238 -0.00001 0.35384 36 A15 -0.13542 0.13324 -0.00016 0.35741 37 A16 -0.10486 0.12506 0.00001 0.36065 38 A17 0.01539 -0.00482 0.00008 0.36154 39 A18 -0.04173 0.01471 0.00005 0.36737 40 A19 0.03967 0.02276 -0.00006 0.44330 41 A20 -0.03018 -0.01357 -0.00012 0.44914 42 A21 -0.03439 0.01961 -0.00003 0.49820 43 A22 0.01091 0.00629 0.000001000.00000 44 A23 0.12015 -0.13106 0.000001000.00000 45 A24 -0.03998 0.13530 0.000001000.00000 46 A25 -0.13060 0.15763 0.000001000.00000 47 A26 -0.01145 -0.07632 0.000001000.00000 48 A27 0.00754 -0.08878 0.000001000.00000 49 A28 0.03979 -0.00532 0.000001000.00000 50 A29 0.03118 0.01804 0.000001000.00000 51 A30 0.01029 0.00325 0.000001000.00000 52 A31 0.00892 0.02533 0.000001000.00000 53 A32 -0.03502 0.04411 0.000001000.00000 54 A33 0.02994 -0.01538 0.000001000.00000 55 A34 0.04624 -0.07838 0.000001000.00000 56 A35 -0.06396 -0.06035 0.000001000.00000 57 A36 0.09686 0.00344 0.000001000.00000 58 A37 -0.06718 -0.08635 0.000001000.00000 59 A38 -0.06496 0.04021 0.000001000.00000 60 A39 -0.05597 0.01921 0.000001000.00000 61 A40 0.12470 0.00398 0.000001000.00000 62 D1 -0.00173 -0.00389 0.000001000.00000 63 D2 0.01965 0.01890 0.000001000.00000 64 D3 -0.01833 -0.02854 0.000001000.00000 65 D4 0.00305 -0.00575 0.000001000.00000 66 D5 -0.04610 0.00515 0.000001000.00000 67 D6 -0.13385 0.15445 0.000001000.00000 68 D7 -0.02143 0.00805 0.000001000.00000 69 D8 -0.06411 -0.01729 0.000001000.00000 70 D9 -0.15186 0.13201 0.000001000.00000 71 D10 -0.03945 -0.01439 0.000001000.00000 72 D11 0.07896 -0.01253 0.000001000.00000 73 D12 0.18222 -0.16548 0.000001000.00000 74 D13 0.04898 -0.00708 0.000001000.00000 75 D14 0.10207 0.00820 0.000001000.00000 76 D15 0.20532 -0.14475 0.000001000.00000 77 D16 0.07209 0.01365 0.000001000.00000 78 D17 0.02588 -0.08963 0.000001000.00000 79 D18 0.01133 -0.10124 0.000001000.00000 80 D19 -0.06206 0.05134 0.000001000.00000 81 D20 -0.07661 0.03973 0.000001000.00000 82 D21 -0.03353 0.01446 0.000001000.00000 83 D22 -0.02314 0.01175 0.000001000.00000 84 D23 -0.04911 0.02177 0.000001000.00000 85 D24 0.02251 0.00477 0.000001000.00000 86 D25 0.03290 0.00205 0.000001000.00000 87 D26 0.00692 0.01207 0.000001000.00000 88 D27 0.01702 0.01804 0.000001000.00000 89 D28 0.02742 0.01532 0.000001000.00000 90 D29 0.00144 0.02534 0.000001000.00000 91 D30 0.02383 0.10121 0.000001000.00000 92 D31 -0.03568 0.09257 0.000001000.00000 93 D32 0.12484 -0.04263 0.000001000.00000 94 D33 0.06533 -0.05127 0.000001000.00000 95 D34 -0.11686 -0.01913 0.000001000.00000 96 D35 -0.16056 -0.01230 0.000001000.00000 97 D36 -0.03668 -0.01146 0.000001000.00000 98 D37 -0.17353 -0.00612 0.000001000.00000 99 D38 -0.21723 0.00071 0.000001000.00000 100 D39 -0.09335 0.00154 0.000001000.00000 101 D40 -0.18041 -0.01710 0.000001000.00000 102 D41 -0.22411 -0.01028 0.000001000.00000 103 D42 -0.10023 -0.00944 0.000001000.00000 104 D43 -0.14121 -0.02592 0.000001000.00000 105 D44 -0.10201 0.00278 0.000001000.00000 106 D45 0.09309 -0.00500 0.000001000.00000 107 D46 0.04669 0.08396 0.000001000.00000 108 D47 0.00628 -0.08170 0.000001000.00000 109 D48 0.06251 -0.00122 0.000001000.00000 110 D49 0.05972 0.06466 0.000001000.00000 111 D50 0.01931 -0.10099 0.000001000.00000 112 D51 0.07584 0.08192 0.000001000.00000 113 D52 0.03222 0.10500 0.000001000.00000 114 D53 0.02943 0.17088 0.000001000.00000 115 D54 -0.01098 0.00522 0.000001000.00000 116 D55 0.11224 -0.09845 0.000001000.00000 117 D56 0.06863 -0.07537 0.000001000.00000 118 D57 0.06584 -0.00949 0.000001000.00000 119 D58 0.02543 -0.17515 0.000001000.00000 RFO step: Lambda0=6.797926394D-08 Lambda=-1.03138546D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02248346 RMS(Int)= 0.00047340 Iteration 2 RMS(Cart)= 0.00041140 RMS(Int)= 0.00019055 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65974 -0.00023 0.00000 -0.00051 -0.00041 2.65934 R2 2.05797 0.00000 0.00000 0.00011 0.00011 2.05808 R3 2.61458 -0.00001 0.00000 -0.00104 -0.00098 2.61360 R4 2.05817 -0.00001 0.00000 -0.00008 -0.00008 2.05809 R5 2.61287 0.00001 0.00000 0.00066 0.00071 2.61358 R6 2.05481 0.00000 0.00000 -0.00009 -0.00009 2.05472 R7 2.04953 -0.00014 0.00000 -0.00099 -0.00079 2.04875 R8 4.26495 0.00007 0.00000 0.02813 0.02795 4.29290 R9 4.58101 0.00002 0.00000 0.00217 0.00196 4.58297 R10 5.84095 -0.00018 0.00000 -0.03120 -0.03144 5.80951 R11 4.51298 0.00004 0.00000 -0.01507 -0.01468 4.49830 R12 2.05460 0.00001 0.00000 0.00010 0.00010 2.05470 R13 2.04882 -0.00020 0.00000 -0.00032 -0.00021 2.04861 R14 4.32082 -0.00005 0.00000 -0.02589 -0.02596 4.29486 R15 4.47945 0.00004 0.00000 0.01553 0.01580 4.49525 R16 4.58482 -0.00004 0.00000 -0.00243 -0.00272 4.58210 R17 2.05013 -0.00020 0.00000 -0.00129 -0.00105 2.04908 R18 2.05276 -0.00001 0.00000 -0.00001 0.00001 2.05278 R19 2.61894 0.00015 0.00000 0.00019 0.00011 2.61905 R20 2.05313 -0.00010 0.00000 -0.00036 -0.00028 2.05285 R21 2.04847 0.00002 0.00000 0.00034 0.00034 2.04881 A1 2.05869 -0.00001 0.00000 -0.00068 -0.00067 2.05802 A2 2.12743 0.00002 0.00000 0.00230 0.00219 2.12962 A3 2.07199 -0.00001 0.00000 -0.00079 -0.00073 2.07125 A4 2.05753 -0.00003 0.00000 0.00037 0.00038 2.05791 A5 2.13121 0.00006 0.00000 -0.00131 -0.00143 2.12978 A6 2.07082 -0.00004 0.00000 0.00036 0.00042 2.07125 A7 2.09563 0.00000 0.00000 -0.00059 -0.00056 2.09506 A8 2.10336 -0.00001 0.00000 0.00241 0.00242 2.10578 A9 1.78247 0.00000 0.00000 0.00225 0.00226 1.78473 A10 1.99733 -0.00001 0.00000 0.00082 0.00079 1.99812 A11 1.81967 0.00002 0.00000 0.00319 0.00317 1.82283 A12 1.49036 0.00000 0.00000 -0.01190 -0.01195 1.47841 A13 2.79938 -0.00002 0.00000 -0.01007 -0.01035 2.78903 A14 1.18122 0.00004 0.00000 0.01405 0.01410 1.19532 A15 0.88311 0.00005 0.00000 0.01132 0.01182 0.89493 A16 1.45657 0.00005 0.00000 0.02936 0.02918 1.48576 A17 0.63329 -0.00001 0.00000 0.00425 0.00435 0.63764 A18 2.09469 0.00001 0.00000 0.00015 0.00017 2.09486 A19 2.10846 -0.00003 0.00000 -0.00250 -0.00245 2.10601 A20 1.78652 0.00000 0.00000 -0.00129 -0.00130 1.78522 A21 1.99885 0.00000 0.00000 -0.00061 -0.00067 1.99818 A22 1.82565 0.00000 0.00000 -0.00227 -0.00224 1.82341 A23 1.46631 0.00004 0.00000 0.01087 0.01076 1.47707 A24 1.51630 -0.00002 0.00000 -0.02709 -0.02720 1.48911 A25 1.21474 0.00000 0.00000 -0.01162 -0.01153 1.20321 A26 1.61238 0.00000 0.00000 -0.01771 -0.01722 1.59516 A27 1.57397 0.00002 0.00000 0.00956 0.00952 1.58349 A28 1.90460 -0.00001 0.00000 0.00023 -0.00041 1.90419 A29 1.70446 0.00005 0.00000 0.02066 0.02024 1.72470 A30 2.00882 0.00000 0.00000 0.00113 0.00113 2.00994 A31 2.09206 -0.00003 0.00000 0.00296 0.00294 2.09500 A32 2.09485 0.00003 0.00000 -0.00063 -0.00054 2.09431 A33 1.90281 -0.00003 0.00000 0.00234 0.00179 1.90460 A34 1.59213 0.00001 0.00000 -0.00759 -0.00766 1.58447 A35 1.57893 0.00004 0.00000 0.01358 0.01402 1.59295 A36 1.74645 -0.00003 0.00000 -0.01855 -0.01890 1.72755 A37 2.01987 0.00001 0.00000 0.02058 0.02057 2.04043 A38 2.09403 0.00000 0.00000 0.00015 0.00025 2.09428 A39 2.09839 -0.00001 0.00000 -0.00296 -0.00294 2.09545 A40 2.01062 0.00001 0.00000 -0.00070 -0.00077 2.00985 D1 0.00217 -0.00001 0.00000 -0.00224 -0.00223 -0.00006 D2 2.90865 -0.00001 0.00000 -0.00501 -0.00519 2.90347 D3 -2.89750 -0.00002 0.00000 -0.00606 -0.00589 -2.90338 D4 0.00899 -0.00002 0.00000 -0.00884 -0.00884 0.00014 D5 3.02067 0.00002 0.00000 -0.00428 -0.00454 3.01614 D6 -0.58071 -0.00003 0.00000 0.00253 0.00234 -0.57837 D7 1.02135 -0.00002 0.00000 -0.00966 -0.00991 1.01144 D8 0.12278 0.00001 0.00000 -0.00816 -0.00823 0.11455 D9 2.80459 -0.00004 0.00000 -0.00134 -0.00136 2.80323 D10 -1.87655 -0.00003 0.00000 -0.01353 -0.01360 -1.89015 D11 -3.01000 -0.00003 0.00000 -0.00587 -0.00561 -3.01561 D12 0.57654 0.00002 0.00000 0.00195 0.00210 0.57864 D13 -1.00061 -0.00002 0.00000 -0.00961 -0.00931 -1.00992 D14 -0.10523 -0.00003 0.00000 -0.00867 -0.00860 -0.11383 D15 -2.80188 0.00002 0.00000 -0.00086 -0.00088 -2.80276 D16 1.90416 -0.00002 0.00000 -0.01241 -0.01230 1.89186 D17 1.85206 0.00003 0.00000 0.01617 0.01599 1.86805 D18 2.15055 -0.00002 0.00000 -0.01795 -0.01826 2.13229 D19 -1.72499 -0.00001 0.00000 0.02224 0.02214 -1.70286 D20 -1.42650 -0.00006 0.00000 -0.01188 -0.01212 -1.43862 D21 1.22621 0.00007 0.00000 0.04622 0.04629 1.27251 D22 -3.04760 0.00008 0.00000 0.04739 0.04739 -3.00022 D23 -0.91735 0.00011 0.00000 0.05070 0.05065 -0.86669 D24 -0.96750 0.00006 0.00000 0.04441 0.04444 -0.92306 D25 1.04186 0.00006 0.00000 0.04558 0.04553 1.08740 D26 -3.11106 0.00010 0.00000 0.04889 0.04880 -3.06227 D27 -2.95831 0.00007 0.00000 0.04636 0.04645 -2.91186 D28 -0.94894 0.00007 0.00000 0.04754 0.04754 -0.90140 D29 1.18132 0.00011 0.00000 0.05084 0.05081 1.23212 D30 -2.11150 -0.00002 0.00000 -0.01940 -0.01900 -2.13050 D31 -1.75998 -0.00002 0.00000 -0.00486 -0.00476 -1.76474 D32 1.45215 0.00003 0.00000 -0.01221 -0.01192 1.44023 D33 1.80367 0.00002 0.00000 0.00233 0.00232 1.80599 D34 0.81122 0.00003 0.00000 0.04924 0.04930 0.86052 D35 2.94774 0.00002 0.00000 0.04677 0.04678 2.99452 D36 -1.32451 0.00003 0.00000 0.04630 0.04619 -1.27833 D37 3.00851 0.00005 0.00000 0.04775 0.04785 3.05636 D38 -1.13816 0.00004 0.00000 0.04529 0.04533 -1.09283 D39 0.87278 0.00005 0.00000 0.04481 0.04474 0.91751 D40 -1.28801 0.00005 0.00000 0.04971 0.04973 -1.23828 D41 0.84851 0.00004 0.00000 0.04725 0.04720 0.89571 D42 2.85945 0.00005 0.00000 0.04677 0.04661 2.90606 D43 1.96831 0.00003 0.00000 0.04417 0.04393 2.01224 D44 -0.31419 0.00006 0.00000 0.04924 0.04948 -0.26471 D45 0.05763 -0.00009 0.00000 -0.05428 -0.05430 0.00333 D46 -1.74005 -0.00007 0.00000 -0.04642 -0.04603 -1.78608 D47 1.84087 -0.00006 0.00000 -0.03712 -0.03695 1.80393 D48 0.03865 -0.00005 0.00000 -0.03653 -0.03654 0.00211 D49 -1.31072 -0.00008 0.00000 -0.03647 -0.03655 -1.34726 D50 2.27021 -0.00007 0.00000 -0.02718 -0.02747 2.24274 D51 -1.76572 -0.00007 0.00000 -0.03363 -0.03384 -1.79956 D52 -2.21404 -0.00002 0.00000 -0.02582 -0.02555 -2.23959 D53 2.71978 -0.00005 0.00000 -0.02577 -0.02556 2.69422 D54 0.01752 -0.00004 0.00000 -0.01647 -0.01648 0.00104 D55 1.83417 -0.00006 0.00000 -0.04248 -0.04293 1.79124 D56 1.38586 -0.00001 0.00000 -0.03468 -0.03465 1.35121 D57 0.03649 -0.00004 0.00000 -0.03462 -0.03466 0.00184 D58 -2.66577 -0.00003 0.00000 -0.02533 -0.02558 -2.69135 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.086143 0.001800 NO RMS Displacement 0.022465 0.001200 NO Predicted change in Energy=-5.525511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.214879 0.761777 1.247219 2 6 0 -0.333811 -0.634001 1.112907 3 1 0 -0.968080 1.283373 1.836069 4 1 0 -1.173203 -1.123760 1.604519 5 6 0 0.636334 1.505272 0.450038 6 1 0 0.618457 2.591306 0.499548 7 1 0 1.573857 1.086739 0.101811 8 6 0 0.393482 -1.345310 0.175942 9 1 0 0.192392 -2.402286 0.019139 10 1 0 1.393514 -1.032143 -0.101702 11 6 0 -0.113443 1.020986 -1.638969 12 1 0 -1.000084 1.627151 -1.489993 13 1 0 0.733062 1.540985 -2.078333 14 1 0 0.530721 -0.911355 -2.315209 15 6 0 -0.227408 -0.353783 -1.772578 16 1 0 -1.203064 -0.824606 -1.729281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407260 0.000000 3 H 1.089091 2.145130 0.000000 4 H 2.145063 1.089093 2.426928 0.000000 5 C 1.383057 2.440710 2.131775 3.393974 0.000000 6 H 2.144910 3.418426 2.452362 4.269980 1.087309 7 H 2.148753 2.760881 3.083465 3.832855 1.084150 8 C 2.440810 1.383048 3.394090 2.131764 2.874009 9 H 3.418383 2.144772 4.269896 2.452122 3.956231 10 H 2.761280 2.148824 3.833236 3.083442 2.704850 11 C 2.899579 3.218752 3.588194 4.030290 2.271706 12 H 2.976197 3.511668 3.343934 4.144090 2.540952 13 H 3.544722 4.006594 4.275838 4.929311 2.530473 14 H 4.005769 3.546312 4.929133 4.279339 3.673940 15 C 3.219287 2.901012 4.031279 3.590568 3.023601 16 H 3.514637 2.978249 4.148555 3.347328 3.682546 6 7 8 9 10 6 H 0.000000 7 H 1.826118 0.000000 8 C 3.956297 2.704375 0.000000 9 H 5.034708 3.753475 1.087300 0.000000 10 H 3.753878 2.136259 1.084077 1.826085 0.000000 11 C 2.752242 2.425205 3.024935 3.815973 2.974802 12 H 2.739990 3.074258 3.681425 4.464957 3.837774 13 H 2.785996 2.380400 3.678012 4.499011 3.311232 14 H 4.494351 3.304921 2.532387 2.790435 2.378784 15 C 3.814655 2.972036 2.272743 2.753697 2.424744 16 H 4.466998 3.836330 2.539678 2.737398 3.071531 11 12 13 14 15 11 C 0.000000 12 H 1.084326 0.000000 13 H 1.086283 1.832312 0.000000 14 H 2.146204 3.077070 2.472049 0.000000 15 C 1.385940 2.144990 2.146191 1.086322 0.000000 16 H 2.145143 2.471754 3.076759 1.832170 1.084183 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 -1.321950 -0.705243 0.289548 2 6 0 -1.323776 0.702015 0.290302 3 1 0 -1.868888 -1.216264 1.080645 4 1 0 -1.872119 1.210662 1.081960 5 6 0 -0.444984 -1.436971 -0.490422 6 1 0 -0.390417 -2.517347 -0.380651 7 1 0 -0.125000 -1.066916 -1.457919 8 6 0 -0.448920 1.437035 -0.488924 9 1 0 -0.397071 2.517355 -0.377385 10 1 0 -0.128149 1.069341 -1.456979 11 6 0 1.576955 -0.691651 0.228540 12 1 0 1.474002 -1.232790 1.162527 13 1 0 2.076298 -1.235940 -0.567963 14 1 0 2.074075 1.236103 -0.573227 15 6 0 1.576515 0.694287 0.226126 16 1 0 1.474226 1.238960 1.157964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408247 3.4576721 2.2554646 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9799606247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.001201 -0.000035 0.009663 Ang= 1.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19627039. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543896266 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.39D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.96D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000008944 -0.000061683 0.000003585 2 6 0.000008665 0.000061442 -0.000006672 3 1 0.000006901 -0.000002204 0.000005150 4 1 0.000001905 -0.000004018 -0.000005508 5 6 0.000023417 0.000000365 -0.000048586 6 1 -0.000001745 -0.000003414 0.000023223 7 1 -0.000067827 0.000040540 0.000017298 8 6 0.000015777 0.000007351 -0.000006535 9 1 0.000007390 -0.000006413 0.000005910 10 1 -0.000033895 -0.000009190 0.000017047 11 6 -0.000024034 0.000052509 0.000014655 12 1 0.000080432 -0.000028604 0.000007225 13 1 -0.000004358 -0.000008350 -0.000006815 14 1 -0.000022553 0.000025933 -0.000008975 15 6 0.000008008 -0.000072107 -0.000022580 16 1 -0.000007025 0.000007845 0.000011577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080432 RMS 0.000028222 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047676 RMS 0.000011351 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02410 0.00128 0.00491 0.00520 0.00619 Eigenvalues --- 0.00992 0.01283 0.01397 0.01591 0.01636 Eigenvalues --- 0.01757 0.01831 0.01908 0.02007 0.02293 Eigenvalues --- 0.02647 0.03642 0.04321 0.04576 0.04680 Eigenvalues --- 0.05114 0.05235 0.05444 0.06528 0.08502 Eigenvalues --- 0.12249 0.12403 0.15100 0.26549 0.30661 Eigenvalues --- 0.32167 0.33115 0.33785 0.34929 0.35383 Eigenvalues --- 0.35757 0.36067 0.36155 0.36695 0.44376 Eigenvalues --- 0.44930 0.498611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 R9 R16 D53 1 0.48452 0.47557 0.19418 0.18167 0.17816 D58 D12 A25 D6 A14 1 -0.16788 -0.16494 0.15793 0.15413 0.15150 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04049 0.07694 -0.00001 -0.02410 2 R2 0.00156 0.00060 -0.00002 0.00128 3 R3 0.01209 -0.07010 0.00001 0.00491 4 R4 0.00156 0.00055 0.00000 0.00520 5 R5 0.02142 -0.07024 0.00001 0.00619 6 R6 0.00348 -0.00047 0.00000 0.00992 7 R7 -0.02086 -0.00346 -0.00003 0.01283 8 R8 -0.36836 0.47557 0.00000 0.01397 9 R9 -0.11288 0.19418 0.00001 0.01591 10 R10 -0.09259 0.03122 0.00000 0.01636 11 R11 -0.12417 0.03382 0.00001 0.01757 12 R12 0.00400 -0.00069 0.00000 0.01831 13 R13 -0.02034 -0.00292 -0.00001 0.01908 14 R14 -0.34243 0.48452 0.00003 0.02007 15 R15 -0.16300 0.03332 -0.00001 0.02293 16 R16 -0.08190 0.18167 0.00000 0.02647 17 R17 0.02616 -0.00032 0.00000 0.03642 18 R18 -0.01600 -0.00129 0.00001 0.04321 19 R19 0.05485 -0.09472 0.00000 0.04576 20 R20 -0.00333 -0.00143 -0.00002 0.04680 21 R21 0.00362 0.00032 -0.00001 0.05114 22 A1 -0.00693 -0.02169 0.00000 0.05235 23 A2 0.02714 0.03023 0.00000 0.05444 24 A3 -0.01631 -0.00348 0.00000 0.06528 25 A4 -0.01020 -0.02120 0.00001 0.08502 26 A5 0.03740 0.02972 -0.00001 0.12249 27 A6 -0.02193 -0.00354 -0.00001 0.12403 28 A7 -0.03896 0.01473 0.00002 0.15100 29 A8 0.02983 0.02667 -0.00006 0.26549 30 A9 -0.05494 -0.01518 -0.00004 0.30661 31 A10 -0.02284 0.01491 0.00002 0.32167 32 A11 0.02712 0.00219 -0.00001 0.33115 33 A12 0.11748 -0.12058 -0.00002 0.33785 34 A13 -0.18430 0.07141 0.00004 0.34929 35 A14 -0.11485 0.15150 0.00000 0.35383 36 A15 -0.13729 0.13268 -0.00004 0.35757 37 A16 -0.10749 0.12660 -0.00001 0.36067 38 A17 0.01639 -0.00362 0.00002 0.36155 39 A18 -0.04136 0.01470 0.00001 0.36695 40 A19 0.03791 0.02422 0.00000 0.44376 41 A20 -0.03179 -0.01412 -0.00004 0.44930 42 A21 -0.03389 0.02001 0.00000 0.49861 43 A22 0.01159 0.00527 0.000001000.00000 44 A23 0.12138 -0.13138 0.000001000.00000 45 A24 -0.03775 0.13381 0.000001000.00000 46 A25 -0.13100 0.15793 0.000001000.00000 47 A26 -0.01337 -0.07798 0.000001000.00000 48 A27 0.00748 -0.08492 0.000001000.00000 49 A28 0.04164 -0.00519 0.000001000.00000 50 A29 0.03229 0.01831 0.000001000.00000 51 A30 0.01133 0.00294 0.000001000.00000 52 A31 0.00931 0.02418 0.000001000.00000 53 A32 -0.03591 0.04315 0.000001000.00000 54 A33 0.03163 -0.01557 0.000001000.00000 55 A34 0.04550 -0.08214 0.000001000.00000 56 A35 -0.06497 -0.05866 0.000001000.00000 57 A36 0.09692 0.00351 0.000001000.00000 58 A37 -0.06669 -0.08488 0.000001000.00000 59 A38 -0.06535 0.04128 0.000001000.00000 60 A39 -0.05684 0.02001 0.000001000.00000 61 A40 0.12614 0.00440 0.000001000.00000 62 D1 -0.00180 -0.00349 0.000001000.00000 63 D2 0.02040 0.01980 0.000001000.00000 64 D3 -0.01824 -0.02716 0.000001000.00000 65 D4 0.00396 -0.00388 0.000001000.00000 66 D5 -0.04504 0.00734 0.000001000.00000 67 D6 -0.13216 0.15413 0.000001000.00000 68 D7 -0.01895 0.00832 0.000001000.00000 69 D8 -0.06289 -0.01417 0.000001000.00000 70 D9 -0.15000 0.13262 0.000001000.00000 71 D10 -0.03680 -0.01319 0.000001000.00000 72 D11 0.07609 -0.01009 0.000001000.00000 73 D12 0.17969 -0.16494 0.000001000.00000 74 D13 0.04620 -0.00638 0.000001000.00000 75 D14 0.10007 0.01110 0.000001000.00000 76 D15 0.20368 -0.14375 0.000001000.00000 77 D16 0.07019 0.01481 0.000001000.00000 78 D17 0.02660 -0.09044 0.000001000.00000 79 D18 0.00875 -0.09995 0.000001000.00000 80 D19 -0.06090 0.04843 0.000001000.00000 81 D20 -0.07874 0.03893 0.000001000.00000 82 D21 -0.03774 0.01632 0.000001000.00000 83 D22 -0.02650 0.01448 0.000001000.00000 84 D23 -0.05257 0.02458 0.000001000.00000 85 D24 0.01995 0.00592 0.000001000.00000 86 D25 0.03119 0.00408 0.000001000.00000 87 D26 0.00512 0.01418 0.000001000.00000 88 D27 0.01492 0.01951 0.000001000.00000 89 D28 0.02616 0.01767 0.000001000.00000 90 D29 0.00009 0.02777 0.000001000.00000 91 D30 0.01963 0.10246 0.000001000.00000 92 D31 -0.03493 0.09288 0.000001000.00000 93 D32 0.12099 -0.04295 0.000001000.00000 94 D33 0.06643 -0.05253 0.000001000.00000 95 D34 -0.11775 -0.01691 0.000001000.00000 96 D35 -0.16212 -0.01021 0.000001000.00000 97 D36 -0.03616 -0.00985 0.000001000.00000 98 D37 -0.17427 -0.00463 0.000001000.00000 99 D38 -0.21864 0.00206 0.000001000.00000 100 D39 -0.09268 0.00243 0.000001000.00000 101 D40 -0.17992 -0.01553 0.000001000.00000 102 D41 -0.22429 -0.00883 0.000001000.00000 103 D42 -0.09833 -0.00846 0.000001000.00000 104 D43 -0.14069 -0.02395 0.000001000.00000 105 D44 -0.10228 0.00177 0.000001000.00000 106 D45 0.09106 -0.00463 0.000001000.00000 107 D46 0.04455 0.08863 0.000001000.00000 108 D47 0.00291 -0.07897 0.000001000.00000 109 D48 0.05973 -0.00226 0.000001000.00000 110 D49 0.05881 0.06864 0.000001000.00000 111 D50 0.01717 -0.09896 0.000001000.00000 112 D51 0.07512 0.08489 0.000001000.00000 113 D52 0.02954 0.10726 0.000001000.00000 114 D53 0.02862 0.17816 0.000001000.00000 115 D54 -0.01303 0.01056 0.000001000.00000 116 D55 0.11090 -0.09355 0.000001000.00000 117 D56 0.06532 -0.07118 0.000001000.00000 118 D57 0.06440 -0.00028 0.000001000.00000 119 D58 0.02275 -0.16788 0.000001000.00000 RFO step: Lambda0=2.006744297D-09 Lambda=-5.62653461D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141400 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65934 -0.00004 0.00000 -0.00013 -0.00013 2.65920 R2 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 R3 2.61360 0.00000 0.00000 -0.00002 -0.00002 2.61358 R4 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R5 2.61358 -0.00001 0.00000 0.00001 0.00001 2.61359 R6 2.05472 0.00000 0.00000 0.00000 0.00000 2.05471 R7 2.04875 -0.00005 0.00000 -0.00023 -0.00023 2.04852 R8 4.29290 0.00000 0.00000 0.00123 0.00123 4.29413 R9 4.58297 0.00000 0.00000 -0.00062 -0.00062 4.58235 R10 5.80951 -0.00005 0.00000 -0.00366 -0.00366 5.80584 R11 4.49830 0.00001 0.00000 -0.00098 -0.00097 4.49733 R12 2.05470 0.00000 0.00000 0.00001 0.00001 2.05471 R13 2.04861 -0.00004 0.00000 -0.00009 -0.00009 2.04852 R14 4.29486 0.00000 0.00000 -0.00088 -0.00088 4.29398 R15 4.49525 0.00001 0.00000 0.00206 0.00206 4.49732 R16 4.58210 -0.00001 0.00000 0.00020 0.00020 4.58230 R17 2.04908 -0.00005 0.00000 -0.00026 -0.00025 2.04882 R18 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R19 2.61905 0.00004 0.00000 0.00006 0.00006 2.61911 R20 2.05285 -0.00002 0.00000 -0.00007 -0.00007 2.05278 R21 2.04881 0.00000 0.00000 0.00001 0.00001 2.04882 A1 2.05802 0.00000 0.00000 -0.00009 -0.00009 2.05793 A2 2.12962 0.00001 0.00000 0.00025 0.00025 2.12987 A3 2.07125 0.00000 0.00000 -0.00011 -0.00011 2.07115 A4 2.05791 0.00000 0.00000 0.00001 0.00001 2.05793 A5 2.12978 0.00001 0.00000 0.00008 0.00008 2.12986 A6 2.07125 -0.00001 0.00000 -0.00009 -0.00009 2.07115 A7 2.09506 0.00000 0.00000 -0.00021 -0.00021 2.09485 A8 2.10578 0.00000 0.00000 0.00015 0.00015 2.10593 A9 1.78473 0.00000 0.00000 0.00027 0.00027 1.78500 A10 1.99812 0.00000 0.00000 0.00004 0.00004 1.99816 A11 1.82283 0.00001 0.00000 0.00061 0.00061 1.82344 A12 1.47841 0.00001 0.00000 -0.00086 -0.00086 1.47756 A13 2.78903 0.00000 0.00000 -0.00071 -0.00071 2.78832 A14 1.19532 0.00000 0.00000 0.00100 0.00100 1.19633 A15 0.89493 0.00001 0.00000 0.00071 0.00071 0.89564 A16 1.48576 0.00000 0.00000 0.00201 0.00200 1.48776 A17 0.63764 0.00000 0.00000 0.00046 0.00046 0.63810 A18 2.09486 0.00000 0.00000 -0.00001 -0.00001 2.09485 A19 2.10601 -0.00001 0.00000 -0.00010 -0.00010 2.10591 A20 1.78522 0.00000 0.00000 -0.00021 -0.00021 1.78501 A21 1.99818 0.00000 0.00000 -0.00002 -0.00002 1.99816 A22 1.82341 0.00000 0.00000 0.00003 0.00003 1.82344 A23 1.47707 0.00000 0.00000 0.00053 0.00053 1.47760 A24 1.48911 0.00000 0.00000 -0.00144 -0.00144 1.48766 A25 1.20321 0.00000 0.00000 -0.00051 -0.00051 1.20270 A26 1.59516 0.00000 0.00000 -0.00164 -0.00164 1.59353 A27 1.58349 0.00000 0.00000 0.00097 0.00097 1.58445 A28 1.90419 0.00000 0.00000 0.00024 0.00024 1.90443 A29 1.72470 0.00001 0.00000 0.00160 0.00160 1.72630 A30 2.00994 0.00000 0.00000 0.00001 0.00001 2.00996 A31 2.09500 0.00000 0.00000 0.00031 0.00031 2.09531 A32 2.09431 0.00000 0.00000 -0.00015 -0.00015 2.09416 A33 1.90460 -0.00001 0.00000 -0.00013 -0.00014 1.90446 A34 1.58447 0.00001 0.00000 -0.00006 -0.00006 1.58441 A35 1.59295 0.00001 0.00000 0.00061 0.00061 1.59356 A36 1.72755 -0.00001 0.00000 -0.00129 -0.00129 1.72626 A37 2.04043 0.00000 0.00000 0.00092 0.00092 2.04136 A38 2.09428 0.00000 0.00000 -0.00012 -0.00012 2.09416 A39 2.09545 -0.00001 0.00000 -0.00014 -0.00014 2.09530 A40 2.00985 0.00001 0.00000 0.00010 0.00010 2.00995 D1 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D2 2.90347 0.00000 0.00000 0.00004 0.00004 2.90351 D3 -2.90338 0.00000 0.00000 -0.00017 -0.00017 -2.90355 D4 0.00014 0.00000 0.00000 -0.00018 -0.00018 -0.00003 D5 3.01614 0.00000 0.00000 -0.00011 -0.00011 3.01603 D6 -0.57837 -0.00001 0.00000 -0.00015 -0.00015 -0.57852 D7 1.01144 0.00000 0.00000 -0.00097 -0.00097 1.01047 D8 0.11455 0.00000 0.00000 -0.00033 -0.00033 0.11422 D9 2.80323 -0.00001 0.00000 -0.00037 -0.00037 2.80286 D10 -1.89015 0.00000 0.00000 -0.00119 -0.00119 -1.89133 D11 -3.01561 -0.00001 0.00000 -0.00044 -0.00044 -3.01605 D12 0.57864 0.00000 0.00000 -0.00009 -0.00009 0.57856 D13 -1.00992 0.00000 0.00000 -0.00057 -0.00057 -1.01048 D14 -0.11383 0.00000 0.00000 -0.00043 -0.00043 -0.11426 D15 -2.80276 0.00000 0.00000 -0.00008 -0.00008 -2.80284 D16 1.89186 0.00000 0.00000 -0.00056 -0.00056 1.89130 D17 1.86805 0.00000 0.00000 0.00119 0.00119 1.86924 D18 2.13229 0.00000 0.00000 -0.00111 -0.00111 2.13117 D19 -1.70286 -0.00001 0.00000 0.00108 0.00108 -1.70177 D20 -1.43862 -0.00001 0.00000 -0.00122 -0.00122 -1.43984 D21 1.27251 0.00001 0.00000 0.00311 0.00311 1.27562 D22 -3.00022 0.00001 0.00000 0.00312 0.00312 -2.99710 D23 -0.86669 0.00001 0.00000 0.00341 0.00341 -0.86328 D24 -0.92306 0.00001 0.00000 0.00294 0.00294 -0.92012 D25 1.08740 0.00001 0.00000 0.00295 0.00295 1.09035 D26 -3.06227 0.00001 0.00000 0.00325 0.00325 -3.05902 D27 -2.91186 0.00001 0.00000 0.00310 0.00310 -2.90876 D28 -0.90140 0.00000 0.00000 0.00310 0.00310 -0.89829 D29 1.23212 0.00001 0.00000 0.00340 0.00340 1.23552 D30 -2.13050 0.00000 0.00000 -0.00076 -0.00076 -2.13126 D31 -1.76474 0.00000 0.00000 -0.00006 -0.00006 -1.76480 D32 1.44023 0.00001 0.00000 -0.00043 -0.00042 1.43981 D33 1.80599 0.00000 0.00000 0.00027 0.00027 1.80626 D34 0.86052 -0.00001 0.00000 0.00292 0.00292 0.86344 D35 2.99452 -0.00001 0.00000 0.00273 0.00273 2.99725 D36 -1.27833 0.00000 0.00000 0.00285 0.00285 -1.27548 D37 3.05636 0.00000 0.00000 0.00282 0.00282 3.05918 D38 -1.09283 0.00000 0.00000 0.00263 0.00263 -1.09020 D39 0.91751 0.00000 0.00000 0.00274 0.00274 0.92026 D40 -1.23828 0.00000 0.00000 0.00292 0.00292 -1.23536 D41 0.89571 0.00000 0.00000 0.00274 0.00274 0.89845 D42 2.90606 0.00000 0.00000 0.00285 0.00285 2.90891 D43 2.01224 -0.00001 0.00000 0.00247 0.00247 2.01470 D44 -0.26471 0.00000 0.00000 0.00310 0.00310 -0.26162 D45 0.00333 0.00000 0.00000 -0.00341 -0.00341 -0.00009 D46 -1.78608 0.00000 0.00000 -0.00319 -0.00319 -1.78927 D47 1.80393 0.00000 0.00000 -0.00280 -0.00280 1.80112 D48 0.00211 0.00000 0.00000 -0.00217 -0.00217 -0.00006 D49 -1.34726 -0.00001 0.00000 -0.00254 -0.00254 -1.34981 D50 2.24274 -0.00001 0.00000 -0.00215 -0.00215 2.24059 D51 -1.79956 0.00000 0.00000 -0.00167 -0.00167 -1.80124 D52 -2.23959 0.00000 0.00000 -0.00109 -0.00109 -2.24068 D53 2.69422 0.00000 0.00000 -0.00145 -0.00145 2.69277 D54 0.00104 0.00000 0.00000 -0.00107 -0.00107 -0.00003 D55 1.79124 0.00000 0.00000 -0.00211 -0.00212 1.78913 D56 1.35121 0.00001 0.00000 -0.00153 -0.00153 1.34968 D57 0.00184 0.00000 0.00000 -0.00189 -0.00189 -0.00006 D58 -2.69135 0.00000 0.00000 -0.00151 -0.00151 -2.69285 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005442 0.001800 NO RMS Displacement 0.001414 0.001200 NO Predicted change in Energy=-2.803233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215273 0.761478 1.247343 2 6 0 -0.333439 -0.634259 1.112673 3 1 0 -0.968742 1.282406 1.836445 4 1 0 -1.172517 -1.124627 1.604210 5 6 0 0.635512 1.505914 0.450599 6 1 0 0.616632 2.591904 0.500667 7 1 0 1.573366 1.088423 0.102383 8 6 0 0.394126 -1.345009 0.175488 9 1 0 0.193818 -2.402155 0.018782 10 1 0 1.393895 -1.031168 -0.102159 11 6 0 -0.112080 1.020587 -1.639654 12 1 0 -0.997306 1.628660 -1.491022 13 1 0 0.735580 1.538539 -2.079213 14 1 0 0.527842 -0.913145 -2.315717 15 6 0 -0.228544 -0.354105 -1.772238 16 1 0 -1.205022 -0.823100 -1.727460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407189 0.000000 3 H 1.089093 2.145009 0.000000 4 H 2.145008 1.089092 2.426781 0.000000 5 C 1.383048 2.440808 2.131703 3.394043 0.000000 6 H 2.144773 3.418378 2.452040 4.269831 1.087307 7 H 2.148734 2.761200 3.083328 3.833138 1.084030 8 C 2.440805 1.383051 3.394039 2.131709 2.874320 9 H 3.418375 2.144773 4.269829 2.452046 3.956584 10 H 2.761188 2.148728 3.833127 3.083326 2.705082 11 C 2.900437 3.219133 3.589663 4.031019 2.272354 12 H 2.976948 3.512940 3.345556 4.146293 2.539893 13 H 3.545972 4.006493 4.278165 4.929593 2.532001 14 H 4.006492 3.545904 4.929569 4.278056 3.676403 15 C 3.219095 2.900379 4.030962 3.589595 3.024445 16 H 3.512826 2.976856 4.146132 3.345445 3.681822 6 7 8 9 10 6 H 0.000000 7 H 1.826040 0.000000 8 C 3.956581 2.705096 0.000000 9 H 5.035038 3.754235 1.087307 0.000000 10 H 3.754222 2.136987 1.084030 1.826039 0.000000 11 C 2.753367 2.424876 3.024405 3.815645 2.973474 12 H 2.738514 3.072320 3.681853 4.466067 3.836856 13 H 2.789176 2.379885 3.676291 4.497128 3.308400 14 H 4.497250 3.308565 2.531894 2.789016 2.379877 15 C 3.815676 2.973546 2.272278 2.753299 2.424848 16 H 4.466008 3.836885 2.539857 2.738527 3.072338 11 12 13 14 15 11 C 0.000000 12 H 1.084191 0.000000 13 H 1.086284 1.832208 0.000000 14 H 2.146131 3.076844 2.471810 0.000000 15 C 1.385972 2.145095 2.146129 1.086284 0.000000 16 H 2.145091 2.471877 3.076850 1.832203 1.084191 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 -1.322918 -0.703545 0.289827 2 6 0 -1.322867 0.703644 0.289801 3 1 0 -1.870784 -1.213306 1.081098 4 1 0 -1.870707 1.213475 1.081044 5 6 0 -0.447027 -1.437162 -0.489559 6 1 0 -0.394199 -2.517520 -0.378773 7 1 0 -0.126478 -1.068528 -1.457277 8 6 0 -0.446888 1.437158 -0.489590 9 1 0 -0.393992 2.517518 -0.378858 10 1 0 -0.126370 1.068459 -1.457294 11 6 0 1.576825 -0.693027 0.227294 12 1 0 1.473763 -1.236020 1.160036 13 1 0 2.075665 -1.235911 -0.570484 14 1 0 2.075702 1.235898 -0.570357 15 6 0 1.576820 0.692945 0.227348 16 1 0 1.473728 1.235857 1.160133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406313 3.4575477 2.2552076 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9769101563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000065 0.000022 0.000538 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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. SCF Done: E(RB3LYP) = -234.543896555 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.96D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000000995 -0.000000111 0.000000677 2 6 0.000000566 0.000000458 -0.000000540 3 1 0.000001008 -0.000000311 0.000000756 4 1 0.000000765 -0.000000233 0.000000209 5 6 0.000000128 0.000000737 -0.000001871 6 1 0.000000350 -0.000000134 0.000000126 7 1 -0.000000280 -0.000000041 -0.000000413 8 6 0.000000436 0.000000397 0.000001753 9 1 0.000000141 -0.000000100 -0.000000352 10 1 0.000000097 -0.000000348 -0.000000908 11 6 -0.000000975 -0.000000482 0.000000548 12 1 -0.000000115 -0.000000115 0.000001183 13 1 -0.000000967 0.000000385 -0.000000097 14 1 -0.000000794 0.000000527 -0.000000381 15 6 -0.000000637 -0.000000775 -0.000000703 16 1 -0.000000719 0.000000146 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000657 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000437 RMS 0.000000173 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02410 0.00128 0.00491 0.00520 0.00619 Eigenvalues --- 0.00993 0.01281 0.01397 0.01591 0.01636 Eigenvalues --- 0.01757 0.01831 0.01909 0.02006 0.02293 Eigenvalues --- 0.02647 0.03641 