Entering Link 1 = C:\G09W\l1.exe PID= 2852. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_CN_TS_HF_3_21G_opt_f req.chk --------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g --------------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------- Cyclohexene CN TS HF 3-21G optimisation frequency ------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.0165 2.05022 -1.56322 H 3.05306 2.07368 -1.29884 H 1.90017 1.63312 -2.54169 C 1.59585 3.39431 -1.49008 H 2.46949 3.93836 -1.19738 H 1.23281 3.76553 -2.42566 C -0.77806 2.54281 0.33382 H -1.82255 2.69382 0.5103 C -0.36271 1.21564 0.26161 H -1.13003 0.48102 0.3899 C -0.01855 3.69764 0.13871 H 0.49155 4.00404 1.02799 C 0.9122 0.72362 -0.02311 H 1.53326 0.6755 0.84688 C 0.68497 -0.69237 -0.58431 N 0.5138 -1.75896 -1.00703 C -1.02778 4.78033 -0.28653 N -1.78797 5.59587 -0.60685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4103 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.3133 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.8164 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.8343 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.8542 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.3133 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.8164 calculate D2E/DX2 analytically ! ! R12 R(5,11) 2.8343 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.8542 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.3925 calculate D2E/DX2 analytically ! ! R16 R(7,11) 1.3959 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.3959 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.54 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.54 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.16 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.16 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.8654 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 104.788 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 88.0223 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.7372 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 125.003 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 111.6936 calculate D2E/DX2 analytically ! ! A7 A(4,1,14) 111.6941 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 104.788 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 112.7372 calculate D2E/DX2 analytically ! ! A10 A(1,4,11) 111.6936 calculate D2E/DX2 analytically ! ! A11 A(1,4,12) 111.6941 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 109.8654 calculate D2E/DX2 analytically ! ! A13 A(5,4,12) 88.0223 calculate D2E/DX2 analytically ! ! A14 A(6,4,12) 125.003 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 115.7358 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 115.9395 calculate D2E/DX2 analytically ! ! A17 A(9,7,11) 128.2382 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 115.7358 calculate D2E/DX2 analytically ! ! A19 A(7,9,13) 128.2382 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 115.9395 calculate D2E/DX2 analytically ! ! A21 A(4,11,7) 111.6944 calculate D2E/DX2 analytically ! ! A22 A(4,11,17) 110.8003 calculate D2E/DX2 analytically ! ! A23 A(5,11,6) 35.8641 calculate D2E/DX2 analytically ! ! A24 A(5,11,7) 127.8629 calculate D2E/DX2 analytically ! ! A25 A(5,11,12) 87.075 calculate D2E/DX2 analytically ! ! A26 A(5,11,17) 112.6682 calculate D2E/DX2 analytically ! ! A27 A(6,11,7) 112.5695 calculate D2E/DX2 analytically ! ! A28 A(6,11,12) 122.0649 calculate D2E/DX2 analytically ! ! A29 A(6,11,17) 91.2896 calculate D2E/DX2 analytically ! ! A30 A(7,11,12) 112.3415 calculate D2E/DX2 analytically ! ! A31 A(7,11,17) 105.287 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 109.913 calculate D2E/DX2 analytically ! ! A33 A(1,13,9) 111.6944 calculate D2E/DX2 analytically ! ! A34 A(1,13,15) 110.8003 calculate D2E/DX2 analytically ! ! A35 A(2,13,3) 35.8641 calculate D2E/DX2 analytically ! ! A36 A(2,13,9) 127.8629 calculate D2E/DX2 analytically ! ! A37 A(2,13,14) 87.075 calculate D2E/DX2 analytically ! ! A38 A(2,13,15) 112.6682 calculate D2E/DX2 analytically ! ! A39 A(3,13,9) 112.5695 calculate D2E/DX2 analytically ! ! A40 A(3,13,14) 122.0649 calculate D2E/DX2 analytically ! ! A41 A(3,13,15) 91.2896 calculate D2E/DX2 analytically ! ! A42 A(9,13,14) 112.3415 calculate D2E/DX2 analytically ! ! A43 A(9,13,15) 105.287 calculate D2E/DX2 analytically ! ! A44 A(14,13,15) 109.913 calculate D2E/DX2 analytically ! ! A45 L(13,15,16,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A46 L(11,17,18,6,-1) 180.0 calculate D2E/DX2 analytically ! ! A47 L(13,15,16,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A48 L(11,17,18,6,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 119.4521 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -116.7867 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,12) -93.8192 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -119.4521 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,11) 123.7612 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,12) 146.7287 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,5) 116.7867 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,6) -123.7612 calculate D2E/DX2 analytically ! ! D11 D(13,1,4,11) 0.0 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,12) 22.9675 calculate D2E/DX2 analytically ! ! D13 D(14,1,4,5) 93.8192 calculate D2E/DX2 analytically ! ! D14 D(14,1,4,6) -146.7287 calculate D2E/DX2 analytically ! ! D15 D(14,1,4,11) -22.9675 calculate D2E/DX2 analytically ! ! D16 D(14,1,4,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,1,13,9) 28.9367 calculate D2E/DX2 analytically ! ! D18 D(4,1,13,15) 145.9799 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,7) -28.9367 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,17) -145.9799 calculate D2E/DX2 analytically ! ! D21 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,13) 176.4524 calculate D2E/DX2 analytically ! ! D23 D(11,7,9,10) -176.4524 calculate D2E/DX2 analytically ! ! D24 D(11,7,9,13) 0.0 calculate D2E/DX2 analytically ! ! D25 D(8,7,11,4) -141.5298 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,5) -157.1383 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,6) -119.1849 calculate D2E/DX2 analytically ! ! D28 D(8,7,11,12) 98.4061 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,17) -21.2024 calculate D2E/DX2 analytically ! ! D30 D(9,7,11,4) 34.9165 calculate D2E/DX2 analytically ! ! D31 D(9,7,11,5) 19.308 calculate D2E/DX2 analytically ! ! D32 D(9,7,11,6) 57.2614 calculate D2E/DX2 analytically ! ! D33 D(9,7,11,12) -85.1476 calculate D2E/DX2 analytically ! ! D34 D(9,7,11,17) 155.2438 calculate D2E/DX2 analytically ! ! D35 D(7,9,13,1) -34.9165 calculate D2E/DX2 analytically ! ! D36 D(7,9,13,2) -19.308 calculate D2E/DX2 analytically ! ! D37 D(7,9,13,3) -57.2614 calculate D2E/DX2 analytically ! ! D38 D(7,9,13,14) 85.1476 calculate D2E/DX2 analytically ! ! D39 D(7,9,13,15) -155.2438 calculate D2E/DX2 analytically ! ! D40 D(10,9,13,1) 141.5298 calculate D2E/DX2 analytically ! ! D41 D(10,9,13,2) 157.1383 calculate D2E/DX2 analytically ! ! D42 D(10,9,13,3) 119.1849 calculate D2E/DX2 analytically ! ! D43 D(10,9,13,14) -98.4061 calculate D2E/DX2 analytically ! ! D44 D(10,9,13,15) 21.2024 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 108 maximum allowed number of steps= 108. 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 2.016505 2.050216 -1.563217 2 1 0 3.053064 2.073676 -1.298843 3 1 0 1.900174 1.633124 -2.541686 4 6 0 1.595854 3.394313 -1.490084 5 1 0 2.469490 3.938360 -1.197384 6 1 0 1.232814 3.765525 -2.425661 7 6 0 -0.778060 2.542811 0.333819 8 1 0 -1.822546 2.693821 0.510304 9 6 0 -0.362708 1.215643 0.261607 10 1 0 -1.130026 0.481025 0.389904 11 6 0 -0.018550 3.697636 0.138711 12 1 0 0.491552 4.004038 1.027988 13 6 0 0.912202 0.723620 -0.023107 14 1 0 1.533255 0.675504 0.846880 15 6 0 0.684968 -0.692367 -0.584306 16 7 0 0.513805 -1.758955 -1.007027 17 6 0 -1.027776 4.780332 -0.286533 18 7 0 -1.787973 5.595869 -0.606847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.751543 0.000000 4 C 1.410282 1.975884 2.073708 0.000000 5 H 1.975884 1.956501 2.728622 1.070000 0.000000 6 H 2.073708 2.728622 2.237402 1.070000 1.751543 7 C 3.413355 4.190846 4.033485 3.112418 3.852107 8 H 4.410445 5.237286 4.929337 4.022150 4.783999 9 C 3.112418 3.852107 3.626759 3.413355 4.190846 10 H 4.022150 4.783999 4.370774 4.410445 5.237286 11 C 3.122820 3.760136 3.889504 2.313283 2.834333 12 H 3.585700 3.962547 4.510878 2.816369 2.978059 13 C 2.313283 2.834333 2.854212 3.122820 3.760136 14 H 2.816369 2.978059 3.540346 3.585700 3.962547 15 C 3.202033 3.710720 3.273526 4.283819 5.000402 16 N 4.132461 4.606741 3.972833 5.287755 6.026636 17 C 4.283819 5.000402 4.854228 3.202033 3.710720 18 N 5.287755 6.026636 5.748859 4.132461 4.606741 6 7 8 9 10 6 H 0.000000 7 C 3.626759 0.000000 8 H 4.370774 1.070000 0.000000 9 C 4.033485 1.392518 2.092364 0.000000 10 H 4.929337 2.092364 2.321755 1.070000 0.000000 11 C 2.854212 1.395903 2.097648 2.508753 3.412487 12 H 3.540346 2.056446 2.709191 3.015336 3.930431 13 C 3.889504 2.508753 3.412487 1.395903 2.097648 14 H 4.510878 3.015336 3.930431 2.056446 2.709191 15 C 4.854228 3.667395 4.353397 2.335315 2.370683 16 N 5.748859 4.687427 5.252432 3.350513 3.109840 17 C 3.273526 2.335315 2.370683 3.667395 4.353397 18 N 3.972833 3.350514 3.109840 4.687427 5.252432 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 3.120458 3.470287 0.000000 14 H 3.470287 3.492433 1.070000 0.000000 15 C 4.504423 4.969218 1.540000 2.153824 0.000000 16 N 5.600938 6.111782 2.700000 3.225344 1.160000 17 C 1.540000 2.153824 4.504423 4.969218 5.742177 18 N 2.700000 3.225344 5.600938 6.111782 6.757060 16 17 18 16 N 0.000000 17 C 6.757060 0.000000 18 N 7.716979 1.160000 0.000000 Stoichiometry C8H8N2 Framework group CS[X(C8H8N2)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822439 0.684627 -0.705141 2 1 0 -2.210433 1.643674 -0.978250 3 1 0 -2.437054 -0.087459 -1.118701 4 6 0 -1.822439 0.684627 0.705141 5 1 0 -2.210433 1.643674 0.978250 6 1 0 -2.437054 -0.087459 1.118701 7 6 0 1.163449 -0.193750 0.696259 8 1 0 1.865796 -0.853855 1.160877 9 6 0 1.163449 -0.193750 -0.696259 10 1 0 1.865796 -0.853855 -1.160877 11 6 0 0.319590 0.506252 1.560229 12 1 0 0.663427 1.502286 1.746216 13 6 0 0.319590 0.506252 -1.560229 14 1 0 0.663427 1.502286 -1.746216 15 6 0 0.319590 -0.301985 -2.871089 16 7 0 0.319590 -0.910787 -3.858490 17 6 0 0.319590 -0.301985 2.871089 18 7 0 0.319590 -0.910787 3.858490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4700025 0.6795632 0.5735676 Standard basis: 3-21G (6D, 7F) There are 53 symmetry adapted basis functions of A' symmetry. There are 53 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 425.1768677844 Hartrees. NAtoms= 18 NActive= 18 NUniq= 9 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 53 53 NBsUse= 106 1.00D-06 NBFU= 53 53 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (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") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936436. SCF Done: E(RHF) = -413.913454562 A.U. after 15 cycles Convg = 0.2729D-08 -V/T = 2.0034 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 106 NOA= 35 NOB= 35 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=16884423. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 8.28D-11 3.33D-07 XBig12= 1.06D-01 9.42D-02. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 8.28D-11 3.33D-07 XBig12= 1.23D-02 3.49D-02. 27 vectors produced by pass 2 Test12= 8.28D-11 3.33D-07 XBig12= 4.71D-04 4.82D-03. 27 vectors produced by pass 3 Test12= 8.28D-11 3.33D-07 XBig12= 4.97D-06 4.25D-04. 27 vectors produced by pass 4 Test12= 8.28D-11 3.33D-07 XBig12= 5.60D-08 4.74D-05. 19 vectors produced by pass 5 Test12= 8.28D-11 3.33D-07 XBig12= 7.03D-10 4.40D-06. 2 vectors produced by pass 6 Test12= 8.28D-11 3.33D-07 XBig12= 5.76D-12 4.07D-07. Inverted reduced A of dimension 156 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.50907 -15.50901 -11.27125 -11.27106 -11.23613 Alpha occ. eigenvalues -- -11.23568 -11.22990 -11.22975 -11.21634 -11.21597 Alpha occ. eigenvalues -- -1.24273 -1.24219 -1.14761 -1.08946 -1.07024 Alpha occ. eigenvalues -- -0.93020 -0.83404 -0.76868 -0.73690 -0.68781 Alpha occ. eigenvalues -- -0.68547 -0.66225 -0.62158 -0.60002 -0.58166 Alpha occ. eigenvalues -- -0.55132 -0.54610 -0.52514 -0.50205 -0.49264 Alpha occ. eigenvalues -- -0.46959 -0.46565 -0.45337 -0.35845 -0.35393 Alpha virt. eigenvalues -- 0.03477 0.09562 0.17533 0.21525 0.22427 Alpha virt. eigenvalues -- 0.23412 0.24173 0.26286 0.26491 0.27614 Alpha virt. eigenvalues -- 0.30700 0.32325 0.35040 0.36625 0.38712 Alpha virt. eigenvalues -- 0.40404 0.42345 0.44049 0.45161 0.56875 Alpha virt. eigenvalues -- 0.57910 0.63271 0.70670 0.79735 0.86344 Alpha virt. eigenvalues -- 0.93205 0.95478 0.96840 0.97791 0.98493 Alpha virt. eigenvalues -- 1.00233 1.00769 1.03694 1.06251 1.08184 Alpha virt. eigenvalues -- 1.11270 1.11635 1.12699 1.17148 1.17851 Alpha virt. eigenvalues -- 1.18985 1.21601 1.22922 1.26819 1.28375 Alpha virt. eigenvalues -- 1.29283 1.31711 1.32097 1.34440 1.34622 Alpha virt. eigenvalues -- 1.35917 1.36089 1.40333 1.43921 1.48137 Alpha virt. eigenvalues -- 1.49077 1.51812 1.53056 1.55927 1.56939 Alpha virt. eigenvalues -- 1.62606 1.66518 1.81676 1.85110 1.86294 Alpha virt. eigenvalues -- 2.02097 2.14636 2.31809 2.66782 3.19404 Alpha virt. eigenvalues -- 3.25955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.378692 0.387009 0.382510 0.220097 -0.074467 -0.055460 2 H 0.387009 0.499142 -0.032115 -0.074467 -0.009894 0.005165 3 H 0.382510 -0.032115 0.462757 -0.055460 0.005165 -0.005065 4 C 0.220097 -0.074467 -0.055460 5.378692 0.387009 0.382510 5 H -0.074467 -0.009894 0.005165 0.387009 0.499142 -0.032115 6 H -0.055460 0.005165 -0.005065 0.382510 -0.032115 0.462757 7 C -0.008778 0.000026 0.000028 -0.009299 -0.000006 -0.000357 8 H -0.000015 0.000001 0.000002 0.000789 -0.000001 -0.000009 9 C -0.009299 -0.000006 -0.000357 -0.008778 0.000026 0.000028 10 H 0.000789 -0.000001 -0.000009 -0.000015 0.000001 0.000002 11 C -0.008606 0.000962 0.000736 0.189991 -0.004850 -0.004206 12 H -0.000541 0.000006 -0.000001 -0.005741 0.000082 -0.000044 13 C 0.189991 -0.004850 -0.004206 -0.008606 0.000962 0.000736 14 H -0.005741 0.000082 -0.000044 -0.000541 0.000006 -0.000001 15 C -0.004101 -0.000014 0.000390 0.000223 -0.000005 -0.000008 16 N -0.000204 0.000002 0.000008 0.000001 0.000000 0.000000 17 C 0.000223 -0.000005 -0.000008 -0.004101 -0.000014 0.000390 18 N 0.000001 0.000000 0.000000 -0.000204 0.000002 0.000008 7 8 9 10 11 12 1 C -0.008778 -0.000015 -0.009299 0.000789 -0.008606 -0.000541 2 H 0.000026 0.000001 -0.000006 -0.000001 0.000962 0.000006 3 H 0.000028 0.000002 -0.000357 -0.000009 0.000736 -0.000001 4 C -0.009299 0.000789 -0.008778 -0.000015 0.189991 -0.005741 5 H -0.000006 -0.000001 0.000026 0.000001 -0.004850 0.000082 6 H -0.000357 -0.000009 0.000028 0.000002 -0.004206 -0.000044 7 C 5.316218 0.403734 0.535223 -0.039176 0.302931 -0.062784 8 H 0.403734 0.414511 -0.039176 -0.003016 -0.051823 0.002877 9 C 0.535223 -0.039176 5.316218 0.403734 -0.081623 -0.002126 10 H -0.039176 -0.003016 0.403734 0.414511 0.002164 -0.000039 11 C 0.302931 -0.051823 -0.081623 0.002164 5.386932 0.399636 12 H -0.062784 0.002877 -0.002126 -0.000039 0.399636 0.427264 13 C -0.081623 0.002164 0.302931 -0.051823 -0.007576 0.000468 14 H -0.002126 -0.000039 -0.062784 0.002877 0.000468 0.000274 15 C 0.003606 -0.000064 -0.148929 -0.007705 -0.000131 -0.000014 16 N -0.000033 0.000000 -0.002682 0.000577 0.000000 0.000000 17 C -0.148929 -0.007705 0.003606 -0.000064 0.167252 -0.052255 18 N -0.002682 0.000577 -0.000033 0.000000 -0.053378 -0.000341 13 14 15 16 17 18 1 C 0.189991 -0.005741 -0.004101 -0.000204 0.000223 0.000001 2 H -0.004850 0.000082 -0.000014 0.000002 -0.000005 0.000000 3 H -0.004206 -0.000044 0.000390 0.000008 -0.000008 0.000000 4 C -0.008606 -0.000541 0.000223 0.000001 -0.004101 -0.000204 5 H 0.000962 0.000006 -0.000005 0.000000 -0.000014 0.000002 6 H 0.000736 -0.000001 -0.000008 0.000000 0.000390 0.000008 7 C -0.081623 -0.002126 0.003606 -0.000033 -0.148929 -0.002682 8 H 0.002164 -0.000039 -0.000064 0.000000 -0.007705 0.000577 9 C 0.302931 -0.062784 -0.148929 -0.002682 0.003606 -0.000033 10 H -0.051823 0.002877 -0.007705 0.000577 -0.000064 0.000000 11 C -0.007576 0.000468 -0.000131 0.000000 0.167252 -0.053378 12 H 0.000468 0.000274 -0.000014 0.000000 -0.052255 -0.000341 13 C 5.386932 0.399636 0.167252 -0.053378 -0.000131 0.000000 14 H 0.399636 0.427264 -0.052255 -0.000341 -0.000014 0.000000 15 C 0.167252 -0.052255 4.923147 0.818954 0.000001 0.000000 16 N -0.053378 -0.000341 0.818954 6.744899 0.000000 0.000000 17 C -0.000131 -0.000014 0.000001 0.000000 4.923147 0.818954 18 N 0.000000 0.000000 0.000000 0.000000 0.818954 6.744899 Mulliken atomic charges: 1 1 C -0.392100 2 H 0.228957 3 H 0.245669 4 C -0.392100 5 H 0.228957 6 H 0.245669 7 C -0.205972 8 H 0.277194 9 C -0.205972 10 H 0.277194 11 C -0.238877 12 H 0.293278 13 C -0.238877 14 H 0.293278 15 C 0.299652 16 N -0.507801 17 C 0.299652 18 N -0.507801 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082527 4 C 0.082527 7 C 0.071222 9 C 0.071222 11 C 0.054401 13 C 0.054401 15 C 0.299652 16 N -0.507801 17 C 0.299652 18 N -0.507801 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.054217 2 H 0.595872 3 H 0.564216 4 C -1.054217 5 H 0.595872 6 H 0.564216 7 C -0.303016 8 H 0.601565 9 C -0.303016 10 H 0.601565 11 C -0.620455 12 H 0.570365 13 C -0.620455 14 H 0.570365 15 C -2.100335 16 N 1.746006 17 C -2.100335 18 N 1.746006 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.105872 2 H 0.000000 3 H 0.000000 4 C 0.105872 5 H 0.000000 6 H 0.000000 7 C 0.298549 8 H 0.000000 9 C 0.298549 10 H 0.000000 11 C -0.050091 12 H 0.000000 13 C -0.050091 14 H 0.000000 15 C -2.100335 16 N 1.746006 17 C -2.100335 18 N 1.746006 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1883.7137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1919 Y= 4.1250 Z= 0.0000 Tot= 4.2938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6317 YY= -59.4741 ZZ= -97.4699 XY= -1.3525 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.5602 YY= 9.7178 ZZ= -28.2779 XY= -1.3525 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.1336 YYY= 10.7227 ZZZ= 0.0000 XYY= -2.3340 XXY= 0.5313 XXZ= 0.0000 XZZ= -9.4164 YZZ= 56.2042 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.5062 YYYY= -206.0417 ZZZZ= -2685.1455 XXXY= 53.0776 XXXZ= 0.0000 YYYX= 67.7209 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.4567 XXZZ= -388.6922 YYZZ= -401.7661 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 43.8229 N-N= 4.251768677844D+02 E-N=-1.813589984910D+03 KE= 4.124958446151D+02 Symmetry A' KE= 2.095455927162D+02 Symmetry A" KE= 2.029502518989D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.490 -13.517 59.970 0.000 0.000 120.018 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.004926836 -0.040085552 0.022371247 2 1 0.003541193 -0.030306008 0.015449146 3 1 -0.014234415 -0.021334792 0.005286567 4 6 -0.026148876 0.027724829 0.026060851 5 1 -0.013841557 0.025236760 0.018471262 6 1 -0.023668029 0.008808256 0.006926669 7 6 0.001241293 -0.101055583 0.001899776 8 1 -0.004446316 -0.003765338 -0.005879093 9 6 -0.056376260 0.083048680 0.011917001 10 1 -0.005977826 0.001128266 -0.005612829 11 6 -0.000509989 0.055587205 -0.047823014 12 1 0.022565245 0.006732968 -0.007622026 13 6 0.029705608 -0.040960111 -0.053076212 14 1 0.022142352 0.008084228 -0.007548503 15 6 0.020926536 -0.011514780 -0.006656221 16 7 0.006528158 0.047695106 0.017638834 17 6 0.010450293 0.021959757 -0.004834851 18 7 0.033029426 -0.036983890 0.013031398 ------------------------------------------------------------------- Cartesian Forces: Max 0.101055583 RMS 0.029505894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058521169 RMS 0.016182507 Search for a saddle point. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03808 -0.00259 -0.00197 -0.00073 0.00832 Eigenvalues --- 0.01022 0.01265 0.01699 0.01777 0.02172 Eigenvalues --- 0.02228 0.02871 0.03042 0.03921 0.03923 Eigenvalues --- 0.06441 0.06560 0.08581 0.08660 0.09553 Eigenvalues --- 0.10128 0.11092 0.11344 0.12529 0.12569 Eigenvalues --- 0.14016 0.15206 0.15331 0.16128 0.16395 Eigenvalues --- 0.16854 0.18753 0.23065 0.23214 0.30022 Eigenvalues --- 0.30386 0.32562 0.33718 0.35597 0.36457 Eigenvalues --- 0.40089 0.40265 0.42020 0.50707 0.53216 Eigenvalues --- 0.53782 1.32317 1.32397 Eigenvectors required to have negative eigenvalues: R10 R4 R7 R13 R6 1 0.39569 0.39569 0.23843 0.23843 0.23375 R12 D28 D43 D33 D38 1 0.23375 0.18766 -0.18766 0.16073 -0.16073 RFO step: Lambda0=2.205794776D-02 Lambda=-8.29833698D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.04632813 RMS(Int)= 0.00138317 Iteration 2 RMS(Cart)= 0.00148687 RMS(Int)= 0.00063193 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00063193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063193 ClnCor: largest displacement from symmetrization is 3.18D-01 for atom 6. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01791 0.00000 0.00850 0.00872 2.03073 R2 2.02201 0.01391 0.00000 0.00559 0.00540 2.02741 R3 2.66505 0.05852 0.00000 -0.00056 -0.00084 2.66421 R4 4.37147 -0.01552 0.00000 0.00183 0.00209 4.37356 R5 5.32217 -0.01409 0.00000 -0.06847 -0.06867 5.25350 R6 5.35611 -0.01999 0.00000 -0.04293 -0.04328 5.31284 R7 5.39368 -0.01825 0.00000 -0.06148 -0.06114 5.33254 R8 2.02201 0.01791 0.00000 0.00633 0.00718 2.02919 R9 2.02201 0.01391 0.00000 0.00431 0.00440 2.02641 R10 4.37147 -0.01552 0.00000 0.13968 0.13948 4.51095 R11 5.32217 -0.01409 0.00000 0.05158 0.05058 5.37275 R12 5.35611 -0.01999 0.00000 0.06882 0.06833 5.42444 R13 5.39368 -0.01825 0.00000 0.09080 0.09130 5.48498 R14 2.02201 0.00284 0.00000 0.00312 0.00312 2.02513 R15 2.63148 -0.05407 0.00000 -0.02251 -0.02221 2.60927 R16 2.63787 0.05444 0.00000 0.01170 0.01191 2.64978 R17 2.02201 0.00284 0.00000 0.00291 0.00291 2.02492 R18 2.63787 0.05444 0.00000 0.01653 0.01670 2.65457 R19 2.02201 0.01331 0.00000 0.00545 0.00678 2.02878 R20 2.91018 -0.04132 0.00000 -0.06824 -0.06824 2.84194 R21 2.02201 0.01331 0.00000 0.00713 0.00727 2.02928 R22 2.91018 -0.04132 0.00000 -0.06142 -0.06142 2.84876 R23 2.19208 -0.05125 0.00000 -0.01284 -0.01284 2.17924 R24 2.19208 -0.05125 0.00000 -0.01262 -0.01262 2.17946 A1 1.91751 -0.00961 0.00000 0.01343 0.01232 1.92983 A2 1.82889 0.02499 0.00000 0.03599 0.03555 1.86444 A3 1.53628 -0.01227 0.00000 -0.04443 -0.04450 1.49178 A4 1.96763 0.00377 0.00000 0.01449 0.01420 1.98183 A5 2.18171 -0.00603 0.00000 -0.04423 -0.04400 2.13772 A6 1.94942 0.00009 0.00000 0.01294 0.01195 1.96137 A7 1.94943 0.00150 0.00000 0.02714 0.02681 1.97624 A8 1.82889 0.02499 0.00000 0.04338 0.04253 1.87143 A9 1.96763 0.00377 0.00000 0.02690 0.02622 1.99385 A10 1.94942 0.00009 0.00000 -0.01787 -0.01851 1.93091 A11 1.94943 0.00150 0.00000 -0.04368 -0.04380 1.90563 A12 1.91751 -0.00961 0.00000 0.01758 0.01586 1.93338 A13 1.53628 -0.01227 0.00000 -0.03344 -0.03164 1.50464 A14 2.18171 -0.00603 0.00000 -0.00463 -0.00514 2.17657 A15 2.01997 -0.00803 0.00000 -0.00727 -0.00705 2.01292 A16 2.02353 -0.00025 0.00000 -0.00014 0.00007 2.02360 A17 2.23818 0.00832 0.00000 0.00692 0.00645 2.24463 A18 2.01997 -0.00803 0.00000 -0.00725 -0.00699 2.01298 A19 2.23818 0.00832 0.00000 0.01083 0.01032 2.24850 A20 2.02353 -0.00025 0.00000 -0.00387 -0.00363 2.01990 A21 1.94943 -0.00790 0.00000 -0.02964 -0.02958 1.91985 A22 1.93383 -0.00637 0.00000 -0.00277 -0.00298 1.93085 A23 0.62595 0.00521 0.00000 -0.00396 -0.00416 0.62179 A24 2.23163 0.00189 0.00000 -0.00821 -0.00943 2.22220 A25 1.51975 -0.00844 0.00000 -0.04144 -0.03985 1.47990 A26 1.96643 -0.01925 0.00000 -0.04147 -0.04136 1.92507 A27 1.96471 -0.00661 0.00000 -0.04768 -0.04763 1.91708 A28 2.13043 -0.00226 0.00000 -0.03228 -0.03384 2.09660 A29 1.59330 -0.00932 0.00000 0.00927 0.01038 1.60369 A30 1.96073 0.00759 0.00000 0.03042 0.02941 1.99014 A31 1.83761 0.02108 0.00000 0.04165 0.04142 1.87902 A32 1.91834 -0.00974 0.00000 0.01398 0.01216 1.93050 A33 1.94943 -0.00790 0.00000 0.00559 0.00562 1.95506 A34 1.93383 -0.00637 0.00000 -0.01994 -0.02056 1.91327 A35 0.62595 0.00521 0.00000 0.01163 0.01149 0.63744 A36 2.23163 0.00189 0.00000 0.00761 0.00688 2.23851 A37 1.51975 -0.00844 0.00000 -0.05629 -0.05607 1.46368 A38 1.96643 -0.01925 0.00000 -0.02473 -0.02444 1.94199 A39 1.96471 -0.00661 0.00000 0.02023 0.02073 1.98544 A40 2.13043 -0.00226 0.00000 -0.04789 -0.04803 2.08240 A41 1.59330 -0.00932 0.00000 -0.03142 -0.03180 1.56151 A42 1.96073 0.00759 0.00000 0.02004 0.01938 1.98011 A43 1.83761 0.02108 0.00000 0.03468 0.03472 1.87232 A44 1.91834 -0.00974 0.00000 0.00758 0.00619 1.92454 A45 3.14159 -0.00162 0.00000 -0.00663 -0.00663 3.13496 A46 3.14159 -0.00162 0.00000 -0.00690 -0.00690 3.13469 A47 3.14159 0.00265 0.00000 0.00318 0.00318 3.14477 A48 3.14159 -0.00265 0.00000 -0.00172 -0.00172 3.13988 D1 0.00000 0.00000 0.00000 0.03943 0.03881 0.03881 D2 2.08483 0.00614 0.00000 0.10259 0.10335 2.18818 D3 -2.03831 -0.00181 0.00000 0.07271 0.07318 -1.96513 D4 -1.63745 0.00284 0.00000 0.07137 0.07087 -1.56659 D5 -2.08483 -0.00614 0.00000 -0.00735 -0.00840 -2.09323 D6 0.00000 0.00000 0.00000 0.05581 0.05614 0.05614 D7 2.16004 -0.00796 0.00000 0.02593 0.02598 2.18602 D8 2.56090 -0.00331 0.00000 0.02459 0.02366 2.58456 D9 2.03831 0.00181 0.00000 0.02891 0.02788 2.06620 D10 -2.16004 0.00796 0.00000 0.09207 0.09242 -2.06762 D11 0.00000 0.00000 0.00000 0.06219 0.06226 0.06226 D12 0.40086 0.00465 0.00000 0.06085 0.05994 0.46080 D13 1.63745 -0.00284 0.00000 0.01278 0.01221 1.64967 D14 -2.56090 0.00331 0.00000 0.07593 0.07675 -2.48414 D15 -0.40086 -0.00465 0.00000 0.04606 0.04659 -0.35427 D16 0.00000 0.00000 0.00000 0.04472 0.04427 0.04427 D17 0.50504 -0.00359 0.00000 -0.04770 -0.04839 0.45665 D18 2.54783 0.01364 0.00000 -0.01370 -0.01488 2.53295 D19 -0.50504 0.00359 0.00000 -0.05901 -0.05913 -0.56417 D20 -2.54783 -0.01364 0.00000 -0.09050 -0.09004 -2.63787 D21 0.00000 0.00000 0.00000 -0.00019 -0.00022 -0.00022 D22 3.07968 0.00067 0.00000 -0.00638 -0.00627 3.07340 D23 -3.07968 -0.00067 0.00000 0.00995 0.00992 -3.06976 D24 0.00000 0.00000 0.00000 0.00376 0.00386 0.00386 D25 -2.47016 -0.00042 0.00000 0.02562 0.02569 -2.44447 D26 -2.74258 0.00238 0.00000 0.05560 0.05638 -2.68620 D27 -2.08017 0.00374 0.00000 0.01820 0.01798 -2.06219 D28 1.71751 0.00622 0.00000 0.09161 0.09208 1.80959 D29 -0.37005 0.00062 0.00000 0.03184 0.03082 -0.33924 D30 0.60941 0.00001 0.00000 0.01525 0.01529 0.62470 D31 0.33699 0.00282 0.00000 0.04523 0.04599 0.38298 D32 0.99940 0.00418 0.00000 0.00783 0.00759 1.00699 D33 -1.48611 0.00666 0.00000 0.08124 0.08168 -1.40442 D34 2.70952 0.00106 0.00000 0.02147 0.02042 2.72993 D35 -0.60941 -0.00001 0.00000 -0.01017 -0.01065 -0.62006 D36 -0.33699 -0.00282 0.00000 0.00391 0.00429 -0.33270 D37 -0.99940 -0.00418 0.00000 -0.02364 -0.02356 -1.02296 D38 1.48611 -0.00666 0.00000 -0.05263 -0.05311 1.43300 D39 -2.70952 -0.00106 0.00000 -0.01068 -0.01085 -2.72036 D40 2.47016 0.00042 0.00000 -0.01646 -0.01682 2.45334 D41 2.74258 -0.00238 0.00000 -0.00238 -0.00189 2.74069 D42 2.08017 -0.00374 0.00000 -0.02994 -0.02974 2.05043 D43 -1.71751 -0.00622 0.00000 -0.05892 -0.05928 -1.77679 D44 0.37005 -0.00062 0.00000 -0.01698 -0.01702 0.35303 Item Value Threshold Converged? Maximum Force 0.058521 0.000450 NO RMS Force 0.016183 0.000300 NO Maximum Displacement 0.147302 0.001800 NO RMS Displacement 0.046197 0.001200 NO Predicted change in Energy=-1.815987D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032534 2.037138 -1.549896 2 1 0 3.058936 2.046518 -1.231765 3 1 0 1.938841 1.561451 -2.506961 4 6 0 1.590127 3.375733 -1.540433 5 1 0 2.427443 3.985363 -1.257061 6 1 0 1.174937 3.708769 -2.471343 7 6 0 -0.808105 2.536318 0.329814 8 1 0 -1.859210 2.674589 0.486337 9 6 0 -0.390821 1.222684 0.247663 10 1 0 -1.164633 0.488531 0.349817 11 6 0 -0.054357 3.706158 0.158010 12 1 0 0.518800 3.987568 1.021078 13 6 0 0.893098 0.721741 -0.024181 14 1 0 1.534806 0.700899 0.836588 15 6 0 0.722450 -0.668282 -0.582100 16 7 0 0.591753 -1.728480 -1.016587 17 6 0 -1.002681 4.807098 -0.229670 18 7 0 -1.727872 5.650393 -0.534789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074615 0.000000 3 H 1.072860 1.765227 0.000000 4 C 1.409840 2.004866 2.085040 0.000000 5 H 2.009300 2.039251 2.770619 1.073800 0.000000 6 H 2.092579 2.801622 2.279428 1.072329 1.766283 7 C 3.442632 4.199100 4.067353 3.154989 3.884156 8 H 4.438272 5.247333 4.962267 4.061690 4.809673 9 C 3.125252 3.842946 3.623539 3.428857 4.223647 10 H 4.028519 4.771505 4.352457 4.415618 5.264304 11 C 3.171386 3.791896 3.959126 2.387094 2.870490 12 H 3.564474 3.910917 4.511055 2.843136 2.972009 13 C 2.314388 2.811432 2.821859 3.135051 3.811225 14 H 2.780031 2.900301 3.476077 3.578830 3.995982 15 C 3.157887 3.640244 3.186912 4.245624 5.001899 16 N 4.066958 4.514854 3.854803 5.227251 6.006296 17 C 4.316040 5.012158 4.936884 3.238759 3.673762 18 N 5.312881 6.032182 5.835554 4.146627 4.534385 6 7 8 9 10 6 H 0.000000 7 C 3.626786 0.000000 8 H 4.361588 1.071653 0.000000 9 C 4.003150 1.380764 2.078740 0.000000 10 H 4.878777 2.078689 2.297809 1.071542 0.000000 11 C 2.902528 1.402204 2.104620 2.507766 3.409198 12 H 3.564442 2.084382 2.768536 3.011671 3.940533 13 C 3.871741 2.512388 3.413128 1.404739 2.104404 14 H 4.485442 3.019075 3.941759 2.080175 2.751184 15 C 4.788796 3.666558 4.356755 2.345982 2.401617 16 N 5.658631 4.686246 5.258614 3.357551 3.141192 17 C 3.312619 2.346768 2.407053 3.667457 4.360281 18 N 3.993300 3.360204 3.148866 4.690900 5.267313 11 12 13 14 15 11 C 0.000000 12 H 1.073586 0.000000 13 C 3.136497 3.449390 0.000000 14 H 3.466625 3.445068 1.073846 0.000000 15 C 4.504101 4.928346 1.507500 2.132429 0.000000 16 N 5.597538 6.068822 2.660688 3.197732 1.153204 17 C 1.503889 2.133285 4.508475 4.943340 5.751528 18 N 2.657192 3.198944 5.605517 6.084671 6.777313 16 17 18 16 N 0.000000 17 C 6.773126 0.000000 18 N 7.749875 1.153320 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C8H8N2)] New FWG=C01 [X(C8H8N2)] 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 -0.751616 1.933622 0.034823 2 1 0 -1.035687 2.609044 -0.751247 3 1 0 -1.235501 2.200562 0.954403 4 6 0 0.655923 1.963400 0.109617 5 1 0 0.997721 2.679400 -0.613960 6 1 0 1.040243 2.194011 1.083787 7 6 0 0.707894 -1.173866 -0.220252 8 1 0 1.169779 -2.065407 0.154258 9 6 0 -0.672855 -1.180022 -0.222507 10 1 0 -1.128003 -2.075614 0.150261 11 6 0 1.578775 -0.131286 -0.567771 12 1 0 1.725864 -0.018733 -1.625260 13 6 0 -1.557666 -0.147971 -0.576442 14 1 0 -1.718845 -0.067503 -1.635070 15 6 0 -2.861718 -0.413792 0.131616 16 7 0 -3.856744 -0.612461 0.679643 17 6 0 2.889717 -0.381697 0.125342 18 7 0 3.892987 -0.568409 0.662682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5106883 0.6780188 0.5707729 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 425.4121150497 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -413.931604899 A.U. after 18 cycles Convg = 0.1995D-08 -V/T = 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002876235 -0.028607730 0.019114940 2 1 -0.001391706 -0.024614610 0.014288959 3 1 -0.013381509 -0.017915920 0.007383618 4 6 -0.017669633 0.020547350 0.018282962 5 1 -0.014936094 0.018634679 0.015759902 6 1 -0.020962574 0.005835357 0.008626005 7 6 0.002151179 -0.071754594 0.001133920 8 1 -0.003532079 -0.002287048 -0.007624708 9 6 -0.039580552 0.059064245 0.009413555 10 1 -0.004483434 0.000664137 -0.007377489 11 6 0.000220598 0.040583769 -0.032839173 12 1 0.020251487 0.002437421 -0.010803381 13 6 0.023936115 -0.029223582 -0.038660076 14 1 0.018219719 0.010520127 -0.009597786 15 6 0.017824911 -0.004130353 -0.003877701 16 7 0.003186175 0.031521521 0.011941791 17 6 0.012199614 0.014047804 -0.003285848 18 7 0.020824017 -0.025322572 0.008120510 ------------------------------------------------------------------- Cartesian Forces: Max 0.071754594 RMS 0.021581761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040992015 RMS 0.011864886 Search for a saddle point. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03967 -0.00231 -0.00199 -0.00044 0.00831 Eigenvalues --- 0.01015 0.01265 0.01696 0.01777 0.02171 Eigenvalues --- 0.02219 0.02834 0.03040 0.03915 0.03920 Eigenvalues --- 0.06434 0.06552 0.08581 0.08658 0.09576 Eigenvalues --- 0.10116 0.11085 0.11345 0.12528 0.12573 Eigenvalues --- 0.14004 0.15180 0.15306 0.16111 0.16390 Eigenvalues --- 0.16870 0.18742 0.23061 0.23339 0.30010 Eigenvalues --- 0.30372 0.32547 0.33699 0.35559 0.36427 Eigenvalues --- 0.40091 0.40265 0.42018 0.50690 0.53200 Eigenvalues --- 0.53734 1.32317 1.32413 Eigenvectors required to have negative eigenvalues: R10 R4 R13 R12 R7 1 0.40319 0.39068 0.24349 0.23141 0.22559 R6 D28 D43 D33 D38 1 0.22351 0.19147 -0.18911 0.16471 -0.16240 RFO step: Lambda0=1.389584488D-02 Lambda=-6.21862038D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.06284522 RMS(Int)= 0.00234781 Iteration 2 RMS(Cart)= 0.00263440 RMS(Int)= 0.00112977 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00112977 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03073 0.01265 0.00000 0.00470 0.00649 2.03722 R2 2.02741 0.01011 0.00000 0.00340 0.00407 2.03148 R3 2.66421 0.04099 0.00000 -0.00786 -0.00830 2.65591 R4 4.37356 -0.01300 0.00000 0.11371 0.11287 4.48643 R5 5.25350 -0.01371 0.00000 0.00534 0.00361 5.25711 R6 5.31284 -0.01778 0.00000 0.02882 0.02777 5.34061 R7 5.33254 -0.01662 0.00000 0.05634 0.05712 5.38966 R8 2.02919 0.01286 0.00000 0.00693 0.00715 2.03634 R9 2.02641 0.01002 0.00000 0.00430 0.00397 2.03038 R10 4.51095 -0.01267 0.00000 0.01390 0.01426 4.52521 R11 5.37275 -0.01382 0.00000 -0.08268 -0.08300 5.28975 R12 5.42444 -0.01773 0.00000 -0.04151 -0.04179 5.38265 R13 5.48498 -0.01620 0.00000 -0.07102 -0.07028 5.41471 R14 2.02513 0.00206 0.00000 0.00286 0.00286 2.02799 R15 2.60927 -0.03803 0.00000 -0.01765 -0.01721 2.59206 R16 2.64978 0.03798 0.00000 0.00919 0.00956 2.65935 R17 2.02492 0.00208 0.00000 0.00288 0.00288 2.02780 R18 2.65457 0.03812 0.00000 0.00553 0.00572 2.66029 R19 2.02878 0.00942 0.00000 0.00626 0.00634 2.03512 R20 2.84194 -0.03032 0.00000 -0.06775 -0.06775 2.77419 R21 2.02928 0.00959 0.00000 0.00467 0.00730 2.03657 R22 2.84876 -0.03062 0.00000 -0.07427 -0.07427 2.77449 R23 2.17924 -0.03384 0.00000 -0.01112 -0.01112 2.16812 R24 2.17946 -0.03376 0.00000 -0.01121 -0.01121 2.16825 A1 1.92983 -0.00707 0.00000 0.02028 0.01833 1.94817 A2 1.86444 0.01838 0.00000 0.04458 0.04308 1.90752 A3 1.49178 -0.00969 0.00000 -0.04016 -0.03691 1.45487 A4 1.98183 0.00271 0.00000 0.02867 0.02832 2.01015 A5 2.13772 -0.00439 0.00000 0.00549 0.00454 2.14225 A6 1.96137 0.00010 0.00000 -0.01572 -0.01699 1.94438 A7 1.97624 0.00064 0.00000 -0.05765 -0.05863 1.91761 A8 1.87143 0.01844 0.00000 0.04025 0.03959 1.91101 A9 1.99385 0.00249 0.00000 0.01726 0.01691 2.01077 A10 1.93091 0.00029 0.00000 0.01219 0.01044 1.94135 A11 1.90563 0.00069 0.00000 0.02519 0.02449 1.93012 A12 1.93338 -0.00706 0.00000 0.01781 0.01606 1.94944 A13 1.50464 -0.00900 0.00000 -0.04908 -0.04910 1.45554 A14 2.17657 -0.00429 0.00000 -0.05185 -0.05137 2.12520 A15 2.01292 -0.00505 0.00000 -0.00443 -0.00398 2.00894 A16 2.02360 -0.00066 0.00000 -0.00203 -0.00159 2.02201 A17 2.24463 0.00574 0.00000 0.00608 0.00518 2.24981 A18 2.01298 -0.00508 0.00000 -0.00427 -0.00375 2.00923 A19 2.24850 0.00567 0.00000 0.00242 0.00129 2.24979 A20 2.01990 -0.00056 0.00000 0.00127 0.00181 2.02171 A21 1.91985 -0.00599 0.00000 -0.00047 -0.00034 1.91952 A22 1.93085 -0.00565 0.00000 -0.02258 -0.02336 1.90750 A23 0.62179 0.00405 0.00000 0.01245 0.01212 0.63391 A24 2.22220 0.00123 0.00000 0.00213 0.00128 2.22348 A25 1.47990 -0.00642 0.00000 -0.06821 -0.06788 1.41202 A26 1.92507 -0.01581 0.00000 -0.02871 -0.02816 1.89691 A27 1.91708 -0.00562 0.00000 0.01348 0.01436 1.93144 A28 2.09660 -0.00180 0.00000 -0.05713 -0.05733 2.03927 A29 1.60369 -0.00726 0.00000 -0.03434 -0.03473 1.56896 A30 1.99014 0.00530 0.00000 0.02401 0.02276 2.01290 A31 1.87902 0.01653 0.00000 0.04145 0.04145 1.92047 A32 1.93050 -0.00706 0.00000 0.01290 0.01060 1.94110 A33 1.95506 -0.00601 0.00000 -0.03023 -0.03040 1.92465 A34 1.91327 -0.00564 0.00000 -0.01026 -0.01056 1.90271 A35 0.63744 0.00422 0.00000 0.00065 0.00057 0.63801 A36 2.23851 0.00159 0.00000 0.00366 0.00131 2.23982 A37 1.46368 -0.00708 0.00000 -0.05093 -0.04795 1.41573 A38 1.94199 -0.01557 0.00000 -0.06313 -0.06309 1.87890 A39 1.98544 -0.00540 0.00000 -0.06221 -0.06243 1.92301 A40 2.08240 -0.00178 0.00000 -0.02951 -0.03247 2.04993 A41 1.56151 -0.00790 0.00000 0.00434 0.00685 1.56835 A42 1.98011 0.00527 0.00000 0.03281 0.03166 2.01177 A43 1.87232 0.01636 0.00000 0.04788 0.04748 1.91980 A44 1.92454 -0.00685 0.00000 0.01930 0.01659 1.94112 A45 3.13496 -0.00129 0.00000 -0.00899 -0.00899 3.12597 A46 3.13469 -0.00123 0.00000 -0.00846 -0.00846 3.12624 A47 3.14477 0.00183 0.00000 0.00118 0.00118 3.14595 A48 3.13988 -0.00183 0.00000 -0.00304 -0.00304 3.13684 D1 0.03881 -0.00034 0.00000 -0.05691 -0.05616 -0.01735 D2 2.18818 0.00591 0.00000 0.00720 0.00882 2.19700 D3 -1.96513 -0.00083 0.00000 -0.04284 -0.04116 -2.00629 D4 -1.56659 0.00278 0.00000 -0.02515 -0.02421 -1.59080 D5 -2.09323 -0.00611 0.00000 -0.13199 -0.13329 -2.22652 D6 0.05614 0.00015 0.00000 -0.06788 -0.06831 -0.01217 D7 2.18602 -0.00660 0.00000 -0.11792 -0.11829 2.06773 D8 2.58456 -0.00298 0.00000 -0.10023 -0.10135 2.48321 D9 2.06620 0.00076 0.00000 -0.09843 -0.09969 1.96650 D10 -2.06762 0.00701 0.00000 -0.03432 -0.03471 -2.10233 D11 0.06226 0.00027 0.00000 -0.08436 -0.08469 -0.02243 D12 0.46080 0.00388 0.00000 -0.06667 -0.06775 0.39305 D13 1.64967 -0.00301 0.00000 -0.10120 -0.10001 1.54966 D14 -2.48414 0.00325 0.00000 -0.03709 -0.03503 -2.51918 D15 -0.35427 -0.00350 0.00000 -0.08713 -0.08501 -0.43928 D16 0.04427 0.00011 0.00000 -0.06944 -0.06807 -0.02379 D17 0.45665 -0.00172 0.00000 0.09711 0.09748 0.55413 D18 2.53295 0.01121 0.00000 0.13110 0.13054 2.66349 D19 -0.56417 0.00192 0.00000 0.05039 0.05152 -0.51264 D20 -2.63787 -0.01124 0.00000 0.01348 0.01519 -2.62268 D21 -0.00022 0.00025 0.00000 -0.00310 -0.00295 -0.00316 D22 3.07340 0.00074 0.00000 -0.01415 -0.01423 3.05918 D23 -3.06976 -0.00016 0.00000 0.00364 0.00375 -3.06601 D24 0.00386 0.00033 0.00000 -0.00741 -0.00753 -0.00367 D25 -2.44447 0.00066 0.00000 0.03098 0.03154 -2.41293 D26 -2.68620 0.00353 0.00000 0.01863 0.01804 -2.66816 D27 -2.06219 0.00387 0.00000 0.04512 0.04483 -2.01736 D28 1.80959 0.00712 0.00000 0.09197 0.09250 1.90209 D29 -0.33924 0.00040 0.00000 0.02862 0.02853 -0.31071 D30 0.62470 0.00093 0.00000 0.02413 0.02472 0.64942 D31 0.38298 0.00380 0.00000 0.01178 0.01122 0.39420 D32 1.00699 0.00414 0.00000 0.03827 0.03801 1.04499 D33 -1.40442 0.00739 0.00000 0.08511 0.08568 -1.31874 D34 2.72993 0.00067 0.00000 0.02176 0.02171 2.75164 D35 -0.62006 -0.00087 0.00000 -0.03942 -0.03909 -0.65915 D36 -0.33270 -0.00292 0.00000 -0.07873 -0.08060 -0.41330 D37 -1.02296 -0.00417 0.00000 -0.03472 -0.03315 -1.05611 D38 1.43300 -0.00724 0.00000 -0.11901 -0.11942 1.31358 D39 -2.72036 -0.00097 0.00000 -0.03987 -0.03790 -2.75826 D40 2.45334 -0.00052 0.00000 -0.05068 -0.05062 2.40272 D41 2.74069 -0.00257 0.00000 -0.08998 -0.09213 2.64856 D42 2.05043 -0.00382 0.00000 -0.04597 -0.04468 2.00575 D43 -1.77679 -0.00689 0.00000 -0.13027 -0.13095 -1.90774 D44 0.35303 -0.00062 0.00000 -0.05113 -0.04943 0.30360 Item Value Threshold Converged? Maximum Force 0.040992 0.000450 NO RMS Force 0.011865 0.000300 NO Maximum Displacement 0.240455 0.001800 NO RMS Displacement 0.062677 0.001200 NO Predicted change in Energy=-1.917837D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.999096 2.045582 -1.604439 2 1 0 3.033745 1.963962 -1.312837 3 1 0 1.815912 1.571360 -2.551651 4 6 0 1.597934 3.390004 -1.521467 5 1 0 2.421675 3.990098 -1.171437 6 1 0 1.164577 3.794386 -2.417613 7 6 0 -0.837086 2.516384 0.302025 8 1 0 -1.895477 2.653460 0.414744 9 6 0 -0.423788 1.210436 0.230406 10 1 0 -1.207200 0.480308 0.298602 11 6 0 -0.077370 3.692728 0.162581 12 1 0 0.538279 3.946662 1.008924 13 6 0 0.868275 0.703697 -0.005374 14 1 0 1.548470 0.772506 0.827725 15 6 0 0.783502 -0.672490 -0.509885 16 7 0 0.718997 -1.741533 -0.921386 17 6 0 -0.948523 4.812184 -0.215632 18 7 0 -1.624973 5.684456 -0.528769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078050 0.000000 3 H 1.075014 1.780987 0.000000 4 C 1.405448 2.034373 2.101490 0.000000 5 H 2.036469 2.121285 2.849954 1.077583 0.000000 6 H 2.101425 2.839854 2.320355 1.074430 1.780885 7 C 3.449664 4.230400 4.009356 3.165068 3.868131 8 H 4.428805 5.268508 4.872869 4.061444 4.789610 9 C 3.151902 3.860561 3.589758 3.450642 4.217623 10 H 4.043758 4.773215 4.295758 4.432579 5.258172 11 C 3.185460 3.852859 3.930874 2.394641 2.848378 12 H 3.546513 3.943225 4.466777 2.799217 2.881499 13 C 2.374115 2.826127 2.852084 3.169730 3.817485 14 H 2.781943 2.864894 3.482797 3.517449 3.887420 15 C 3.172323 3.557978 3.204613 4.265027 4.986080 16 N 4.055547 4.386569 3.851785 5.240735 5.984416 17 C 4.274497 5.017439 4.858192 3.195661 3.598281 18 N 5.247127 6.013360 5.731431 4.078859 4.433873 6 7 8 9 10 6 H 0.000000 7 C 3.610592 0.000000 8 H 4.322949 1.073167 0.000000 9 C 4.026376 1.371658 2.069340 0.000000 10 H 4.897577 2.069445 2.282499 1.073067 0.000000 11 C 2.865339 1.407265 2.109307 2.507265 3.408028 12 H 3.486631 2.106425 2.819324 3.003097 3.945486 13 C 3.931800 2.507705 3.408284 1.407765 2.109478 14 H 4.450995 3.001391 3.945797 2.106745 2.821182 15 C 4.872128 3.668027 4.369646 2.356054 2.438337 16 N 5.751838 4.695529 5.285517 3.368487 3.183581 17 C 3.217115 2.356074 2.440120 3.667000 4.369954 18 N 3.862860 3.368629 3.185957 4.694257 5.286041 11 12 13 14 15 11 C 0.000000 12 H 1.076941 0.000000 13 C 3.139547 3.413872 0.000000 14 H 3.407854 3.335953 1.077708 0.000000 15 C 4.499826 4.868622 1.468199 2.112437 0.000000 16 N 5.598248 6.009519 2.615437 3.172981 1.147322 17 C 1.468039 2.111694 4.497181 4.862363 5.759179 18 N 2.615344 3.172396 5.594479 6.003172 6.797932 16 17 18 16 N 0.000000 17 C 6.799259 0.000000 18 N 7.797029 1.147387 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.712027 1.936160 0.082182 2 1 0 -1.086336 2.592958 -0.686390 3 1 0 -1.157444 2.149493 1.037036 4 6 0 0.693195 1.950531 0.061429 5 1 0 1.034534 2.600045 -0.727751 6 1 0 1.162339 2.184553 0.999266 7 6 0 0.689481 -1.207957 -0.142512 8 1 0 1.144696 -2.079392 0.287682 9 6 0 -0.682177 -1.207611 -0.142088 10 1 0 -1.137803 -2.079975 0.285533 11 6 0 1.573408 -0.191177 -0.548992 12 1 0 1.673567 -0.066281 -1.613967 13 6 0 -1.566135 -0.188523 -0.544431 14 1 0 -1.662371 -0.057170 -1.609766 15 6 0 -2.877047 -0.382523 0.087613 16 7 0 -3.896806 -0.521906 0.594577 17 6 0 2.882130 -0.377563 0.089480 18 7 0 3.900213 -0.511275 0.601462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5851676 0.6768988 0.5683643 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 426.2877834789 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -413.950837750 A.U. after 16 cycles Convg = 0.9249D-08 -V/T = 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000494537 -0.015234989 0.010533787 2 1 -0.005589460 -0.020090280 0.012307718 3 1 -0.012592293 -0.014014632 0.009451175 4 6 -0.007721919 0.011356889 0.012127088 5 1 -0.015192307 0.012081456 0.014056498 6 1 -0.018404632 0.003824944 0.010132832 7 6 0.001769395 -0.040014300 0.001746878 8 1 -0.002404040 -0.001082547 -0.009564328 9 6 -0.021489212 0.033247041 0.005769174 10 1 -0.002915489 0.000430244 -0.009513402 11 6 0.002843488 0.022065668 -0.016397482 12 1 0.018458117 -0.001287307 -0.013380194 13 6 0.014862605 -0.014469519 -0.018093968 14 1 0.013491893 0.012619238 -0.013116887 15 6 0.013814471 -0.002335874 -0.003539474 16 7 0.000598326 0.016464956 0.005884592 17 6 0.009866849 0.010067624 -0.002745212 18 7 0.010109671 -0.013628613 0.004341204 ------------------------------------------------------------------- Cartesian Forces: Max 0.040014300 RMS 0.013423008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023555979 RMS 0.007634528 Search for a saddle point. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04474 -0.00215 -0.00207 0.00058 0.00831 Eigenvalues --- 0.00981 0.01265 0.01683 0.01777 0.02170 Eigenvalues --- 0.02184 0.02719 0.03034 0.03885 0.03906 Eigenvalues --- 0.06424 0.06543 0.08578 0.08650 0.09652 Eigenvalues --- 0.10099 0.11067 0.11354 0.12527 0.12579 Eigenvalues --- 0.13988 0.15128 0.15249 0.16080 0.16380 Eigenvalues --- 0.16903 0.18716 0.23055 0.23701 0.29975 Eigenvalues --- 0.30332 0.32516 0.33663 0.35478 0.36344 Eigenvalues --- 0.40103 0.40264 0.42072 0.50673 0.53160 Eigenvalues --- 0.53681 1.32317 1.32438 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R6 R13 1 -0.39789 -0.38641 -0.22530 -0.20931 -0.20732 R12 D43 D28 D38 D33 1 -0.20405 0.20335 -0.19789 0.17667 -0.17221 RFO step: Lambda0=3.389827386D-03 Lambda=-4.74665018D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.06163671 RMS(Int)= 0.00183861 Iteration 2 RMS(Cart)= 0.00208246 RMS(Int)= 0.00088894 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00088894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03722 0.00778 0.00000 0.00191 0.00186 2.03908 R2 2.03148 0.00608 0.00000 0.00057 0.00055 2.03203 R3 2.65591 0.02356 0.00000 -0.00743 -0.00756 2.64835 R4 4.48643 -0.00881 0.00000 0.06184 0.06190 4.54833 R5 5.25711 -0.01294 0.00000 -0.01945 -0.01995 5.23716 R6 5.34061 -0.01522 0.00000 0.01628 0.01634 5.35694 R7 5.38966 -0.01389 0.00000 -0.00801 -0.00732 5.38234 R8 2.03634 0.00784 0.00000 0.00453 0.00565 2.04198 R9 2.03038 0.00641 0.00000 0.00338 0.00429 2.03466 R10 4.52521 -0.00880 0.00000 -0.08084 -0.08151 4.44370 R11 5.28975 -0.01283 0.00000 -0.14014 -0.14105 5.14871 R12 5.38265 -0.01498 0.00000 -0.12976 -0.13016 5.25250 R13 5.41471 -0.01397 0.00000 -0.11334 -0.11328 5.30143 R14 2.02799 0.00123 0.00000 0.00074 0.00074 2.02873 R15 2.59206 -0.02011 0.00000 -0.00444 -0.00431 2.58775 R16 2.65935 0.02133 0.00000 0.00105 0.00098 2.66032 R17 2.02780 0.00123 0.00000 0.00141 0.00141 2.02921 R18 2.66029 0.02122 0.00000 -0.00241 -0.00219 2.65810 R19 2.03512 0.00563 0.00000 0.00403 0.00560 2.04072 R20 2.77419 -0.01498 0.00000 -0.02621 -0.02621 2.74799 R21 2.03657 0.00523 0.00000 0.00157 0.00166 2.03823 R22 2.77449 -0.01488 0.00000 -0.02987 -0.02987 2.74462 R23 2.16812 -0.01749 0.00000 -0.00460 -0.00460 2.16353 R24 2.16825 -0.01751 0.00000 -0.00492 -0.00492 2.16333 A1 1.94817 -0.00479 0.00000 0.01373 0.01202 1.96019 A2 1.90752 0.01330 0.00000 0.03659 0.03606 1.94358 A3 1.45487 -0.00693 0.00000 -0.02707 -0.02668 1.42819 A4 2.01015 0.00196 0.00000 0.01729 0.01707 2.02722 A5 2.14225 -0.00331 0.00000 -0.03402 -0.03372 2.10854 A6 1.94438 0.00034 0.00000 -0.00972 -0.01108 1.93330 A7 1.91761 -0.00016 0.00000 -0.00665 -0.00752 1.91009 A8 1.91101 0.01317 0.00000 0.02547 0.02417 1.93518 A9 2.01077 0.00207 0.00000 0.01230 0.01335 2.02412 A10 1.94135 0.00035 0.00000 0.00453 0.00376 1.94512 A11 1.93012 -0.00009 0.00000 -0.03425 -0.03606 1.89407 A12 1.94944 -0.00486 0.00000 0.00922 0.00875 1.95819 A13 1.45554 -0.00706 0.00000 -0.03002 -0.02801 1.42753 A14 2.12520 -0.00343 0.00000 0.01244 0.01212 2.13732 A15 2.00894 -0.00242 0.00000 0.00454 0.00499 2.01393 A16 2.02201 -0.00081 0.00000 0.00311 0.00347 2.02548 A17 2.24981 0.00326 0.00000 -0.00783 -0.00870 2.24111 A18 2.00923 -0.00239 0.00000 0.00388 0.00406 2.01328 A19 2.24979 0.00323 0.00000 -0.00928 -0.00979 2.24000 A20 2.02171 -0.00082 0.00000 0.00529 0.00562 2.02733 A21 1.91952 -0.00430 0.00000 -0.00323 -0.00384 1.91568 A22 1.90750 -0.00465 0.00000 -0.02591 -0.02595 1.88154 A23 0.63391 0.00297 0.00000 0.01807 0.01875 0.65266 A24 2.22348 0.00111 0.00000 0.03297 0.03140 2.25488 A25 1.41202 -0.00555 0.00000 -0.03433 -0.03254 1.37948 A26 1.89691 -0.01219 0.00000 -0.07199 -0.07241 1.82451 A27 1.93144 -0.00443 0.00000 -0.03734 -0.03860 1.89284 A28 2.03927 -0.00192 0.00000 -0.00624 -0.00753 2.03174 A29 1.56896 -0.00573 0.00000 -0.01948 -0.01735 1.55160 A30 2.01290 0.00334 0.00000 0.01756 0.01808 2.03099 A31 1.92047 0.01192 0.00000 0.03107 0.03080 1.95128 A32 1.94110 -0.00403 0.00000 0.01066 0.00920 1.95029 A33 1.92465 -0.00433 0.00000 -0.02490 -0.02469 1.89996 A34 1.90271 -0.00470 0.00000 -0.00749 -0.00741 1.89529 A35 0.63801 0.00297 0.00000 0.00304 0.00257 0.64058 A36 2.23982 0.00108 0.00000 -0.02146 -0.02158 2.21824 A37 1.41573 -0.00534 0.00000 -0.04342 -0.04319 1.37254 A38 1.87890 -0.01239 0.00000 -0.01752 -0.01705 1.86185 A39 1.92301 -0.00457 0.00000 -0.02124 -0.02081 1.90220 A40 2.04993 -0.00186 0.00000 -0.03930 -0.03968 2.01025 A41 1.56835 -0.00556 0.00000 -0.00934 -0.00891 1.55945 A42 2.01177 0.00336 0.00000 0.02304 0.02185 2.03362 A43 1.91980 0.01199 0.00000 0.03423 0.03383 1.95363 A44 1.94112 -0.00409 0.00000 0.01108 0.00954 1.95066 A45 3.12597 -0.00059 0.00000 -0.00461 -0.00461 3.12136 A46 3.12624 -0.00063 0.00000 -0.00510 -0.00510 3.12114 A47 3.14595 0.00098 0.00000 0.00063 0.00063 3.14659 A48 3.13684 -0.00098 0.00000 0.00034 0.00034 3.13718 D1 -0.01735 0.00003 0.00000 0.05125 0.05106 0.03371 D2 2.19700 0.00630 0.00000 0.09535 0.09623 2.29323 D3 -2.00629 0.00039 0.00000 0.07547 0.07665 -1.92963 D4 -1.59080 0.00305 0.00000 0.08760 0.08708 -1.50372 D5 -2.22652 -0.00626 0.00000 -0.01184 -0.01306 -2.23959 D6 -0.01217 0.00001 0.00000 0.03226 0.03212 0.01994 D7 2.06773 -0.00590 0.00000 0.01238 0.01253 2.08026 D8 2.48321 -0.00324 0.00000 0.02451 0.02296 2.50618 D9 1.96650 -0.00042 0.00000 0.03646 0.03514 2.00164 D10 -2.10233 0.00586 0.00000 0.08056 0.08032 -2.02201 D11 -0.02243 -0.00005 0.00000 0.06068 0.06073 0.03830 D12 0.39305 0.00260 0.00000 0.07282 0.07117 0.46422 D13 1.54966 -0.00299 0.00000 0.03181 0.03103 1.58069 D14 -2.51918 0.00329 0.00000 0.07591 0.07621 -2.44297 D15 -0.43928 -0.00263 0.00000 0.05604 0.05663 -0.38265 D16 -0.02379 0.00003 0.00000 0.06817 0.06706 0.04326 D17 0.55413 -0.00021 0.00000 -0.01767 -0.01741 0.53671 D18 2.66349 0.00891 0.00000 0.00433 0.00425 2.66774 D19 -0.51264 0.00011 0.00000 -0.09536 -0.09571 -0.60836 D20 -2.62268 -0.00897 0.00000 -0.11528 -0.11487 -2.73755 D21 -0.00316 -0.00002 0.00000 0.00946 0.01005 0.00689 D22 3.05918 0.00019 0.00000 0.00811 0.00849 3.06767 D23 -3.06601 -0.00026 0.00000 0.01227 0.01359 -3.05242 D24 -0.00367 -0.00005 0.00000 0.01092 0.01203 0.00835 D25 -2.41293 0.00153 0.00000 0.06407 0.06399 -2.34894 D26 -2.66816 0.00382 0.00000 0.09174 0.09454 -2.57362 D27 -2.01736 0.00391 0.00000 0.07431 0.07276 -1.94460 D28 1.90209 0.00808 0.00000 0.10530 0.10597 2.00805 D29 -0.31071 0.00060 0.00000 0.04965 0.04881 -0.26190 D30 0.64942 0.00171 0.00000 0.06129 0.06049 0.70991 D31 0.39420 0.00401 0.00000 0.08895 0.09104 0.48524 D32 1.04499 0.00410 0.00000 0.07152 0.06926 1.11426 D33 -1.31874 0.00826 0.00000 0.10251 0.10246 -1.21628 D34 2.75164 0.00079 0.00000 0.04686 0.04530 2.79695 D35 -0.65915 -0.00168 0.00000 -0.03170 -0.03132 -0.69047 D36 -0.41330 -0.00425 0.00000 -0.03762 -0.03690 -0.45020 D37 -1.05611 -0.00399 0.00000 -0.03363 -0.03289 -1.08900 D38 1.31358 -0.00819 0.00000 -0.09162 -0.09147 1.22211 D39 -2.75826 -0.00076 0.00000 -0.02846 -0.02749 -2.78575 D40 2.40272 -0.00153 0.00000 -0.03312 -0.03296 2.36976 D41 2.64856 -0.00410 0.00000 -0.03904 -0.03854 2.61002 D42 2.00575 -0.00384 0.00000 -0.03505 -0.03453 1.97123 D43 -1.90774 -0.00803 0.00000 -0.09304 -0.09310 -2.00084 D44 0.30360 -0.00061 0.00000 -0.02988 -0.02913 0.27447 Item Value Threshold Converged? Maximum Force 0.023556 0.000450 NO RMS Force 0.007635 0.000300 NO Maximum Displacement 0.253591 0.001800 NO RMS Displacement 0.061419 0.001200 NO Predicted change in Energy=-1.817517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.994045 2.061940 -1.595775 2 1 0 3.018522 1.982286 -1.266513 3 1 0 1.821504 1.543751 -2.522053 4 6 0 1.539907 3.386376 -1.535055 5 1 0 2.326583 4.048360 -1.202566 6 1 0 1.043074 3.755375 -2.416120 7 6 0 -0.854536 2.506006 0.265343 8 1 0 -1.914269 2.660413 0.340514 9 6 0 -0.455145 1.197933 0.197351 10 1 0 -1.247444 0.473492 0.220196 11 6 0 -0.066481 3.667695 0.159040 12 1 0 0.607024 3.867073 0.979301 13 6 0 0.843830 0.690610 0.013416 14 1 0 1.530526 0.815531 0.835724 15 6 0 0.828000 -0.678243 -0.471800 16 7 0 0.818623 -1.749220 -0.876386 17 6 0 -0.866940 4.834430 -0.176532 18 7 0 -1.490779 5.750381 -0.463567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079033 0.000000 3 H 1.075304 1.789286 0.000000 4 C 1.401449 2.056669 2.109201 0.000000 5 H 2.052087 2.179801 2.875625 1.080570 0.000000 6 H 2.108325 2.892721 2.347010 1.076698 1.790516 7 C 3.431526 4.197791 3.982047 3.122474 3.827941 8 H 4.402533 5.232095 4.837067 3.997013 4.721474 9 C 3.156000 3.850256 3.563408 3.430852 4.221695 10 H 4.040812 4.762902 4.252508 4.397172 5.251438 11 C 3.146997 3.793422 3.906902 2.351506 2.779502 12 H 3.437055 3.796238 4.374044 2.724578 2.783934 13 C 2.406872 2.834772 2.848209 3.185818 3.866737 14 H 2.771385 2.827517 3.448135 3.497131 3.903783 15 C 3.183014 3.536718 3.182427 4.261273 5.012040 16 N 4.052663 4.349241 3.815449 5.227661 5.999356 17 C 4.229206 4.941619 4.853634 3.120153 3.445176 18 N 5.199085 5.931025 5.736228 3.990196 4.244437 6 7 8 9 10 6 H 0.000000 7 C 3.514555 0.000000 8 H 4.188538 1.073557 0.000000 9 C 3.951633 1.369376 2.070842 0.000000 10 H 4.792431 2.070634 2.289488 1.073813 0.000000 11 C 2.805397 1.407783 2.112313 2.500450 3.406074 12 H 3.425128 2.120943 2.867228 2.977240 3.941026 13 C 3.916009 2.498715 3.405030 1.406608 2.112658 14 H 4.410758 2.978517 3.938964 2.120529 2.865831 15 C 4.845989 3.676105 4.396193 2.369443 2.472411 16 N 5.720291 4.712744 5.328640 3.385426 3.226697 17 C 3.135007 2.370014 2.467911 3.678787 4.395447 18 N 3.770003 3.385571 3.220837 4.715309 5.326566 11 12 13 14 15 11 C 0.000000 12 H 1.079903 0.000000 13 C 3.116554 3.328503 0.000000 14 H 3.338139 3.191455 1.078586 0.000000 15 C 4.481654 4.776444 1.452392 2.105830 0.000000 16 N 5.585560 5.918708 2.597144 3.164818 1.144889 17 C 1.454171 2.108151 4.487099 4.787908 5.774908 18 N 2.598816 3.166938 5.592781 5.930362 6.834033 16 17 18 16 N 0.000000 17 C 6.831937 0.000000 18 N 7.857975 1.144784 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.673002 1.928715 0.064914 2 1 0 -1.031747 2.550061 -0.741029 3 1 0 -1.163355 2.145679 0.996987 4 6 0 0.727619 1.893180 0.097437 5 1 0 1.146840 2.524295 -0.673004 6 1 0 1.181571 2.067851 1.058007 7 6 0 0.674144 -1.224792 -0.061418 8 1 0 1.134540 -2.070502 0.413278 9 6 0 -0.695232 -1.224695 -0.060990 10 1 0 -1.154936 -2.067504 0.420070 11 6 0 1.548633 -0.221805 -0.520914 12 1 0 1.583057 -0.068091 -1.589266 13 6 0 -1.567909 -0.225407 -0.528327 14 1 0 -1.608357 -0.082488 -1.596637 15 6 0 -2.894786 -0.350539 0.048894 16 7 0 -3.935031 -0.432676 0.519972 17 6 0 2.880103 -0.365030 0.045909 18 7 0 3.922884 -0.461190 0.508395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7054154 0.6742129 0.5674644 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 427.5680269667 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -413.968865052 A.U. after 17 cycles Convg = 0.1521D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001892703 -0.009400978 0.007430658 2 1 -0.006739201 -0.016134307 0.010874603 3 1 -0.011669926 -0.012317336 0.009874282 4 6 -0.003838937 0.008796021 0.008128169 5 1 -0.015504090 0.007849493 0.012329771 6 1 -0.015066601 0.001612569 0.011169665 7 6 0.000774253 -0.023753438 0.001961082 8 1 -0.001591327 -0.000544628 -0.010300658 9 6 -0.012092526 0.020370475 0.004175379 10 1 -0.001767500 0.000574970 -0.010179983 11 6 0.005276676 0.012941585 -0.008039873 12 1 0.014721045 -0.002979801 -0.015332921 13 6 0.010221416 -0.007068316 -0.009237442 14 1 0.010945587 0.013055150 -0.013874883 15 6 0.010777974 -0.001421259 -0.002741788 16 7 -0.000136892 0.009720174 0.003480713 17 6 0.008256839 0.007234651 -0.002166810 18 7 0.005540509 -0.008535023 0.002450037 ------------------------------------------------------------------- Cartesian Forces: Max 0.023753438 RMS 0.009809941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014922617 RMS 0.005648347 Search for a saddle point. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04536 -0.00216 -0.00160 0.00274 0.00832 Eigenvalues --- 0.00977 0.01265 0.01672 0.01778 0.02153 Eigenvalues --- 0.02177 0.02655 0.03027 0.03854 0.03891 Eigenvalues --- 0.06403 0.06522 0.08575 0.08643 0.09617 Eigenvalues --- 0.10054 0.11040 0.11326 0.12523 0.12574 Eigenvalues --- 0.13952 0.15080 0.15156 0.16048 0.16367 Eigenvalues --- 0.16828 0.18659 0.23038 0.23796 0.29933 Eigenvalues --- 0.30285 0.32478 0.33622 0.35355 0.36239 Eigenvalues --- 0.40100 0.40263 0.42040 0.50646 0.53065 Eigenvalues --- 0.53637 1.32317 1.32441 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R6 D43 1 0.39971 0.38246 0.22264 0.20810 -0.20791 D28 R13 R12 D38 D33 1 0.20227 0.20127 0.19265 -0.18182 0.17648 RFO step: Lambda0=9.110083182D-04 Lambda=-4.08211060D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.04643133 RMS(Int)= 0.00084182 Iteration 2 RMS(Cart)= 0.00107243 RMS(Int)= 0.00034025 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00034025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03908 0.00507 0.00000 0.00267 0.00259 2.04166 R2 2.03203 0.00429 0.00000 0.00211 0.00196 2.03399 R3 2.64835 0.01492 0.00000 -0.00471 -0.00472 2.64364 R4 4.54833 -0.00702 0.00000 -0.11189 -0.11177 4.43656 R5 5.23716 -0.01205 0.00000 -0.14439 -0.14429 5.09287 R6 5.35694 -0.01296 0.00000 -0.12950 -0.12934 5.22760 R7 5.38234 -0.01231 0.00000 -0.14509 -0.14502 5.23731 R8 2.04198 0.00465 0.00000 0.00042 0.00069 2.04267 R9 2.03466 0.00349 0.00000 -0.00002 0.00014 2.03480 R10 4.44370 -0.00697 0.00000 0.05302 0.05258 4.49628 R11 5.14871 -0.01205 0.00000 -0.00255 -0.00304 5.14566 R12 5.25250 -0.01351 0.00000 0.01108 0.01098 5.26348 R13 5.30143 -0.01210 0.00000 0.02061 0.02090 5.32233 R14 2.02873 0.00077 0.00000 0.00052 0.00052 2.02925 R15 2.58775 -0.01199 0.00000 -0.00033 -0.00031 2.58744 R16 2.66032 0.01227 0.00000 -0.00605 -0.00607 2.65425 R17 2.02921 0.00070 0.00000 -0.00001 -0.00001 2.02920 R18 2.65810 0.01229 0.00000 -0.00066 -0.00061 2.65749 R19 2.04072 0.00260 0.00000 0.00074 0.00123 2.04195 R20 2.74799 -0.00870 0.00000 -0.01318 -0.01318 2.73480 R21 2.03823 0.00327 0.00000 0.00122 0.00105 2.03928 R22 2.74462 -0.00818 0.00000 -0.00633 -0.00633 2.73829 R23 2.16353 -0.01032 0.00000 -0.00216 -0.00216 2.16136 R24 2.16333 -0.01046 0.00000 -0.00188 -0.00188 2.16145 A1 1.96019 -0.00336 0.00000 0.00479 0.00447 1.96465 A2 1.94358 0.00963 0.00000 0.01379 0.01363 1.95721 A3 1.42819 -0.00532 0.00000 -0.02171 -0.02166 1.40653 A4 2.02722 0.00170 0.00000 0.00504 0.00525 2.03247 A5 2.10854 -0.00273 0.00000 -0.00866 -0.00842 2.10011 A6 1.93330 0.00021 0.00000 0.01207 0.01191 1.94521 A7 1.91009 -0.00062 0.00000 0.00173 0.00128 1.91137 A8 1.93518 0.00994 0.00000 0.02571 0.02541 1.96060 A9 2.02412 0.00150 0.00000 0.01361 0.01330 2.03742 A10 1.94512 0.00013 0.00000 -0.01756 -0.01816 1.92696 A11 1.89407 -0.00076 0.00000 -0.03645 -0.03679 1.85728 A12 1.95819 -0.00331 0.00000 0.00882 0.00796 1.96614 A13 1.42753 -0.00517 0.00000 -0.01162 -0.01068 1.41685 A14 2.13732 -0.00246 0.00000 -0.00120 -0.00152 2.13581 A15 2.01393 -0.00115 0.00000 0.00562 0.00580 2.01972 A16 2.02548 -0.00065 0.00000 0.00683 0.00711 2.03259 A17 2.24111 0.00181 0.00000 -0.01254 -0.01301 2.22810 A18 2.01328 -0.00124 0.00000 0.00578 0.00601 2.01930 A19 2.24000 0.00204 0.00000 -0.00856 -0.00895 2.23104 A20 2.02733 -0.00079 0.00000 0.00280 0.00296 2.03028 A21 1.91568 -0.00325 0.00000 -0.02810 -0.02807 1.88761 A22 1.88154 -0.00392 0.00000 -0.00193 -0.00184 1.87971 A23 0.65266 0.00224 0.00000 0.00002 -0.00013 0.65253 A24 2.25488 0.00081 0.00000 -0.01493 -0.01560 2.23928 A25 1.37948 -0.00411 0.00000 -0.01781 -0.01706 1.36242 A26 1.82451 -0.00995 0.00000 -0.02659 -0.02639 1.79812 A27 1.89284 -0.00390 0.00000 -0.04441 -0.04441 1.84843 A28 2.03174 -0.00171 0.00000 -0.01629 -0.01710 2.01465 A29 1.55160 -0.00407 0.00000 0.00938 0.01010 1.56170 A30 2.03099 0.00232 0.00000 0.01734 0.01677 2.04776 A31 1.95128 0.00900 0.00000 0.02382 0.02355 1.97483 A32 1.95029 -0.00264 0.00000 0.00823 0.00735 1.95764 A33 1.89996 -0.00323 0.00000 0.00720 0.00702 1.90699 A34 1.89529 -0.00387 0.00000 -0.02339 -0.02342 1.87187 A35 0.64058 0.00234 0.00000 0.01883 0.01922 0.65980 A36 2.21824 0.00083 0.00000 0.02372 0.02366 2.24189 A37 1.37254 -0.00451 0.00000 -0.02801 -0.02793 1.34461 A38 1.86185 -0.00966 0.00000 -0.03992 -0.04002 1.82183 A39 1.90220 -0.00371 0.00000 -0.00288 -0.00331 1.89888 A40 2.01025 -0.00177 0.00000 -0.00747 -0.00725 2.00301 A41 1.55945 -0.00443 0.00000 -0.02916 -0.02904 1.53041 A42 2.03362 0.00221 0.00000 0.00873 0.00873 2.04236 A43 1.95363 0.00895 0.00000 0.01796 0.01797 1.97160 A44 1.95066 -0.00248 0.00000 0.00481 0.00424 1.95490 A45 3.12136 -0.00020 0.00000 -0.00212 -0.00212 3.11924 A46 3.12114 -0.00020 0.00000 -0.00181 -0.00181 3.11933 A47 3.14659 0.00053 0.00000 -0.00023 -0.00023 3.14636 A48 3.13718 -0.00053 0.00000 0.00081 0.00081 3.13799 D1 0.03371 -0.00004 0.00000 -0.00205 -0.00228 0.03142 D2 2.29323 0.00598 0.00000 0.04703 0.04744 2.34068 D3 -1.92963 0.00105 0.00000 0.02057 0.02091 -1.90873 D4 -1.50372 0.00281 0.00000 0.01615 0.01616 -1.48756 D5 -2.23959 -0.00613 0.00000 -0.02711 -0.02752 -2.26710 D6 0.01994 -0.00011 0.00000 0.02197 0.02221 0.04215 D7 2.08026 -0.00504 0.00000 -0.00449 -0.00433 2.07593 D8 2.50618 -0.00328 0.00000 -0.00890 -0.00907 2.49710 D9 2.00164 -0.00104 0.00000 -0.00660 -0.00695 1.99469 D10 -2.02201 0.00498 0.00000 0.04248 0.04277 -1.97924 D11 0.03830 0.00005 0.00000 0.01601 0.01623 0.05453 D12 0.46422 0.00181 0.00000 0.01160 0.01149 0.47571 D13 1.58069 -0.00296 0.00000 -0.02112 -0.02160 1.55909 D14 -2.44297 0.00306 0.00000 0.02795 0.02812 -2.41485 D15 -0.38265 -0.00187 0.00000 0.00149 0.00158 -0.38107 D16 0.04326 -0.00011 0.00000 -0.00292 -0.00316 0.04011 D17 0.53671 0.00074 0.00000 0.02067 0.02040 0.55711 D18 2.66774 0.00731 0.00000 0.03263 0.03211 2.69986 D19 -0.60836 -0.00065 0.00000 -0.04542 -0.04570 -0.65405 D20 -2.73755 -0.00723 0.00000 -0.05637 -0.05643 -2.79398 D21 0.00689 0.00000 0.00000 -0.00489 -0.00543 0.00146 D22 3.06767 0.00015 0.00000 -0.00428 -0.00499 3.06268 D23 -3.05242 -0.00007 0.00000 -0.00389 -0.00437 -3.05679 D24 0.00835 0.00007 0.00000 -0.00327 -0.00393 0.00443 D25 -2.34894 0.00206 0.00000 0.03319 0.03297 -2.31597 D26 -2.57362 0.00461 0.00000 0.06002 0.06001 -2.51360 D27 -1.94460 0.00369 0.00000 0.02712 0.02679 -1.91781 D28 2.00805 0.00792 0.00000 0.07909 0.07910 2.08715 D29 -0.26190 0.00075 0.00000 0.02736 0.02668 -0.23522 D30 0.70991 0.00212 0.00000 0.03212 0.03184 0.74175 D31 0.48524 0.00467 0.00000 0.05895 0.05888 0.54412 D32 1.11426 0.00375 0.00000 0.02605 0.02566 1.13991 D33 -1.21628 0.00798 0.00000 0.07803 0.07797 -1.13831 D34 2.79695 0.00081 0.00000 0.02629 0.02555 2.82250 D35 -0.69047 -0.00216 0.00000 -0.04294 -0.04291 -0.73338 D36 -0.45020 -0.00425 0.00000 -0.04523 -0.04532 -0.49552 D37 -1.08900 -0.00400 0.00000 -0.05747 -0.05753 -1.14653 D38 1.22211 -0.00820 0.00000 -0.06311 -0.06328 1.15883 D39 -2.78575 -0.00081 0.00000 -0.02981 -0.02965 -2.81540 D40 2.36976 -0.00204 0.00000 -0.04220 -0.04235 2.32741 D41 2.61002 -0.00412 0.00000 -0.04450 -0.04476 2.56526 D42 1.97123 -0.00388 0.00000 -0.05674 -0.05698 1.91425 D43 -2.00084 -0.00807 0.00000 -0.06237 -0.06273 -2.06357 D44 0.27447 -0.00068 0.00000 -0.02908 -0.02909 0.24538 Item Value Threshold Converged? Maximum Force 0.014923 0.000450 NO RMS Force 0.005648 0.000300 NO Maximum Displacement 0.194919 0.001800 NO RMS Displacement 0.046481 0.001200 NO Predicted change in Energy=-1.318010D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.968893 2.034539 -1.577876 2 1 0 2.989592 1.940139 -1.236508 3 1 0 1.784105 1.484853 -2.484631 4 6 0 1.524742 3.360855 -1.551684 5 1 0 2.294737 4.045510 -1.224924 6 1 0 0.999220 3.713020 -2.423030 7 6 0 -0.878777 2.509441 0.241217 8 1 0 -1.940619 2.663230 0.285465 9 6 0 -0.470004 1.204999 0.163223 10 1 0 -1.253919 0.471218 0.152993 11 6 0 -0.081344 3.663932 0.177431 12 1 0 0.627504 3.822038 0.977512 13 6 0 0.840562 0.719748 0.006427 14 1 0 1.527036 0.889677 0.821549 15 6 0 0.883709 -0.650417 -0.463154 16 7 0 0.921769 -1.723169 -0.858001 17 6 0 -0.835976 4.860481 -0.127814 18 7 0 -1.425183 5.804094 -0.393678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080402 0.000000 3 H 1.076339 1.793961 0.000000 4 C 1.398953 2.064837 2.111171 0.000000 5 H 2.067548 2.217102 2.899064 1.080933 0.000000 6 H 2.114675 2.917623 2.363169 1.076772 1.795654 7 C 3.412310 4.179959 3.946007 3.117099 3.818411 8 H 4.376251 5.210206 4.789110 3.983783 4.704276 9 C 3.109306 3.803746 3.488619 3.401122 4.199910 10 H 3.978241 4.700620 4.148989 4.356246 5.221798 11 C 3.152697 3.794909 3.913421 2.379329 2.785312 12 H 3.394773 3.744715 4.334350 2.722968 2.771340 13 C 2.347727 2.766329 2.771468 3.141856 3.832955 14 H 2.695030 2.734619 3.369147 3.426217 3.838841 15 C 3.103098 3.426923 3.075136 4.205487 4.962159 16 N 3.966744 4.223623 3.698778 5.166437 5.941155 17 C 4.237443 4.938884 4.879987 3.138356 3.416020 18 N 5.208803 5.927120 5.772994 4.001557 4.197785 6 7 8 9 10 6 H 0.000000 7 C 3.474721 0.000000 8 H 4.132875 1.073833 0.000000 9 C 3.890693 1.369214 2.074630 0.000000 10 H 4.714001 2.074336 2.300874 1.073807 0.000000 11 C 2.816456 1.404570 2.114232 2.489499 3.401316 12 H 3.422534 2.129301 2.901210 2.952368 3.930341 13 C 3.858382 2.492841 3.404402 1.406285 2.114261 14 H 4.333261 2.957762 3.931604 2.126262 2.890638 15 C 4.784771 3.686082 4.417863 2.380642 2.491417 16 N 5.657514 4.729190 5.361089 3.399133 3.251317 17 C 3.154779 2.380210 2.493781 3.685266 4.418049 18 N 3.790592 3.399469 3.254525 4.730135 5.363557 11 12 13 14 15 11 C 0.000000 12 H 1.080551 0.000000 13 C 3.089882 3.257699 0.000000 14 H 3.270820 3.071193 1.079142 0.000000 15 C 4.467133 4.705742 1.449041 2.106234 0.000000 16 N 5.576667 5.848506 2.592619 3.164522 1.143744 17 C 1.447195 2.107577 4.469281 4.717245 5.782712 18 N 2.590823 3.165791 5.580704 5.860365 6.855401 16 17 18 16 N 0.000000 17 C 6.853268 0.000000 18 N 7.898321 1.143790 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.719340 1.874640 0.062674 2 1 0 -1.095147 2.470725 -0.756301 3 1 0 -1.240466 2.064732 0.985062 4 6 0 0.678271 1.883486 0.123296 5 1 0 1.118589 2.509085 -0.640355 6 1 0 1.120111 2.039403 1.092784 7 6 0 0.692784 -1.231129 -0.000238 8 1 0 1.160045 -2.052054 0.510514 9 6 0 -0.676427 -1.233715 -0.001129 10 1 0 -1.140826 -2.055801 0.510310 11 6 0 1.549415 -0.239409 -0.505698 12 1 0 1.534362 -0.067499 -1.572380 13 6 0 -1.540448 -0.248535 -0.511547 14 1 0 -1.536657 -0.099149 -1.580292 15 6 0 -2.885588 -0.346758 0.018238 16 7 0 -3.941621 -0.405532 0.453541 17 6 0 2.897107 -0.333253 0.013238 18 7 0 3.956671 -0.388955 0.440408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8095210 0.6728448 0.5681317 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 428.7761265808 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -413.981895052 A.U. after 16 cycles Convg = 0.6921D-08 -V/T = 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002189266 -0.007961304 0.006288752 2 1 -0.007635611 -0.013732233 0.009693160 3 1 -0.010636517 -0.010173022 0.010192969 4 6 -0.002431799 0.007963286 0.006562454 5 1 -0.014570778 0.005638690 0.011131266 6 1 -0.013390235 0.001063701 0.011103604 7 6 0.001156926 -0.017090034 0.001950803 8 1 -0.000910370 -0.000188563 -0.010257991 9 6 -0.008837421 0.013615654 0.003920561 10 1 -0.001271866 0.000748136 -0.010311010 11 6 0.006052444 0.009116711 -0.004975980 12 1 0.012527012 -0.003661118 -0.015819401 13 6 0.009436758 -0.003959296 -0.006504655 14 1 0.008959262 0.012125703 -0.013738798 15 6 0.008865552 0.000146064 -0.001623162 16 7 -0.000387869 0.007051830 0.002490700 17 6 0.007208595 0.005500490 -0.001776801 18 7 0.003676651 -0.006204695 0.001673530 ------------------------------------------------------------------- Cartesian Forces: Max 0.017090034 RMS 0.008332856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012268480 RMS 0.004748170 Search for a saddle point. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04521 -0.00200 -0.00061 0.00436 0.00832 Eigenvalues --- 0.01009 0.01264 0.01663 0.01778 0.02146 Eigenvalues --- 0.02173 0.02625 0.03020 0.03831 0.03877 Eigenvalues --- 0.06381 0.06502 0.08572 0.08637 0.09570 Eigenvalues --- 0.10010 0.11016 0.11292 0.12519 0.12573 Eigenvalues --- 0.13914 0.15008 0.15099 0.16029 0.16355 Eigenvalues --- 0.16748 0.18596 0.23040 0.23781 0.29903 Eigenvalues --- 0.30254 0.32434 0.33591 0.35241 0.36153 Eigenvalues --- 0.40095 0.40262 0.42001 0.50617 0.52959 Eigenvalues --- 0.53601 1.32318 1.32442 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R6 D43 1 0.40652 0.38063 0.22858 0.21179 -0.20702 D28 R13 R12 D38 D33 1 0.20069 0.20059 0.19092 -0.18049 0.17495 RFO step: Lambda0=5.771546003D-04 Lambda=-3.66754096D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.04802935 RMS(Int)= 0.00108228 Iteration 2 RMS(Cart)= 0.00124857 RMS(Int)= 0.00052301 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00052301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04166 0.00347 0.00000 0.00066 0.00141 2.04307 R2 2.03399 0.00284 0.00000 0.00082 0.00126 2.03524 R3 2.64364 0.01100 0.00000 -0.00519 -0.00536 2.63828 R4 4.43656 -0.00629 0.00000 0.03090 0.02989 4.46645 R5 5.09287 -0.01118 0.00000 -0.02191 -0.02256 5.07031 R6 5.22760 -0.01181 0.00000 -0.01551 -0.01586 5.21175 R7 5.23731 -0.01126 0.00000 0.00671 0.00709 5.24441 R8 2.04267 0.00307 0.00000 -0.00093 -0.00115 2.04151 R9 2.03480 0.00245 0.00000 -0.00021 -0.00065 2.03416 R10 4.49628 -0.00642 0.00000 -0.10925 -0.10919 4.38709 R11 5.14566 -0.01151 0.00000 -0.14005 -0.13978 5.00589 R12 5.26348 -0.01227 0.00000 -0.12466 -0.12450 5.13898 R13 5.32233 -0.01104 0.00000 -0.15261 -0.15220 5.17013 R14 2.02925 0.00045 0.00000 -0.00016 -0.00016 2.02909 R15 2.58744 -0.00876 0.00000 0.00204 0.00221 2.58965 R16 2.65425 0.00847 0.00000 -0.00274 -0.00255 2.65170 R17 2.02920 0.00052 0.00000 0.00005 0.00005 2.02926 R18 2.65749 0.00815 0.00000 -0.00907 -0.00906 2.64844 R19 2.04195 0.00126 0.00000 -0.00295 -0.00340 2.03854 R20 2.73480 -0.00624 0.00000 0.00444 0.00444 2.73925 R21 2.03928 0.00216 0.00000 0.00123 0.00229 2.04158 R22 2.73829 -0.00683 0.00000 -0.00187 -0.00187 2.73642 R23 2.16136 -0.00749 0.00000 -0.00095 -0.00095 2.16041 R24 2.16145 -0.00740 0.00000 -0.00122 -0.00122 2.16023 A1 1.96465 -0.00251 0.00000 0.00817 0.00750 1.97216 A2 1.95721 0.00769 0.00000 0.02219 0.02162 1.97882 A3 1.40653 -0.00433 0.00000 -0.01152 -0.00997 1.39656 A4 2.03247 0.00140 0.00000 0.01414 0.01412 2.04659 A5 2.10011 -0.00207 0.00000 0.01149 0.01089 2.11100 A6 1.94521 0.00007 0.00000 -0.01656 -0.01760 1.92761 A7 1.91137 -0.00096 0.00000 -0.04872 -0.04939 1.86198 A8 1.96060 0.00764 0.00000 0.01402 0.01420 1.97480 A9 2.03742 0.00118 0.00000 0.00338 0.00345 2.04087 A10 1.92696 -0.00004 0.00000 0.01500 0.01427 1.94123 A11 1.85728 -0.00103 0.00000 0.01991 0.01945 1.87673 A12 1.96614 -0.00237 0.00000 0.00520 0.00474 1.97089 A13 1.41685 -0.00390 0.00000 -0.02505 -0.02526 1.39159 A14 2.13581 -0.00200 0.00000 -0.02346 -0.02312 2.11269 A15 2.01972 -0.00072 0.00000 0.00539 0.00566 2.02539 A16 2.03259 -0.00072 0.00000 0.00247 0.00270 2.03529 A17 2.22810 0.00144 0.00000 -0.00784 -0.00836 2.21974 A18 2.01930 -0.00059 0.00000 0.00585 0.00617 2.02547 A19 2.23104 0.00102 0.00000 -0.01313 -0.01385 2.21720 A20 2.03028 -0.00043 0.00000 0.00712 0.00750 2.03779 A21 1.88761 -0.00272 0.00000 0.00952 0.00947 1.89708 A22 1.87971 -0.00343 0.00000 -0.02167 -0.02179 1.85792 A23 0.65253 0.00187 0.00000 0.01880 0.01905 0.67158 A24 2.23928 0.00038 0.00000 0.01744 0.01734 2.25662 A25 1.36242 -0.00325 0.00000 -0.03156 -0.03168 1.33075 A26 1.79812 -0.00828 0.00000 -0.02420 -0.02405 1.77407 A27 1.84843 -0.00351 0.00000 0.01196 0.01209 1.86052 A28 2.01465 -0.00150 0.00000 -0.01252 -0.01243 2.00222 A29 1.56170 -0.00327 0.00000 -0.03400 -0.03428 1.52741 A30 2.04776 0.00165 0.00000 0.00806 0.00784 2.05560 A31 1.97483 0.00733 0.00000 0.01451 0.01466 1.98948 A32 1.95764 -0.00193 0.00000 0.00221 0.00173 1.95937 A33 1.90699 -0.00255 0.00000 -0.02559 -0.02579 1.88119 A34 1.87187 -0.00332 0.00000 -0.00301 -0.00304 1.86883 A35 0.65980 0.00200 0.00000 0.00268 0.00271 0.66251 A36 2.24189 0.00085 0.00000 -0.00327 -0.00485 2.23705 A37 1.34461 -0.00375 0.00000 -0.01431 -0.01291 1.33170 A38 1.82183 -0.00818 0.00000 -0.03808 -0.03791 1.78393 A39 1.89888 -0.00327 0.00000 -0.05400 -0.05411 1.84478 A40 2.00301 -0.00148 0.00000 -0.00759 -0.00906 1.99394 A41 1.53041 -0.00355 0.00000 0.01242 0.01359 1.54400 A42 2.04236 0.00168 0.00000 0.01712 0.01691 2.05927 A43 1.97160 0.00711 0.00000 0.02034 0.02019 1.99179 A44 1.95490 -0.00175 0.00000 0.00789 0.00688 1.96178 A45 3.11924 -0.00010 0.00000 -0.00043 -0.00043 3.11881 A46 3.11933 0.00002 0.00000 -0.00028 -0.00028 3.11904 A47 3.14636 0.00032 0.00000 -0.00137 -0.00137 3.14499 A48 3.13799 -0.00034 0.00000 0.00011 0.00011 3.13810 D1 0.03142 -0.00016 0.00000 -0.02895 -0.02855 0.00288 D2 2.34068 0.00552 0.00000 -0.00287 -0.00226 2.33841 D3 -1.90873 0.00126 0.00000 -0.02910 -0.02862 -1.93735 D4 -1.48756 0.00251 0.00000 -0.01273 -0.01204 -1.49960 D5 -2.26710 -0.00572 0.00000 -0.07793 -0.07837 -2.34547 D6 0.04215 -0.00004 0.00000 -0.05186 -0.05208 -0.00993 D7 2.07593 -0.00430 0.00000 -0.07809 -0.07844 1.99749 D8 2.49710 -0.00305 0.00000 -0.06172 -0.06186 2.43524 D9 1.99469 -0.00129 0.00000 -0.05794 -0.05837 1.93632 D10 -1.97924 0.00440 0.00000 -0.03186 -0.03209 -2.01133 D11 0.05453 0.00014 0.00000 -0.05809 -0.05845 -0.00391 D12 0.47571 0.00138 0.00000 -0.04172 -0.04187 0.43384 D13 1.55909 -0.00284 0.00000 -0.05359 -0.05307 1.50602 D14 -2.41485 0.00285 0.00000 -0.02751 -0.02678 -2.44163 D15 -0.38107 -0.00141 0.00000 -0.05374 -0.05314 -0.43421 D16 0.04011 -0.00017 0.00000 -0.03737 -0.03656 0.00354 D17 0.55711 0.00117 0.00000 0.08055 0.08061 0.63772 D18 2.69986 0.00626 0.00000 0.08820 0.08804 2.78790 D19 -0.65405 -0.00104 0.00000 0.02136 0.02188 -0.63218 D20 -2.79398 -0.00624 0.00000 0.01112 0.01171 -2.78227 D21 0.00146 0.00005 0.00000 0.00059 0.00095 0.00241 D22 3.06268 0.00007 0.00000 -0.00140 -0.00122 3.06146 D23 -3.05679 0.00002 0.00000 0.00022 0.00066 -3.05613 D24 0.00443 0.00005 0.00000 -0.00177 -0.00151 0.00292 D25 -2.31597 0.00230 0.00000 0.02949 0.02970 -2.28627 D26 -2.51360 0.00462 0.00000 0.01876 0.01833 -2.49527 D27 -1.91781 0.00358 0.00000 0.04605 0.04647 -1.87134 D28 2.08715 0.00757 0.00000 0.04584 0.04605 2.13320 D29 -0.23522 0.00069 0.00000 0.01775 0.01790 -0.21732 D30 0.74175 0.00233 0.00000 0.02998 0.03011 0.77186 D31 0.54412 0.00465 0.00000 0.01925 0.01874 0.56286 D32 1.13991 0.00361 0.00000 0.04654 0.04688 1.18680 D33 -1.13831 0.00759 0.00000 0.04632 0.04647 -1.09185 D34 2.82250 0.00072 0.00000 0.01823 0.01831 2.84081 D35 -0.73338 -0.00230 0.00000 -0.03226 -0.03194 -0.76532 D36 -0.49552 -0.00429 0.00000 -0.06809 -0.06876 -0.56428 D37 -1.14653 -0.00378 0.00000 -0.02668 -0.02566 -1.17219 D38 1.15883 -0.00764 0.00000 -0.07567 -0.07559 1.08324 D39 -2.81540 -0.00092 0.00000 -0.02400 -0.02309 -2.83849 D40 2.32741 -0.00228 0.00000 -0.03432 -0.03418 2.29322 D41 2.56526 -0.00426 0.00000 -0.07015 -0.07100 2.49426 D42 1.91425 -0.00376 0.00000 -0.02875 -0.02790 1.88635 D43 -2.06357 -0.00761 0.00000 -0.07773 -0.07783 -2.14141 D44 0.24538 -0.00090 0.00000 -0.02606 -0.02533 0.22006 Item Value Threshold Converged? Maximum Force 0.012268 0.000450 NO RMS Force 0.004748 0.000300 NO Maximum Displacement 0.191207 0.001800 NO RMS Displacement 0.048277 0.001200 NO Predicted change in Energy=-1.200859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.928632 2.042514 -1.601597 2 1 0 2.953563 1.897974 -1.289343 3 1 0 1.682922 1.503844 -2.501264 4 6 0 1.505191 3.370066 -1.515283 5 1 0 2.272948 4.037983 -1.152606 6 1 0 0.969242 3.766813 -2.360297 7 6 0 -0.885591 2.499266 0.208895 8 1 0 -1.946405 2.664743 0.223748 9 6 0 -0.481455 1.191521 0.142341 10 1 0 -1.264206 0.457137 0.109070 11 6 0 -0.071724 3.641577 0.166745 12 1 0 0.648698 3.775072 0.958500 13 6 0 0.832460 0.719152 0.021199 14 1 0 1.528618 0.947737 0.815101 15 6 0 0.928304 -0.657537 -0.417430 16 7 0 1.008544 -1.736005 -0.788194 17 6 0 -0.788194 4.864813 -0.135833 18 7 0 -1.345501 5.827519 -0.399233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081146 0.000000 3 H 1.077005 1.799616 0.000000 4 C 1.396119 2.077470 2.118143 0.000000 5 H 2.074137 2.249795 2.930678 1.080323 0.000000 6 H 2.114064 2.928657 2.377024 1.076429 1.797693 7 C 3.377329 4.164777 3.864335 3.073584 3.767984 8 H 4.328391 5.185274 4.684591 3.928769 4.645759 9 C 3.094192 3.787894 3.430848 3.382386 4.167250 10 H 3.953987 4.671310 4.073696 4.335116 5.189002 11 C 3.112147 3.783213 3.842780 2.321550 2.719432 12 H 3.345757 3.726755 4.265919 2.649002 2.676580 13 C 2.363545 2.757937 2.775220 3.136987 3.803612 14 H 2.683091 2.713320 3.366206 3.361386 3.738385 15 C 3.113387 3.375283 3.095703 4.214221 4.939277 16 N 3.973083 4.152114 3.726394 5.181436 5.922032 17 C 4.182700 4.912582 4.795601 3.065414 3.329874 18 N 5.147028 5.891993 5.681906 3.925697 4.106481 6 7 8 9 10 6 H 0.000000 7 C 3.412892 0.000000 8 H 4.048808 1.073746 0.000000 9 C 3.872964 1.370384 2.079204 0.000000 10 H 4.694680 2.079328 2.313454 1.073836 0.000000 11 C 2.735916 1.403222 2.114683 2.484201 3.400882 12 H 3.334251 2.131579 2.916719 2.935660 3.922936 13 C 3.870203 2.481075 3.398300 1.401492 2.114801 14 H 4.282902 2.933110 3.920918 2.133643 2.922162 15 C 4.832316 3.694306 4.439888 2.391606 2.515313 16 N 5.723117 4.745467 5.396512 3.414147 3.283344 17 C 3.040136 2.392516 2.512182 3.696558 4.440064 18 N 3.667468 3.414470 3.279077 4.746826 5.394996 11 12 13 14 15 11 C 0.000000 12 H 1.078751 0.000000 13 C 3.062564 3.201710 0.000000 14 H 3.199725 2.964566 1.080355 0.000000 15 C 4.452381 4.649665 1.448052 2.111021 0.000000 16 N 5.567520 5.792444 2.591124 3.169149 1.143241 17 C 1.449547 2.109444 4.453951 4.649234 5.789819 18 N 2.592524 3.167461 5.569173 5.792016 6.872152 16 17 18 16 N 0.000000 17 C 6.872019 0.000000 18 N 7.930935 1.143143 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.675321 1.856915 0.110280 2 1 0 -1.100493 2.458243 -0.681244 3 1 0 -1.159816 2.008208 1.060182 4 6 0 0.720596 1.835244 0.100670 5 1 0 1.149026 2.426182 -0.695784 6 1 0 1.217002 1.981072 1.044606 7 6 0 0.676205 -1.237545 0.046675 8 1 0 1.147501 -2.040557 0.581449 9 6 0 -0.694179 -1.236586 0.047654 10 1 0 -1.165949 -2.037681 0.585059 11 6 0 1.524538 -0.259687 -0.494762 12 1 0 1.477288 -0.086222 -1.558426 13 6 0 -1.538026 -0.258445 -0.495802 14 1 0 -1.487270 -0.079522 -1.560028 15 6 0 -2.901050 -0.316733 -0.010393 16 7 0 -3.971626 -0.343456 0.389798 17 6 0 2.888756 -0.328935 -0.009684 18 7 0 3.959281 -0.364412 0.389682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9102871 0.6715861 0.5692883 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 429.9507890101 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -413.993627663 A.U. after 16 cycles Convg = 0.5766D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002856783 -0.008864334 0.005322854 2 1 -0.008384539 -0.011687596 0.008660208 3 1 -0.009121746 -0.008046230 0.010344807 4 6 -0.002989800 0.007301024 0.006181156 5 1 -0.012683745 0.004251897 0.009641892 6 1 -0.012001942 0.000576622 0.010322212 7 6 -0.000222665 -0.013155267 0.002534887 8 1 -0.000538733 -0.000210330 -0.010181849 9 6 -0.007207813 0.011478141 0.003782168 10 1 -0.000744661 0.000811768 -0.010070410 11 6 0.005630951 0.009411820 -0.005424995 12 1 0.011630559 -0.003573377 -0.013982564 13 6 0.010606504 -0.003819810 -0.005247137 14 1 0.006234348 0.010707893 -0.014363112 15 6 0.007219806 0.002656249 -0.000441544 16 7 -0.000525462 0.005632650 0.001873255 17 6 0.007369527 0.001634655 -0.000223477 18 7 0.002872629 -0.005105775 0.001271648 ------------------------------------------------------------------- Cartesian Forces: Max 0.014363112 RMS 0.007521551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010987959 RMS 0.004204125 Search for a saddle point. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04477 -0.00115 0.00032 0.00497 0.00832 Eigenvalues --- 0.01072 0.01264 0.01665 0.01778 0.02157 Eigenvalues --- 0.02172 0.02628 0.03012 0.03812 0.03862 Eigenvalues --- 0.06359 0.06485 0.08569 0.08632 0.09548 Eigenvalues --- 0.09962 0.10996 0.11263 0.12514 0.12571 Eigenvalues --- 0.13871 0.14970 0.15007 0.16010 0.16343 Eigenvalues --- 0.16674 0.18534 0.23030 0.23921 0.29864 Eigenvalues --- 0.30232 0.32412 0.33558 0.35133 0.36059 Eigenvalues --- 0.40091 0.40260 0.41971 0.50578 0.52845 Eigenvalues --- 0.53570 1.32318 1.32449 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R13 R6 1 0.40168 0.39965 0.22710 0.22372 0.21175 R12 D43 D28 D38 D33 1 0.20872 -0.19770 0.19710 -0.17128 0.17100 RFO step: Lambda0=8.759006211D-04 Lambda=-3.28422126D-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)= 0.06147327 RMS(Int)= 0.00197687 Iteration 2 RMS(Cart)= 0.00201806 RMS(Int)= 0.00101377 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00101377 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00199 0.00000 -0.00435 -0.00441 2.03866 R2 2.03524 0.00143 0.00000 -0.00366 -0.00367 2.03157 R3 2.63828 0.00898 0.00000 -0.01005 -0.01008 2.62820 R4 4.46645 -0.00622 0.00000 0.02291 0.02278 4.48923 R5 5.07031 -0.01071 0.00000 -0.05545 -0.05576 5.01455 R6 5.21175 -0.01099 0.00000 -0.01445 -0.01434 5.19740 R7 5.24441 -0.01020 0.00000 -0.05399 -0.05313 5.19128 R8 2.04151 0.00256 0.00000 0.00141 0.00257 2.04409 R9 2.03416 0.00198 0.00000 0.00118 0.00226 2.03641 R10 4.38709 -0.00609 0.00000 -0.08132 -0.08265 4.30444 R11 5.00589 -0.01029 0.00000 -0.13727 -0.13823 4.86766 R12 5.13898 -0.01071 0.00000 -0.14051 -0.14085 4.99813 R13 5.17013 -0.01015 0.00000 -0.10517 -0.10494 5.06520 R14 2.02909 0.00036 0.00000 -0.00024 -0.00024 2.02885 R15 2.58965 -0.00761 0.00000 0.00288 0.00292 2.59257 R16 2.65170 0.00625 0.00000 -0.00999 -0.00995 2.64175 R17 2.02926 0.00030 0.00000 0.00029 0.00029 2.02955 R18 2.64844 0.00671 0.00000 -0.00985 -0.00985 2.63859 R19 2.03854 0.00155 0.00000 0.00182 0.00372 2.04226 R20 2.73925 -0.00821 0.00000 -0.01805 -0.01805 2.72119 R21 2.04158 0.00049 0.00000 -0.00531 -0.00551 2.03607 R22 2.73642 -0.00787 0.00000 -0.01982 -0.01982 2.71660 R23 2.16041 -0.00596 0.00000 -0.00173 -0.00173 2.15868 R24 2.16023 -0.00599 0.00000 -0.00200 -0.00200 2.15823 A1 1.97216 -0.00162 0.00000 0.01121 0.00966 1.98182 A2 1.97882 0.00580 0.00000 0.02803 0.02756 2.00638 A3 1.39656 -0.00300 0.00000 -0.02371 -0.02351 1.37305 A4 2.04659 0.00083 0.00000 0.01328 0.01314 2.05973 A5 2.11100 -0.00138 0.00000 -0.03949 -0.03907 2.07194 A6 1.92761 -0.00025 0.00000 -0.00724 -0.00873 1.91888 A7 1.86198 -0.00126 0.00000 0.00080 -0.00021 1.86177 A8 1.97480 0.00587 0.00000 0.02067 0.01889 1.99369 A9 2.04087 0.00106 0.00000 0.01235 0.01357 2.05444 A10 1.94123 -0.00008 0.00000 -0.00062 -0.00189 1.93934 A11 1.87673 -0.00124 0.00000 -0.04753 -0.04934 1.82739 A12 1.97089 -0.00175 0.00000 0.01004 0.00955 1.98044 A13 1.39159 -0.00325 0.00000 -0.02341 -0.02096 1.37062 A14 2.11269 -0.00141 0.00000 0.01895 0.01811 2.13080 A15 2.02539 -0.00025 0.00000 0.00772 0.00805 2.03344 A16 2.03529 -0.00021 0.00000 0.00652 0.00681 2.04211 A17 2.21974 0.00046 0.00000 -0.01465 -0.01536 2.20439 A18 2.02547 -0.00046 0.00000 0.00520 0.00544 2.03091 A19 2.21720 0.00098 0.00000 -0.01108 -0.01174 2.20546 A20 2.03779 -0.00052 0.00000 0.00570 0.00609 2.04387 A21 1.89708 -0.00205 0.00000 -0.00868 -0.00952 1.88756 A22 1.85792 -0.00282 0.00000 -0.02426 -0.02414 1.83377 A23 0.67158 0.00178 0.00000 0.01934 0.02009 0.69167 A24 2.25662 0.00066 0.00000 0.02598 0.02348 2.28009 A25 1.33075 -0.00285 0.00000 -0.02148 -0.01936 1.31139 A26 1.77407 -0.00682 0.00000 -0.07224 -0.07217 1.70190 A27 1.86052 -0.00296 0.00000 -0.04952 -0.05063 1.80989 A28 2.00222 -0.00113 0.00000 -0.00363 -0.00565 1.99656 A29 1.52741 -0.00270 0.00000 -0.00766 -0.00531 1.52211 A30 2.05560 0.00119 0.00000 0.01476 0.01547 2.07107 A31 1.98948 0.00564 0.00000 0.02568 0.02531 2.01479 A32 1.95937 -0.00128 0.00000 0.00986 0.00808 1.96745 A33 1.88119 -0.00221 0.00000 -0.01912 -0.01904 1.86215 A34 1.86883 -0.00294 0.00000 -0.01073 -0.01058 1.85825 A35 0.66251 0.00160 0.00000 0.00577 0.00533 0.66783 A36 2.23705 0.00032 0.00000 -0.01926 -0.01945 2.21760 A37 1.33170 -0.00264 0.00000 -0.04216 -0.04211 1.28958 A38 1.78393 -0.00684 0.00000 -0.01219 -0.01165 1.77227 A39 1.84478 -0.00310 0.00000 -0.01253 -0.01198 1.83279 A40 1.99394 -0.00114 0.00000 -0.03636 -0.03674 1.95720 A41 1.54400 -0.00266 0.00000 -0.01640 -0.01605 1.52795 A42 2.05927 0.00118 0.00000 0.01477 0.01370 2.07297 A43 1.99179 0.00587 0.00000 0.02720 0.02685 2.01864 A44 1.96178 -0.00147 0.00000 0.00963 0.00837 1.97015 A45 3.11881 -0.00005 0.00000 -0.00142 -0.00142 3.11739 A46 3.11904 -0.00017 0.00000 -0.00186 -0.00186 3.11718 A47 3.14499 0.00024 0.00000 -0.00037 -0.00037 3.14463 A48 3.13810 -0.00021 0.00000 0.00185 0.00185 3.13995 D1 0.00288 0.00001 0.00000 0.05028 0.04995 0.05283 D2 2.33841 0.00498 0.00000 0.10227 0.10313 2.44154 D3 -1.93735 0.00130 0.00000 0.08633 0.08757 -1.84978 D4 -1.49960 0.00249 0.00000 0.09002 0.08919 -1.41041 D5 -2.34547 -0.00500 0.00000 -0.01445 -0.01572 -2.36119 D6 -0.00993 -0.00003 0.00000 0.03754 0.03745 0.02752 D7 1.99749 -0.00371 0.00000 0.02160 0.02190 2.01938 D8 2.43524 -0.00252 0.00000 0.02529 0.02351 2.45875 D9 1.93632 -0.00136 0.00000 0.03807 0.03656 1.97288 D10 -2.01133 0.00360 0.00000 0.09006 0.08973 -1.92160 D11 -0.00391 -0.00008 0.00000 0.07412 0.07418 0.07027 D12 0.43384 0.00111 0.00000 0.07781 0.07580 0.50963 D13 1.50602 -0.00231 0.00000 0.03159 0.03067 1.53669 D14 -2.44163 0.00266 0.00000 0.08359 0.08384 -2.35779 D15 -0.43421 -0.00102 0.00000 0.06764 0.06829 -0.36592 D16 0.00354 0.00017 0.00000 0.07133 0.06990 0.07344 D17 0.63772 0.00136 0.00000 -0.02922 -0.02907 0.60865 D18 2.78790 0.00539 0.00000 -0.01392 -0.01397 2.77393 D19 -0.63218 -0.00144 0.00000 -0.10808 -0.10836 -0.74054 D20 -2.78227 -0.00537 0.00000 -0.11946 -0.11909 -2.90136 D21 0.00241 0.00002 0.00000 0.01038 0.01079 0.01320 D22 3.06146 -0.00003 0.00000 0.00804 0.00810 3.06956 D23 -3.05613 0.00007 0.00000 0.01602 0.01736 -3.03878 D24 0.00292 0.00003 0.00000 0.01368 0.01466 0.01758 D25 -2.28627 0.00245 0.00000 0.06378 0.06367 -2.22260 D26 -2.49527 0.00438 0.00000 0.10412 0.10707 -2.38820 D27 -1.87134 0.00361 0.00000 0.06677 0.06494 -1.80640 D28 2.13320 0.00700 0.00000 0.10640 0.10693 2.24014 D29 -0.21732 0.00102 0.00000 0.04329 0.04223 -0.17509 D30 0.77186 0.00240 0.00000 0.05816 0.05712 0.82899 D31 0.56286 0.00432 0.00000 0.09850 0.10052 0.66338 D32 1.18680 0.00355 0.00000 0.06114 0.05839 1.24519 D33 -1.09185 0.00695 0.00000 0.10078 0.10038 -0.99146 D34 2.84081 0.00097 0.00000 0.03766 0.03568 2.87649 D35 -0.76532 -0.00245 0.00000 -0.02846 -0.02793 -0.79325 D36 -0.56428 -0.00438 0.00000 -0.02605 -0.02524 -0.58952 D37 -1.17219 -0.00344 0.00000 -0.03437 -0.03341 -1.20560 D38 1.08324 -0.00691 0.00000 -0.08441 -0.08402 0.99922 D39 -2.83849 -0.00083 0.00000 -0.01850 -0.01761 -2.85610 D40 2.29322 -0.00250 0.00000 -0.03084 -0.03068 2.26254 D41 2.49426 -0.00442 0.00000 -0.02843 -0.02799 2.46627 D42 1.88635 -0.00348 0.00000 -0.03674 -0.03615 1.85020 D43 -2.14141 -0.00695 0.00000 -0.08679 -0.08677 -2.22818 D44 0.22006 -0.00087 0.00000 -0.02088 -0.02036 0.19969 Item Value Threshold Converged? Maximum Force 0.010988 0.000450 NO RMS Force 0.004204 0.000300 NO Maximum Displacement 0.250734 0.001800 NO RMS Displacement 0.061394 0.001200 NO Predicted change in Energy=-1.393530D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923198 2.055538 -1.582592 2 1 0 2.933779 1.928375 -1.227080 3 1 0 1.697474 1.468405 -2.454418 4 6 0 1.442668 3.359649 -1.530926 5 1 0 2.166659 4.086239 -1.187494 6 1 0 0.845416 3.706753 -2.358017 7 6 0 -0.896802 2.497013 0.174710 8 1 0 -1.954328 2.681274 0.156096 9 6 0 -0.502648 1.184658 0.107245 10 1 0 -1.286533 0.454700 0.028874 11 6 0 -0.057434 3.614878 0.164063 12 1 0 0.713776 3.691243 0.917293 13 6 0 0.811193 0.717532 0.035017 14 1 0 1.503438 0.994091 0.812956 15 6 0 0.964165 -0.647187 -0.390104 16 7 0 1.091510 -1.722621 -0.753600 17 6 0 -0.706670 4.873419 -0.096988 18 7 0 -1.212819 5.870231 -0.330517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078811 0.000000 3 H 1.075062 1.801772 0.000000 4 C 1.390786 2.089086 2.120040 0.000000 5 H 2.083057 2.290506 2.945893 1.081685 0.000000 6 H 2.118823 2.966969 2.396977 1.077623 1.805496 7 C 3.351927 4.118461 3.834139 3.021003 3.710261 8 H 4.295322 5.135525 4.649892 3.853027 4.556500 9 C 3.081997 3.760660 3.388682 3.346408 4.149786 10 H 3.932159 4.643293 4.012311 4.280215 5.156759 11 C 3.066798 3.704986 3.813593 2.277814 2.644896 12 H 3.222989 3.554497 4.156574 2.575852 2.587860 13 C 2.375600 2.750346 2.747106 3.135558 3.831451 14 H 2.653586 2.660923 3.307319 3.330667 3.742064 15 C 3.105880 3.348646 3.045466 4.193468 4.948449 16 N 3.956440 4.116784 3.666418 5.153350 5.923434 17 C 4.130821 4.816976 4.788685 2.994550 3.172519 18 N 5.094525 5.791056 5.688307 3.846507 3.916364 6 7 8 9 10 6 H 0.000000 7 C 3.303559 0.000000 8 H 3.900120 1.073619 0.000000 9 C 3.775680 1.371928 2.085574 0.000000 10 H 4.562708 2.084274 2.328039 1.073991 0.000000 11 C 2.680386 1.397954 2.114211 2.471318 3.393477 12 H 3.277991 2.138125 2.952666 2.901522 3.907139 13 C 3.829260 2.470489 3.393972 1.396281 2.114136 14 H 4.224524 2.902979 3.903101 2.135117 2.947824 15 C 4.779495 3.697054 4.460334 2.398864 2.540736 16 N 5.666817 4.756097 5.431294 3.425589 3.317843 17 C 2.980325 2.399432 2.534995 3.700040 4.458381 18 N 3.609394 3.425452 3.309997 4.759262 5.427944 11 12 13 14 15 11 C 0.000000 12 H 1.080718 0.000000 13 C 3.027504 3.103362 0.000000 14 H 3.118639 2.812309 1.077440 0.000000 15 C 4.417687 4.538056 1.437562 2.105223 0.000000 16 N 5.536341 5.678423 2.579697 3.162958 1.142324 17 C 1.439994 2.108074 4.426368 4.556508 5.775352 18 N 2.581888 3.164931 5.548022 5.697572 6.871648 16 17 18 16 N 0.000000 17 C 6.868212 0.000000 18 N 7.946089 1.142084 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.646935 1.839992 0.097694 2 1 0 -1.041502 2.407520 -0.730594 3 1 0 -1.185672 1.989149 1.015992 4 6 0 0.741128 1.776862 0.157538 5 1 0 1.245044 2.350581 -0.608593 6 1 0 1.204966 1.854972 1.127086 7 6 0 0.668633 -1.242939 0.112791 8 1 0 1.147431 -2.018958 0.679541 9 6 0 -0.703293 -1.241447 0.113927 10 1 0 -1.180555 -2.010103 0.692587 11 6 0 1.496851 -0.278593 -0.468902 12 1 0 1.384729 -0.066445 -1.522644 13 6 0 -1.530611 -0.287553 -0.482085 14 1 0 -1.427356 -0.098491 -1.537771 15 6 0 -2.900569 -0.292341 -0.046454 16 7 0 -3.983448 -0.274972 0.316833 17 6 0 2.874740 -0.313857 -0.052055 18 7 0 3.962483 -0.320595 0.295978 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0294119 0.6737716 0.5733358 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 432.0384500552 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.007265779 A.U. after 16 cycles Convg = 0.5894D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001920393 -0.005534505 0.003359661 2 1 -0.006619607 -0.009074854 0.007494003 3 1 -0.008518243 -0.007400267 0.008990390 4 6 -0.000449649 0.006687299 0.003423344 5 1 -0.012074771 0.001848893 0.007884487 6 1 -0.008461610 -0.000628069 0.010027513 7 6 -0.001129019 -0.006848991 0.003272666 8 1 -0.000016641 -0.000029537 -0.009931326 9 6 -0.003912846 0.005348098 0.003561977 10 1 -0.000050951 0.000935177 -0.009817906 11 6 0.008097823 0.004312681 -0.000420177 12 1 0.007340965 -0.003770978 -0.014127124 13 6 0.006836859 0.000756282 -0.001982720 14 1 0.005997722 0.010461344 -0.012578371 15 6 0.005368869 0.000381392 -0.000611257 16 7 -0.000395572 0.002965288 0.001014641 17 6 0.004674735 0.002422721 -0.000216975 18 7 0.001391543 -0.002831975 0.000657173 ------------------------------------------------------------------- Cartesian Forces: Max 0.014127124 RMS 0.006043737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009200733 RMS 0.003277328 Search for a saddle point. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04495 -0.00035 0.00033 0.00592 0.00831 Eigenvalues --- 0.01117 0.01262 0.01655 0.01779 0.02139 Eigenvalues --- 0.02180 0.02599 0.02999 0.03794 0.03838 Eigenvalues --- 0.06315 0.06437 0.08563 0.08619 0.09455 Eigenvalues --- 0.09851 0.10948 0.11190 0.12504 0.12566 Eigenvalues --- 0.13779 0.14769 0.14947 0.15986 0.16316 Eigenvalues --- 0.16540 0.18415 0.22993 0.24016 0.29786 Eigenvalues --- 0.30179 0.32405 0.33478 0.34921 0.35892 Eigenvalues --- 0.40082 0.40257 0.41903 0.50488 0.52620 Eigenvalues --- 0.53502 1.32318 1.32450 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R13 R6 1 -0.40095 -0.39658 -0.22525 -0.22076 -0.21064 D43 R12 D28 D38 D33 1 0.20175 -0.20131 -0.20092 0.17535 -0.17420 RFO step: Lambda0=1.533179558D-04 Lambda=-2.72771029D-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)= 0.07207175 RMS(Int)= 0.00290591 Iteration 2 RMS(Cart)= 0.00295254 RMS(Int)= 0.00146844 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00146843 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00146843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03866 0.00181 0.00000 0.00129 0.00316 2.04181 R2 2.03157 0.00149 0.00000 0.00118 0.00275 2.03433 R3 2.62820 0.00519 0.00000 -0.00563 -0.00574 2.62246 R4 4.48923 -0.00499 0.00000 -0.05995 -0.06266 4.42658 R5 5.01455 -0.00920 0.00000 -0.10588 -0.10719 4.90736 R6 5.19740 -0.00865 0.00000 -0.11975 -0.12042 5.07698 R7 5.19128 -0.00869 0.00000 -0.06262 -0.06184 5.12944 R8 2.04409 0.00053 0.00000 -0.00536 -0.00538 2.03871 R9 2.03641 -0.00002 0.00000 -0.00528 -0.00548 2.03093 R10 4.30444 -0.00439 0.00000 -0.03645 -0.03669 4.26775 R11 4.86766 -0.00876 0.00000 -0.09217 -0.09223 4.77543 R12 4.99813 -0.00914 0.00000 -0.05107 -0.05096 4.94717 R13 5.06520 -0.00810 0.00000 -0.11406 -0.11274 4.95246 R14 2.02885 0.00018 0.00000 -0.00020 -0.00020 2.02865 R15 2.59257 -0.00387 0.00000 0.00262 0.00280 2.59537 R16 2.64175 0.00369 0.00000 -0.00689 -0.00680 2.63495 R17 2.02955 0.00012 0.00000 -0.00062 -0.00062 2.02893 R18 2.63859 0.00337 0.00000 -0.01016 -0.01003 2.62855 R19 2.04226 -0.00077 0.00000 -0.00689 -0.00739 2.03487 R20 2.72119 -0.00317 0.00000 -0.01243 -0.01243 2.70876 R21 2.03607 0.00104 0.00000 0.00155 0.00438 2.04044 R22 2.71660 -0.00277 0.00000 -0.01064 -0.01064 2.70596 R23 2.15868 -0.00316 0.00000 -0.00103 -0.00103 2.15765 R24 2.15823 -0.00322 0.00000 -0.00099 -0.00099 2.15723 A1 1.98182 -0.00092 0.00000 0.00879 0.00850 1.99032 A2 2.00638 0.00385 0.00000 0.01752 0.01547 2.02186 A3 1.37305 -0.00242 0.00000 -0.01171 -0.00807 1.36497 A4 2.05973 0.00083 0.00000 0.00926 0.01103 2.07076 A5 2.07194 -0.00108 0.00000 0.03698 0.03530 2.10724 A6 1.91888 -0.00008 0.00000 -0.01009 -0.01306 1.90583 A7 1.86177 -0.00134 0.00000 -0.06961 -0.07224 1.78953 A8 1.99369 0.00433 0.00000 0.02157 0.02166 2.01534 A9 2.05444 0.00060 0.00000 0.00715 0.00772 2.06216 A10 1.93934 -0.00027 0.00000 0.00588 0.00328 1.94262 A11 1.82739 -0.00145 0.00000 0.02211 0.02036 1.84775 A12 1.98044 -0.00101 0.00000 0.00581 0.00461 1.98504 A13 1.37062 -0.00197 0.00000 -0.02156 -0.02159 1.34903 A14 2.13080 -0.00105 0.00000 -0.04417 -0.04353 2.08727 A15 2.03344 0.00015 0.00000 0.00853 0.00910 2.04254 A16 2.04211 -0.00012 0.00000 0.00789 0.00859 2.05070 A17 2.20439 -0.00004 0.00000 -0.01658 -0.01789 2.18650 A18 2.03091 0.00017 0.00000 0.01005 0.01062 2.04153 A19 2.20546 0.00011 0.00000 -0.01797 -0.01924 2.18622 A20 2.04387 -0.00028 0.00000 0.00764 0.00824 2.05211 A21 1.88756 -0.00174 0.00000 -0.00749 -0.00766 1.87989 A22 1.83377 -0.00212 0.00000 -0.01277 -0.01265 1.82112 A23 0.69167 0.00108 0.00000 0.01155 0.01121 0.70288 A24 2.28009 0.00006 0.00000 -0.00917 -0.00984 2.27025 A25 1.31139 -0.00164 0.00000 -0.03989 -0.03992 1.27147 A26 1.70190 -0.00520 0.00000 -0.00509 -0.00446 1.69744 A27 1.80989 -0.00277 0.00000 0.00581 0.00670 1.81659 A28 1.99656 -0.00106 0.00000 -0.02561 -0.02621 1.97035 A29 1.52211 -0.00140 0.00000 -0.02851 -0.02843 1.49368 A30 2.07107 0.00067 0.00000 0.00686 0.00620 2.07727 A31 2.01479 0.00407 0.00000 0.02067 0.02076 2.03556 A32 1.96745 -0.00068 0.00000 0.00650 0.00565 1.97310 A33 1.86215 -0.00150 0.00000 -0.01941 -0.02079 1.84136 A34 1.85825 -0.00224 0.00000 -0.01722 -0.01711 1.84114 A35 0.66783 0.00151 0.00000 0.01462 0.01532 0.68316 A36 2.21760 0.00052 0.00000 0.01900 0.01437 2.23196 A37 1.28958 -0.00250 0.00000 -0.00499 -0.00169 1.28789 A38 1.77227 -0.00515 0.00000 -0.07427 -0.07383 1.69844 A39 1.83279 -0.00244 0.00000 -0.07238 -0.07335 1.75944 A40 1.95720 -0.00107 0.00000 0.00698 0.00320 1.96040 A41 1.52795 -0.00209 0.00000 0.00977 0.01298 1.54093 A42 2.07297 0.00053 0.00000 0.01171 0.01296 2.08593 A43 2.01864 0.00406 0.00000 0.02268 0.02237 2.04101 A44 1.97015 -0.00044 0.00000 0.00903 0.00693 1.97708 A45 3.11739 0.00005 0.00000 -0.00049 -0.00049 3.11689 A46 3.11718 0.00002 0.00000 -0.00154 -0.00154 3.11564 A47 3.14463 0.00007 0.00000 -0.00248 -0.00248 3.14215 A48 3.13995 -0.00008 0.00000 0.00026 0.00026 3.14021 D1 0.05283 -0.00003 0.00000 -0.06270 -0.06213 -0.00930 D2 2.44154 0.00443 0.00000 -0.01741 -0.01586 2.42568 D3 -1.84978 0.00151 0.00000 -0.06787 -0.06612 -1.91590 D4 -1.41041 0.00185 0.00000 -0.05263 -0.05153 -1.46194 D5 -2.36119 -0.00463 0.00000 -0.11303 -0.11405 -2.47524 D6 0.02752 -0.00017 0.00000 -0.06774 -0.06778 -0.04026 D7 2.01938 -0.00309 0.00000 -0.11820 -0.11804 1.90134 D8 2.45875 -0.00275 0.00000 -0.10296 -0.10345 2.35530 D9 1.97288 -0.00149 0.00000 -0.10551 -0.10710 1.86577 D10 -1.92160 0.00298 0.00000 -0.06021 -0.06083 -1.98243 D11 0.07027 0.00006 0.00000 -0.11068 -0.11110 -0.04083 D12 0.50963 0.00039 0.00000 -0.09543 -0.09650 0.41313 D13 1.53669 -0.00237 0.00000 -0.10212 -0.10047 1.43621 D14 -2.35779 0.00209 0.00000 -0.05682 -0.05420 -2.41199 D15 -0.36592 -0.00083 0.00000 -0.10729 -0.10446 -0.47039 D16 0.07344 -0.00049 0.00000 -0.09205 -0.08987 -0.01643 D17 0.60865 0.00179 0.00000 0.14421 0.14442 0.75307 D18 2.77393 0.00450 0.00000 0.15054 0.15010 2.92403 D19 -0.74054 -0.00167 0.00000 0.05632 0.05667 -0.68387 D20 -2.90136 -0.00433 0.00000 0.04325 0.04348 -2.85788 D21 0.01320 -0.00005 0.00000 -0.01072 -0.01084 0.00237 D22 3.06956 -0.00017 0.00000 -0.01424 -0.01559 3.05396 D23 -3.03878 0.00018 0.00000 -0.00909 -0.00866 -3.04744 D24 0.01758 0.00007 0.00000 -0.01262 -0.01342 0.00416 D25 -2.22260 0.00256 0.00000 0.03383 0.03375 -2.18885 D26 -2.38820 0.00465 0.00000 0.01610 0.01560 -2.37260 D27 -1.80640 0.00300 0.00000 0.04911 0.04850 -1.75789 D28 2.24014 0.00639 0.00000 0.07368 0.07360 2.31374 D29 -0.17509 0.00115 0.00000 0.02508 0.02493 -0.15016 D30 0.82899 0.00234 0.00000 0.03222 0.03158 0.86057 D31 0.66338 0.00443 0.00000 0.01449 0.01343 0.67681 D32 1.24519 0.00278 0.00000 0.04750 0.04633 1.29152 D33 -0.99146 0.00617 0.00000 0.07207 0.07143 -0.92003 D34 2.87649 0.00093 0.00000 0.02347 0.02276 2.89925 D35 -0.79325 -0.00243 0.00000 -0.06375 -0.06248 -0.85574 D36 -0.58952 -0.00384 0.00000 -0.11842 -0.12085 -0.71037 D37 -1.20560 -0.00336 0.00000 -0.06012 -0.05602 -1.26162 D38 0.99922 -0.00657 0.00000 -0.10562 -0.10477 0.89445 D39 -2.85610 -0.00098 0.00000 -0.04191 -0.03928 -2.89538 D40 2.26254 -0.00253 0.00000 -0.06721 -0.06718 2.19537 D41 2.46627 -0.00394 0.00000 -0.12188 -0.12554 2.34073 D42 1.85020 -0.00346 0.00000 -0.06358 -0.06071 1.78949 D43 -2.22818 -0.00667 0.00000 -0.10908 -0.10946 -2.33763 D44 0.19969 -0.00108 0.00000 -0.04537 -0.04397 0.15572 Item Value Threshold Converged? Maximum Force 0.009201 0.000450 NO RMS Force 0.003277 0.000300 NO Maximum Displacement 0.320566 0.001800 NO RMS Displacement 0.072412 0.001200 NO Predicted change in Energy=-1.226360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852741 2.033164 -1.615663 2 1 0 2.867592 1.823054 -1.310094 3 1 0 1.527838 1.470496 -2.473996 4 6 0 1.445155 3.354009 -1.492854 5 1 0 2.183898 4.032485 -1.095581 6 1 0 0.849683 3.776358 -2.281565 7 6 0 -0.917428 2.490257 0.129668 8 1 0 -1.972124 2.678418 0.061498 9 6 0 -0.512182 1.179351 0.070073 10 1 0 -1.279662 0.437054 -0.042706 11 6 0 -0.067486 3.594997 0.166726 12 1 0 0.711350 3.630171 0.909486 13 6 0 0.809932 0.748040 0.042059 14 1 0 1.503435 1.110005 0.786310 15 6 0 1.039800 -0.615471 -0.330001 16 7 0 1.229812 -1.694096 -0.652678 17 6 0 -0.665277 4.874106 -0.080674 18 7 0 -1.131033 5.891792 -0.305491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080481 0.000000 3 H 1.076519 1.809393 0.000000 4 C 1.387746 2.097749 2.125347 0.000000 5 H 2.092231 2.322722 2.982319 1.078840 0.000000 6 H 2.118555 2.971718 2.411208 1.074724 1.803411 7 C 3.305896 4.104199 3.714607 2.993400 3.673952 8 H 4.225969 5.102525 4.487487 3.814476 4.521598 9 C 3.027138 3.707031 3.273947 3.317084 4.094871 10 H 3.851456 4.552689 3.855027 4.246903 5.102148 11 C 3.050164 3.733023 3.745928 2.258398 2.617928 12 H 3.198371 3.583516 4.096193 2.527048 2.520030 13 C 2.342443 2.686621 2.714381 3.090396 3.737591 14 H 2.596865 2.600821 3.280265 3.198990 3.541953 15 C 3.054353 3.201220 3.030867 4.156118 4.847532 16 N 3.899725 3.935081 3.663422 5.122074 5.822386 17 C 4.094821 4.827169 4.703436 2.959539 3.139453 18 N 5.050590 5.792482 5.596415 3.806168 3.882014 6 7 8 9 10 6 H 0.000000 7 C 3.254348 0.000000 8 H 3.828578 1.073515 0.000000 9 C 3.758899 1.373409 2.092536 0.000000 10 H 4.549456 2.092025 2.348206 1.073662 0.000000 11 C 2.620729 1.394354 2.116326 2.458138 3.389076 12 H 3.197392 2.135517 2.970850 2.864989 3.881597 13 C 3.817267 2.454948 3.386233 1.390971 2.114309 14 H 4.116879 2.863015 3.881338 2.140214 2.980900 15 C 4.809669 3.699674 4.480475 2.406261 2.563250 16 N 5.720458 4.767758 5.466381 3.437093 3.348332 17 C 2.888611 2.406358 2.559123 3.700998 4.479547 18 N 3.507586 3.435903 3.341839 4.767717 5.463086 11 12 13 14 15 11 C 0.000000 12 H 1.076808 0.000000 13 C 2.981706 3.011450 0.000000 14 H 3.004474 2.644581 1.079757 0.000000 15 C 4.381879 4.435051 1.431932 2.106745 0.000000 16 N 5.507169 5.572879 2.573516 3.163627 1.141778 17 C 1.433416 2.103068 4.383576 4.429835 5.753687 18 N 2.574760 3.159980 5.508750 5.567579 6.859853 16 17 18 16 N 0.000000 17 C 6.860017 0.000000 18 N 7.952347 1.141558 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.650580 1.786391 0.182782 2 1 0 -1.135879 2.357998 -0.595159 3 1 0 -1.128640 1.860492 1.144479 4 6 0 0.735638 1.748115 0.130112 5 1 0 1.183842 2.287401 -0.689753 6 1 0 1.280650 1.832175 1.052570 7 6 0 0.670441 -1.244096 0.183672 8 1 0 1.156345 -1.985324 0.789405 9 6 0 -0.702963 -1.240293 0.183925 10 1 0 -1.191848 -1.977864 0.791979 11 6 0 1.478216 -0.303206 -0.453862 12 1 0 1.314592 -0.095982 -1.497797 13 6 0 -1.503488 -0.299704 -0.455804 14 1 0 -1.329894 -0.073635 -1.497261 15 6 0 -2.888783 -0.273402 -0.094289 16 7 0 -3.988218 -0.230349 0.210747 17 6 0 2.864860 -0.295534 -0.090763 18 7 0 3.964047 -0.266065 0.215952 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1523756 0.6770126 0.5788805 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 434.3226059436 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.019164867 A.U. after 15 cycles Convg = 0.7571D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003210639 -0.005655662 0.003073007 2 1 -0.007725583 -0.007180804 0.006101641 3 1 -0.006128525 -0.004532028 0.009008165 4 6 -0.000642071 0.004481664 0.002201437 5 1 -0.008688187 0.001563689 0.006366892 6 1 -0.008194498 -0.000438366 0.007665791 7 6 -0.001761647 -0.003686177 0.003535898 8 1 0.000570914 0.000137367 -0.009123085 9 6 -0.003534144 0.002962903 0.003917951 10 1 0.000383825 0.000935910 -0.008958578 11 6 0.007249689 0.000384247 -0.000126497 12 1 0.007481574 -0.003363815 -0.010869899 13 6 0.008403079 0.004365935 -0.000224157 14 1 0.002330332 0.007469853 -0.012658810 15 6 0.004198234 -0.000974269 -0.000758466 16 7 -0.000350294 0.001680558 0.000617810 17 6 0.002494108 0.003454307 -0.000199704 18 7 0.000702556 -0.001605312 0.000430602 ------------------------------------------------------------------- Cartesian Forces: Max 0.012658810 RMS 0.005152018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008040855 RMS 0.002655560 Search for a saddle point. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04481 0.00011 0.00064 0.00637 0.00831 Eigenvalues --- 0.01172 0.01260 0.01646 0.01778 0.02148 Eigenvalues --- 0.02175 0.02584 0.02987 0.03778 0.03812 Eigenvalues --- 0.06270 0.06399 0.08557 0.08607 0.09350 Eigenvalues --- 0.09735 0.10893 0.11124 0.12490 0.12560 Eigenvalues --- 0.13673 0.14592 0.14858 0.15965 0.16291 Eigenvalues --- 0.16414 0.18273 0.22950 0.24062 0.29727 Eigenvalues --- 0.30144 0.32407 0.33402 0.34726 0.35734 Eigenvalues --- 0.40070 0.40253 0.41828 0.50398 0.52352 Eigenvalues --- 0.53446 1.32318 1.32450 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R13 R6 1 -0.40268 -0.39752 -0.22708 -0.22409 -0.21224 R12 D28 D43 D33 D38 1 -0.20188 -0.20094 0.19999 -0.17415 0.17315 RFO step: Lambda0=1.011178327D-04 Lambda=-2.19687473D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.05959222 RMS(Int)= 0.00130452 Iteration 2 RMS(Cart)= 0.00178966 RMS(Int)= 0.00051647 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00051647 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04181 -0.00013 0.00000 -0.00341 -0.00325 2.03856 R2 2.03433 -0.00028 0.00000 -0.00234 -0.00215 2.03218 R3 2.62246 0.00344 0.00000 -0.00644 -0.00621 2.61625 R4 4.42658 -0.00432 0.00000 -0.07320 -0.07351 4.35306 R5 4.90736 -0.00804 0.00000 -0.12590 -0.12613 4.78123 R6 5.07698 -0.00787 0.00000 -0.11185 -0.11173 4.96525 R7 5.12944 -0.00726 0.00000 -0.11721 -0.11687 5.01257 R8 2.03871 0.00100 0.00000 -0.00171 -0.00139 2.03732 R9 2.03093 0.00089 0.00000 -0.00099 -0.00062 2.03032 R10 4.26775 -0.00368 0.00000 -0.04183 -0.04236 4.22539 R11 4.77543 -0.00697 0.00000 -0.09658 -0.09706 4.67837 R12 4.94717 -0.00688 0.00000 -0.08521 -0.08520 4.86196 R13 4.95246 -0.00661 0.00000 -0.08564 -0.08527 4.86719 R14 2.02865 0.00004 0.00000 -0.00087 -0.00087 2.02778 R15 2.59537 -0.00233 0.00000 0.00451 0.00427 2.59964 R16 2.63495 0.00212 0.00000 -0.01101 -0.01115 2.62380 R17 2.02893 0.00002 0.00000 -0.00084 -0.00084 2.02809 R18 2.62855 0.00297 0.00000 -0.00872 -0.00886 2.61969 R19 2.03487 0.00061 0.00000 -0.00161 -0.00109 2.03378 R20 2.70876 0.00028 0.00000 0.00688 0.00688 2.71564 R21 2.04044 -0.00121 0.00000 -0.00484 -0.00460 2.03585 R22 2.70596 -0.00002 0.00000 0.00517 0.00517 2.71113 R23 2.15765 -0.00182 0.00000 -0.00071 -0.00071 2.15694 R24 2.15723 -0.00180 0.00000 -0.00059 -0.00059 2.15664 A1 1.99032 -0.00036 0.00000 0.00987 0.00897 1.99929 A2 2.02186 0.00275 0.00000 0.01845 0.01772 2.03958 A3 1.36497 -0.00119 0.00000 -0.01509 -0.01430 1.35067 A4 2.07076 0.00026 0.00000 0.00816 0.00830 2.07906 A5 2.10724 -0.00075 0.00000 -0.00749 -0.00767 2.09957 A6 1.90583 -0.00027 0.00000 -0.00449 -0.00509 1.90074 A7 1.78953 -0.00137 0.00000 -0.02704 -0.02780 1.76173 A8 2.01534 0.00277 0.00000 0.02051 0.01968 2.03502 A9 2.06216 0.00064 0.00000 0.01181 0.01186 2.07402 A10 1.94262 -0.00011 0.00000 -0.00878 -0.00951 1.93311 A11 1.84775 -0.00148 0.00000 -0.03491 -0.03568 1.81207 A12 1.98504 -0.00050 0.00000 0.00924 0.00821 1.99325 A13 1.34903 -0.00161 0.00000 -0.01493 -0.01385 1.33517 A14 2.08727 -0.00065 0.00000 -0.00434 -0.00464 2.08264 A15 2.04254 0.00053 0.00000 0.01223 0.01261 2.05515 A16 2.05070 0.00001 0.00000 0.01058 0.01104 2.06173 A17 2.18650 -0.00056 0.00000 -0.02344 -0.02434 2.16216 A18 2.04153 0.00034 0.00000 0.01177 0.01217 2.05371 A19 2.18622 -0.00013 0.00000 -0.02048 -0.02138 2.16484 A20 2.05211 -0.00023 0.00000 0.00818 0.00860 2.06071 A21 1.87989 -0.00121 0.00000 -0.01872 -0.01896 1.86093 A22 1.82112 -0.00146 0.00000 -0.01065 -0.01046 1.81066 A23 0.70288 0.00122 0.00000 0.01438 0.01449 0.71737 A24 2.27025 0.00035 0.00000 0.00014 -0.00079 2.26946 A25 1.27147 -0.00155 0.00000 -0.01976 -0.01888 1.25259 A26 1.69744 -0.00378 0.00000 -0.03923 -0.03901 1.65843 A27 1.81659 -0.00224 0.00000 -0.04270 -0.04311 1.77348 A28 1.97035 -0.00067 0.00000 -0.01084 -0.01167 1.95868 A29 1.49368 -0.00108 0.00000 -0.00024 0.00087 1.49455 A30 2.07727 0.00018 0.00000 0.01101 0.01073 2.08800 A31 2.03556 0.00272 0.00000 0.02031 0.01991 2.05547 A32 1.97310 0.00001 0.00000 0.00737 0.00630 1.97940 A33 1.84136 -0.00130 0.00000 -0.01285 -0.01311 1.82825 A34 1.84114 -0.00175 0.00000 -0.01695 -0.01679 1.82436 A35 0.68316 0.00090 0.00000 0.01725 0.01748 0.70063 A36 2.23196 -0.00008 0.00000 0.00424 0.00353 2.23550 A37 1.28789 -0.00118 0.00000 -0.02108 -0.02043 1.26746 A38 1.69844 -0.00392 0.00000 -0.04226 -0.04208 1.65636 A39 1.75944 -0.00228 0.00000 -0.03483 -0.03529 1.72415 A40 1.96040 -0.00081 0.00000 -0.01159 -0.01211 1.94828 A41 1.54093 -0.00107 0.00000 -0.00871 -0.00778 1.53314 A42 2.08593 0.00010 0.00000 0.00921 0.00893 2.09486 A43 2.04101 0.00298 0.00000 0.02012 0.01975 2.06077 A44 1.97708 -0.00020 0.00000 0.00723 0.00619 1.98327 A45 3.11689 0.00026 0.00000 0.00124 0.00124 3.11814 A46 3.11564 0.00018 0.00000 0.00109 0.00109 3.11673 A47 3.14215 0.00003 0.00000 -0.00109 -0.00109 3.14106 A48 3.14021 0.00000 0.00000 0.00137 0.00137 3.14157 D1 -0.00930 -0.00001 0.00000 0.00093 0.00087 -0.00843 D2 2.42568 0.00380 0.00000 0.06172 0.06241 2.48810 D3 -1.91590 0.00135 0.00000 0.02773 0.02851 -1.88739 D4 -1.46194 0.00183 0.00000 0.02869 0.02889 -1.43305 D5 -2.47524 -0.00377 0.00000 -0.05647 -0.05717 -2.53241 D6 -0.04026 0.00004 0.00000 0.00431 0.00438 -0.03589 D7 1.90134 -0.00242 0.00000 -0.02968 -0.02953 1.87181 D8 2.35530 -0.00193 0.00000 -0.02872 -0.02915 2.32615 D9 1.86577 -0.00141 0.00000 -0.02212 -0.02291 1.84286 D10 -1.98243 0.00239 0.00000 0.03866 0.03863 -1.94380 D11 -0.04083 -0.00006 0.00000 0.00467 0.00473 -0.03610 D12 0.41313 0.00043 0.00000 0.00563 0.00511 0.41824 D13 1.43621 -0.00153 0.00000 -0.02545 -0.02583 1.41039 D14 -2.41199 0.00228 0.00000 0.03533 0.03572 -2.37627 D15 -0.47039 -0.00017 0.00000 0.00134 0.00182 -0.46857 D16 -0.01643 0.00031 0.00000 0.00230 0.00219 -0.01423 D17 0.75307 0.00166 0.00000 0.04629 0.04636 0.79943 D18 2.92403 0.00352 0.00000 0.05404 0.05385 2.97788 D19 -0.68387 -0.00189 0.00000 -0.05474 -0.05498 -0.73885 D20 -2.85788 -0.00363 0.00000 -0.06269 -0.06265 -2.92053 D21 0.00237 0.00001 0.00000 -0.00062 -0.00076 0.00160 D22 3.05396 -0.00029 0.00000 -0.00733 -0.00796 3.04600 D23 -3.04744 0.00032 0.00000 0.00690 0.00721 -3.04022 D24 0.00416 0.00002 0.00000 0.00019 0.00002 0.00418 D25 -2.18885 0.00238 0.00000 0.05820 0.05804 -2.13081 D26 -2.37260 0.00385 0.00000 0.08562 0.08619 -2.28641 D27 -1.75789 0.00296 0.00000 0.06012 0.05948 -1.69842 D28 2.31374 0.00571 0.00000 0.10435 0.10448 2.41822 D29 -0.15016 0.00131 0.00000 0.04350 0.04286 -0.10730 D30 0.86057 0.00209 0.00000 0.05072 0.05010 0.91066 D31 0.67681 0.00356 0.00000 0.07814 0.07825 0.75506 D32 1.29152 0.00268 0.00000 0.05264 0.05154 1.34306 D33 -0.92003 0.00542 0.00000 0.09686 0.09654 -0.82349 D34 2.89925 0.00103 0.00000 0.03602 0.03492 2.93418 D35 -0.85574 -0.00220 0.00000 -0.05244 -0.05193 -0.90766 D36 -0.71037 -0.00372 0.00000 -0.07500 -0.07504 -0.78541 D37 -1.26162 -0.00251 0.00000 -0.05706 -0.05616 -1.31778 D38 0.89445 -0.00534 0.00000 -0.09462 -0.09445 0.80000 D39 -2.89538 -0.00077 0.00000 -0.03343 -0.03247 -2.92785 D40 2.19537 -0.00247 0.00000 -0.05903 -0.05899 2.13638 D41 2.34073 -0.00399 0.00000 -0.08159 -0.08210 2.25863 D42 1.78949 -0.00278 0.00000 -0.06366 -0.06323 1.72626 D43 -2.33763 -0.00561 0.00000 -0.10121 -0.10152 -2.43915 D44 0.15572 -0.00104 0.00000 -0.04003 -0.03954 0.11619 Item Value Threshold Converged? Maximum Force 0.008041 0.000450 NO RMS Force 0.002656 0.000300 NO Maximum Displacement 0.214407 0.001800 NO RMS Displacement 0.059743 0.001200 NO Predicted change in Energy=-1.115084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815628 2.017298 -1.609638 2 1 0 2.821825 1.787866 -1.295553 3 1 0 1.461800 1.431190 -2.438935 4 6 0 1.409856 3.335970 -1.494794 5 1 0 2.130471 4.029425 -1.092128 6 1 0 0.776806 3.751530 -2.256953 7 6 0 -0.933940 2.491452 0.085439 8 1 0 -1.981363 2.694814 -0.028574 9 6 0 -0.525830 1.179143 0.024176 10 1 0 -1.277806 0.430343 -0.135910 11 6 0 -0.063305 3.569638 0.170982 12 1 0 0.745312 3.545638 0.880798 13 6 0 0.800774 0.777331 0.045310 14 1 0 1.481883 1.203865 0.762795 15 6 0 1.099045 -0.584960 -0.291546 16 7 0 1.343271 -1.660844 -0.584163 17 6 0 -0.604429 4.885070 -0.033833 18 7 0 -1.023953 5.929421 -0.222955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078759 0.000000 3 H 1.075383 1.812238 0.000000 4 C 1.384462 2.104751 2.126567 0.000000 5 H 2.101333 2.354557 3.001972 1.078103 0.000000 6 H 2.122670 2.993721 2.426172 1.074397 1.807333 7 C 3.264695 4.062997 3.638158 2.950208 3.625278 8 H 4.168445 5.049595 4.388845 3.749833 4.451911 9 C 2.975614 3.649524 3.175078 3.272011 4.052922 10 H 3.776193 4.471534 3.716324 4.184825 5.048178 11 C 3.018403 3.694511 3.702778 2.235981 2.572840 12 H 3.111860 3.483988 4.000609 2.475685 2.458690 13 C 2.303541 2.627497 2.652538 3.047873 3.692963 14 H 2.530119 2.524540 3.209853 3.106085 3.441685 15 C 3.003765 3.099404 2.967783 4.113162 4.795552 16 N 3.847525 3.819136 3.607618 5.079550 5.766878 17 C 4.069883 4.787883 4.688614 2.931119 3.054798 18 N 5.028998 5.752648 5.596751 3.777167 3.783628 6 7 8 9 10 6 H 0.000000 7 C 3.162475 0.000000 8 H 3.699975 1.073056 0.000000 9 C 3.676627 1.375668 2.102051 0.000000 10 H 4.444157 2.101288 2.373677 1.073218 0.000000 11 C 2.575604 1.388455 2.117566 2.439252 3.379995 12 H 3.144657 2.136303 2.997602 2.819557 3.851203 13 C 3.761229 2.439068 3.379717 1.386281 2.115120 14 H 4.013304 2.820087 3.852696 2.139411 3.003646 15 C 4.771981 3.706677 4.507215 2.419082 2.589301 16 N 5.693233 4.782847 5.507598 3.453859 3.382904 17 C 2.852189 2.419134 2.587121 3.707215 4.506490 18 N 3.481823 3.452947 3.378920 4.782713 5.505623 11 12 13 14 15 11 C 0.000000 12 H 1.076233 0.000000 13 C 2.925645 2.892168 0.000000 14 H 2.886993 2.457715 1.077323 0.000000 15 C 4.338856 4.308289 1.434669 2.111420 0.000000 16 N 5.468697 5.441610 2.575896 3.168607 1.141402 17 C 1.437055 2.110078 4.342162 4.305646 5.734934 18 N 2.578102 3.167175 5.472260 5.438915 6.851933 16 17 18 16 N 0.000000 17 C 6.851671 0.000000 18 N 7.959042 1.141244 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.660984 1.738599 0.216846 2 1 0 -1.162711 2.289695 -0.563079 3 1 0 -1.152633 1.769191 1.172772 4 6 0 0.722419 1.709268 0.171337 5 1 0 1.189714 2.233984 -0.646351 6 1 0 1.272178 1.751574 1.093457 7 6 0 0.676353 -1.239353 0.256439 8 1 0 1.174131 -1.941873 0.896855 9 6 0 -0.699312 -1.236517 0.255526 10 1 0 -1.199541 -1.936589 0.896983 11 6 0 1.452766 -0.316323 -0.431315 12 1 0 1.222748 -0.086870 -1.457337 13 6 0 -1.472877 -0.316275 -0.434784 14 1 0 -1.234911 -0.070430 -1.456331 15 6 0 -2.875992 -0.258438 -0.141188 16 7 0 -3.987838 -0.191072 0.107929 17 6 0 2.858921 -0.273435 -0.138033 18 7 0 3.971162 -0.216620 0.111223 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2723799 0.6795345 0.5848173 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 436.5293937102 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.030008921 A.U. after 15 cycles Convg = 0.5345D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002001575 -0.005070293 0.002788518 2 1 -0.005982635 -0.005201285 0.004441581 3 1 -0.004380373 -0.003021977 0.007240160 4 6 -0.000925155 0.004578754 0.001409801 5 1 -0.006634645 0.000647749 0.004282355 6 1 -0.005525267 -0.000864170 0.006213329 7 6 -0.002355459 -0.002677095 0.003800283 8 1 0.000909874 0.000218828 -0.007786936 9 6 -0.003519314 0.000750550 0.004057912 10 1 0.000666126 0.000980734 -0.007663214 11 6 0.006206356 0.003939965 -0.000548889 12 1 0.004404949 -0.002370131 -0.008740748 13 6 0.008401656 0.001893424 -0.002131223 14 1 0.001430871 0.005118160 -0.009646379 15 6 0.002040373 0.002263951 0.000786776 16 7 -0.000247674 0.001050274 0.000327519 17 6 0.003085464 -0.001159171 0.000932720 18 7 0.000423278 -0.001078268 0.000236436 ------------------------------------------------------------------- Cartesian Forces: Max 0.009646379 RMS 0.004117646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006037800 RMS 0.002052229 Search for a saddle point. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04444 0.00027 0.00067 0.00729 0.00830 Eigenvalues --- 0.01258 0.01308 0.01626 0.01777 0.02169 Eigenvalues --- 0.02171 0.02577 0.02969 0.03749 0.03778 Eigenvalues --- 0.06208 0.06343 0.08548 0.08587 0.09233 Eigenvalues --- 0.09555 0.10814 0.11018 0.12467 0.12556 Eigenvalues --- 0.13519 0.14363 0.14722 0.15943 0.16242 Eigenvalues --- 0.16253 0.18085 0.22894 0.24256 0.29640 Eigenvalues --- 0.30062 0.32295 0.33306 0.34472 0.35542 Eigenvalues --- 0.40052 0.40247 0.41729 0.50277 0.51964 Eigenvalues --- 0.53380 1.32318 1.32452 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R13 R6 1 -0.41112 -0.40127 -0.23933 -0.23202 -0.22209 R12 D28 D43 D2 D33 1 -0.20806 -0.19293 0.19243 -0.16894 -0.16608 RFO step: Lambda0=1.953903834D-04 Lambda=-1.51852445D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.06702100 RMS(Int)= 0.00165729 Iteration 2 RMS(Cart)= 0.00229084 RMS(Int)= 0.00063398 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00063398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03856 -0.00019 0.00000 -0.00391 -0.00367 2.03489 R2 2.03218 -0.00047 0.00000 -0.00404 -0.00379 2.02839 R3 2.61625 0.00268 0.00000 -0.00778 -0.00742 2.60883 R4 4.35306 -0.00359 0.00000 -0.06892 -0.06938 4.28368 R5 4.78123 -0.00601 0.00000 -0.12537 -0.12571 4.65552 R6 4.96525 -0.00604 0.00000 -0.11407 -0.11394 4.85131 R7 5.01257 -0.00572 0.00000 -0.12136 -0.12092 4.89165 R8 2.03732 0.00030 0.00000 -0.00329 -0.00291 2.03441 R9 2.03032 0.00003 0.00000 -0.00337 -0.00298 2.02733 R10 4.22539 -0.00298 0.00000 -0.02828 -0.02896 4.19643 R11 4.67837 -0.00519 0.00000 -0.08931 -0.08988 4.58849 R12 4.86196 -0.00514 0.00000 -0.07629 -0.07628 4.78568 R13 4.86719 -0.00489 0.00000 -0.07802 -0.07746 4.78972 R14 2.02778 -0.00002 0.00000 -0.00083 -0.00083 2.02695 R15 2.59964 -0.00140 0.00000 0.00668 0.00631 2.60595 R16 2.62380 0.00230 0.00000 -0.00895 -0.00916 2.61464 R17 2.02809 -0.00001 0.00000 -0.00096 -0.00096 2.02713 R18 2.61969 0.00249 0.00000 -0.00783 -0.00801 2.61168 R19 2.03378 -0.00031 0.00000 -0.00367 -0.00308 2.03070 R20 2.71564 -0.00354 0.00000 -0.02188 -0.02188 2.69376 R21 2.03585 -0.00094 0.00000 -0.00429 -0.00388 2.03197 R22 2.71113 -0.00304 0.00000 -0.01751 -0.01751 2.69362 R23 2.15694 -0.00113 0.00000 -0.00072 -0.00072 2.15621 R24 2.15664 -0.00118 0.00000 -0.00070 -0.00070 2.15594 A1 1.99929 -0.00015 0.00000 0.00907 0.00796 2.00726 A2 2.03958 0.00172 0.00000 0.01986 0.01894 2.05851 A3 1.35067 -0.00067 0.00000 -0.01314 -0.01212 1.33856 A4 2.07906 0.00004 0.00000 0.00806 0.00816 2.08722 A5 2.09957 -0.00047 0.00000 -0.01067 -0.01104 2.08853 A6 1.90074 -0.00007 0.00000 -0.00340 -0.00417 1.89657 A7 1.76173 -0.00101 0.00000 -0.03044 -0.03126 1.73047 A8 2.03502 0.00161 0.00000 0.02140 0.02047 2.05549 A9 2.07402 0.00024 0.00000 0.01076 0.01063 2.08465 A10 1.93311 -0.00025 0.00000 -0.01227 -0.01323 1.91988 A11 1.81207 -0.00127 0.00000 -0.04100 -0.04178 1.77029 A12 1.99325 -0.00009 0.00000 0.01009 0.00882 2.00207 A13 1.33517 -0.00078 0.00000 -0.01066 -0.00939 1.32578 A14 2.08264 -0.00032 0.00000 -0.00692 -0.00749 2.07515 A15 2.05515 0.00047 0.00000 0.01229 0.01271 2.06786 A16 2.06173 -0.00006 0.00000 0.00897 0.00952 2.07125 A17 2.16216 -0.00045 0.00000 -0.02292 -0.02412 2.13803 A18 2.05371 0.00049 0.00000 0.01303 0.01348 2.06719 A19 2.16484 -0.00053 0.00000 -0.02395 -0.02511 2.13973 A20 2.06071 0.00000 0.00000 0.00938 0.00985 2.07057 A21 1.86093 -0.00102 0.00000 -0.02572 -0.02601 1.83492 A22 1.81066 -0.00092 0.00000 -0.01018 -0.00994 1.80072 A23 0.71737 0.00081 0.00000 0.01311 0.01311 0.73049 A24 2.26946 -0.00004 0.00000 -0.00879 -0.01000 2.25946 A25 1.25259 -0.00074 0.00000 -0.01629 -0.01527 1.23732 A26 1.65843 -0.00249 0.00000 -0.04040 -0.04001 1.61841 A27 1.77348 -0.00190 0.00000 -0.05153 -0.05190 1.72158 A28 1.95868 -0.00035 0.00000 -0.01359 -0.01484 1.94384 A29 1.49455 -0.00039 0.00000 0.00515 0.00646 1.50101 A30 2.08800 0.00008 0.00000 0.00700 0.00647 2.09446 A31 2.05547 0.00177 0.00000 0.02396 0.02341 2.07888 A32 1.97940 -0.00007 0.00000 0.00913 0.00781 1.98721 A33 1.82825 -0.00092 0.00000 -0.01756 -0.01796 1.81029 A34 1.82436 -0.00107 0.00000 -0.01592 -0.01570 1.80866 A35 0.70063 0.00071 0.00000 0.01797 0.01820 0.71883 A36 2.23550 -0.00005 0.00000 -0.00029 -0.00135 2.23414 A37 1.26746 -0.00060 0.00000 -0.01794 -0.01712 1.25035 A38 1.65636 -0.00262 0.00000 -0.04478 -0.04446 1.61190 A39 1.72415 -0.00178 0.00000 -0.04235 -0.04295 1.68120 A40 1.94828 -0.00046 0.00000 -0.01259 -0.01344 1.93485 A41 1.53314 -0.00045 0.00000 -0.00378 -0.00259 1.53055 A42 2.09486 -0.00003 0.00000 0.00496 0.00465 2.09951 A43 2.06077 0.00180 0.00000 0.02262 0.02214 2.08291 A44 1.98327 -0.00007 0.00000 0.00846 0.00720 1.99047 A45 3.11814 0.00009 0.00000 0.00053 0.00053 3.11866 A46 3.11673 0.00009 0.00000 0.00085 0.00085 3.11758 A47 3.14106 -0.00001 0.00000 -0.00194 -0.00194 3.13911 A48 3.14157 0.00001 0.00000 0.00211 0.00211 3.14369 D1 -0.00843 -0.00002 0.00000 -0.00010 -0.00016 -0.00859 D2 2.48810 0.00273 0.00000 0.07011 0.07091 2.55900 D3 -1.88739 0.00108 0.00000 0.03060 0.03153 -1.85586 D4 -1.43305 0.00118 0.00000 0.02748 0.02777 -1.40528 D5 -2.53241 -0.00267 0.00000 -0.06501 -0.06581 -2.59822 D6 -0.03589 0.00008 0.00000 0.00520 0.00526 -0.03062 D7 1.87181 -0.00157 0.00000 -0.03431 -0.03411 1.83770 D8 2.32615 -0.00147 0.00000 -0.03743 -0.03788 2.28828 D9 1.84286 -0.00104 0.00000 -0.02625 -0.02717 1.81569 D10 -1.94380 0.00171 0.00000 0.04397 0.04390 -1.89990 D11 -0.03610 0.00006 0.00000 0.00445 0.00453 -0.03157 D12 0.41824 0.00016 0.00000 0.00134 0.00076 0.41900 D13 1.41039 -0.00106 0.00000 -0.02726 -0.02761 1.38278 D14 -2.37627 0.00169 0.00000 0.04295 0.04346 -2.33281 D15 -0.46857 0.00004 0.00000 0.00344 0.00409 -0.46448 D16 -0.01423 0.00014 0.00000 0.00032 0.00032 -0.01391 D17 0.79943 0.00150 0.00000 0.05155 0.05169 0.85111 D18 2.97788 0.00258 0.00000 0.06079 0.06059 3.03847 D19 -0.73885 -0.00163 0.00000 -0.05770 -0.05801 -0.79686 D20 -2.92053 -0.00267 0.00000 -0.06700 -0.06697 -2.98750 D21 0.00160 -0.00002 0.00000 -0.00134 -0.00153 0.00007 D22 3.04600 -0.00050 0.00000 -0.01970 -0.02054 3.02546 D23 -3.04022 0.00048 0.00000 0.01788 0.01827 -3.02195 D24 0.00418 -0.00001 0.00000 -0.00048 -0.00074 0.00344 D25 -2.13081 0.00217 0.00000 0.07330 0.07323 -2.05758 D26 -2.28641 0.00335 0.00000 0.10548 0.10588 -2.18054 D27 -1.69842 0.00237 0.00000 0.07187 0.07131 -1.62711 D28 2.41822 0.00435 0.00000 0.12788 0.12791 2.54613 D29 -0.10730 0.00130 0.00000 0.05563 0.05486 -0.05244 D30 0.91066 0.00170 0.00000 0.05418 0.05356 0.96422 D31 0.75506 0.00288 0.00000 0.08636 0.08621 0.84127 D32 1.34306 0.00190 0.00000 0.05275 0.05164 1.39470 D33 -0.82349 0.00388 0.00000 0.10876 0.10823 -0.71526 D34 2.93418 0.00083 0.00000 0.03651 0.03519 2.96937 D35 -0.90766 -0.00174 0.00000 -0.05710 -0.05653 -0.96419 D36 -0.78541 -0.00296 0.00000 -0.08473 -0.08468 -0.87009 D37 -1.31778 -0.00188 0.00000 -0.06009 -0.05903 -1.37681 D38 0.80000 -0.00385 0.00000 -0.10610 -0.10575 0.69425 D39 -2.92785 -0.00072 0.00000 -0.03686 -0.03563 -2.96348 D40 2.13638 -0.00220 0.00000 -0.07534 -0.07539 2.06099 D41 2.25863 -0.00342 0.00000 -0.10297 -0.10354 2.15509 D42 1.72626 -0.00234 0.00000 -0.07833 -0.07789 1.64837 D43 -2.43915 -0.00431 0.00000 -0.12434 -0.12461 -2.56376 D44 0.11619 -0.00118 0.00000 -0.05510 -0.05449 0.06170 Item Value Threshold Converged? Maximum Force 0.006038 0.000450 NO RMS Force 0.002052 0.000300 NO Maximum Displacement 0.229746 0.001800 NO RMS Displacement 0.067202 0.001200 NO Predicted change in Energy=-8.685634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774523 2.001294 -1.607112 2 1 0 2.770615 1.750174 -1.284197 3 1 0 1.387276 1.390769 -2.400487 4 6 0 1.373091 3.318000 -1.502168 5 1 0 2.074902 4.025422 -1.094739 6 1 0 0.699910 3.723848 -2.232274 7 6 0 -0.949935 2.493119 0.038302 8 1 0 -1.984921 2.715057 -0.135069 9 6 0 -0.539749 1.178078 -0.025561 10 1 0 -1.271018 0.424969 -0.246432 11 6 0 -0.060246 3.543383 0.178919 12 1 0 0.776161 3.453247 0.847548 13 6 0 0.789780 0.808353 0.049895 14 1 0 1.453134 1.306000 0.734379 15 6 0 1.158041 -0.537621 -0.240805 16 7 0 1.460922 -1.607384 -0.497310 17 6 0 -0.534063 4.878972 0.025013 18 7 0 -0.902377 5.948510 -0.123382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076817 0.000000 3 H 1.073380 1.813533 0.000000 4 C 1.380534 2.111554 2.126357 0.000000 5 H 2.109466 2.386768 3.019802 1.076561 0.000000 6 H 2.124338 3.013644 2.438037 1.072818 1.809844 7 C 3.220551 4.017893 3.553227 2.906876 3.575105 8 H 4.099974 4.986644 4.272888 3.675425 4.372664 9 C 2.921445 3.587474 3.065768 3.227784 4.010849 10 H 3.689386 4.378118 3.555172 4.115557 4.987792 11 C 2.989034 3.656512 3.658196 2.220655 2.532474 12 H 3.021630 3.379739 3.895767 2.428123 2.405533 13 C 2.266826 2.567204 2.588549 3.007903 3.648460 14 H 2.463596 2.451061 3.136704 3.009435 3.335795 15 C 2.948378 2.987150 2.904387 4.062400 4.731934 16 N 3.788478 3.688859 3.551961 5.027610 5.697578 17 C 4.034158 4.735430 4.662848 2.899336 2.964640 18 N 4.994773 5.697752 5.585760 3.741442 3.675050 6 7 8 9 10 6 H 0.000000 7 C 3.064669 0.000000 8 H 3.553062 1.072618 0.000000 9 C 3.589886 1.379008 2.112539 0.000000 10 H 4.325590 2.112206 2.401367 1.072712 0.000000 11 C 2.534612 1.383609 2.118746 2.422065 3.372150 12 H 3.092627 2.134510 3.022257 2.769536 3.815521 13 C 3.703577 2.421814 3.371750 1.382041 2.116998 14 H 3.900560 2.769209 3.815967 2.136693 3.026419 15 C 4.726093 3.702277 4.524302 2.423313 2.612842 16 N 5.657850 4.786777 5.539724 3.461796 3.414219 17 C 2.819990 2.421863 2.610200 3.701244 4.522712 18 N 3.458883 3.459499 3.409877 4.785195 5.537197 11 12 13 14 15 11 C 0.000000 12 H 1.074600 0.000000 13 C 2.866981 2.762589 0.000000 14 H 2.757669 2.254278 1.075272 0.000000 15 C 4.279601 4.154199 1.425402 2.106420 0.000000 16 N 5.413098 5.280864 2.566252 3.163056 1.141019 17 C 1.425478 2.103793 4.280551 4.149492 5.680964 18 N 2.566166 3.160148 5.414299 5.276086 6.806542 16 17 18 16 N 0.000000 17 C 6.806291 0.000000 18 N 7.925688 1.140872 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.670220 1.690747 0.260093 2 1 0 -1.190006 2.219105 -0.521057 3 1 0 -1.174606 1.670263 1.207363 4 6 0 0.709682 1.673541 0.222049 5 1 0 1.195426 2.183205 -0.592370 6 1 0 1.262539 1.668457 1.141430 7 6 0 0.682454 -1.230979 0.335843 8 1 0 1.192848 -1.881804 1.018803 9 6 0 -0.696553 -1.229620 0.334963 10 1 0 -1.208518 -1.879681 1.017623 11 6 0 1.427234 -0.331781 -0.406531 12 1 0 1.124341 -0.079369 -1.406186 13 6 0 -1.439744 -0.333500 -0.409802 14 1 0 -1.129899 -0.066515 -1.404248 15 6 0 -2.846336 -0.245497 -0.196434 16 7 0 -3.968474 -0.153256 -0.011449 17 6 0 2.834621 -0.254659 -0.193683 18 7 0 3.957196 -0.170055 -0.008599 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3682748 0.6872146 0.5955926 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 439.6264478456 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.038324113 A.U. after 15 cycles Convg = 0.9319D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001592881 -0.002938739 0.001876546 2 1 -0.003898187 -0.003238406 0.002701128 3 1 -0.002759663 -0.001863336 0.004675670 4 6 0.000075692 0.003051014 0.000272954 5 1 -0.004175079 0.000269309 0.002399434 6 1 -0.003494001 -0.000693725 0.004023585 7 6 -0.002200325 -0.001206989 0.003596569 8 1 0.001034553 0.000234682 -0.005677761 9 6 -0.002427158 -0.000451039 0.003883009 10 1 0.000815700 0.000886824 -0.005589178 11 6 0.006220921 -0.002477293 0.000512540 12 1 0.002031758 -0.001385248 -0.005643904 13 6 0.005029160 0.005854872 -0.001083193 14 1 0.000356410 0.002525432 -0.006226652 15 6 0.001925201 -0.002379877 -0.000120946 16 7 -0.000084581 0.000171539 0.000135990 17 6 -0.000046242 0.003773683 0.000142506 18 7 0.000002959 -0.000132703 0.000121703 ------------------------------------------------------------------- Cartesian Forces: Max 0.006226652 RMS 0.002922987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003824585 RMS 0.001308169 Search for a saddle point. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04419 0.00018 0.00075 0.00789 0.00829 Eigenvalues --- 0.01254 0.01337 0.01650 0.01776 0.02164 Eigenvalues --- 0.02206 0.02558 0.02947 0.03730 0.03758 Eigenvalues --- 0.06127 0.06263 0.08532 0.08551 0.09056 Eigenvalues --- 0.09285 0.10703 0.10881 0.12426 0.12550 Eigenvalues --- 0.13311 0.14085 0.14545 0.15903 0.16074 Eigenvalues --- 0.16169 0.17846 0.22818 0.24518 0.29539 Eigenvalues --- 0.29958 0.32148 0.33168 0.34163 0.35301 Eigenvalues --- 0.40022 0.40239 0.41593 0.50126 0.51463 Eigenvalues --- 0.53307 1.32318 1.32453 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R13 R6 1 -0.41340 -0.40163 -0.24303 -0.23446 -0.22427 R12 D28 D43 D2 D5 1 -0.20883 -0.19105 0.19047 -0.16989 0.16691 RFO step: Lambda0=5.294957401D-05 Lambda=-7.74509026D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.847 Iteration 1 RMS(Cart)= 0.06185730 RMS(Int)= 0.00145249 Iteration 2 RMS(Cart)= 0.00187372 RMS(Int)= 0.00050870 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00050869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03489 -0.00019 0.00000 -0.00542 -0.00543 2.02946 R2 2.02839 -0.00024 0.00000 -0.00324 -0.00314 2.02526 R3 2.60883 0.00183 0.00000 -0.00399 -0.00369 2.60514 R4 4.28368 -0.00223 0.00000 -0.08803 -0.08831 4.19537 R5 4.65552 -0.00360 0.00000 -0.12009 -0.12013 4.53539 R6 4.85131 -0.00382 0.00000 -0.12171 -0.12140 4.72991 R7 4.89165 -0.00357 0.00000 -0.14363 -0.14333 4.74832 R8 2.03441 -0.00001 0.00000 -0.00426 -0.00396 2.03045 R9 2.02733 0.00001 0.00000 -0.00215 -0.00172 2.02561 R10 4.19643 -0.00158 0.00000 -0.02225 -0.02316 4.17327 R11 4.58849 -0.00299 0.00000 -0.06590 -0.06628 4.52221 R12 4.78568 -0.00309 0.00000 -0.06481 -0.06466 4.72103 R13 4.78972 -0.00285 0.00000 -0.07110 -0.07075 4.71897 R14 2.02695 -0.00003 0.00000 -0.00128 -0.00128 2.02567 R15 2.60595 -0.00032 0.00000 0.00662 0.00632 2.61227 R16 2.61464 0.00149 0.00000 -0.00914 -0.00930 2.60535 R17 2.02713 -0.00003 0.00000 -0.00136 -0.00136 2.02577 R18 2.61168 0.00163 0.00000 -0.00608 -0.00623 2.60545 R19 2.03070 -0.00056 0.00000 -0.00617 -0.00578 2.02492 R20 2.69376 0.00340 0.00000 0.02453 0.02453 2.71830 R21 2.03197 -0.00098 0.00000 -0.00836 -0.00835 2.02362 R22 2.69362 0.00256 0.00000 0.02002 0.02002 2.71363 R23 2.15621 -0.00021 0.00000 -0.00022 -0.00022 2.15599 R24 2.15594 -0.00014 0.00000 0.00003 0.00003 2.15597 A1 2.00726 -0.00015 0.00000 0.00784 0.00685 2.01411 A2 2.05851 0.00111 0.00000 0.01745 0.01683 2.07534 A3 1.33856 -0.00031 0.00000 -0.01076 -0.01025 1.32831 A4 2.08722 -0.00008 0.00000 0.00426 0.00429 2.09151 A5 2.08853 -0.00046 0.00000 -0.01861 -0.01873 2.06980 A6 1.89657 0.00002 0.00000 0.00048 -0.00015 1.89642 A7 1.73047 -0.00049 0.00000 -0.01874 -0.01941 1.71106 A8 2.05549 0.00099 0.00000 0.01991 0.01913 2.07463 A9 2.08465 0.00003 0.00000 0.00731 0.00696 2.09161 A10 1.91988 -0.00012 0.00000 -0.01553 -0.01663 1.90325 A11 1.77029 -0.00074 0.00000 -0.04069 -0.04144 1.72885 A12 2.00207 -0.00005 0.00000 0.01005 0.00881 2.01088 A13 1.32578 -0.00032 0.00000 -0.00396 -0.00286 1.32293 A14 2.07515 -0.00035 0.00000 -0.01180 -0.01241 2.06274 A15 2.06786 0.00036 0.00000 0.01054 0.01061 2.07847 A16 2.07125 -0.00013 0.00000 0.00868 0.00895 2.08020 A17 2.13803 -0.00029 0.00000 -0.02326 -0.02439 2.11365 A18 2.06719 0.00032 0.00000 0.01063 0.01080 2.07799 A19 2.13973 -0.00024 0.00000 -0.02237 -0.02349 2.11623 A20 2.07057 -0.00014 0.00000 0.00781 0.00798 2.07855 A21 1.83492 -0.00079 0.00000 -0.03002 -0.03020 1.80472 A22 1.80072 -0.00033 0.00000 0.00053 0.00066 1.80138 A23 0.73049 0.00046 0.00000 0.01211 0.01208 0.74256 A24 2.25946 -0.00028 0.00000 -0.01586 -0.01721 2.24225 A25 1.23732 -0.00024 0.00000 -0.00432 -0.00346 1.23386 A26 1.61841 -0.00127 0.00000 -0.02899 -0.02865 1.58976 A27 1.72158 -0.00137 0.00000 -0.05867 -0.05896 1.66262 A28 1.94384 -0.00018 0.00000 -0.00614 -0.00713 1.93671 A29 1.50101 0.00006 0.00000 0.01819 0.01926 1.52026 A30 2.09446 -0.00011 0.00000 0.01110 0.01099 2.10545 A31 2.07888 0.00094 0.00000 0.01432 0.01386 2.09274 A32 1.98721 0.00007 0.00000 0.00192 0.00103 1.98824 A33 1.81029 -0.00069 0.00000 -0.01571 -0.01597 1.79432 A34 1.80866 -0.00041 0.00000 -0.00829 -0.00815 1.80051 A35 0.71883 0.00045 0.00000 0.02079 0.02112 0.73995 A36 2.23414 -0.00020 0.00000 -0.00050 -0.00116 2.23299 A37 1.25035 -0.00016 0.00000 -0.00967 -0.00932 1.24103 A38 1.61190 -0.00134 0.00000 -0.03227 -0.03212 1.57978 A39 1.68120 -0.00122 0.00000 -0.03867 -0.03920 1.64200 A40 1.93485 -0.00016 0.00000 -0.00089 -0.00119 1.93365 A41 1.53055 -0.00003 0.00000 -0.00022 0.00059 1.53115 A42 2.09951 -0.00013 0.00000 0.00760 0.00753 2.10704 A43 2.08291 0.00095 0.00000 0.01332 0.01310 2.09600 A44 1.99047 -0.00002 0.00000 0.00033 -0.00028 1.99018 A45 3.11866 0.00021 0.00000 0.00356 0.00356 3.12222 A46 3.11758 0.00024 0.00000 0.00432 0.00432 3.12190 A47 3.13911 0.00001 0.00000 -0.00155 -0.00155 3.13756 A48 3.14369 -0.00001 0.00000 0.00147 0.00147 3.14516 D1 -0.00859 -0.00002 0.00000 0.00197 0.00184 -0.00675 D2 2.55900 0.00178 0.00000 0.07417 0.07474 2.63374 D3 -1.85586 0.00069 0.00000 0.03142 0.03208 -1.82377 D4 -1.40528 0.00060 0.00000 0.02454 0.02483 -1.38045 D5 -2.59822 -0.00168 0.00000 -0.05782 -0.05847 -2.65669 D6 -0.03062 0.00012 0.00000 0.01437 0.01443 -0.01619 D7 1.83770 -0.00097 0.00000 -0.02837 -0.02823 1.80947 D8 2.28828 -0.00106 0.00000 -0.03525 -0.03548 2.25280 D9 1.81569 -0.00064 0.00000 -0.01616 -0.01686 1.79883 D10 -1.89990 0.00116 0.00000 0.05603 0.05604 -1.84386 D11 -0.03157 0.00007 0.00000 0.01328 0.01338 -0.01819 D12 0.41900 -0.00001 0.00000 0.00640 0.00613 0.42513 D13 1.38278 -0.00055 0.00000 -0.01861 -0.01912 1.36365 D14 -2.33281 0.00125 0.00000 0.05359 0.05378 -2.27903 D15 -0.46448 0.00016 0.00000 0.01084 0.01112 -0.45337 D16 -0.01391 0.00008 0.00000 0.00396 0.00387 -0.01004 D17 0.85111 0.00080 0.00000 0.03913 0.03913 0.89024 D18 3.03847 0.00136 0.00000 0.04292 0.04279 3.08126 D19 -0.79686 -0.00099 0.00000 -0.06191 -0.06230 -0.85916 D20 -2.98750 -0.00152 0.00000 -0.06411 -0.06414 -3.05164 D21 0.00007 -0.00003 0.00000 -0.00209 -0.00235 -0.00228 D22 3.02546 -0.00067 0.00000 -0.04129 -0.04213 2.98333 D23 -3.02195 0.00061 0.00000 0.03701 0.03724 -2.98472 D24 0.00344 -0.00003 0.00000 -0.00219 -0.00254 0.00090 D25 -2.05758 0.00156 0.00000 0.08763 0.08752 -1.97006 D26 -2.18054 0.00238 0.00000 0.12434 0.12450 -2.05604 D27 -1.62711 0.00163 0.00000 0.08357 0.08295 -1.54416 D28 2.54613 0.00295 0.00000 0.13037 0.13041 2.67654 D29 -0.05244 0.00108 0.00000 0.07408 0.07352 0.02109 D30 0.96422 0.00095 0.00000 0.04857 0.04800 1.01222 D31 0.84127 0.00177 0.00000 0.08528 0.08497 0.92624 D32 1.39470 0.00102 0.00000 0.04452 0.04343 1.43812 D33 -0.71526 0.00235 0.00000 0.09132 0.09089 -0.62437 D34 2.96937 0.00047 0.00000 0.03502 0.03400 3.00337 D35 -0.96419 -0.00099 0.00000 -0.05143 -0.05093 -1.01511 D36 -0.87009 -0.00178 0.00000 -0.07490 -0.07473 -0.94482 D37 -1.37681 -0.00108 0.00000 -0.05697 -0.05619 -1.43300 D38 0.69425 -0.00222 0.00000 -0.08278 -0.08257 0.61168 D39 -2.96348 -0.00048 0.00000 -0.03651 -0.03571 -2.99919 D40 2.06099 -0.00160 0.00000 -0.09053 -0.09054 1.97045 D41 2.15509 -0.00239 0.00000 -0.11400 -0.11433 2.04075 D42 1.64837 -0.00169 0.00000 -0.09607 -0.09580 1.55257 D43 -2.56376 -0.00283 0.00000 -0.12188 -0.12218 -2.68594 D44 0.06170 -0.00109 0.00000 -0.07561 -0.07532 -0.01362 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 0.223245 0.001800 NO RMS Displacement 0.062150 0.001200 NO Predicted change in Energy=-4.786723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738101 1.982286 -1.598759 2 1 0 2.724804 1.717537 -1.267583 3 1 0 1.319791 1.345347 -2.352358 4 6 0 1.337302 3.298555 -1.513428 5 1 0 2.020728 4.023913 -1.111851 6 1 0 0.619935 3.683923 -2.210468 7 6 0 -0.957759 2.498779 -0.002679 8 1 0 -1.973385 2.739895 -0.246445 9 6 0 -0.544812 1.181326 -0.071157 10 1 0 -1.250042 0.429177 -0.364569 11 6 0 -0.051711 3.520093 0.189097 12 1 0 0.804333 3.379600 0.818108 13 6 0 0.785842 0.841560 0.050716 14 1 0 1.432272 1.388303 0.706405 15 6 0 1.210064 -0.507717 -0.197408 16 7 0 1.555314 -1.573246 -0.414442 17 6 0 -0.481724 4.888943 0.086580 18 7 0 -0.813010 5.975916 -0.015243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073943 0.000000 3 H 1.071721 1.813649 0.000000 4 C 1.378581 2.117834 2.125825 0.000000 5 H 2.117829 2.416474 3.033956 1.074468 0.000000 6 H 2.126042 3.030871 2.445173 1.071909 1.812395 7 C 3.175200 3.971346 3.469673 2.861697 3.525292 8 H 4.022169 4.915375 4.150258 3.588592 4.283757 9 C 2.861257 3.522690 2.950851 3.178861 3.968040 10 H 3.586693 4.274893 3.375606 4.030825 4.917163 11 C 2.960524 3.616650 3.615180 2.208399 2.498260 12 H 2.943748 3.286453 3.802070 2.393049 2.370548 13 C 2.220094 2.502963 2.512701 2.964368 3.606089 14 H 2.400027 2.382365 3.061132 2.930144 3.255577 15 C 2.905636 2.896803 2.844239 4.029368 4.693512 16 N 3.752042 3.595109 3.511292 4.998974 5.659610 17 C 4.026990 4.708863 4.663791 2.897967 2.906334 18 N 4.996476 5.676115 5.608308 3.746554 3.611501 6 7 8 9 10 6 H 0.000000 7 C 2.961084 0.000000 8 H 3.387313 1.071939 0.000000 9 C 3.492318 1.382352 2.121481 0.000000 10 H 4.183005 2.121236 2.424168 1.071992 0.000000 11 C 2.497171 1.378690 2.119254 2.404312 3.360998 12 H 3.049408 2.134129 3.042731 2.728258 3.784729 13 C 3.635864 2.406111 3.362337 1.378743 2.118335 14 H 3.799726 2.729141 3.785924 2.134550 3.043307 15 C 4.687272 3.711656 4.547937 2.438933 2.637771 16 N 5.633691 4.802757 5.575224 3.480810 3.447058 17 C 2.818183 2.438742 2.637113 3.711507 4.547896 18 N 3.482180 3.480172 3.445542 4.802411 5.574885 11 12 13 14 15 11 C 0.000000 12 H 1.071543 0.000000 13 C 2.809837 2.651581 0.000000 14 H 2.648461 2.090945 1.070855 0.000000 15 C 4.238481 4.038208 1.435994 2.112143 0.000000 16 N 5.374839 5.158860 2.576771 3.168945 1.140900 17 C 1.438461 2.113573 4.241382 4.037579 5.662750 18 N 2.579224 3.170352 5.377945 5.158320 6.794374 16 17 18 16 N 0.000000 17 C 6.794147 0.000000 18 N 7.922006 1.140890 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.686764 1.645334 0.294924 2 1 0 -1.216919 2.153469 -0.488712 3 1 0 -1.206908 1.571680 1.229061 4 6 0 0.691682 1.645259 0.275607 5 1 0 1.199251 2.148428 -0.526687 6 1 0 1.237996 1.586557 1.195978 7 6 0 0.690457 -1.213565 0.403806 8 1 0 1.211121 -1.800091 1.134525 9 6 0 -0.691894 -1.213889 0.402688 10 1 0 -1.213044 -1.802509 1.131452 11 6 0 1.403095 -0.337588 -0.387141 12 1 0 1.045355 -0.065530 -1.359875 13 6 0 -1.406740 -0.340293 -0.388992 14 1 0 -1.045575 -0.058442 -1.356902 15 6 0 -2.831830 -0.238978 -0.244317 16 7 0 -3.961347 -0.139076 -0.118362 17 6 0 2.830919 -0.239806 -0.242476 18 7 0 3.960657 -0.142696 -0.116415 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4409548 0.6883611 0.6023479 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 441.4664074492 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.042532966 A.U. after 15 cycles Convg = 0.7325D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064373 -0.002122288 0.001231108 2 1 -0.000849970 -0.001552426 0.000751387 3 1 -0.000654505 -0.000588153 0.001711015 4 6 -0.001136612 0.002208891 0.000665433 5 1 -0.001493977 0.000408400 0.000591829 6 1 -0.000909348 -0.000352820 0.001778954 7 6 -0.001613144 -0.002194901 0.002202707 8 1 0.000564525 0.000179178 -0.002514595 9 6 -0.002525693 -0.000074619 0.002704596 10 1 0.000459734 0.000412448 -0.002574823 11 6 0.001534387 0.008282652 -0.001919533 12 1 0.000271289 -0.000084742 -0.001605696 13 6 0.005213107 -0.003795982 -0.003904080 14 1 0.000345146 0.000526543 -0.001214116 15 6 -0.001403673 0.004771600 0.001309239 16 7 -0.000130381 0.000422868 0.000051874 17 6 0.002239612 -0.005931015 0.000698547 18 7 0.000153876 -0.000515633 0.000036154 ------------------------------------------------------------------- Cartesian Forces: Max 0.008282652 RMS 0.002236811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006902541 RMS 0.001003829 Search for a saddle point. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04377 0.00018 0.00087 0.00828 0.00842 Eigenvalues --- 0.01251 0.01255 0.01749 0.01774 0.02158 Eigenvalues --- 0.02263 0.02567 0.02924 0.03698 0.03724 Eigenvalues --- 0.06044 0.06180 0.08488 0.08524 0.08916 Eigenvalues --- 0.09016 0.10587 0.10723 0.12360 0.12548 Eigenvalues --- 0.13091 0.13832 0.14362 0.15850 0.15912 Eigenvalues --- 0.16039 0.17602 0.22746 0.25022 0.29449 Eigenvalues --- 0.29869 0.31998 0.33027 0.33881 0.35087 Eigenvalues --- 0.39983 0.40230 0.41444 0.49967 0.50945 Eigenvalues --- 0.53243 1.32318 1.32454 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R13 R6 1 0.42417 0.40290 0.25941 0.24126 0.23703 R12 D43 D28 D2 D5 1 0.21430 -0.17934 0.17895 0.16390 -0.16327 RFO step: Lambda0=1.107043733D-04 Lambda=-1.87505028D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02986795 RMS(Int)= 0.00065485 Iteration 2 RMS(Cart)= 0.00061020 RMS(Int)= 0.00018808 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00018808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02946 0.00049 0.00000 -0.00293 -0.00297 2.02649 R2 2.02526 -0.00009 0.00000 -0.00400 -0.00400 2.02125 R3 2.60514 0.00229 0.00000 -0.00481 -0.00488 2.60026 R4 4.19537 -0.00109 0.00000 -0.03699 -0.03699 4.15838 R5 4.53539 -0.00093 0.00000 -0.06010 -0.06008 4.47532 R6 4.72991 -0.00141 0.00000 -0.05610 -0.05604 4.67388 R7 4.74832 -0.00157 0.00000 -0.09074 -0.09073 4.65759 R8 2.03045 0.00022 0.00000 -0.00272 -0.00264 2.02781 R9 2.02561 -0.00029 0.00000 -0.00345 -0.00337 2.02225 R10 4.17327 -0.00097 0.00000 0.01977 0.01950 4.19277 R11 4.52221 -0.00093 0.00000 -0.01729 -0.01743 4.50478 R12 4.72103 -0.00129 0.00000 -0.01296 -0.01292 4.70811 R13 4.71897 -0.00130 0.00000 -0.02074 -0.02065 4.69832 R14 2.02567 0.00008 0.00000 0.00039 0.00039 2.02607 R15 2.61227 -0.00027 0.00000 0.00657 0.00665 2.61891 R16 2.60535 0.00225 0.00000 -0.00170 -0.00166 2.60369 R17 2.02577 0.00011 0.00000 0.00004 0.00004 2.02582 R18 2.60545 0.00176 0.00000 -0.00035 -0.00032 2.60513 R19 2.02492 -0.00034 0.00000 -0.00279 -0.00262 2.02230 R20 2.71830 -0.00690 0.00000 -0.04560 -0.04560 2.67270 R21 2.02362 0.00014 0.00000 -0.00290 -0.00298 2.02065 R22 2.71363 -0.00557 0.00000 -0.03348 -0.03348 2.68016 R23 2.15599 -0.00044 0.00000 -0.00047 -0.00047 2.15552 R24 2.15597 -0.00054 0.00000 -0.00049 -0.00049 2.15548 A1 2.01411 -0.00041 0.00000 0.00089 0.00061 2.01473 A2 2.07534 0.00076 0.00000 0.01247 0.01231 2.08765 A3 1.32831 -0.00017 0.00000 -0.01191 -0.01192 1.31638 A4 2.09151 -0.00019 0.00000 0.00121 0.00110 2.09261 A5 2.06980 -0.00014 0.00000 -0.02508 -0.02495 2.04485 A6 1.89642 0.00022 0.00000 0.01061 0.01045 1.90688 A7 1.71106 0.00015 0.00000 0.00915 0.00900 1.72006 A8 2.07463 0.00063 0.00000 0.01460 0.01434 2.08897 A9 2.09161 -0.00023 0.00000 0.00130 0.00092 2.09253 A10 1.90325 0.00001 0.00000 -0.00656 -0.00685 1.89640 A11 1.72885 0.00002 0.00000 -0.01984 -0.01991 1.70893 A12 2.01088 -0.00021 0.00000 0.00501 0.00460 2.01548 A13 1.32293 -0.00010 0.00000 -0.00137 -0.00103 1.32189 A14 2.06274 -0.00011 0.00000 -0.01450 -0.01481 2.04793 A15 2.07847 -0.00005 0.00000 -0.00398 -0.00458 2.07389 A16 2.08020 -0.00037 0.00000 -0.00523 -0.00578 2.07442 A17 2.11365 0.00034 0.00000 0.00131 0.00103 2.11468 A18 2.07799 0.00011 0.00000 -0.00296 -0.00355 2.07444 A19 2.11623 -0.00001 0.00000 -0.00177 -0.00210 2.11413 A20 2.07855 -0.00018 0.00000 -0.00323 -0.00384 2.07471 A21 1.80472 -0.00050 0.00000 -0.02480 -0.02470 1.78002 A22 1.80138 -0.00004 0.00000 -0.00334 -0.00338 1.79800 A23 0.74256 0.00015 0.00000 0.00283 0.00276 0.74532 A24 2.24225 -0.00027 0.00000 -0.02071 -0.02102 2.22123 A25 1.23386 0.00010 0.00000 -0.00337 -0.00313 1.23073 A26 1.58976 -0.00040 0.00000 -0.01794 -0.01781 1.57195 A27 1.66262 -0.00060 0.00000 -0.03859 -0.03856 1.62406 A28 1.93671 0.00013 0.00000 -0.01154 -0.01201 1.92470 A29 1.52026 0.00008 0.00000 0.00920 0.00951 1.52977 A30 2.10545 0.00004 0.00000 0.00122 0.00088 2.10633 A31 2.09274 0.00040 0.00000 0.01367 0.01329 2.10603 A32 1.98824 -0.00022 0.00000 0.00641 0.00593 1.99417 A33 1.79432 -0.00032 0.00000 -0.00797 -0.00795 1.78638 A34 1.80051 0.00012 0.00000 -0.00559 -0.00562 1.79489 A35 0.73995 0.00022 0.00000 0.01095 0.01101 0.75096 A36 2.23299 0.00000 0.00000 -0.00271 -0.00269 2.23030 A37 1.24103 0.00010 0.00000 -0.01352 -0.01355 1.22748 A38 1.57978 -0.00032 0.00000 -0.01029 -0.01025 1.56953 A39 1.64200 -0.00046 0.00000 -0.01054 -0.01057 1.63142 A40 1.93365 0.00015 0.00000 -0.00479 -0.00480 1.92885 A41 1.53115 0.00015 0.00000 -0.00913 -0.00902 1.52212 A42 2.10704 0.00007 0.00000 -0.00080 -0.00092 2.10611 A43 2.09600 0.00013 0.00000 0.00961 0.00950 2.10550 A44 1.99018 -0.00011 0.00000 0.00294 0.00279 1.99297 A45 3.12222 -0.00007 0.00000 0.00019 0.00019 3.12241 A46 3.12190 -0.00002 0.00000 0.00060 0.00060 3.12249 A47 3.13756 0.00001 0.00000 -0.00133 -0.00133 3.13623 A48 3.14516 -0.00001 0.00000 0.00164 0.00164 3.14680 D1 -0.00675 0.00000 0.00000 0.00673 0.00664 -0.00012 D2 2.63374 0.00037 0.00000 0.05415 0.05424 2.68798 D3 -1.82377 0.00005 0.00000 0.02431 0.02445 -1.79932 D4 -1.38045 0.00008 0.00000 0.01805 0.01808 -1.36237 D5 -2.65669 -0.00026 0.00000 -0.02621 -0.02639 -2.68308 D6 -0.01619 0.00010 0.00000 0.02121 0.02121 0.00501 D7 1.80947 -0.00022 0.00000 -0.00863 -0.00857 1.80090 D8 2.25280 -0.00019 0.00000 -0.01489 -0.01495 2.23784 D9 1.79883 0.00006 0.00000 0.00490 0.00477 1.80360 D10 -1.84386 0.00042 0.00000 0.05232 0.05237 -1.79148 D11 -0.01819 0.00011 0.00000 0.02248 0.02259 0.00440 D12 0.42513 0.00013 0.00000 0.01622 0.01621 0.44135 D13 1.36365 -0.00008 0.00000 -0.00159 -0.00176 1.36190 D14 -2.27903 0.00028 0.00000 0.04583 0.04584 -2.23319 D15 -0.45337 -0.00004 0.00000 0.01599 0.01606 -0.43731 D16 -0.01004 -0.00001 0.00000 0.00973 0.00968 -0.00036 D17 0.89024 0.00003 0.00000 -0.00919 -0.00912 0.88112 D18 3.08126 0.00008 0.00000 -0.00451 -0.00452 3.07674 D19 -0.85916 0.00003 0.00000 -0.02888 -0.02907 -0.88824 D20 -3.05164 -0.00017 0.00000 -0.03134 -0.03136 -3.08300 D21 -0.00228 0.00000 0.00000 -0.00032 -0.00039 -0.00267 D22 2.98333 -0.00066 0.00000 -0.05978 -0.05987 2.92346 D23 -2.98472 0.00062 0.00000 0.05759 0.05755 -2.92717 D24 0.00090 -0.00004 0.00000 -0.00188 -0.00194 -0.00104 D25 -1.97006 0.00071 0.00000 0.06959 0.06972 -1.90034 D26 -2.05604 0.00099 0.00000 0.09037 0.09029 -1.96575 D27 -1.54416 0.00072 0.00000 0.06450 0.06452 -1.47963 D28 2.67654 0.00096 0.00000 0.10607 0.10597 2.78251 D29 0.02109 0.00051 0.00000 0.05419 0.05394 0.07503 D30 1.01222 0.00012 0.00000 0.01174 0.01188 1.02410 D31 0.92624 0.00039 0.00000 0.03251 0.03244 0.95868 D32 1.43812 0.00012 0.00000 0.00665 0.00668 1.44480 D33 -0.62437 0.00037 0.00000 0.04822 0.04812 -0.57624 D34 3.00337 -0.00009 0.00000 -0.00367 -0.00390 2.99946 D35 -1.01511 -0.00006 0.00000 -0.01186 -0.01193 -1.02704 D36 -0.94482 -0.00043 0.00000 -0.01235 -0.01233 -0.95715 D37 -1.43300 -0.00014 0.00000 -0.01982 -0.01982 -1.45282 D38 0.61168 -0.00024 0.00000 -0.03342 -0.03342 0.57826 D39 -2.99919 -0.00005 0.00000 -0.00380 -0.00372 -3.00291 D40 1.97045 -0.00069 0.00000 -0.07133 -0.07140 1.89906 D41 2.04075 -0.00106 0.00000 -0.07181 -0.07180 1.96895 D42 1.55257 -0.00077 0.00000 -0.07928 -0.07929 1.47328 D43 -2.68594 -0.00087 0.00000 -0.09289 -0.09289 -2.77883 D44 -0.01362 -0.00068 0.00000 -0.06327 -0.06319 -0.07682 Item Value Threshold Converged? Maximum Force 0.006903 0.000450 NO RMS Force 0.001004 0.000300 NO Maximum Displacement 0.133366 0.001800 NO RMS Displacement 0.029951 0.001200 NO Predicted change in Energy=-9.862741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.725202 1.974981 -1.584367 2 1 0 2.706730 1.708341 -1.244539 3 1 0 1.296020 1.317251 -2.310482 4 6 0 1.317359 3.287669 -1.522053 5 1 0 1.984173 4.033546 -1.134095 6 1 0 0.568444 3.646092 -2.197206 7 6 0 -0.955976 2.504789 -0.002186 8 1 0 -1.953629 2.752191 -0.307115 9 6 0 -0.542567 1.184131 -0.076922 10 1 0 -1.232134 0.445623 -0.435143 11 6 0 -0.052642 3.523884 0.207109 12 1 0 0.818920 3.366293 0.807756 13 6 0 0.787184 0.845046 0.054430 14 1 0 1.432501 1.406632 0.695949 15 6 0 1.221906 -0.482819 -0.189085 16 7 0 1.580751 -1.543939 -0.404350 17 6 0 -0.455840 4.876166 0.111707 18 7 0 -0.770358 5.968315 0.015109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072370 0.000000 3 H 1.069602 1.810880 0.000000 4 C 1.375997 2.121707 2.122409 0.000000 5 H 2.123088 2.437389 3.039030 1.073073 0.000000 6 H 2.122798 3.038868 2.442478 1.070127 1.812350 7 C 3.157960 3.948821 3.436562 2.844459 3.501826 8 H 3.971049 4.866964 4.078327 3.530181 4.222802 9 C 2.835597 3.492285 2.896017 3.157943 3.952366 10 H 3.522143 4.214763 3.266220 3.969700 4.868917 11 C 2.961287 3.607993 3.609208 2.218717 2.491425 12 H 2.911932 3.244156 3.761596 2.383828 2.360895 13 C 2.200520 2.473309 2.464691 2.955130 3.607202 14 H 2.368235 2.340979 3.010854 2.910514 3.248704 15 C 2.870697 2.849539 2.783176 4.000312 4.676714 16 N 3.714311 3.542750 3.449756 4.966193 5.639470 17 C 4.006306 4.677218 4.647784 2.887340 2.866303 18 N 4.973214 5.641297 5.595595 3.729248 3.556886 6 7 8 9 10 6 H 0.000000 7 C 2.905949 0.000000 8 H 3.276028 1.072148 0.000000 9 C 3.433832 1.385869 2.122003 0.000000 10 H 4.073076 2.122235 2.420166 1.072016 0.000000 11 C 2.486244 1.377813 2.115109 2.407310 3.358478 12 H 3.028336 2.132709 3.050752 2.719951 3.779144 13 C 3.600496 2.407604 3.358567 1.378575 2.115861 14 H 3.759271 2.719957 3.779225 2.132541 3.050113 15 C 4.637615 3.701879 4.534671 2.429952 2.635310 16 N 5.583504 4.794676 5.563994 3.472471 3.445523 17 C 2.809505 2.426218 2.632500 3.697868 4.531157 18 N 3.475550 3.468538 3.442007 4.790488 5.560223 11 12 13 14 15 11 C 0.000000 12 H 1.070155 0.000000 13 C 2.811546 2.631576 0.000000 14 H 2.631990 2.056515 1.069280 0.000000 15 C 4.223164 3.996468 1.418277 2.097060 0.000000 16 N 5.359542 5.114682 2.558804 3.152540 1.140651 17 C 1.414333 2.095045 4.218805 3.993098 5.623525 18 N 2.554843 3.150335 5.354938 5.111270 6.754846 16 17 18 16 N 0.000000 17 C 6.755129 0.000000 18 N 7.882742 1.140632 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.694295 1.622993 0.294665 2 1 0 -1.223366 2.118213 -0.495789 3 1 0 -1.231711 1.521216 1.213835 4 6 0 0.681650 1.632459 0.302081 5 1 0 1.213931 2.134840 -0.482632 6 1 0 1.210701 1.533342 1.226988 7 6 0 0.696365 -1.209639 0.417020 8 1 0 1.213795 -1.742478 1.190228 9 6 0 -0.689503 -1.209928 0.417735 10 1 0 -1.206369 -1.744817 1.189720 11 6 0 1.408732 -0.347129 -0.387330 12 1 0 1.030403 -0.055286 -1.344893 13 6 0 -1.402813 -0.346120 -0.385691 14 1 0 -1.026111 -0.055086 -1.343164 15 6 0 -2.810966 -0.236038 -0.257248 16 7 0 -3.940774 -0.127452 -0.143992 17 6 0 2.812559 -0.233625 -0.258003 18 7 0 3.941966 -0.122231 -0.143674 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4793218 0.6940191 0.6092886 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 443.3870752890 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.042964481 A.U. after 15 cycles Convg = 0.3268D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000264592 0.001085845 -0.001013721 2 1 0.000832618 -0.000478124 0.000057094 3 1 -0.000117299 -0.000538831 -0.000640971 4 6 0.000521157 -0.000453737 -0.000225478 5 1 -0.000143074 0.000433073 0.000286874 6 1 -0.000502890 0.000389153 0.000083632 7 6 0.000436643 -0.000632139 -0.000691703 8 1 -0.000321202 -0.000070601 0.000482643 9 6 0.000204236 0.000315980 -0.000087335 10 1 -0.000286590 -0.000194310 0.000324647 11 6 0.003226028 -0.009587549 0.000502714 12 1 -0.000095542 -0.000303346 0.000425032 13 6 -0.002984770 0.006976644 0.001422595 14 1 -0.000007473 0.000240362 0.001204702 15 6 0.001873600 -0.006486341 -0.001284501 16 7 0.000054949 -0.000309581 -0.000000119 17 6 -0.002744983 0.009085448 -0.000878780 18 7 -0.000210000 0.000528054 0.000032676 ------------------------------------------------------------------- Cartesian Forces: Max 0.009587549 RMS 0.002393732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010091240 RMS 0.001173954 Search for a saddle point. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04444 -0.00042 0.00121 0.00673 0.00828 Eigenvalues --- 0.01098 0.01253 0.01732 0.01772 0.02154 Eigenvalues --- 0.02291 0.02544 0.02910 0.03672 0.03734 Eigenvalues --- 0.06009 0.06156 0.08457 0.08507 0.08808 Eigenvalues --- 0.09003 0.10526 0.10696 0.12316 0.12564 Eigenvalues --- 0.13004 0.13732 0.14298 0.15781 0.15855 Eigenvalues --- 0.15945 0.17455 0.22714 0.26815 0.29402 Eigenvalues --- 0.29815 0.31894 0.32970 0.33753 0.34957 Eigenvalues --- 0.39959 0.40226 0.41366 0.49886 0.50765 Eigenvalues --- 0.53210 1.32318 1.32458 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R13 R6 1 0.41520 0.40057 0.24506 0.23575 0.22883 R12 D28 D43 D2 D5 1 0.21087 0.19013 -0.18866 0.17245 -0.16618 RFO step: Lambda0=9.810985407D-06 Lambda=-1.03511796D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.800 Iteration 1 RMS(Cart)= 0.08033731 RMS(Int)= 0.00573489 Iteration 2 RMS(Cart)= 0.00561813 RMS(Int)= 0.00237424 Iteration 3 RMS(Cart)= 0.00001316 RMS(Int)= 0.00237422 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00237422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02649 0.00062 0.00000 -0.00743 -0.00554 2.02095 R2 2.02125 0.00056 0.00000 -0.00277 -0.00142 2.01984 R3 2.60026 0.00017 0.00000 0.00544 0.00542 2.60567 R4 4.15838 0.00031 0.00000 0.00745 0.00473 4.16311 R5 4.47532 0.00054 0.00000 0.02278 0.02184 4.49716 R6 4.67388 0.00043 0.00000 0.06668 0.06553 4.73940 R7 4.65759 0.00049 0.00000 -0.08048 -0.07759 4.58000 R8 2.02781 0.00029 0.00000 0.01021 0.01216 2.03998 R9 2.02225 0.00039 0.00000 0.00938 0.01120 2.03345 R10 4.19277 0.00003 0.00000 -0.06861 -0.07359 4.11917 R11 4.50478 0.00012 0.00000 0.00166 0.00032 4.50510 R12 4.70811 -0.00008 0.00000 -0.09604 -0.09547 4.61264 R13 4.69832 -0.00004 0.00000 -0.01270 -0.01084 4.68748 R14 2.02607 0.00015 0.00000 -0.00028 -0.00028 2.02579 R15 2.61891 -0.00080 0.00000 -0.00436 -0.00420 2.61471 R16 2.60369 0.00010 0.00000 -0.00425 -0.00370 2.59999 R17 2.02582 0.00021 0.00000 0.00023 0.00023 2.02605 R18 2.60513 -0.00037 0.00000 0.00426 0.00386 2.60899 R19 2.02230 0.00018 0.00000 0.00872 0.01112 2.03342 R20 2.67270 0.01009 0.00000 0.06141 0.06141 2.73411 R21 2.02065 0.00059 0.00000 -0.01170 -0.01018 2.01047 R22 2.68016 0.00717 0.00000 0.04312 0.04312 2.72328 R23 2.15552 0.00031 0.00000 0.00033 0.00033 2.15585 R24 2.15548 0.00056 0.00000 0.00048 0.00048 2.15596 A1 2.01473 -0.00037 0.00000 -0.00684 -0.00732 2.00740 A2 2.08765 0.00035 0.00000 0.00832 0.00774 2.09539 A3 1.31638 0.00006 0.00000 -0.00900 -0.00673 1.30966 A4 2.09261 0.00016 0.00000 0.00105 0.00290 2.09551 A5 2.04485 0.00007 0.00000 -0.06607 -0.06667 1.97817 A6 1.90688 -0.00030 0.00000 0.00496 -0.00083 1.90604 A7 1.72006 -0.00039 0.00000 0.06592 0.06218 1.78224 A8 2.08897 0.00026 0.00000 0.00298 0.00126 2.09023 A9 2.09253 0.00020 0.00000 0.00089 0.00411 2.09664 A10 1.89640 -0.00010 0.00000 -0.01762 -0.02509 1.87130 A11 1.70893 -0.00020 0.00000 -0.08377 -0.08776 1.62117 A12 2.01548 -0.00033 0.00000 0.00279 0.00207 2.01755 A13 1.32189 0.00002 0.00000 0.03519 0.03849 1.36038 A14 2.04793 -0.00009 0.00000 0.04431 0.04178 2.08971 A15 2.07389 -0.00006 0.00000 0.00712 0.00700 2.08088 A16 2.07442 0.00015 0.00000 0.00612 0.00643 2.08085 A17 2.11468 -0.00004 0.00000 -0.01763 -0.01858 2.09609 A18 2.07444 -0.00001 0.00000 0.00121 0.00137 2.07581 A19 2.11413 -0.00012 0.00000 -0.00850 -0.01008 2.10405 A20 2.07471 0.00016 0.00000 0.00343 0.00426 2.07897 A21 1.78002 0.00023 0.00000 -0.01559 -0.01797 1.76205 A22 1.79800 0.00000 0.00000 -0.00887 -0.00880 1.78920 A23 0.74532 0.00006 0.00000 0.01356 0.01388 0.75920 A24 2.22123 0.00031 0.00000 0.00795 -0.00182 2.21940 A25 1.23073 0.00012 0.00000 0.07921 0.08170 1.31243 A26 1.57195 -0.00009 0.00000 -0.07158 -0.06983 1.50212 A27 1.62406 0.00024 0.00000 -0.08674 -0.08590 1.53816 A28 1.92470 0.00012 0.00000 0.04968 0.04533 1.97003 A29 1.52977 -0.00013 0.00000 0.04353 0.04553 1.57530 A30 2.10633 -0.00026 0.00000 0.01388 0.01687 2.12320 A31 2.10603 -0.00013 0.00000 -0.00907 -0.00921 2.09683 A32 1.99417 0.00029 0.00000 -0.00597 -0.00842 1.98575 A33 1.78638 0.00034 0.00000 0.01245 0.01103 1.79741 A34 1.79489 0.00009 0.00000 0.00341 0.00399 1.79889 A35 0.75096 0.00006 0.00000 -0.00266 -0.00290 0.74806 A36 2.23030 0.00047 0.00000 -0.00484 -0.00965 2.22065 A37 1.22748 0.00014 0.00000 -0.02884 -0.02652 1.20097 A38 1.56953 -0.00002 0.00000 0.05279 0.05417 1.62370 A39 1.63142 0.00028 0.00000 0.06047 0.06220 1.69363 A40 1.92885 0.00011 0.00000 0.00618 0.00172 1.93057 A41 1.52212 -0.00004 0.00000 -0.04580 -0.04441 1.47771 A42 2.10611 -0.00012 0.00000 -0.00297 -0.00197 2.10414 A43 2.10550 -0.00039 0.00000 -0.00569 -0.00552 2.09998 A44 1.99297 0.00033 0.00000 -0.00259 -0.00399 1.98898 A45 3.12241 0.00015 0.00000 0.00163 0.00163 3.12403 A46 3.12249 0.00020 0.00000 0.00366 0.00366 3.12615 A47 3.13623 0.00006 0.00000 0.00283 0.00283 3.13906 A48 3.14680 -0.00006 0.00000 0.00154 0.00154 3.14834 D1 -0.00012 0.00002 0.00000 0.09297 0.09239 0.09227 D2 2.68798 0.00027 0.00000 0.11020 0.11184 2.79982 D3 -1.79932 0.00013 0.00000 0.13001 0.13190 -1.66742 D4 -1.36237 0.00010 0.00000 0.09875 0.09755 -1.26482 D5 -2.68308 -0.00025 0.00000 0.08852 0.08600 -2.59708 D6 0.00501 0.00000 0.00000 0.10575 0.10545 0.11047 D7 1.80090 -0.00014 0.00000 0.12556 0.12552 1.92641 D8 2.23784 -0.00016 0.00000 0.09430 0.09116 2.32901 D9 1.80360 -0.00010 0.00000 0.14439 0.14084 1.94445 D10 -1.79148 0.00015 0.00000 0.16162 0.16030 -1.63119 D11 0.00440 0.00001 0.00000 0.18143 0.18036 0.18476 D12 0.44135 -0.00001 0.00000 0.15017 0.14601 0.58735 D13 1.36190 -0.00012 0.00000 0.11909 0.11930 1.48119 D14 -2.23319 0.00013 0.00000 0.13632 0.13875 -2.09444 D15 -0.43731 -0.00001 0.00000 0.15613 0.15881 -0.27850 D16 -0.00036 -0.00003 0.00000 0.12486 0.12446 0.12410 D17 0.88112 0.00010 0.00000 -0.14705 -0.14704 0.73408 D18 3.07674 -0.00014 0.00000 -0.14644 -0.14652 2.93022 D19 -0.88824 0.00003 0.00000 -0.18554 -0.18508 -1.07332 D20 -3.08300 0.00007 0.00000 -0.16483 -0.16379 3.03640 D21 -0.00267 0.00003 0.00000 0.02276 0.02287 0.02020 D22 2.92346 0.00025 0.00000 0.00262 0.00095 2.92441 D23 -2.92717 -0.00027 0.00000 0.04518 0.04762 -2.87955 D24 -0.00104 -0.00005 0.00000 0.02504 0.02570 0.02466 D25 -1.90034 -0.00018 0.00000 0.06628 0.06683 -1.83350 D26 -1.96575 -0.00012 0.00000 0.15864 0.16121 -1.80454 D27 -1.47963 -0.00006 0.00000 0.04036 0.03632 -1.44332 D28 2.78251 -0.00027 0.00000 0.03468 0.03459 2.81710 D29 0.07503 -0.00008 0.00000 0.03923 0.03870 0.11373 D30 1.02410 0.00009 0.00000 0.04397 0.04215 1.06625 D31 0.95868 0.00016 0.00000 0.13633 0.13653 1.09521 D32 1.44480 0.00022 0.00000 0.01805 0.01163 1.45644 D33 -0.57624 0.00000 0.00000 0.01237 0.00991 -0.56633 D34 2.99946 0.00020 0.00000 0.01692 0.01402 3.01349 D35 -1.02704 -0.00006 0.00000 0.00969 0.01186 -1.01519 D36 -0.95715 -0.00022 0.00000 0.07444 0.07491 -0.88223 D37 -1.45282 -0.00015 0.00000 -0.01882 -0.01419 -1.46701 D38 0.57826 0.00014 0.00000 0.02948 0.03171 0.60997 D39 -3.00291 -0.00024 0.00000 -0.00101 0.00141 -3.00150 D40 1.89906 0.00015 0.00000 -0.01073 -0.01046 1.88860 D41 1.96895 -0.00002 0.00000 0.05402 0.05260 2.02155 D42 1.47328 0.00006 0.00000 -0.03923 -0.03651 1.43678 D43 -2.77883 0.00035 0.00000 0.00907 0.00939 -2.76943 D44 -0.07682 -0.00004 0.00000 -0.02143 -0.02090 -0.09772 Item Value Threshold Converged? Maximum Force 0.010091 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.289446 0.001800 NO RMS Displacement 0.080661 0.001200 NO Predicted change in Energy=-7.715157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.770229 2.002973 -1.529932 2 1 0 2.746413 1.844561 -1.122906 3 1 0 1.449189 1.265984 -2.234364 4 6 0 1.235241 3.273278 -1.567022 5 1 0 1.836507 4.117004 -1.263796 6 1 0 0.422736 3.497838 -2.235829 7 6 0 -0.948808 2.515136 -0.005064 8 1 0 -1.936073 2.790581 -0.319103 9 6 0 -0.555757 1.191577 -0.095508 10 1 0 -1.242849 0.472648 -0.496172 11 6 0 -0.011834 3.500212 0.206313 12 1 0 0.874708 3.320532 0.789082 13 6 0 0.771480 0.841847 0.053607 14 1 0 1.396839 1.369674 0.733456 15 6 0 1.202362 -0.507663 -0.210823 16 7 0 1.550871 -1.569944 -0.437948 17 6 0 -0.395904 4.893705 0.143233 18 7 0 -0.689305 5.994245 0.077293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069439 0.000000 3 H 1.068851 1.803574 0.000000 4 C 1.378863 2.126526 2.126111 0.000000 5 H 2.131749 2.451893 3.036500 1.079510 0.000000 6 H 2.132757 3.061274 2.456579 1.076055 1.823997 7 C 3.159224 3.918405 3.504361 2.790083 3.450850 8 H 3.977827 4.844247 4.177633 3.442024 4.109039 9 C 2.850639 3.519413 2.932584 3.115526 3.955496 10 H 3.534005 4.264874 3.301175 3.889881 4.832495 11 C 2.903794 3.480795 3.617079 2.179773 2.440905 12 H 2.813493 3.055727 3.700327 2.383997 2.402859 13 C 2.203023 2.507984 2.423632 2.958610 3.687342 14 H 2.379792 2.343704 2.970092 2.990321 3.424930 15 C 2.892371 2.957862 2.702123 4.016948 4.785232 16 N 3.742496 3.682028 3.358562 4.983095 5.753694 17 C 3.980948 4.557911 4.713565 2.865553 2.750755 18 N 4.956081 5.519467 5.680965 3.716357 3.420859 6 7 8 9 10 6 H 0.000000 7 C 2.796989 0.000000 8 H 3.120581 1.072000 0.000000 9 C 3.295036 1.383646 2.124165 0.000000 10 H 3.866827 2.121180 2.425845 1.072141 0.000000 11 C 2.480507 1.375854 2.117153 2.390971 3.342907 12 H 3.063626 2.145819 3.067477 2.713149 3.774436 13 C 3.523837 2.400568 3.356682 1.380617 2.120397 14 H 3.780822 2.712849 3.772951 2.128740 3.047063 15 C 4.555492 3.715802 4.554109 2.447795 2.649809 16 N 5.494314 4.808707 5.584539 3.490150 3.461277 17 C 2.877248 2.446484 2.647453 3.713260 4.546636 18 N 3.580393 3.489745 3.460495 4.807630 5.578827 11 12 13 14 15 11 C 0.000000 12 H 1.076039 0.000000 13 C 2.775573 2.587558 0.000000 14 H 2.607955 2.020288 1.063894 0.000000 15 C 4.208484 3.970169 1.441097 2.110422 0.000000 16 N 5.344493 5.087195 2.581824 3.168165 1.140826 17 C 1.446828 2.122840 4.217626 3.997635 5.643987 18 N 2.587627 3.178289 5.355526 5.115584 6.777627 16 17 18 16 N 0.000000 17 C 6.775431 0.000000 18 N 7.905746 1.140886 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.666169 1.636410 0.220015 2 1 0 -1.071385 2.123849 -0.641323 3 1 0 -1.322123 1.588257 1.062540 4 6 0 0.699283 1.580718 0.403596 5 1 0 1.353350 2.103192 -0.277989 6 1 0 1.105383 1.386900 1.381048 7 6 0 0.690365 -1.209255 0.426644 8 1 0 1.216294 -1.726700 1.204354 9 6 0 -0.693262 -1.206117 0.433208 10 1 0 -1.209350 -1.706817 1.228467 11 6 0 1.378465 -0.335318 -0.383125 12 1 0 0.989025 -0.023031 -1.336369 13 6 0 -1.397058 -0.350198 -0.390309 14 1 0 -1.029395 -0.107009 -1.358582 15 6 0 -2.826763 -0.225913 -0.258942 16 7 0 -3.955972 -0.110050 -0.145156 17 6 0 2.817196 -0.225715 -0.276579 18 7 0 3.949665 -0.122281 -0.184728 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5065342 0.6905779 0.6092037 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 443.0915111361 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.041751380 A.U. after 16 cycles Convg = 0.3551D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004738994 -0.004053511 -0.001048592 2 1 0.003574668 0.000778804 0.000267583 3 1 -0.000190140 -0.000066487 -0.001898058 4 6 -0.001034758 0.005287167 0.005123742 5 1 -0.002530058 -0.003355285 -0.001812083 6 1 0.004840587 -0.000503043 0.000816118 7 6 -0.000649133 -0.005451818 -0.001133353 8 1 -0.000381157 0.000050821 0.001704004 9 6 -0.000540367 0.000453285 -0.002117005 10 1 -0.000345951 -0.000670202 0.001739465 11 6 0.003647809 0.017410295 -0.001856049 12 1 -0.005336280 0.001149003 -0.000990642 13 6 0.000887928 -0.009518951 -0.005507918 14 1 0.002990420 0.001769934 0.003665501 15 6 -0.002970152 0.008161461 0.001737828 16 7 -0.000062677 0.000478582 -0.000038841 17 6 0.002622630 -0.011135612 0.001510026 18 7 0.000215625 -0.000784443 -0.000161726 ------------------------------------------------------------------- Cartesian Forces: Max 0.017410295 RMS 0.004107673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012292826 RMS 0.001804487 Search for a saddle point. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04494 -0.00082 0.00127 0.00821 0.00844 Eigenvalues --- 0.01171 0.01282 0.01737 0.01772 0.02153 Eigenvalues --- 0.02298 0.02561 0.02905 0.03687 0.03741 Eigenvalues --- 0.05926 0.06104 0.08258 0.08532 0.08725 Eigenvalues --- 0.09146 0.10406 0.10708 0.12271 0.12568 Eigenvalues --- 0.12910 0.13439 0.14426 0.15694 0.15742 Eigenvalues --- 0.15951 0.17405 0.22726 0.27621 0.29358 Eigenvalues --- 0.29885 0.31956 0.32840 0.33751 0.35045 Eigenvalues --- 0.39935 0.40223 0.41302 0.49828 0.50553 Eigenvalues --- 0.53165 1.32318 1.32459 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R13 R12 1 0.40883 0.40824 0.25273 0.23150 0.22393 R6 D43 D28 D5 D38 1 0.21520 -0.18980 0.18438 -0.18020 -0.15980 RFO step: Lambda0=2.615930593D-04 Lambda=-2.52596205D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.08559740 RMS(Int)= 0.00646511 Iteration 2 RMS(Cart)= 0.00646975 RMS(Int)= 0.00269279 Iteration 3 RMS(Cart)= 0.00001830 RMS(Int)= 0.00269275 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00269275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02095 0.00243 0.00000 0.00489 0.00710 2.02805 R2 2.01984 0.00117 0.00000 0.00457 0.00660 2.02643 R3 2.60567 0.00248 0.00000 0.00128 0.00120 2.60688 R4 4.16311 -0.00086 0.00000 -0.03061 -0.03508 4.12803 R5 4.49716 0.00052 0.00000 -0.00687 -0.00810 4.48905 R6 4.73940 0.00088 0.00000 -0.08348 -0.08387 4.65553 R7 4.58000 0.00026 0.00000 0.04622 0.04902 4.62902 R8 2.03998 -0.00330 0.00000 -0.01420 -0.01186 2.02812 R9 2.03345 -0.00355 0.00000 -0.00884 -0.00700 2.02645 R10 4.11917 -0.00041 0.00000 0.06023 0.05561 4.17478 R11 4.50510 -0.00017 0.00000 0.01589 0.01467 4.51977 R12 4.61264 -0.00117 0.00000 0.09597 0.09555 4.70819 R13 4.68748 -0.00041 0.00000 -0.02728 -0.02450 4.66298 R14 2.02579 -0.00014 0.00000 0.00007 0.00007 2.02586 R15 2.61471 -0.00050 0.00000 -0.00194 -0.00186 2.61286 R16 2.59999 0.00482 0.00000 0.00349 0.00334 2.60333 R17 2.02605 0.00002 0.00000 -0.00031 -0.00031 2.02574 R18 2.60899 -0.00003 0.00000 -0.00420 -0.00396 2.60503 R19 2.03342 -0.00436 0.00000 -0.01543 -0.01337 2.02005 R20 2.73411 -0.01229 0.00000 -0.00978 -0.00978 2.72432 R21 2.01047 0.00366 0.00000 0.00807 0.01065 2.02111 R22 2.72328 -0.00931 0.00000 -0.00553 -0.00553 2.71775 R23 2.15585 -0.00046 0.00000 -0.00016 -0.00016 2.15569 R24 2.15596 -0.00080 0.00000 -0.00001 -0.00001 2.15595 A1 2.00740 0.00052 0.00000 0.00595 0.00540 2.01280 A2 2.09539 -0.00062 0.00000 -0.00408 -0.00554 2.08985 A3 1.30966 -0.00034 0.00000 0.01705 0.02036 1.33002 A4 2.09551 -0.00026 0.00000 -0.00442 -0.00137 2.09414 A5 1.97817 0.00116 0.00000 0.06811 0.06633 2.04450 A6 1.90604 0.00036 0.00000 0.00167 -0.00593 1.90011 A7 1.78224 -0.00011 0.00000 -0.07232 -0.07670 1.70554 A8 2.09023 0.00046 0.00000 0.00088 -0.00006 2.09017 A9 2.09664 -0.00072 0.00000 -0.00476 -0.00201 2.09463 A10 1.87130 0.00010 0.00000 0.02794 0.02005 1.89135 A11 1.62117 0.00125 0.00000 0.09112 0.08630 1.70747 A12 2.01755 -0.00032 0.00000 -0.00119 -0.00202 2.01553 A13 1.36038 0.00043 0.00000 -0.03350 -0.03003 1.33035 A14 2.08971 -0.00014 0.00000 -0.05351 -0.05513 2.03458 A15 2.08088 -0.00058 0.00000 -0.00329 -0.00306 2.07782 A16 2.08085 -0.00036 0.00000 -0.00297 -0.00215 2.07870 A17 2.09609 0.00097 0.00000 0.00981 0.00814 2.10423 A18 2.07581 0.00024 0.00000 0.00237 0.00247 2.07827 A19 2.10405 -0.00015 0.00000 -0.00008 -0.00138 2.10267 A20 2.07897 -0.00005 0.00000 -0.00065 0.00003 2.07900 A21 1.76205 -0.00071 0.00000 0.01898 0.01686 1.77891 A22 1.78920 0.00058 0.00000 0.00657 0.00695 1.79616 A23 0.75920 -0.00129 0.00000 -0.01017 -0.01010 0.74910 A24 2.21940 -0.00135 0.00000 0.00989 0.00110 2.22051 A25 1.31243 0.00089 0.00000 -0.06963 -0.06653 1.24590 A26 1.50212 0.00112 0.00000 0.06687 0.06843 1.57055 A27 1.53816 0.00024 0.00000 0.07871 0.08018 1.61834 A28 1.97003 0.00021 0.00000 -0.01900 -0.02394 1.94609 A29 1.57530 0.00066 0.00000 -0.05242 -0.05043 1.52487 A30 2.12320 -0.00026 0.00000 -0.01321 -0.01072 2.11247 A31 2.09683 0.00056 0.00000 0.00312 0.00296 2.09978 A32 1.98575 -0.00070 0.00000 0.00538 0.00334 1.98909 A33 1.79741 0.00045 0.00000 -0.01070 -0.01270 1.78470 A34 1.79889 0.00015 0.00000 -0.00630 -0.00594 1.79295 A35 0.74806 0.00073 0.00000 0.00768 0.00771 0.75577 A36 2.22065 0.00092 0.00000 0.01983 0.01215 2.23279 A37 1.20097 -0.00039 0.00000 0.05169 0.05451 1.25547 A38 1.62370 0.00003 0.00000 -0.06832 -0.06638 1.55731 A39 1.69363 0.00004 0.00000 -0.07989 -0.07800 1.61562 A40 1.93057 0.00026 0.00000 0.03194 0.02624 1.95681 A41 1.47771 0.00006 0.00000 0.04602 0.04808 1.52579 A42 2.10414 0.00022 0.00000 0.00390 0.00630 2.11045 A43 2.09998 -0.00058 0.00000 -0.00068 -0.00049 2.09949 A44 1.98898 0.00014 0.00000 0.00096 -0.00132 1.98766 A45 3.12403 -0.00033 0.00000 0.00051 0.00051 3.12454 A46 3.12615 -0.00045 0.00000 -0.00152 -0.00152 3.12463 A47 3.13906 -0.00008 0.00000 -0.00257 -0.00257 3.13649 A48 3.14834 -0.00006 0.00000 -0.00262 -0.00262 3.14572 D1 0.09227 0.00034 0.00000 -0.10097 -0.10100 -0.00872 D2 2.79982 -0.00126 0.00000 -0.11451 -0.11203 2.68779 D3 -1.66742 -0.00038 0.00000 -0.15184 -0.14892 -1.81634 D4 -1.26482 -0.00085 0.00000 -0.11457 -0.11512 -1.37994 D5 -2.59708 0.00110 0.00000 -0.09605 -0.09857 -2.69565 D6 0.11047 -0.00050 0.00000 -0.10959 -0.10960 0.00087 D7 1.92641 0.00038 0.00000 -0.14692 -0.14650 1.77992 D8 2.32901 -0.00008 0.00000 -0.10964 -0.11269 2.21632 D9 1.94445 0.00061 0.00000 -0.14367 -0.14714 1.79731 D10 -1.63119 -0.00099 0.00000 -0.15721 -0.15817 -1.78936 D11 0.18476 -0.00010 0.00000 -0.19454 -0.19506 -0.01031 D12 0.58735 -0.00057 0.00000 -0.15726 -0.16126 0.42609 D13 1.48119 -0.00019 0.00000 -0.12133 -0.12016 1.36103 D14 -2.09444 -0.00179 0.00000 -0.13487 -0.13119 -2.22563 D15 -0.27850 -0.00090 0.00000 -0.17220 -0.16809 -0.44659 D16 0.12410 -0.00137 0.00000 -0.13493 -0.13428 -0.01019 D17 0.73408 0.00061 0.00000 0.17811 0.17767 0.91176 D18 2.93022 0.00023 0.00000 0.16965 0.16891 3.09913 D19 -1.07332 0.00167 0.00000 0.18147 0.18137 -0.89195 D20 3.03640 0.00111 0.00000 0.16786 0.16829 -3.07850 D21 0.02020 -0.00034 0.00000 -0.02087 -0.02091 -0.00072 D22 2.92441 -0.00018 0.00000 -0.01314 -0.01547 2.90894 D23 -2.87955 -0.00042 0.00000 -0.03709 -0.03478 -2.91433 D24 0.02466 -0.00026 0.00000 -0.02936 -0.02933 -0.00467 D25 -1.83350 -0.00047 0.00000 -0.04271 -0.04248 -1.87599 D26 -1.80454 -0.00110 0.00000 -0.13487 -0.13279 -1.93733 D27 -1.44332 -0.00089 0.00000 -0.00488 -0.00880 -1.45212 D28 2.81710 -0.00123 0.00000 -0.03122 -0.03133 2.78577 D29 0.11373 0.00000 0.00000 -0.01992 -0.02048 0.09325 D30 1.06625 -0.00042 0.00000 -0.02653 -0.02874 1.03751 D31 1.09521 -0.00105 0.00000 -0.11869 -0.11904 0.97617 D32 1.45644 -0.00083 0.00000 0.01130 0.00495 1.46138 D33 -0.56633 -0.00118 0.00000 -0.01505 -0.01758 -0.58391 D34 3.01349 0.00005 0.00000 -0.00374 -0.00674 3.00675 D35 -1.01519 0.00032 0.00000 -0.03176 -0.02945 -1.04463 D36 -0.88223 0.00046 0.00000 -0.10988 -0.11034 -0.99257 D37 -1.46701 0.00012 0.00000 -0.00845 -0.00206 -1.46907 D38 0.60997 0.00058 0.00000 -0.02602 -0.02328 0.58669 D39 -3.00150 0.00009 0.00000 -0.01551 -0.01241 -3.01391 D40 1.88860 0.00052 0.00000 -0.02361 -0.02367 1.86493 D41 2.02155 0.00066 0.00000 -0.10173 -0.10457 1.91699 D42 1.43678 0.00032 0.00000 -0.00030 0.00371 1.44049 D43 -2.76943 0.00078 0.00000 -0.01787 -0.01750 -2.78694 D44 -0.09772 0.00029 0.00000 -0.00735 -0.00664 -0.10435 Item Value Threshold Converged? Maximum Force 0.012293 0.000450 NO RMS Force 0.001804 0.000300 NO Maximum Displacement 0.352510 0.001800 NO RMS Displacement 0.085357 0.001200 NO Predicted change in Energy=-1.570981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.711981 1.967132 -1.589326 2 1 0 2.697563 1.690445 -1.267114 3 1 0 1.262649 1.309540 -2.307371 4 6 0 1.313965 3.286066 -1.518526 5 1 0 1.989293 4.026374 -1.134193 6 1 0 0.554842 3.653560 -2.180810 7 6 0 -0.956345 2.501896 -0.012937 8 1 0 -1.946867 2.755077 -0.335481 9 6 0 -0.542253 1.184776 -0.086984 10 1 0 -1.220823 0.445790 -0.464571 11 6 0 -0.045281 3.511256 0.208408 12 1 0 0.816686 3.351306 0.820057 13 6 0 0.790473 0.861934 0.054216 14 1 0 1.426047 1.423883 0.705482 15 6 0 1.239313 -0.484465 -0.178349 16 7 0 1.603568 -1.546480 -0.380187 17 6 0 -0.452636 4.891325 0.119935 18 7 0 -0.766130 5.984779 0.032271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073195 0.000000 3 H 1.072341 1.812789 0.000000 4 C 1.379499 2.126866 2.128748 0.000000 5 H 2.127093 2.444561 3.047220 1.073236 0.000000 6 H 2.129052 3.046295 2.451823 1.072352 1.814400 7 C 3.144987 3.947463 3.407356 2.834789 3.501148 8 H 3.947171 4.855112 4.034714 3.509212 4.212778 9 C 2.819696 3.484942 2.864150 3.148060 3.947158 10 H 3.490114 4.188913 3.210858 3.950081 4.855288 11 C 2.950277 3.607730 3.589900 2.209199 2.491469 12 H 2.919353 3.263808 3.761449 2.391759 2.376934 13 C 2.184461 2.463602 2.449570 2.936661 3.586525 14 H 2.375504 2.361979 3.019447 2.902843 3.236450 15 C 2.867855 2.835866 2.784193 4.002318 4.671592 16 N 3.717424 3.530036 3.462241 4.973247 5.636844 17 C 4.019707 4.700350 4.654374 2.895218 2.878193 18 N 4.991203 5.668058 5.607828 3.743637 3.576080 6 7 8 9 10 6 H 0.000000 7 C 2.882653 0.000000 8 H 3.235902 1.072039 0.000000 9 C 3.417985 1.382664 2.121447 0.000000 10 H 4.048240 2.121672 2.424173 1.071974 0.000000 11 C 2.467542 1.377621 2.117464 2.397237 3.351400 12 H 3.027395 2.135186 3.054175 2.713539 3.774088 13 C 3.583858 2.396948 3.350953 1.378523 2.118402 14 H 3.749818 2.711831 3.772563 2.135270 3.054768 15 C 4.647751 3.710340 4.546544 2.443090 2.645669 16 N 5.602007 4.803892 5.577722 3.485724 3.457375 17 C 2.800089 2.445557 2.646448 3.713402 4.549125 18 N 3.475238 3.488367 3.458375 4.806701 5.579785 11 12 13 14 15 11 C 0.000000 12 H 1.068965 0.000000 13 C 2.782295 2.604645 0.000000 14 H 2.601733 2.024700 1.069527 0.000000 15 C 4.214919 3.986047 1.438170 2.111354 0.000000 16 N 5.352181 5.103732 2.578815 3.167530 1.140744 17 C 1.441650 2.114948 4.217301 3.986912 5.643649 18 N 2.582434 3.171922 5.354161 5.104961 6.776229 16 17 18 16 N 0.000000 17 C 6.776682 0.000000 18 N 7.906039 1.140879 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.700206 1.611952 0.310404 2 1 0 -1.242400 2.115860 -0.466675 3 1 0 -1.229895 1.490753 1.234880 4 6 0 0.679187 1.627414 0.303056 5 1 0 1.202014 2.136362 -0.484001 6 1 0 1.221746 1.517466 1.221468 7 6 0 0.694180 -1.204390 0.432250 8 1 0 1.215452 -1.718424 1.215392 9 6 0 -0.688484 -1.205049 0.433082 10 1 0 -1.208720 -1.719981 1.216235 11 6 0 1.393790 -0.345822 -0.387047 12 1 0 1.015320 -0.070100 -1.347996 13 6 0 -1.388499 -0.341970 -0.382638 14 1 0 -1.009368 -0.064899 -1.343564 15 6 0 -2.817932 -0.233622 -0.267252 16 7 0 -3.949492 -0.129779 -0.166828 17 6 0 2.825716 -0.230119 -0.266392 18 7 0 3.956540 -0.121280 -0.161533 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4904976 0.6904319 0.6080857 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 442.8806481472 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.042880409 A.U. after 15 cycles Convg = 0.5868D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001717557 -0.002211442 0.000795209 2 1 0.000540579 0.000229258 -0.000558565 3 1 0.001374281 0.001523707 -0.000181741 4 6 -0.003259672 0.000526832 0.001788158 5 1 0.000193257 0.000235468 -0.000318704 6 1 0.001792616 -0.000368218 0.000115554 7 6 -0.000773502 -0.001080158 -0.001250205 8 1 -0.000424919 0.000075270 0.001251086 9 6 -0.001196863 0.000655647 -0.001059211 10 1 -0.000273657 -0.000482636 0.001287914 11 6 -0.000871810 0.011402171 -0.003270409 12 1 0.000104460 0.000270029 0.001056147 13 6 0.004451840 -0.007269753 -0.002682304 14 1 -0.000138383 -0.000534362 0.001143900 15 6 -0.002289044 0.005984365 0.001237591 16 7 -0.000089446 0.000312070 -0.000043624 17 6 0.002379771 -0.008737988 0.000754478 18 7 0.000198049 -0.000530259 -0.000065274 ------------------------------------------------------------------- Cartesian Forces: Max 0.011402171 RMS 0.002690181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009643045 RMS 0.001184254 Search for a saddle point. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05033 -0.00336 0.00155 0.00280 0.00829 Eigenvalues --- 0.01181 0.01259 0.01733 0.01775 0.02154 Eigenvalues --- 0.02344 0.02609 0.02909 0.03696 0.03729 Eigenvalues --- 0.05994 0.06176 0.08470 0.08509 0.08812 Eigenvalues --- 0.09124 0.10499 0.10858 0.12287 0.12589 Eigenvalues --- 0.12951 0.13703 0.14271 0.15741 0.15788 Eigenvalues --- 0.16115 0.17419 0.22721 0.29274 0.29902 Eigenvalues --- 0.31994 0.32167 0.33474 0.33741 0.35063 Eigenvalues --- 0.39943 0.40224 0.41328 0.49861 0.50650 Eigenvalues --- 0.53241 1.32318 1.32467 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R13 R6 1 0.43224 0.40318 0.29211 0.27744 0.23130 R12 A40 A28 D38 D5 1 0.20571 -0.18513 -0.17665 -0.15631 -0.15030 RFO step: Lambda0=1.085168045D-04 Lambda=-3.46578448D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.06519009 RMS(Int)= 0.00229694 Iteration 2 RMS(Cart)= 0.00261649 RMS(Int)= 0.00068846 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00068845 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.00033 0.00000 -0.00068 0.00002 2.02806 R2 2.02643 -0.00111 0.00000 -0.00176 -0.00154 2.02489 R3 2.60688 0.00124 0.00000 -0.00160 -0.00121 2.60566 R4 4.12803 -0.00036 0.00000 0.00145 0.00063 4.12866 R5 4.48905 0.00035 0.00000 -0.11982 -0.12050 4.36855 R6 4.65553 0.00002 0.00000 -0.03461 -0.03466 4.62087 R7 4.62902 -0.00001 0.00000 0.05275 0.05328 4.68230 R8 2.02812 0.00039 0.00000 -0.00169 -0.00142 2.02670 R9 2.02645 -0.00104 0.00000 -0.00151 -0.00126 2.02519 R10 4.17478 -0.00076 0.00000 -0.01459 -0.01472 4.16007 R11 4.51977 0.00004 0.00000 -0.09793 -0.09804 4.42173 R12 4.70819 -0.00044 0.00000 -0.05346 -0.05343 4.65476 R13 4.66298 -0.00048 0.00000 0.07178 0.07204 4.73502 R14 2.02586 0.00003 0.00000 0.00012 0.00012 2.02598 R15 2.61286 0.00067 0.00000 -0.00302 -0.00342 2.60944 R16 2.60333 0.00186 0.00000 0.00280 0.00260 2.60593 R17 2.02574 0.00005 0.00000 0.00019 0.00019 2.02592 R18 2.60503 0.00179 0.00000 0.00117 0.00095 2.60598 R19 2.02005 0.00042 0.00000 -0.00139 -0.00135 2.01870 R20 2.72432 -0.00964 0.00000 0.02507 0.02507 2.74940 R21 2.02111 0.00008 0.00000 -0.00033 0.00059 2.02170 R22 2.71775 -0.00683 0.00000 0.01053 0.01053 2.72828 R23 2.15569 -0.00031 0.00000 0.00004 0.00004 2.15573 R24 2.15595 -0.00056 0.00000 0.00023 0.00023 2.15618 A1 2.01280 -0.00006 0.00000 0.01003 0.00941 2.02221 A2 2.08985 0.00003 0.00000 -0.01617 -0.01568 2.07417 A3 1.33002 0.00006 0.00000 -0.05621 -0.05528 1.27474 A4 2.09414 -0.00031 0.00000 -0.00471 -0.00482 2.08932 A5 2.04450 0.00043 0.00000 0.03286 0.03162 2.07612 A6 1.90011 0.00021 0.00000 0.01733 0.01572 1.91584 A7 1.70554 0.00030 0.00000 0.03559 0.03464 1.74018 A8 2.09017 0.00008 0.00000 -0.01374 -0.01335 2.07682 A9 2.09463 -0.00027 0.00000 -0.00602 -0.00637 2.08825 A10 1.89135 0.00036 0.00000 0.01264 0.01137 1.90272 A11 1.70747 0.00038 0.00000 0.01856 0.01747 1.72494 A12 2.01553 -0.00015 0.00000 0.00414 0.00340 2.01893 A13 1.33035 -0.00005 0.00000 -0.04328 -0.04290 1.28745 A14 2.03458 0.00045 0.00000 0.05129 0.05094 2.08552 A15 2.07782 -0.00005 0.00000 -0.00351 -0.00357 2.07425 A16 2.07870 -0.00006 0.00000 -0.00795 -0.00788 2.07082 A17 2.10423 0.00012 0.00000 0.02410 0.02216 2.12639 A18 2.07827 -0.00006 0.00000 -0.00121 -0.00164 2.07663 A19 2.10267 0.00015 0.00000 0.02597 0.02357 2.12624 A20 2.07900 -0.00007 0.00000 -0.00789 -0.00830 2.07070 A21 1.77891 -0.00010 0.00000 0.03415 0.03380 1.81271 A22 1.79616 0.00021 0.00000 0.01585 0.01577 1.81192 A23 0.74910 -0.00009 0.00000 -0.00080 -0.00137 0.74773 A24 2.22051 0.00003 0.00000 0.03584 0.03445 2.25495 A25 1.24590 0.00019 0.00000 -0.06261 -0.06215 1.18376 A26 1.57055 0.00013 0.00000 0.02821 0.02813 1.59868 A27 1.61834 0.00006 0.00000 0.05601 0.05596 1.67430 A28 1.94609 0.00009 0.00000 -0.05706 -0.05746 1.88863 A29 1.52487 0.00026 0.00000 0.00639 0.00692 1.53180 A30 2.11247 -0.00004 0.00000 -0.00385 -0.00321 2.10926 A31 2.09978 -0.00002 0.00000 -0.00530 -0.00598 2.09380 A32 1.98909 -0.00011 0.00000 0.00552 0.00557 1.99466 A33 1.78470 -0.00015 0.00000 0.03484 0.03430 1.81901 A34 1.79295 0.00027 0.00000 0.00871 0.00837 1.80132 A35 0.75577 -0.00017 0.00000 0.00063 0.00038 0.75615 A36 2.23279 -0.00009 0.00000 0.03345 0.03027 2.26306 A37 1.25547 0.00024 0.00000 -0.09367 -0.09261 1.16287 A38 1.55731 0.00027 0.00000 0.03600 0.03618 1.59350 A39 1.61562 0.00002 0.00000 0.06989 0.06940 1.68502 A40 1.95681 0.00007 0.00000 -0.07764 -0.07812 1.87869 A41 1.52579 0.00034 0.00000 -0.01301 -0.01228 1.51351 A42 2.11045 -0.00004 0.00000 -0.00280 -0.00182 2.10863 A43 2.09949 -0.00011 0.00000 -0.00064 -0.00143 2.09806 A44 1.98766 -0.00004 0.00000 0.01076 0.01053 1.99820 A45 3.12454 -0.00022 0.00000 -0.00075 -0.00075 3.12379 A46 3.12463 -0.00025 0.00000 0.00046 0.00046 3.12508 A47 3.13649 0.00002 0.00000 0.00431 0.00431 3.14080 A48 3.14572 0.00003 0.00000 -0.00336 -0.00336 3.14235 D1 -0.00872 0.00002 0.00000 0.01677 0.01683 0.00811 D2 2.68779 -0.00087 0.00000 -0.02190 -0.02153 2.66627 D3 -1.81634 -0.00030 0.00000 0.04235 0.04294 -1.77340 D4 -1.37994 -0.00014 0.00000 0.05667 0.05690 -1.32305 D5 -2.69565 0.00087 0.00000 0.04115 0.04083 -2.65482 D6 0.00087 -0.00002 0.00000 0.00248 0.00247 0.00334 D7 1.77992 0.00054 0.00000 0.06673 0.06694 1.84685 D8 2.21632 0.00071 0.00000 0.08105 0.08089 2.29721 D9 1.79731 0.00031 0.00000 -0.00430 -0.00484 1.79247 D10 -1.78936 -0.00058 0.00000 -0.04297 -0.04320 -1.83255 D11 -0.01031 -0.00001 0.00000 0.02128 0.02127 0.01096 D12 0.42609 0.00016 0.00000 0.03560 0.03523 0.46132 D13 1.36103 0.00025 0.00000 -0.02856 -0.02833 1.33271 D14 -2.22563 -0.00064 0.00000 -0.06723 -0.06668 -2.29232 D15 -0.44659 -0.00007 0.00000 -0.00298 -0.00222 -0.44880 D16 -0.01019 0.00010 0.00000 0.01134 0.01174 0.00155 D17 0.91176 -0.00023 0.00000 -0.07771 -0.07678 0.83498 D18 3.09913 -0.00030 0.00000 -0.05970 -0.05900 3.04014 D19 -0.89195 0.00024 0.00000 0.03909 0.03874 -0.85320 D20 -3.07850 0.00022 0.00000 0.02360 0.02287 -3.05564 D21 -0.00072 0.00003 0.00000 -0.01300 -0.01315 -0.01386 D22 2.90894 0.00008 0.00000 0.06878 0.06821 2.97714 D23 -2.91433 -0.00003 0.00000 -0.07517 -0.07493 -2.98926 D24 -0.00467 0.00002 0.00000 0.00661 0.00642 0.00174 D25 -1.87599 -0.00039 0.00000 -0.12245 -0.12228 -1.99826 D26 -1.93733 -0.00043 0.00000 -0.15707 -0.15789 -2.09522 D27 -1.45212 -0.00054 0.00000 -0.12035 -0.12053 -1.57265 D28 2.78577 -0.00068 0.00000 -0.08848 -0.08834 2.69743 D29 0.09325 -0.00021 0.00000 -0.08044 -0.08047 0.01279 D30 1.03751 -0.00033 0.00000 -0.05968 -0.06006 0.97745 D31 0.97617 -0.00038 0.00000 -0.09430 -0.09567 0.88050 D32 1.46138 -0.00049 0.00000 -0.05758 -0.05832 1.40306 D33 -0.58391 -0.00062 0.00000 -0.02571 -0.02613 -0.61004 D34 3.00675 -0.00015 0.00000 -0.01767 -0.01825 2.98850 D35 -1.04463 0.00036 0.00000 0.06455 0.06476 -0.97987 D36 -0.99257 0.00042 0.00000 0.12095 0.12212 -0.87045 D37 -1.46907 0.00059 0.00000 0.05433 0.05551 -1.41356 D38 0.58669 0.00067 0.00000 0.00741 0.00798 0.59467 D39 -3.01391 0.00019 0.00000 0.02866 0.02945 -2.98446 D40 1.86493 0.00041 0.00000 0.14724 0.14670 2.01163 D41 1.91699 0.00047 0.00000 0.20365 0.20406 2.12105 D42 1.44049 0.00064 0.00000 0.13703 0.13745 1.57794 D43 -2.78694 0.00072 0.00000 0.09011 0.08992 -2.69701 D44 -0.10435 0.00024 0.00000 0.11136 0.11139 0.00704 Item Value Threshold Converged? Maximum Force 0.009643 0.000450 NO RMS Force 0.001184 0.000300 NO Maximum Displacement 0.271943 0.001800 NO RMS Displacement 0.064674 0.001200 NO Predicted change in Energy=-1.163336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.749472 1.977273 -1.563873 2 1 0 2.718614 1.720461 -1.181014 3 1 0 1.363166 1.333332 -2.328251 4 6 0 1.338451 3.292169 -1.505913 5 1 0 1.999594 4.025499 -1.087177 6 1 0 0.633066 3.659264 -2.224370 7 6 0 -0.951956 2.501243 0.020778 8 1 0 -1.973668 2.738212 -0.201379 9 6 0 -0.541796 1.184871 -0.054708 10 1 0 -1.257435 0.432232 -0.320665 11 6 0 -0.053544 3.534898 0.182176 12 1 0 0.826523 3.408368 0.774318 13 6 0 0.788618 0.831782 0.029218 14 1 0 1.463344 1.381520 0.651379 15 6 0 1.198975 -0.524727 -0.246253 16 7 0 1.528299 -1.591002 -0.482786 17 6 0 -0.503481 4.913610 0.065988 18 7 0 -0.850198 5.995184 -0.042950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073205 0.000000 3 H 1.071525 1.817488 0.000000 4 C 1.378858 2.116760 2.124593 0.000000 5 H 2.117789 2.416401 3.032008 1.072484 0.000000 6 H 2.124079 3.032665 2.440040 1.071684 1.815140 7 C 3.175433 3.940433 3.498821 2.863968 3.501795 8 H 4.036978 4.900307 4.199016 3.602612 4.269491 9 C 2.855764 3.490802 2.969835 3.175221 3.948901 10 H 3.601973 4.267166 3.421978 4.040134 4.909923 11 C 2.953938 3.582643 3.627148 2.201412 2.463194 12 H 2.892578 3.201931 3.770901 2.339878 2.285194 13 C 2.184795 2.445260 2.477765 2.951686 3.593414 14 H 2.311738 2.246831 2.981703 2.884456 3.209481 15 C 2.880828 2.867743 2.795363 4.021802 4.696030 16 N 3.735004 3.587501 3.461898 4.992814 5.668553 17 C 4.044048 4.704584 4.694161 2.914217 2.895499 18 N 5.021465 5.683737 5.643975 3.773160 3.618202 6 7 8 9 10 6 H 0.000000 7 C 2.982280 0.000000 8 H 3.425769 1.072102 0.000000 9 C 3.494331 1.380857 2.117696 0.000000 10 H 4.196644 2.119129 2.417594 1.072072 0.000000 11 C 2.505666 1.378998 2.113929 2.411872 3.365819 12 H 3.015378 2.133937 3.040092 2.739255 3.794635 13 C 3.619048 2.411798 3.364205 1.379028 2.113858 14 H 3.761304 2.735894 3.792210 2.134904 3.041161 15 C 4.662507 3.722137 4.551312 2.447386 2.637282 16 N 5.603557 4.811623 5.575397 3.489129 3.446749 17 C 2.847958 2.454116 2.639184 3.730888 4.560778 18 N 3.523520 3.496003 3.448935 4.820204 5.584748 11 12 13 14 15 11 C 0.000000 12 H 1.068251 0.000000 13 C 2.835396 2.682425 0.000000 14 H 2.675470 2.128090 1.069837 0.000000 15 C 4.270001 4.080382 1.443743 2.123537 0.000000 16 N 5.405484 5.202548 2.584407 3.182206 1.140766 17 C 1.454919 2.129881 4.281611 4.084941 5.707132 18 N 2.595833 3.189191 5.417716 5.207732 6.837374 16 17 18 16 N 0.000000 17 C 6.836612 0.000000 18 N 7.962470 1.141001 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.701987 1.626802 0.267066 2 1 0 -1.215386 2.102473 -0.546523 3 1 0 -1.242157 1.568861 1.190659 4 6 0 0.676747 1.638659 0.281356 5 1 0 1.200677 2.128751 -0.515845 6 1 0 1.197682 1.586699 1.216467 7 6 0 0.693260 -1.224254 0.357341 8 1 0 1.212392 -1.835844 1.068579 9 6 0 -0.687593 -1.227470 0.358247 10 1 0 -1.205145 -1.850446 1.060657 11 6 0 1.418017 -0.321717 -0.392185 12 1 0 1.066970 0.004269 -1.346994 13 6 0 -1.417368 -0.329525 -0.391980 14 1 0 -1.061115 0.007187 -1.342906 15 6 0 -2.847595 -0.232779 -0.220268 16 7 0 -3.974949 -0.140329 -0.072375 17 6 0 2.859533 -0.225944 -0.220001 18 7 0 3.987520 -0.136039 -0.073559 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4981833 0.6821768 0.5967995 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 441.0299293944 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.041486899 A.U. after 15 cycles Convg = 0.6100D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000716998 -0.003346463 -0.000290740 2 1 0.000591640 -0.001064804 -0.002015195 3 1 0.000422174 -0.000312891 0.000782094 4 6 -0.003348364 0.002175371 0.000708546 5 1 -0.000050180 0.001464078 -0.000770883 6 1 -0.000548750 0.000343292 0.001471807 7 6 -0.003225674 -0.000342153 0.001169333 8 1 0.000230004 -0.000364294 -0.002132876 9 6 -0.003047067 -0.001916510 0.003140033 10 1 -0.000069810 0.000862573 -0.002890902 11 6 0.000339672 0.014629057 -0.005538446 12 1 -0.000087773 0.000728241 0.002644674 13 6 0.007713978 -0.003749905 -0.005057621 14 1 -0.001012328 -0.002102237 0.003028796 15 6 -0.003205722 0.010083169 0.003675079 16 7 -0.000019186 0.000451223 -0.000112061 17 6 0.005573986 -0.016504778 0.002281490 18 7 0.000460397 -0.001032968 -0.000093127 ------------------------------------------------------------------- Cartesian Forces: Max 0.016504778 RMS 0.004060389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018660051 RMS 0.002182203 Search for a saddle point. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05168 0.00151 0.00220 0.00828 0.01014 Eigenvalues --- 0.01227 0.01267 0.01775 0.01828 0.02159 Eigenvalues --- 0.02288 0.02607 0.02920 0.03685 0.03719 Eigenvalues --- 0.06070 0.06332 0.08518 0.08524 0.09012 Eigenvalues --- 0.09298 0.10642 0.11008 0.12390 0.12598 Eigenvalues --- 0.13174 0.13804 0.14335 0.15891 0.16063 Eigenvalues --- 0.16313 0.17702 0.22798 0.29326 0.29845 Eigenvalues --- 0.32109 0.32873 0.33834 0.34657 0.35363 Eigenvalues --- 0.40010 0.40234 0.41511 0.50045 0.51182 Eigenvalues --- 0.53304 1.32319 1.32471 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R13 R6 1 -0.43515 -0.40680 -0.28408 -0.26439 -0.24324 R12 A40 D43 A28 D28 1 -0.21856 0.16594 0.16208 0.16133 -0.16096 RFO step: Lambda0=3.960159445D-04 Lambda=-3.25806705D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04112247 RMS(Int)= 0.00081665 Iteration 2 RMS(Cart)= 0.00104189 RMS(Int)= 0.00025365 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00025365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02806 0.00032 0.00000 0.00079 0.00088 2.02895 R2 2.02489 -0.00066 0.00000 -0.00179 -0.00179 2.02310 R3 2.60566 0.00251 0.00000 -0.00462 -0.00445 2.60121 R4 4.12866 -0.00124 0.00000 0.06372 0.06346 4.19212 R5 4.36855 0.00149 0.00000 0.11737 0.11729 4.48584 R6 4.62087 0.00008 0.00000 0.07315 0.07325 4.69412 R7 4.68230 -0.00075 0.00000 0.02664 0.02679 4.70909 R8 2.02670 0.00086 0.00000 0.00191 0.00207 2.02877 R9 2.02519 -0.00032 0.00000 -0.00214 -0.00203 2.02316 R10 4.16007 -0.00167 0.00000 0.00128 0.00107 4.16113 R11 4.42173 0.00079 0.00000 0.04748 0.04748 4.46921 R12 4.65476 -0.00033 0.00000 0.01015 0.01019 4.66495 R13 4.73502 -0.00162 0.00000 -0.04645 -0.04635 4.68867 R14 2.02598 0.00014 0.00000 0.00011 0.00011 2.02609 R15 2.60944 -0.00129 0.00000 0.00656 0.00639 2.61583 R16 2.60593 0.00176 0.00000 -0.00050 -0.00053 2.60540 R17 2.02592 0.00016 0.00000 0.00016 0.00016 2.02609 R18 2.60598 0.00219 0.00000 -0.00196 -0.00210 2.60388 R19 2.01870 0.00095 0.00000 0.00370 0.00387 2.02257 R20 2.74940 -0.01866 0.00000 -0.05067 -0.05067 2.69873 R21 2.02170 -0.00030 0.00000 0.00132 0.00126 2.02296 R22 2.72828 -0.01149 0.00000 -0.02880 -0.02880 2.69948 R23 2.15573 -0.00040 0.00000 0.00006 0.00006 2.15580 R24 2.15618 -0.00111 0.00000 -0.00051 -0.00051 2.15567 A1 2.02221 -0.00061 0.00000 -0.00782 -0.00827 2.01395 A2 2.07417 0.00022 0.00000 0.01300 0.01344 2.08761 A3 1.27474 0.00066 0.00000 0.03088 0.03112 1.30586 A4 2.08932 0.00024 0.00000 0.00597 0.00567 2.09499 A5 2.07612 0.00015 0.00000 -0.02274 -0.02285 2.05326 A6 1.91584 -0.00069 0.00000 -0.01681 -0.01725 1.89859 A7 1.74018 -0.00044 0.00000 -0.02268 -0.02315 1.71703 A8 2.07682 0.00000 0.00000 0.00777 0.00777 2.08459 A9 2.08825 0.00016 0.00000 0.00555 0.00555 2.09381 A10 1.90272 -0.00023 0.00000 -0.00015 -0.00061 1.90211 A11 1.72494 -0.00024 0.00000 -0.01142 -0.01165 1.71329 A12 2.01893 -0.00028 0.00000 -0.00359 -0.00383 2.01511 A13 1.28745 0.00027 0.00000 0.02091 0.02110 1.30855 A14 2.08552 0.00019 0.00000 -0.02435 -0.02460 2.06092 A15 2.07425 0.00002 0.00000 0.00217 0.00232 2.07657 A16 2.07082 0.00072 0.00000 0.00549 0.00558 2.07641 A17 2.12639 -0.00076 0.00000 -0.01196 -0.01267 2.11372 A18 2.07663 -0.00025 0.00000 0.00013 0.00014 2.07677 A19 2.12624 -0.00053 0.00000 -0.01270 -0.01364 2.11260 A20 2.07070 0.00073 0.00000 0.00718 0.00729 2.07799 A21 1.81271 0.00030 0.00000 -0.01591 -0.01615 1.79656 A22 1.81192 -0.00026 0.00000 -0.01378 -0.01380 1.79812 A23 0.74773 0.00021 0.00000 0.00236 0.00226 0.74999 A24 2.25495 0.00063 0.00000 -0.01226 -0.01304 2.24192 A25 1.18376 0.00082 0.00000 0.03723 0.03741 1.22116 A26 1.59868 -0.00058 0.00000 -0.02699 -0.02695 1.57172 A27 1.67430 -0.00009 0.00000 -0.03226 -0.03244 1.64186 A28 1.88863 0.00108 0.00000 0.03247 0.03226 1.92089 A29 1.53180 -0.00018 0.00000 -0.00497 -0.00461 1.52718 A30 2.10926 0.00083 0.00000 -0.00129 -0.00101 2.10825 A31 2.09380 -0.00043 0.00000 0.00731 0.00713 2.10093 A32 1.99466 -0.00082 0.00000 -0.00293 -0.00298 1.99168 A33 1.81901 0.00021 0.00000 -0.02561 -0.02570 1.79331 A34 1.80132 0.00014 0.00000 0.00154 0.00150 1.80283 A35 0.75615 -0.00016 0.00000 -0.01050 -0.01055 0.74559 A36 2.26306 0.00040 0.00000 -0.02752 -0.02828 2.23478 A37 1.16287 0.00131 0.00000 0.04967 0.04997 1.21284 A38 1.59350 -0.00020 0.00000 -0.01164 -0.01152 1.58198 A39 1.68502 -0.00006 0.00000 -0.03948 -0.03948 1.64554 A40 1.87869 0.00127 0.00000 0.03312 0.03296 1.91165 A41 1.51351 0.00025 0.00000 0.01480 0.01492 1.52843 A42 2.10863 0.00084 0.00000 -0.00049 -0.00026 2.10837 A43 2.09806 -0.00057 0.00000 0.00398 0.00377 2.10183 A44 1.99820 -0.00095 0.00000 -0.00569 -0.00569 1.99251 A45 3.12379 -0.00048 0.00000 -0.00114 -0.00114 3.12266 A46 3.12508 -0.00049 0.00000 -0.00227 -0.00227 3.12281 A47 3.14080 -0.00010 0.00000 -0.00314 -0.00314 3.13766 A48 3.14235 0.00012 0.00000 0.00322 0.00322 3.14558 D1 0.00811 -0.00010 0.00000 0.00088 0.00091 0.00902 D2 2.66627 -0.00044 0.00000 0.02207 0.02223 2.68849 D3 -1.77340 -0.00048 0.00000 -0.00825 -0.00807 -1.78147 D4 -1.32305 -0.00029 0.00000 -0.01714 -0.01716 -1.34020 D5 -2.65482 0.00041 0.00000 -0.02264 -0.02279 -2.67761 D6 0.00334 0.00006 0.00000 -0.00145 -0.00147 0.00187 D7 1.84685 0.00002 0.00000 -0.03177 -0.03177 1.81509 D8 2.29721 0.00022 0.00000 -0.04066 -0.04086 2.25636 D9 1.79247 0.00028 0.00000 0.00707 0.00695 1.79943 D10 -1.83255 -0.00006 0.00000 0.02826 0.02827 -1.80428 D11 0.01096 -0.00010 0.00000 -0.00205 -0.00203 0.00894 D12 0.46132 0.00010 0.00000 -0.01095 -0.01112 0.45020 D13 1.33271 0.00043 0.00000 0.02474 0.02455 1.35726 D14 -2.29232 0.00009 0.00000 0.04593 0.04587 -2.24645 D15 -0.44880 0.00005 0.00000 0.01561 0.01557 -0.43323 D16 0.00155 0.00025 0.00000 0.00672 0.00648 0.00804 D17 0.83498 0.00091 0.00000 0.03615 0.03652 0.87150 D18 3.04014 0.00043 0.00000 0.02918 0.02949 3.06962 D19 -0.85320 -0.00095 0.00000 -0.03439 -0.03445 -0.88766 D20 -3.05564 -0.00048 0.00000 -0.02830 -0.02848 -3.08412 D21 -0.01386 0.00019 0.00000 0.01251 0.01264 -0.00123 D22 2.97714 -0.00018 0.00000 -0.02887 -0.02879 2.94836 D23 -2.98926 0.00026 0.00000 0.04224 0.04259 -2.94667 D24 0.00174 -0.00010 0.00000 0.00085 0.00117 0.00291 D25 -1.99826 0.00106 0.00000 0.07382 0.07401 -1.92425 D26 -2.09522 0.00156 0.00000 0.09972 0.09973 -1.99549 D27 -1.57265 0.00103 0.00000 0.07181 0.07175 -1.50090 D28 2.69743 -0.00056 0.00000 0.05527 0.05543 2.75286 D29 0.01279 0.00073 0.00000 0.04822 0.04816 0.06094 D30 0.97745 0.00092 0.00000 0.04385 0.04376 1.02121 D31 0.88050 0.00142 0.00000 0.06976 0.06948 0.94998 D32 1.40306 0.00089 0.00000 0.04184 0.04150 1.44456 D33 -0.61004 -0.00070 0.00000 0.02530 0.02519 -0.58486 D34 2.98850 0.00059 0.00000 0.01825 0.01791 3.00641 D35 -0.97987 -0.00083 0.00000 -0.03535 -0.03521 -1.01508 D36 -0.87045 -0.00147 0.00000 -0.06774 -0.06689 -0.93734 D37 -1.41356 -0.00066 0.00000 -0.02538 -0.02520 -1.43876 D38 0.59467 0.00120 0.00000 -0.01286 -0.01269 0.58198 D39 -2.98446 -0.00085 0.00000 -0.02006 -0.01982 -3.00428 D40 2.01163 -0.00127 0.00000 -0.07717 -0.07726 1.93437 D41 2.12105 -0.00192 0.00000 -0.10957 -0.10893 2.01211 D42 1.57794 -0.00110 0.00000 -0.06720 -0.06725 1.51069 D43 -2.69701 0.00076 0.00000 -0.05469 -0.05474 -2.75175 D44 0.00704 -0.00129 0.00000 -0.06188 -0.06187 -0.05483 Item Value Threshold Converged? Maximum Force 0.018660 0.000450 NO RMS Force 0.002182 0.000300 NO Maximum Displacement 0.157705 0.001800 NO RMS Displacement 0.041463 0.001200 NO Predicted change in Energy=-1.636289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737116 1.986348 -1.591092 2 1 0 2.715422 1.722334 -1.236145 3 1 0 1.325001 1.331421 -2.330939 4 6 0 1.318080 3.295570 -1.519677 5 1 0 1.978722 4.039813 -1.116907 6 1 0 0.578390 3.658356 -2.203377 7 6 0 -0.956289 2.500173 -0.002008 8 1 0 -1.961828 2.748026 -0.279473 9 6 0 -0.546842 1.179831 -0.073848 10 1 0 -1.245273 0.436434 -0.404119 11 6 0 -0.047289 3.518192 0.193480 12 1 0 0.826320 3.365176 0.792586 13 6 0 0.782741 0.840392 0.051208 14 1 0 1.433976 1.401246 0.689417 15 6 0 1.212958 -0.500176 -0.190485 16 7 0 1.564619 -1.564426 -0.402916 17 6 0 -0.459852 4.882282 0.101098 18 7 0 -0.779931 5.973196 0.007715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073673 0.000000 3 H 1.070580 1.812362 0.000000 4 C 1.376501 2.123212 2.125106 0.000000 5 H 2.121307 2.434677 3.039179 1.073578 0.000000 6 H 2.124418 3.041484 2.447106 1.070608 1.812969 7 C 3.169170 3.950898 3.463262 2.847583 3.496824 8 H 3.997835 4.883025 4.125352 3.549043 4.230596 9 C 2.858140 3.505369 2.936194 3.169338 3.955495 10 H 3.564518 4.246518 3.334659 3.998739 4.887387 11 C 2.952176 3.591867 3.610794 2.201976 2.468587 12 H 2.900455 3.222327 3.760486 2.365002 2.330093 13 C 2.218377 2.484020 2.491942 2.963472 3.609869 14 H 2.373807 2.335164 3.023127 2.912386 3.243700 15 C 2.901593 2.879297 2.819369 4.023119 4.696397 16 N 3.748268 3.580700 3.487208 4.992745 5.664695 17 C 4.009565 4.675025 4.659304 2.881945 2.853057 18 N 4.978622 5.642208 5.607684 3.728842 3.551467 6 7 8 9 10 6 H 0.000000 7 C 2.922782 0.000000 8 H 3.314033 1.072160 0.000000 9 C 3.456028 1.384236 2.122192 0.000000 10 H 4.116293 2.122316 2.423313 1.072159 0.000000 11 C 2.481138 1.378716 2.117144 2.406023 3.359989 12 H 3.020467 2.134784 3.050238 2.722501 3.781684 13 C 3.614669 2.404564 3.358731 1.377914 2.117391 14 H 3.767603 2.720124 3.779424 2.134300 3.050420 15 C 4.663454 3.707189 4.542906 2.435759 2.639276 16 N 5.611753 4.799654 5.572101 3.478147 3.449484 17 C 2.808300 2.435472 2.637388 3.707602 4.542874 18 N 3.477420 3.477512 3.446894 4.799722 5.571525 11 12 13 14 15 11 C 0.000000 12 H 1.070297 0.000000 13 C 2.807099 2.631744 0.000000 14 H 2.630886 2.058376 1.070503 0.000000 15 C 4.228821 4.007102 1.428504 2.106770 0.000000 16 N 5.365347 5.125943 2.569186 3.163143 1.140799 17 C 1.428105 2.105708 4.228877 4.006285 5.643950 18 N 2.568719 3.161935 5.365586 5.125313 6.776093 16 17 18 16 N 0.000000 17 C 6.775881 0.000000 18 N 7.904511 1.140730 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.679727 1.642044 0.292474 2 1 0 -1.203031 2.130767 -0.507573 3 1 0 -1.220239 1.561885 1.213105 4 6 0 0.696721 1.631570 0.298512 5 1 0 1.231585 2.120213 -0.493775 6 1 0 1.226755 1.541479 1.224335 7 6 0 0.689163 -1.213795 0.410631 8 1 0 1.209082 -1.771959 1.164065 9 6 0 -0.695073 -1.213568 0.411673 10 1 0 -1.214231 -1.772423 1.165120 11 6 0 1.401007 -0.340087 -0.383579 12 1 0 1.027069 -0.040841 -1.340741 13 6 0 -1.406091 -0.341858 -0.384080 14 1 0 -1.031305 -0.043658 -1.341466 15 6 0 -2.824462 -0.234839 -0.252191 16 7 0 -3.954528 -0.130370 -0.136176 17 6 0 2.819487 -0.237901 -0.253354 18 7 0 3.949979 -0.137465 -0.138621 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4596781 0.6909914 0.6057068 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 442.4598302923 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.043118408 A.U. after 16 cycles Convg = 0.3196D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213514 -0.000467776 0.000041942 2 1 -0.000083499 -0.000166666 -0.000382196 3 1 -0.000474439 -0.000379980 0.000395045 4 6 0.000624185 0.000035994 -0.000273295 5 1 -0.000284233 0.000385731 -0.000365340 6 1 -0.000313922 0.000092667 0.000205195 7 6 -0.000351981 0.000814935 0.000506195 8 1 0.000126520 0.000014458 -0.000496418 9 6 0.000264023 -0.000351679 0.000589134 10 1 0.000177647 0.000124096 -0.000617310 11 6 0.000461228 -0.000343484 -0.000109490 12 1 -0.000629194 -0.000052166 0.000629763 13 6 0.000975413 0.000150556 -0.000465688 14 1 -0.000526979 -0.000419164 0.000284108 15 6 -0.000093955 0.000608631 -0.000042419 16 7 -0.000037920 0.000083017 0.000056882 17 6 -0.000063067 -0.000107289 0.000018726 18 7 0.000016658 -0.000021883 0.000025167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975413 RMS 0.000372644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000691236 RMS 0.000184879 Search for a saddle point. Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05209 0.00187 0.00629 0.00827 0.00960 Eigenvalues --- 0.01257 0.01569 0.01779 0.01925 0.02178 Eigenvalues --- 0.02298 0.02552 0.02912 0.03682 0.03735 Eigenvalues --- 0.06019 0.06330 0.08495 0.08514 0.08897 Eigenvalues --- 0.09203 0.10563 0.10920 0.12343 0.12599 Eigenvalues --- 0.13066 0.13748 0.14303 0.15826 0.15943 Eigenvalues --- 0.16223 0.17570 0.22776 0.29359 0.29878 Eigenvalues --- 0.32049 0.32883 0.33754 0.34846 0.36538 Eigenvalues --- 0.39994 0.40229 0.41443 0.50026 0.50891 Eigenvalues --- 0.53349 1.32320 1.32477 Eigenvectors required to have negative eigenvalues: R4 R10 R13 R7 R6 1 0.41585 0.41151 0.26738 0.25117 0.21668 R12 D28 D43 A40 A28 1 0.20109 0.18713 -0.18122 -0.17757 -0.17243 RFO step: Lambda0=2.551619391D-06 Lambda=-1.87848351D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01208259 RMS(Int)= 0.00011130 Iteration 2 RMS(Cart)= 0.00010559 RMS(Int)= 0.00003010 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02895 -0.00002 0.00000 -0.00061 -0.00058 2.02837 R2 2.02310 0.00010 0.00000 0.00013 0.00012 2.02322 R3 2.60121 0.00047 0.00000 0.00034 0.00034 2.60155 R4 4.19212 -0.00032 0.00000 -0.01341 -0.01339 4.17874 R5 4.48584 0.00020 0.00000 0.01983 0.01979 4.50563 R6 4.69412 -0.00016 0.00000 0.00287 0.00284 4.69696 R7 4.70909 -0.00032 0.00000 -0.03121 -0.03119 4.67790 R8 2.02877 0.00005 0.00000 -0.00050 -0.00049 2.02828 R9 2.02316 0.00010 0.00000 0.00005 0.00006 2.02321 R10 4.16113 0.00012 0.00000 0.02226 0.02227 4.18340 R11 4.46921 0.00046 0.00000 0.04605 0.04605 4.51525 R12 4.66495 -0.00003 0.00000 0.03062 0.03061 4.69556 R13 4.68867 -0.00012 0.00000 0.00066 0.00065 4.68932 R14 2.02609 0.00001 0.00000 0.00004 0.00004 2.02613 R15 2.61583 0.00044 0.00000 0.00168 0.00167 2.61750 R16 2.60540 -0.00042 0.00000 -0.00149 -0.00150 2.60390 R17 2.02609 -0.00001 0.00000 0.00010 0.00010 2.02618 R18 2.60388 -0.00008 0.00000 0.00039 0.00040 2.60428 R19 2.02257 -0.00013 0.00000 -0.00035 -0.00036 2.02221 R20 2.69873 -0.00011 0.00000 0.00101 0.00101 2.69973 R21 2.02296 -0.00035 0.00000 -0.00149 -0.00144 2.02151 R22 2.69948 -0.00069 0.00000 -0.00283 -0.00283 2.69665 R23 2.15580 -0.00010 0.00000 -0.00013 -0.00013 2.15566 R24 2.15567 -0.00003 0.00000 0.00007 0.00007 2.15574 A1 2.01395 -0.00002 0.00000 -0.00003 -0.00002 2.01393 A2 2.08761 0.00009 0.00000 0.00172 0.00170 2.08931 A3 1.30586 0.00014 0.00000 0.01236 0.01237 1.31823 A4 2.09499 -0.00006 0.00000 -0.00170 -0.00169 2.09330 A5 2.05326 -0.00013 0.00000 -0.01123 -0.01129 2.04197 A6 1.89859 -0.00005 0.00000 0.00218 0.00214 1.90073 A7 1.71703 0.00003 0.00000 0.00126 0.00126 1.71830 A8 2.08459 0.00037 0.00000 0.00524 0.00530 2.08989 A9 2.09381 -0.00005 0.00000 -0.00017 -0.00024 2.09357 A10 1.90211 0.00009 0.00000 -0.00344 -0.00347 1.89864 A11 1.71329 0.00010 0.00000 -0.00293 -0.00299 1.71030 A12 2.01511 -0.00028 0.00000 -0.00147 -0.00150 2.01360 A13 1.30855 0.00012 0.00000 0.01270 0.01272 1.32127 A14 2.06092 -0.00021 0.00000 -0.01418 -0.01420 2.04672 A15 2.07657 0.00006 0.00000 -0.00169 -0.00173 2.07484 A16 2.07641 0.00002 0.00000 0.00067 0.00064 2.07705 A17 2.11372 -0.00011 0.00000 -0.00173 -0.00178 2.11194 A18 2.07677 -0.00008 0.00000 -0.00206 -0.00212 2.07465 A19 2.11260 0.00029 0.00000 0.00041 0.00035 2.11294 A20 2.07799 -0.00023 0.00000 -0.00172 -0.00178 2.07621 A21 1.79656 -0.00017 0.00000 -0.01266 -0.01266 1.78390 A22 1.79812 0.00009 0.00000 0.00115 0.00112 1.79924 A23 0.74999 -0.00003 0.00000 -0.00304 -0.00306 0.74693 A24 2.24192 -0.00012 0.00000 -0.01490 -0.01494 2.22697 A25 1.22116 0.00035 0.00000 0.01928 0.01932 1.24049 A26 1.57172 -0.00005 0.00000 -0.00079 -0.00082 1.57090 A27 1.64186 -0.00023 0.00000 -0.01692 -0.01691 1.62494 A28 1.92089 0.00026 0.00000 0.01510 0.01508 1.93597 A29 1.52718 0.00008 0.00000 0.00373 0.00372 1.53090 A30 2.10825 -0.00003 0.00000 0.00026 0.00030 2.10856 A31 2.10093 -0.00007 0.00000 -0.00009 -0.00015 2.10077 A32 1.99168 0.00005 0.00000 -0.00054 -0.00054 1.99114 A33 1.79331 -0.00020 0.00000 -0.00582 -0.00583 1.78748 A34 1.80283 -0.00008 0.00000 -0.00568 -0.00571 1.79712 A35 0.74559 0.00005 0.00000 0.00229 0.00227 0.74786 A36 2.23478 -0.00018 0.00000 -0.00538 -0.00545 2.22933 A37 1.21284 0.00031 0.00000 0.01974 0.01977 1.23261 A38 1.58198 -0.00009 0.00000 -0.00741 -0.00744 1.57454 A39 1.64554 -0.00021 0.00000 -0.01138 -0.01140 1.63414 A40 1.91165 0.00038 0.00000 0.02131 0.02131 1.93297 A41 1.52843 -0.00010 0.00000 -0.00525 -0.00524 1.52318 A42 2.10837 -0.00005 0.00000 -0.00070 -0.00068 2.10769 A43 2.10183 0.00009 0.00000 -0.00046 -0.00050 2.10133 A44 1.99251 -0.00006 0.00000 -0.00069 -0.00069 1.99181 A45 3.12266 0.00009 0.00000 0.00033 0.00033 3.12299 A46 3.12281 0.00004 0.00000 0.00043 0.00043 3.12325 A47 3.13766 0.00000 0.00000 -0.00034 -0.00034 3.13732 A48 3.14558 0.00003 0.00000 0.00079 0.00079 3.14637 D1 0.00902 -0.00004 0.00000 -0.00459 -0.00460 0.00442 D2 2.68849 0.00000 0.00000 0.00377 0.00376 2.69225 D3 -1.78147 -0.00016 0.00000 -0.01227 -0.01226 -1.79374 D4 -1.34020 -0.00023 0.00000 -0.01768 -0.01769 -1.35789 D5 -2.67761 -0.00005 0.00000 -0.00457 -0.00457 -2.68218 D6 0.00187 -0.00002 0.00000 0.00379 0.00378 0.00565 D7 1.81509 -0.00018 0.00000 -0.01225 -0.01224 1.80285 D8 2.25636 -0.00025 0.00000 -0.01766 -0.01766 2.23870 D9 1.79943 0.00007 0.00000 0.00813 0.00812 1.80754 D10 -1.80428 0.00010 0.00000 0.01649 0.01647 -1.78782 D11 0.00894 -0.00006 0.00000 0.00045 0.00045 0.00938 D12 0.45020 -0.00013 0.00000 -0.00496 -0.00497 0.44523 D13 1.35726 0.00014 0.00000 0.01036 0.01039 1.36765 D14 -2.24645 0.00017 0.00000 0.01872 0.01874 -2.22771 D15 -0.43323 0.00001 0.00000 0.00268 0.00272 -0.43051 D16 0.00804 -0.00006 0.00000 -0.00273 -0.00270 0.00533 D17 0.87150 -0.00006 0.00000 0.00639 0.00638 0.87788 D18 3.06962 -0.00008 0.00000 0.00067 0.00068 3.07030 D19 -0.88766 -0.00005 0.00000 -0.00756 -0.00761 -0.89526 D20 -3.08412 0.00005 0.00000 -0.00225 -0.00229 -3.08641 D21 -0.00123 0.00001 0.00000 0.00114 0.00112 -0.00010 D22 2.94836 -0.00015 0.00000 -0.01930 -0.01932 2.92904 D23 -2.94667 0.00014 0.00000 0.01726 0.01722 -2.92945 D24 0.00291 -0.00002 0.00000 -0.00318 -0.00322 -0.00031 D25 -1.92425 0.00014 0.00000 0.02382 0.02384 -1.90042 D26 -1.99549 0.00039 0.00000 0.03339 0.03328 -1.96221 D27 -1.50090 0.00015 0.00000 0.02142 0.02144 -1.47946 D28 2.75286 0.00000 0.00000 0.01471 0.01472 2.76758 D29 0.06094 0.00010 0.00000 0.01584 0.01585 0.07680 D30 1.02121 0.00001 0.00000 0.00744 0.00745 1.02867 D31 0.94998 0.00026 0.00000 0.01702 0.01690 0.96688 D32 1.44456 0.00002 0.00000 0.00505 0.00506 1.44962 D33 -0.58486 -0.00013 0.00000 -0.00166 -0.00166 -0.58652 D34 3.00641 -0.00003 0.00000 -0.00054 -0.00053 3.00588 D35 -1.01508 -0.00013 0.00000 -0.01075 -0.01076 -1.02584 D36 -0.93734 -0.00017 0.00000 -0.01783 -0.01782 -0.95516 D37 -1.43876 -0.00017 0.00000 -0.01182 -0.01181 -1.45057 D38 0.58198 0.00013 0.00000 0.00601 0.00602 0.58800 D39 -3.00428 0.00007 0.00000 0.00101 0.00100 -3.00328 D40 1.93437 -0.00027 0.00000 -0.03124 -0.03126 1.90311 D41 2.01211 -0.00031 0.00000 -0.03832 -0.03832 1.97379 D42 1.51069 -0.00031 0.00000 -0.03230 -0.03230 1.47838 D43 -2.75175 -0.00002 0.00000 -0.01448 -0.01448 -2.76623 D44 -0.05483 -0.00007 0.00000 -0.01948 -0.01950 -0.07433 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.052275 0.001800 NO RMS Displacement 0.012102 0.001200 NO Predicted change in Energy=-9.438496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732534 1.979093 -1.589849 2 1 0 2.715254 1.715052 -1.248295 3 1 0 1.306674 1.319109 -2.317408 4 6 0 1.316833 3.289887 -1.524566 5 1 0 1.979320 4.039887 -1.136463 6 1 0 0.564588 3.646283 -2.197898 7 6 0 -0.954656 2.503639 -0.004089 8 1 0 -1.953457 2.751768 -0.304757 9 6 0 -0.542682 1.183202 -0.076801 10 1 0 -1.233636 0.444144 -0.431782 11 6 0 -0.047486 3.519802 0.203584 12 1 0 0.819579 3.364800 0.811288 13 6 0 0.786629 0.844727 0.055841 14 1 0 1.430918 1.401197 0.703586 15 6 0 1.218823 -0.493263 -0.187744 16 7 0 1.572465 -1.556516 -0.401503 17 6 0 -0.458642 4.884916 0.111816 18 7 0 -0.777013 5.976464 0.019559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073366 0.000000 3 H 1.070643 1.812145 0.000000 4 C 1.376681 2.124149 2.124305 0.000000 5 H 2.124461 2.441098 3.041335 1.073318 0.000000 6 H 2.124464 3.042493 2.445550 1.070639 1.811915 7 C 3.163981 3.954511 3.445021 2.844240 3.500078 8 H 3.979324 4.874619 4.090444 3.531615 4.221105 9 C 2.845938 3.502772 2.908420 3.161003 3.955253 10 H 3.534876 4.227958 3.282426 3.974585 4.873298 11 C 2.959503 3.605247 3.610014 2.213759 2.484786 12 H 2.918755 3.249175 3.769729 2.389370 2.365265 13 C 2.211293 2.485524 2.475438 2.959326 3.612914 14 H 2.384278 2.357513 3.024662 2.923154 3.263313 15 C 2.888311 2.870667 2.797834 4.013592 4.693386 16 N 3.733405 3.567377 3.465624 4.981389 5.659101 17 C 4.017552 4.687382 4.661807 2.893816 2.866345 18 N 4.986682 5.653584 5.611962 3.739814 3.561473 6 7 8 9 10 6 H 0.000000 7 C 2.902850 0.000000 8 H 3.274857 1.072182 0.000000 9 C 3.433929 1.385122 2.121945 0.000000 10 H 4.075104 2.121856 2.420621 1.072210 0.000000 11 C 2.481481 1.377923 2.116841 2.404898 3.357129 12 H 3.033060 2.134091 3.051408 2.720998 3.780363 13 C 3.602410 2.405754 3.357813 1.378124 2.116533 14 H 3.769556 2.721607 3.780845 2.133453 3.050386 15 C 4.648073 3.706637 4.539524 2.434285 2.636824 16 N 5.595710 4.798868 5.568015 3.476396 3.446412 17 C 2.813537 2.435148 2.637864 3.707469 4.540547 18 N 3.485219 3.477446 3.447879 4.799954 5.569450 11 12 13 14 15 11 C 0.000000 12 H 1.070108 0.000000 13 C 2.805993 2.631074 0.000000 14 H 2.631381 2.059386 1.069739 0.000000 15 C 4.226271 4.005261 1.427005 2.104385 0.000000 16 N 5.362777 5.124163 2.567620 3.160589 1.140729 17 C 1.428638 2.105674 4.228115 4.007109 5.641669 18 N 2.569293 3.161760 5.364794 5.126004 6.773751 16 17 18 16 N 0.000000 17 C 6.773547 0.000000 18 N 7.902096 1.140767 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.690642 1.634882 0.291543 2 1 0 -1.216617 2.130363 -0.502160 3 1 0 -1.231699 1.537795 1.210297 4 6 0 0.686003 1.634323 0.301577 5 1 0 1.224395 2.132672 -0.481873 6 1 0 1.213783 1.531607 1.227409 7 6 0 0.693369 -1.207473 0.419232 8 1 0 1.211137 -1.743040 1.190372 9 6 0 -0.691753 -1.208218 0.418605 10 1 0 -1.209483 -1.744488 1.189321 11 6 0 1.403062 -0.343845 -0.386470 12 1 0 1.029594 -0.059603 -1.348165 13 6 0 -1.402931 -0.345497 -0.387102 14 1 0 -1.029791 -0.061963 -1.348724 15 6 0 -2.819888 -0.238162 -0.256506 16 7 0 -3.950000 -0.133476 -0.141830 17 6 0 2.821781 -0.236661 -0.257030 18 7 0 3.952096 -0.132160 -0.143822 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4654140 0.6909691 0.6065328 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 442.5793853826 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.043196971 A.U. after 13 cycles Convg = 0.5341D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169051 0.000534220 -0.000266231 2 1 0.000070694 -0.000182488 0.000011388 3 1 -0.000007201 -0.000096234 0.000064003 4 6 0.000245461 -0.000372456 0.000052304 5 1 -0.000054783 0.000167854 0.000159741 6 1 -0.000087686 0.000061838 0.000083182 7 6 0.000341932 0.000065760 -0.000271898 8 1 -0.000072224 0.000070367 0.000263814 9 6 0.000210000 -0.000197725 -0.000439871 10 1 -0.000035627 -0.000091483 0.000200299 11 6 -0.000466352 0.000556626 0.000085121 12 1 0.000101857 -0.000140595 -0.000075125 13 6 -0.000625394 0.000468261 0.000255203 14 1 0.000154682 0.000266079 0.000239277 15 6 0.000154026 -0.000564390 -0.000192991 16 7 0.000013905 -0.000029895 0.000007766 17 6 0.000219409 -0.000435563 -0.000197317 18 7 0.000006351 -0.000080178 0.000021337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625394 RMS 0.000250078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000639687 RMS 0.000110683 Search for a saddle point. Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05274 0.00179 0.00562 0.00822 0.01005 Eigenvalues --- 0.01258 0.01498 0.01773 0.01914 0.02184 Eigenvalues --- 0.02217 0.02675 0.02920 0.03707 0.03795 Eigenvalues --- 0.06005 0.06292 0.08488 0.08513 0.08891 Eigenvalues --- 0.09150 0.10538 0.10915 0.12325 0.12621 Eigenvalues --- 0.13033 0.13759 0.14339 0.15795 0.15886 Eigenvalues --- 0.16156 0.17580 0.22961 0.29371 0.29901 Eigenvalues --- 0.32028 0.32961 0.33765 0.34943 0.38641 Eigenvalues --- 0.40003 0.40229 0.41450 0.50141 0.50842 Eigenvalues --- 0.53384 1.32322 1.32487 Eigenvectors required to have negative eigenvalues: R10 R4 R13 R12 R7 1 0.42764 0.38246 0.27939 0.21799 0.21597 D28 D43 A28 A40 D33 1 0.21002 -0.19747 -0.19023 -0.18217 0.17986 RFO step: Lambda0=1.842088557D-07 Lambda=-1.83195284D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378751 RMS(Int)= 0.00000911 Iteration 2 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 0.00010 0.00000 0.00025 0.00025 2.02862 R2 2.02322 0.00005 0.00000 0.00006 0.00006 2.02328 R3 2.60155 -0.00026 0.00000 -0.00144 -0.00144 2.60011 R4 4.17874 0.00010 0.00000 0.01071 0.01070 4.18944 R5 4.50563 0.00008 0.00000 0.01077 0.01076 4.51640 R6 4.69696 0.00001 0.00000 0.00724 0.00725 4.70421 R7 4.67790 -0.00001 0.00000 0.00776 0.00776 4.68566 R8 2.02828 0.00014 0.00000 0.00039 0.00039 2.02867 R9 2.02321 0.00006 0.00000 0.00007 0.00007 2.02328 R10 4.18340 -0.00004 0.00000 -0.00779 -0.00780 4.17560 R11 4.51525 -0.00009 0.00000 -0.00777 -0.00777 4.50749 R12 4.69556 -0.00006 0.00000 -0.00713 -0.00713 4.68843 R13 4.68932 -0.00007 0.00000 -0.01354 -0.01353 4.67579 R14 2.02613 0.00001 0.00000 0.00007 0.00007 2.02620 R15 2.61750 0.00009 0.00000 0.00060 0.00060 2.61810 R16 2.60390 -0.00014 0.00000 -0.00019 -0.00019 2.60370 R17 2.02618 0.00002 0.00000 0.00002 0.00002 2.02620 R18 2.60428 -0.00026 0.00000 -0.00119 -0.00118 2.60309 R19 2.02221 0.00009 0.00000 0.00039 0.00039 2.02260 R20 2.69973 -0.00055 0.00000 -0.00329 -0.00329 2.69644 R21 2.02151 0.00032 0.00000 0.00100 0.00100 2.02251 R22 2.69665 0.00064 0.00000 0.00212 0.00212 2.69877 R23 2.15566 0.00003 0.00000 0.00005 0.00005 2.15572 R24 2.15574 -0.00008 0.00000 -0.00010 -0.00010 2.15564 A1 2.01393 -0.00014 0.00000 -0.00036 -0.00037 2.01356 A2 2.08931 0.00012 0.00000 0.00176 0.00176 2.09107 A3 1.31823 -0.00001 0.00000 0.00179 0.00180 1.32003 A4 2.09330 0.00006 0.00000 0.00082 0.00081 2.09411 A5 2.04197 0.00001 0.00000 -0.00125 -0.00125 2.04072 A6 1.90073 0.00001 0.00000 -0.00268 -0.00269 1.89804 A7 1.71830 -0.00008 0.00000 -0.00458 -0.00459 1.71371 A8 2.08989 0.00011 0.00000 0.00072 0.00073 2.09062 A9 2.09357 0.00002 0.00000 0.00016 0.00016 2.09373 A10 1.89864 -0.00003 0.00000 0.00202 0.00201 1.90065 A11 1.71030 -0.00007 0.00000 0.00253 0.00252 1.71282 A12 2.01360 -0.00009 0.00000 -0.00022 -0.00022 2.01338 A13 1.32127 0.00000 0.00000 -0.00126 -0.00126 1.32001 A14 2.04672 0.00000 0.00000 -0.00289 -0.00289 2.04384 A15 2.07484 0.00005 0.00000 0.00098 0.00099 2.07582 A16 2.07705 -0.00009 0.00000 -0.00025 -0.00025 2.07679 A17 2.11194 0.00006 0.00000 -0.00013 -0.00014 2.11180 A18 2.07465 0.00011 0.00000 0.00108 0.00108 2.07574 A19 2.11294 -0.00014 0.00000 -0.00128 -0.00128 2.11166 A20 2.07621 0.00005 0.00000 0.00095 0.00095 2.07716 A21 1.78390 0.00002 0.00000 0.00237 0.00237 1.78627 A22 1.79924 -0.00008 0.00000 -0.00376 -0.00376 1.79547 A23 0.74693 0.00003 0.00000 0.00176 0.00176 0.74869 A24 2.22697 0.00006 0.00000 0.00300 0.00300 2.22997 A25 1.24049 -0.00001 0.00000 -0.00149 -0.00149 1.23900 A26 1.57090 -0.00012 0.00000 -0.00286 -0.00286 1.56805 A27 1.62494 0.00002 0.00000 0.00294 0.00294 1.62788 A28 1.93597 -0.00002 0.00000 0.00072 0.00072 1.93669 A29 1.53090 -0.00009 0.00000 -0.00551 -0.00551 1.52539 A30 2.10856 -0.00010 0.00000 -0.00131 -0.00131 2.10724 A31 2.10077 0.00003 0.00000 0.00056 0.00057 2.10134 A32 1.99114 0.00011 0.00000 0.00146 0.00146 1.99260 A33 1.78748 0.00004 0.00000 -0.00255 -0.00255 1.78492 A34 1.79712 0.00001 0.00000 0.00018 0.00018 1.79730 A35 0.74786 -0.00001 0.00000 -0.00129 -0.00129 0.74657 A36 2.22933 0.00008 0.00000 -0.00271 -0.00273 2.22660 A37 1.23261 0.00002 0.00000 0.00329 0.00330 1.23590 A38 1.57454 -0.00006 0.00000 -0.00175 -0.00175 1.57279 A39 1.63414 0.00001 0.00000 -0.00469 -0.00468 1.62945 A40 1.93297 -0.00005 0.00000 0.00034 0.00033 1.93330 A41 1.52318 0.00000 0.00000 0.00256 0.00256 1.52574 A42 2.10769 -0.00005 0.00000 0.00002 0.00002 2.10772 A43 2.10133 -0.00006 0.00000 0.00010 0.00010 2.10143 A44 1.99181 0.00013 0.00000 0.00081 0.00081 1.99262 A45 3.12299 0.00003 0.00000 0.00016 0.00016 3.12316 A46 3.12325 0.00004 0.00000 -0.00017 -0.00017 3.12308 A47 3.13732 -0.00001 0.00000 0.00011 0.00011 3.13742 A48 3.14637 -0.00002 0.00000 -0.00059 -0.00059 3.14579 D1 0.00442 -0.00001 0.00000 -0.00141 -0.00140 0.00302 D2 2.69225 0.00007 0.00000 0.00020 0.00020 2.69245 D3 -1.79374 0.00001 0.00000 -0.00290 -0.00290 -1.79664 D4 -1.35789 0.00003 0.00000 -0.00137 -0.00137 -1.35926 D5 -2.68218 -0.00008 0.00000 -0.00682 -0.00682 -2.68899 D6 0.00565 0.00000 0.00000 -0.00521 -0.00521 0.00044 D7 1.80285 -0.00006 0.00000 -0.00831 -0.00832 1.79453 D8 2.23870 -0.00004 0.00000 -0.00678 -0.00678 2.23191 D9 1.80754 -0.00003 0.00000 -0.00409 -0.00409 1.80345 D10 -1.78782 0.00004 0.00000 -0.00249 -0.00248 -1.79030 D11 0.00938 -0.00001 0.00000 -0.00559 -0.00559 0.00380 D12 0.44523 0.00000 0.00000 -0.00406 -0.00405 0.44117 D13 1.36765 -0.00006 0.00000 -0.00182 -0.00182 1.36583 D14 -2.22771 0.00001 0.00000 -0.00022 -0.00022 -2.22793 D15 -0.43051 -0.00004 0.00000 -0.00332 -0.00332 -0.43383 D16 0.00533 -0.00003 0.00000 -0.00179 -0.00179 0.00355 D17 0.87788 0.00010 0.00000 0.00637 0.00637 0.88425 D18 3.07030 0.00005 0.00000 0.00543 0.00544 3.07574 D19 -0.89526 0.00003 0.00000 0.00413 0.00414 -0.89113 D20 -3.08641 0.00002 0.00000 0.00409 0.00409 -3.08232 D21 -0.00010 0.00000 0.00000 0.00081 0.00081 0.00071 D22 2.92904 0.00010 0.00000 0.00505 0.00505 2.93409 D23 -2.92945 -0.00008 0.00000 -0.00242 -0.00242 -2.93187 D24 -0.00031 0.00002 0.00000 0.00182 0.00182 0.00151 D25 -1.90042 -0.00009 0.00000 -0.00278 -0.00277 -1.90319 D26 -1.96221 -0.00006 0.00000 -0.00461 -0.00461 -1.96682 D27 -1.47946 -0.00006 0.00000 -0.00085 -0.00085 -1.48031 D28 2.76758 -0.00002 0.00000 -0.00329 -0.00329 2.76429 D29 0.07680 -0.00016 0.00000 -0.00550 -0.00550 0.07130 D30 1.02867 0.00001 0.00000 0.00060 0.00060 1.02927 D31 0.96688 0.00004 0.00000 -0.00123 -0.00124 0.96564 D32 1.44962 0.00003 0.00000 0.00252 0.00253 1.45215 D33 -0.58652 0.00008 0.00000 0.00008 0.00009 -0.58643 D34 3.00588 -0.00006 0.00000 -0.00212 -0.00212 3.00376 D35 -1.02584 0.00000 0.00000 -0.00138 -0.00138 -1.02722 D36 -0.95516 -0.00010 0.00000 -0.00543 -0.00542 -0.96058 D37 -1.45057 -0.00001 0.00000 0.00045 0.00045 -1.45011 D38 0.58800 -0.00008 0.00000 -0.00240 -0.00240 0.58560 D39 -3.00328 -0.00001 0.00000 0.00022 0.00022 -3.00306 D40 1.90311 0.00010 0.00000 0.00288 0.00288 1.90599 D41 1.97379 0.00000 0.00000 -0.00117 -0.00116 1.97263 D42 1.47838 0.00009 0.00000 0.00471 0.00471 1.48310 D43 -2.76623 0.00002 0.00000 0.00186 0.00186 -2.76438 D44 -0.07433 0.00009 0.00000 0.00448 0.00448 -0.06985 Item Value Threshold Converged? Maximum Force 0.000640 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.013374 0.001800 NO RMS Displacement 0.003789 0.001200 NO Predicted change in Energy=-9.083440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731369 1.982218 -1.593211 2 1 0 2.714057 1.713726 -1.254635 3 1 0 1.300768 1.324119 -2.319729 4 6 0 1.317346 3.292395 -1.521266 5 1 0 1.980246 4.040357 -1.129386 6 1 0 0.564421 3.652840 -2.191736 7 6 0 -0.954610 2.502516 -0.005651 8 1 0 -1.954011 2.751474 -0.303761 9 6 0 -0.542988 1.181603 -0.077772 10 1 0 -1.233985 0.441506 -0.430528 11 6 0 -0.047087 3.518220 0.202047 12 1 0 0.819468 3.361600 0.810426 13 6 0 0.785689 0.844355 0.057805 14 1 0 1.428905 1.402922 0.705682 15 6 0 1.220042 -0.494225 -0.185291 16 7 0 1.574970 -1.557215 -0.398381 17 6 0 -0.455694 4.882082 0.107423 18 7 0 -0.772862 5.973696 0.012482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073498 0.000000 3 H 1.070673 1.812072 0.000000 4 C 1.375919 2.124639 2.124131 0.000000 5 H 2.124384 2.442822 3.042459 1.073523 0.000000 6 H 2.123906 3.042903 2.445717 1.070676 1.811993 7 C 3.163153 3.954905 3.439521 2.843024 3.498730 8 H 3.979505 4.875648 4.085958 3.532236 4.221522 9 C 2.847848 3.503784 2.906221 3.162272 3.955385 10 H 3.538212 4.229034 3.282233 3.978262 4.875593 11 C 2.957221 3.605834 3.604185 2.209634 2.481011 12 H 2.917486 3.251067 3.765747 2.385259 2.360294 13 C 2.216957 2.489359 2.479546 2.961255 3.612592 14 H 2.389974 2.364542 3.029149 2.922644 3.259986 15 C 2.894212 2.872390 2.805123 4.016565 4.693790 16 N 3.738939 3.567876 3.474024 4.984572 5.659631 17 C 4.010562 4.684123 4.651380 2.885031 2.858671 18 N 4.978083 5.649030 5.599796 3.729709 3.552642 6 7 8 9 10 6 H 0.000000 7 C 2.899942 0.000000 8 H 3.274051 1.072217 0.000000 9 C 3.435434 1.385440 2.122863 0.000000 10 H 4.080292 2.122813 2.422903 1.072221 0.000000 11 C 2.474320 1.377821 2.116625 2.404993 3.357834 12 H 3.027020 2.133392 3.050549 2.719847 3.779363 13 C 3.605133 2.404614 3.357646 1.377498 2.116563 14 H 3.768885 2.719605 3.779112 2.133342 3.050620 15 C 4.653365 3.706999 4.541278 2.434797 2.637799 16 N 5.601964 4.799420 5.570229 3.477019 3.447629 17 C 2.799608 2.433934 2.636952 3.706138 4.540247 18 N 3.468901 3.475982 3.446424 4.798452 5.569024 11 12 13 14 15 11 C 0.000000 12 H 1.070314 0.000000 13 C 2.804260 2.627566 0.000000 14 H 2.628057 2.053972 1.070266 0.000000 15 C 4.225560 4.002412 1.428130 2.106330 0.000000 16 N 5.362053 5.121204 2.568775 3.162705 1.140757 17 C 1.426897 2.105260 4.224540 4.001772 5.639012 18 N 2.567499 3.161531 5.361090 5.120574 6.770878 16 17 18 16 N 0.000000 17 C 6.770818 0.000000 18 N 7.899097 1.140715 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.684326 1.636672 0.295931 2 1 0 -1.214722 2.133763 -0.493992 3 1 0 -1.221454 1.536018 1.216639 4 6 0 0.691582 1.631626 0.298443 5 1 0 1.228085 2.127328 -0.488257 6 1 0 1.224241 1.526624 1.221263 7 6 0 0.691700 -1.208833 0.419178 8 1 0 1.210526 -1.747226 1.187684 9 6 0 -0.693740 -1.208477 0.419527 10 1 0 -1.212376 -1.746085 1.188717 11 6 0 1.401297 -0.345550 -0.386803 12 1 0 1.026014 -0.061479 -1.348073 13 6 0 -1.402963 -0.346174 -0.387280 14 1 0 -1.027958 -0.062917 -1.348845 15 6 0 -2.820840 -0.235795 -0.256914 16 7 0 -3.950808 -0.128984 -0.142493 17 6 0 2.818171 -0.237065 -0.257449 18 7 0 3.948289 -0.131652 -0.143638 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4650907 0.6914967 0.6069576 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 442.6596471552 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.043202443 A.U. after 11 cycles Convg = 0.9909D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046127 0.000127733 -0.000115075 2 1 -0.000053453 -0.000078302 0.000076156 3 1 -0.000005289 -0.000039409 0.000068237 4 6 0.000366276 -0.000070040 -0.000355283 5 1 -0.000049537 0.000026376 -0.000002479 6 1 0.000069375 0.000036170 -0.000037290 7 6 0.000027513 0.000246482 -0.000046070 8 1 0.000003234 -0.000011829 0.000032894 9 6 0.000193407 -0.000039863 -0.000088499 10 1 0.000006436 0.000001107 0.000053106 11 6 -0.000245775 -0.000723489 0.000554378 12 1 -0.000027413 0.000049991 -0.000141213 13 6 -0.000084562 -0.000497552 0.000205669 14 1 0.000061746 0.000002736 -0.000238660 15 6 -0.000068956 0.000266105 0.000030202 16 7 0.000002754 0.000024490 0.000002857 17 6 -0.000240669 0.000614810 0.000007986 18 7 -0.000001214 0.000064484 -0.000006916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723489 RMS 0.000203336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000718469 RMS 0.000091408 Search for a saddle point. Step number 18 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05425 0.00016 0.00713 0.00834 0.01111 Eigenvalues --- 0.01258 0.01436 0.01773 0.01949 0.02200 Eigenvalues --- 0.02232 0.02670 0.02920 0.03727 0.03841 Eigenvalues --- 0.06002 0.06346 0.08490 0.08514 0.08981 Eigenvalues --- 0.09128 0.10534 0.10896 0.12323 0.12614 Eigenvalues --- 0.13045 0.13758 0.14301 0.15795 0.15914 Eigenvalues --- 0.16162 0.17673 0.23268 0.29377 0.29899 Eigenvalues --- 0.32019 0.32978 0.33760 0.34941 0.38640 Eigenvalues --- 0.40008 0.40229 0.41445 0.50156 0.50836 Eigenvalues --- 0.53395 1.32324 1.32488 Eigenvectors required to have negative eigenvalues: R4 R10 R7 R6 R13 1 0.43261 0.39479 0.24755 0.22421 0.21475 R12 D5 D28 D43 D38 1 0.19105 -0.18897 0.18728 -0.18617 -0.17834 RFO step: Lambda0=2.829084499D-06 Lambda=-9.70595333D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01634883 RMS(Int)= 0.00023986 Iteration 2 RMS(Cart)= 0.00024832 RMS(Int)= 0.00009408 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02862 0.00001 0.00000 -0.00047 -0.00041 2.02821 R2 2.02328 -0.00001 0.00000 -0.00079 -0.00077 2.02251 R3 2.60011 0.00007 0.00000 0.00221 0.00220 2.60231 R4 4.18944 0.00010 0.00000 -0.00383 -0.00396 4.18548 R5 4.51640 -0.00007 0.00000 0.00044 0.00042 4.51682 R6 4.70421 -0.00004 0.00000 -0.00985 -0.00986 4.69435 R7 4.68566 0.00002 0.00000 0.01246 0.01257 4.69824 R8 2.02867 -0.00004 0.00000 -0.00016 -0.00006 2.02861 R9 2.02328 -0.00002 0.00000 -0.00083 -0.00076 2.02252 R10 4.17560 0.00025 0.00000 -0.01098 -0.01120 4.16441 R11 4.50749 0.00004 0.00000 -0.01647 -0.01653 4.49096 R12 4.68843 0.00009 0.00000 0.00347 0.00346 4.69189 R13 4.67579 0.00014 0.00000 -0.01979 -0.01969 4.65610 R14 2.02620 -0.00001 0.00000 -0.00030 -0.00030 2.02590 R15 2.61810 0.00018 0.00000 -0.00045 -0.00044 2.61766 R16 2.60370 -0.00014 0.00000 0.00073 0.00076 2.60446 R17 2.02620 -0.00002 0.00000 -0.00006 -0.00006 2.02614 R18 2.60309 -0.00007 0.00000 0.00214 0.00212 2.60521 R19 2.02260 -0.00009 0.00000 -0.00090 -0.00077 2.02183 R20 2.69644 0.00072 0.00000 0.00949 0.00949 2.70593 R21 2.02251 -0.00008 0.00000 -0.00060 -0.00056 2.02195 R22 2.69877 -0.00030 0.00000 -0.00650 -0.00650 2.69228 R23 2.15572 -0.00002 0.00000 -0.00010 -0.00010 2.15562 R24 2.15564 0.00006 0.00000 0.00015 0.00015 2.15579 A1 2.01356 -0.00007 0.00000 -0.00001 -0.00005 2.01351 A2 2.09107 0.00008 0.00000 -0.00048 -0.00046 2.09061 A3 1.32003 -0.00006 0.00000 0.00669 0.00677 1.32680 A4 2.09411 0.00002 0.00000 -0.00115 -0.00109 2.09302 A5 2.04072 -0.00006 0.00000 0.01170 0.01167 2.05239 A6 1.89804 0.00002 0.00000 -0.00157 -0.00183 1.89621 A7 1.71371 0.00005 0.00000 -0.01308 -0.01322 1.70049 A8 2.09062 0.00011 0.00000 -0.00286 -0.00287 2.08774 A9 2.09373 0.00003 0.00000 0.00013 0.00018 2.09392 A10 1.90065 0.00000 0.00000 0.00455 0.00425 1.90490 A11 1.71282 0.00004 0.00000 0.01787 0.01773 1.73055 A12 2.01338 -0.00011 0.00000 -0.00024 -0.00027 2.01312 A13 1.32001 -0.00004 0.00000 -0.00672 -0.00654 1.31347 A14 2.04384 -0.00008 0.00000 -0.00740 -0.00753 2.03631 A15 2.07582 -0.00001 0.00000 -0.00077 -0.00075 2.07507 A16 2.07679 0.00001 0.00000 0.00016 0.00019 2.07698 A17 2.11180 0.00001 0.00000 0.00057 0.00051 2.11231 A18 2.07574 -0.00004 0.00000 -0.00167 -0.00163 2.07411 A19 2.11166 0.00009 0.00000 0.00292 0.00281 2.11447 A20 2.07716 -0.00005 0.00000 -0.00192 -0.00186 2.07530 A21 1.78627 -0.00002 0.00000 0.00622 0.00614 1.79242 A22 1.79547 0.00005 0.00000 0.00233 0.00233 1.79781 A23 0.74869 -0.00006 0.00000 0.00110 0.00111 0.74980 A24 2.22997 -0.00004 0.00000 0.00361 0.00324 2.23321 A25 1.23900 -0.00006 0.00000 -0.01552 -0.01536 1.22364 A26 1.56805 0.00003 0.00000 0.01414 0.01421 1.58226 A27 1.62788 0.00001 0.00000 0.01873 0.01877 1.64665 A28 1.93669 -0.00011 0.00000 -0.00484 -0.00509 1.93160 A29 1.52539 0.00005 0.00000 -0.00992 -0.00984 1.51555 A30 2.10724 0.00004 0.00000 0.00105 0.00115 2.10840 A31 2.10134 0.00000 0.00000 -0.00122 -0.00125 2.10009 A32 1.99260 -0.00003 0.00000 -0.00227 -0.00235 1.99025 A33 1.78492 -0.00003 0.00000 -0.00638 -0.00643 1.77849 A34 1.79730 0.00000 0.00000 0.00228 0.00227 1.79957 A35 0.74657 -0.00002 0.00000 -0.00044 -0.00045 0.74612 A36 2.22660 -0.00002 0.00000 -0.00367 -0.00391 2.22269 A37 1.23590 -0.00007 0.00000 0.01121 0.01130 1.24721 A38 1.57279 -0.00002 0.00000 -0.00822 -0.00815 1.56463 A39 1.62945 0.00001 0.00000 -0.01627 -0.01620 1.61326 A40 1.93330 -0.00008 0.00000 0.00332 0.00315 1.93645 A41 1.52574 -0.00001 0.00000 0.01224 0.01227 1.53801 A42 2.10772 0.00002 0.00000 0.00022 0.00027 2.10799 A43 2.10143 0.00005 0.00000 0.00111 0.00114 2.10257 A44 1.99262 -0.00004 0.00000 -0.00035 -0.00042 1.99220 A45 3.12316 -0.00001 0.00000 -0.00005 -0.00005 3.12311 A46 3.12308 -0.00001 0.00000 -0.00026 -0.00026 3.12282 A47 3.13742 -0.00002 0.00000 -0.00107 -0.00107 3.13635 A48 3.14579 0.00003 0.00000 0.00046 0.00046 3.14625 D1 0.00302 -0.00001 0.00000 -0.02074 -0.02075 -0.01773 D2 2.69245 0.00005 0.00000 -0.02821 -0.02813 2.66432 D3 -1.79664 0.00002 0.00000 -0.03170 -0.03161 -1.82825 D4 -1.35926 0.00001 0.00000 -0.02284 -0.02288 -1.38214 D5 -2.68899 -0.00006 0.00000 -0.01665 -0.01674 -2.70574 D6 0.00044 0.00000 0.00000 -0.02412 -0.02412 -0.02369 D7 1.79453 -0.00003 0.00000 -0.02761 -0.02760 1.76693 D8 2.23191 -0.00005 0.00000 -0.01875 -0.01888 2.21304 D9 1.80345 -0.00004 0.00000 -0.02629 -0.02641 1.77704 D10 -1.79030 0.00002 0.00000 -0.03376 -0.03379 -1.82409 D11 0.00380 -0.00001 0.00000 -0.03725 -0.03727 -0.03347 D12 0.44117 -0.00003 0.00000 -0.02839 -0.02854 0.41263 D13 1.36583 -0.00005 0.00000 -0.02031 -0.02031 1.34551 D14 -2.22793 0.00002 0.00000 -0.02778 -0.02769 -2.25562 D15 -0.43383 -0.00002 0.00000 -0.03126 -0.03117 -0.46500 D16 0.00355 -0.00003 0.00000 -0.02241 -0.02244 -0.01890 D17 0.88425 -0.00006 0.00000 0.02960 0.02955 0.91380 D18 3.07574 -0.00002 0.00000 0.02902 0.02898 3.10471 D19 -0.89113 0.00004 0.00000 0.03530 0.03525 -0.85588 D20 -3.08232 0.00002 0.00000 0.03293 0.03291 -3.04941 D21 0.00071 -0.00001 0.00000 -0.00009 -0.00010 0.00061 D22 2.93409 0.00001 0.00000 -0.00399 -0.00406 2.93002 D23 -2.93187 -0.00002 0.00000 0.00011 0.00018 -2.93168 D24 0.00151 -0.00001 0.00000 -0.00379 -0.00378 -0.00227 D25 -1.90319 -0.00005 0.00000 -0.00574 -0.00572 -1.90891 D26 -1.96682 -0.00001 0.00000 -0.02445 -0.02439 -1.99121 D27 -1.48031 -0.00006 0.00000 0.00174 0.00162 -1.47869 D28 2.76429 0.00005 0.00000 -0.00575 -0.00577 2.75852 D29 0.07130 0.00000 0.00000 0.00114 0.00111 0.07241 D30 1.02927 -0.00004 0.00000 -0.00605 -0.00611 1.02316 D31 0.96564 0.00000 0.00000 -0.02476 -0.02478 0.94087 D32 1.45215 -0.00005 0.00000 0.00143 0.00123 1.45338 D33 -0.58643 0.00006 0.00000 -0.00606 -0.00616 -0.59259 D34 3.00376 0.00001 0.00000 0.00083 0.00071 3.00448 D35 -1.02722 0.00002 0.00000 -0.00032 -0.00027 -1.02749 D36 -0.96058 0.00002 0.00000 -0.01513 -0.01506 -0.97564 D37 -1.45011 0.00001 0.00000 0.00567 0.00580 -1.44431 D38 0.58560 -0.00008 0.00000 -0.00152 -0.00144 0.58416 D39 -3.00306 0.00001 0.00000 0.00095 0.00102 -3.00204 D40 1.90599 0.00003 0.00000 -0.00419 -0.00421 1.90178 D41 1.97263 0.00003 0.00000 -0.01900 -0.01900 1.95363 D42 1.48310 0.00002 0.00000 0.00180 0.00186 1.48496 D43 -2.76438 -0.00006 0.00000 -0.00539 -0.00538 -2.76976 D44 -0.06985 0.00003 0.00000 -0.00293 -0.00292 -0.07277 Item Value Threshold Converged? Maximum Force 0.000718 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.066354 0.001800 NO RMS Displacement 0.016333 0.001200 NO Predicted change in Energy=-3.514987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.718309 1.977584 -1.601700 2 1 0 2.702004 1.688890 -1.283997 3 1 0 1.265655 1.337735 -2.330515 4 6 0 1.327955 3.294780 -1.506953 5 1 0 2.005782 4.021070 -1.100211 6 1 0 0.588345 3.682740 -2.176242 7 6 0 -0.954447 2.499342 -0.007293 8 1 0 -1.954133 2.743548 -0.307791 9 6 0 -0.538986 1.179601 -0.074186 10 1 0 -1.228574 0.437517 -0.425421 11 6 0 -0.050368 3.519181 0.197805 12 1 0 0.813088 3.370644 0.811876 13 6 0 0.791245 0.843086 0.059348 14 1 0 1.436393 1.405163 0.701754 15 6 0 1.226030 -0.492476 -0.179358 16 7 0 1.582865 -1.555392 -0.389329 17 6 0 -0.466822 4.885548 0.097835 18 7 0 -0.788296 5.975629 -0.001105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073283 0.000000 3 H 1.070268 1.811521 0.000000 4 C 1.377083 2.125230 2.124185 0.000000 5 H 2.123668 2.440812 3.043308 1.073492 0.000000 6 H 2.124729 3.039588 2.445731 1.070273 1.811474 7 C 3.155628 3.956821 3.416949 2.844478 3.503296 8 H 3.968341 4.872873 4.053980 3.537506 4.235673 9 C 2.839975 3.496718 2.893571 3.164217 3.950002 10 H 3.526975 4.213375 3.265111 3.983654 4.874243 11 C 2.956850 3.622328 3.589293 2.203709 2.482840 12 H 2.930083 3.284659 3.769901 2.376512 2.345560 13 C 2.214862 2.484142 2.486199 2.958405 3.594337 14 H 2.390197 2.371809 3.037820 2.908744 3.227111 15 C 2.892506 2.856061 2.824662 4.014499 4.672053 16 N 3.737661 3.546586 3.498430 4.983797 5.637477 17 C 4.014907 4.708455 4.635228 2.885674 2.880349 18 N 4.982904 5.674869 5.581660 3.732700 3.582626 6 7 8 9 10 6 H 0.000000 7 C 2.912898 0.000000 8 H 3.292018 1.072058 0.000000 9 C 3.457633 1.385207 2.122061 0.000000 10 H 4.110722 2.121579 2.420341 1.072187 0.000000 11 C 2.463901 1.378222 2.116968 2.405486 3.357563 12 H 3.012766 2.134100 3.050314 2.722844 3.781867 13 C 3.619761 2.407294 3.359114 1.378618 2.116401 14 H 3.766882 2.723249 3.782343 2.134264 3.051050 15 C 4.671897 3.706083 4.538918 2.433553 2.636382 16 N 5.623181 4.798413 5.567575 3.475881 3.446328 17 C 2.780567 2.437789 2.639090 3.710640 4.543022 18 N 3.447275 3.480261 3.449577 4.803060 5.571766 11 12 13 14 15 11 C 0.000000 12 H 1.069907 0.000000 13 C 2.808731 2.637295 0.000000 14 H 2.633153 2.064885 1.069968 0.000000 15 C 4.226681 4.009584 1.424691 2.102771 0.000000 16 N 5.363159 5.128478 2.565282 3.158608 1.140706 17 C 1.431918 2.107832 4.233877 4.012484 5.644974 18 N 2.572594 3.164066 5.370438 5.131511 6.776848 16 17 18 16 N 0.000000 17 C 6.776744 0.000000 18 N 7.905024 1.140794 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.685590 1.629798 0.313716 2 1 0 -1.239369 2.134366 -0.454839 3 1 0 -1.195849 1.517212 1.247758 4 6 0 0.691053 1.632898 0.279057 5 1 0 1.200377 2.126813 -0.526561 6 1 0 1.249001 1.544606 1.188113 7 6 0 0.690235 -1.208234 0.416992 8 1 0 1.207257 -1.747147 1.186128 9 6 0 -0.694971 -1.208349 0.415175 10 1 0 -1.213083 -1.747226 1.183781 11 6 0 1.401606 -0.343920 -0.387002 12 1 0 1.032011 -0.062673 -1.350849 13 6 0 -1.407124 -0.343201 -0.387911 14 1 0 -1.032850 -0.053340 -1.347458 15 6 0 -2.821679 -0.235088 -0.257180 16 7 0 -3.951685 -0.129301 -0.142700 17 6 0 2.823294 -0.237098 -0.253653 18 7 0 3.953337 -0.132619 -0.137476 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4745603 0.6904514 0.6062660 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 442.5935963453 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.043150408 A.U. after 12 cycles Convg = 0.9702D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045780 0.000049360 0.000765775 2 1 -0.000014152 -0.000178074 0.000329947 3 1 -0.000034383 -0.000264606 -0.000235704 4 6 -0.000006242 0.000039139 -0.000147926 5 1 0.000074101 0.000203808 -0.000282351 6 1 -0.000182962 0.000031630 -0.000239357 7 6 0.000178175 -0.000674402 -0.000021126 8 1 -0.000099073 0.000028641 0.000061240 9 6 -0.000139081 0.000372630 -0.000312592 10 1 -0.000088654 -0.000127414 0.000220953 11 6 -0.000388653 0.002459051 -0.000016061 12 1 0.000008717 -0.000150974 0.000397129 13 6 -0.000729919 0.002761696 -0.000360340 14 1 0.000038055 0.000242261 0.000208600 15 6 0.000570051 -0.001933889 -0.000489099 16 7 0.000033071 -0.000172704 -0.000013216 17 6 0.000777088 -0.002416049 0.000107228 18 7 0.000049642 -0.000270103 0.000026899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002761696 RMS 0.000714489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002812973 RMS 0.000363697 Search for a saddle point. Step number 19 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05435 0.00076 0.00821 0.00978 0.01097 Eigenvalues --- 0.01254 0.01484 0.01778 0.01924 0.02196 Eigenvalues --- 0.02244 0.02635 0.02924 0.03713 0.03852 Eigenvalues --- 0.06006 0.06361 0.08478 0.08522 0.08977 Eigenvalues --- 0.09228 0.10544 0.10907 0.12328 0.12614 Eigenvalues --- 0.13063 0.13764 0.14285 0.15787 0.15916 Eigenvalues --- 0.16161 0.17773 0.23919 0.29384 0.29901 Eigenvalues --- 0.32031 0.32998 0.33789 0.34974 0.38885 Eigenvalues --- 0.40029 0.40231 0.41450 0.50182 0.50863 Eigenvalues --- 0.53399 1.32328 1.32489 Eigenvectors required to have negative eigenvalues: R4 R10 R13 R7 R6 1 0.42046 0.40944 0.23690 0.23298 0.21599 R12 D28 D43 D5 D38 1 0.20274 0.19021 -0.18216 -0.17968 -0.17812 RFO step: Lambda0=2.876118450D-06 Lambda=-1.07640541D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01583834 RMS(Int)= 0.00022449 Iteration 2 RMS(Cart)= 0.00024121 RMS(Int)= 0.00008497 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00012 0.00000 0.00039 0.00046 2.02867 R2 2.02251 0.00034 0.00000 0.00075 0.00076 2.02327 R3 2.60231 -0.00011 0.00000 -0.00117 -0.00119 2.60112 R4 4.18548 -0.00028 0.00000 -0.00353 -0.00367 4.18182 R5 4.51682 -0.00014 0.00000 -0.00789 -0.00791 4.50891 R6 4.69435 -0.00015 0.00000 0.00289 0.00288 4.69722 R7 4.69824 -0.00016 0.00000 -0.01683 -0.01672 4.68151 R8 2.02861 0.00003 0.00000 -0.00008 0.00000 2.02861 R9 2.02252 0.00014 0.00000 0.00072 0.00078 2.02330 R10 4.16441 -0.00010 0.00000 0.01292 0.01273 4.17713 R11 4.49096 0.00011 0.00000 0.01692 0.01688 4.50783 R12 4.69189 0.00008 0.00000 -0.00051 -0.00051 4.69138 R13 4.65610 0.00024 0.00000 0.02344 0.02353 4.67963 R14 2.02590 0.00008 0.00000 0.00025 0.00025 2.02614 R15 2.61766 -0.00074 0.00000 -0.00017 -0.00015 2.61751 R16 2.60446 0.00016 0.00000 -0.00052 -0.00049 2.60397 R17 2.02614 0.00007 0.00000 0.00003 0.00003 2.02617 R18 2.60521 -0.00022 0.00000 -0.00130 -0.00131 2.60390 R19 2.02183 0.00011 0.00000 0.00045 0.00055 2.02238 R20 2.70593 -0.00281 0.00000 -0.00695 -0.00695 2.69899 R21 2.02195 0.00035 0.00000 0.00044 0.00047 2.02242 R22 2.69228 0.00224 0.00000 0.00499 0.00499 2.69727 R23 2.15562 0.00017 0.00000 0.00006 0.00006 2.15568 R24 2.15579 -0.00027 0.00000 -0.00010 -0.00010 2.15569 A1 2.01351 0.00000 0.00000 -0.00019 -0.00022 2.01329 A2 2.09061 -0.00001 0.00000 -0.00033 -0.00030 2.09032 A3 1.32680 0.00003 0.00000 -0.00742 -0.00734 1.31946 A4 2.09302 0.00002 0.00000 0.00088 0.00091 2.09393 A5 2.05239 0.00008 0.00000 -0.00939 -0.00943 2.04296 A6 1.89621 -0.00001 0.00000 0.00340 0.00314 1.89935 A7 1.70049 -0.00012 0.00000 0.01401 0.01388 1.71438 A8 2.08774 0.00008 0.00000 0.00246 0.00245 2.09020 A9 2.09392 -0.00002 0.00000 -0.00016 -0.00011 2.09380 A10 1.90490 -0.00026 0.00000 -0.00479 -0.00507 1.89982 A11 1.73055 -0.00030 0.00000 -0.01749 -0.01761 1.71294 A12 2.01312 -0.00004 0.00000 0.00005 0.00003 2.01314 A13 1.31347 0.00013 0.00000 0.00642 0.00657 1.32003 A14 2.03631 0.00018 0.00000 0.00862 0.00852 2.04482 A15 2.07507 0.00002 0.00000 0.00079 0.00081 2.07588 A16 2.07698 -0.00001 0.00000 -0.00004 -0.00001 2.07697 A17 2.11231 0.00000 0.00000 -0.00042 -0.00049 2.11183 A18 2.07411 0.00016 0.00000 0.00163 0.00167 2.07578 A19 2.11447 -0.00024 0.00000 -0.00229 -0.00240 2.11207 A20 2.07530 0.00011 0.00000 0.00152 0.00157 2.07687 A21 1.79242 0.00014 0.00000 -0.00619 -0.00626 1.78616 A22 1.79781 -0.00006 0.00000 -0.00084 -0.00084 1.79697 A23 0.74980 0.00000 0.00000 -0.00174 -0.00174 0.74806 A24 2.23321 0.00015 0.00000 -0.00345 -0.00379 2.22942 A25 1.22364 0.00015 0.00000 0.01408 0.01422 1.23786 A26 1.58226 -0.00009 0.00000 -0.01214 -0.01207 1.57020 A27 1.64665 0.00007 0.00000 -0.01796 -0.01791 1.62874 A28 1.93160 0.00011 0.00000 0.00417 0.00396 1.93555 A29 1.51555 -0.00005 0.00000 0.01083 0.01089 1.52643 A30 2.10840 -0.00006 0.00000 -0.00068 -0.00059 2.10781 A31 2.10009 -0.00010 0.00000 0.00095 0.00094 2.10103 A32 1.99025 0.00010 0.00000 0.00180 0.00172 1.99197 A33 1.77849 0.00026 0.00000 0.00760 0.00755 1.78604 A34 1.79957 -0.00006 0.00000 -0.00248 -0.00249 1.79709 A35 0.74612 0.00011 0.00000 0.00134 0.00133 0.74745 A36 2.22269 0.00030 0.00000 0.00595 0.00571 2.22841 A37 1.24721 0.00002 0.00000 -0.01214 -0.01205 1.23515 A38 1.56463 -0.00007 0.00000 0.00746 0.00753 1.57216 A39 1.61326 0.00016 0.00000 0.01722 0.01729 1.63055 A40 1.93645 0.00009 0.00000 -0.00297 -0.00312 1.93333 A41 1.53801 -0.00013 0.00000 -0.01276 -0.01274 1.52527 A42 2.10799 -0.00007 0.00000 -0.00053 -0.00049 2.10750 A43 2.10257 -0.00019 