0.04320 0.04576 0.04679 Eigenvalues --- 0.05114 0.05234 0.05444 0.06528 0.08501 Eigenvalues --- 0.12252 0.12405 0.15099 0.26576 0.30676 Eigenvalues --- 0.32174 0.33132 0.33788 0.34934 0.35383 Eigenvalues --- 0.35760 0.36067 0.36156 0.36694 0.44377 Eigenvalues --- 0.44932 0.498631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R14 R8 R9 R16 D53 1 0.48472 0.47537 0.19391 0.18187 0.17861 D58 D12 A25 D6 A14 1 -0.16740 -0.16489 0.15794 0.15414 0.15153 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.04008 0.07691 0.00000 -0.02410 2 R2 0.00157 0.00060 0.00000 0.00128 3 R3 0.01291 -0.07007 0.00000 0.00491 4 R4 0.00157 0.00055 0.00000 0.00520 5 R5 0.01685 -0.07024 0.00000 0.00619 6 R6 0.00334 -0.00046 0.00000 0.00993 7 R7 -0.01741 -0.00338 0.00000 0.01281 8 R8 -0.36397 0.47537 0.00000 0.01397 9 R9 -0.11826 0.19391 0.00000 0.01591 10 R10 -0.13095 0.03038 0.00000 0.01636 11 R11 -0.07732 0.03410 0.00000 0.01757 12 R12 0.00382 -0.00069 0.00000 0.01831 13 R13 -0.01927 -0.00294 0.00000 0.01909 14 R14 -0.32363 0.48472 0.00000 0.02006 15 R15 -0.20395 0.03327 0.00000 0.02293 16 R16 -0.05786 0.18187 0.00000 0.02647 17 R17 0.05076 -0.00026 0.00000 0.03641 18 R18 -0.02629 -0.00128 0.00000 0.04320 19 R19 0.05370 -0.09472 0.00000 0.04576 20 R20 0.00469 -0.00144 0.00000 0.04679 21 R21 0.00347 0.00031 0.00000 0.05114 22 A1 -0.00742 -0.02167 0.00000 0.05234 23 A2 0.02737 0.03021 0.00000 0.05444 24 A3 -0.01671 -0.00348 0.00000 0.06528 25 A4 -0.00825 -0.02123 0.00000 0.08501 26 A5 0.03202 0.02979 0.00000 0.12252 27 A6 -0.01901 -0.00357 0.00000 0.12405 28 A7 -0.04017 0.01474 0.00000 0.15099 29 A8 0.03355 0.02661 0.00000 0.26576 30 A9 -0.05482 -0.01514 0.00000 0.30676 31 A10 -0.02263 0.01489 0.00000 0.32174 32 A11 0.02654 0.00234 0.00000 0.33132 33 A12 0.11193 -0.12063 0.00000 0.33788 34 A13 -0.17940 0.07154 0.00000 0.34934 35 A14 -0.10977 0.15153 0.00000 0.35383 36 A15 -0.14597 0.13270 0.00000 0.35760 37 A16 -0.10450 0.12680 0.00000 0.36067 38 A17 0.02612 -0.00350 0.00000 0.36156 39 A18 -0.03787 0.01468 0.00000 0.36694 40 A19 0.03523 0.02430 0.00000 0.44377 41 A20 -0.03721 -0.01412 0.00000 0.44932 42 A21 -0.03377 0.02002 0.00000 0.49863 43 A22 0.01103 0.00523 0.000001000.00000 44 A23 0.12498 -0.13139 0.000001000.00000 45 A24 -0.04403 0.13374 0.000001000.00000 46 A25 -0.13239 0.15794 0.000001000.00000 47 A26 -0.05109 -0.07822 0.000001000.00000 48 A27 0.03465 -0.08462 0.000001000.00000 49 A28 0.04218 -0.00515 0.000001000.00000 50 A29 0.03766 0.01837 0.000001000.00000 51 A30 0.01589 0.00291 0.000001000.00000 52 A31 0.00266 0.02414 0.000001000.00000 53 A32 -0.02925 0.04311 0.000001000.00000 54 A33 0.02654 -0.01562 0.000001000.00000 55 A34 0.00791 -0.08225 0.000001000.00000 56 A35 -0.02307 -0.05858 0.000001000.00000 57 A36 0.08300 0.00348 0.000001000.00000 58 A37 -0.02634 -0.08480 0.000001000.00000 59 A38 -0.06755 0.04132 0.000001000.00000 60 A39 -0.05473 0.02005 0.000001000.00000 61 A40 0.12670 0.00442 0.000001000.00000 62 D1 -0.00135 -0.00343 0.000001000.00000 63 D2 0.01880 0.01989 0.000001000.00000 64 D3 -0.01456 -0.02708 0.000001000.00000 65 D4 0.00559 -0.00375 0.000001000.00000 66 D5 -0.04215 0.00753 0.000001000.00000 67 D6 -0.12228 0.15414 0.000001000.00000 68 D7 -0.01474 0.00827 0.000001000.00000 69 D8 -0.05673 -0.01394 0.000001000.00000 70 D9 -0.13687 0.13266 0.000001000.00000 71 D10 -0.02933 -0.01321 0.000001000.00000 72 D11 0.06860 -0.00999 0.000001000.00000 73 D12 0.16971 -0.16489 0.000001000.00000 74 D13 0.03580 -0.00635 0.000001000.00000 75 D14 0.09038 0.01124 0.000001000.00000 76 D15 0.19149 -0.14366 0.000001000.00000 77 D16 0.05758 0.01488 0.000001000.00000 78 D17 0.02212 -0.09054 0.000001000.00000 79 D18 0.00102 -0.09992 0.000001000.00000 80 D19 -0.05919 0.04819 0.000001000.00000 81 D20 -0.08028 0.03881 0.000001000.00000 82 D21 -0.05031 0.01648 0.000001000.00000 83 D22 -0.03463 0.01471 0.000001000.00000 84 D23 -0.04193 0.02482 0.000001000.00000 85 D24 0.00901 0.00597 0.000001000.00000 86 D25 0.02469 0.00420 0.000001000.00000 87 D26 0.01740 0.01431 0.000001000.00000 88 D27 0.00509 0.01963 0.000001000.00000 89 D28 0.02077 0.01786 0.000001000.00000 90 D29 0.01347 0.02798 0.000001000.00000 91 D30 0.01636 0.10250 0.000001000.00000 92 D31 -0.03070 0.09287 0.000001000.00000 93 D32 0.11447 -0.04295 0.000001000.00000 94 D33 0.06741 -0.05258 0.000001000.00000 95 D34 -0.09462 -0.01678 0.000001000.00000 96 D35 -0.15831 -0.01008 0.000001000.00000 97 D36 -0.03188 -0.00976 0.000001000.00000 98 D37 -0.15002 -0.00454 0.000001000.00000 99 D38 -0.21371 0.00216 0.000001000.00000 100 D39 -0.08728 0.00248 0.000001000.00000 101 D40 -0.15464 -0.01546 0.000001000.00000 102 D41 -0.21834 -0.00876 0.000001000.00000 103 D42 -0.09191 -0.00844 0.000001000.00000 104 D43 -0.12137 -0.02387 0.000001000.00000 105 D44 -0.10040 0.00166 0.000001000.00000 106 D45 0.07412 -0.00463 0.000001000.00000 107 D46 0.07914 0.08878 0.000001000.00000 108 D47 0.03617 -0.07888 0.000001000.00000 109 D48 0.05370 -0.00235 0.000001000.00000 110 D49 0.09718 0.06874 0.000001000.00000 111 D50 0.05421 -0.09891 0.000001000.00000 112 D51 0.10846 0.08520 0.000001000.00000 113 D52 0.07000 0.10751 0.000001000.00000 114 D53 0.11347 0.17861 0.000001000.00000 115 D54 0.07051 0.01096 0.000001000.00000 116 D55 0.13154 -0.09316 0.000001000.00000 117 D56 0.09308 -0.07084 0.000001000.00000 118 D57 0.13655 0.00026 0.000001000.00000 119 D58 0.09358 -0.16740 0.000001000.00000 RFO step: Lambda0=6.077586351D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65920 0.00000 0.00000 0.00000 0.00000 2.65920 R2 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R3 2.61358 0.00000 0.00000 0.00000 0.00000 2.61359 R4 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R5 2.61359 0.00000 0.00000 0.00000 0.00000 2.61359 R6 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R7 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R8 4.29413 0.00000 0.00000 -0.00008 -0.00008 4.29405 R9 4.58235 0.00000 0.00000 -0.00003 -0.00003 4.58232 R10 5.80584 0.00000 0.00000 0.00001 0.00001 5.80586 R11 4.49733 0.00000 0.00000 -0.00001 -0.00001 4.49732 R12 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R13 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R14 4.29398 0.00000 0.00000 0.00007 0.00007 4.29406 R15 4.49732 0.00000 0.00000 0.00001 0.00001 4.49732 R16 4.58230 0.00000 0.00000 0.00002 0.00002 4.58232 R17 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R18 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R19 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R20 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R21 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A2 2.12987 0.00000 0.00000 0.00000 0.00000 2.12987 A3 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A4 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A5 2.12986 0.00000 0.00000 0.00001 0.00001 2.12987 A6 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A7 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A8 2.10593 0.00000 0.00000 -0.00001 -0.00001 2.10592 A9 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A10 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A11 1.82344 0.00000 0.00000 0.00000 0.00000 1.82344 A12 1.47756 0.00000 0.00000 0.00002 0.00002 1.47758 A13 2.78832 0.00000 0.00000 0.00002 0.00002 2.78834 A14 1.19633 0.00000 0.00000 -0.00003 -0.00003 1.19630 A15 0.89564 0.00000 0.00000 -0.00003 -0.00003 0.89562 A16 1.48776 0.00000 0.00000 -0.00005 -0.00005 1.48771 A17 0.63810 0.00000 0.00000 0.00000 0.00000 0.63810 A18 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A19 2.10591 0.00000 0.00000 0.00001 0.00001 2.10592 A20 1.78501 0.00000 0.00000 0.00000 0.00000 1.78500 A21 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A22 1.82344 0.00000 0.00000 0.00000 0.00000 1.82344 A23 1.47760 0.00000 0.00000 -0.00002 -0.00002 1.47757 A24 1.48766 0.00000 0.00000 0.00005 0.00005 1.48772 A25 1.20270 0.00000 0.00000 0.00002 0.00002 1.20272 A26 1.59353 0.00000 0.00000 0.00002 0.00002 1.59354 A27 1.58445 0.00000 0.00000 -0.00002 -0.00002 1.58444 A28 1.90443 0.00000 0.00000 0.00002 0.00002 1.90445 A29 1.72630 0.00000 0.00000 -0.00002 -0.00002 1.72628 A30 2.00996 0.00000 0.00000 0.00000 0.00000 2.00995 A31 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A32 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A33 1.90446 0.00000 0.00000 -0.00001 -0.00001 1.90445 A34 1.58441 0.00000 0.00000 0.00002 0.00002 1.58444 A35 1.59356 0.00000 0.00000 -0.00002 -0.00002 1.59354 A36 1.72626 0.00000 0.00000 0.00002 0.00002 1.72628 A37 2.04136 0.00000 0.00000 -0.00003 -0.00003 2.04132 A38 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A39 2.09530 0.00000 0.00000 0.00000 0.00000 2.09531 A40 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D2 2.90351 0.00000 0.00000 0.00003 0.00003 2.90353 D3 -2.90355 0.00000 0.00000 0.00003 0.00003 -2.90353 D4 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D5 3.01603 0.00000 0.00000 0.00001 0.00001 3.01604 D6 -0.57852 0.00000 0.00000 -0.00002 -0.00002 -0.57854 D7 1.01047 0.00000 0.00000 0.00000 0.00000 1.01048 D8 0.11422 0.00000 0.00000 0.00002 0.00002 0.11424 D9 2.80286 0.00000 0.00000 -0.00001 -0.00001 2.80285 D10 -1.89133 0.00000 0.00000 0.00001 0.00001 -1.89132 D11 -3.01605 0.00000 0.00000 0.00001 0.00001 -3.01604 D12 0.57856 0.00000 0.00000 -0.00002 -0.00002 0.57854 D13 -1.01048 0.00000 0.00000 0.00001 0.00001 -1.01048 D14 -0.11426 0.00000 0.00000 0.00002 0.00002 -0.11424 D15 -2.80284 0.00000 0.00000 -0.00001 -0.00001 -2.80285 D16 1.89130 0.00000 0.00000 0.00002 0.00002 1.89132 D17 1.86924 0.00000 0.00000 -0.00001 -0.00001 1.86923 D18 2.13117 0.00000 0.00000 0.00004 0.00004 2.13122 D19 -1.70177 0.00000 0.00000 -0.00004 -0.00004 -1.70181 D20 -1.43984 0.00000 0.00000 0.00001 0.00001 -1.43982 D21 1.27562 0.00000 0.00000 -0.00007 -0.00007 1.27555 D22 -2.99710 0.00000 0.00000 -0.00008 -0.00008 -2.99718 D23 -0.86328 0.00000 0.00000 -0.00008 -0.00008 -0.86336 D24 -0.92012 0.00000 0.00000 -0.00007 -0.00007 -0.92019 D25 1.09035 0.00000 0.00000 -0.00008 -0.00008 1.09027 D26 -3.05902 0.00000 0.00000 -0.00008 -0.00008 -3.05910 D27 -2.90876 0.00000 0.00000 -0.00007 -0.00007 -2.90883 D28 -0.89829 0.00000 0.00000 -0.00008 -0.00008 -0.89837 D29 1.23552 0.00000 0.00000 -0.00008 -0.00008 1.23544 D30 -2.13126 0.00000 0.00000 0.00004 0.00004 -2.13121 D31 -1.76480 0.00000 0.00000 0.00002 0.00002 -1.76478 D32 1.43981 0.00000 0.00000 0.00002 0.00002 1.43983 D33 1.80626 0.00000 0.00000 -0.00001 -0.00001 1.80625 D34 0.86344 0.00000 0.00000 -0.00008 -0.00008 0.86335 D35 2.99725 0.00000 0.00000 -0.00008 -0.00008 2.99717 D36 -1.27548 0.00000 0.00000 -0.00008 -0.00008 -1.27555 D37 3.05918 0.00000 0.00000 -0.00008 -0.00008 3.05909 D38 -1.09020 0.00000 0.00000 -0.00008 -0.00008 -1.09028 D39 0.92026 0.00000 0.00000 -0.00008 -0.00008 0.92018 D40 -1.23536 0.00000 0.00000 -0.00009 -0.00009 -1.23545 D41 0.89845 0.00000 0.00000 -0.00008 -0.00008 0.89837 D42 2.90891 0.00000 0.00000 -0.00008 -0.00008 2.90883 D43 2.01470 0.00000 0.00000 -0.00008 -0.00008 2.01462 D44 -0.26162 0.00000 0.00000 -0.00009 -0.00009 -0.26170 D45 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D46 -1.78927 0.00000 0.00000 0.00007 0.00007 -1.78920 D47 1.80112 0.00000 0.00000 0.00006 0.00006 1.80118 D48 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00000 D49 -1.34981 0.00000 0.00000 0.00006 0.00006 -1.34974 D50 2.24059 0.00000 0.00000 0.00005 0.00005 2.24063 D51 -1.80124 0.00000 0.00000 0.00006 0.00006 -1.80117 D52 -2.24068 0.00000 0.00000 0.00005 0.00005 -2.24063 D53 2.69277 0.00000 0.00000 0.00004 0.00004 2.69281 D54 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D55 1.78913 0.00000 0.00000 0.00008 0.00008 1.78920 D56 1.34968 0.00000 0.00000 0.00007 0.00007 1.34975 D57 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D58 -2.69285 0.00000 0.00000 0.00005 0.00005 -2.69281 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.947255D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 1.4781 1.3371 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 1.0751 1.0896 -DE/DX = 0.0 ! ! R3 R(1,5) 1.383 1.3203 1.5099 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0891 1.0751 1.0896 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3831 1.3203 1.5099 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0873 1.0729 1.099 -DE/DX = 0.0 ! ! R7 R(5,7) 1.084 1.0732 1.102 -DE/DX = 0.0 ! ! R8 R(5,11) 2.2724 4.5855 1.5374 -DE/DX = 0.0 ! ! R9 R(7,11) 2.4249 3.5263 2.1766 -DE/DX = 0.0 ! ! R10 R(7,12) 3.0723 3.6186 3.0613 -DE/DX = 0.0 ! ! R11 R(7,13) 2.3799 3.5592 2.427 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0873 1.0729 1.102 -DE/DX = 0.0 ! ! R13 R(8,10) 1.084 1.0732 1.099 -DE/DX = 0.0 ! ! R14 R(8,15) 2.2723 4.5082 1.5374 -DE/DX = 0.0 ! ! R15 R(10,14) 2.3799 3.5931 2.4176 -DE/DX = 0.0 ! ! R16 R(10,15) 2.4248 3.4687 2.1757 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0842 1.07 1.099 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0863 1.07 1.0968 -DE/DX = 0.0 ! ! R19 R(11,15) 1.386 1.3552 1.5348 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0863 1.07 1.099 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0842 1.07 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9106 114.7434 119.471 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.0326 126.6701 123.5341 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.668 118.5865 116.9945 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9105 114.7434 119.471 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.032 126.6701 123.5341 -DE/DX = 0.0 ! ! A6 A(4,2,8) 118.6683 118.5865 116.9945 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.0263 121.2197 109.7071 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.6608 122.6663 109.4068 -DE/DX = 0.0 ! ! A9 A(1,5,11) 102.273 130.0426 112.0281 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.4863 116.114 105.3518 -DE/DX = 0.0 ! ! A11 A(6,5,11) 104.4754 108.6272 110.1188 -DE/DX = 0.0 ! ! A12 A(7,5,11) 84.6577 8.14 110.0113 -DE/DX = 0.0 ! ! A13 L(5,7,11,8,-1) 159.7591 189.6977 92.7152 -DE/DX = 0.0 ! ! A14 L(5,7,11,8,-2) 68.5445 175.6761 58.3179 -DE/DX = 0.0 ! ! A15 A(5,7,12) 51.3166 153.8234 28.9073 -DE/DX = 0.0 ! ! A16 A(5,7,13) 85.2425 158.3556 63.6687 -DE/DX = 0.0 ! ! A17 A(12,7,13) 36.5606 29.9113 35.1013 -DE/DX = 0.0 ! ! A18 A(2,8,9) 120.026 121.2197 109.4068 -DE/DX = 0.0 ! ! A19 A(2,8,10) 120.66 122.6663 109.7071 -DE/DX = 0.0 ! ! A20 A(2,8,15) 102.2734 134.907 112.0281 -DE/DX = 0.0 ! ! A21 A(9,8,10) 114.4861 116.114 105.3518 -DE/DX = 0.0 ! ! A22 A(9,8,15) 104.4756 103.7978 110.0113 -DE/DX = 0.0 ! ! A23 A(10,8,15) 84.66 12.5765 110.1188 -DE/DX = 0.0 ! ! A24 A(8,10,14) 85.2368 149.0352 63.4739 -DE/DX = 0.0 ! ! A25 A(8,10,15) 68.9096 163.5606 41.5677 -DE/DX = 0.0 ! ! A26 A(5,11,12) 91.3024 84.4177 109.1427 -DE/DX = 0.0 ! ! A27 A(5,11,13) 90.7825 82.678 110.2191 -DE/DX = 0.0 ! ! A28 A(5,11,15) 109.116 102.9864 110.9434 -DE/DX = 0.0 ! ! A29 A(7,11,15) 98.9097 100.6711 102.7119 -DE/DX = 0.0 ! ! A30 A(12,11,13) 115.162 120.0 106.7252 -DE/DX = 0.0 ! ! A31 A(12,11,15) 120.0525 120.0 109.0192 -DE/DX = 0.0 ! ! A32 A(13,11,15) 119.9863 120.0 110.6797 -DE/DX = 0.0 ! ! A33 A(8,15,11) 109.1177 98.5074 110.9434 -DE/DX = 0.0 ! ! A34 A(8,15,14) 90.7802 85.2815 109.1427 -DE/DX = 0.0 ! ! A35 A(8,15,16) 91.3043 86.2343 110.2191 -DE/DX = 0.0 ! ! A36 A(10,15,11) 98.9073 94.756 138.2051 -DE/DX = 0.0 ! ! A37 A(10,15,16) 116.9612 87.3015 98.9474 -DE/DX = 0.0 ! ! A38 A(11,15,14) 119.9865 120.0 109.0192 -DE/DX = 0.0 ! ! A39 A(11,15,16) 120.0521 120.0 110.6797 -DE/DX = 0.0 ! ! A40 A(14,15,16) 115.1615 120.0 106.7252 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0008 0.0 1.1567 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 166.3587 180.0 -178.6024 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -166.3614 180.0 -178.6024 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.002 0.0 1.6385 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 172.8058 180.0 136.5034 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -33.1469 0.0 -108.3875 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 57.8958 4.2826 13.8836 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 6.5445 0.0 -43.2612 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) 160.5918 180.0 71.8479 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -108.3655 -175.7174 -165.881 -DE/DX = 0.0 ! ! D11 D(1,2,8,9) -172.8068 180.0 -108.3875 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) 33.149 0.0 136.5034 -DE/DX = 0.0 ! ! D13 D(1,2,8,15) -57.8965 -3.7248 13.8836 -DE/DX = 0.0 ! ! D14 D(4,2,8,9) -6.5467 0.0 71.8479 -DE/DX = 0.0 ! ! D15 D(4,2,8,10) -160.5909 180.0 -43.2612 -DE/DX = 0.0 ! ! D16 D(4,2,8,15) 108.3637 176.2752 -165.881 -DE/DX = 0.0 ! ! D17 D(1,5,7,12) 107.0996 130.7965 135.9143 -DE/DX = 0.0 ! ! D18 D(1,5,7,13) 122.1072 -150.7744 143.0928 -DE/DX = 0.0 ! ! D19 D(6,5,7,12) -97.5043 -49.2035 -106.2154 -DE/DX = 0.0 ! ! D20 D(6,5,7,13) -82.4967 29.2256 -99.0369 -DE/DX = 0.0 ! ! D21 D(1,5,11,12) 73.0877 113.6454 75.9601 -DE/DX = 0.0 ! ! D22 D(1,5,11,13) -171.7212 -125.0846 -167.1373 -DE/DX = 0.0 ! ! D23 D(1,5,11,15) -49.4624 -5.8944 -44.1865 -DE/DX = 0.0 ! ! D24 D(6,5,11,12) -52.7189 -62.4904 -46.4256 -DE/DX = 0.0 ! ! D25 D(6,5,11,13) 62.4723 58.7796 70.477 -DE/DX = 0.0 ! ! D26 D(6,5,11,15) -175.269 177.9698 -166.5723 -DE/DX = 0.0 ! ! D27 D(7,5,11,12) -166.6596 140.0034 -162.1141 -DE/DX = 0.0 ! ! D28 D(7,5,11,13) -51.4684 -98.7266 -45.2114 -DE/DX = 0.0 ! ! D29 D(7,5,11,15) 70.7904 20.4635 77.7393 -DE/DX = 0.0 ! ! D30 D(2,8,10,14) -122.1121 -143.0787 -103.3959 -DE/DX = 0.0 ! ! D31 D(2,8,10,15) -101.1156 -167.8009 -123.7449 -DE/DX = 0.0 ! ! D32 D(9,8,10,14) 82.4948 36.9213 138.9364 -DE/DX = 0.0 ! ! D33 D(9,8,10,15) 103.4913 12.1991 118.5874 -DE/DX = 0.0 ! ! D34 D(2,8,15,11) 49.4714 0.6842 -44.1865 -DE/DX = 0.0 ! ! D35 D(2,8,15,14) 171.7298 -118.9813 75.9601 -DE/DX = 0.0 ! ! D36 D(2,8,15,16) -73.0795 120.4735 -167.1373 -DE/DX = 0.0 ! ! D37 D(9,8,15,11) 175.2779 177.4047 77.7393 -DE/DX = 0.0 ! ! D38 D(9,8,15,14) -62.4637 57.7392 -162.1141 -DE/DX = 0.0 ! ! D39 D(9,8,15,16) 52.727 -62.8061 -45.2114 -DE/DX = 0.0 ! ! D40 D(10,8,15,11) -70.781 -13.8621 -166.5723 -DE/DX = 0.0 ! ! D41 D(10,8,15,14) 51.4774 -133.5276 -46.4256 -DE/DX = 0.0 ! ! D42 D(10,8,15,16) 166.6681 105.9272 70.477 -DE/DX = 0.0 ! ! D43 D(8,10,15,11) 115.4341 166.2452 18.9906 -DE/DX = 0.0 ! ! D44 D(8,10,15,16) -14.9896 -73.8631 -116.4501 -DE/DX = 0.0 ! ! D45 D(5,11,15,8) -0.005 1.5792 60.5607 -DE/DX = 0.0 ! ! D46 D(5,11,15,14) -102.5176 91.0245 -59.6594 -DE/DX = 0.0 ! ! D47 D(5,11,15,16) 103.1967 -88.9755 -176.7549 -DE/DX = 0.0 ! ! D48 D(7,11,15,10) -0.0036 1.5295 79.5102 -DE/DX = 0.0 ! ! D49 D(7,11,15,14) -77.3382 91.9029 -31.1975 -DE/DX = 0.0 ! ! D50 D(7,11,15,16) 128.3761 -88.0971 -148.293 -DE/DX = 0.0 ! ! D51 D(12,11,15,8) -103.2032 -89.4451 -59.6594 -DE/DX = 0.0 ! ! D52 D(12,11,15,10) -128.3813 -90.3732 -69.1718 -DE/DX = 0.0 ! ! D53 D(12,11,15,14) 154.2841 0.0002 -179.8795 -DE/DX = 0.0 ! ! D54 D(12,11,15,16) -0.0016 -179.9998 63.025 -DE/DX = 0.0 ! ! D55 D(13,11,15,8) 102.5093 90.5548 -176.7549 -DE/DX = 0.0 ! ! D56 D(13,11,15,10) 77.3312 89.6268 173.7327 -DE/DX = 0.0 ! ! D57 D(13,11,15,14) -0.0034 -179.9999 63.025 -DE/DX = 0.0 ! ! D58 D(13,11,15,16) -154.289 0.0001 -54.0706 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215273 0.761478 1.247343 2 6 0 -0.333439 -0.634259 1.112673 3 1 0 -0.968742 1.282406 1.836445 4 1 0 -1.172517 -1.124627 1.604210 5 6 0 0.635512 1.505914 0.450599 6 1 0 0.616632 2.591904 0.500667 7 1 0 1.573366 1.088423 0.102383 8 6 0 0.394126 -1.345009 0.175488 9 1 0 0.193818 -2.402155 0.018782 10 1 0 1.393895 -1.031168 -0.102159 11 6 0 -0.112080 1.020587 -1.639654 12 1 0 -0.997306 1.628660 -1.491022 13 1 0 0.735580 1.538539 -2.079213 14 1 0 0.527842 -0.913145 -2.315717 15 6 0 -0.228544 -0.354105 -1.772238 16 1 0 -1.205022 -0.823100 -1.727460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407189 0.000000 3 H 1.089093 2.145009 0.000000 4 H 2.145008 1.089092 2.426781 0.000000 5 C 1.383048 2.440808 2.131703 3.394043 0.000000 6 H 2.144773 3.418378 2.452040 4.269831 1.087307 7 H 2.148734 2.761200 3.083328 3.833138 1.084030 8 C 2.440805 1.383051 3.394039 2.131709 2.874320 9 H 3.418375 2.144773 4.269829 2.452046 3.956584 10 H 2.761188 2.148728 3.833127 3.083326 2.705082 11 C 2.900437 3.219133 3.589663 4.031019 2.272354 12 H 2.976948 3.512940 3.345556 4.146293 2.539893 13 H 3.545972 4.006493 4.278165 4.929593 2.532001 14 H 4.006492 3.545904 4.929569 4.278056 3.676403 15 C 3.219095 2.900379 4.030962 3.589595 3.024445 16 H 3.512826 2.976856 4.146132 3.345445 3.681822 6 7 8 9 10 6 H 0.000000 7 H 1.826040 0.000000 8 C 3.956581 2.705096 0.000000 9 H 5.035038 3.754235 1.087307 0.000000 10 H 3.754222 2.136987 1.084030 1.826039 0.000000 11 C 2.753367 2.424876 3.024405 3.815645 2.973474 12 H 2.738514 3.072320 3.681853 4.466067 3.836856 13 H 2.789176 2.379885 3.676291 4.497128 3.308400 14 H 4.497250 3.308565 2.531894 2.789016 2.379877 15 C 3.815676 2.973546 2.272278 2.753299 2.424848 16 H 4.466008 3.836885 2.539857 2.738527 3.072338 11 12 13 14 15 11 C 0.000000 12 H 1.084191 0.000000 13 H 1.086284 1.832208 0.000000 14 H 2.146131 3.076844 2.471810 0.000000 15 C 1.385972 2.145095 2.146129 1.086284 0.000000 16 H 2.145091 2.471877 3.076850 1.832203 1.084191 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 -1.322918 -0.703545 0.289827 2 6 0 -1.322867 0.703644 0.289801 3 1 0 -1.870784 -1.213306 1.081098 4 1 0 -1.870707 1.213475 1.081044 5 6 0 -0.447027 -1.437162 -0.489559 6 1 0 -0.394199 -2.517520 -0.378773 7 1 0 -0.126478 -1.068528 -1.457277 8 6 0 -0.446888 1.437158 -0.489590 9 1 0 -0.393992 2.517518 -0.378858 10 1 0 -0.126370 1.068459 -1.457294 11 6 0 1.576825 -0.693027 0.227294 12 1 0 1.473763 -1.236020 1.160036 13 1 0 2.075665 -1.235911 -0.570484 14 1 0 2.075702 1.235898 -0.570357 15 6 0 1.576820 0.692945 0.227348 16 1 0 1.473728 1.235857 1.160133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406313 3.4575477 2.2552076 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58425 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65789 0.67237 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00751 1.05957 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23212 1.28857 1.38666 Alpha virt. eigenvalues -- 1.39799 1.49549 1.52970 1.60925 1.61222 Alpha virt. eigenvalues -- 1.73966 1.76516 1.82978 1.92163 1.93228 Alpha virt. eigenvalues -- 1.96088 1.97569 1.99291 2.03555 2.05343 Alpha virt. eigenvalues -- 2.09033 2.13046 2.19532 2.19766 2.25199 Alpha virt. eigenvalues -- 2.27790 2.27835 2.43193 2.52855 2.57664 Alpha virt. eigenvalues -- 2.60459 2.60927 2.67136 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05003 4.12012 4.22894 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43248 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789068 0.546377 0.369503 -0.045299 0.564562 -0.026902 2 C 0.546377 4.789078 -0.045300 0.369503 -0.043048 0.005469 3 H 0.369503 -0.045300 0.617449 -0.008005 -0.059614 -0.007312 4 H -0.045299 0.369503 -0.008005 0.617449 0.006654 -0.000159 5 C 0.564562 -0.043048 -0.059614 0.006654 5.097600 0.362274 6 H -0.026902 0.005469 -0.007312 -0.000159 0.362274 0.573355 7 H -0.029610 -0.013392 0.005451 -0.000012 0.370662 -0.043174 8 C -0.043049 0.564559 0.006654 -0.059614 -0.030617 0.000390 9 H 0.005469 -0.026902 -0.000159 -0.007312 0.000390 -0.000007 10 H -0.013393 -0.029610 -0.000012 0.005451 0.005835 -0.000092 11 C -0.013591 -0.022205 0.000601 -0.000100 0.090580 -0.004594 12 H -0.002514 0.000449 0.000399 -0.000006 -0.007001 -0.000780 13 H 0.000309 0.000523 -0.000044 0.000006 -0.008621 0.000387 14 H 0.000523 0.000309 0.000006 -0.000044 0.000867 -0.000025 15 C -0.022205 -0.013596 -0.000100 0.000601 -0.014184 0.000937 16 H 0.000449 -0.002514 -0.000006 0.000399 0.000600 -0.000024 7 8 9 10 11 12 1 C -0.029610 -0.043049 0.005469 -0.013393 -0.013591 -0.002514 2 C -0.013392 0.564559 -0.026902 -0.029610 -0.022205 0.000449 3 H 0.005451 0.006654 -0.000159 -0.000012 0.000601 0.000399 4 H -0.000012 -0.059614 -0.007312 0.005451 -0.000100 -0.000006 5 C 0.370662 -0.030617 0.000390 0.005835 0.090580 -0.007001 6 H -0.043174 0.000390 -0.000007 -0.000092 -0.004594 -0.000780 7 H 0.564545 0.005834 -0.000092 0.005134 -0.013425 0.000916 8 C 0.005834 5.097606 0.362273 0.370663 -0.014186 0.000600 9 H -0.000092 0.362273 0.573357 -0.043173 0.000938 -0.000024 10 H 0.005134 0.370663 -0.043173 0.564547 -0.006334 -0.000001 11 C -0.013425 -0.014186 0.000938 -0.006334 5.022954 0.382179 12 H 0.000916 0.000600 -0.000024 -0.000001 0.382179 0.553314 13 H -0.002764 0.000867 -0.000025 0.000433 0.376826 -0.042362 14 H 0.000433 -0.008624 0.000387 -0.002765 -0.038179 0.004827 15 C -0.006332 0.090587 -0.004595 -0.013428 0.570332 -0.034304 16 H -0.000001 -0.007003 -0.000780 0.000917 -0.034304 -0.007938 13 14 15 16 1 C 0.000309 0.000523 -0.022205 0.000449 2 C 0.000523 0.000309 -0.013596 -0.002514 3 H -0.000044 0.000006 -0.000100 -0.000006 4 H 0.000006 -0.000044 0.000601 0.000399 5 C -0.008621 0.000867 -0.014184 0.000600 6 H 0.000387 -0.000025 0.000937 -0.000024 7 H -0.002764 0.000433 -0.006332 -0.000001 8 C 0.000867 -0.008624 0.090587 -0.007003 9 H -0.000025 0.000387 -0.004595 -0.000780 10 H 0.000433 -0.002765 -0.013428 0.000917 11 C 0.376826 -0.038179 0.570332 -0.034304 12 H -0.042362 0.004827 -0.034304 -0.007938 13 H 0.570626 -0.008119 -0.038180 0.004827 14 H -0.008119 0.570624 0.376826 -0.042362 15 C -0.038180 0.376826 5.022951 0.382178 16 H 0.004827 -0.042362 0.382178 0.553317 Mulliken charges: 1 1 C -0.079697 2 C -0.079699 3 H 0.120489 4 H 0.120489 5 C -0.336939 6 H 0.140255 7 H 0.155825 8 C -0.336939 9 H 0.140255 10 H 0.155827 11 C -0.297491 12 H 0.152243 13 H 0.145312 14 H 0.145317 15 C -0.297489 16 H 0.152243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040792 2 C 0.040790 5 C -0.040859 8 C -0.040857 11 C 0.000064 15 C 0.000071 APT charges: 1 1 C -0.060592 2 C -0.060604 3 H 0.005079 4 H 0.005081 5 C 0.067016 6 H 0.002061 7 H -0.004458 8 C 0.067028 9 H 0.002061 10 H -0.004464 11 C -0.008342 12 H -0.005103 13 H 0.004335 14 H 0.004341 15 C -0.008330 16 H -0.005110 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055513 2 C -0.055523 5 C 0.064619 8 C 0.064626 11 C -0.009110 15 C -0.009099 Electronic spatial extent (au): = 615.2098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3942 Y= 0.0000 Z= -0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6993 XY= 0.0002 XZ= -2.5898 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9825 YY= 2.0268 ZZ= 0.9557 XY= 0.0002 XZ= -2.5898 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6417 YYY= 0.0000 ZZZ= -0.1712 XYY= 1.1164 XXY= 0.0002 XXZ= 1.8801 XZZ= 1.1873 YZZ= -0.0002 YYZ= 1.1642 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2516 YYYY= -313.5905 ZZZZ= -102.5870 XXXY= 0.0006 XXXZ= -16.8156 YYYX= 0.0009 YYYZ= -0.0004 ZZZX= -2.7282 ZZZY= 0.0003 XXYY= -122.2963 XXZZ= -82.8254 YYZZ= -71.9602 XXYZ= 0.0000 YYXZ= -4.1439 ZZXY= -0.0002 N-N= 2.239769101563D+02 E-N=-9.900781390017D+02 KE= 2.321594567483D+02 Exact polarizability: 76.083 0.000 80.747 -6.787 0.000 50.528 Approx polarizability: 130.599 -0.001 137.839 -12.373 0.001 74.223 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -524.9845 -6.2704 -0.0010 -0.0006 -0.0002 10.3450 Low frequencies --- 19.8540 135.8519 203.7846 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9395156 3.0775072 0.8394701 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -524.9842 135.7967 203.7716 Red. masses -- 8.2382 2.1666 3.9498 Frc consts -- 1.3377 0.0235 0.0966 IR Inten -- 5.7947 0.7229 0.9937 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.02 -0.02 0.02 0.04 0.10 0.05 0.06 2 6 0.01 -0.07 0.02 0.02 0.02 -0.04 -0.10 0.05 -0.06 3 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 0.20 0.04 0.13 4 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 -0.20 0.04 -0.13 5 6 0.36 0.12 0.11 -0.09 -0.06 0.05 0.22 0.12 0.11 6 1 0.24 0.10 0.06 -0.10 -0.06 0.13 0.31 0.13 0.15 7 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 0.07 0.01 8 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 -0.22 0.12 -0.11 9 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 -0.31 0.13 -0.15 10 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 0.07 -0.01 11 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 -0.06 -0.16 -0.12 12 1 0.13 0.04 0.02 0.21 -0.20 -0.29 0.08 -0.29 -0.18 13 1 0.09 0.05 0.06 0.06 0.29 -0.35 -0.04 -0.02 -0.21 14 1 0.09 -0.05 0.06 -0.06 0.29 0.35 0.04 -0.02 0.21 15 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 0.06 -0.16 0.12 16 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 -0.08 -0.29 0.18 4 5 6 A A A Frequencies -- 284.4872 377.1241 404.6930 Red. masses -- 2.7213 2.5726 2.8934 Frc consts -- 0.1298 0.2156 0.2792 IR Inten -- 0.3295 0.1092 2.3304 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 2 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 0.06 0.05 3 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 4 1 0.37 0.03 0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 5 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 0.04 0.04 0.02 6 1 -0.03 0.03 -0.28 0.06 0.20 -0.33 -0.12 0.02 -0.07 7 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.29 0.09 0.13 8 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.02 9 1 -0.03 -0.03 -0.28 0.06 -0.20 -0.33 0.12 0.02 0.07 10 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 11 6 -0.10 0.00 0.07 0.08 0.00 0.01 0.25 -0.10 0.07 12 1 -0.27 -0.01 0.05 0.11 -0.01 0.01 0.35 -0.08 0.09 13 1 0.01 0.00 0.14 0.04 -0.01 -0.01 0.31 -0.04 0.07 14 1 0.01 0.00 0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.06 15 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 16 1 -0.27 0.01 0.05 0.11 0.01 0.01 -0.35 -0.08 -0.09 7 8 9 A A A Frequencies -- 490.5036 591.2452 624.0564 Red. masses -- 2.5094 2.0017 1.0935 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6225 0.0137 1.6080 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 2 6 -0.14 0.00 -0.14 -0.10 0.11 0.11 -0.02 0.00 0.01 3 1 0.40 0.04 0.34 0.21 0.02 -0.10 -0.04 -0.01 0.00 4 1 -0.40 0.04 -0.34 -0.21 0.02 0.10 -0.04 0.01 0.00 5 6 -0.08 0.02 -0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 6 1 0.06 0.03 -0.09 -0.12 -0.04 0.33 0.02 0.01 0.06 7 1 -0.31 0.09 -0.14 0.08 -0.48 -0.21 -0.02 -0.02 0.00 8 6 0.08 0.02 0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 9 1 -0.06 0.03 0.09 0.12 -0.04 -0.33 0.02 -0.01 0.06 10 1 0.31 0.09 0.14 -0.08 -0.48 0.21 -0.02 0.02 0.00 11 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 1 0.03 0.00 0.06 -0.03 0.00 0.00 -0.47 0.06 -0.07 13 1 0.08 -0.06 0.07 0.02 -0.01 0.02 0.44 -0.06 0.24 14 1 -0.08 -0.06 -0.07 -0.02 -0.01 -0.02 0.44 0.06 0.24 15 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 16 1 -0.03 0.00 -0.06 0.03 0.00 0.00 -0.47 -0.06 -0.07 10 11 12 A A A Frequencies -- 696.8424 782.4920 