0.00000 -0.00106 -0.00104 2.10153 A44 1.99220 0.00019 0.00000 0.00031 0.00025 1.99245 A45 3.12311 0.00005 0.00000 -0.00007 -0.00007 3.12304 A46 3.12282 0.00002 0.00000 0.00028 0.00028 3.12310 A47 3.13635 0.00003 0.00000 0.00083 0.00083 3.13718 A48 3.14625 -0.00005 0.00000 -0.00018 -0.00018 3.14606 D1 -0.01773 0.00007 0.00000 0.01962 0.01961 0.00188 D2 2.66432 0.00011 0.00000 0.02539 0.02546 2.68978 D3 -1.82825 0.00011 0.00000 0.03005 0.03012 -1.79812 D4 -1.38214 0.00008 0.00000 0.02169 0.02166 -1.36049 D5 -2.70574 0.00005 0.00000 0.01878 0.01869 -2.68705 D6 -0.02369 0.00010 0.00000 0.02454 0.02454 0.00085 D7 1.76693 0.00009 0.00000 0.02921 0.02920 1.79613 D8 2.21304 0.00006 0.00000 0.02085 0.02074 2.23377 D9 1.77704 0.00009 0.00000 0.02579 0.02569 1.80273 D10 -1.82409 0.00014 0.00000 0.03155 0.03154 -1.79256 D11 -0.03347 0.00013 0.00000 0.03622 0.03620 0.00273 D12 0.41263 0.00010 0.00000 0.02785 0.02773 0.44036 D13 1.34551 0.00004 0.00000 0.01888 0.01887 1.36438 D14 -2.25562 0.00008 0.00000 0.02464 0.02472 -2.23090 D15 -0.46500 0.00007 0.00000 0.02931 0.02938 -0.43562 D16 -0.01890 0.00004 0.00000 0.02094 0.02091 0.00202 D17 0.91380 0.00010 0.00000 -0.02934 -0.02939 0.88441 D18 3.10471 -0.00003 0.00000 -0.02826 -0.02830 3.07641 D19 -0.85588 -0.00011 0.00000 -0.03366 -0.03368 -0.88955 D20 -3.04941 -0.00003 0.00000 -0.03160 -0.03159 -3.08100 D21 0.00061 -0.00003 0.00000 -0.00041 -0.00042 0.00020 D22 2.93002 0.00011 0.00000 0.00445 0.00439 2.93442 D23 -2.93168 -0.00011 0.00000 -0.00220 -0.00214 -2.93382 D24 -0.00227 0.00003 0.00000 0.00266 0.00267 0.00040 D25 -1.90891 0.00001 0.00000 0.00311 0.00313 -1.90578 D26 -1.99121 0.00009 0.00000 0.02081 0.02085 -1.97035 D27 -1.47869 0.00000 0.00000 -0.00417 -0.00426 -1.48295 D28 2.75852 -0.00016 0.00000 0.00372 0.00371 2.76223 D29 0.07241 -0.00002 0.00000 -0.00203 -0.00205 0.07035 D30 1.02316 0.00009 0.00000 0.00500 0.00495 1.02811 D31 0.94087 0.00017 0.00000 0.02270 0.02268 0.96354 D32 1.45338 0.00008 0.00000 -0.00228 -0.00244 1.45094 D33 -0.59259 -0.00008 0.00000 0.00561 0.00553 -0.58706 D34 3.00448 0.00006 0.00000 -0.00014 -0.00023 3.00425 D35 -1.02749 -0.00009 0.00000 0.00081 0.00084 -1.02665 D36 -0.97564 -0.00012 0.00000 0.01594 0.01602 -0.95962 D37 -1.44431 -0.00017 0.00000 -0.00584 -0.00573 -1.45004 D38 0.58416 0.00003 0.00000 0.00218 0.00224 0.58639 D39 -3.00204 -0.00011 0.00000 -0.00111 -0.00105 -3.00309 D40 1.90178 0.00006 0.00000 0.00569 0.00567 1.90745 D41 1.95363 0.00003 0.00000 0.02082 0.02084 1.97447 D42 1.48496 -0.00002 0.00000 -0.00096 -0.00091 1.48405 D43 -2.76976 0.00018 0.00000 0.00706 0.00706 -2.76270 D44 -0.07277 0.00004 0.00000 0.00377 0.00378 -0.06899 Item Value Threshold Converged? Maximum Force 0.002813 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.066096 0.001800 NO RMS Displacement 0.015854 0.001200 NO Predicted change in Energy=-5.350195D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.730609 1.980203 -1.591872 2 1 0 2.713227 1.711359 -1.253283 3 1 0 1.300631 1.322922 -2.319496 4 6 0 1.318386 3.291564 -1.520978 5 1 0 1.982479 4.038421 -1.129090 6 1 0 0.567440 3.653176 -2.193050 7 6 0 -0.954896 2.502530 -0.005631 8 1 0 -1.954831 2.750950 -0.302291 9 6 0 -0.542879 1.182069 -0.077781 10 1 0 -1.234192 0.441408 -0.428681 11 6 0 -0.047657 3.518707 0.201924 12 1 0 0.818840 3.363208 0.810471 13 6 0 0.786390 0.844803 0.056262 14 1 0 1.430026 1.403257 0.703742 15 6 0 1.220364 -0.493057 -0.186786 16 7 0 1.575424 -1.555952 -0.400009 17 6 0 -0.457761 4.883558 0.107739 18 7 0 -0.775556 5.975063 0.013327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073525 0.000000 3 H 1.070671 1.811938 0.000000 4 C 1.376452 2.124686 2.124499 0.000000 5 H 2.124586 2.442260 3.042354 1.073494 0.000000 6 H 2.124433 3.042732 2.446149 1.070684 1.811838 7 C 3.162424 3.954455 3.439891 2.843707 3.499899 8 H 3.979892 4.876054 4.087348 3.534319 4.224167 9 C 2.845740 3.502024 2.905796 3.161818 3.954924 10 H 3.537082 4.227867 3.282921 3.978964 4.876068 11 C 2.957521 3.606468 3.605123 2.210443 2.482569 12 H 2.918095 3.252136 3.767172 2.385443 2.360480 13 C 2.212923 2.485664 2.477350 2.959281 3.610385 14 H 2.386014 2.360398 3.027071 2.920196 3.257079 15 C 2.889920 2.868014 2.802262 4.014105 4.690741 16 N 3.734838 3.563424 3.471002 4.982073 5.656347 17 C 4.013367 4.687259 4.654196 2.888229 2.863350 18 N 4.981609 5.652882 5.603127 3.733611 3.558434 6 7 8 9 10 6 H 0.000000 7 C 2.902809 0.000000 8 H 3.278846 1.072189 0.000000 9 C 3.437083 1.385129 2.122594 0.000000 10 H 4.083421 2.122545 2.422660 1.072205 0.000000 11 C 2.476353 1.377962 2.116836 2.404861 3.357871 12 H 3.027940 2.133759 3.050631 2.720411 3.779861 13 C 3.604761 2.404987 3.358013 1.377923 2.116754 14 H 3.767970 2.720196 3.779635 2.133555 3.050507 15 C 4.652167 3.706496 4.540792 2.434534 2.637534 16 N 5.600540 4.798888 5.569709 3.476750 3.447348 17 C 2.803303 2.435014 2.637680 3.707113 4.541287 18 N 3.473168 3.477213 3.447493 4.799504 5.570194 11 12 13 14 15 11 C 0.000000 12 H 1.070199 0.000000 13 C 2.804748 2.629115 0.000000 14 H 2.628782 2.055808 1.070219 0.000000 15 C 4.225307 4.003314 1.427332 2.105470 0.000000 16 N 5.361798 5.122091 2.567953 3.161696 1.140735 17 C 1.428242 2.105946 4.226358 4.003930 5.640110 18 N 2.568870 3.162171 5.362936 5.122761 6.772025 16 17 18 16 N 0.000000 17 C 6.771923 0.000000 18 N 7.900262 1.140741 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.687526 1.634208 0.295945 2 1 0 -1.218515 2.131122 -0.493728 3 1 0 -1.224132 1.534082 1.217012 4 6 0 0.688924 1.632459 0.298297 5 1 0 1.223740 2.129523 -0.488653 6 1 0 1.222010 1.530180 1.221184 7 6 0 0.692243 -1.208701 0.418578 8 1 0 1.211103 -1.748460 1.186063 9 6 0 -0.692886 -1.208886 0.418541 10 1 0 -1.211557 -1.748670 1.186159 11 6 0 1.401829 -0.344552 -0.386725 12 1 0 1.027529 -0.060142 -1.348150 13 6 0 -1.402919 -0.345393 -0.387005 14 1 0 -1.028279 -0.060909 -1.348297 15 6 0 -2.820086 -0.236211 -0.256646 16 7 0 -3.950097 -0.130055 -0.142260 17 6 0 2.820024 -0.236257 -0.256841 18 7 0 3.950166 -0.130907 -0.142947 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4673626 0.6913206 0.6068338 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 442.6522619134 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.043203968 A.U. after 12 cycles Convg = 0.9253D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004431 0.000033875 -0.000019052 2 1 -0.000035393 -0.000060738 0.000001109 3 1 -0.000004198 -0.000011937 0.000022340 4 6 0.000098620 -0.000019677 -0.000047985 5 1 -0.000038892 0.000046063 0.000013431 6 1 0.000021330 0.000004580 -0.000005590 7 6 0.000011705 -0.000014246 0.000027164 8 1 0.000002596 0.000005620 0.000006403 9 6 0.000006931 -0.000017899 -0.000029402 10 1 0.000003783 -0.000000088 0.000003654 11 6 -0.000149153 0.000279071 0.000056227 12 1 0.000001546 -0.000008982 -0.000031451 13 6 -0.000082661 0.000350111 0.000068883 14 1 -0.000000635 -0.000008423 -0.000034910 15 6 0.000083992 -0.000292354 -0.000038349 16 7 0.000009071 -0.000029321 -0.000006637 17 6 0.000062061 -0.000238949 0.000015032 18 7 0.000004865 -0.000016703 -0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350111 RMS 0.000088459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000337468 RMS 0.000042551 Search for a saddle point. Step number 20 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05241 -0.00215 0.00628 0.00821 0.01025 Eigenvalues --- 0.01274 0.01539 0.01776 0.01889 0.02183 Eigenvalues --- 0.02252 0.02476 0.02915 0.03716 0.03848 Eigenvalues --- 0.05999 0.06412 0.08493 0.08516 0.09102 Eigenvalues --- 0.09286 0.10540 0.10892 0.12329 0.12608 Eigenvalues --- 0.13082 0.13760 0.14156 0.15783 0.15944 Eigenvalues --- 0.16184 0.17927 0.25174 0.29379 0.29902 Eigenvalues --- 0.32035 0.33027 0.33772 0.34986 0.39204 Eigenvalues --- 0.40047 0.40231 0.41447 0.50175 0.50855 Eigenvalues --- 0.53421 1.32333 1.32490 Eigenvectors required to have negative eigenvalues: R4 R10 R13 R7 R6 1 0.42077 0.40889 0.23219 0.22283 0.21854 R12 D38 D5 D28 D2 1 0.20788 -0.18951 -0.18099 0.18025 0.17894 RFO step: Lambda0=4.276516463D-08 Lambda=-2.15164978D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.04518650 RMS(Int)= 0.00183682 Iteration 2 RMS(Cart)= 0.00167690 RMS(Int)= 0.00076245 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00076244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02867 0.00000 0.00000 0.00133 0.00154 2.03021 R2 2.02327 0.00000 0.00000 -0.00018 0.00069 2.02397 R3 2.60112 0.00003 0.00000 0.00207 0.00226 2.60338 R4 4.18182 0.00002 0.00000 -0.09686 -0.09735 4.08447 R5 4.50891 -0.00002 0.00000 -0.08096 -0.08124 4.42767 R6 4.69722 -0.00003 0.00000 -0.11816 -0.11782 4.57941 R7 4.68151 0.00000 0.00000 -0.00898 -0.00903 4.67249 R8 2.02861 0.00001 0.00000 0.00331 0.00385 2.03246 R9 2.02330 -0.00001 0.00000 -0.00097 -0.00056 2.02274 R10 4.17713 0.00005 0.00000 0.09386 0.09280 4.26993 R11 4.50783 0.00000 0.00000 0.00809 0.00700 4.51484 R12 4.69138 0.00000 0.00000 0.11881 0.11884 4.81021 R13 4.67963 0.00003 0.00000 0.10339 0.10438 4.78401 R14 2.02614 0.00000 0.00000 0.00045 0.00045 2.02659 R15 2.61751 0.00000 0.00000 -0.00617 -0.00634 2.61117 R16 2.60397 0.00000 0.00000 0.00359 0.00327 2.60724 R17 2.02617 0.00000 0.00000 -0.00081 -0.00081 2.02536 R18 2.60390 -0.00001 0.00000 0.00695 0.00710 2.61099 R19 2.02238 -0.00001 0.00000 0.00602 0.00699 2.02937 R20 2.69899 -0.00026 0.00000 -0.02610 -0.02610 2.67288 R21 2.02242 -0.00002 0.00000 0.00201 0.00240 2.02482 R22 2.69727 0.00034 0.00000 0.04798 0.04798 2.74524 R23 2.15568 0.00003 0.00000 0.00067 0.00067 2.15635 R24 2.15569 -0.00002 0.00000 -0.00005 -0.00005 2.15564 A1 2.01329 -0.00004 0.00000 -0.00376 -0.00415 2.00914 A2 2.09032 0.00005 0.00000 -0.00994 -0.01074 2.07958 A3 1.31946 -0.00001 0.00000 -0.00027 0.00031 1.31977 A4 2.09393 0.00000 0.00000 -0.00368 -0.00318 2.09075 A5 2.04296 -0.00001 0.00000 0.05842 0.05852 2.10147 A6 1.89935 0.00000 0.00000 0.01372 0.01231 1.91165 A7 1.71438 0.00001 0.00000 -0.02123 -0.02268 1.69170 A8 2.09020 0.00007 0.00000 -0.00773 -0.00852 2.08167 A9 2.09380 -0.00001 0.00000 0.00014 0.00141 2.09521 A10 1.89982 -0.00001 0.00000 -0.01481 -0.01661 1.88322 A11 1.71294 0.00000 0.00000 0.01691 0.01597 1.72891 A12 2.01314 -0.00004 0.00000 0.00235 0.00210 2.01524 A13 1.32003 -0.00001 0.00000 -0.01164 -0.01091 1.30913 A14 2.04482 -0.00001 0.00000 0.00177 0.00093 2.04576 A15 2.07588 0.00000 0.00000 -0.00127 -0.00146 2.07442 A16 2.07697 -0.00001 0.00000 -0.00162 -0.00166 2.07532 A17 2.11183 0.00001 0.00000 0.00373 0.00380 2.11563 A18 2.07578 0.00000 0.00000 0.00211 0.00170 2.07748 A19 2.11207 0.00001 0.00000 -0.00520 -0.00478 2.10729 A20 2.07687 -0.00001 0.00000 0.00128 0.00109 2.07796 A21 1.78616 0.00000 0.00000 0.00491 0.00445 1.79061 A22 1.79697 0.00001 0.00000 0.01891 0.01893 1.81590 A23 0.74806 -0.00001 0.00000 -0.01759 -0.01712 0.73094 A24 2.22942 0.00001 0.00000 -0.01263 -0.01502 2.21440 A25 1.23786 -0.00001 0.00000 -0.06128 -0.06077 1.17709 A26 1.57020 -0.00001 0.00000 0.05227 0.05237 1.62256 A27 1.62874 0.00001 0.00000 0.04580 0.04539 1.67413 A28 1.93555 -0.00003 0.00000 -0.05952 -0.06020 1.87535 A29 1.52643 0.00001 0.00000 -0.00104 -0.00003 1.52641 A30 2.10781 0.00000 0.00000 -0.00844 -0.00807 2.09974 A31 2.10103 0.00000 0.00000 0.00728 0.00700 2.10803 A32 1.99197 0.00001 0.00000 0.00736 0.00710 1.99907 A33 1.78604 0.00001 0.00000 0.01835 0.01779 1.80383 A34 1.79709 0.00001 0.00000 0.00891 0.00941 1.80650 A35 0.74745 -0.00001 0.00000 0.01002 0.00991 0.75736 A36 2.22841 0.00001 0.00000 0.03501 0.03375 2.26216 A37 1.23515 0.00000 0.00000 0.01672 0.01695 1.25210 A38 1.57216 0.00000 0.00000 -0.02283 -0.02241 1.54975 A39 1.63055 0.00001 0.00000 -0.00855 -0.00810 1.62245 A40 1.93333 -0.00001 0.00000 0.00852 0.00732 1.94064 A41 1.52527 0.00001 0.00000 0.02982 0.03037 1.55563 A42 2.10750 0.00001 0.00000 0.00515 0.00567 2.11317 A43 2.10153 -0.00001 0.00000 -0.00957 -0.00995 2.09158 A44 1.99245 0.00000 0.00000 -0.00843 -0.00895 1.98349 A45 3.12304 0.00000 0.00000 -0.00014 -0.00014 3.12290 A46 3.12310 0.00000 0.00000 -0.00140 -0.00140 3.12171 A47 3.13718 0.00000 0.00000 0.00050 0.00050 3.13769 A48 3.14606 0.00000 0.00000 -0.00255 -0.00255 3.14352 D1 0.00188 -0.00001 0.00000 -0.06610 -0.06609 -0.06421 D2 2.68978 0.00001 0.00000 -0.07854 -0.07783 2.61196 D3 -1.79812 0.00000 0.00000 -0.07509 -0.07393 -1.87205 D4 -1.36049 0.00000 0.00000 -0.06187 -0.06199 -1.42248 D5 -2.68705 -0.00002 0.00000 -0.02179 -0.02241 -2.70946 D6 0.00085 0.00000 0.00000 -0.03423 -0.03414 -0.03329 D7 1.79613 -0.00002 0.00000 -0.03078 -0.03025 1.76589 D8 2.23377 -0.00002 0.00000 -0.01756 -0.01831 2.21546 D9 1.80273 -0.00001 0.00000 -0.08348 -0.08455 1.71818 D10 -1.79256 0.00001 0.00000 -0.09592 -0.09628 -1.88884 D11 0.00273 -0.00001 0.00000 -0.09247 -0.09238 -0.08966 D12 0.44036 -0.00001 0.00000 -0.07925 -0.08045 0.35992 D13 1.36438 -0.00001 0.00000 -0.07845 -0.07833 1.28605 D14 -2.23090 0.00001 0.00000 -0.09088 -0.09007 -2.32097 D15 -0.43562 -0.00001 0.00000 -0.08743 -0.08617 -0.52179 D16 0.00202 -0.00001 0.00000 -0.07421 -0.07423 -0.07221 D17 0.88441 0.00000 0.00000 0.07991 0.08053 0.96494 D18 3.07641 -0.00001 0.00000 0.08118 0.08165 -3.12512 D19 -0.88955 0.00002 0.00000 0.09186 0.09156 -0.79799 D20 -3.08100 0.00002 0.00000 0.07340 0.07317 -3.00782 D21 0.00020 0.00000 0.00000 -0.01565 -0.01563 -0.01544 D22 2.93442 0.00000 0.00000 -0.02552 -0.02621 2.90821 D23 -2.93382 0.00000 0.00000 -0.02006 -0.01927 -2.95310 D24 0.00040 0.00000 0.00000 -0.02994 -0.02985 -0.02945 D25 -1.90578 -0.00001 0.00000 -0.02922 -0.02930 -1.93508 D26 -1.97035 0.00001 0.00000 -0.07941 -0.07789 -2.04824 D27 -1.48295 -0.00002 0.00000 -0.02421 -0.02577 -1.50872 D28 2.76223 0.00001 0.00000 0.01960 0.01919 2.78142 D29 0.07035 0.00000 0.00000 0.00173 0.00157 0.07192 D30 1.02811 -0.00001 0.00000 -0.02477 -0.02563 1.00248 D31 0.96354 0.00001 0.00000 -0.07495 -0.07422 0.88932 D32 1.45094 -0.00002 0.00000 -0.01975 -0.02210 1.42884 D33 -0.58706 0.00001 0.00000 0.02406 0.02285 -0.56421 D34 3.00425 0.00000 0.00000 0.00619 0.00523 3.00948 D35 -1.02665 0.00000 0.00000 -0.00810 -0.00704 -1.03369 D36 -0.95962 -0.00002 0.00000 -0.03991 -0.04041 -1.00003 D37 -1.45004 0.00000 0.00000 0.00105 0.00294 -1.44710 D38 0.58639 0.00000 0.00000 0.00737 0.00829 0.59468 D39 -3.00309 -0.00001 0.00000 -0.02807 -0.02697 -3.03005 D40 1.90745 0.00001 0.00000 -0.01788 -0.01754 1.88991 D41 1.97447 -0.00001 0.00000 -0.04969 -0.05091 1.92356 D42 1.48405 0.00001 0.00000 -0.00873 -0.00756 1.47649 D43 -2.76270 0.00000 0.00000 -0.00241 -0.00221 -2.76491 D44 -0.06899 -0.00001 0.00000 -0.03785 -0.03747 -0.10646 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.194040 0.001800 NO RMS Displacement 0.045182 0.001200 NO Predicted change in Energy=-2.848196D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.694664 1.957692 -1.607133 2 1 0 2.672860 1.636876 -1.299863 3 1 0 1.229124 1.346131 -2.353045 4 6 0 1.365817 3.292219 -1.513233 5 1 0 2.071259 3.978383 -1.079292 6 1 0 0.670122 3.722626 -2.203511 7 6 0 -0.970064 2.499253 -0.002105 8 1 0 -1.973450 2.732428 -0.300339 9 6 0 -0.542105 1.187173 -0.069866 10 1 0 -1.226608 0.433460 -0.404643 11 6 0 -0.079419 3.531996 0.207046 12 1 0 0.798456 3.377577 0.806001 13 6 0 0.799825 0.875676 0.036095 14 1 0 1.451935 1.446193 0.666455 15 6 0 1.243510 -0.491253 -0.176144 16 7 0 1.599219 -1.559346 -0.362516 17 6 0 -0.499564 4.879583 0.117060 18 7 0 -0.829536 5.967521 0.023550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074339 0.000000 3 H 1.071037 1.810552 0.000000 4 C 1.377650 2.119917 2.123965 0.000000 5 H 2.122176 2.427598 3.043088 1.075534 0.000000 6 H 2.126111 3.029504 2.445930 1.070386 1.814514 7 C 3.157559 3.962168 3.419509 2.892861 3.549339 8 H 3.970263 4.877241 4.048691 3.596552 4.303352 9 C 2.821351 3.471473 2.894033 3.186643 3.954676 10 H 3.507576 4.177976 3.264944 4.015239 4.888513 11 C 2.986143 3.665692 3.611697 2.259549 2.545455 12 H 2.939809 3.313321 3.780452 2.389148 2.352727 13 C 2.161410 2.423318 2.472573 2.925824 3.533755 14 H 2.343022 2.322376 3.029363 2.857669 3.137385 15 C 2.872038 2.799058 2.848700 4.014652 4.634490 16 N 3.731988 3.499594 3.541324 4.991624 5.603841 17 C 4.040411 4.752588 4.644896 2.942316 2.975323 18 N 5.010932 5.724743 5.589591 3.786623 3.686128 6 7 8 9 10 6 H 0.000000 7 C 3.005502 0.000000 8 H 3.404559 1.072426 0.000000 9 C 3.528520 1.381773 2.118887 0.000000 10 H 4.201443 2.120225 2.419485 1.071776 0.000000 11 C 2.531587 1.379692 2.117570 2.406024 3.360228 12 H 3.031945 2.133577 3.053469 2.713322 3.772846 13 C 3.624608 2.402077 3.354367 1.381679 2.120433 14 H 3.745676 2.724333 3.784489 2.141368 3.057363 15 C 4.711239 3.724692 4.555917 2.452923 2.647412 16 N 5.670248 4.816985 5.584546 3.494893 3.458084 17 C 2.844602 2.429308 2.637581 3.697383 4.535281 18 N 3.499760 3.471208 3.446631 4.789892 5.564786 11 12 13 14 15 11 C 0.000000 12 H 1.073898 0.000000 13 C 2.803272 2.617684 0.000000 14 H 2.628056 2.043711 1.071490 0.000000 15 C 4.252471 4.016283 1.452720 2.122996 0.000000 16 N 5.391103 5.136133 2.593694 3.180210 1.141089 17 C 1.414429 2.101313 4.210254 3.987273 5.654216 18 N 2.555020 3.157594 5.346201 5.104983 6.786248 16 17 18 16 N 0.000000 17 C 6.789306 0.000000 18 N 7.918435 1.140717 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.715328 1.609051 0.334439 2 1 0 -1.305217 2.099575 -0.417639 3 1 0 -1.192329 1.500633 1.287243 4 6 0 0.658594 1.678553 0.260765 5 1 0 1.115961 2.170764 -0.579066 6 1 0 1.245183 1.655004 1.155798 7 6 0 0.705517 -1.209379 0.422920 8 1 0 1.220405 -1.749259 1.193321 9 6 0 -0.676242 -1.210817 0.417118 10 1 0 -1.198960 -1.762304 1.172983 11 6 0 1.423068 -0.348375 -0.381656 12 1 0 1.037630 -0.054183 -1.339856 13 6 0 -1.380067 -0.322172 -0.372804 14 1 0 -1.005684 -0.015500 -1.328774 15 6 0 -2.826440 -0.244819 -0.261359 16 7 0 -3.960478 -0.165733 -0.162429 17 6 0 2.827772 -0.241191 -0.255450 18 7 0 3.957873 -0.135673 -0.141549 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4355003 0.6887680 0.6038213 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 441.8501183536 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.042102952 A.U. after 15 cycles Convg = 0.4964D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002334433 -0.001115178 -0.000943352 2 1 -0.000417910 -0.000276622 -0.000341815 3 1 -0.000230383 -0.000128010 0.000155847 4 6 -0.000226192 0.001262524 0.001517353 5 1 -0.001805453 -0.000271356 -0.000220899 6 1 -0.002107363 0.000141850 0.001690116 7 6 0.000495725 0.003095104 -0.001048920 8 1 -0.000191095 0.000066571 0.000760128 9 6 0.002287440 -0.001391023 -0.001001304 10 1 0.000084007 -0.000322008 0.000237702 11 6 0.006933224 -0.010626839 -0.000253513 12 1 -0.002815739 0.000930797 -0.000731340 13 6 0.004336445 -0.013544375 -0.000920221 14 1 -0.001642817 -0.001792980 0.000897927 15 6 -0.004362673 0.013775251 0.001282605 16 7 -0.000485897 0.001521148 0.000380995 17 6 -0.001959702 0.008055714 -0.001659551 18 7 -0.000226051 0.000619431 0.000198242 ------------------------------------------------------------------- Cartesian Forces: Max 0.013775251 RMS 0.003620626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016116970 RMS 0.001814159 Search for a saddle point. Step number 21 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05229 0.00023 0.00808 0.01018 0.01077 Eigenvalues --- 0.01269 0.01502 0.01777 0.01865 0.02182 Eigenvalues --- 0.02263 0.02462 0.02926 0.03743 0.03846 Eigenvalues --- 0.06005 0.06424 0.08477 0.08525 0.09087 Eigenvalues --- 0.09457 0.10583 0.10922 0.12362 0.12614 Eigenvalues --- 0.13140 0.13739 0.14168 0.15770 0.15942 Eigenvalues --- 0.16254 0.18032 0.26625 0.29421 0.29868 Eigenvalues --- 0.32095 0.33025 0.33841 0.34987 0.39188 Eigenvalues --- 0.40055 0.40234 0.41494 0.50292 0.50903 Eigenvalues --- 0.53442 1.32342 1.32491 Eigenvectors required to have negative eigenvalues: R4 R10 R13 R6 R7 1 0.42884 0.40267 0.22644 0.22612 0.22274 R12 D38 D2 D5 D28 1 0.19954 -0.18934 0.18365 -0.17862 0.17827 RFO step: Lambda0=1.396474913D-05 Lambda=-2.05117781D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01733264 RMS(Int)= 0.00024525 Iteration 2 RMS(Cart)= 0.00024322 RMS(Int)= 0.00009902 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03021 -0.00026 0.00000 -0.00108 -0.00113 2.02908 R2 2.02397 -0.00017 0.00000 -0.00022 -0.00014 2.02382 R3 2.60338 0.00171 0.00000 -0.00207 -0.00203 2.60135 R4 4.08447 -0.00006 0.00000 0.05644 0.05642 4.14089 R5 4.42767 0.00083 0.00000 0.05596 0.05595 4.48362 R6 4.57941 0.00006 0.00000 0.04682 0.04695 4.62636 R7 4.67249 0.00004 0.00000 0.01780 0.01769 4.69018 R8 2.03246 -0.00060 0.00000 -0.00433 -0.00436 2.02810 R9 2.02274 0.00058 0.00000 0.00108 0.00104 2.02378 R10 4.26993 -0.00099 0.00000 -0.05092 -0.05081 4.21911 R11 4.51484 -0.00048 0.00000 -0.01186 -0.01203 4.50280 R12 4.81021 -0.00165 0.00000 -0.05807 -0.05799 4.75222 R13 4.78401 -0.00131 0.00000 -0.08994 -0.08989 4.69411 R14 2.02659 -0.00002 0.00000 -0.00023 -0.00023 2.02636 R15 2.61117 0.00194 0.00000 0.00598 0.00593 2.61711 R16 2.60724 -0.00159 0.00000 -0.00464 -0.00467 2.60257 R17 2.02536 0.00010 0.00000 0.00091 0.00091 2.02627 R18 2.61099 -0.00155 0.00000 -0.00613 -0.00614 2.60485 R19 2.02937 -0.00231 0.00000 -0.01015 -0.01009 2.01929 R20 2.67288 0.00901 0.00000 0.03591 0.03591 2.70879 R21 2.02482 -0.00133 0.00000 -0.00080 -0.00087 2.02395 R22 2.74524 -0.01612 0.00000 -0.06427 -0.06427 2.68097 R23 2.15635 -0.00164 0.00000 -0.00108 -0.00108 2.15527 R24 2.15564 0.00064 0.00000 0.00040 0.00040 2.15605 A1 2.00914 -0.00009 0.00000 0.00362 0.00334 2.01249 A2 2.07958 0.00042 0.00000 0.01035 0.01033 2.08991 A3 1.31977 0.00021 0.00000 0.00850 0.00854 1.32831 A4 2.09075 -0.00025 0.00000 0.00192 0.00158 2.09233 A5 2.10147 -0.00033 0.00000 -0.02339 -0.02344 2.07804 A6 1.91165 -0.00036 0.00000 -0.01224 -0.01229 1.89936 A7 1.69170 0.00016 0.00000 -0.01164 -0.01177 1.67992 A8 2.08167 0.00026 0.00000 0.00602 0.00591 2.08758 A9 2.09521 -0.00003 0.00000 0.00039 0.00044 2.09565 A10 1.88322 0.00039 0.00000 0.01118 0.01115 1.89437 A11 1.72891 0.00063 0.00000 0.01190 0.01193 1.74084 A12 2.01524 -0.00014 0.00000 0.00156 0.00144 2.01669 A13 1.30913 0.00007 0.00000 -0.00416 -0.00424 1.30489 A14 2.04576 -0.00085 0.00000 -0.02402 -0.02407 2.02169 A15 2.07442 0.00006 0.00000 0.00080 0.00083 2.07525 A16 2.07532 -0.00013 0.00000 0.00164 0.00164 2.07695 A17 2.11563 0.00009 0.00000 -0.00365 -0.00370 2.11193 A18 2.07748 0.00003 0.00000 0.00064 0.00062 2.07810 A19 2.10729 0.00040 0.00000 0.00061 0.00057 2.10786 A20 2.07796 -0.00041 0.00000 0.00015 0.00017 2.07813 A21 1.79061 -0.00036 0.00000 0.00289 0.00279 1.79340 A22 1.81590 -0.00027 0.00000 -0.01613 -0.01618 1.79972 A23 0.73094 0.00020 0.00000 0.01152 0.01163 0.74257 A24 2.21440 -0.00027 0.00000 0.00958 0.00945 2.22385 A25 1.17709 0.00059 0.00000 0.01642 0.01631 1.19340 A26 1.62256 -0.00037 0.00000 -0.01920 -0.01923 1.60334 A27 1.67413 -0.00054 0.00000 -0.00782 -0.00808 1.66605 A28 1.87535 0.00086 0.00000 0.02862 0.02866 1.90401 A29 1.52641 -0.00041 0.00000 -0.01989 -0.01986 1.50654 A30 2.09974 0.00035 0.00000 0.01255 0.01245 2.11219 A31 2.10803 0.00005 0.00000 -0.00672 -0.00674 2.10129 A32 1.99907 -0.00037 0.00000 -0.00725 -0.00720 1.99187 A33 1.80383 -0.00041 0.00000 -0.02270 -0.02274 1.78109 A34 1.80650 -0.00026 0.00000 -0.01186 -0.01178 1.79472 A35 0.75736 -0.00012 0.00000 -0.00474 -0.00480 0.75256 A36 2.26216 -0.00048 0.00000 -0.02763 -0.02767 2.23449 A37 1.25210 0.00061 0.00000 0.01231 0.01229 1.26440 A38 1.54975 -0.00014 0.00000 -0.01097 -0.01100 1.53875 A39 1.62245 -0.00034 0.00000 -0.02554 -0.02554 1.59691 A40 1.94064 0.00068 0.00000 0.00342 0.00325 1.94390 A41 1.55563 -0.00030 0.00000 -0.00641 -0.00625 1.54939 A42 2.11317 0.00019 0.00000 -0.00573 -0.00589 2.10727 A43 2.09158 0.00010 0.00000 0.01192 0.01161 2.10319 A44 1.98349 -0.00030 0.00000 0.00843 0.00835 1.99184 A45 3.12290 0.00023 0.00000 0.00088 0.00088 3.12378 A46 3.12171 0.00054 0.00000 0.00194 0.00194 3.12364 A47 3.13769 -0.00009 0.00000 -0.00107 -0.00107 3.13662 A48 3.14352 0.00008 0.00000 -0.00001 -0.00001 3.14351 D1 -0.06421 0.00018 0.00000 0.01303 0.01309 -0.05113 D2 2.61196 0.00035 0.00000 0.03260 0.03268 2.64464 D3 -1.87205 0.00013 0.00000 0.00970 0.00978 -1.86227 D4 -1.42248 -0.00026 0.00000 0.01114 0.01122 -1.41126 D5 -2.70946 0.00003 0.00000 -0.02344 -0.02344 -2.73290 D6 -0.03329 0.00021 0.00000 -0.00387 -0.00384 -0.03713 D7 1.76589 -0.00002 0.00000 -0.02677 -0.02675 1.73914 D8 2.21546 -0.00040 0.00000 -0.02533 -0.02531 2.19015 D9 1.71818 0.00030 0.00000 0.00786 0.00782 1.72600 D10 -1.88884 0.00048 0.00000 0.02743 0.02742 -1.86142 D11 -0.08966 0.00025 0.00000 0.00452 0.00452 -0.08514 D12 0.35992 -0.00013 0.00000 0.00597 0.00595 0.36587 D13 1.28605 0.00051 0.00000 0.01643 0.01631 1.30236 D14 -2.32097 0.00068 0.00000 0.03600 0.03591 -2.28506 D15 -0.52179 0.00046 0.00000 0.01309 0.01300 -0.50878 D16 -0.07221 0.00007 0.00000 0.01453 0.01444 -0.05778 D17 0.96494 -0.00039 0.00000 0.00318 0.00327 0.96821 D18 -3.12512 -0.00059 0.00000 0.00055 0.00082 -3.12430 D19 -0.79799 -0.00024 0.00000 -0.01226 -0.01223 -0.81023 D20 -3.00782 -0.00001 0.00000 0.00145 0.00143 -3.00640 D21 -0.01544 0.00019 0.00000 0.01065 0.01072 -0.00471 D22 2.90821 0.00029 0.00000 0.01797 0.01802 2.92624 D23 -2.95310 0.00008 0.00000 0.01724 0.01737 -2.93573 D24 -0.02945 0.00017 0.00000 0.02456 0.02467 -0.00477 D25 -1.93508 -0.00004 0.00000 0.01265 0.01273 -1.92235 D26 -2.04824 0.00024 0.00000 0.02073 0.02089 -2.02735 D27 -1.50872 0.00016 0.00000 0.01940 0.01938 -1.48934 D28 2.78142 -0.00064 0.00000 -0.01480 -0.01493 2.76649 D29 0.07192 -0.00063 0.00000 -0.00926 -0.00920 0.06272 D30 1.00248 0.00010 0.00000 0.00596 0.00598 1.00846 D31 0.88932 0.00038 0.00000 0.01403 0.01414 0.90346 D32 1.42884 0.00030 0.00000 0.01271 0.01263 1.44147 D33 -0.56421 -0.00051 0.00000 -0.02149 -0.02168 -0.58589 D34 3.00948 -0.00050 0.00000 -0.01595 -0.01595 2.99353 D35 -1.03369 -0.00024 0.00000 -0.01475 -0.01475 -1.04844 D36 -1.00003 -0.00028 0.00000 -0.02211 -0.02195 -1.02198 D37 -1.44710 -0.00020 0.00000 -0.01058 -0.01067 -1.45777 D38 0.59468 0.00045 0.00000 -0.02643 -0.02632 0.56836 D39 -3.03005 0.00034 0.00000 0.01079 0.01095 -3.01910 D40 1.88991 -0.00010 0.00000 -0.00736 -0.00740 1.88251 D41 1.92356 -0.00014 0.00000 -0.01473 -0.01459 1.90897 D42 1.47649 -0.00005 0.00000 -0.00320 -0.00331 1.47318 D43 -2.76491 0.00060 0.00000 -0.01905 -0.01896 -2.78388 D44 -0.10646 0.00049 0.00000 0.01817 0.01831 -0.08815 Item Value Threshold Converged? Maximum Force 0.016117 0.000450 NO RMS Force 0.001814 0.000300 NO Maximum Displacement 0.070093 0.001800 NO RMS Displacement 0.017365 0.001200 NO Predicted change in Energy=-1.068132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696505 1.961193 -1.613403 2 1 0 2.674267 1.635701 -1.311815 3 1 0 1.214588 1.345569 -2.345333 4 6 0 1.354714 3.290048 -1.502553 5 1 0 2.051931 3.982723 -1.071387 6 1 0 0.633030 3.715960 -2.169396 7 6 0 -0.961325 2.495493 -0.004605 8 1 0 -1.961984 2.736240 -0.305540 9 6 0 -0.538525 1.178782 -0.078726 10 1 0 -1.221957 0.431232 -0.430610 11 6 0 -0.063361 3.518092 0.206783 12 1 0 0.803699 3.372779 0.814167 13 6 0 0.795698 0.858098 0.051939 14 1 0 1.437893 1.435203 0.685691 15 6 0 1.242408 -0.469787 -0.171468 16 7 0 1.609447 -1.531322 -0.369482 17 6 0 -0.482623 4.884790 0.101501 18 7 0 -0.808361 5.973395 -0.001246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073741 0.000000 3 H 1.070962 1.811905 0.000000 4 C 1.376578 2.124728 2.123891 0.000000 5 H 2.122897 2.440004 3.046090 1.073226 0.000000 6 H 2.125868 3.038021 2.447022 1.070938 1.813854 7 C 3.152423 3.957976 3.396459 2.870401 3.525562 8 H 3.961786 4.870175 4.023100 3.569318 4.272208 9 C 2.821836 3.471500 2.870318 3.173181 3.944353 10 H 3.501029 4.172269 3.230933 3.995138 4.872579 11 C 2.972228 3.652963 3.586963 2.232659 2.514768 12 H 2.946654 3.322087 3.776353 2.382782 2.342098 13 C 2.191263 2.448166 2.481936 2.939953 3.550108 14 H 2.372630 2.357721 3.040559 2.869805 3.155031 15 C 2.862699 2.789927 2.832310 3.990083 4.614111 16 N 3.708447 3.471580 3.512321 4.959269 5.576123 17 C 4.029505 4.745524 4.625322 2.914102 2.934851 18 N 4.997116 5.715057 5.568109 3.759410 3.645442 6 7 8 9 10 6 H 0.000000 7 C 2.952597 0.000000 8 H 3.341843 1.072306 0.000000 9 C 3.490088 1.384913 2.122112 0.000000 10 H 4.153769 2.123814 2.424117 1.072255 0.000000 11 C 2.484017 1.377219 2.116256 2.404094 3.358172 12 H 3.008081 2.134321 3.050890 2.722581 3.782254 13 C 3.623281 2.402372 3.355595 1.378427 2.118017 14 H 3.741815 2.712374 3.772851 2.134552 3.054323 15 C 4.677984 3.698266 4.534833 2.428600 2.636680 16 N 5.632677 4.791372 5.565186 3.470300 3.445606 17 C 2.787081 2.439089 2.640163 3.710809 4.545760 18 N 3.445940 3.481265 3.450017 4.802825 5.574135 11 12 13 14 15 11 C 0.000000 12 H 1.068562 0.000000 13 C 2.799558 2.627675 0.000000 14 H 2.611808 2.042770 1.071031 0.000000 15 C 4.213227 3.991146 1.418710 2.098076 0.000000 16 N 5.350415 5.108860 2.559123 3.153266 1.140519 17 C 1.433432 2.109193 4.225022 3.991154 5.632205 18 N 2.574260 3.166518 5.361166 5.110061 6.763817 16 17 18 16 N 0.000000 17 C 6.764989 0.000000 18 N 7.893172 1.140931 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.706990 1.611275 0.340821 2 1 0 -1.300596 2.106060 -0.404657 3 1 0 -1.181470 1.481947 1.292190 4 6 0 0.666505 1.654845 0.259712 5 1 0 1.133223 2.143206 -0.574249 6 1 0 1.258845 1.593821 1.149834 7 6 0 0.695351 -1.210964 0.419431 8 1 0 1.215434 -1.747517 1.188497 9 6 0 -0.689554 -1.209286 0.423850 10 1 0 -1.208680 -1.747332 1.192451 11 6 0 1.403229 -0.350206 -0.389729 12 1 0 1.030156 -0.064488 -1.349419 13 6 0 -1.396292 -0.340103 -0.379334 14 1 0 -1.012426 -0.041682 -1.333639 15 6 0 -2.806633 -0.238244 -0.264012 16 7 0 -3.938101 -0.138098 -0.161370 17 6 0 2.825563 -0.233287 -0.255474 18 7 0 3.955021 -0.123072 -0.137572 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4609941 0.6926127 0.6079493 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 442.8550620184 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.042907835 A.U. after 15 cycles Convg = 0.3407D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001290866 0.001299762 -0.000486570 2 1 -0.000149912 0.000087797 -0.000078500 3 1 0.000205031 -0.000010326 0.000028697 4 6 -0.000720949 -0.000908755 -0.000592239 5 1 -0.000063049 0.000536679 -0.000213564 6 1 -0.000257642 -0.000102365 0.000670072 7 6 0.000023844 0.000946270 -0.001043154 8 1 0.000044374 0.000053915 0.000163788 9 6 0.000562871 0.000022203 0.000712737 10 1 0.000022799 -0.000048708 0.000434900 11 6 -0.001564157 0.004406613 -0.001288020 12 1 0.000529705 -0.000202213 0.000880742 13 6 -0.002351362 0.005548125 0.001427180 14 1 -0.000848299 -0.000593508 0.000250673 15 6 0.001848660 -0.006271494 -0.001236508 16 7 0.000217471 -0.000570810 -0.000066543 17 6 0.000985108 -0.003764814 0.000438005 18 7 0.000224639 -0.000428370 -0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.006271494 RMS 0.001572882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007259998 RMS 0.000820438 Search for a saddle point. Step number 22 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 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 --- -0.05262 -0.00223 0.00288 0.00866 0.01053 Eigenvalues --- 0.01268 0.01562 0.01766 0.01811 0.02183 Eigenvalues --- 0.02287 0.02446 0.02916 0.03800 0.03848 Eigenvalues --- 0.05982 0.06450 0.08459 0.08531 0.09042 Eigenvalues --- 0.09638 0.10544 0.10904 0.12339 0.12613 Eigenvalues --- 0.13085 0.13695 0.14172 0.15772 0.15932 Eigenvalues --- 0.16186 0.18051 0.29288 0.29736 0.30948 Eigenvalues --- 0.32065 0.33047 0.33889 0.34985 0.39178 Eigenvalues --- 0.40049 0.40235 0.41454 0.50247 0.50898 Eigenvalues --- 0.53429 1.32363 1.32491 Eigenvectors required to have negative eigenvalues: R4 R10 R6 R7 R13 1 0.43585 0.39142 0.23128 0.22043 0.19996 D38 D2 D5 R12 D43 1 -0.19197 0.19076 -0.18777 0.18652 -0.18326 RFO step: Lambda0=1.842663294D-06 Lambda=-2.96352731D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.427 Iteration 1 RMS(Cart)= 0.02818684 RMS(Int)= 0.00042363 Iteration 2 RMS(Cart)= 0.00038802 RMS(Int)= 0.00015053 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02908 -0.00019 0.00000 -0.00337 -0.00350 2.02558 R2 2.02382 -0.00008 0.00000 -0.00127 -0.00111 2.02272 R3 2.60135 -0.00008 0.00000 -0.00339 -0.00342 2.59793 R4 4.14089 0.00053 0.00000 0.08600 0.08606 4.22695 R5 4.48362 0.00042 0.00000 0.10052 0.10075 4.58437 R6 4.62636 0.00026 0.00000 0.08733 0.08755 4.71392 R7 4.69018 0.00014 0.00000 0.02517 0.02476 4.71494 R8 2.02810 0.00034 0.00000 -0.00226 -0.00236 2.02574 R9 2.02378 -0.00010 0.00000 -0.00275 -0.00299 2.02079 R10 4.21911 -0.00004 0.00000 -0.10121 -0.10118 4.11794 R11 4.50280 0.00033 0.00000 -0.02850 -0.02860 4.47420 R12 4.75222 -0.00023 0.00000 -0.09679 -0.09682 4.65541 R13 4.69411 -0.00040 0.00000 -0.16470 -0.16450 4.52961 R14 2.02636 -0.00008 0.00000 -0.00030 -0.00030 2.02606 R15 2.61711 0.00075 0.00000 0.00379 0.00382 2.62093 R16 2.60257 -0.00044 0.00000 0.00290 0.00285 2.60542 R17 2.02627 -0.00012 0.00000 -0.00008 -0.00008 2.02619 R18 2.60485 -0.00013 0.00000 -0.00593 -0.00584 2.59900 R19 2.01929 0.00069 0.00000 0.00168 0.00172 2.02101 R20 2.70879 -0.00438 0.00000 -0.02283 -0.02283 2.68596 R21 2.02395 -0.00055 0.00000 -0.00593 -0.00612 2.01784 R22 2.68097 0.00726 0.00000 0.03492 0.03492 2.71590 R23 2.15527 0.00061 0.00000 0.00090 0.00090 2.15617 R24 2.15605 -0.00047 0.00000 -0.00089 -0.00089 2.15515 A1 2.01249 -0.00027 0.00000 0.00555 0.00518 2.01767 A2 2.08991 0.00028 0.00000 0.01167 0.01163 2.10154 A3 1.32831 0.00003 0.00000 0.01333 0.01334 1.34164 A4 2.09233 0.00005 0.00000 0.00226 0.00152 2.09385 A5 2.07804 -0.00036 0.00000 -0.04054 -0.04051 2.03753 A6 1.89936 0.00007 0.00000 -0.02028 -0.02015 1.87921 A7 1.67992 0.00025 0.00000 -0.00934 -0.00957 1.67036 A8 2.08758 0.00033 0.00000 0.00497 0.00485 2.09243 A9 2.09565 -0.00002 0.00000 0.00089 0.00104 2.09669 A10 1.89437 0.00025 0.00000 0.02708 0.02692 1.92129 A11 1.74084 0.00007 0.00000 0.02404 0.02414 1.76498 A12 2.01669 -0.00029 0.00000 -0.00046 -0.00060 2.01609 A13 1.30489 -0.00007 0.00000 -0.00286 -0.00296 1.30192 A14 2.02169 0.00000 0.00000 -0.03373 -0.03382 1.98787 A15 2.07525 0.00006 0.00000 -0.00286 -0.00292 2.07233 A16 2.07695 -0.00009 0.00000 -0.00178 -0.00186 2.07510 A17 2.11193 0.00004 0.00000 0.00074 0.00068 2.11261 A18 2.07810 -0.00018 0.00000 -0.00603 -0.00612 2.07198 A19 2.10786 0.00034 0.00000 0.00625 0.00637 2.11423 A20 2.07813 -0.00018 0.00000 -0.00267 -0.00276 2.07537 A21 1.79340 -0.00012 0.00000 0.00746 0.00746 1.80087 A22 1.79972 0.00011 0.00000 -0.01744 -0.01746 1.78226 A23 0.74257 0.00003 0.00000 0.02025 0.02062 0.76319 A24 2.22385 0.00002 0.00000 0.01732 0.01750 2.24135 A25 1.19340 0.00019 0.00000 0.02772 0.02750 1.22090 A26 1.60334 -0.00011 0.00000 -0.02143 -0.02148 1.58186 A27 1.66605 -0.00015 0.00000 -0.00157 -0.00190 1.66415 A28 1.90401 0.00011 0.00000 0.04855 0.04880 1.95281 A29 1.50654 0.00014 0.00000 -0.02704 -0.02700 1.47954 A30 2.11219 -0.00021 0.00000 -0.00408 -0.00433 2.10786 A31 2.10129 0.00005 0.00000 -0.00255 -0.00253 2.09877 A32 1.99187 0.00013 0.00000 -0.00237 -0.00245 1.98942 A33 1.78109 -0.00023 0.00000 -0.02941 -0.02943 1.75166 A34 1.79472 0.00017 0.00000 0.00023 0.00017 1.79489 A35 0.75256 -0.00015 0.00000 -0.00883 -0.00890 0.74366 A36 2.23449 -0.00031 0.00000 -0.03917 -0.03908 2.19541 A37 1.26440 0.00013 0.00000 0.01895 0.01903 1.28343 A38 1.53875 0.00024 0.00000 0.00684 0.00664 1.54539 A39 1.59691 -0.00003 0.00000 -0.03196 -0.03184 1.56507 A40 1.94390 0.00004 0.00000 0.01224 0.01215 1.95605 A41 1.54939 0.00004 0.00000 0.00239 0.00230 1.55169 A42 2.10727 -0.00020 0.00000 0.00549 0.00560 2.11287 A43 2.10319 0.00009 0.00000 -0.00004 -0.00038 2.10281 A44 1.99184 0.00011 0.00000 0.00240 0.00243 1.99427 A45 3.12378 0.00008 0.00000 0.00064 0.00064 3.12442 A46 3.12364 -0.00015 0.00000 -0.00257 -0.00257 3.12108 A47 3.13662 -0.00005 0.00000 -0.00097 -0.00097 3.13564 A48 3.14351 0.00015 0.00000 0.00460 0.00460 3.14810 D1 -0.05113 0.00012 0.00000 0.01535 0.01548 -0.03564 D2 2.64464 0.00010 0.00000 0.02888 0.02897 2.67361 D3 -1.86227 0.00004 0.00000 -0.00220 -0.00217 -1.86444 D4 -1.41126 0.00014 0.00000 0.00529 0.00540 -1.40587 D5 -2.73290 0.00005 0.00000 -0.03379 -0.03365 -2.76655 D6 -0.03713 0.00004 0.00000 -0.02026 -0.02016 -0.05729 D7 1.73914 -0.00003 0.00000 -0.05135 -0.05130 1.68784 D8 2.19015 0.00008 0.00000 -0.04385 -0.04374 2.14641 D9 1.72600 0.00020 0.00000 0.01543 0.01542 1.74143 D10 -1.86142 0.00018 0.00000 0.02895 0.02892 -1.83250 D11 -0.08514 0.00012 0.00000 -0.00213 -0.00222 -0.08736 D12 0.36587 0.00022 0.00000 0.00537 0.00534 0.37121 D13 1.30236 0.00029 0.00000 0.02530 0.02523 1.32760 D14 -2.28506 0.00028 0.00000 0.03883 0.03873 -2.24633 D15 -0.50878 0.00021 0.00000 0.00775 0.00759 -0.50120 D16 -0.05778 0.00032 0.00000 0.01524 0.01515 -0.04263 D17 0.96821 -0.00046 0.00000 -0.00046 -0.00025 0.96796 D18 -3.12430 -0.00039 0.00000 -0.01312 -0.01291 -3.13720 D19 -0.81023 -0.00004 0.00000 0.00113 0.00128 -0.80894 D20 -3.00640 -0.00010 0.00000 0.00843 0.00856 -2.99783 D21 -0.00471 0.00008 0.00000 0.01620 0.01621 0.01149 D22 2.92624 -0.00002 0.00000 0.00252 0.00258 2.92882 D23 -2.93573 0.00003 0.00000 0.03769 0.03766 -2.89806 D24 -0.00477 -0.00008 0.00000 0.02401 0.02404 0.01926 D25 -1.92235 -0.00010 0.00000 0.02569 0.02569 -1.89666 D26 -2.02735 0.00008 0.00000 0.02769 0.02772 -1.99963 D27 -1.48934 -0.00010 0.00000 0.04043 0.04050 -1.44884 D28 2.76649 -0.00005 0.00000 -0.01673 -0.01678 2.74971 D29 0.06272 -0.00002 0.00000 0.00786 0.00787 0.07058 D30 1.00846 -0.00003 0.00000 0.00405 0.00408 1.01254 D31 0.90346 0.00015 0.00000 0.00606 0.00611 0.90957 D32 1.44147 -0.00002 0.00000 0.01879 0.01889 1.46036 D33 -0.58589 0.00003 0.00000 -0.03836 -0.03839 -0.62428 D34 2.99353 0.00006 0.00000 -0.01377 -0.01375 2.97978 D35 -1.04844 0.00031 0.00000 -0.00054 -0.00055 -1.04899 D36 -1.02198 0.00040 0.00000 -0.00759 -0.00732 -1.02930 D37 -1.45777 0.00026 0.00000 0.00461 0.00446 -1.45331 D38 0.56836 0.00022 0.00000 -0.00043 -0.00057 0.56779 D39 -3.01910 0.00023 0.00000 0.02066 0.02054 -2.99856 D40 1.88251 0.00021 0.00000 -0.01462 -0.01460 1.86791 D41 1.90897 0.00029 0.00000 -0.02167 -0.02136 1.88760 D42 1.47318 0.00015 0.00000 -0.00946 -0.00959 1.46359 D43 -2.78388 0.00012 0.00000 -0.01451 -0.01462 -2.79849 D44 -0.08815 0.00012 0.00000 0.00658 0.00649 -0.08166 Item Value Threshold Converged? Maximum Force 0.007260 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.109991 0.001800 NO RMS Displacement 0.028170 0.001200 NO Predicted change in Energy=-7.255384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.697487 1.984397 -1.621845 2 1 0 2.679401 1.659625 -1.340212 3 1 0 1.190245 1.362929 -2.330497 4 6 0 1.332831 3.302226 -1.479253 5 1 0 2.022244 4.004187 -1.053701 6 1 0 0.579236 3.722069 -2.111192 7 6 0 -0.948209 2.497008 -0.006767 8 1 0 -1.943552 2.738639 -0.323636 9 6 0 -0.528772 1.176772 -0.074882 10 1 0 -1.208990 0.438965 -0.452485 11 6 0 -0.046120 3.520161 0.193934 12 1 0 0.804658 3.383124 0.827311 13 6 0 0.796657 0.842904 0.077799 14 1 0 1.436473 1.407239 0.719941 15 6 0 1.242944 -0.500962 -0.167898 16 7 0 1.605788 -1.561632 -0.380498 17 6 0 -0.458973 4.874187 0.065851 18 7 0 -0.777303 5.962354 -0.057452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071891 0.000000 3 H 1.070377 1.812811 0.000000 4 C 1.374765 2.128549 2.122692 0.000000 5 H 2.123160 2.451717 3.049374 1.071977 0.000000 6 H 2.123547 3.042824 2.446829 1.069355 1.811117 7 C 3.141808 3.954598 3.355420 2.831914 3.491597 8 H 3.938450 4.854832 3.967462 3.519626 4.226363 9 C 2.828706 3.482325 2.842090 3.155214 3.931927 10 H 3.493332 4.171050 3.183861 3.964010 4.849036 11 C 2.948863 3.639185 3.543304 2.179119 2.463535 12 H 2.958369 3.344139 3.768504 2.367647 2.325176 13 C 2.236803 2.494497 2.495041 2.959756 3.574363 14 H 2.425943 2.419256 3.060681 2.904853 3.198918 15 C 2.915061 2.847080 2.855469 4.023925 4.657073 16 N 3.758147 3.528483 3.539524 4.993885 5.621832 17 C 3.981146 4.707421 4.559752 2.840593 2.857749 18 N 4.939236 5.666371 5.494788 3.681096 3.558706 6 7 8 9 10 6 H 0.000000 7 C 2.874451 0.000000 8 H 3.244526 1.072147 0.000000 9 C 3.442786 1.386935 2.122005 0.000000 10 H 4.089968 2.121842 2.417578 1.072213 0.000000 11 C 2.396965 1.378727 2.116343 2.407631 3.356173 12 H 2.966563 2.133876 3.048393 2.731296 3.789555 13 C 3.623334 2.405779 3.356145 1.375334 2.113525 14 H 3.756143 2.720737 3.779715 2.132381 3.051330 15 C 4.695838 3.716846 4.546760 2.441808 2.641294 16 N 5.653902 4.809900 5.576144 3.485486 3.454062 17 C 2.672969 2.428086 2.629875 3.700750 4.527957 18 N 3.328201 3.469927 3.438507 4.792062 5.554299 11 12 13 14 15 11 C 0.000000 12 H 1.069471 0.000000 13 C 2.809176 2.648500 0.000000 14 H 2.634237 2.077219 1.067794 0.000000 15 C 4.238165 4.033443 1.437190 2.113515 0.000000 16 N 5.374328 5.152788 2.578085 3.170778 1.140998 17 C 1.421351 2.097583 4.222321 4.005031 5.642995 18 N 2.561665 3.152433 5.357650 5.123887 6.772596 16 17 18 16 N 0.000000 17 C 6.773643 0.000000 18 N 7.898978 1.140458 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.659622 1.624177 0.345612 2 1 0 -1.251307 2.141273 -0.383408 3 1 0 -1.129608 1.464550 1.293946 4 6 0 0.711655 1.613608 0.248311 5 1 0 1.192210 2.097308 -0.578874 6 1 0 1.311231 1.498559 1.126259 7 6 0 0.687036 -1.213713 0.407629 8 1 0 1.202024 -1.743606 1.184482 9 6 0 -0.699847 -1.203422 0.413771 10 1 0 -1.215347 -1.716810 1.201384 11 6 0 1.400903 -0.350571 -0.396279 12 1 0 1.041926 -0.084700 -1.367987 13 6 0 -1.408272 -0.348240 -0.397612 14 1 0 -1.035149 -0.063042 -1.356583 15 6 0 -2.833041 -0.222624 -0.257009 16 7 0 -3.961507 -0.104626 -0.136530 17 6 0 2.809934 -0.235313 -0.249365 18 7 0 3.937441 -0.120652 -0.121980 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5097255 0.6911052 0.6079831 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 443.1461770693 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.042452725 A.U. after 14 cycles Convg = 0.7025D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001579613 -0.000516166 0.002460395 2 1 0.000898556 0.000041845 0.000507125 3 1 0.001005538 0.000150698 -0.000892465 4 6 -0.000790830 -0.000367429 -0.001374004 5 1 0.001546324 0.000909636 -0.001058596 6 1 0.001522883 0.000213495 -0.002691467 7 6 0.000391036 -0.001032716 -0.001506657 8 1 -0.000115545 0.000039034 0.000036550 9 6 -0.001074579 0.001015088 0.000422317 10 1 -0.000422904 -0.000378742 0.001271770 11 6 -0.000950931 -0.005118565 0.004086225 12 1 0.000898905 -0.000858273 0.000326478 13 6 0.001491842 -0.007148107 -0.003792169 14 1 0.001486573 0.001017883 0.000400950 15 6 -0.002123870 0.005993109 0.001304791 16 7 -0.000235599 0.000654735 0.000062128 17 6 -0.001675513 0.004803167 0.000607192 18 7 -0.000272274 0.000581308 -0.000170563 ------------------------------------------------------------------- Cartesian Forces: Max 0.007148107 RMS 0.002027514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007182505 RMS 0.000975129 Search for a saddle point. Step number 23 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 16 17 18 19 20 21 22 23 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 --- -0.05301 0.00038 0.00787 0.00916 0.01067 Eigenvalues --- 0.01276 0.01534 0.01783 0.01944 0.02184 Eigenvalues --- 0.02285 0.02437 0.02908 0.03795 0.03890 Eigenvalues --- 0.05971 0.06540 0.08437 0.08542 0.08994 Eigenvalues --- 0.09680 0.10489 0.10899 0.12305 0.12613 Eigenvalues --- 0.13036 0.13670 0.14229 0.15740 0.15863 Eigenvalues --- 0.16133 0.18029 0.29383 0.29817 0.31873 Eigenvalues --- 0.32282 0.33072 0.33964 0.35012 0.39190 Eigenvalues --- 0.40044 0.40235 0.41426 0.50197 0.50905 Eigenvalues --- 0.53424 1.32376 1.32492 Eigenvectors required to have negative eigenvalues: R4 R10 R6 R7 D5 1 -0.43712 -0.38510 -0.23348 -0.21954 0.19570 D38 D2 D43 R13 R12 1 0.19477 -0.19114 0.18923 -0.18451 -0.18252 RFO step: Lambda0=4.000051547D-06 Lambda=-1.72710609D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.05524372 RMS(Int)= 0.00258676 Iteration 2 RMS(Cart)= 0.00287036 RMS(Int)= 0.00091624 Iteration 3 RMS(Cart)= 0.00000315 RMS(Int)= 0.00091624 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02558 0.00064 0.00000 0.00019 0.00112 2.02670 R2 2.02272 0.00020 0.00000 0.00012 0.00048 2.02320 R3 2.59793 0.00007 0.00000 0.00141 0.00107 2.59900 R4 4.22695 -0.00042 0.00000 -0.04555 -0.04799 4.17896 R5 4.58437 -0.00048 0.00000 -0.08763 -0.08799 4.49637 R6 4.71392 0.00017 0.00000 -0.01758 -0.01761 4.69630 R7 4.71494 -0.00007 0.00000 -0.03779 -0.03664 4.67830 R8 2.02574 0.00052 0.00000 0.00054 0.00118 2.02692 R9 2.02079 0.00002 0.00000 0.00261 0.00270 2.02349 R10 4.11794 0.00106 0.00000 0.07738 0.07629 4.19423 R11 4.47420 0.00046 0.00000 0.04389 0.04389 4.51809 R12 4.65541 0.00142 0.00000 0.03544 0.03534 4.69075 R13 4.52961 0.00220 0.00000 0.17144 0.17237 4.70198 R14 2.02606 0.00011 0.00000 0.00016 0.00016 2.02622 R15 2.62093 -0.00116 0.00000 -0.00172 -0.00140 2.61953 R16 2.60542 0.00031 0.00000 -0.00399 -0.00372 2.60170 R17 2.02619 0.00008 0.00000 -0.00023 -0.00023 2.02596 R18 2.59900 0.00069 0.00000 0.00182 0.00189 2.60089 R19 2.02101 0.00054 0.00000 -0.00016 0.00016 2.02117 R20 2.68596 0.00566 0.00000 -0.00217 -0.00217 2.68379 R21 2.01784 0.00154 0.00000 -0.00108 -0.00026 2.01758 R22 2.71590 -0.00718 0.00000 0.00335 0.00335 2.71925 R23 2.15617 -0.00070 0.00000 -0.00007 -0.00007 2.15611 R24 2.15515 0.00065 0.00000 0.00026 0.00026 2.15541 A1 2.01767 -0.00015 0.00000 -0.00301 -0.00386 2.01381 A2 2.10154 -0.00024 0.00000 -0.01356 -0.01302 2.08852 A3 1.34164 -0.00020 0.00000 -0.03523 -0.03358 1.30806 A4 2.09385 0.00025 0.00000 -0.00013 -0.00049 2.09336 A5 2.03753 0.00050 0.00000 0.00267 0.00116 2.03869 A6 1.87921 0.00008 0.00000 0.02660 0.02330 1.90251 A7 1.67036 -0.00008 0.00000 0.06229 0.06087 1.73123 A8 2.09243 0.00013 0.00000 -0.00359 -0.00326 2.08917 A9 2.09669 0.00002 0.00000 -0.00267 -0.00254 2.09415 A10 1.92129 -0.00055 0.00000 -0.01719 -0.01989 1.90140 A11 1.76498 -0.00087 0.00000 -0.05323 -0.05427 1.71071 A12 2.01609 -0.00026 0.00000 -0.00056 -0.00087 2.01522 A13 1.30192 0.00038 0.00000 0.01281 0.01355 1.31547 A14 1.98787 0.00083 0.00000 0.06019 0.06012 2.04798 A15 2.07233 0.00005 0.00000 0.00113 0.00147 2.07380 A16 2.07510 0.00005 0.00000 0.00060 0.00093 2.07603 A17 2.11261 -0.00002 0.00000 0.00544 0.00411 2.11672 A18 2.07198 0.00019 0.00000 0.00073 0.00111 2.07309 A19 2.11423 -0.00043 0.00000 0.00483 0.00336 2.11759 A20 2.07537 0.00030 0.00000 0.00022 0.00081 2.07618 A21 1.80087 0.00032 0.00000 -0.01948 -0.02014 1.78073 A22 1.78226 0.00039 0.00000 0.01264 0.01272 1.79498 A23 0.76319 -0.00027 0.00000 -0.01658 -0.01673 0.74647 A24 2.24135 0.00034 0.00000 -0.01472 -0.01699 2.22436 A25 1.22090 -0.00003 0.00000 0.01638 0.01721 1.23811 A26 1.58186 0.00017 0.00000 -0.01706 -0.01626 1.56560 A27 1.66415 0.00030 0.00000 -0.04516 -0.04430 1.61985 A28 1.95281 -0.00051 0.00000 -0.01946 -0.02111 1.93170 A29 1.47954 0.00061 0.00000 0.04991 0.04975 1.52929 A30 2.10786 -0.00040 0.00000 0.00373 0.00406 2.11192 A31 2.09877 -0.00018 0.00000 0.00287 0.00314 2.10191 A32 1.98942 0.00043 0.00000 0.00270 0.00191 1.99133 A33 1.75166 0.00071 0.00000 0.04147 0.04085 1.79251 A34 1.79489 0.00003 0.00000 0.00371 0.00326 1.79816 A35 0.74366 0.00012 0.00000 0.00390 0.00386 0.74752 A36 2.19541 0.00083 0.00000 0.04091 0.03678 2.23220 A37 1.28343 -0.00054 0.00000 -0.06646 -0.06468 1.21874 A38 1.54539 0.00005 0.00000 0.03899 0.03946 1.58484 A39 1.56507 0.00081 0.00000 0.08302 0.08355 1.64862 A40 1.95605 -0.00035 0.00000 -0.02812 -0.03039 1.92566 A41 1.55169 -0.00015 0.00000 -0.03645 -0.03583 1.51586 A42 2.11287 0.00006 0.00000 -0.00152 -0.00069 2.11218 A43 2.10281 -0.00022 0.00000 -0.00374 -0.00413 2.09868 A44 1.99427 0.00001 0.00000 -0.00441 -0.00511 1.98916 A45 3.12442 -0.00014 0.00000 -0.00143 -0.00143 3.12299 A46 3.12108 -0.00015 0.00000 0.00200 0.00200 3.12308 A47 3.13564 0.00005 0.00000 0.00140 0.00140 3.13704 A48 