815.2019 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2191 0.5103 0.1685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.12 0.03 0.06 -0.02 0.03 0.01 2 6 -0.07 0.00 -0.04 -0.12 0.03 -0.06 -0.02 -0.03 0.01 3 1 0.37 0.05 0.29 -0.12 -0.02 -0.14 -0.03 0.02 0.01 4 1 0.37 -0.05 0.29 0.12 -0.02 0.14 -0.03 -0.02 0.01 5 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 -0.01 -0.02 6 1 0.32 0.09 0.28 -0.42 -0.10 -0.31 -0.27 -0.04 -0.06 7 1 -0.19 -0.11 -0.14 0.30 0.13 0.19 -0.31 -0.15 -0.19 8 6 0.00 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.02 9 1 0.32 -0.09 0.28 0.42 -0.10 0.31 -0.27 0.04 -0.06 10 1 -0.19 0.11 -0.14 -0.30 0.13 -0.19 -0.31 0.15 -0.19 11 6 0.02 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.04 0.02 12 1 0.02 0.00 0.01 -0.02 -0.01 -0.03 0.33 -0.05 0.06 13 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 0.34 0.14 0.09 14 1 -0.02 0.01 0.00 0.10 0.01 0.05 0.34 -0.14 0.09 15 6 0.02 0.00 0.02 0.04 0.01 0.01 0.02 0.04 0.02 16 1 0.02 0.00 0.01 0.02 -0.01 0.03 0.33 0.05 0.06 13 14 15 A A A Frequencies -- 855.2935 910.3148 951.6103 Red. masses -- 1.0297 1.1533 1.3758 Frc consts -- 0.4438 0.5631 0.7341 IR Inten -- 0.2463 13.8151 17.0458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 2 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 3 1 0.00 0.01 0.00 -0.03 -0.03 -0.05 -0.23 -0.10 -0.27 4 1 0.00 -0.01 0.00 0.03 -0.03 0.05 -0.23 0.10 -0.27 5 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 6 1 -0.08 -0.01 -0.03 0.27 0.04 0.16 -0.08 0.13 0.42 7 1 -0.07 -0.03 -0.04 0.26 0.05 0.12 -0.04 -0.28 -0.18 8 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 9 1 -0.08 0.01 -0.03 -0.27 0.04 -0.16 -0.08 -0.13 0.42 10 1 -0.07 0.03 -0.04 -0.26 0.05 -0.12 -0.04 0.28 -0.18 11 6 0.01 -0.01 -0.03 0.07 0.01 0.02 0.02 0.01 0.01 12 1 0.08 0.43 0.25 -0.36 -0.12 -0.11 -0.09 -0.04 -0.03 13 1 -0.12 -0.43 0.18 -0.34 -0.11 -0.14 -0.14 -0.04 -0.05 14 1 -0.12 0.43 0.18 0.34 -0.11 0.14 -0.14 0.04 -0.05 15 6 0.01 0.01 -0.03 -0.07 0.01 -0.02 0.02 -0.01 0.01 16 1 0.08 -0.43 0.25 0.36 -0.12 0.11 -0.09 0.04 -0.03 16 17 18 A A A Frequencies -- 971.5168 984.5831 992.4533 Red. masses -- 1.2874 1.3172 1.1331 Frc consts -- 0.7159 0.7523 0.6576 IR Inten -- 0.1552 2.8284 1.9988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 -0.01 2 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 0.01 3 1 -0.30 -0.07 -0.16 0.25 0.04 0.19 0.12 -0.01 0.06 4 1 -0.30 0.07 -0.16 -0.25 0.04 -0.19 -0.12 -0.01 -0.06 5 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.04 -0.01 -0.02 6 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.14 0.01 0.05 7 1 -0.20 0.07 -0.07 -0.22 -0.02 -0.07 0.19 0.05 0.08 8 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.04 -0.01 0.02 9 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.14 0.01 -0.05 10 1 -0.20 -0.07 -0.07 0.22 -0.02 0.07 -0.19 0.05 -0.08 11 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 0.00 0.04 12 1 0.10 0.04 0.05 -0.06 -0.07 -0.03 0.53 0.00 0.11 13 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 -0.29 0.06 -0.16 14 1 0.05 -0.01 0.03 0.39 -0.07 0.17 0.29 0.05 0.16 15 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 0.00 -0.04 16 1 0.10 -0.04 0.05 0.06 -0.07 0.03 -0.53 0.00 -0.11 19 20 21 A A A Frequencies -- 1010.9695 1016.8299 1110.3289 Red. masses -- 1.1860 1.1253 1.6494 Frc consts -- 0.7142 0.6855 1.1981 IR Inten -- 27.8809 5.3522 1.4926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 2 6 0.01 -0.01 0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 3 1 0.08 -0.07 0.01 0.39 0.08 0.31 -0.16 0.55 0.04 4 1 0.08 0.07 0.01 -0.39 0.08 -0.31 -0.16 -0.55 0.04 5 6 -0.06 0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 6 1 0.09 0.06 0.19 -0.01 -0.03 -0.08 0.15 0.05 0.01 7 1 0.45 -0.02 0.13 0.34 0.11 0.18 -0.18 0.25 0.10 8 6 -0.06 -0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 9 1 0.09 -0.06 0.19 0.01 -0.03 0.08 0.15 -0.05 0.01 10 1 0.45 0.02 0.13 -0.34 0.11 -0.18 -0.18 -0.25 0.10 11 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 12 1 0.30 0.13 0.09 -0.13 0.02 -0.03 0.05 0.04 0.02 13 1 0.28 0.09 0.11 0.22 0.02 0.10 0.08 0.04 0.03 14 1 0.28 -0.09 0.11 -0.22 0.03 -0.10 0.08 -0.04 0.03 15 6 -0.05 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 16 1 0.30 -0.13 0.09 0.13 0.02 0.03 0.05 -0.04 0.02 22 23 24 A A A Frequencies -- 1114.6093 1255.4698 1260.5099 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4965 0.0409 0.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 2 6 -0.02 0.08 0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 3 1 -0.12 0.32 0.02 -0.06 0.09 0.05 0.09 -0.26 -0.15 4 1 0.12 0.32 -0.02 0.06 0.09 -0.05 0.09 0.26 -0.15 5 6 0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 6 1 0.38 -0.13 -0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 7 1 -0.22 0.21 0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 8 6 -0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 9 1 -0.38 -0.13 0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 10 1 0.22 0.21 -0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 11 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 0.00 12 1 -0.01 0.00 0.00 -0.09 -0.45 -0.15 0.00 0.37 0.10 13 1 -0.01 -0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 14 1 0.01 -0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 15 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 0.00 16 1 0.01 0.00 0.00 0.09 -0.45 0.15 0.00 -0.37 0.10 25 26 27 A A A Frequencies -- 1281.3637 1326.9294 1454.9665 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5187 IR Inten -- 0.2767 1.5198 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.08 -0.05 0.01 0.06 -0.05 0.06 0.06 2 6 0.05 -0.02 -0.08 -0.05 -0.01 0.06 0.05 0.06 -0.06 3 1 -0.23 0.42 0.24 -0.21 0.41 0.22 0.11 -0.34 -0.09 4 1 0.23 0.42 -0.24 -0.21 -0.41 0.22 -0.11 -0.34 0.09 5 6 0.06 0.00 -0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 6 1 -0.05 -0.01 -0.04 -0.03 -0.02 -0.08 0.20 -0.05 -0.40 7 1 0.25 -0.27 -0.14 0.19 -0.23 -0.12 0.10 -0.36 -0.10 8 6 -0.06 0.00 0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 9 1 0.05 -0.01 0.04 -0.03 0.02 -0.08 -0.20 -0.05 0.40 10 1 -0.25 -0.27 0.14 0.19 0.23 -0.12 -0.10 -0.36 0.10 11 6 0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 12 1 0.02 0.09 0.03 -0.08 0.21 0.05 -0.01 0.00 0.00 13 1 -0.08 -0.12 0.00 -0.05 0.20 -0.09 -0.01 0.00 0.00 14 1 0.08 -0.12 0.00 -0.05 -0.20 -0.09 0.01 0.00 0.00 15 6 -0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 16 1 -0.02 0.09 -0.03 -0.08 -0.21 0.05 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4566 1514.3343 1567.9569 Red. masses -- 1.1082 1.6327 1.4340 Frc consts -- 1.4544 2.2060 2.0771 IR Inten -- 1.1762 6.8583 2.5631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.16 0.01 0.02 -0.05 -0.02 2 6 0.00 0.00 0.00 -0.02 -0.16 0.01 0.02 0.05 -0.02 3 1 0.00 0.01 0.00 0.15 -0.22 -0.13 -0.04 0.06 0.01 4 1 0.00 0.01 0.00 0.15 0.22 -0.13 -0.04 -0.06 0.01 5 6 0.00 0.00 0.00 -0.03 -0.01 0.04 -0.03 0.05 0.04 6 1 0.00 0.00 0.00 0.27 -0.05 -0.41 0.10 0.02 -0.25 7 1 0.01 0.00 0.00 0.08 -0.30 -0.05 0.03 -0.32 -0.09 8 6 0.00 0.00 0.00 -0.03 0.01 0.04 -0.03 -0.05 0.04 9 1 0.00 0.00 0.00 0.27 0.05 -0.41 0.10 -0.02 -0.25 10 1 -0.01 0.00 0.00 0.08 0.30 -0.05 0.03 0.32 -0.09 11 6 0.01 -0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 -0.01 12 1 -0.19 0.40 0.24 -0.09 0.11 0.06 0.18 -0.27 -0.20 13 1 -0.02 0.38 -0.31 -0.03 0.11 -0.10 0.03 -0.27 0.27 14 1 0.02 0.38 0.31 -0.03 -0.11 -0.10 0.03 0.27 0.27 15 6 -0.01 -0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 -0.01 16 1 0.19 0.40 -0.24 -0.09 -0.11 0.06 0.18 0.27 -0.20 31 32 33 A A A Frequencies -- 1613.4727 1617.2799 3152.8191 Red. masses -- 2.4786 2.3653 1.0816 Frc consts -- 3.8018 3.6450 6.3342 IR Inten -- 1.3575 0.6244 4.0107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.16 0.04 -0.11 0.10 0.11 0.03 0.03 -0.04 2 6 -0.06 -0.16 0.04 0.11 0.10 -0.11 -0.03 0.03 0.04 3 1 0.10 -0.14 -0.05 0.09 -0.37 -0.04 -0.34 -0.31 0.49 4 1 0.10 0.14 -0.05 -0.09 -0.37 0.04 0.34 -0.31 -0.49 5 6 0.06 -0.09 -0.06 0.10 -0.10 -0.10 0.00 -0.01 0.00 6 1 -0.07 -0.07 0.21 -0.16 -0.08 0.33 -0.01 0.20 -0.02 7 1 -0.06 0.36 0.07 -0.06 0.38 0.03 -0.02 -0.03 0.06 8 6 0.06 0.09 -0.06 -0.10 -0.10 0.10 0.00 -0.01 0.00 9 1 -0.07 0.07 0.22 0.16 -0.08 -0.33 0.01 0.20 0.02 10 1 -0.06 -0.36 0.07 0.06 0.38 -0.03 0.02 -0.03 -0.06 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 -0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 13 1 -0.04 -0.21 0.23 -0.01 0.00 -0.01 0.02 -0.02 -0.03 14 1 -0.04 0.21 0.23 0.01 0.00 0.01 -0.02 -0.02 0.03 15 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.11 0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 34 35 36 A A A Frequencies -- 3162.2374 3163.1622 3170.4367 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2759 6.2877 IR Inten -- 2.9866 23.2271 26.9131 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 2 6 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 3 1 -0.05 -0.05 0.07 -0.19 -0.18 0.28 0.08 0.07 -0.12 4 1 0.05 -0.05 -0.07 -0.19 0.18 0.28 -0.08 0.07 0.12 5 6 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 6 1 0.01 -0.15 0.02 -0.02 0.48 -0.06 -0.02 0.51 -0.06 7 1 0.04 0.05 -0.13 -0.10 -0.12 0.29 -0.12 -0.15 0.35 8 6 0.01 0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.03 0.03 9 1 -0.01 -0.15 -0.02 -0.02 -0.48 -0.06 0.02 0.51 0.06 10 1 -0.04 0.05 0.13 -0.10 0.12 0.29 0.12 -0.15 -0.35 11 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 12 1 0.05 0.19 -0.34 -0.01 -0.03 0.05 0.02 0.07 -0.12 13 1 -0.24 0.27 0.41 0.03 -0.04 -0.06 -0.08 0.09 0.13 14 1 0.24 0.27 -0.41 0.03 0.04 -0.06 0.08 0.09 -0.14 15 6 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 16 1 -0.05 0.19 0.34 -0.01 0.03 0.05 -0.02 0.07 0.12 37 38 39 A A A Frequencies -- 3174.4615 3177.5018 3239.1054 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3326 6.4426 6.8886 IR Inten -- 10.6503 7.5614 1.0695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 0.02 -0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 0.10 0.09 -0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 4 1 0.10 -0.09 -0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 5 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 6 1 0.00 -0.01 0.00 0.01 -0.28 0.03 -0.01 0.16 -0.02 7 1 -0.01 -0.02 0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 8 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 9 1 0.00 0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.02 10 1 -0.01 0.02 0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 11 6 -0.02 0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 12 1 -0.05 -0.20 0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 13 1 0.24 -0.26 -0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 14 1 0.24 0.26 -0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 15 6 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 16 1 -0.05 0.20 0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 40 41 42 A A A Frequencies -- 3244.7095 3247.1844 3263.4537 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0076 IR Inten -- 8.1871 15.9445 22.2552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.04 0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 4 1 -0.04 0.04 0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 5 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 6 1 0.03 -0.43 0.04 0.02 -0.38 0.03 0.00 0.05 0.00 7 1 -0.17 -0.19 0.48 -0.16 -0.18 0.47 0.02 0.02 -0.06 8 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 0.01 0.01 9 1 0.03 0.43 0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 10 1 -0.17 0.19 0.48 0.16 -0.18 -0.47 0.02 -0.02 -0.06 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 12 1 0.01 0.04 -0.07 -0.02 -0.10 0.17 0.06 0.28 -0.48 13 1 0.02 -0.02 -0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 14 1 0.02 0.02 -0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 15 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 16 1 0.01 -0.04 -0.07 0.02 -0.10 -0.17 0.06 -0.28 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.77851 521.97146 800.25503 X 0.99977 0.00001 -0.02153 Y -0.00001 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16594 0.10823 Rotational constants (GHZ): 4.34063 3.45755 2.25521 1 imaginary frequencies ignored. Zero-point vibrational energy 369075.1 (Joules/Mol) 88.21106 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.38 293.18 409.31 542.60 582.26 (Kelvin) 705.72 850.67 897.88 1002.60 1125.83 1172.89 1230.58 1309.74 1369.15 1397.79 1416.59 1427.92 1454.56 1462.99 1597.51 1603.67 1806.34 1813.59 1843.59 1909.15 2093.37 2147.31 2178.79 2255.94 2321.42 2326.90 4536.20 4549.75 4551.08 4561.55 4567.34 4571.71 4660.34 4668.41 4671.97 4695.38 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.803 77.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872312D-51 -51.059328 -117.568447 Total V=0 0.397879D+14 13.599751 31.314585 Vib (Bot) 0.200060D-63 -63.698840 -146.672000 Vib (Bot) 1 0.149903D+01 0.175809 0.404816 Vib (Bot) 2 0.977101D+00 -0.010060 -0.023165 Vib (Bot) 3 0.674209D+00 -0.171206 -0.394215 Vib (Bot) 4 0.480394D+00 -0.318402 -0.733148 Vib (Bot) 5 0.438906D+00 -0.357629 -0.823471 Vib (Bot) 6 0.337884D+00 -0.471233 -1.085054 Vib (Bot) 7 0.254823D+00 -0.593762 -1.367188 Vib (V=0) 0.912513D+01 0.960239 2.211032 Vib (V=0) 1 0.208022D+01 0.318108 0.732472 Vib (V=0) 2 0.159760D+01 0.203468 0.468503 Vib (V=0) 3 0.133938D+01 0.126904 0.292206 Vib (V=0) 4 0.119338D+01 0.076780 0.176791 Vib (V=0) 5 0.116531D+01 0.066442 0.152988 Vib (V=0) 6 0.110346D+01 0.042757 0.098452 Vib (V=0) 7 0.106119D+01 0.025793 0.059391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149182D+06 5.173715 11.912919 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000995 -0.000000111 0.000000677 2 6 0.000000566 0.000000458 -0.000000540 3 1 0.000001008 -0.000000311 0.000000756 4 1 0.000000765 -0.000000233 0.000000209 5 6 0.000000128 0.000000737 -0.000001871 6 1 0.000000350 -0.000000134 0.000000126 7 1 -0.000000280 -0.000000041 -0.000000413 8 6 0.000000436 0.000000397 0.000001753 9 1 0.000000141 -0.000000100 -0.000000352 10 1 0.000000097 -0.000000348 -0.000000908 11 6 -0.000000975 -0.000000482 0.000000548 12 1 -0.000000115 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0000004,0.00000041,-0.00000044,-0.00000040,-0.00000175,-0.00000014,0.0 0000010,0.00000035,-0.00000010,0.00000035,0.00000091,0.00000098,0.0000 0048,-0.00000055,0.00000011,0.00000012,-0.00000118,0.00000097,-0.00000 039,0.00000010,0.00000079,-0.00000053,0.00000038,0.00000064,0.00000077 ,0.00000070,0.00000072,-0.00000015,-0.00000001\\\@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 2 hours 6 minutes 34.7 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 17:09:38 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---- qst3 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2152734609,0.761478052,1.2473428834 C,0,-0.3334386172,-0.6342588315,1.1126726393 H,0,-0.9687421972,1.2824064211,1.8364449557 H,0,-1.1725172959,-1.1246265909,1.6042095947 C,0,0.6355124175,1.5059135558,0.4505993082 H,0,0.6166322706,2.5919035578,0.5006666231 H,0,1.5733660583,1.0884234393,0.1023832811 C,0,0.3941260779,-1.345009004,0.1754879693 H,0,0.193817995,-2.4021549337,0.0187822651 H,0,1.3938947547,-1.0311678051,-0.1021591042 C,0,-0.1120796936,1.0205869288,-1.6396536583 H,0,-0.9973062849,1.6286597885,-1.4910217168 H,0,0.735579952,1.5385390369,-2.0792129595 H,0,0.5278416134,-0.9131447429,-2.3157166036 C,0,-0.2285441722,-0.3541045695,-1.7722384102 H,0,-1.2050215175,-0.8231003725,-1.7274604475 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.383 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3831 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.084 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.2724 calculate D2E/DX2 analytically ! ! R9 R(7,11) 2.4249 calculate D2E/DX2 analytically ! ! R10 R(7,12) 3.0723 calculate D2E/DX2 analytically ! ! R11 R(7,13) 2.3799 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(8,15) 2.2723 calculate D2E/DX2 analytically ! ! R15 R(10,14) 2.3799 calculate D2E/DX2 analytically ! ! R16 R(10,15) 2.4248 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0842 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R19 R(11,15) 1.386 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0863 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9106 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.0326 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.668 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 117.9105 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.032 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 118.6683 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.0263 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.6608 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 102.273 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.4863 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 104.4754 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 84.6577 calculate D2E/DX2 analytically ! ! A13 L(5,7,11,8,-1) 159.7591 calculate D2E/DX2 analytically ! ! A14 L(5,7,11,8,-2) 68.5445 calculate D2E/DX2 analytically ! ! A15 A(5,7,12) 51.3166 calculate D2E/DX2 analytically ! ! A16 A(5,7,13) 85.2425 calculate D2E/DX2 analytically ! ! A17 A(12,7,13) 36.5606 calculate D2E/DX2 analytically ! ! A18 A(2,8,9) 120.026 calculate D2E/DX2 analytically ! ! A19 A(2,8,10) 120.66 calculate D2E/DX2 analytically ! ! A20 A(2,8,15) 102.2734 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 114.4861 calculate D2E/DX2 analytically ! ! A22 A(9,8,15) 104.4756 calculate D2E/DX2 analytically ! ! A23 A(10,8,15) 84.66 calculate D2E/DX2 analytically ! ! A24 A(8,10,14) 85.2368 calculate D2E/DX2 analytically ! ! A25 A(8,10,15) 68.9096 calculate D2E/DX2 analytically ! ! A26 A(5,11,12) 91.3024 calculate D2E/DX2 analytically ! ! A27 A(5,11,13) 90.7825 calculate D2E/DX2 analytically ! ! A28 A(5,11,15) 109.116 calculate D2E/DX2 analytically ! ! A29 A(7,11,15) 98.9097 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 115.162 calculate D2E/DX2 analytically ! ! A31 A(12,11,15) 120.0525 calculate D2E/DX2 analytically ! ! A32 A(13,11,15) 119.9863 calculate D2E/DX2 analytically ! ! A33 A(8,15,11) 109.1177 calculate D2E/DX2 analytically ! ! A34 A(8,15,14) 90.7802 calculate D2E/DX2 analytically ! ! A35 A(8,15,16) 91.3043 calculate D2E/DX2 analytically ! ! A36 A(10,15,11) 98.9073 calculate D2E/DX2 analytically ! ! A37 A(10,15,16) 116.9612 calculate D2E/DX2 analytically ! ! A38 A(11,15,14) 119.9865 calculate D2E/DX2 analytically ! ! A39 A(11,15,16) 120.0521 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 115.1615 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0008 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) 166.3587 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -166.3614 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 172.8058 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) -33.1469 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) 57.8958 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 6.5445 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) 160.5918 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) -108.3655 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,9) -172.8068 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,10) 33.149 calculate D2E/DX2 analytically ! ! D13 D(1,2,8,15) -57.8965 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,9) -6.5467 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,10) -160.5909 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,15) 108.3637 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,12) 107.0996 calculate D2E/DX2 analytically ! ! D18 D(1,5,7,13) 122.1072 calculate D2E/DX2 analytically ! ! D19 D(6,5,7,12) -97.5043 calculate D2E/DX2 analytically ! ! D20 D(6,5,7,13) -82.4967 calculate D2E/DX2 analytically ! ! D21 D(1,5,11,12) 73.0877 calculate D2E/DX2 analytically ! ! D22 D(1,5,11,13) -171.7212 calculate D2E/DX2 analytically ! ! D23 D(1,5,11,15) -49.4624 calculate D2E/DX2 analytically ! ! D24 D(6,5,11,12) -52.7189 calculate D2E/DX2 analytically ! ! D25 D(6,5,11,13) 62.4723 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,15) -175.269 calculate D2E/DX2 analytically ! ! D27 D(7,5,11,12) -166.6596 calculate D2E/DX2 analytically ! ! D28 D(7,5,11,13) -51.4684 calculate D2E/DX2 analytically ! ! D29 D(7,5,11,15) 70.7904 calculate D2E/DX2 analytically ! ! D30 D(2,8,10,14) -122.1121 calculate D2E/DX2 analytically ! ! D31 D(2,8,10,15) -101.1156 calculate D2E/DX2 analytically ! ! D32 D(9,8,10,14) 82.4948 calculate D2E/DX2 analytically ! ! D33 D(9,8,10,15) 103.4913 calculate D2E/DX2 analytically ! ! D34 D(2,8,15,11) 49.4714 calculate D2E/DX2 analytically ! ! D35 D(2,8,15,14) 171.7298 calculate D2E/DX2 analytically ! ! D36 D(2,8,15,16) -73.0795 calculate D2E/DX2 analytically ! ! D37 D(9,8,15,11) 175.2779 calculate D2E/DX2 analytically ! ! D38 D(9,8,15,14) -62.4637 calculate D2E/DX2 analytically ! ! D39 D(9,8,15,16) 52.727 calculate D2E/DX2 analytically ! ! D40 D(10,8,15,11) -70.781 calculate D2E/DX2 analytically ! ! D41 D(10,8,15,14) 51.4774 calculate D2E/DX2 analytically ! ! D42 D(10,8,15,16) 166.6681 calculate D2E/DX2 analytically ! ! D43 D(8,10,15,11) 115.4341 calculate D2E/DX2 analytically ! ! D44 D(8,10,15,16) -14.9896 calculate D2E/DX2 analytically ! ! D45 D(5,11,15,8) -0.005 calculate D2E/DX2 analytically ! ! D46 D(5,11,15,14) -102.5176 calculate D2E/DX2 analytically ! ! D47 D(5,11,15,16) 103.1967 calculate D2E/DX2 analytically ! ! D48 D(7,11,15,10) -0.0036 calculate D2E/DX2 analytically ! ! D49 D(7,11,15,14) -77.3382 calculate D2E/DX2 analytically ! ! D50 D(7,11,15,16) 128.3761 calculate D2E/DX2 analytically ! ! D51 D(12,11,15,8) -103.2032 calculate D2E/DX2 analytically ! ! D52 D(12,11,15,10) -128.3813 calculate D2E/DX2 analytically ! ! D53 D(12,11,15,14) 154.2841 calculate D2E/DX2 analytically ! ! D54 D(12,11,15,16) -0.0016 calculate D2E/DX2 analytically ! ! D55 D(13,11,15,8) 102.5093 calculate D2E/DX2 analytically ! ! D56 D(13,11,15,10) 77.3312 calculate D2E/DX2 analytically ! ! D57 D(13,11,15,14) -0.0034 calculate D2E/DX2 analytically ! ! D58 D(13,11,15,16) -154.289 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215273 0.761478 1.247343 2 6 0 -0.333439 -0.634259 1.112673 3 1 0 -0.968742 1.282406 1.836445 4 1 0 -1.172517 -1.124627 1.604210 5 6 0 0.635512 1.505914 0.450599 6 1 0 0.616632 2.591904 0.500667 7 1 0 1.573366 1.088423 0.102383 8 6 0 0.394126 -1.345009 0.175488 9 1 0 0.193818 -2.402155 0.018782 10 1 0 1.393895 -1.031168 -0.102159 11 6 0 -0.112080 1.020587 -1.639654 12 1 0 -0.997306 1.628660 -1.491022 13 1 0 0.735580 1.538539 -2.079213 14 1 0 0.527842 -0.913145 -2.315717 15 6 0 -0.228544 -0.354105 -1.772238 16 1 0 -1.205022 -0.823100 -1.727460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407189 0.000000 3 H 1.089093 2.145009 0.000000 4 H 2.145008 1.089092 2.426781 0.000000 5 C 1.383048 2.440808 2.131703 3.394043 0.000000 6 H 2.144773 3.418378 2.452040 4.269831 1.087307 7 H 2.148734 2.761200 3.083328 3.833138 1.084030 8 C 2.440805 1.383051 3.394039 2.131709 2.874320 9 H 3.418375 2.144773 4.269829 2.452046 3.956584 10 H 2.761188 2.148728 3.833127 3.083326 2.705082 11 C 2.900437 3.219133 3.589663 4.031019 2.272354 12 H 2.976948 3.512940 3.345556 4.146293 2.539893 13 H 3.545972 4.006493 4.278165 4.929593 2.532001 14 H 4.006492 3.545904 4.929569 4.278056 3.676403 15 C 3.219095 2.900379 4.030962 3.589595 3.024445 16 H 3.512826 2.976856 4.146132 3.345445 3.681822 6 7 8 9 10 6 H 0.000000 7 H 1.826040 0.000000 8 C 3.956581 2.705096 0.000000 9 H 5.035038 3.754235 1.087307 0.000000 10 H 3.754222 2.136987 1.084030 1.826039 0.000000 11 C 2.753367 2.424876 3.024405 3.815645 2.973474 12 H 2.738514 3.072320 3.681853 4.466067 3.836856 13 H 2.789176 2.379885 3.676291 4.497128 3.308400 14 H 4.497250 3.308565 2.531894 2.789016 2.379877 15 C 3.815676 2.973546 2.272278 2.753299 2.424848 16 H 4.466008 3.836885 2.539857 2.738527 3.072338 11 12 13 14 15 11 C 0.000000 12 H 1.084191 0.000000 13 H 1.086284 1.832208 0.000000 14 H 2.146131 3.076844 2.471810 0.000000 15 C 1.385972 2.145095 2.146129 1.086284 0.000000 16 H 2.145091 2.471877 3.076850 1.832203 1.084191 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 -1.322918 -0.703545 0.289827 2 6 0 -1.322867 0.703644 0.289801 3 1 0 -1.870784 -1.213306 1.081098 4 1 0 -1.870707 1.213475 1.081044 5 6 0 -0.447027 -1.437162 -0.489559 6 1 0 -0.394199 -2.517520 -0.378773 7 1 0 -0.126478 -1.068528 -1.457277 8 6 0 -0.446888 1.437158 -0.489590 9 1 0 -0.393992 2.517518 -0.378858 10 1 0 -0.126370 1.068459 -1.457294 11 6 0 1.576825 -0.693027 0.227294 12 1 0 1.473763 -1.236020 1.160036 13 1 0 2.075665 -1.235911 -0.570484 14 1 0 2.075702 1.235898 -0.570357 15 6 0 1.576820 0.692945 0.227348 16 1 0 1.473728 1.235857 1.160133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406313 3.4575477 2.2552076 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9769101563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19627039. 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. SCF Done: E(RB3LYP) = -234.543896555 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.96D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18530 -10.18528 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73934 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51483 -0.48498 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32427 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52396 Alpha virt. eigenvalues -- 0.55563 0.57716 0.58425 0.61579 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65789 0.67237 0.67545 0.73023 Alpha virt. eigenvalues -- 0.74530 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93855 0.95403 Alpha virt. eigenvalues -- 0.96127 0.98967 1.00751 1.05957 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23212 1.28857 1.38666 Alpha virt. eigenvalues -- 1.39799 1.49549 1.52970 1.60925 1.61222 Alpha virt. eigenvalues -- 1.73966 1.76516 1.82978 1.92163 1.93228 Alpha virt. eigenvalues -- 1.96088 1.97569 1.99291 2.03555 2.05343 Alpha virt. eigenvalues -- 2.09033 2.13046 2.19532 2.19766 2.25199 Alpha virt. eigenvalues -- 2.27790 2.27835 2.43193 2.52855 2.57664 Alpha virt. eigenvalues -- 2.60459 2.60927 2.67136 2.70071 2.87020 Alpha virt. eigenvalues -- 3.05003 4.12012 4.22894 4.27926 4.28734 Alpha virt. eigenvalues -- 4.43248 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789068 0.546377 0.369503 -0.045299 0.564562 -0.026902 2 C 0.546377 4.789078 -0.045300 0.369503 -0.043048 0.005469 3 H 0.369503 -0.045300 0.617449 -0.008005 -0.059614 -0.007312 4 H -0.045299 0.369503 -0.008005 0.617449 0.006654 -0.000159 5 C 0.564562 -0.043048 -0.059614 0.006654 5.097600 0.362274 6 H -0.026902 0.005469 -0.007312 -0.000159 0.362274 0.573355 7 H -0.029610 -0.013392 0.005451 -0.000012 0.370662 -0.043174 8 C -0.043049 0.564559 0.006654 -0.059614 -0.030617 0.000390 9 H 0.005469 -0.026902 -0.000159 -0.007312 0.000390 -0.000007 10 H -0.013393 -0.029610 -0.000012 0.005451 0.005835 -0.000092 11 C -0.013591 -0.022205 0.000601 -0.000100 0.090580 -0.004594 12 H -0.002514 0.000449 0.000399 -0.000006 -0.007001 -0.000780 13 H 0.000309 0.000523 -0.000044 0.000006 -0.008621 0.000387 14 H 0.000523 0.000309 0.000006 -0.000044 0.000867 -0.000025 15 C -0.022205 -0.013596 -0.000100 0.000601 -0.014184 0.000937 16 H 0.000449 -0.002514 -0.000006 0.000399 0.000600 -0.000024 7 8 9 10 11 12 1 C -0.029610 -0.043049 0.005469 -0.013393 -0.013591 -0.002514 2 C -0.013392 0.564559 -0.026902 -0.029610 -0.022205 0.000449 3 H 0.005451 0.006654 -0.000159 -0.000012 0.000601 0.000399 4 H -0.000012 -0.059614 -0.007312 0.005451 -0.000100 -0.000006 5 C 0.370662 -0.030617 0.000390 0.005835 0.090580 -0.007001 6 H -0.043174 0.000390 -0.000007 -0.000092 -0.004594 -0.000780 7 H 0.564545 0.005834 -0.000092 0.005134 -0.013425 0.000916 8 C 0.005834 5.097606 0.362273 0.370663 -0.014186 0.000600 9 H -0.000092 0.362273 0.573357 -0.043173 0.000938 -0.000024 10 H 0.005134 0.370663 -0.043173 0.564547 -0.006334 -0.000001 11 C -0.013425 -0.014186 0.000938 -0.006334 5.022955 0.382179 12 H 0.000916 0.000600 -0.000024 -0.000001 0.382179 0.553314 13 H -0.002764 0.000867 -0.000025 0.000433 0.376826 -0.042362 14 H 0.000433 -0.008624 0.000387 -0.002765 -0.038179 0.004827 15 C -0.006332 0.090587 -0.004595 -0.013428 0.570332 -0.034304 16 H -0.000001 -0.007003 -0.000780 0.000917 -0.034304 -0.007938 13 14 15 16 1 C 0.000309 0.000523 -0.022205 0.000449 2 C 0.000523 0.000309 -0.013596 -0.002514 3 H -0.000044 0.000006 -0.000100 -0.000006 4 H 0.000006 -0.000044 0.000601 0.000399 5 C -0.008621 0.000867 -0.014184 0.000600 6 H 0.000387 -0.000025 0.000937 -0.000024 7 H -0.002764 0.000433 -0.006332 -0.000001 8 C 0.000867 -0.008624 0.090587 -0.007003 9 H -0.000025 0.000387 -0.004595 -0.000780 10 H 0.000433 -0.002765 -0.013428 0.000917 11 C 0.376826 -0.038179 0.570332 -0.034304 12 H -0.042362 0.004827 -0.034304 -0.007938 13 H 0.570626 -0.008119 -0.038180 0.004827 14 H -0.008119 0.570624 0.376826 -0.042362 15 C -0.038180 0.376826 5.022951 0.382178 16 H 0.004827 -0.042362 0.382178 0.553317 Mulliken charges: 1 1 C -0.079697 2 C -0.079699 3 H 0.120489 4 H 0.120489 5 C -0.336939 6 H 0.140255 7 H 0.155825 8 C -0.336940 9 H 0.140255 10 H 0.155827 11 C -0.297492 12 H 0.152243 13 H 0.145312 14 H 0.145317 15 C -0.297489 16 H 0.152243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040792 2 C 0.040790 5 C -0.040859 8 C -0.040857 11 C 0.000063 15 C 0.000071 APT charges: 1 1 C -0.060591 2 C -0.060604 3 H 0.005079 4 H 0.005080 5 C 0.067016 6 H 0.002061 7 H -0.004458 8 C 0.067028 9 H 0.002061 10 H -0.004464 11 C -0.008342 12 H -0.005103 13 H 0.004335 14 H 0.004341 15 C -0.008330 16 H -0.005110 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055513 2 C -0.055523 5 C 0.064619 8 C 0.064625 11 C -0.009110 15 C -0.009099 Electronic spatial extent (au): = 615.2098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3942 Y= 0.0000 Z= -0.0064 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6376 YY= -35.6283 ZZ= -36.6993 XY= 0.0002 XZ= -2.5898 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9825 YY= 2.0268 ZZ= 0.9557 XY= 0.0002 XZ= -2.5898 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6417 YYY= 0.0000 ZZZ= -0.1712 XYY= 1.1164 XXY= 0.0002 XXZ= 1.8801 XZZ= 1.1873 YZZ= -0.0002 YYZ= 1.1642 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2516 YYYY= -313.5905 ZZZZ= -102.5870 XXXY= 0.0006 XXXZ= -16.8156 YYYX= 0.0009 YYYZ= -0.0004 ZZZX= -2.7282 ZZZY= 0.0003 XXYY= -122.2963 XXZZ= -82.8254 YYZZ= -71.9602 XXYZ= 0.0000 YYXZ= -4.1439 ZZXY= -0.0002 N-N= 2.239769101563D+02 E-N=-9.900781376284D+02 KE= 2.321594564199D+02 Exact polarizability: 76.083 0.000 80.747 -6.787 0.000 50.528 Approx polarizability: 130.599 -0.001 137.839 -12.373 0.001 74.223 