3.14810 -0.00024 0.00000 -0.00044 -0.00044 3.14766 D1 -0.03564 0.00005 0.00000 0.05021 0.05047 0.01483 D2 2.67361 -0.00030 0.00000 0.03215 0.03314 2.70675 D3 -1.86444 0.00020 0.00000 0.08843 0.08925 -1.77519 D4 -1.40587 0.00007 0.00000 0.06479 0.06484 -1.34103 D5 -2.76655 0.00049 0.00000 0.09754 0.09688 -2.66966 D6 -0.05729 0.00014 0.00000 0.07948 0.07955 0.02226 D7 1.68784 0.00064 0.00000 0.13576 0.13567 1.82351 D8 2.14641 0.00051 0.00000 0.11211 0.11126 2.25767 D9 1.74143 0.00018 0.00000 0.07792 0.07725 1.81868 D10 -1.83250 -0.00017 0.00000 0.05986 0.05992 -1.77258 D11 -0.08736 0.00033 0.00000 0.11614 0.11604 0.02867 D12 0.37121 0.00020 0.00000 0.09249 0.09163 0.46283 D13 1.32760 -0.00022 0.00000 0.04570 0.04582 1.37342 D14 -2.24633 -0.00057 0.00000 0.02764 0.02849 -2.21784 D15 -0.50120 -0.00007 0.00000 0.08392 0.08460 -0.41659 D16 -0.04263 -0.00020 0.00000 0.06028 0.06019 0.01757 D17 0.96796 -0.00013 0.00000 -0.11391 -0.11400 0.85396 D18 -3.13720 -0.00008 0.00000 -0.09981 -0.09987 3.04611 D19 -0.80894 -0.00036 0.00000 -0.09532 -0.09495 -0.90389 D20 -2.99783 -0.00047 0.00000 -0.09569 -0.09526 -3.09310 D21 0.01149 -0.00020 0.00000 -0.00960 -0.00935 0.00214 D22 2.92882 0.00012 0.00000 0.01995 0.01968 2.94850 D23 -2.89806 -0.00061 0.00000 -0.04503 -0.04429 -2.94235 D24 0.01926 -0.00030 0.00000 -0.01548 -0.01526 0.00401 D25 -1.89666 -0.00024 0.00000 -0.02775 -0.02750 -1.92416 D26 -1.99963 -0.00004 0.00000 0.01673 0.01664 -1.98299 D27 -1.44884 -0.00046 0.00000 -0.05652 -0.05667 -1.50552 D28 2.74971 0.00013 0.00000 -0.00067 -0.00064 2.74907 D29 0.07058 0.00040 0.00000 -0.02463 -0.02465 0.04594 D30 1.01254 0.00018 0.00000 0.00780 0.00755 1.02009 D31 0.90957 0.00038 0.00000 0.05229 0.05169 0.96126 D32 1.46036 -0.00005 0.00000 -0.02097 -0.02162 1.43873 D33 -0.62428 0.00054 0.00000 0.03488 0.03441 -0.58986 D34 2.97978 0.00081 0.00000 0.01093 0.01041 2.99019 D35 -1.04899 0.00010 0.00000 0.02869 0.02860 -1.02039 D36 -1.02930 0.00028 0.00000 0.09161 0.09291 -0.93639 D37 -1.45331 -0.00003 0.00000 0.00308 0.00430 -1.44901 D38 0.56779 0.00009 0.00000 0.02416 0.02476 0.59255 D39 -2.99856 -0.00034 0.00000 -0.00358 -0.00296 -3.00152 D40 1.86791 0.00040 0.00000 0.05836 0.05772 1.92563 D41 1.88760 0.00059 0.00000 0.12128 0.12203 2.00964 D42 1.46359 0.00027 0.00000 0.03276 0.03343 1.49702 D43 -2.79849 0.00040 0.00000 0.05383 0.05388 -2.74461 D44 -0.08166 -0.00004 0.00000 0.02609 0.02616 -0.05549 Item Value Threshold Converged? Maximum Force 0.007183 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.274142 0.001800 NO RMS Displacement 0.055035 0.001200 NO Predicted change in Energy=-1.086319D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.743198 1.984088 -1.582296 2 1 0 2.722879 1.731651 -1.226314 3 1 0 1.335314 1.318147 -2.314690 4 6 0 1.314510 3.289746 -1.527295 5 1 0 1.967958 4.047843 -1.141592 6 1 0 0.558699 3.633790 -2.203287 7 6 0 -0.952654 2.508051 0.003749 8 1 0 -1.958207 2.753289 -0.276250 9 6 0 -0.540461 1.186888 -0.074779 10 1 0 -1.238461 0.447805 -0.415273 11 6 0 -0.050036 3.527589 0.206943 12 1 0 0.820751 3.380381 0.810279 13 6 0 0.786017 0.842363 0.051901 14 1 0 1.436366 1.386814 0.700369 15 6 0 1.211665 -0.508272 -0.203491 16 7 0 1.557796 -1.572695 -0.424830 17 6 0 -0.460434 4.883160 0.102185 18 7 0 -0.778856 5.973551 -0.000810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072484 0.000000 3 H 1.070629 1.811321 0.000000 4 C 1.375334 2.121734 2.123117 0.000000 5 H 2.122222 2.437587 3.037703 1.072601 0.000000 6 H 2.123719 3.042414 2.444942 1.070785 1.812359 7 C 3.171387 3.952897 3.467828 2.845203 3.494673 8 H 3.999729 4.884560 4.130636 3.544514 4.223678 9 C 2.850129 3.503168 2.924545 3.157964 3.951622 10 H 3.551393 4.242435 3.315056 3.978804 4.875339 11 C 2.966389 3.601205 3.627597 2.219490 2.482238 12 H 2.919753 3.237917 3.779287 2.390871 2.360378 13 C 2.211409 2.485175 2.475651 2.960211 3.618910 14 H 2.379378 2.342249 3.017533 2.932318 3.279708 15 C 2.897497 2.889150 2.794325 4.023429 4.712770 16 N 3.744971 3.594231 3.460929 4.991789 5.680883 17 C 4.012243 4.672301 4.666403 2.888702 2.853388 18 N 4.977718 5.635399 5.612178 3.730301 3.543264 6 7 8 9 10 6 H 0.000000 7 C 2.902152 0.000000 8 H 3.289920 1.072230 0.000000 9 C 3.424329 1.386196 2.122311 0.000000 10 H 4.071520 2.121762 2.419218 1.072093 0.000000 11 C 2.488181 1.376760 2.115215 2.408063 3.359253 12 H 3.035534 2.134577 3.049000 2.729036 3.787127 13 C 3.595776 2.408280 3.360072 1.376332 2.114814 14 H 3.774972 2.729445 3.787369 2.132761 3.046489 15 C 4.645667 3.718256 4.548754 2.441328 2.638570 16 N 5.591832 4.810252 5.576602 3.484325 3.449865 17 C 2.813318 2.427574 2.631138 3.701371 4.532710 18 N 3.480581 3.469859 3.440469 4.793167 5.560296 11 12 13 14 15 11 C 0.000000 12 H 1.069558 0.000000 13 C 2.816640 2.649128 0.000000 14 H 2.652504 2.089347 1.067657 0.000000 15 C 4.248355 4.037594 1.438964 2.111588 0.000000 16 N 5.384902 5.157683 2.579811 3.168519 1.140962 17 C 1.420201 2.097898 4.228972 4.022451 5.653043 18 N 2.560678 3.152957 5.364764 5.141694 6.783604 16 17 18 16 N 0.000000 17 C 6.784472 0.000000 18 N 7.911104 1.140594 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.685964 1.639306 0.276495 2 1 0 -1.197755 2.129524 -0.528476 3 1 0 -1.239456 1.556063 1.189164 4 6 0 0.689064 1.631615 0.304444 5 1 0 1.239164 2.127486 -0.471426 6 1 0 1.204791 1.521885 1.236412 7 6 0 0.696927 -1.211805 0.404848 8 1 0 1.213582 -1.767197 1.162664 9 6 0 -0.689261 -1.207816 0.407358 10 1 0 -1.205615 -1.758755 1.168428 11 6 0 1.412795 -0.347416 -0.392543 12 1 0 1.046842 -0.053389 -1.353574 13 6 0 -1.403841 -0.343231 -0.390237 14 1 0 -1.042502 -0.057183 -1.353305 15 6 0 -2.831588 -0.236498 -0.246137 16 7 0 -3.961020 -0.132700 -0.122020 17 6 0 2.821453 -0.236633 -0.249784 18 7 0 3.950082 -0.127810 -0.126058 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4723941 0.6894867 0.6047408 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 442.3188062682 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.043006214 A.U. after 14 cycles Convg = 0.6428D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000410908 0.000739347 -0.001354591 2 1 0.000752641 -0.000361466 0.000089508 3 1 -0.000315677 -0.000313487 0.000352996 4 6 0.000633175 -0.000436186 -0.000624520 5 1 0.000038758 0.000660612 0.000398719 6 1 -0.000001933 0.000098180 0.000211324 7 6 -0.000060917 -0.000904074 0.000704371 8 1 0.000203849 0.000038726 -0.000796306 9 6 -0.001128277 -0.000438399 0.000973886 10 1 0.000090156 0.000076590 -0.000649523 11 6 0.001189286 -0.004711525 0.000146723 12 1 0.000761568 -0.000972420 -0.000098981 13 6 0.001336160 -0.007650193 -0.001606645 14 1 0.001054300 0.001301002 0.000970850 15 6 -0.002081285 0.006514117 0.001260632 16 7 -0.000264308 0.000770658 0.000144321 17 6 -0.001582036 0.005054278 -0.000019977 18 7 -0.000214553 0.000534242 -0.000102788 ------------------------------------------------------------------- Cartesian Forces: Max 0.007650193 RMS 0.001822154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007780784 RMS 0.000955485 Search for a saddle point. Step number 24 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 23 24 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 --- -0.05293 0.00257 0.00930 0.00990 0.01113 Eigenvalues --- 0.01273 0.01505 0.01768 0.01921 0.02179 Eigenvalues --- 0.02230 0.02445 0.02913 0.03803 0.03855 Eigenvalues --- 0.06008 0.06694 0.08519 0.08552 0.09179 Eigenvalues --- 0.09680 0.10579 0.11028 0.12378 0.12632 Eigenvalues --- 0.13109 0.13774 0.14191 0.15820 0.16002 Eigenvalues --- 0.16214 0.18114 0.29499 0.29880 0.32033 Eigenvalues --- 0.33108 0.33719 0.34997 0.35221 0.39162 Eigenvalues --- 0.40055 0.40249 0.41496 0.50316 0.51131 Eigenvalues --- 0.53468 1.32397 1.32497 Eigenvectors required to have negative eigenvalues: R4 R10 R6 R7 D2 1 0.42695 0.40361 0.22203 0.20730 0.19726 D5 R13 R12 D38 D43 1 -0.19501 0.19386 0.19377 -0.18695 -0.17888 RFO step: Lambda0=1.172615410D-05 Lambda=-4.15975712D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01407375 RMS(Int)= 0.00013132 Iteration 2 RMS(Cart)= 0.00012368 RMS(Int)= 0.00006120 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02670 0.00053 0.00000 0.00200 0.00207 2.02877 R2 2.02320 0.00011 0.00000 0.00026 0.00033 2.02352 R3 2.59900 -0.00035 0.00000 0.00177 0.00177 2.60077 R4 4.17896 0.00033 0.00000 -0.00193 -0.00210 4.17686 R5 4.49637 0.00033 0.00000 0.01274 0.01270 4.50907 R6 4.69630 0.00037 0.00000 -0.00368 -0.00372 4.69258 R7 4.67830 -0.00008 0.00000 -0.00371 -0.00365 4.67465 R8 2.02692 0.00050 0.00000 0.00235 0.00236 2.02928 R9 2.02349 -0.00007 0.00000 -0.00028 -0.00030 2.02319 R10 4.19423 0.00013 0.00000 -0.01474 -0.01474 4.17949 R11 4.51809 -0.00005 0.00000 -0.00590 -0.00587 4.51222 R12 4.69075 0.00017 0.00000 -0.00011 -0.00011 4.69064 R13 4.70198 -0.00006 0.00000 -0.02368 -0.02362 4.67836 R14 2.02622 0.00003 0.00000 -0.00013 -0.00013 2.02609 R15 2.61953 -0.00056 0.00000 -0.00233 -0.00233 2.61720 R16 2.60170 0.00059 0.00000 0.00243 0.00240 2.60410 R17 2.02596 0.00009 0.00000 0.00017 0.00017 2.02614 R18 2.60089 0.00027 0.00000 0.00388 0.00391 2.60480 R19 2.02117 0.00073 0.00000 0.00289 0.00286 2.02403 R20 2.68379 0.00586 0.00000 0.01563 0.01563 2.69942 R21 2.01758 0.00155 0.00000 0.00567 0.00581 2.02339 R22 2.71925 -0.00778 0.00000 -0.02255 -0.02255 2.69669 R23 2.15611 -0.00083 0.00000 -0.00050 -0.00050 2.15560 R24 2.15541 0.00058 0.00000 0.00027 0.00027 2.15568 A1 2.01381 -0.00013 0.00000 -0.00103 -0.00103 2.01278 A2 2.08852 0.00013 0.00000 0.00227 0.00223 2.09075 A3 1.30806 -0.00005 0.00000 0.01041 0.01056 1.31863 A4 2.09336 0.00015 0.00000 0.00071 0.00076 2.09412 A5 2.03869 0.00016 0.00000 0.00311 0.00297 2.04165 A6 1.90251 -0.00005 0.00000 -0.00192 -0.00209 1.90042 A7 1.73123 -0.00042 0.00000 -0.01505 -0.01513 1.71610 A8 2.08917 0.00029 0.00000 0.00257 0.00260 2.09177 A9 2.09415 0.00009 0.00000 -0.00013 -0.00012 2.09402 A10 1.90140 -0.00021 0.00000 -0.00229 -0.00238 1.89902 A11 1.71071 -0.00054 0.00000 -0.00026 -0.00030 1.71041 A12 2.01522 -0.00023 0.00000 -0.00198 -0.00200 2.01323 A13 1.31547 0.00014 0.00000 0.00492 0.00492 1.32039 A14 2.04798 0.00015 0.00000 -0.00452 -0.00450 2.04348 A15 2.07380 0.00002 0.00000 0.00311 0.00314 2.07694 A16 2.07603 -0.00010 0.00000 0.00098 0.00100 2.07702 A17 2.11672 0.00007 0.00000 -0.00476 -0.00482 2.11189 A18 2.07309 0.00034 0.00000 0.00333 0.00330 2.07638 A19 2.11759 -0.00059 0.00000 -0.00570 -0.00572 2.11186 A20 2.07618 0.00023 0.00000 0.00039 0.00038 2.07656 A21 1.78073 0.00021 0.00000 0.00451 0.00451 1.78523 A22 1.79498 0.00005 0.00000 0.00203 0.00204 1.79702 A23 0.74647 0.00002 0.00000 0.00191 0.00189 0.74835 A24 2.22436 0.00033 0.00000 0.00460 0.00457 2.22893 A25 1.23811 0.00005 0.00000 0.00236 0.00237 1.24048 A26 1.56560 -0.00015 0.00000 0.00333 0.00334 1.56894 A27 1.61985 0.00019 0.00000 0.00681 0.00685 1.62671 A28 1.93170 -0.00018 0.00000 0.00536 0.00536 1.93705 A29 1.52929 0.00011 0.00000 -0.00180 -0.00182 1.52747 A30 2.11192 -0.00059 0.00000 -0.00661 -0.00663 2.10529 A31 2.10191 0.00003 0.00000 -0.00028 -0.00029 2.10162 A32 1.99133 0.00054 0.00000 0.00259 0.00256 1.99389 A33 1.79251 0.00035 0.00000 -0.00398 -0.00401 1.78850 A34 1.79816 -0.00007 0.00000 -0.00243 -0.00244 1.79572 A35 0.74752 0.00007 0.00000 0.00080 0.00083 0.74835 A36 2.23220 0.00047 0.00000 -0.00077 -0.00100 2.23120 A37 1.21874 -0.00009 0.00000 0.01759 0.01769 1.23644 A38 1.58484 -0.00023 0.00000 -0.01324 -0.01319 1.57166 A39 1.64862 0.00017 0.00000 -0.01493 -0.01493 1.63370 A40 1.92566 -0.00020 0.00000 0.01067 0.01047 1.93612 A41 1.51586 -0.00002 0.00000 0.00644 0.00652 1.52238 A42 2.11218 -0.00013 0.00000 -0.00622 -0.00612 2.10606 A43 2.09868 -0.00024 0.00000 0.00212 0.00209 2.10077 A44 1.98916 0.00038 0.00000 0.00410 0.00404 1.99320 A45 3.12299 -0.00003 0.00000 0.00014 0.00014 3.12313 A46 3.12308 -0.00008 0.00000 -0.00043 -0.00043 3.12265 A47 3.13704 0.00003 0.00000 0.00034 0.00034 3.13739 A48 3.14766 -0.00013 0.00000 -0.00138 -0.00138 3.14628 D1 0.01483 -0.00006 0.00000 -0.01324 -0.01322 0.00160 D2 2.70675 0.00027 0.00000 -0.01257 -0.01253 2.69422 D3 -1.77519 0.00006 0.00000 -0.02130 -0.02125 -1.79643 D4 -1.34103 0.00007 0.00000 -0.01882 -0.01878 -1.35980 D5 -2.66966 -0.00040 0.00000 -0.01778 -0.01781 -2.68747 D6 0.02226 -0.00008 0.00000 -0.01711 -0.01711 0.00515 D7 1.82351 -0.00028 0.00000 -0.02584 -0.02583 1.79768 D8 2.25767 -0.00027 0.00000 -0.02336 -0.02336 2.23431 D9 1.81868 -0.00015 0.00000 -0.01539 -0.01545 1.80323 D10 -1.77258 0.00018 0.00000 -0.01472 -0.01476 -1.78734 D11 0.02867 -0.00003 0.00000 -0.02345 -0.02347 0.00520 D12 0.46283 -0.00002 0.00000 -0.02097 -0.02100 0.44183 D13 1.37342 -0.00035 0.00000 -0.00940 -0.00931 1.36411 D14 -2.21784 -0.00002 0.00000 -0.00873 -0.00862 -2.22646 D15 -0.41659 -0.00023 0.00000 -0.01746 -0.01733 -0.43393 D16 0.01757 -0.00022 0.00000 -0.01497 -0.01486 0.00270 D17 0.85396 0.00040 0.00000 0.02733 0.02738 0.88134 D18 3.04611 0.00025 0.00000 0.02685 0.02687 3.07298 D19 -0.90389 -0.00002 0.00000 0.01218 0.01222 -0.89167 D20 -3.09310 -0.00017 0.00000 0.00969 0.00971 -3.08339 D21 0.00214 0.00002 0.00000 0.00007 0.00011 0.00225 D22 2.94850 -0.00007 0.00000 -0.01156 -0.01158 2.93692 D23 -2.94235 0.00005 0.00000 0.00389 0.00396 -2.93840 D24 0.00401 -0.00005 0.00000 -0.00775 -0.00774 -0.00373 D25 -1.92416 0.00016 0.00000 0.01321 0.01321 -1.91095 D26 -1.98299 0.00026 0.00000 0.00907 0.00903 -1.97396 D27 -1.50552 0.00015 0.00000 0.01702 0.01703 -1.48849 D28 2.74907 0.00045 0.00000 0.00809 0.00812 2.75719 D29 0.04594 0.00039 0.00000 0.01891 0.01892 0.06486 D30 1.02009 0.00015 0.00000 0.00963 0.00960 1.02969 D31 0.96126 0.00025 0.00000 0.00548 0.00542 0.96668 D32 1.43873 0.00014 0.00000 0.01344 0.01342 1.45215 D33 -0.58986 0.00044 0.00000 0.00450 0.00451 -0.58536 D34 2.99019 0.00038 0.00000 0.01533 0.01531 3.00550 D35 -1.02039 -0.00006 0.00000 -0.00313 -0.00310 -1.02349 D36 -0.93639 -0.00028 0.00000 -0.01855 -0.01857 -0.95496 D37 -1.44901 -0.00006 0.00000 0.00072 0.00086 -1.44815 D38 0.59255 -0.00023 0.00000 0.00075 0.00081 0.59336 D39 -3.00152 -0.00011 0.00000 0.00179 0.00187 -2.99965 D40 1.92563 -0.00014 0.00000 -0.01447 -0.01447 1.91115 D41 2.00964 -0.00036 0.00000 -0.02989 -0.02995 1.97969 D42 1.49702 -0.00014 0.00000 -0.01062 -0.01052 1.48650 D43 -2.74461 -0.00031 0.00000 -0.01059 -0.01056 -2.75517 D44 -0.05549 -0.00019 0.00000 -0.00955 -0.00950 -0.06500 Item Value Threshold Converged? Maximum Force 0.007781 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.061401 0.001800 NO RMS Displacement 0.014095 0.001200 NO Predicted change in Energy=-2.050508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.731531 1.979559 -1.590672 2 1 0 2.713929 1.711665 -1.250524 3 1 0 1.302822 1.320218 -2.317372 4 6 0 1.318328 3.290585 -1.522924 5 1 0 1.980380 4.040106 -1.131700 6 1 0 0.565008 3.649415 -2.193741 7 6 0 -0.954765 2.503033 -0.006199 8 1 0 -1.955994 2.751458 -0.298350 9 6 0 -0.542922 1.182582 -0.076342 10 1 0 -1.234787 0.440564 -0.423204 11 6 0 -0.047647 3.519398 0.201410 12 1 0 0.818783 3.361351 0.810927 13 6 0 0.787238 0.845843 0.055057 14 1 0 1.430090 1.403235 0.705072 15 6 0 1.220442 -0.491536 -0.190220 16 7 0 1.574741 -1.554288 -0.405204 17 6 0 -0.457108 4.884654 0.106836 18 7 0 -0.774024 5.976347 0.011667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073580 0.000000 3 H 1.070801 1.811800 0.000000 4 C 1.376268 2.124827 2.124555 0.000000 5 H 2.125661 2.444147 3.043468 1.073849 0.000000 6 H 2.124356 3.043418 2.446388 1.070629 1.812139 7 C 3.162399 3.953976 3.440534 2.843879 3.499203 8 H 3.982934 4.878113 4.092039 3.537150 4.224941 9 C 2.846314 3.502243 2.906532 3.162361 3.955537 10 H 3.539849 4.229954 3.286506 3.981256 4.878111 11 C 2.957725 3.605871 3.606164 2.211690 2.482178 12 H 2.917213 3.250018 3.766533 2.387763 2.363010 13 C 2.210300 2.483208 2.473718 2.957844 3.610443 14 H 2.386096 2.359603 3.026261 2.922079 3.260313 15 C 2.885964 2.865108 2.795356 4.011249 4.690381 16 N 3.730682 3.560725 3.463107 4.978738 5.655934 17 C 4.013883 4.686765 4.656108 2.889524 2.861569 18 N 4.981929 5.652120 5.605109 3.734465 3.555708 6 7 8 9 10 6 H 0.000000 7 C 2.899869 0.000000 8 H 3.279373 1.072160 0.000000 9 C 3.434553 1.384964 2.123072 0.000000 10 H 4.082987 2.122754 2.424037 1.072185 0.000000 11 C 2.475681 1.378029 2.116904 2.404819 3.358372 12 H 3.029094 2.133044 3.049894 2.718183 3.777727 13 C 3.600902 2.405121 3.358807 1.378399 2.116972 14 H 3.767865 2.720845 3.780228 2.133559 3.049805 15 C 4.646630 3.705784 4.540754 2.434151 2.636521 16 N 5.594367 4.797860 5.569287 3.476075 3.445752 17 C 2.804138 2.435685 2.638439 3.707595 4.542650 18 N 3.474398 3.478059 3.448634 4.800140 5.571922 11 12 13 14 15 11 C 0.000000 12 H 1.071069 0.000000 13 C 2.804701 2.626807 0.000000 14 H 2.629739 2.054050 1.070731 0.000000 15 C 4.224810 4.001046 1.427028 2.106101 0.000000 16 N 5.361195 5.119956 2.567611 3.162369 1.140695 17 C 1.428471 2.108103 4.226473 4.004958 5.639667 18 N 2.569090 3.164499 5.362974 5.123698 6.771423 16 17 18 16 N 0.000000 17 C 6.771305 0.000000 18 N 7.899427 1.140739 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.689220 1.632925 0.293990 2 1 0 -1.218971 2.129085 -0.497061 3 1 0 -1.228449 1.532373 1.213630 4 6 0 0.687035 1.632437 0.300042 5 1 0 1.225147 2.129318 -0.485257 6 1 0 1.217912 1.526772 1.223758 7 6 0 0.692414 -1.208977 0.418293 8 1 0 1.211734 -1.752340 1.182877 9 6 0 -0.692548 -1.210764 0.416171 10 1 0 -1.212302 -1.753928 1.180638 11 6 0 1.402321 -0.344560 -0.386555 12 1 0 1.025965 -0.061335 -1.348495 13 6 0 -1.402379 -0.344932 -0.387855 14 1 0 -1.028083 -0.062491 -1.350452 15 6 0 -2.819052 -0.235315 -0.255819 16 7 0 -3.948861 -0.129004 -0.139994 17 6 0 2.820615 -0.235125 -0.256193 18 7 0 3.950565 -0.128367 -0.141733 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4689998 0.6914957 0.6069312 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 442.6777943573 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.043196874 A.U. after 13 cycles Convg = 0.3255D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024119 -0.000502649 0.000079774 2 1 -0.000010698 0.000050046 -0.000102895 3 1 0.000061876 0.000146140 -0.000015751 4 6 -0.000233510 0.000514443 0.000484825 5 1 -0.000101956 -0.000234572 -0.000182935 6 1 0.000150028 0.000035029 -0.000172654 7 6 -0.000239216 -0.000010042 0.000640504 8 1 0.000032704 -0.000066520 -0.000238269 9 6 0.000066062 0.000008697 -0.000246323 10 1 -0.000012379 0.000075276 -0.000169668 11 6 0.000469628 0.000084055 0.000165029 12 1 -0.000435990 0.000422778 -0.000474261 13 6 -0.000132666 0.000838078 0.000404674 14 1 -0.000051523 -0.000212879 -0.000381950 15 6 0.000143378 -0.000468017 0.000166965 16 7 0.000054419 -0.000121510 -0.000066119 17 6 0.000237466 -0.000563332 0.000100170 18 7 -0.000021742 0.000004981 0.000008883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838078 RMS 0.000280032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000602685 RMS 0.000129221 Search for a saddle point. Step number 25 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 23 24 25 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 0 Eigenvalues --- -0.05071 0.00067 0.00915 0.01027 0.01114 Eigenvalues --- 0.01280 0.01439 0.01796 0.01959 0.02176 Eigenvalues --- 0.02199 0.02421 0.02902 0.03804 0.03864 Eigenvalues --- 0.05988 0.06881 0.08515 0.08607 0.09183 Eigenvalues --- 0.09638 0.10561 0.11159 0.12366 0.12675 Eigenvalues --- 0.13096 0.13748 0.14047 0.15802 0.15968 Eigenvalues --- 0.16252 0.18098 0.29635 0.29978 0.32021 Eigenvalues --- 0.33196 0.33727 0.35108 0.36128 0.39418 Eigenvalues --- 0.40070 0.40253 0.41509 0.50437 0.51076 Eigenvalues --- 0.53605 1.32404 1.32503 Eigenvectors required to have negative eigenvalues: R4 R10 R6 D2 D5 1 0.42232 0.41121 0.21353 0.21266 -0.20467 R12 R7 R13 D38 D33 1 0.19427 0.18894 0.18239 -0.17236 0.16706 RFO step: Lambda0=5.275117930D-07 Lambda=-2.10973295D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01098739 RMS(Int)= 0.00010729 Iteration 2 RMS(Cart)= 0.00010815 RMS(Int)= 0.00004458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02877 -0.00004 0.00000 -0.00046 -0.00042 2.02835 R2 2.02352 -0.00012 0.00000 -0.00048 -0.00046 2.02306 R3 2.60077 0.00033 0.00000 0.00093 0.00093 2.60170 R4 4.17686 -0.00001 0.00000 0.00034 0.00027 4.17713 R5 4.50907 -0.00011 0.00000 0.00521 0.00519 4.51426 R6 4.69258 0.00001 0.00000 -0.00469 -0.00470 4.68789 R7 4.67465 0.00005 0.00000 0.00821 0.00826 4.68291 R8 2.02928 -0.00026 0.00000 -0.00120 -0.00116 2.02812 R9 2.02319 -0.00004 0.00000 -0.00006 -0.00003 2.02316 R10 4.17949 -0.00006 0.00000 0.00449 0.00442 4.18391 R11 4.51222 -0.00018 0.00000 -0.00489 -0.00491 4.50731 R12 4.69064 -0.00002 0.00000 0.01420 0.01418 4.70482 R13 4.67836 0.00012 0.00000 -0.00326 -0.00321 4.67515 R14 2.02609 0.00002 0.00000 0.00007 0.00007 2.02616 R15 2.61720 -0.00009 0.00000 0.00008 0.00009 2.61729 R16 2.60410 0.00008 0.00000 -0.00069 -0.00068 2.60342 R17 2.02614 0.00001 0.00000 0.00004 0.00004 2.02617 R18 2.60480 -0.00003 0.00000 -0.00076 -0.00077 2.60402 R19 2.02403 -0.00058 0.00000 -0.00337 -0.00330 2.02073 R20 2.69942 -0.00060 0.00000 -0.00154 -0.00154 2.69788 R21 2.02339 -0.00031 0.00000 -0.00167 -0.00165 2.02174 R22 2.69669 0.00060 0.00000 0.00307 0.00307 2.69977 R23 2.15560 0.00014 0.00000 0.00015 0.00015 2.15575 R24 2.15568 0.00001 0.00000 0.00003 0.00003 2.15572 A1 2.01278 0.00005 0.00000 0.00050 0.00048 2.01325 A2 2.09075 -0.00002 0.00000 -0.00003 -0.00002 2.09073 A3 1.31863 0.00000 0.00000 0.00493 0.00498 1.32360 A4 2.09412 -0.00006 0.00000 -0.00075 -0.00072 2.09340 A5 2.04165 -0.00001 0.00000 0.00569 0.00567 2.04732 A6 1.90042 0.00000 0.00000 -0.00100 -0.00113 1.89930 A7 1.71610 0.00008 0.00000 -0.00866 -0.00873 1.70737 A8 2.09177 -0.00008 0.00000 -0.00132 -0.00135 2.09041 A9 2.09402 -0.00001 0.00000 0.00006 0.00010 2.09413 A10 1.89902 -0.00006 0.00000 0.00051 0.00040 1.89941 A11 1.71041 0.00014 0.00000 0.01060 0.01054 1.72095 A12 2.01323 0.00004 0.00000 0.00027 0.00027 2.01349 A13 1.32039 0.00000 0.00000 -0.00297 -0.00289 1.31750 A14 2.04348 -0.00005 0.00000 -0.00681 -0.00687 2.03661 A15 2.07694 -0.00009 0.00000 -0.00111 -0.00111 2.07583 A16 2.07702 0.00005 0.00000 0.00047 0.00047 2.07750 A17 2.11189 0.00002 0.00000 0.00024 0.00022 2.11211 A18 2.07638 -0.00008 0.00000 -0.00070 -0.00069 2.07569 A19 2.11186 0.00005 0.00000 0.00016 0.00012 2.11198 A20 2.07656 0.00003 0.00000 0.00049 0.00051 2.07707 A21 1.78523 0.00000 0.00000 0.00226 0.00223 1.78746 A22 1.79702 -0.00001 0.00000 0.00088 0.00089 1.79790 A23 0.74835 -0.00006 0.00000 -0.00111 -0.00110 0.74725 A24 2.22893 -0.00007 0.00000 -0.00079 -0.00092 2.22801 A25 1.24048 -0.00007 0.00000 -0.01142 -0.01136 1.22912 A26 1.56894 0.00007 0.00000 0.00903 0.00906 1.57800 A27 1.62671 0.00002 0.00000 0.01000 0.01002 1.63673 A28 1.93705 -0.00001 0.00000 -0.00589 -0.00601 1.93104 A29 1.52747 -0.00002 0.00000 -0.00604 -0.00601 1.52146 A30 2.10529 0.00030 0.00000 0.00384 0.00389 2.10918 A31 2.10162 -0.00003 0.00000 -0.00055 -0.00055 2.10107 A32 1.99389 -0.00028 0.00000 -0.00299 -0.00302 1.99087 A33 1.78850 -0.00005 0.00000 -0.00506 -0.00509 1.78341 A34 1.79572 0.00004 0.00000 0.00170 0.00170 1.79742 A35 0.74835 -0.00002 0.00000 -0.00034 -0.00034 0.74801 A36 2.23120 -0.00006 0.00000 -0.00319 -0.00333 2.22786 A37 1.23644 -0.00004 0.00000 0.00935 0.00940 1.24584 A38 1.57166 0.00004 0.00000 -0.00617 -0.00614 1.56552 A39 1.63370 -0.00005 0.00000 -0.01329 -0.01326 1.62044 A40 1.93612 -0.00003 0.00000 0.00390 0.00383 1.93995 A41 1.52238 0.00008 0.00000 0.00934 0.00936 1.53175 A42 2.10606 0.00013 0.00000 0.00258 0.00261 2.10867 A43 2.10077 0.00003 0.00000 -0.00006 -0.00006 2.10071 A44 1.99320 -0.00016 0.00000 -0.00212 -0.00215 1.99105 A45 3.12313 -0.00009 0.00000 -0.00050 -0.00050 3.12262 A46 3.12265 0.00003 0.00000 0.00048 0.00048 3.12313 A47 3.13739 0.00000 0.00000 -0.00065 -0.00065 3.13674 A48 3.14628 -0.00003 0.00000 -0.00056 -0.00056 3.14572 D1 0.00160 0.00002 0.00000 -0.01368 -0.01368 -0.01208 D2 2.69422 -0.00010 0.00000 -0.01612 -0.01608 2.67814 D3 -1.79643 -0.00001 0.00000 -0.02078 -0.02072 -1.81715 D4 -1.35980 -0.00005 0.00000 -0.01614 -0.01617 -1.37597 D5 -2.68747 0.00008 0.00000 -0.01310 -0.01314 -2.70061 D6 0.00515 -0.00003 0.00000 -0.01553 -0.01553 -0.01038 D7 1.79768 0.00006 0.00000 -0.02020 -0.02018 1.77751 D8 2.23431 0.00001 0.00000 -0.01555 -0.01562 2.21869 D9 1.80323 0.00003 0.00000 -0.01768 -0.01773 1.78550 D10 -1.78734 -0.00008 0.00000 -0.02012 -0.02013 -1.80746 D11 0.00520 0.00001 0.00000 -0.02478 -0.02477 -0.01957 D12 0.44183 -0.00004 0.00000 -0.02014 -0.02022 0.42161 D13 1.36411 0.00007 0.00000 -0.01280 -0.01279 1.35131 D14 -2.22646 -0.00005 0.00000 -0.01523 -0.01519 -2.24165 D15 -0.43393 0.00004 0.00000 -0.01990 -0.01983 -0.45376 D16 0.00270 0.00000 0.00000 -0.01525 -0.01528 -0.01258 D17 0.88134 -0.00001 0.00000 0.02330 0.02330 0.90465 D18 3.07298 0.00002 0.00000 0.02174 0.02174 3.09472 D19 -0.89167 0.00001 0.00000 0.02164 0.02163 -0.87004 D20 -3.08339 0.00006 0.00000 0.02088 0.02088 -3.06251 D21 0.00225 -0.00004 0.00000 -0.00243 -0.00242 -0.00017 D22 2.93692 -0.00001 0.00000 -0.00271 -0.00274 2.93418 D23 -2.93840 0.00006 0.00000 -0.00014 -0.00010 -2.93850 D24 -0.00373 0.00008 0.00000 -0.00042 -0.00042 -0.00415 D25 -1.91095 0.00011 0.00000 -0.00041 -0.00040 -1.91135 D26 -1.97396 0.00008 0.00000 -0.01127 -0.01122 -1.98518 D27 -1.48849 0.00010 0.00000 0.00326 0.00321 -1.48528 D28 2.75719 -0.00002 0.00000 0.00213 0.00213 2.75932 D29 0.06486 0.00009 0.00000 0.00209 0.00208 0.06694 D30 1.02969 0.00000 0.00000 -0.00287 -0.00291 1.02679 D31 0.96668 -0.00003 0.00000 -0.01373 -0.01372 0.95296 D32 1.45215 -0.00002 0.00000 0.00080 0.00070 1.45285 D33 -0.58536 -0.00013 0.00000 -0.00033 -0.00038 -0.58573 D34 3.00550 -0.00003 0.00000 -0.00038 -0.00043 3.00507 D35 -1.02349 -0.00007 0.00000 -0.00581 -0.00578 -1.02928 D36 -0.95496 -0.00007 0.00000 -0.01784 -0.01781 -0.97277 D37 -1.44815 -0.00003 0.00000 -0.00116 -0.00107 -1.44922 D38 0.59336 -0.00006 0.00000 -0.00471 -0.00467 0.58869 D39 -2.99965 -0.00010 0.00000 -0.00422 -0.00417 -3.00382 D40 1.91115 -0.00006 0.00000 -0.00624 -0.00624 1.90491 D41 1.97969 -0.00006 0.00000 -0.01826 -0.01827 1.96142 D42 1.48650 -0.00002 0.00000 -0.00158 -0.00153 1.48497 D43 -2.75517 -0.00005 0.00000 -0.00513 -0.00513 -2.76030 D44 -0.06500 -0.00009 0.00000 -0.00464 -0.00463 -0.06963 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.048569 0.001800 NO RMS Displacement 0.010988 0.001200 NO Predicted change in Energy=-1.025287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.722789 1.977016 -1.598291 2 1 0 2.705554 1.694625 -1.271912 3 1 0 1.277120 1.328904 -2.324531 4 6 0 1.326837 3.293090 -1.516806 5 1 0 1.998996 4.028045 -1.116955 6 1 0 0.580670 3.669752 -2.185811 7 6 0 -0.955092 2.501603 -0.007613 8 1 0 -1.955771 2.747199 -0.304147 9 6 0 -0.540535 1.181892 -0.076602 10 1 0 -1.230818 0.438947 -0.424686 11 6 0 -0.050827 3.519710 0.201508 12 1 0 0.814285 3.367985 0.811434 13 6 0 0.789636 0.847756 0.057017 14 1 0 1.433017 1.407086 0.703400 15 6 0 1.225329 -0.491605 -0.182430 16 7 0 1.581768 -1.554600 -0.393053 17 6 0 -0.463417 4.883043 0.105096 18 7 0 -0.783497 5.973740 0.008899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073357 0.000000 3 H 1.070558 1.811679 0.000000 4 C 1.376760 2.125071 2.124363 0.000000 5 H 2.124781 2.442967 3.043798 1.073237 0.000000 6 H 2.124846 3.041623 2.446192 1.070611 1.811761 7 C 3.158559 3.956008 3.424339 2.848037 3.505325 8 H 3.974896 4.875699 4.067566 3.541759 4.235730 9 C 2.840845 3.496964 2.894593 3.165189 3.953750 10 H 3.530836 4.217766 3.269738 3.985029 4.877762 11 C 2.960556 3.619329 3.597769 2.214027 2.489683 12 H 2.926935 3.273739 3.769130 2.385167 2.357521 13 C 2.210441 2.480722 2.478087 2.957222 3.599306 14 H 2.388843 2.367253 3.032949 2.915064 3.240903 15 C 2.888983 2.856159 2.811678 4.014322 4.679652 16 N 3.734274 3.548627 3.483965 4.982761 5.644824 17 C 4.015721 4.701547 4.643755 2.891976 2.878872 18 N 4.983807 5.667873 5.591560 3.737268 3.577086 6 7 8 9 10 6 H 0.000000 7 C 2.909928 0.000000 8 H 3.290181 1.072198 0.000000 9 C 3.448957 1.385010 2.122464 0.000000 10 H 4.101359 2.122386 2.422419 1.072204 0.000000 11 C 2.473983 1.377669 2.116902 2.404694 3.357916 12 H 3.021443 2.133578 3.050100 2.720872 3.780172 13 C 3.610762 2.404883 3.357914 1.377990 2.116931 14 H 3.767452 2.721502 3.780865 2.134016 3.050556 15 C 4.663262 3.707303 4.541373 2.435174 2.637665 16 N 5.613380 4.799688 5.570239 3.477457 3.447589 17 C 2.794718 2.434278 2.637505 3.706410 4.540877 18 N 3.462090 3.476414 3.447143 4.798765 5.569742 11 12 13 14 15 11 C 0.000000 12 H 1.069322 0.000000 13 C 2.804745 2.630837 0.000000 14 H 2.629994 2.059034 1.069860 0.000000 15 C 4.226894 4.006639 1.428654 2.105435 0.000000 16 N 5.363533 5.125588 2.569309 3.161632 1.140775 17 C 1.427656 2.104006 4.225635 4.004585 5.641044 18 N 2.568301 3.160211 5.362162 5.123436 6.772938 16 17 18 16 N 0.000000 17 C 6.773048 0.000000 18 N 7.901389 1.140756 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.689550 1.630576 0.306187 2 1 0 -1.235911 2.129840 -0.471193 3 1 0 -1.210961 1.520203 1.234650 4 6 0 0.687068 1.637869 0.287781 5 1 0 1.206747 2.133297 -0.509917 6 1 0 1.234918 1.542768 1.202671 7 6 0 0.692908 -1.207081 0.420217 8 1 0 1.211098 -1.747293 1.187849 9 6 0 -0.692100 -1.208046 0.418496 10 1 0 -1.211318 -1.749155 1.184809 11 6 0 1.403172 -0.345571 -0.386812 12 1 0 1.031036 -0.062970 -1.348634 13 6 0 -1.401572 -0.343912 -0.386972 14 1 0 -1.027994 -0.059120 -1.348186 15 6 0 -2.820360 -0.236948 -0.257928 16 7 0 -3.950631 -0.132092 -0.144530 17 6 0 2.820684 -0.237078 -0.256075 18 7 0 3.950757 -0.131684 -0.141387 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4663783 0.6911142 0.6066775 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 442.6149269348 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.043193477 A.U. after 12 cycles Convg = 0.4564D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020822 0.000493394 0.000157279 2 1 0.000035249 -0.000081174 0.000157051 3 1 0.000074652 -0.000027896 -0.000143249 4 6 -0.000194230 -0.000553973 -0.000182420 5 1 0.000119715 0.000181497 0.000015862 6 1 -0.000021081 -0.000016209 -0.000009122 7 6 -0.000091358 -0.000087158 0.000406208 8 1 0.000058117 0.000048469 -0.000093966 9 6 -0.000044820 -0.000074001 -0.000029912 10 1 0.000063092 -0.000008420 -0.000073243 11 6 -0.000379580 0.000347236 -0.000271769 12 1 0.000542077 -0.000360823 0.000324942 13 6 -0.000073585 -0.000833328 -0.000155748 14 1 0.000165460 0.000332014 -0.000008560 15 6 -0.000145647 0.000370950 -0.000037513 16 7 -0.000046248 0.000096706 0.000051323 17 6 -0.000100948 0.000190097 -0.000115333 18 7 0.000018312 -0.000017382 0.000008171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833328 RMS 0.000233019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000538749 RMS 0.000103858 Search for a saddle point. Step number 26 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 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 0 0 Eigenvalues --- -0.05190 0.00242 0.00910 0.00993 0.01159 Eigenvalues --- 0.01277 0.01560 0.01816 0.01919 0.02167 Eigenvalues --- 0.02225 0.02411 0.02902 0.03792 0.03888 Eigenvalues --- 0.05983 0.06890 0.08512 0.08615 0.09214 Eigenvalues --- 0.09674 0.10568 0.11277 0.12366 0.12714 Eigenvalues --- 0.13092 0.13766 0.13956 0.15799 0.15963 Eigenvalues --- 0.16241 0.18106 0.29655 0.30042 0.32036 Eigenvalues --- 0.33232 0.33754 0.35161 0.36766 0.39491 Eigenvalues --- 0.40076 0.40255 0.41559 0.50381 0.51079 Eigenvalues --- 0.53512 1.32409 1.32511 Eigenvectors required to have negative eigenvalues: R4 R10 D2 D5 R6 1 0.41406 0.41320 0.21739 -0.21518 0.19945 R12 D38 R7 D33 R13 1 0.19016 -0.17527 0.17252 0.16919 0.16766 RFO step: Lambda0=4.077628867D-07 Lambda=-2.25132628D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00851391 RMS(Int)= 0.00006698 Iteration 2 RMS(Cart)= 0.00006589 RMS(Int)= 0.00002737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02835 0.00007 0.00000 0.00027 0.00029 2.02864 R2 2.02306 0.00009 0.00000 0.00021 0.00022 2.02328 R3 2.60170 -0.00035 0.00000 -0.00038 -0.00038 2.60132 R4 4.17713 0.00003 0.00000 0.00193 0.00188 4.17901 R5 4.51426 -0.00006 0.00000 -0.00673 -0.00675 4.50751 R6 4.68789 0.00001 0.00000 0.00589 0.00589 4.69377 R7 4.68291 0.00001 0.00000 -0.00256 -0.00252 4.68038 R8 2.02812 0.00018 0.00000 0.00045 0.00047 2.02860 R9 2.02316 0.00004 0.00000 0.00010 0.00012 2.02328 R10 4.18391 0.00002 0.00000 -0.00504 -0.00509 4.17882 R11 4.50731 0.00009 0.00000 0.00014 0.00013 4.50744 R12 4.70482 0.00000 0.00000 -0.01157 -0.01157 4.69325 R13 4.67515 -0.00002 0.00000 0.00537 0.00540 4.68055 R14 2.02616 -0.00002 0.00000 -0.00001 -0.00001 2.02615 R15 2.61729 0.00012 0.00000 0.00003 0.00003 2.61732 R16 2.60342 0.00008 0.00000 0.00065 0.00066 2.60407 R17 2.02617 -0.00001 0.00000 -0.00002 -0.00002 2.02615 R18 2.60402 0.00002 0.00000 0.00001 0.00000 2.60403 R19 2.02073 0.00054 0.00000 0.00154 0.00157 2.02230 R20 2.69788 0.00020 0.00000 0.00039 0.00039 2.69827 R21 2.02174 0.00028 0.00000 0.00059 0.00061 2.02236 R22 2.69977 -0.00050 0.00000 -0.00136 -0.00136 2.69840 R23 2.15575 -0.00011 0.00000 -0.00006 -0.00006 2.15569 R24 2.15572 -0.00002 0.00000 -0.00003 -0.00003 2.15569 A1 2.01325 -0.00004 0.00000 -0.00015 -0.00016 2.01309 A2 2.09073 0.00005 0.00000 -0.00031 -0.00031 2.09042 A3 1.32360 -0.00002 0.00000 -0.00405 -0.00402 1.31958 A4 2.09340 0.00000 0.00000 0.00033 0.00035 2.09375 A5 2.04732 0.00005 0.00000 -0.00324 -0.00326 2.04406 A6 1.89930 0.00002 0.00000 0.00045 0.00036 1.89966 A7 1.70737 -0.00004 0.00000 0.00651 0.00647 1.71384 A8 2.09041 0.00004 0.00000 0.00003 0.00001 2.09042 A9 2.09413 0.00000 0.00000 -0.00039 -0.00036 2.09377 A10 1.89941 0.00007 0.00000 0.00019 0.00012 1.89953 A11 1.72095 -0.00012 0.00000 -0.00739 -0.00743 1.71352 A12 2.01349 -0.00004 0.00000 -0.00035 -0.00036 2.01314 A13 1.31750 0.00000 0.00000 0.00201 0.00205 1.31956 A14 2.03661 0.00012 0.00000 0.00770 0.00768 2.04429 A15 2.07583 0.00006 0.00000 0.00005 0.00005 2.07588 A16 2.07750 -0.00005 0.00000 -0.00064 -0.00063 2.07687 A17 2.11211 -0.00003 0.00000 -0.00009 -0.00010 2.11201 A18 2.07569 0.00008 0.00000 0.00022 0.00022 2.07592 A19 2.11198 -0.00005 0.00000 -0.00008 -0.00010 2.11188 A20 2.07707 -0.00003 0.00000 -0.00012 -0.00011 2.07695 A21 1.78746 0.00001 0.00000 -0.00118 -0.00120 1.78626 A22 1.79790 -0.00001 0.00000 -0.00063 -0.00062 1.79729 A23 0.74725 0.00004 0.00000 0.00057 0.00056 0.74781 A24 2.22801 0.00006 0.00000 0.00126 0.00118 2.22919 A25 1.22912 0.00003 0.00000 0.00722 0.00725 1.23637 A26 1.57800 -0.00007 0.00000 -0.00677 -0.00675 1.57124 A27 1.63673 -0.00001 0.00000 -0.00703 -0.00702 1.62971 A28 1.93104 -0.00003 0.00000 0.00331 0.00325 1.93429 A29 1.52146 0.00000 0.00000 0.00470 0.00472 1.52618 A30 2.10918 -0.00025 0.00000 -0.00147 -0.00145 2.10773 A31 2.10107 0.00002 0.00000 0.00011 0.00011 2.10118 A32 1.99087 0.00025 0.00000 0.00128 0.00125 1.99212 A33 1.78341 0.00005 0.00000 0.00296 0.00294 1.78635 A34 1.79742 0.00000 0.00000 -0.00019 -0.00019 1.79723 A35 0.74801 0.00002 0.00000 -0.00023 -0.00023 0.74778 A36 2.22786 0.00006 0.00000 0.00143 0.00134 2.22920 A37 1.24584 -0.00006 0.00000 -0.00968 -0.00965 1.23619 A38 1.56552 -0.00002 0.00000 0.00585 0.00587 1.57139 A39 1.62044 0.00004 0.00000 0.00958 0.00959 1.63003 A40 1.93995 -0.00007 0.00000 -0.00571 -0.00575 1.93420 A41 1.53175 -0.00002 0.00000 -0.00582 -0.00580 1.52594 A42 2.10867 -0.00008 0.00000 -0.00110 -0.00107 2.10760 A43 2.10071 -0.00002 0.00000 0.00053 0.00052 2.10123 A44 1.99105 0.00012 0.00000 0.00116 0.00115 1.99220 A45 3.12262 0.00007 0.00000 0.00039 0.00039 3.12301 A46 3.12313 0.00001 0.00000 -0.00005 -0.00005 3.12308 A47 3.13674 0.00001 0.00000 0.00043 0.00043 3.13717 A48 3.14572 0.00003 0.00000 0.00029 0.00029 3.14600 D1 -0.01208 0.00004 0.00000 0.01216 0.01216 0.00007 D2 2.67814 0.00004 0.00000 0.01027 0.01030 2.68844 D3 -1.81715 0.00005 0.00000 0.01703 0.01706 -1.80009 D4 -1.37597 0.00011 0.00000 0.01392 0.01391 -1.36207 D5 -2.70061 0.00002 0.00000 0.01251 0.01248 -2.68813 D6 -0.01038 0.00002 0.00000 0.01062 0.01062 0.00024 D7 1.77751 0.00003 0.00000 0.01738 0.01739 1.79489 D8 2.21869 0.00009 0.00000 0.01427 0.01423 2.23292 D9 1.78550 0.00005 0.00000 0.01509 0.01506 1.80056 D10 -1.80746 0.00005 0.00000 0.01321 0.01320 -1.79426 D11 -0.01957 0.00006 0.00000 0.01996 0.01997 0.00039 D12 0.42161 0.00011 0.00000 0.01686 0.01681 0.43842 D13 1.35131 0.00000 0.00000 0.01110 0.01111 1.36242 D14 -2.24165 0.00000 0.00000 0.00921 0.00924 -2.23240 D15 -0.45376 0.00001 0.00000 0.01597 0.01601 -0.43775 D16 -0.01258 0.00006 0.00000 0.01287 0.01286 0.00028 D17 0.90465 -0.00003 0.00000 -0.01813 -0.01812 0.88653 D18 3.09472 -0.00003 0.00000 -0.01633 -0.01633 3.07840 D19 -0.87004 -0.00004 0.00000 -0.01714 -0.01715 -0.88718 D20 -3.06251 -0.00006 0.00000 -0.01647 -0.01647 -3.07897 D21 -0.00017 -0.00002 0.00000 0.00023 0.00024 0.00007 D22 2.93418 -0.00004 0.00000 0.00030 0.00028 2.93446 D23 -2.93850 0.00007 0.00000 0.00410 0.00412 -2.93437 D24 -0.00415 0.00004 0.00000 0.00416 0.00416 0.00002 D25 -1.91135 -0.00001 0.00000 0.00432 0.00432 -1.90703 D26 -1.98518 0.00002 0.00000 0.01243 0.01246 -1.97272 D27 -1.48528 0.00000 0.00000 0.00137 0.00133 -1.48395 D28 2.75932 0.00013 0.00000 0.00281 0.00281 2.76213 D29 0.06694 0.00000 0.00000 0.00272 0.00271 0.06965 D30 1.02679 -0.00008 0.00000 0.00053 0.00051 1.02729 D31 0.95296 -0.00006 0.00000 0.00865 0.00865 0.96161 D32 1.45285 -0.00008 0.00000 -0.00242 -0.00248 1.45038 D33 -0.58573 0.00006 0.00000 -0.00098 -0.00100 -0.58673 D34 3.00507 -0.00008 0.00000 -0.00107 -0.00110 3.00397 D35 -1.02928 0.00003 0.00000 0.00215 0.00217 -1.02711 D36 -0.97277 0.00002 0.00000 0.01163 0.01164 -0.96113 D37 -1.44922 0.00000 0.00000 -0.00115 -0.00109 -1.45031 D38 0.58869 -0.00009 0.00000 -0.00185 -0.00183 0.58687 D39 -3.00382 0.00000 0.00000 -0.00002 0.00001 -3.00381 D40 1.90491 0.00001 0.00000 0.00226 0.00225 1.90716 D41 1.96142 0.00000 0.00000 0.01173 0.01172 1.97314 D42 1.48497 -0.00001 0.00000 -0.00104 -0.00101 1.48396 D43 -2.76030 -0.00010 0.00000 -0.00175 -0.00175 -2.76205 D44 -0.06963 -0.00001 0.00000 0.00008 0.00009 -0.06954 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.038517 0.001800 NO RMS Displacement 0.008513 0.001200 NO Predicted change in Energy=-1.112052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.729165 1.979312 -1.592725 2 1 0 2.711830 1.708887 -1.255583 3 1 0 1.297502 1.322973 -2.320209 4 6 0 1.319004 3.291399 -1.521274 5 1 0 1.984017 4.037154 -1.128868 6 1 0 0.568522 3.654410 -2.193094 7 6 0 -0.954793 2.502575 -0.004854 8 1 0 -1.955093 2.750595 -0.300623 9 6 0 -0.542461 1.182321 -0.076999 10 1 0 -1.233806 0.441222 -0.426871 11 6 0 -0.047884 3.519262 0.202008 12 1 0 0.819115 3.364135 0.809854 13 6 0 0.787166 0.845745 0.055944 14 1 0 1.431076 1.404372 0.702945 15 6 0 1.221236 -0.492852 -0.186409 16 7 0 1.576221 -1.555899 -0.399042 17 6 0 -0.458301 4.883603 0.107515 18 7 0 -0.776470 5.974973 0.012804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073511 0.000000 3 H 1.070676 1.811817 0.000000 4 C 1.376557 2.124829 2.124490 0.000000 5 H 2.124812 2.442662 3.042593 1.073488 0.000000 6 H 2.124497 3.042656 2.446051 1.070674 1.811821 7 C 3.162083 3.954541 3.438774 2.844631 3.500707 8 H 3.979719 4.876195 4.086100 3.535841 4.225851 9 C 2.844803 3.500963 2.904693 3.162150 3.954692 10 H 3.536118 4.226321 3.281728 3.979707 4.876260 11 C 2.958109 3.608054 3.604903 2.211335 2.483559 12 H 2.918614 3.253959 3.767292 2.385233 2.359787 13 C 2.211435 2.483838 2.476751 2.958326 3.608507 14 H 2.385270 2.359850 3.027198 2.919003 3.254662 15 C 2.889172 2.865774 2.802881 4.013973 4.689459 16 N 3.734432 3.561193 3.472243 4.982154 5.655191 17 C 4.013817 4.688986 4.653469 2.889097 2.865316 18 N 4.982091 5.654779 5.602268 3.734431 3.560736 6 7 8 9 10 6 H 0.000000 7 C 2.904412 0.000000 8 H 3.281306 1.072191 0.000000 9 C 3.438512 1.385024 2.122503 0.000000 10 H 4.085647 2.122527 2.422683 1.072192 0.000000 11 C 2.476840 1.378016 2.116822 2.404941 3.358010 12 H 3.027335 2.133726 3.050545 2.720424 3.779867 13 C 3.604799 2.404829 3.357913 1.377993 2.116855 14 H 3.767455 2.720184 3.779631 2.133651 3.050531 15 C 4.653236 3.706838 4.541152 2.434913 2.637717 16 N 5.601910 4.799232 5.570076 3.477121 3.447538 17 C 2.803228 2.434836 2.637554 3.706834 4.541115 18 N 3.472751 3.477018 3.447318 4.799201 5.569997 11 12 13 14 15 11 C 0.000000 12 H 1.070153 0.000000 13 C 2.804699 2.629009 0.000000 14 H 2.628882 2.055869 1.070185 0.000000 15 C 4.225943 4.003822 1.427934 2.105812 0.000000 16 N 5.362484 5.122633 2.568562 3.162063 1.140743 17 C 1.427865 2.105673 4.225890 4.003665 5.640347 18 N 2.568492 3.161907 5.362443 5.122494 6.772243 16 17 18 16 N 0.000000 17 C 6.772228 0.000000 18 N 7.900557 1.140740 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.688246 1.633368 0.296912 2 1 0 -1.221067 2.130210 -0.491552 3 1 0 -1.223245 1.532518 1.218840 4 6 0 0.688311 1.633320 0.297292 5 1 0 1.221594 2.130170 -0.490822 6 1 0 1.222806 1.532213 1.219482 7 6 0 0.692511 -1.208727 0.418455 8 1 0 1.211383 -1.748898 1.185644 9 6 0 -0.692513 -1.208832 0.418489 10 1 0 -1.211300 -1.749021 1.185726 11 6 0 1.402349 -0.344615 -0.386761 12 1 0 1.027980 -0.059884 -1.348012 13 6 0 -1.402350 -0.344787 -0.386757 14 1 0 -1.027888 -0.060219 -1.348055 15 6 0 -2.820203 -0.236280 -0.256701 16 7 0 -3.950299 -0.130676 -0.142568 17 6 0 2.820144 -0.236236 -0.256725 18 7 0 3.950258 -0.130805 -0.142642 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4675181 0.6912820 0.6067984 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 442.6478587848 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.043204529 A.U. after 11 cycles Convg = 0.8329D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001242 0.000018275 -0.000001352 2 1 -0.000012762 -0.000033220 -0.000004274 3 1 0.000005466 0.000000349 0.000000637 4 6 0.000005787 -0.000035544 0.000016451 5 1 -0.000018339 0.000033450 -0.000001072 6 1 0.000006692 0.000005067 -0.000001651 7 6 -0.000022248 0.000026211 0.000020630 8 1 0.000000539 0.000004287 -0.000003563 9 6 0.000005191 -0.000012605 0.000002382 10 1 0.000004863 -0.000000136 -0.000003551 11 6 -0.000008538 0.000012303 -0.000028900 12 1 0.000013848 -0.000015313 0.000017046 13 6 0.000047305 -0.000047293 -0.000017481 14 1 0.000000892 -0.000005836 0.000000947 15 6 -0.000022282 0.000058323 0.000004928 16 7 -0.000003837 0.000007211 0.000004095 17 6 -0.000005093 -0.000015560 -0.000004524 18 7 0.000001273 0.000000031 -0.000000750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058323 RMS 0.000018005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070906 RMS 0.000010312 Search for a saddle point. Step number 27 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 0 0 0 Eigenvalues --- -0.05150 0.00244 0.00940 0.01050 0.01165 Eigenvalues --- 0.01284 0.01515 0.01790 0.01886 0.02125 Eigenvalues --- 0.02181 0.02405 0.02896 0.03762 0.03868 Eigenvalues --- 0.05981 0.06965 0.08515 0.08639 0.09228 Eigenvalues --- 0.09666 0.10576 0.11302 0.12370 0.12724 Eigenvalues --- 0.13102 0.13731 0.13880 0.15795 0.15956 Eigenvalues --- 0.16272 0.18119 0.29717 0.30076 0.32045 Eigenvalues --- 0.33297 0.33744 0.35204 0.37173 0.39683 Eigenvalues --- 0.40105 0.40263 0.41578 0.50420 0.51100 Eigenvalues --- 0.53505 1.32413 1.32513 Eigenvectors required to have negative eigenvalues: R10 R4 D2 D5 R6 1 0.41414 0.41068 0.21619 -0.21419 0.19491 R12 D38 R7 A28 D43 1 0.19017 -0.17994 0.16955 -0.16884 -0.16825 RFO step: Lambda0=7.452823081D-12 Lambda=-6.96767444D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020008 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00000 0.00000 -0.00002 -0.00002 2.02862 R2 2.02328 0.00000 0.00000 0.00000 0.00000 2.02328 R3 2.60132 0.00001 0.00000 -0.00007 -0.00007 2.60125 R4 4.17901 0.00000 0.00000 -0.00012 -0.00012 4.17889 R5 4.50751 0.00000 0.00000 0.00005 0.00005 4.50756 R6 4.69377 -0.00002 0.00000 -0.00047 -0.00047 4.69330 R7 4.68038 0.00000 0.00000 0.00012 0.00012 4.68051 R8 2.02860 0.00001 0.00000 0.00004 0.00004 2.02864 R9 2.02328 0.00000 0.00000 0.00001 0.00001 2.02329 R10 4.17882 0.00000 0.00000 0.00013 0.00013 4.17895 R11 4.50744 0.00000 0.00000 0.00005 0.00005 4.50749 R12 4.69325 -0.00001 0.00000 0.00002 0.00002 4.69327 R13 4.68055 0.00000 0.00000 -0.00013 -0.00013 4.68042 R14 2.02615 0.00000 0.00000 0.00000 0.00000 2.02615 R15 2.61732 0.00002 0.00000 0.00004 0.00004 2.61736 R16 2.60407 -0.00001 0.00000 -0.00001 -0.00001 2.60406 R17 2.02615 0.00000 0.00000 0.00000 0.00000 2.02615 R18 2.60403 0.00001 0.00000 0.00004 0.00004 2.60407 R19 2.02230 0.00002 0.00000 0.00011 0.00011 2.02241 R20 2.69827 -0.00001 0.00000 -0.00003 -0.00003 2.69825 R21 2.02236 0.00000 0.00000 -0.00001 -0.00001 2.02235 R22 2.69840 -0.00007 0.00000 -0.00018 -0.00018 2.69822 R23 2.15569 -0.00001 0.00000 -0.00001 -0.00001 2.15569 R24 2.15569 0.00000 0.00000 0.00000 0.00000 2.15569 A1 2.01309 -0.00002 0.00000 -0.00010 -0.00010 2.01299 A2 2.09042 0.00003 0.00000 0.00021 0.00021 2.09063 A3 1.31958 0.00000 0.00000 -0.00001 -0.00001 1.31957 A4 2.09375 -0.00001 0.00000 -0.00006 -0.00006 2.09370 A5 2.04406 0.00000 0.00000 0.00016 0.00016 2.04422 A6 1.89966 -0.00001 0.00000 -0.00008 -0.00008 1.89958 A7 1.71384 0.00000 0.00000 -0.00020 -0.00020 1.71364 A8 2.09042 0.00003 0.00000 0.00021 0.00021 2.09063 A9 2.09377 -0.00001 0.00000 -0.00005 -0.00005 2.09372 A10 1.89953 0.00001 0.00000 0.00008 0.00008 1.89961 A11 1.71352 0.00000 0.00000 0.00017 0.00017 1.71369 A12 2.01314 -0.00002 0.00000 -0.00013 -0.00013 2.01301 A13 1.31956 0.00000 0.00000 -0.00008 -0.00008 1.31948 A14 2.04429 0.00000 0.00000 -0.00014 -0.00014 2.04416 A15 2.07588 0.00001 0.00000 0.00005 0.00005 2.07593 A16 2.07687 0.00000 0.00000 0.00002 0.00002 2.07689 A17 2.11201 -0.00001 0.00000 -0.00010 -0.00010 2.11191 A18 2.07592 0.00000 0.00000 -0.00001 -0.00001 2.07591 A19 2.11188 0.00001 0.00000 0.00005 0.00005 2.11193 A20 2.07695 -0.00001 0.00000 -0.00006 -0.00006 2.07690 A21 1.78626 0.00001 0.00000 0.00011 0.00011 1.78637 A22 1.79729 0.00000 0.00000 -0.00007 -0.00007 1.79722 A23 0.74781 0.00000 0.00000 -0.00001 -0.00001 0.74780 A24 2.22919 0.00001 0.00000 0.00011 0.00011 2.22930 A25 1.23637 0.00001 0.00000 -0.00007 -0.00007 1.23631 A26 1.57124 -0.00001 0.00000 -0.00001 -0.00001 1.57123 A27 1.62971 0.00000 0.00000 0.00021 0.00021 1.62992 A28 1.93429 0.00000 0.00000 -0.00006 -0.00006 1.93423 A29 1.52618 0.00000 0.00000 -0.00017 -0.00017 1.52601 A30 2.10773 -0.00001 0.00000 -0.00011 -0.00011 2.10763 A31 2.10118 -0.00001 0.00000 -0.00002 -0.00002 2.10116 A32 1.99212 0.00002 0.00000 0.00013 0.00013 1.99224 A33 1.78635 0.00000 0.00000 0.00000 0.00000 1.78635 A34 1.79723 0.00000 0.00000 -0.00003 -0.00003 1.79720 A35 0.74778 0.00000 0.00000 0.00000 0.00000 0.74778 A36 2.22920 0.00001 0.00000 0.00008 0.00008 2.22928 A37 1.23619 0.00000 0.00000 0.00022 0.00022 1.23641 A38 1.57139 0.00000 0.00000 -0.00021 -0.00021 1.57118 A39 1.63003 0.00000 0.00000 -0.00015 -0.00015 1.62988 A40 1.93420 0.00000 0.00000 0.00011 0.00011 1.93431 A41 1.52594 0.00000 0.00000 0.00010 0.00010 1.52604 A42 2.10760 0.00001 0.00000 0.00002 0.00002 2.10762 A43 2.10123 -0.00001 0.00000 -0.00004 -0.00004 2.10119 A44 1.99220 0.00000 0.00000 0.00001 0.00001 1.99221 A45 3.12301 0.00001 0.00000 0.00005 0.00005 3.12306 A46 3.12308 0.00000 0.00000 -0.00004 -0.00004 3.12305 A47 3.13717 0.00000 0.00000 0.00001 0.00001 3.13718 A48 3.14600 0.00000 0.00000 -0.00001 -0.00001 3.14599 D1 0.00007 0.00000 0.00000 -0.00015 -0.00015 -0.00008 D2 2.68844 0.00000 0.00000 -0.00010 -0.00010 2.68834 D3 -1.80009 0.00000 0.00000 -0.00023 -0.00023 -1.80032 D4 -1.36207 0.00000 0.00000 -0.00016 -0.00016 -1.36223 D5 -2.68813 0.00000 0.00000 -0.00027 -0.00027 -2.68840 D6 0.00024 0.00000 0.00000 -0.00021 -0.00021 0.00003 D7 1.79489 -0.00001 0.00000 -0.00035 -0.00035 1.79454 D8 2.23292 0.00000 0.00000 -0.00028 -0.00028 2.23264 D9 