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -524.9845 -6.2720 0.0003 0.0009 0.0009 10.3439 Low frequencies --- 19.8537 135.8520 203.7845 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9395136 3.0775086 0.8394696 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -524.9842 135.7968 203.7715 Red. masses -- 8.2382 2.1666 3.9498 Frc consts -- 1.3377 0.0235 0.0966 IR Inten -- 5.7947 0.7229 0.9937 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.02 -0.02 0.02 0.04 0.10 0.05 0.06 2 6 0.01 -0.07 0.02 0.02 0.02 -0.04 -0.10 0.05 -0.06 3 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 0.20 0.04 0.13 4 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 -0.20 0.04 -0.13 5 6 0.36 0.12 0.11 -0.09 -0.06 0.05 0.22 0.12 0.11 6 1 0.24 0.10 0.06 -0.10 -0.06 0.13 0.31 0.13 0.15 7 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 0.07 0.01 8 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 -0.22 0.12 -0.11 9 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 -0.31 0.13 -0.15 10 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 0.07 -0.01 11 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 -0.06 -0.16 -0.12 12 1 0.13 0.04 0.02 0.21 -0.20 -0.29 0.08 -0.29 -0.18 13 1 0.09 0.05 0.06 0.06 0.29 -0.35 -0.04 -0.02 -0.21 14 1 0.09 -0.05 0.06 -0.06 0.29 0.35 0.04 -0.02 0.21 15 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 0.06 -0.16 0.12 16 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 -0.08 -0.29 0.18 4 5 6 A A A Frequencies -- 284.4872 377.1241 404.6930 Red. masses -- 2.7213 2.5726 2.8934 Frc consts -- 0.1298 0.2156 0.2792 IR Inten -- 0.3295 0.1092 2.3304 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 2 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 0.06 0.05 3 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 4 1 0.37 0.03 0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 5 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 0.04 0.04 0.02 6 1 -0.03 0.03 -0.28 0.06 0.20 -0.33 -0.12 0.02 -0.07 7 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.29 0.09 0.13 8 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.02 9 1 -0.03 -0.03 -0.28 0.06 -0.20 -0.33 0.12 0.02 0.07 10 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 11 6 -0.10 0.00 0.07 0.08 0.00 0.01 0.25 -0.10 0.07 12 1 -0.27 -0.01 0.05 0.11 -0.01 0.01 0.35 -0.08 0.09 13 1 0.01 0.00 0.14 0.04 -0.01 -0.01 0.31 -0.04 0.07 14 1 0.01 0.00 0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.06 15 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 16 1 -0.27 0.01 0.05 0.11 0.01 0.01 -0.35 -0.08 -0.09 7 8 9 A A A Frequencies -- 490.5035 591.2453 624.0564 Red. masses -- 2.5094 2.0017 1.0935 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6225 0.0137 1.6080 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 0.10 0.11 -0.11 -0.02 0.00 0.01 2 6 -0.14 0.00 -0.14 -0.10 0.11 0.11 -0.02 0.00 0.01 3 1 0.40 0.04 0.34 0.21 0.02 -0.10 -0.04 -0.01 0.00 4 1 -0.40 0.04 -0.34 -0.21 0.02 0.10 -0.04 0.01 0.00 5 6 -0.08 0.02 -0.09 0.03 -0.07 -0.06 0.00 0.00 0.02 6 1 0.06 0.03 -0.09 -0.12 -0.04 0.33 0.02 0.01 0.06 7 1 -0.31 0.09 -0.14 0.08 -0.48 -0.21 -0.02 -0.02 0.00 8 6 0.08 0.02 0.09 -0.03 -0.07 0.06 0.00 0.00 0.02 9 1 -0.06 0.03 0.09 0.12 -0.04 -0.33 0.02 -0.01 0.06 10 1 0.31 0.09 0.14 -0.08 -0.48 0.21 -0.02 0.02 0.00 11 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 1 0.03 0.00 0.06 -0.03 0.00 0.00 -0.47 0.06 -0.07 13 1 0.08 -0.06 0.07 0.02 -0.01 0.02 0.44 -0.06 0.24 14 1 -0.08 -0.06 -0.07 -0.02 -0.01 -0.02 0.44 0.06 0.24 15 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 16 1 -0.03 0.00 -0.06 0.03 0.00 0.00 -0.47 -0.06 -0.07 10 11 12 A A A Frequencies -- 696.8424 782.4921 815.2018 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2191 0.5103 0.1685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 0.12 0.03 0.06 -0.02 0.03 0.01 2 6 -0.07 0.00 -0.04 -0.12 0.03 -0.06 -0.02 -0.03 0.01 3 1 0.37 0.05 0.29 -0.12 -0.02 -0.14 -0.03 0.02 0.01 4 1 0.37 -0.05 0.29 0.12 -0.02 0.14 -0.03 -0.02 0.01 5 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 -0.01 -0.02 6 1 0.32 0.09 0.28 -0.42 -0.10 -0.31 -0.27 -0.04 -0.06 7 1 -0.19 -0.11 -0.14 0.30 0.13 0.19 -0.31 -0.15 -0.19 8 6 0.00 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.02 9 1 0.32 -0.09 0.28 0.42 -0.10 0.31 -0.27 0.04 -0.06 10 1 -0.19 0.11 -0.14 -0.30 0.13 -0.19 -0.31 0.15 -0.19 11 6 0.02 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.04 0.02 12 1 0.02 0.00 0.01 -0.02 -0.01 -0.03 0.33 -0.05 0.06 13 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 0.34 0.14 0.09 14 1 -0.02 0.01 0.00 0.10 0.01 0.05 0.34 -0.14 0.09 15 6 0.02 0.00 0.02 0.04 0.01 0.01 0.02 0.04 0.02 16 1 0.02 0.00 0.01 0.02 -0.01 0.03 0.33 0.05 0.06 13 14 15 A A A Frequencies -- 855.2934 910.3148 951.6103 Red. masses -- 1.0297 1.1533 1.3758 Frc consts -- 0.4438 0.5631 0.7341 IR Inten -- 0.2463 13.8151 17.0458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 2 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 3 1 0.00 0.01 0.00 -0.03 -0.03 -0.05 -0.23 -0.10 -0.27 4 1 0.00 -0.01 0.00 0.03 -0.03 0.05 -0.23 0.10 -0.27 5 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 6 1 -0.08 -0.01 -0.03 0.27 0.04 0.16 -0.08 0.13 0.42 7 1 -0.07 -0.03 -0.04 0.26 0.05 0.12 -0.04 -0.28 -0.18 8 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 9 1 -0.08 0.01 -0.03 -0.27 0.04 -0.16 -0.08 -0.13 0.42 10 1 -0.07 0.03 -0.04 -0.26 0.05 -0.12 -0.04 0.28 -0.18 11 6 0.01 -0.01 -0.03 0.07 0.01 0.02 0.02 0.01 0.01 12 1 0.08 0.43 0.25 -0.36 -0.12 -0.11 -0.09 -0.04 -0.03 13 1 -0.12 -0.43 0.18 -0.34 -0.11 -0.14 -0.14 -0.04 -0.05 14 1 -0.12 0.43 0.18 0.34 -0.11 0.14 -0.14 0.04 -0.05 15 6 0.01 0.01 -0.03 -0.07 0.01 -0.02 0.02 -0.01 0.01 16 1 0.08 -0.43 0.25 0.36 -0.12 0.11 -0.09 0.04 -0.03 16 17 18 A A A Frequencies -- 971.5168 984.5830 992.4532 Red. masses -- 1.2874 1.3172 1.1331 Frc consts -- 0.7159 0.7523 0.6576 IR Inten -- 0.1552 2.8284 1.9988 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.00 -0.01 2 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.00 0.01 3 1 -0.30 -0.07 -0.16 0.25 0.04 0.19 0.12 -0.01 0.06 4 1 -0.30 0.07 -0.16 -0.25 0.04 -0.19 -0.12 -0.01 -0.06 5 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.04 -0.01 -0.02 6 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.14 0.01 0.05 7 1 -0.20 0.07 -0.07 -0.22 -0.02 -0.07 0.19 0.05 0.08 8 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.04 -0.01 0.02 9 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.14 0.01 -0.05 10 1 -0.20 -0.07 -0.07 0.22 -0.02 0.07 -0.19 0.05 -0.08 11 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 0.00 0.04 12 1 0.10 0.04 0.05 -0.06 -0.07 -0.03 0.53 0.00 0.11 13 1 0.05 0.01 0.03 -0.39 -0.07 -0.17 -0.29 0.06 -0.16 14 1 0.05 -0.01 0.03 0.39 -0.07 0.17 0.29 0.05 0.16 15 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 0.00 -0.04 16 1 0.10 -0.04 0.05 0.06 -0.07 0.03 -0.53 0.00 -0.11 19 20 21 A A A Frequencies -- 1010.9694 1016.8300 1110.3290 Red. masses -- 1.1860 1.1253 1.6494 Frc consts -- 0.7142 0.6855 1.1981 IR Inten -- 27.8809 5.3522 1.4925 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 2 6 0.01 -0.01 0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 3 1 0.08 -0.07 0.01 0.39 0.08 0.31 -0.16 0.55 0.04 4 1 0.08 0.07 0.01 -0.39 0.08 -0.31 -0.16 -0.55 0.04 5 6 -0.06 0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 6 1 0.09 0.06 0.19 -0.01 -0.03 -0.08 0.15 0.05 0.01 7 1 0.45 -0.02 0.13 0.34 0.11 0.18 -0.18 0.25 0.10 8 6 -0.06 -0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 9 1 0.09 -0.06 0.19 0.01 -0.03 0.08 0.15 -0.05 0.01 10 1 0.45 0.02 0.13 -0.34 0.11 -0.18 -0.18 -0.25 0.10 11 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 12 1 0.30 0.13 0.09 -0.13 0.02 -0.03 0.05 0.04 0.02 13 1 0.28 0.09 0.11 0.22 0.02 0.10 0.08 0.04 0.03 14 1 0.28 -0.09 0.11 -0.22 0.03 -0.10 0.08 -0.04 0.03 15 6 -0.05 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 16 1 0.30 -0.13 0.09 0.13 0.02 0.03 0.05 -0.04 0.02 22 23 24 A A A Frequencies -- 1114.6094 1255.4697 1260.5099 Red. masses -- 1.5295 1.4108 1.7931 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4965 0.0409 0.1189 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 2 6 -0.02 0.08 0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 3 1 -0.12 0.32 0.02 -0.06 0.09 0.05 0.09 -0.26 -0.15 4 1 0.12 0.32 -0.02 0.06 0.09 -0.05 0.09 0.26 -0.15 5 6 0.03 -0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 6 1 0.38 -0.13 -0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 7 1 -0.22 0.21 0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 8 6 -0.03 -0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 9 1 -0.38 -0.13 0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 10 1 0.22 0.21 -0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 11 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.16 0.00 12 1 -0.01 0.00 0.00 -0.09 -0.45 -0.15 0.00 0.37 0.10 13 1 -0.01 -0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 14 1 0.01 -0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 15 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.16 0.00 16 1 0.01 0.00 0.00 0.09 -0.45 0.15 0.00 -0.37 0.10 25 26 27 A A A Frequencies -- 1281.3638 1326.9295 1454.9666 Red. masses -- 1.4707 1.5034 1.2177 Frc consts -- 1.4227 1.5596 1.5187 IR Inten -- 0.2767 1.5198 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.08 -0.05 0.01 0.06 -0.05 0.06 0.06 2 6 0.05 -0.02 -0.08 -0.05 -0.01 0.06 0.05 0.06 -0.06 3 1 -0.23 0.42 0.24 -0.21 0.41 0.22 0.11 -0.34 -0.09 4 1 0.23 0.42 -0.24 -0.21 -0.41 0.22 -0.11 -0.34 0.09 5 6 0.06 0.00 -0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 6 1 -0.05 -0.01 -0.04 -0.03 -0.02 -0.08 0.20 -0.05 -0.40 7 1 0.25 -0.27 -0.14 0.19 -0.23 -0.12 0.10 -0.36 -0.10 8 6 -0.06 0.00 0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 9 1 0.05 -0.01 0.04 -0.03 0.02 -0.08 -0.20 -0.05 0.40 10 1 -0.25 -0.27 0.14 0.19 0.23 -0.12 -0.10 -0.36 0.10 11 6 0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 12 1 0.02 0.09 0.03 -0.08 0.21 0.05 -0.01 0.00 0.00 13 1 -0.08 -0.12 0.00 -0.05 0.20 -0.09 -0.01 0.00 0.00 14 1 0.08 -0.12 0.00 -0.05 -0.20 -0.09 0.01 0.00 0.00 15 6 -0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 16 1 -0.02 0.09 -0.03 -0.08 -0.21 0.05 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4564 1514.3342 1567.9568 Red. masses -- 1.1082 1.6327 1.4340 Frc consts -- 1.4544 2.2060 2.0771 IR Inten -- 1.1762 6.8583 2.5631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.16 0.01 0.02 -0.05 -0.02 2 6 0.00 0.00 0.00 -0.02 -0.16 0.01 0.02 0.05 -0.02 3 1 0.00 0.01 0.00 0.15 -0.22 -0.13 -0.04 0.06 0.01 4 1 0.00 0.01 0.00 0.15 0.22 -0.13 -0.04 -0.06 0.01 5 6 0.00 0.00 0.00 -0.03 -0.01 0.04 -0.03 0.05 0.04 6 1 0.00 0.00 0.00 0.27 -0.05 -0.41 0.10 0.02 -0.25 7 1 0.01 0.00 0.00 0.08 -0.30 -0.05 0.03 -0.32 -0.09 8 6 0.00 0.00 0.00 -0.03 0.01 0.04 -0.03 -0.05 0.04 9 1 0.00 0.00 0.00 0.27 0.05 -0.41 0.10 -0.02 -0.25 10 1 -0.01 0.00 0.00 0.08 0.30 -0.05 0.03 0.32 -0.09 11 6 0.01 -0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 -0.01 12 1 -0.19 0.40 0.24 -0.09 0.11 0.06 0.18 -0.27 -0.20 13 1 -0.02 0.38 -0.31 -0.03 0.11 -0.10 0.03 -0.27 0.27 14 1 0.02 0.38 0.31 -0.03 -0.11 -0.10 0.03 0.27 0.27 15 6 -0.01 -0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 -0.01 16 1 0.19 0.40 -0.24 -0.09 -0.11 0.06 0.18 0.27 -0.20 31 32 33 A A A Frequencies -- 1613.4727 1617.2800 3152.8191 Red. masses -- 2.4786 2.3653 1.0816 Frc consts -- 3.8018 3.6450 6.3342 IR Inten -- 1.3575 0.6244 4.0107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.16 0.04 -0.11 0.10 0.11 0.03 0.03 -0.04 2 6 -0.06 -0.16 0.04 0.11 0.10 -0.11 -0.03 0.03 0.04 3 1 0.10 -0.14 -0.05 0.09 -0.37 -0.04 -0.34 -0.31 0.49 4 1 0.10 0.14 -0.05 -0.09 -0.37 0.04 0.34 -0.31 -0.49 5 6 0.06 -0.09 -0.06 0.10 -0.10 -0.10 0.00 -0.01 0.00 6 1 -0.07 -0.07 0.21 -0.16 -0.08 0.33 -0.01 0.20 -0.02 7 1 -0.06 0.36 0.07 -0.06 0.38 0.03 -0.02 -0.03 0.06 8 6 0.06 0.09 -0.06 -0.10 -0.10 0.10 0.00 -0.01 0.00 9 1 -0.07 0.07 0.22 0.16 -0.08 -0.33 0.01 0.20 0.02 10 1 -0.06 -0.36 0.07 0.06 0.38 -0.03 0.02 -0.03 -0.06 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 -0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 13 1 -0.04 -0.21 0.23 -0.01 0.00 -0.01 0.02 -0.02 -0.03 14 1 -0.04 0.21 0.23 0.01 0.00 0.01 -0.02 -0.02 0.03 15 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.11 0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 34 35 36 A A A Frequencies -- 3162.2374 3163.1622 3170.4366 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2759 6.2877 IR Inten -- 2.9865 23.2271 26.9132 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 2 6 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 3 1 -0.05 -0.05 0.07 -0.19 -0.18 0.28 0.08 0.07 -0.12 4 1 0.05 -0.05 -0.07 -0.19 0.18 0.28 -0.08 0.07 0.12 5 6 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 6 1 0.01 -0.15 0.02 -0.02 0.48 -0.06 -0.02 0.51 -0.06 7 1 0.04 0.05 -0.13 -0.10 -0.12 0.29 -0.12 -0.15 0.35 8 6 0.01 0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.03 0.03 9 1 -0.01 -0.15 -0.02 -0.02 -0.48 -0.06 0.02 0.51 0.06 10 1 -0.04 0.05 0.13 -0.10 0.12 0.29 0.12 -0.15 -0.35 11 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 12 1 0.05 0.19 -0.34 -0.01 -0.03 0.05 0.02 0.07 -0.12 13 1 -0.24 0.27 0.41 0.03 -0.04 -0.06 -0.08 0.09 0.13 14 1 0.24 0.27 -0.41 0.03 0.04 -0.06 0.08 0.09 -0.14 15 6 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 16 1 -0.05 0.19 0.34 -0.01 0.03 0.05 -0.02 0.07 0.12 37 38 39 A A A Frequencies -- 3174.4615 3177.5018 3239.1054 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3326 6.4426 6.8886 IR Inten -- 10.6502 7.5617 1.0695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 0.02 -0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 3 1 0.10 0.09 -0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 4 1 0.10 -0.09 -0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 5 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 6 1 0.00 -0.01 0.00 0.01 -0.28 0.03 -0.01 0.16 -0.02 7 1 -0.01 -0.02 0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 8 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 9 1 0.00 0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.02 10 1 -0.01 0.02 0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 11 6 -0.02 0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 12 1 -0.05 -0.20 0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 13 1 0.24 -0.26 -0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 14 1 0.24 0.26 -0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 15 6 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 16 1 -0.05 0.20 0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 40 41 42 A A A Frequencies -- 3244.7095 3247.1844 3263.4537 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0076 IR Inten -- 8.1871 15.9445 22.2551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.04 0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 4 1 -0.04 0.04 0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 5 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 6 1 0.03 -0.43 0.04 0.02 -0.38 0.03 0.00 0.05 0.00 7 1 -0.17 -0.19 0.48 -0.16 -0.18 0.47 0.02 0.02 -0.06 8 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 0.01 0.01 9 1 0.03 0.43 0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 10 1 -0.17 0.19 0.48 0.16 -0.18 -0.47 0.02 -0.02 -0.06 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 12 1 0.01 0.04 -0.07 -0.02 -0.10 0.17 0.06 0.28 -0.48 13 1 0.02 -0.02 -0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 14 1 0.02 0.02 -0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 15 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 16 1 0.01 -0.04 -0.07 0.02 -0.10 -0.17 0.06 -0.28 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.77851 521.97146 800.25503 X 0.99977 0.00001 -0.02153 Y -0.00001 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16594 0.10823 Rotational constants (GHZ): 4.34063 3.45755 2.25521 1 imaginary frequencies ignored. Zero-point vibrational energy 369075.1 (Joules/Mol) 88.21106 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.38 293.18 409.31 542.60 582.26 (Kelvin) 705.72 850.67 897.88 1002.60 1125.83 1172.89 1230.57 1309.74 1369.15 1397.79 1416.59 1427.92 1454.56 1462.99 1597.51 1603.67 1806.34 1813.59 1843.59 1909.15 2093.37 2147.31 2178.79 2255.94 2321.42 2326.90 4536.20 4549.75 4551.08 4561.55 4567.34 4571.71 4660.34 4668.41 4671.97 4695.38 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.803 77.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.461 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872313D-51 -51.059328 -117.568447 Total V=0 0.397879D+14 13.599751 31.314585 Vib (Bot) 0.200060D-63 -63.698840 -146.672000 Vib (Bot) 1 0.149903D+01 0.175809 0.404815 Vib (Bot) 2 0.977102D+00 -0.010060 -0.023165 Vib (Bot) 3 0.674209D+00 -0.171205 -0.394215 Vib (Bot) 4 0.480394D+00 -0.318402 -0.733148 Vib (Bot) 5 0.438906D+00 -0.357629 -0.823471 Vib (Bot) 6 0.337884D+00 -0.471233 -1.085054 Vib (Bot) 7 0.254823D+00 -0.593762 -1.367188 Vib (V=0) 0.912513D+01 0.960239 2.211032 Vib (V=0) 1 0.208021D+01 0.318108 0.732471 Vib (V=0) 2 0.159760D+01 0.203468 0.468503 Vib (V=0) 3 0.133938D+01 0.126904 0.292206 Vib (V=0) 4 0.119338D+01 0.076780 0.176791 Vib (V=0) 5 0.116531D+01 0.066442 0.152988 Vib (V=0) 6 0.110346D+01 0.042757 0.098452 Vib (V=0) 7 0.106119D+01 0.025793 0.059391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149182D+06 5.173715 11.912919 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000990 -0.000000195 0.000000668 2 6 0.000000583 0.000000514 -0.000000568 3 1 0.000001018 -0.000000306 0.000000748 4 1 0.000000783 -0.000000227 0.000000197 5 6 0.000000098 0.000000713 -0.000001829 6 1 0.000000355 -0.000000113 0.000000122 7 1 -0.000000266 -0.000000040 -0.000000422 8 6 0.000000397 0.000000425 0.000001810 9 1 0.000000148 -0.000000099 -0.000000355 10 1 0.000000102 -0.000000350 -0.000000915 11 6 -0.000000983 -0.000000498 0.000000548 12 1 -0.000000127 -0.000000100 0.000001184 13 1 -0.000000947 0.000000402 -0.000000111 14 1 -0.000000793 0.000000533 -0.000000380 15 6 -0.000000645 -0.000000814 -0.000000711 16 1 -0.000000713 0.000000153 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001829 RMS 0.000000661 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000427 RMS 0.000000175 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02410 0.00128 0.00491 0.00520 0.00619 Eigenvalues --- 0.00993 0.01281 0.01397 0.01591 0.01636 Eigenvalues --- 0.01757 0.01831 0.01909 0.02006 0.02293 Eigenvalues --- 0.02647 0.03641 0.04320 0.04576 0.04679 Eigenvalues --- 0.05114 0.05234 0.05444 0.06528 0.08501 Eigenvalues --- 0.12252 0.12405 0.15099 0.26576 0.30676 Eigenvalues --- 0.32174 0.33132 0.33788 0.34934 0.35383 Eigenvalues --- 0.35760 0.36067 0.36156 0.36694 0.44377 Eigenvalues --- 0.44932 0.49863 Eigenvectors required to have negative eigenvalues: R14 R8 R9 R16 D53 1 0.48472 0.47537 0.19391 0.18187 0.17861 D58 D12 A25 D6 A14 1 -0.16740 -0.16489 0.15794 0.15414 0.15153 Angle between quadratic step and forces= 63.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65920 0.00000 0.00000 0.00000 0.00000 2.65920 R2 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R3 2.61358 0.00000 0.00000 0.00000 0.00000 2.61359 R4 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R5 2.61359 0.00000 0.00000 0.00000 0.00000 2.61358 R6 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R7 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R8 4.29413 0.00000 0.00000 -0.00008 -0.00008 4.29405 R9 4.58235 0.00000 0.00000 -0.00003 -0.00003 4.58232 R10 5.80584 0.00000 0.00000 0.00001 0.00001 5.80586 R11 4.49733 0.00000 0.00000 -0.00001 -0.00001 4.49732 R12 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R13 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R14 4.29398 0.00000 0.00000 0.00007 0.00007 4.29406 R15 4.49732 0.00000 0.00000 0.00001 0.00001 4.49732 R16 4.58230 0.00000 0.00000 0.00002 0.00002 4.58232 R17 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R18 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R19 2.61911 0.00000 0.00000 0.00000 0.00000 2.61911 R20 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R21 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 A1 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A2 2.12987 0.00000 0.00000 0.00000 0.00000 2.12987 A3 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A4 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A5 2.12986 0.00000 0.00000 0.00001 0.00001 2.12987 A6 2.07115 0.00000 0.00000 0.00000 0.00000 2.07115 A7 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A8 2.10593 0.00000 0.00000 -0.00001 -0.00001 2.10592 A9 1.78500 0.00000 0.00000 0.00000 0.00000 1.78500 A10 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A11 1.82344 0.00000 0.00000 0.00000 0.00000 1.82344 A12 1.47756 0.00000 0.00000 0.00002 0.00002 1.47758 A13 2.78832 0.00000 0.00000 0.00002 0.00002 2.78834 A14 1.19633 0.00000 0.00000 -0.00003 -0.00003 1.19630 A15 0.89564 0.00000 0.00000 -0.00003 -0.00003 0.89562 A16 1.48776 0.00000 0.00000 -0.00005 -0.00005 1.48771 A17 0.63810 0.00000 0.00000 0.00000 0.00000 0.63810 A18 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A19 2.10591 0.00000 0.00000 0.00001 0.00001 2.10592 A20 1.78501 0.00000 0.00000 0.00000 0.00000 1.78500 A21 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A22 1.82344 0.00000 0.00000 0.00000 0.00000 1.82344 A23 1.47760 0.00000 0.00000 -0.00002 -0.00002 1.47758 A24 1.48766 0.00000 0.00000 0.00005 0.00005 1.48772 A25 1.20270 0.00000 0.00000 0.00002 0.00002 1.20272 A26 1.59353 0.00000 0.00000 0.00002 0.00002 1.59354 A27 1.58445 0.00000 0.00000 -0.00002 -0.00002 1.58444 A28 1.90443 0.00000 0.00000 0.00002 0.00002 1.90445 A29 1.72630 0.00000 0.00000 -0.00002 -0.00002 1.72628 A30 2.00996 0.00000 0.00000 0.00000 0.00000 2.00995 A31 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A32 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A33 1.90446 0.00000 0.00000 -0.00001 -0.00001 1.90445 A34 1.58441 0.00000 0.00000 0.00002 0.00002 1.58444 A35 1.59356 0.00000 0.00000 -0.00002 -0.00002 1.59354 A36 1.72626 0.00000 0.00000 0.00002 0.00002 1.72628 A37 2.04136 0.00000 0.00000 -0.00003 -0.00003 2.04133 A38 2.09416 0.00000 0.00000 0.00000 0.00000 2.09416 A39 2.09530 0.00000 0.00000 0.00000 0.00000 2.09531 A40 2.00995 0.00000 0.00000 0.00000 0.00000 2.00995 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 2.90351 0.00000 0.00000 0.00003 0.00003 2.90353 D3 -2.90355 0.00000 0.00000 0.00003 0.00003 -2.90353 D4 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D5 3.01603 0.00000 0.00000 0.00001 0.00001 3.01604 D6 -0.57852 0.00000 0.00000 -0.00002 -0.00002 -0.57854 D7 1.01047 0.00000 0.00000 0.00000 0.00000 1.01048 D8 0.11422 0.00000 0.00000 0.00002 0.00002 0.11424 D9 2.80286 0.00000 0.00000 -0.00001 -0.00001 2.80285 D10 -1.89133 0.00000 0.00000 0.00001 0.00001 -1.89132 D11 -3.01605 0.00000 0.00000 0.00001 0.00001 -3.01604 D12 0.57856 0.00000 0.00000 -0.00002 -0.00002 0.57854 D13 -1.01048 0.00000 0.00000 0.00001 0.00001 -1.01048 D14 -0.11426 0.00000 0.00000 0.00002 0.00002 -0.11424 D15 -2.80284 0.00000 0.00000 -0.00001 -0.00001 -2.80285 D16 1.89130 0.00000 0.00000 0.00002 0.00002 1.89132 D17 1.86924 0.00000 0.00000 -0.00001 -0.00001 1.86923 D18 2.13117 0.00000 0.00000 0.00004 0.00004 2.13122 D19 -1.70177 0.00000 0.00000 -0.00004 -0.00004 -1.70181 D20 -1.43984 0.00000 0.00000 0.00001 0.00001 -1.43982 D21 1.27562 0.00000 0.00000 -0.00007 -0.00007 1.27555 D22 -2.99710 0.00000 0.00000 -0.00008 -0.00008 -2.99718 D23 -0.86328 0.00000 0.00000 -0.00008 -0.00008 -0.86336 D24 -0.92012 0.00000 0.00000 -0.00007 -0.00007 -0.92019 D25 1.09035 0.00000 0.00000 -0.00008 -0.00008 1.09027 D26 -3.05902 0.00000 0.00000 -0.00008 -0.00008 -3.05910 D27 -2.90876 0.00000 0.00000 -0.00007 -0.00007 -2.90883 D28 -0.89829 0.00000 0.00000 -0.00008 -0.00008 -0.89837 D29 1.23552 0.00000 0.00000 -0.00008 -0.00008 1.23544 D30 -2.13126 0.00000 0.00000 0.00004 0.00004 -2.13121 D31 -1.76480 0.00000 0.00000 0.00002 0.00002 -1.76478 D32 1.43981 0.00000 0.00000 0.00002 0.00002 1.43983 D33 1.80626 0.00000 0.00000 -0.00001 -0.00001 1.80625 D34 0.86344 0.00000 0.00000 -0.00008 -0.00008 0.86336 D35 2.99725 0.00000 0.00000 -0.00008 -0.00008 2.99717 D36 -1.27548 0.00000 0.00000 -0.00008 -0.00008 -1.27555 D37 3.05918 0.00000 0.00000 -0.00008 -0.00008 3.05909 D38 -1.09020 0.00000 0.00000 -0.00008 -0.00008 -1.09028 D39 0.92026 0.00000 0.00000 -0.00007 -0.00007 0.92018 D40 -1.23536 0.00000 0.00000 -0.00009 -0.00009 -1.23545 D41 0.89845 0.00000 0.00000 -0.00008 -0.00008 0.89837 D42 2.90891 0.00000 0.00000 -0.00008 -0.00008 2.90883 D43 2.01470 0.00000 0.00000 -0.00008 -0.00008 2.01462 D44 -0.26162 0.00000 0.00000 -0.00009 -0.00009 -0.26170 D45 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D46 -1.78927 0.00000 0.00000 0.00007 0.00007 -1.78920 D47 1.80112 0.00000 0.00000 0.00006 0.00006 1.80118 D48 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00000 D49 -1.34981 0.00000 0.00000 0.00006 0.00006 -1.34975 D50 2.24059 0.00000 0.00000 0.00005 0.00005 2.24063 D51 -1.80124 0.00000 0.00000 0.00006 0.00006 -1.80117 D52 -2.24068 0.00000 0.00000 0.00005 0.00005 -2.24063 D53 2.69277 0.00000 0.00000 0.00004 0.00004 2.69281 D54 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D55 1.78913 0.00000 0.00000 0.00008 0.00008 1.78920 D56 1.34968 0.00000 0.00000 0.00007 0.00007 1.34975 D57 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D58 -2.69285 0.00000 0.00000 0.00005 0.00005 -2.69281 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.936104D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,5) 1.383 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0873 -DE/DX = 0.0 ! ! R7 R(5,7) 1.084 -DE/DX = 0.0 ! ! R8 R(5,11) 2.2724 -DE/DX = 0.0 ! ! R9 R(7,11) 2.4249 -DE/DX = 0.0 ! ! R10 R(7,12) 3.0723 -DE/DX = 0.0 ! ! R11 R(7,13) 2.3799 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0873 -DE/DX = 0.0 ! ! R13 R(8,10) 1.084 -DE/DX = 0.0 ! ! R14 R(8,15) 2.2723 -DE/DX = 0.0 ! ! R15 R(10,14) 2.3799 -DE/DX = 0.0 ! ! R16 R(10,15) 2.4248 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0842 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R19 R(11,15) 1.386 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0863 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9106 -DE/DX = 0.0 ! ! A2 A(2,1,5) 122.0326 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.668 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9105 -DE/DX = 0.0 ! ! A5 A(1,2,8) 122.032 -DE/DX = 0.0 ! ! A6 A(4,2,8) 118.6683 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.0263 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.6608 -DE/DX = 0.0 ! ! A9 A(1,5,11) 102.273 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.4863 -DE/DX = 0.0 ! ! A11 A(6,5,11) 104.4754 -DE/DX = 0.0 ! ! A12 A(7,5,11) 84.6577 -DE/DX = 0.0 ! ! A13 L(5,7,11,8,-1) 159.7591 -DE/DX = 0.0 ! ! A14 L(5,7,11,8,-2) 68.5445 -DE/DX = 0.0 ! ! A15 A(5,7,12) 51.3166 -DE/DX = 0.0 ! ! A16 A(5,7,13) 85.2425 -DE/DX = 0.0 ! ! A17 A(12,7,13) 36.5606 -DE/DX = 0.0 ! ! A18 A(2,8,9) 120.026 -DE/DX = 0.0 ! ! A19 A(2,8,10) 120.66 -DE/DX = 0.0 ! ! A20 A(2,8,15) 102.2734 -DE/DX = 0.0 ! ! A21 A(9,8,10) 114.4861 -DE/DX = 0.0 ! ! A22 A(9,8,15) 104.4756 -DE/DX = 0.0 ! ! A23 A(10,8,15) 84.66 -DE/DX = 0.0 ! ! A24 A(8,10,14) 85.2368 -DE/DX = 0.0 ! ! A25 A(8,10,15) 68.9096 -DE/DX = 0.0 ! ! A26 A(5,11,12) 91.3024 -DE/DX = 0.0 ! ! A27 A(5,11,13) 90.7825 -DE/DX = 0.0 ! ! A28 A(5,11,15) 109.116 -DE/DX = 0.0 ! ! A29 A(7,11,15) 98.9097 -DE/DX = 0.0 ! ! A30 A(12,11,13) 115.162 -DE/DX = 0.0 ! ! A31 A(12,11,15) 120.0525 -DE/DX = 0.0 ! ! A32 A(13,11,15) 119.9863 -DE/DX = 0.0 ! ! A33 A(8,15,11) 109.1177 -DE/DX = 0.0 ! ! A34 A(8,15,14) 90.7802 -DE/DX = 0.0 ! ! A35 A(8,15,16) 91.3043 -DE/DX = 0.0 ! ! A36 A(10,15,11) 98.9073 -DE/DX = 0.0 ! ! A37 A(10,15,16) 116.9612 -DE/DX = 0.0 ! ! A38 A(11,15,14) 119.9865 -DE/DX = 0.0 ! ! A39 A(11,15,16) 120.0521 -DE/DX = 0.0 ! ! A40 A(14,15,16) 115.1615 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0008 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 166.3587 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -166.3614 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.002 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 172.8058 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) -33.1469 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) 57.8958 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 6.5445 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) 160.5918 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) -108.3655 -DE/DX = 0.0 ! ! D11 D(1,2,8,9) -172.8068 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) 33.149 -DE/DX = 0.0 ! ! D13 D(1,2,8,15) -57.8965 -DE/DX = 0.0 ! ! D14 D(4,2,8,9) -6.5467 -DE/DX = 0.0 ! ! D15 D(4,2,8,10) -160.5909 -DE/DX = 0.0 ! ! D16 D(4,2,8,15) 108.3637 -DE/DX = 0.0 ! ! D17 D(1,5,7,12) 107.0996 -DE/DX = 0.0 ! ! D18 D(1,5,7,13) 122.1072 -DE/DX = 0.0 ! ! D19 D(6,5,7,12) -97.5043 -DE/DX = 0.0 ! ! D20 D(6,5,7,13) -82.4967 -DE/DX = 0.0 ! ! D21 D(1,5,11,12) 73.0877 -DE/DX = 0.0 ! ! D22 D(1,5,11,13) -171.7212 -DE/DX = 0.0 ! ! D23 D(1,5,11,15) -49.4624 -DE/DX = 0.0 ! ! D24 D(6,5,11,12) -52.7189 -DE/DX = 0.0 ! ! D25 D(6,5,11,13) 62.4723 -DE/DX = 0.0 ! ! D26 D(6,5,11,15) -175.269 -DE/DX = 0.0 ! ! D27 D(7,5,11,12) -166.6596 -DE/DX = 0.0 ! ! D28 D(7,5,11,13) -51.4684 -DE/DX = 0.0 ! ! D29 D(7,5,11,15) 70.7904 -DE/DX = 0.0 ! ! D30 D(2,8,10,14) -122.1121 -DE/DX = 0.0 ! ! D31 D(2,8,10,15) -101.1156 -DE/DX = 0.0 ! ! D32 D(9,8,10,14) 82.4948 -DE/DX = 0.0 ! ! D33 D(9,8,10,15) 103.4913 -DE/DX = 0.0 ! ! D34 D(2,8,15,11) 49.4714 -DE/DX = 0.0 ! ! D35 D(2,8,15,14) 171.7298 -DE/DX = 0.0 ! ! D36 D(2,8,15,16) -73.0795 -DE/DX = 0.0 ! ! D37 D(9,8,15,11) 175.2779 -DE/DX = 0.0 ! ! D38 D(9,8,15,14) -62.4637 -DE/DX = 0.0 ! ! D39 D(9,8,15,16) 52.727 -DE/DX = 0.0 ! ! D40 D(10,8,15,11) -70.781 -DE/DX = 0.0 ! ! D41 D(10,8,15,14) 51.4774 -DE/DX = 0.0 ! ! D42 D(10,8,15,16) 166.6681 -DE/DX = 0.0 ! ! D43 D(8,10,15,11) 115.4341 -DE/DX = 0.0 ! ! D44 D(8,10,15,16) -14.9896 -DE/DX = 0.0 ! ! D45 D(5,11,15,8) -0.005 -DE/DX = 0.0 ! ! D46 D(5,11,15,14) -102.5176 -DE/DX = 0.0 ! ! D47 D(5,11,15,16) 103.1967 -DE/DX = 0.0 ! ! D48 D(7,11,15,10) -0.0036 -DE/DX = 0.0 ! ! D49 D(7,11,15,14) -77.3382 -DE/DX = 0.0 ! ! D50 D(7,11,15,16) 128.3761 -DE/DX = 0.0 ! ! D51 D(12,11,15,8) -103.2032 -DE/DX = 0.0 ! ! D52 D(12,11,15,10) -128.3813 -DE/DX = 0.0 ! ! D53 D(12,11,15,14) 154.2841 -DE/DX = 0.0 ! ! D54 D(12,11,15,16) -0.0016 -DE/DX = 0.0 ! ! D55 D(13,11,15,8) 102.5093 -DE/DX = 0.0 ! ! D56 D(13,11,15,10) 77.3312 -DE/DX = 0.0 ! ! D57 D(13,11,15,14) -0.0034 -DE/DX = 0.0 ! ! 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Rockne Job cpu time: 0 days 0 hours 4 minutes 56.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 17:10:16 2013.