1.80056 0.00000 0.00000 -0.00035 -0.00035 1.80021 D10 -1.79426 0.00000 0.00000 -0.00029 -0.00029 -1.79456 D11 0.00039 0.00000 0.00000 -0.00043 -0.00043 -0.00004 D12 0.43842 0.00000 0.00000 -0.00036 -0.00036 0.43806 D13 1.36242 0.00000 0.00000 -0.00028 -0.00028 1.36214 D14 -2.23240 0.00000 0.00000 -0.00022 -0.00022 -2.23262 D15 -0.43775 -0.00001 0.00000 -0.00036 -0.00036 -0.43810 D16 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D17 0.88653 -0.00001 0.00000 0.00036 0.00036 0.88689 D18 3.07840 -0.00001 0.00000 0.00030 0.00030 3.07870 D19 -0.88718 0.00000 0.00000 0.00037 0.00037 -0.88681 D20 -3.07897 0.00001 0.00000 0.00037 0.00037 -3.07860 D21 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00002 D22 2.93446 0.00000 0.00000 -0.00011 -0.00011 2.93434 D23 -2.93437 0.00000 0.00000 0.00012 0.00012 -2.93425 D24 0.00002 0.00000 0.00000 0.00005 0.00005 0.00007 D25 -1.90703 0.00000 0.00000 -0.00003 -0.00003 -1.90706 D26 -1.97272 0.00001 0.00000 -0.00011 -0.00011 -1.97283 D27 -1.48395 0.00000 0.00000 0.00004 0.00004 -1.48391 D28 2.76213 0.00000 0.00000 0.00000 0.00000 2.76213 D29 0.06965 0.00000 0.00000 -0.00004 -0.00004 0.06961 D30 1.02729 -0.00001 0.00000 -0.00019 -0.00019 1.02710 D31 0.96161 0.00001 0.00000 -0.00028 -0.00028 0.96133 D32 1.45038 -0.00001 0.00000 -0.00012 -0.00012 1.45025 D33 -0.58673 0.00000 0.00000 -0.00016 -0.00016 -0.58690 D34 3.00397 0.00000 0.00000 -0.00020 -0.00020 3.00377 D35 -1.02711 0.00000 0.00000 -0.00012 -0.00012 -1.02723 D36 -0.96113 -0.00001 0.00000 -0.00038 -0.00038 -0.96151 D37 -1.45031 0.00000 0.00000 -0.00005 -0.00005 -1.45036 D38 0.58687 0.00001 0.00000 -0.00002 -0.00002 0.58685 D39 -3.00381 0.00000 0.00000 -0.00007 -0.00007 -3.00388 D40 1.90716 0.00000 0.00000 -0.00019 -0.00019 1.90697 D41 1.97314 -0.00001 0.00000 -0.00045 -0.00045 1.97269 D42 1.48396 0.00000 0.00000 -0.00011 -0.00011 1.48385 D43 -2.76205 0.00000 0.00000 -0.00008 -0.00008 -2.76213 D44 -0.06954 0.00000 0.00000 -0.00013 -0.00013 -0.06968 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000957 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-3.483551D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0707 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3766 -DE/DX = 0.0 ! ! R4 R(1,13) 2.2114 -DE/DX = 0.0 ! ! R5 R(1,14) 2.3853 -DE/DX = 0.0 ! ! R6 R(2,13) 2.4838 -DE/DX = 0.0 ! ! R7 R(3,13) 2.4768 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0735 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0707 -DE/DX = 0.0 ! ! R10 R(4,11) 2.2113 -DE/DX = 0.0 ! ! R11 R(4,12) 2.3852 -DE/DX = 0.0 ! ! R12 R(5,11) 2.4836 -DE/DX = 0.0 ! ! R13 R(6,11) 2.4768 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0722 -DE/DX = 0.0 ! ! R15 R(7,9) 1.385 -DE/DX = 0.0 ! ! R16 R(7,11) 1.378 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0722 -DE/DX = 0.0 ! ! R18 R(9,13) 1.378 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0702 -DE/DX = 0.0 ! ! R20 R(11,17) 1.4279 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0702 -DE/DX = 0.0 ! ! R22 R(13,15) 1.4279 -DE/DX = -0.0001 ! ! R23 R(15,16) 1.1407 -DE/DX = 0.0 ! ! R24 R(17,18) 1.1407 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3417 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7723 -DE/DX = 0.0 ! ! A3 A(2,1,14) 75.6064 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9631 -DE/DX = 0.0 ! ! A5 A(3,1,14) 117.1162 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.8425 -DE/DX = 0.0 ! ! A7 A(4,1,14) 98.1958 -DE/DX = 0.0 ! ! A8 A(1,4,5) 119.7725 -DE/DX = 0.0 ! ! A9 A(1,4,6) 119.9639 -DE/DX = 0.0 ! ! A10 A(1,4,11) 108.8351 -DE/DX = 0.0 ! ! A11 A(1,4,12) 98.1775 -DE/DX = 0.0 ! ! A12 A(5,4,6) 115.3443 -DE/DX = 0.0 ! ! A13 A(5,4,12) 75.605 -DE/DX = 0.0 ! ! A14 A(6,4,12) 117.1293 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9391 -DE/DX = 0.0 ! ! A16 A(8,7,11) 118.9957 -DE/DX = 0.0 ! ! A17 A(9,7,11) 121.0093 -DE/DX = 0.0 ! ! A18 A(7,9,10) 118.9412 -DE/DX = 0.0 ! ! A19 A(7,9,13) 121.0016 -DE/DX = 0.0 ! ! A20 A(10,9,13) 119.0006 -DE/DX = 0.0 ! ! A21 A(4,11,7) 102.345 -DE/DX = 0.0 ! ! A22 A(4,11,17) 102.9769 -DE/DX = 0.0 ! ! A23 A(5,11,6) 42.8465 -DE/DX = 0.0 ! ! A24 A(5,11,7) 127.7232 -DE/DX = 0.0 ! ! A25 A(5,11,12) 70.839 -DE/DX = 0.0 ! ! A26 A(5,11,17) 90.0256 -DE/DX = 0.0 ! ! A27 A(6,11,7) 93.3756 -DE/DX = 0.0 ! ! A28 A(6,11,12) 110.8266 -DE/DX = 0.0 ! ! A29 A(6,11,17) 87.4439 -DE/DX = 0.0 ! ! A30 A(7,11,12) 120.7643 -DE/DX = 0.0 ! ! A31 A(7,11,17) 120.3887 -DE/DX = 0.0 ! ! A32 A(12,11,17) 114.1399 -DE/DX = 0.0 ! ! A33 A(1,13,9) 102.3504 -DE/DX = 0.0 ! ! A34 A(1,13,15) 102.9737 -DE/DX = 0.0 ! ! A35 A(2,13,3) 42.8447 -DE/DX = 0.0 ! ! A36 A(2,13,9) 127.724 -DE/DX = 0.0 ! ! A37 A(2,13,14) 70.8287 -DE/DX = 0.0 ! ! A38 A(2,13,15) 90.034 -DE/DX = 0.0 ! ! A39 A(3,13,9) 93.3938 -DE/DX = 0.0 ! ! A40 A(3,13,14) 110.8215 -DE/DX = 0.0 ! ! A41 A(3,13,15) 87.4301 -DE/DX = 0.0 ! ! A42 A(9,13,14) 120.7566 -DE/DX = 0.0 ! ! A43 A(9,13,15) 120.3918 -DE/DX = 0.0 ! ! A44 A(14,13,15) 114.1446 -DE/DX = 0.0 ! ! A45 L(13,15,16,3,-1) 178.9352 -DE/DX = 0.0 ! ! A46 L(11,17,18,6,-1) 178.9394 -DE/DX = 0.0 ! ! A47 L(13,15,16,3,-2) 179.7465 -DE/DX = 0.0 ! ! A48 L(11,17,18,6,-2) 180.2527 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0042 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.0361 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -103.1376 -DE/DX = 0.0 ! ! D4 D(2,1,4,12) -78.0406 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -154.0183 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 0.0136 -DE/DX = 0.0 ! ! D7 D(3,1,4,11) 102.8399 -DE/DX = 0.0 ! ! D8 D(3,1,4,12) 127.9369 -DE/DX = 0.0 ! ! D9 D(13,1,4,5) 103.1644 -DE/DX = 0.0 ! ! D10 D(13,1,4,6) -102.8037 -DE/DX = 0.0 ! ! D11 D(13,1,4,11) 0.0225 -DE/DX = 0.0 ! ! D12 D(13,1,4,12) 25.1195 -DE/DX = 0.0 ! ! D13 D(14,1,4,5) 78.0609 -DE/DX = 0.0 ! ! D14 D(14,1,4,6) -127.9072 -DE/DX = 0.0 ! ! D15 D(14,1,4,11) -25.081 -DE/DX = 0.0 ! ! D16 D(14,1,4,12) 0.016 -DE/DX = 0.0 ! ! D17 D(4,1,13,9) 50.7943 -DE/DX = 0.0 ! ! D18 D(4,1,13,15) 176.3791 -DE/DX = 0.0 ! ! D19 D(1,4,11,7) -50.8319 -DE/DX = 0.0 ! ! D20 D(1,4,11,17) -176.4122 -DE/DX = 0.0 ! ! D21 D(8,7,9,10) 0.0038 -DE/DX = 0.0 ! ! D22 D(8,7,9,13) 168.132 -DE/DX = 0.0 ! ! D23 D(11,7,9,10) -168.1273 -DE/DX = 0.0 ! ! D24 D(11,7,9,13) 0.001 -DE/DX = 0.0 ! ! D25 D(8,7,11,4) -109.265 -DE/DX = 0.0 ! ! D26 D(8,7,11,5) -113.0283 -DE/DX = 0.0 ! ! D27 D(8,7,11,6) -85.024 -DE/DX = 0.0 ! ! D28 D(8,7,11,12) 158.2581 -DE/DX = 0.0 ! ! D29 D(8,7,11,17) 3.9904 -DE/DX = 0.0 ! ! D30 D(9,7,11,4) 58.8595 -DE/DX = 0.0 ! ! D31 D(9,7,11,5) 55.0962 -DE/DX = 0.0 ! ! D32 D(9,7,11,6) 83.1005 -DE/DX = 0.0 ! ! D33 D(9,7,11,12) -33.6174 -DE/DX = 0.0 ! ! D34 D(9,7,11,17) 172.1149 -DE/DX = 0.0 ! ! D35 D(7,9,13,1) -58.8489 -DE/DX = 0.0 ! ! D36 D(7,9,13,2) -55.0688 -DE/DX = 0.0 ! ! D37 D(7,9,13,3) -83.0965 -DE/DX = 0.0 ! ! D38 D(7,9,13,14) 33.625 -DE/DX = 0.0 ! ! D39 D(7,9,13,15) -172.1058 -DE/DX = 0.0 ! ! D40 D(10,9,13,1) 109.2724 -DE/DX = 0.0 ! ! D41 D(10,9,13,2) 113.0525 -DE/DX = 0.0 ! ! D42 D(10,9,13,3) 85.0248 -DE/DX = 0.0 ! ! D43 D(10,9,13,14) -158.2537 -DE/DX = 0.0 ! ! D44 D(10,9,13,15) -3.9845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.729165 1.979312 -1.592725 2 1 0 2.711830 1.708887 -1.255583 3 1 0 1.297502 1.322973 -2.320209 4 6 0 1.319004 3.291399 -1.521274 5 1 0 1.984017 4.037154 -1.128868 6 1 0 0.568522 3.654410 -2.193094 7 6 0 -0.954793 2.502575 -0.004854 8 1 0 -1.955093 2.750595 -0.300623 9 6 0 -0.542461 1.182321 -0.076999 10 1 0 -1.233806 0.441222 -0.426871 11 6 0 -0.047884 3.519262 0.202008 12 1 0 0.819115 3.364135 0.809854 13 6 0 0.787166 0.845745 0.055944 14 1 0 1.431076 1.404372 0.702945 15 6 0 1.221236 -0.492852 -0.186409 16 7 0 1.576221 -1.555899 -0.399042 17 6 0 -0.458301 4.883603 0.107515 18 7 0 -0.776470 5.974973 0.012804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073511 0.000000 3 H 1.070676 1.811817 0.000000 4 C 1.376557 2.124829 2.124490 0.000000 5 H 2.124812 2.442662 3.042593 1.073488 0.000000 6 H 2.124497 3.042656 2.446051 1.070674 1.811821 7 C 3.162083 3.954541 3.438774 2.844631 3.500707 8 H 3.979719 4.876195 4.086100 3.535841 4.225851 9 C 2.844803 3.500963 2.904693 3.162150 3.954692 10 H 3.536118 4.226321 3.281728 3.979707 4.876260 11 C 2.958109 3.608054 3.604903 2.211335 2.483559 12 H 2.918614 3.253959 3.767292 2.385233 2.359787 13 C 2.211435 2.483838 2.476751 2.958326 3.608507 14 H 2.385270 2.359850 3.027198 2.919003 3.254662 15 C 2.889172 2.865774 2.802881 4.013973 4.689459 16 N 3.734432 3.561193 3.472243 4.982154 5.655191 17 C 4.013817 4.688986 4.653469 2.889097 2.865316 18 N 4.982091 5.654779 5.602268 3.734431 3.560736 6 7 8 9 10 6 H 0.000000 7 C 2.904412 0.000000 8 H 3.281306 1.072191 0.000000 9 C 3.438512 1.385024 2.122503 0.000000 10 H 4.085647 2.122527 2.422683 1.072192 0.000000 11 C 2.476840 1.378016 2.116822 2.404941 3.358010 12 H 3.027335 2.133726 3.050545 2.720424 3.779867 13 C 3.604799 2.404829 3.357913 1.377993 2.116855 14 H 3.767455 2.720184 3.779631 2.133651 3.050531 15 C 4.653236 3.706838 4.541152 2.434913 2.637717 16 N 5.601910 4.799232 5.570076 3.477121 3.447538 17 C 2.803228 2.434836 2.637554 3.706834 4.541115 18 N 3.472751 3.477018 3.447318 4.799201 5.569997 11 12 13 14 15 11 C 0.000000 12 H 1.070153 0.000000 13 C 2.804699 2.629009 0.000000 14 H 2.628882 2.055869 1.070185 0.000000 15 C 4.225943 4.003822 1.427934 2.105812 0.000000 16 N 5.362484 5.122633 2.568562 3.162063 1.140743 17 C 1.427865 2.105673 4.225890 4.003665 5.640347 18 N 2.568492 3.161907 5.362443 5.122494 6.772243 16 17 18 16 N 0.000000 17 C 6.772228 0.000000 18 N 7.900557 1.140740 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.688246 1.633368 0.296912 2 1 0 -1.221067 2.130210 -0.491552 3 1 0 -1.223245 1.532518 1.218840 4 6 0 0.688311 1.633320 0.297292 5 1 0 1.221594 2.130170 -0.490822 6 1 0 1.222806 1.532213 1.219482 7 6 0 0.692511 -1.208727 0.418455 8 1 0 1.211383 -1.748898 1.185644 9 6 0 -0.692513 -1.208832 0.418489 10 1 0 -1.211300 -1.749021 1.185726 11 6 0 1.402349 -0.344615 -0.386761 12 1 0 1.027980 -0.059884 -1.348012 13 6 0 -1.402350 -0.344787 -0.386757 14 1 0 -1.027888 -0.060219 -1.348055 15 6 0 -2.820203 -0.236280 -0.256701 16 7 0 -3.950299 -0.130676 -0.142568 17 6 0 2.820144 -0.236236 -0.256725 18 7 0 3.950258 -0.130805 -0.142642 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4675181 0.6912820 0.6067984 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.51524 -15.51515 -11.25457 -11.25416 -11.23241 Alpha occ. eigenvalues -- -11.23219 -11.21659 -11.21619 -11.20768 -11.20737 Alpha occ. eigenvalues -- -1.26412 -1.26364 -1.16625 -1.07318 -1.06162 Alpha occ. eigenvalues -- -0.95429 -0.84205 -0.80670 -0.77793 -0.69961 Alpha occ. eigenvalues -- -0.69380 -0.66218 -0.61665 -0.60075 -0.58357 Alpha occ. eigenvalues -- -0.56549 -0.55909 -0.55255 -0.53135 -0.52290 Alpha occ. eigenvalues -- -0.48472 -0.47893 -0.47201 -0.34854 -0.34699 Alpha virt. eigenvalues -- 0.04350 0.12658 0.18786 0.20039 0.21884 Alpha virt. eigenvalues -- 0.23342 0.25430 0.28795 0.29545 0.30888 Alpha virt. eigenvalues -- 0.31450 0.33258 0.36165 0.39359 0.41804 Alpha virt. eigenvalues -- 0.43224 0.43986 0.46441 0.50911 0.56220 Alpha virt. eigenvalues -- 0.58836 0.70299 0.73515 0.84264 0.85482 Alpha virt. eigenvalues -- 0.91186 0.93861 0.95631 0.96829 0.96977 Alpha virt. eigenvalues -- 0.98944 1.00736 1.01180 1.04764 1.06846 Alpha virt. eigenvalues -- 1.09378 1.12587 1.15071 1.17301 1.19016 Alpha virt. eigenvalues -- 1.20356 1.21821 1.22668 1.27971 1.29504 Alpha virt. eigenvalues -- 1.29615 1.30335 1.33576 1.35098 1.36542 Alpha virt. eigenvalues -- 1.41682 1.43611 1.47943 1.51522 1.52716 Alpha virt. eigenvalues -- 1.53619 1.54435 1.56685 1.58499 1.62583 Alpha virt. eigenvalues -- 1.66129 1.77929 1.83106 1.86596 1.93170 Alpha virt. eigenvalues -- 2.01634 2.30439 2.34348 2.87687 3.25673 Alpha virt. eigenvalues -- 3.34442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385251 0.389341 0.392483 0.410148 -0.047628 -0.044541 2 H 0.389341 0.446092 -0.020504 -0.047630 -0.001810 0.001840 3 H 0.392483 -0.020504 0.430603 -0.044543 0.001839 -0.002002 4 C 0.410148 -0.047630 -0.044543 5.385258 0.389342 0.392482 5 H -0.047628 -0.001810 0.001839 0.389342 0.446065 -0.020500 6 H -0.044541 0.001840 -0.002002 0.392482 -0.020500 0.430604 7 C -0.021088 0.000134 0.000728 -0.031403 0.000435 -0.002848 8 H -0.000044 0.000001 0.000009 0.000589 -0.000004 0.000024 9 C -0.031386 0.000435 -0.002849 -0.021081 0.000134 0.000728 10 H 0.000589 -0.000004 0.000024 -0.000044 0.000001 0.000009 11 C -0.011724 0.001008 0.000922 0.054340 -0.010683 -0.011287 12 H -0.004775 0.000137 0.000033 -0.017376 -0.001093 0.000519 13 C 0.054356 -0.010674 -0.011290 -0.011714 0.001008 0.000921 14 H -0.017372 -0.001091 0.000518 -0.004771 0.000137 0.000033 15 C -0.015824 -0.000273 -0.000348 0.000664 -0.000022 -0.000025 16 N -0.000955 0.000055 0.000103 0.000004 0.000000 0.000000 17 C 0.000664 -0.000022 -0.000025 -0.015825 -0.000274 -0.000348 18 N 0.000004 0.000000 0.000000 -0.000955 0.000055 0.000103 7 8 9 10 11 12 1 C -0.021088 -0.000044 -0.031386 0.000589 -0.011724 -0.004775 2 H 0.000134 0.000001 0.000435 -0.000004 0.001008 0.000137 3 H 0.000728 0.000009 -0.002849 0.000024 0.000922 0.000033 4 C -0.031403 0.000589 -0.021081 -0.000044 0.054340 -0.017376 5 H 0.000435 -0.000004 0.000134 0.000001 -0.010683 -0.001093 6 H -0.002848 0.000024 0.000728 0.000009 -0.011287 0.000519 7 C 5.174212 0.403513 0.461924 -0.031271 0.477338 -0.031806 8 H 0.403513 0.399099 -0.031274 -0.001731 -0.038827 0.001340 9 C 0.461924 -0.031274 5.174222 0.403508 -0.113039 -0.001588 10 H -0.031271 -0.001731 0.403508 0.399087 0.002374 0.000040 11 C 0.477338 -0.038827 -0.113039 0.002374 5.492217 0.400368 12 H -0.031806 0.001340 -0.001588 0.000040 0.400368 0.389266 13 C -0.113077 0.002375 0.477318 -0.038817 -0.026261 0.001811 14 H -0.001590 0.000040 -0.031827 0.001341 0.001811 0.006170 15 C 0.003913 -0.000056 -0.100397 -0.001534 -0.000151 -0.000048 16 N -0.000009 0.000000 -0.000966 0.000065 -0.000002 0.000000 17 C -0.100420 -0.001534 0.003913 -0.000056 0.120315 -0.040296 18 N -0.000967 0.000065 -0.000009 0.000000 -0.092085 -0.000201 13 14 15 16 17 18 1 C 0.054356 -0.017372 -0.015824 -0.000955 0.000664 0.000004 2 H -0.010674 -0.001091 -0.000273 0.000055 -0.000022 0.000000 3 H -0.011290 0.000518 -0.000348 0.000103 -0.000025 0.000000 4 C -0.011714 -0.004771 0.000664 0.000004 -0.015825 -0.000955 5 H 0.001008 0.000137 -0.000022 0.000000 -0.000274 0.000055 6 H 0.000921 0.000033 -0.000025 0.000000 -0.000348 0.000103 7 C -0.113077 -0.001590 0.003913 -0.000009 -0.100420 -0.000967 8 H 0.002375 0.000040 -0.000056 0.000000 -0.001534 0.000065 9 C 0.477318 -0.031827 -0.100397 -0.000966 0.003913 -0.000009 10 H -0.038817 0.001341 -0.001534 0.000065 -0.000056 0.000000 11 C -0.026261 0.001811 -0.000151 -0.000002 0.120315 -0.092085 12 H 0.001811 0.006170 -0.000048 0.000000 -0.040296 -0.000201 13 C 5.492074 0.400363 0.120401 -0.092065 -0.000151 -0.000002 14 H 0.400363 0.389277 -0.040280 -0.000201 -0.000048 0.000000 15 C 0.120401 -0.040280 4.855646 0.865255 -0.000011 0.000000 16 N -0.092065 -0.000201 0.865255 6.731160 0.000000 0.000000 17 C -0.000151 -0.000048 -0.000011 0.000000 4.855738 0.865282 18 N -0.000002 0.000000 0.000000 0.000000 0.865282 6.731152 Mulliken atomic charges: 1 1 C -0.437500 2 H 0.242965 3 H 0.254298 4 C -0.437485 5 H 0.242999 6 H 0.254288 7 C -0.187719 8 H 0.266418 9 C -0.187768 10 H 0.266422 11 C -0.246633 12 H 0.297498 13 C -0.246573 14 H 0.297490 15 C 0.313090 16 N -0.502445 17 C 0.313097 18 N -0.502442 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059764 4 C 0.059802 7 C 0.078699 9 C 0.078654 11 C 0.050865 13 C 0.050916 15 C 0.313090 16 N -0.502445 17 C 0.313097 18 N -0.502442 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1756.2552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.3905 Z= -0.1065 Tot= 0.4047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.9413 YY= -58.0554 ZZ= -54.9309 XY= 0.0018 XZ= 0.0004 YZ= -3.3053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2988 YY= 12.5871 ZZ= 15.7117 XY= 0.0018 XZ= 0.0004 YZ= -3.3053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= 0.5587 ZZZ= -0.4574 XYY= 0.0007 XXY= 4.5247 XXZ= 4.7524 XZZ= 0.0003 YZZ= 0.1699 YYZ= 3.4122 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2777.9242 YYYY= -429.4772 ZZZZ= -116.8694 XXXY= 0.0224 XXXZ= 0.0070 YYYX= 0.0022 YYYZ= -21.4623 ZZZX= 0.0010 ZZZY= -4.9837 XXYY= -367.4954 XXZZ= -320.2931 YYZZ= -83.1222 XXYZ= -6.2285 YYXZ= -0.0012 ZZXY= 0.0000 N-N= 4.426478587848D+02 E-N=-1.849117824209D+03 KE= 4.132966894972D+02 1|1|UNPC-CHWS-263|FTS|RHF|3-21G|C8H8N2|JL5810|12-Mar-2013|0||# opt=(ca lcfc,ts,noeigen) freq hf/3-21g||Cyclohexene CN TS HF 3-21G optimisatio n frequency||0,1|C,1.7291647534,1.9793122305,-1.5927245794|H,2.7118300 202,1.7088870343,-1.2555834957|H,1.29750239,1.322973351,-2.3202091846| C,1.3190040829,3.2913988656,-1.5212739382|H,1.9840169419,4.0371542091, -1.128868119|H,0.5685224673,3.6544102045,-2.1930944539|C,-0.9547934046 ,2.5025751204,-0.0048544144|H,-1.9550933405,2.7505949155,-0.300623309| C,-0.542461091,1.1823214668,-0.0769990284|H,-1.2338064647,0.4412224698 ,-0.4268706729|C,-0.0478837595,3.5192619778,0.2020079816|H,0.819114967 7,3.3641347255,0.8098542542|C,0.7871655395,0.8457451529,0.0559441593|H ,1.4310761048,1.4043720272,0.7029450904|C,1.221235735,-0.4928521482,-0 .1864090046|N,1.5762207475,-1.5558985409,-0.3990423365|C,-0.4583013155 ,4.8836034312,0.1075149204|N,-0.7764698207,5.9749728967,0.0128037432|| Version=EM64W-G09RevC.01|State=1-A|HF=-414.0432045|RMSD=8.329e-009|RMS F=1.800e-005|Dipole=0.1424748,0.0475041,-0.0529163|Quadrupole=9.501567 5,-18.0490717,8.5475042,9.4149574,2.3213301,-0.8933605|PG=C01 [X(C8H8N 2)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 13:51:10 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_CN_TS_HF_3_21G_opt_freq.chk ------------------------------------------------- Cyclohexene CN TS HF 3-21G optimisation frequency ------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7291647534,1.9793122305,-1.5927245794 H,0,2.7118300202,1.7088870343,-1.2555834957 H,0,1.29750239,1.322973351,-2.3202091846 C,0,1.3190040829,3.2913988656,-1.5212739382 H,0,1.9840169419,4.0371542091,-1.128868119 H,0,0.5685224673,3.6544102045,-2.1930944539 C,0,-0.9547934046,2.5025751204,-0.0048544144 H,0,-1.9550933405,2.7505949155,-0.300623309 C,0,-0.542461091,1.1823214668,-0.0769990284 H,0,-1.2338064647,0.4412224698,-0.4268706729 C,0,-0.0478837595,3.5192619778,0.2020079816 H,0,0.8191149677,3.3641347255,0.8098542542 C,0,0.7871655395,0.8457451529,0.0559441593 H,0,1.4310761048,1.4043720272,0.7029450904 C,0,1.221235735,-0.4928521482,-0.1864090046 N,0,1.5762207475,-1.5558985409,-0.3990423365 C,0,-0.4583013155,4.8836034312,0.1075149204 N,0,-0.7764698207,5.9749728967,0.0128037432 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0707 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3766 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2114 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.3853 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.4838 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.4768 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0735 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0707 calculate D2E/DX2 analytically ! ! R10 R(4,11) 2.2113 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.3852 calculate D2E/DX2 analytically ! ! R12 R(5,11) 2.4836 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.4768 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.385 calculate D2E/DX2 analytically ! ! R16 R(7,11) 1.378 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.378 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0702 calculate D2E/DX2 analytically ! ! R20 R(11,17) 1.4279 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.0702 calculate D2E/DX2 analytically ! ! R22 R(13,15) 1.4279 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.1407 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.1407 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.3417 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7723 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 75.6064 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.9631 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 117.1162 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 108.8425 calculate D2E/DX2 analytically ! ! A7 A(4,1,14) 98.1958 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 119.7725 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 119.9639 calculate D2E/DX2 analytically ! ! A10 A(1,4,11) 108.8351 calculate D2E/DX2 analytically ! ! A11 A(1,4,12) 98.1775 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 115.3443 calculate D2E/DX2 analytically ! ! A13 A(5,4,12) 75.605 calculate D2E/DX2 analytically ! ! A14 A(6,4,12) 117.1293 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 118.9391 calculate D2E/DX2 analytically ! ! A16 A(8,7,11) 118.9957 calculate D2E/DX2 analytically ! ! A17 A(9,7,11) 121.0093 calculate D2E/DX2 analytically ! ! A18 A(7,9,10) 118.9412 calculate D2E/DX2 analytically ! ! A19 A(7,9,13) 121.0016 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 119.0006 calculate D2E/DX2 analytically ! ! A21 A(4,11,7) 102.345 calculate D2E/DX2 analytically ! ! A22 A(4,11,17) 102.9769 calculate D2E/DX2 analytically ! ! A23 A(5,11,6) 42.8465 calculate D2E/DX2 analytically ! ! A24 A(5,11,7) 127.7232 calculate D2E/DX2 analytically ! ! A25 A(5,11,12) 70.839 calculate D2E/DX2 analytically ! ! A26 A(5,11,17) 90.0256 calculate D2E/DX2 analytically ! ! A27 A(6,11,7) 93.3756 calculate D2E/DX2 analytically ! ! A28 A(6,11,12) 110.8266 calculate D2E/DX2 analytically ! ! A29 A(6,11,17) 87.4439 calculate D2E/DX2 analytically ! ! A30 A(7,11,12) 120.7643 calculate D2E/DX2 analytically ! ! A31 A(7,11,17) 120.3887 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 114.1399 calculate D2E/DX2 analytically ! ! A33 A(1,13,9) 102.3504 calculate D2E/DX2 analytically ! ! A34 A(1,13,15) 102.9737 calculate D2E/DX2 analytically ! ! A35 A(2,13,3) 42.8447 calculate D2E/DX2 analytically ! ! A36 A(2,13,9) 127.724 calculate D2E/DX2 analytically ! ! A37 A(2,13,14) 70.8287 calculate D2E/DX2 analytically ! ! A38 A(2,13,15) 90.034 calculate D2E/DX2 analytically ! ! A39 A(3,13,9) 93.3938 calculate D2E/DX2 analytically ! ! A40 A(3,13,14) 110.8215 calculate D2E/DX2 analytically ! ! A41 A(3,13,15) 87.4301 calculate D2E/DX2 analytically ! ! A42 A(9,13,14) 120.7566 calculate D2E/DX2 analytically ! ! A43 A(9,13,15) 120.3918 calculate D2E/DX2 analytically ! ! A44 A(14,13,15) 114.1446 calculate D2E/DX2 analytically ! ! A45 L(13,15,16,3,-1) 178.9352 calculate D2E/DX2 analytically ! ! A46 L(11,17,18,6,-1) 178.9394 calculate D2E/DX2 analytically ! ! A47 L(13,15,16,3,-2) 179.7465 calculate D2E/DX2 analytically ! ! A48 L(11,17,18,6,-2) 180.2527 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0042 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 154.0361 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -103.1376 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,12) -78.0406 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -154.0183 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 0.0136 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,11) 102.8399 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,12) 127.9369 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,5) 103.1644 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,6) -102.8037 calculate D2E/DX2 analytically ! ! D11 D(13,1,4,11) 0.0225 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,12) 25.1195 calculate D2E/DX2 analytically ! ! D13 D(14,1,4,5) 78.0609 calculate D2E/DX2 analytically ! ! D14 D(14,1,4,6) -127.9072 calculate D2E/DX2 analytically ! ! D15 D(14,1,4,11) -25.081 calculate D2E/DX2 analytically ! ! D16 D(14,1,4,12) 0.016 calculate D2E/DX2 analytically ! ! D17 D(4,1,13,9) 50.7943 calculate D2E/DX2 analytically ! ! D18 D(4,1,13,15) 176.3791 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,7) -50.8319 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,17) -176.4122 calculate D2E/DX2 analytically ! ! D21 D(8,7,9,10) 0.0038 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,13) 168.132 calculate D2E/DX2 analytically ! ! D23 D(11,7,9,10) -168.1273 calculate D2E/DX2 analytically ! ! D24 D(11,7,9,13) 0.001 calculate D2E/DX2 analytically ! ! D25 D(8,7,11,4) -109.265 calculate D2E/DX2 analytically ! ! D26 D(8,7,11,5) -113.0283 calculate D2E/DX2 analytically ! ! D27 D(8,7,11,6) -85.024 calculate D2E/DX2 analytically ! ! D28 D(8,7,11,12) 158.2581 calculate D2E/DX2 analytically ! ! D29 D(8,7,11,17) 3.9904 calculate D2E/DX2 analytically ! ! D30 D(9,7,11,4) 58.8595 calculate D2E/DX2 analytically ! ! D31 D(9,7,11,5) 55.0962 calculate D2E/DX2 analytically ! ! D32 D(9,7,11,6) 83.1005 calculate D2E/DX2 analytically ! ! D33 D(9,7,11,12) -33.6174 calculate D2E/DX2 analytically ! ! D34 D(9,7,11,17) 172.1149 calculate D2E/DX2 analytically ! ! D35 D(7,9,13,1) -58.8489 calculate D2E/DX2 analytically ! ! D36 D(7,9,13,2) -55.0688 calculate D2E/DX2 analytically ! ! D37 D(7,9,13,3) -83.0965 calculate D2E/DX2 analytically ! ! D38 D(7,9,13,14) 33.625 calculate D2E/DX2 analytically ! ! D39 D(7,9,13,15) -172.1058 calculate D2E/DX2 analytically ! ! D40 D(10,9,13,1) 109.2724 calculate D2E/DX2 analytically ! ! D41 D(10,9,13,2) 113.0525 calculate D2E/DX2 analytically ! ! D42 D(10,9,13,3) 85.0248 calculate D2E/DX2 analytically ! ! D43 D(10,9,13,14) -158.2537 calculate D2E/DX2 analytically ! ! D44 D(10,9,13,15) -3.9845 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 1.729165 1.979312 -1.592725 2 1 0 2.711830 1.708887 -1.255583 3 1 0 1.297502 1.322973 -2.320209 4 6 0 1.319004 3.291399 -1.521274 5 1 0 1.984017 4.037154 -1.128868 6 1 0 0.568522 3.654410 -2.193094 7 6 0 -0.954793 2.502575 -0.004854 8 1 0 -1.955093 2.750595 -0.300623 9 6 0 -0.542461 1.182321 -0.076999 10 1 0 -1.233806 0.441222 -0.426871 11 6 0 -0.047884 3.519262 0.202008 12 1 0 0.819115 3.364135 0.809854 13 6 0 0.787166 0.845745 0.055944 14 1 0 1.431076 1.404372 0.702945 15 6 0 1.221236 -0.492852 -0.186409 16 7 0 1.576221 -1.555899 -0.399042 17 6 0 -0.458301 4.883603 0.107515 18 7 0 -0.776470 5.974973 0.012804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073511 0.000000 3 H 1.070676 1.811817 0.000000 4 C 1.376557 2.124829 2.124490 0.000000 5 H 2.124812 2.442662 3.042593 1.073488 0.000000 6 H 2.124497 3.042656 2.446051 1.070674 1.811821 7 C 3.162083 3.954541 3.438774 2.844631 3.500707 8 H 3.979719 4.876195 4.086100 3.535841 4.225851 9 C 2.844803 3.500963 2.904693 3.162150 3.954692 10 H 3.536118 4.226321 3.281728 3.979707 4.876260 11 C 2.958109 3.608054 3.604903 2.211335 2.483559 12 H 2.918614 3.253959 3.767292 2.385233 2.359787 13 C 2.211435 2.483838 2.476751 2.958326 3.608507 14 H 2.385270 2.359850 3.027198 2.919003 3.254662 15 C 2.889172 2.865774 2.802881 4.013973 4.689459 16 N 3.734432 3.561193 3.472243 4.982154 5.655191 17 C 4.013817 4.688986 4.653469 2.889097 2.865316 18 N 4.982091 5.654779 5.602268 3.734431 3.560736 6 7 8 9 10 6 H 0.000000 7 C 2.904412 0.000000 8 H 3.281306 1.072191 0.000000 9 C 3.438512 1.385024 2.122503 0.000000 10 H 4.085647 2.122527 2.422683 1.072192 0.000000 11 C 2.476840 1.378016 2.116822 2.404941 3.358010 12 H 3.027335 2.133726 3.050545 2.720424 3.779867 13 C 3.604799 2.404829 3.357913 1.377993 2.116855 14 H 3.767455 2.720184 3.779631 2.133651 3.050531 15 C 4.653236 3.706838 4.541152 2.434913 2.637717 16 N 5.601910 4.799232 5.570076 3.477121 3.447538 17 C 2.803228 2.434836 2.637554 3.706834 4.541115 18 N 3.472751 3.477018 3.447318 4.799201 5.569997 11 12 13 14 15 11 C 0.000000 12 H 1.070153 0.000000 13 C 2.804699 2.629009 0.000000 14 H 2.628882 2.055869 1.070185 0.000000 15 C 4.225943 4.003822 1.427934 2.105812 0.000000 16 N 5.362484 5.122633 2.568562 3.162063 1.140743 17 C 1.427865 2.105673 4.225890 4.003665 5.640347 18 N 2.568492 3.161907 5.362443 5.122494 6.772243 16 17 18 16 N 0.000000 17 C 6.772228 0.000000 18 N 7.900557 1.140740 0.000000 Stoichiometry C8H8N2 Framework group C1[X(C8H8N2)] Deg. of freedom 48 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 -0.688246 1.633368 0.296912 2 1 0 -1.221067 2.130210 -0.491552 3 1 0 -1.223245 1.532518 1.218840 4 6 0 0.688311 1.633320 0.297292 5 1 0 1.221594 2.130170 -0.490822 6 1 0 1.222806 1.532213 1.219482 7 6 0 0.692511 -1.208727 0.418455 8 1 0 1.211383 -1.748898 1.185644 9 6 0 -0.692513 -1.208832 0.418489 10 1 0 -1.211300 -1.749021 1.185726 11 6 0 1.402349 -0.344615 -0.386761 12 1 0 1.027980 -0.059884 -1.348012 13 6 0 -1.402350 -0.344787 -0.386757 14 1 0 -1.027888 -0.060219 -1.348055 15 6 0 -2.820203 -0.236280 -0.256701 16 7 0 -3.950299 -0.130676 -0.142568 17 6 0 2.820144 -0.236236 -0.256725 18 7 0 3.950258 -0.130805 -0.142642 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4675181 0.6912820 0.6067984 Standard basis: 3-21G (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 174 primitive gaussians, 106 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 442.6478587848 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Cyclohexene\Cyclohexene_CN_TS_HF_3_21G_opt_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=16936284. SCF Done: E(RHF) = -414.043204529 A.U. after 1 cycles Convg = 0.1170D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 106 NOA= 35 NOB= 35 NVA= 71 NVB= 71 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=16883875. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 8.28D-14 3.33D-08 XBig12= 5.94D+01 5.42D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 8.28D-14 3.33D-08 XBig12= 3.84D+00 4.16D-01. 3 vectors produced by pass 2 Test12= 8.28D-14 3.33D-08 XBig12= 6.30D-01 2.85D-01. 3 vectors produced by pass 3 Test12= 8.28D-14 3.33D-08 XBig12= 2.62D-01 2.44D-01. 3 vectors produced by pass 4 Test12= 8.28D-14 3.33D-08 XBig12= 4.14D-02 1.04D-01. 3 vectors produced by pass 5 Test12= 8.28D-14 3.33D-08 XBig12= 3.02D-03 1.10D-02. 3 vectors produced by pass 6 Test12= 8.28D-14 3.33D-08 XBig12= 2.65D-04 4.55D-03. 3 vectors produced by pass 7 Test12= 8.28D-14 3.33D-08 XBig12= 2.17D-05 9.46D-04. 3 vectors produced by pass 8 Test12= 8.28D-14 3.33D-08 XBig12= 2.38D-06 3.50D-04. 3 vectors produced by pass 9 Test12= 8.28D-14 3.33D-08 XBig12= 1.64D-07 1.28D-04. 3 vectors produced by pass 10 Test12= 8.28D-14 3.33D-08 XBig12= 8.14D-09 2.28D-05. 2 vectors produced by pass 11 Test12= 8.28D-14 3.33D-08 XBig12= 1.08D-09 8.92D-06. 1 vectors produced by pass 12 Test12= 8.28D-14 3.33D-08 XBig12= 2.61D-11 9.13D-07. 1 vectors produced by pass 13 Test12= 8.28D-14 3.33D-08 XBig12= 6.21D-13 1.45D-07. 1 vectors produced by pass 14 Test12= 8.28D-14 3.33D-08 XBig12= 2.21D-14 4.36D-08. Inverted reduced A of dimension 38 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111 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=16884253. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 51 vectors produced by pass 0 Test12= 4.36D-15 1.75D-09 XBig12= 1.49D-01 1.16D-01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.36D-15 1.75D-09 XBig12= 7.98D-03 1.67D-02. 51 vectors produced by pass 2 Test12= 4.36D-15 1.75D-09 XBig12= 1.02D-04 1.69D-03. 51 vectors produced by pass 3 Test12= 4.36D-15 1.75D-09 XBig12= 1.17D-06 1.44D-04. 51 vectors produced by pass 4 Test12= 4.36D-15 1.75D-09 XBig12= 7.42D-09 1.03D-05. 51 vectors produced by pass 5 Test12= 4.36D-15 1.75D-09 XBig12= 3.95D-11 8.01D-07. 51 vectors produced by pass 6 Test12= 4.36D-15 1.75D-09 XBig12= 1.71D-13 5.06D-08. 4 vectors produced by pass 7 Test12= 4.36D-15 1.75D-09 XBig12= 7.88D-16 3.24D-09. Inverted reduced A of dimension 361 with in-core refinement. Isotropic polarizability for W= 0.000000 89.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.51524 -15.51515 -11.25457 -11.25416 -11.23241 Alpha occ. eigenvalues -- -11.23219 -11.21659 -11.21619 -11.20768 -11.20737 Alpha occ. eigenvalues -- -1.26412 -1.26364 -1.16625 -1.07318 -1.06162 Alpha occ. eigenvalues -- -0.95429 -0.84205 -0.80670 -0.77793 -0.69961 Alpha occ. eigenvalues -- -0.69380 -0.66218 -0.61665 -0.60075 -0.58357 Alpha occ. eigenvalues -- -0.56549 -0.55909 -0.55255 -0.53135 -0.52290 Alpha occ. eigenvalues -- -0.48472 -0.47893 -0.47201 -0.34854 -0.34699 Alpha virt. eigenvalues -- 0.04350 0.12658 0.18786 0.20039 0.21884 Alpha virt. eigenvalues -- 0.23342 0.25430 0.28795 0.29545 0.30888 Alpha virt. eigenvalues -- 0.31450 0.33258 0.36165 0.39359 0.41804 Alpha virt. eigenvalues -- 0.43224 0.43986 0.46441 0.50911 0.56220 Alpha virt. eigenvalues -- 0.58836 0.70299 0.73515 0.84264 0.85482 Alpha virt. eigenvalues -- 0.91186 0.93861 0.95631 0.96829 0.96977 Alpha virt. eigenvalues -- 0.98944 1.00736 1.01180 1.04764 1.06846 Alpha virt. eigenvalues -- 1.09378 1.12587 1.15071 1.17301 1.19016 Alpha virt. eigenvalues -- 1.20356 1.21821 1.22668 1.27971 1.29504 Alpha virt. eigenvalues -- 1.29615 1.30335 1.33576 1.35098 1.36542 Alpha virt. eigenvalues -- 1.41682 1.43611 1.47943 1.51522 1.52716 Alpha virt. eigenvalues -- 1.53619 1.54435 1.56685 1.58499 1.62583 Alpha virt. eigenvalues -- 1.66129 1.77929 1.83106 1.86596 1.93170 Alpha virt. eigenvalues -- 2.01634 2.30439 2.34348 2.87687 3.25673 Alpha virt. eigenvalues -- 3.34442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385251 0.389341 0.392483 0.410148 -0.047628 -0.044541 2 H 0.389341 0.446092 -0.020504 -0.047630 -0.001810 0.001840 3 H 0.392483 -0.020504 0.430603 -0.044543 0.001839 -0.002002 4 C 0.410148 -0.047630 -0.044543 5.385258 0.389342 0.392482 5 H -0.047628 -0.001810 0.001839 0.389342 0.446065 -0.020500 6 H -0.044541 0.001840 -0.002002 0.392482 -0.020500 0.430604 7 C -0.021088 0.000134 0.000728 -0.031403 0.000435 -0.002848 8 H -0.000044 0.000001 0.000009 0.000589 -0.000004 0.000024 9 C -0.031386 0.000435 -0.002849 -0.021081 0.000134 0.000728 10 H 0.000589 -0.000004 0.000024 -0.000044 0.000001 0.000009 11 C -0.011724 0.001008 0.000922 0.054340 -0.010683 -0.011287 12 H -0.004775 0.000137 0.000033 -0.017376 -0.001093 0.000519 13 C 0.054356 -0.010674 -0.011290 -0.011714 0.001008 0.000921 14 H -0.017372 -0.001091 0.000518 -0.004771 0.000137 0.000033 15 C -0.015824 -0.000273 -0.000348 0.000664 -0.000022 -0.000025 16 N -0.000955 0.000055 0.000103 0.000004 0.000000 0.000000 17 C 0.000664 -0.000022 -0.000025 -0.015825 -0.000274 -0.000348 18 N 0.000004 0.000000 0.000000 -0.000955 0.000055 0.000103 7 8 9 10 11 12 1 C -0.021088 -0.000044 -0.031386 0.000589 -0.011724 -0.004775 2 H 0.000134 0.000001 0.000435 -0.000004 0.001008 0.000137 3 H 0.000728 0.000009 -0.002849 0.000024 0.000922 0.000033 4 C -0.031403 0.000589 -0.021081 -0.000044 0.054340 -0.017376 5 H 0.000435 -0.000004 0.000134 0.000001 -0.010683 -0.001093 6 H -0.002848 0.000024 0.000728 0.000009 -0.011287 0.000519 7 C 5.174212 0.403513 0.461924 -0.031271 0.477338 -0.031806 8 H 0.403513 0.399099 -0.031274 -0.001731 -0.038827 0.001340 9 C 0.461924 -0.031274 5.174222 0.403508 -0.113039 -0.001588 10 H -0.031271 -0.001731 0.403508 0.399087 0.002374 0.000040 11 C 0.477338 -0.038827 -0.113039 0.002374 5.492217 0.400368 12 H -0.031806 0.001340 -0.001588 0.000040 0.400368 0.389266 13 C -0.113077 0.002375 0.477318 -0.038817 -0.026261 0.001811 14 H -0.001590 0.000040 -0.031827 0.001341 0.001811 0.006170 15 C 0.003913 -0.000056 -0.100397 -0.001534 -0.000151 -0.000048 16 N -0.000009 0.000000 -0.000966 0.000065 -0.000002 0.000000 17 C -0.100420 -0.001534 0.003913 -0.000056 0.120315 -0.040296 18 N -0.000967 0.000065 -0.000009 0.000000 -0.092085 -0.000201 13 14 15 16 17 18 1 C 0.054356 -0.017372 -0.015824 -0.000955 0.000664 0.000004 2 H -0.010674 -0.001091 -0.000273 0.000055 -0.000022 0.000000 3 H -0.011290 0.000518 -0.000348 0.000103 -0.000025 0.000000 4 C -0.011714 -0.004771 0.000664 0.000004 -0.015825 -0.000955 5 H 0.001008 0.000137 -0.000022 0.000000 -0.000274 0.000055 6 H 0.000921 0.000033 -0.000025 0.000000 -0.000348 0.000103 7 C -0.113077 -0.001590 0.003913 -0.000009 -0.100420 -0.000967 8 H 0.002375 0.000040 -0.000056 0.000000 -0.001534 0.000065 9 C 0.477318 -0.031827 -0.100397 -0.000966 0.003913 -0.000009 10 H -0.038817 0.001341 -0.001534 0.000065 -0.000056 0.000000 11 C -0.026261 0.001811 -0.000151 -0.000002 0.120315 -0.092085 12 H 0.001811 0.006170 -0.000048 0.000000 -0.040296 -0.000201 13 C 5.492074 0.400363 0.120401 -0.092065 -0.000151 -0.000002 14 H 0.400363 0.389277 -0.040280 -0.000201 -0.000048 0.000000 15 C 0.120401 -0.040280 4.855646 0.865255 -0.000011 0.000000 16 N -0.092065 -0.000201 0.865255 6.731160 0.000000 0.000000 17 C -0.000151 -0.000048 -0.000011 0.000000 4.855738 0.865282 18 N -0.000002 0.000000 0.000000 0.000000 0.865282 6.731152 Mulliken atomic charges: 1 1 C -0.437500 2 H 0.242965 3 H 0.254298 4 C -0.437485 5 H 0.242999 6 H 0.254288 7 C -0.187719 8 H 0.266418 9 C -0.187769 10 H 0.266422 11 C -0.246633 12 H 0.297498 13 C -0.246573 14 H 0.297490 15 C 0.313090 16 N -0.502445 17 C 0.313097 18 N -0.502442 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059764 4 C 0.059802 7 C 0.078699 9 C 0.078654 11 C 0.050865 13 C 0.050916 15 C 0.313090 16 N -0.502445 17 C 0.313097 18 N -0.502442 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.111825 2 H 0.055891 3 H 0.042749 4 C -0.111736 5 H 0.055953 6 H 0.042709 7 C -0.126415 8 H 0.065743 9 C -0.126371 10 H 0.065759 11 C 0.259881 12 H 0.024027 13 C 0.259944 14 H 0.024022 15 C 0.148394 16 N -0.358578 17 C 0.148452 18 N -0.358600 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013186 2 H 0.000000 3 H 0.000000 4 C -0.013074 5 H 0.000000 6 H 0.000000 7 C -0.060672 8 H 0.000000 9 C -0.060612 10 H 0.000000 11 C 0.283909 12 H 0.000000 13 C 0.283967 14 H 0.000000 15 C 0.148394 16 N -0.358578 17 C 0.148452 18 N -0.358600 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1756.2552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.3905 Z= -0.1065 Tot= 0.4047 Quadrupole moment (field-independent basis, Debye-Ang): XX= -98.9413 YY= -58.0554 ZZ= -54.9309 XY= 0.0018 XZ= 0.0004 YZ= -3.3053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2988 YY= 12.5871 ZZ= 15.7117 XY= 0.0018 XZ= 0.0004 YZ= -3.3053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0020 YYY= 0.5587 ZZZ= -0.4574 XYY= 0.0007 XXY= 4.5247 XXZ= 4.7524 XZZ= 0.0003 YZZ= 0.1699 YYZ= 3.4122 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2777.9241 YYYY= -429.4772 ZZZZ= -116.8694 XXXY= 0.0224 XXXZ= 0.0070 YYYX= 0.0022 YYYZ= -21.4623 ZZZX= 0.0010 ZZZY= -4.9837 XXYY= -367.4954 XXZZ= -320.2931 YYZZ= -83.1222 XXYZ= -6.2285 YYXZ= -0.0012 ZZXY= 0.0000 N-N= 4.426478587848D+02 E-N=-1.849117824440D+03 KE= 4.132966895114D+02 Exact polarizability: 142.677 0.000 75.042 0.000 -6.728 51.229 Approx polarizability: 133.706 -0.001 73.079 0.001 -8.118 48.808 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 --- -809.0714 -0.0005 -0.0004 -0.0004 0.7263 1.3972 Low frequencies --- 2.3971 99.2154 128.8488 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -809.0714 99.2154 128.8488 Red. masses -- 7.2549 8.8538 9.1540 Frc consts -- 2.7981 0.0513 0.0895 IR Inten -- 131.6547 11.1369 12.6813 Raman Activ -- 164.9038 0.0450 0.6650 Depolar (P) -- 0.6822 0.6292 0.3485 Depolar (U) -- 0.8111 0.7724 0.5169 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.33 0.11 0.00 0.04 0.17 -0.01 0.17 0.00 2 1 -0.03 -0.16 -0.08 0.00 0.05 0.18 0.00 0.20 0.01 3 1 -0.02 -0.16 -0.05 0.00 0.04 0.17 0.00 0.16 0.00 4 6 -0.14 0.33 0.11 0.00 0.04 0.17 0.00 0.17 0.00 5 1 0.03 -0.16 -0.08 0.00 0.05 0.18 0.00 0.20 0.01 6 1 0.02 -0.16 -0.05 0.00 0.04 0.17 0.00 0.16 0.00 7 6 0.10 0.02 -0.05 0.00 0.08 0.23 -0.01 0.17 -0.10 8 1 0.00 0.13 0.10 0.03 0.10 0.22 -0.02 0.11 -0.14 9 6 -0.10 0.02 -0.05 0.00 0.08 0.23 0.01 0.17 -0.10 10 1 0.00 0.13 0.10 -0.03 0.10 0.22 0.02 0.11 -0.14 11 6 0.08 -0.34 -0.07 -0.05 0.04 0.14 0.04 0.19 -0.04 12 1 -0.10 0.28 0.20 -0.15 0.01 0.17 0.10 0.25 -0.05 13 6 -0.08 -0.34 -0.07 0.05 0.04 0.14 -0.04 0.19 -0.04 14 1 0.10 0.28 0.20 0.15 0.01 0.17 -0.10 0.24 -0.05 15 6 -0.01 -0.04 -0.01 0.02 -0.04 -0.12 -0.06 -0.07 0.02 16 7 -0.01 0.02 0.00 -0.02 -0.12 -0.42 -0.08 -0.44 0.12 17 6 0.01 -0.04 -0.01 -0.02 -0.04 -0.12 0.06 -0.07 0.02 18 7 0.01 0.02 0.00 0.02 -0.12 -0.42 0.08 -0.44 0.12 4 5 6 A A A Frequencies -- 145.3628 169.8477 248.1632 Red. masses -- 2.0950 5.3766 5.4465 Frc consts -- 0.0261 0.0914 0.1976 IR Inten -- 0.4395 2.1536 0.4035 Raman Activ -- 0.0409 5.3150 2.9771 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.19 0.29 0.12 0.02 0.01 0.04 -0.06 2 1 -0.27 -0.03 0.39 0.35 0.18 0.01 0.10 -0.02 -0.15 3 1 0.27 -0.18 0.34 0.28 0.19 0.02 -0.08 0.14 -0.10 4 6 -0.01 0.05 -0.19 0.29 -0.12 -0.02 0.01 -0.04 0.06 5 1 -0.27 0.03 -0.39 0.35 -0.18 -0.01 0.10 0.02 0.15 6 1 0.27 0.18 -0.34 0.28 -0.19 -0.02 -0.08 -0.14 0.10 7 6 0.01 0.00 -0.01 -0.08 -0.05 -0.01 0.11 0.03 -0.16 8 1 0.01 0.01 -0.01 -0.10 -0.05 0.00 0.30 0.05 -0.28 9 6 0.01 0.00 0.01 -0.08 0.05 0.01 0.11 -0.03 0.16 10 1 0.01 -0.01 0.01 -0.10 0.05 0.00 0.30 -0.05 0.28 11 6 0.01 -0.03 -0.04 -0.06 -0.09 -0.04 -0.03 0.09 -0.24 12 1 0.02 -0.08 -0.06 -0.05 -0.14 -0.06 -0.08 0.15 -0.20 13 6 0.01 0.03 0.04 -0.06 0.09 0.04 -0.03 -0.09 0.24 14 1 0.02 0.08 0.06 -0.05 0.14 0.06 -0.08 -0.15 0.20 15 6 0.00 0.01 0.00 -0.07 -0.01 0.01 -0.04 -0.06 0.15 16 7 -0.01 0.00 -0.07 -0.10 -0.22 -0.05 -0.06 0.09 -0.21 17 6 0.00 -0.01 0.00 -0.07 0.01 -0.01 -0.04 0.06 -0.15 18 7 -0.01 0.00 0.07 -0.10 0.22 0.05 -0.06 -0.09 0.21 7 8 9 A A A Frequencies -- 288.4635 315.2328 331.3820 Red. masses -- 6.7604 8.2227 3.3386 Frc consts -- 0.3314 0.4814 0.2160 IR Inten -- 1.5775 0.7434 2.2769 Raman Activ -- 5.8868 6.8902 10.7988 Depolar (P) -- 0.7500 0.3209 0.7481 Depolar (U) -- 0.8571 0.4859 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.02 0.06 0.01 0.03 0.05 0.00 -0.14 0.07 2 1 0.09 -0.07 0.11 -0.01 0.06 0.07 0.00 -0.01 0.15 3 1 0.27 -0.18 0.08 -0.01 -0.08 0.03 0.00 -0.30 0.05 4 6 0.20 0.02 -0.06 -0.01 0.03 0.05 0.00 -0.14 0.07 5 1 0.09 0.07 -0.11 0.01 0.06 0.07 0.00 -0.01 0.15 6 1 0.27 0.18 -0.08 0.01 -0.08 0.03 0.00 -0.30 0.05 7 6 0.00 0.14 0.06 -0.02 0.03 0.08 0.00 0.19 0.06 8 1 0.05 0.23 0.09 0.10 0.17 0.09 -0.03 0.41 0.24 9 6 0.00 -0.14 -0.06 0.02 0.03 0.08 0.00 0.19 0.06 10 1 0.05 -0.23 -0.09 -0.10 0.17 0.09 0.03 0.41 0.24 11 6 -0.10 0.31 0.13 -0.23 0.00 -0.12 0.06 -0.05 -0.13 12 1 -0.07 0.17 0.08 -0.35 -0.05 -0.07 0.07 -0.14 -0.16 13 6 -0.10 -0.31 -0.13 0.23 0.00 -0.12 -0.06 -0.05 -0.13 14 1 -0.07 -0.17 -0.08 0.35 -0.05 -0.07 -0.07 -0.14 -0.16 15 6 -0.08 -0.18 -0.06 0.29 0.02 -0.16 -0.07 -0.02 -0.08 16 7 -0.04 0.14 0.04 0.32 -0.08 0.12 -0.05 0.02 0.05 17 6 -0.08 0.18 0.06 -0.29 0.02 -0.16 0.07 -0.02 -0.08 18 7 -0.04 -0.14 -0.04 -0.32 -0.08 0.12 0.05 0.02 0.05 10 11 12 A A A Frequencies -- 486.1877 548.4175 610.4596 Red. masses -- 3.1592 3.0430 5.9864 Frc consts -- 0.4400 0.5392 1.3144 IR Inten -- 4.8635 0.1426 0.3834 Raman Activ -- 6.6526 1.6430 6.1694 Depolar (P) -- 0.7500 0.7500 0.2172 Depolar (U) -- 0.8571 0.8571 0.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.26 0.08 0.02 -0.10 -0.05 0.02 -0.04 -0.02 2 1 -0.02 0.32 0.07 0.04 -0.11 -0.07 -0.02 0.02 0.05 3 1 -0.06 0.35 0.10 -0.01 -0.07 -0.07 0.03 -0.25 -0.04 4 6 -0.09 -0.26 -0.08 0.02 0.10 0.05 -0.02 -0.04 -0.02 5 1 -0.02 -0.32 -0.07 0.04 0.11 0.07 0.02 0.02 0.05 6 1 -0.06 -0.35 -0.10 -0.01 0.07 0.07 -0.03 -0.25 -0.04 7 6 0.03 0.06 0.07 0.03 0.14 0.18 -0.03 0.10 -0.10 8 1 0.01 0.19 0.18 -0.04 0.36 0.39 -0.06 0.34 0.08 9 6 0.03 -0.06 -0.07 0.03 -0.14 -0.18 0.03 0.10 -0.10 10 1 0.01 -0.19 -0.18 -0.04 -0.36 -0.39 0.06 0.34 0.08 11 6 0.01 -0.01 -0.01 0.01 -0.08 -0.03 -0.01 -0.02 -0.07 12 1 0.04 -0.27 -0.11 -0.10 -0.29 -0.05 0.24 0.01 -0.17 13 6 0.01 0.01 0.01 0.01 0.08 0.03 0.01 -0.02 -0.07 14 1 0.04 0.27 0.11 -0.10 0.29 0.05 -0.24 0.01 -0.17 15 6 0.02 -0.07 -0.01 -0.01 0.02 0.13 0.13 -0.03 0.37 16 7 0.03 0.04 0.01 -0.03 0.00 -0.05 0.10 -0.01 -0.15 17 6 0.02 0.07 0.01 -0.01 -0.02 -0.13 -0.13 -0.03 0.37 18 7 0.03 -0.04 -0.01 -0.03 0.00 0.05 -0.10 -0.01 -0.15 13 14 15 A A A Frequencies -- 618.8914 629.7057 686.0572 Red. masses -- 7.9386 4.3462 6.4262 Frc consts -- 1.7915 1.0154 1.7821 IR Inten -- 0.8170 0.0653 0.0906 Raman Activ -- 7.6728 13.5344 22.4633 Depolar (P) -- 0.5728 0.7500 0.7500 Depolar (U) -- 0.7284 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.02 0.00 0.01 0.01 -0.03 0.10 0.04 2 1 0.00 0.23 0.08 -0.02 0.06 0.05 -0.06 0.12 0.07 3 1 -0.01 0.17 0.05 0.01 -0.04 0.01 0.00 -0.02 0.04 4 6 0.04 0.08 0.02 0.00 -0.01 -0.01 -0.03 -0.10 -0.04 5 1 0.00 0.23 0.08 -0.02 -0.05 -0.05 -0.06 -0.12 -0.07 6 1 0.01 0.17 0.05 0.01 0.04 -0.01 0.00 0.02 -0.04 7 6 -0.05 0.08 -0.01 0.10 -0.21 0.07 -0.06 0.05 0.03 8 1 0.00 -0.16 -0.23 -0.04 -0.42 0.02 -0.05 -0.11 -0.09 9 6 0.05 0.08 -0.01 0.10 0.21 -0.07 -0.06 -0.05 -0.03 10 1 0.00 -0.16 -0.23 -0.04 0.42 -0.02 -0.05 0.11 0.09 11 6 -0.02 0.10 0.01 0.00 -0.07 0.15 -0.04 0.20 0.16 12 1 0.08 0.10 -0.03 -0.28 -0.03 0.28 -0.16 0.35 0.25 13 6 0.02 0.10 0.01 0.00 0.07 -0.15 -0.04 -0.20 -0.16 14 1 -0.08 0.10 -0.03 -0.28 0.03 -0.28 -0.16 -0.35 -0.25 15 6 -0.02 -0.50 -0.03 -0.03 -0.17 0.16 0.10 0.26 0.25 16 7 0.05 0.18 0.02 -0.04 0.06 -0.06 0.04 -0.10 -0.10 17 6 0.02 -0.50 -0.03 -0.03 0.17 -0.16 0.10 -0.26 -0.25 18 7 -0.05 0.18 0.02 -0.04 -0.06 0.06 0.04 0.10 0.10 16 17 18 A A A Frequencies -- 727.2636 741.3238 856.3926 Red. masses -- 7.5922 1.1364 1.4672 Frc consts -- 2.3659 0.3680 0.6340 IR Inten -- 1.2014 3.6186 39.6711 Raman Activ -- 0.0348 15.7038 69.9530 Depolar (P) -- 0.7500 0.4758 0.3297 Depolar (U) -- 0.8571 0.6448 0.4959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 -0.01 0.04 -0.05 0.05 -0.06 -0.05 2 1 -0.02 0.03 0.01 -0.10 0.46 0.28 -0.07 -0.17 -0.03 3 1 -0.01 0.02 0.01 0.11 -0.42 -0.03 0.06 -0.32 -0.07 4 6 -0.02 -0.03 -0.01 0.01 0.04 -0.05 -0.05 -0.06 -0.05 5 1 -0.02 -0.03 -0.01 0.10 0.46 0.28 0.07 -0.17 -0.03 6 1 -0.02 -0.02 -0.01 -0.11 -0.42 -0.03 -0.06 -0.32 -0.07 7 6 0.35 -0.02 0.06 0.00 -0.03 0.03 0.02 0.08 0.00 8 1 0.45 -0.02 0.00 0.02 -0.06 -0.01 0.02 -0.23 -0.22 9 6 0.35 0.02 -0.06 0.00 -0.03 0.03 -0.02 0.08 0.00 10 1 0.45 0.02 0.00 -0.02 -0.06 -0.01 -0.02 -0.23 -0.22 11 6 0.04 0.04 0.05 0.00 0.00 0.00 0.03 0.00 0.06 12 1 -0.01 0.02 0.07 0.00 -0.07 -0.02 -0.11 0.40 0.24 13 6 0.04 -0.04 -0.05 0.00 0.00 0.00 -0.03 0.00 0.06 14 1 -0.01 -0.02 -0.07 0.00 -0.07 -0.02 0.11 0.40 0.24 15 6 -0.17 0.24 -0.14 -0.01 0.01 0.00 0.02 0.00 -0.01 16 7 -0.21 -0.04 0.05 -0.01 0.00 0.00 0.03 0.00 0.00 17 6 -0.17 -0.24 0.14 0.01 0.01 0.00 -0.02 0.00 -0.01 18 7 -0.21 0.04 -0.05 0.01 0.00 0.00 -0.03 0.00 0.00 19 20 21 A A A Frequencies -- 971.0401 995.0421 1029.7583 Red. masses -- 1.1372 1.3231 1.4762 Frc consts -- 0.6318 0.7718 0.9223 IR Inten -- 12.6126 25.7527 10.6282 Raman Activ -- 13.8679 36.5549 23.7805 Depolar (P) -- 0.3092 0.2240 0.7500 Depolar (U) -- 0.4724 0.3660 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.02 0.02 0.00 -0.01 0.00 -0.01 2 1 0.39 0.20 -0.12 -0.26 -0.13 0.09 0.04 0.25 0.11 3 1 -0.37 -0.01 -0.19 0.25 0.17 0.18 0.07 0.08 0.05 4 6 0.01 -0.01 0.03 0.02 0.02 0.00 -0.01 0.00 0.01 5 1 -0.39 0.20 -0.12 0.26 -0.13 0.09 0.04 -0.25 -0.11 6 1 0.37 -0.01 -0.19 -0.25 0.17 0.18 0.07 -0.08 -0.05 7 6 0.00 0.03 0.04 -0.01 0.04 0.06 -0.01 0.09 0.03 8 1 0.06 -0.26 -0.20 0.09 -0.37 -0.30 0.04 -0.08 -0.14 9 6 0.00 0.03 0.04 0.01 0.04 0.06 -0.01 -0.09 -0.03 10 1 -0.06 -0.26 -0.20 -0.09 -0.37 -0.30 0.04 0.08 0.14 11 6 0.00 -0.02 -0.04 -0.01 -0.03 -0.07 0.06 -0.08 -0.01 12 1 0.01 -0.03 -0.04 0.02 -0.14 -0.12 -0.08 0.55 0.24 13 6 0.00 -0.02 -0.04 0.01 -0.03 -0.07 0.06 0.08 0.01 14 1 -0.01 -0.03 -0.04 -0.02 -0.14 -0.12 -0.08 -0.55 -0.24 15 6 0.00 0.01 0.02 0.00 0.02 0.03 -0.02 -0.03 -0.01 16 7 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 17 6 0.00 0.01 0.02 0.00 0.02 0.03 -0.02 0.03 0.01 18 7 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 22 23 24 A A A Frequencies -- 1077.2912 1123.6719 1137.7625 Red. masses -- 2.7737 1.4386 1.7833 Frc consts -- 1.8966 1.0702 1.3601 IR Inten -- 0.0597 0.0042 0.7350 Raman Activ -- 21.5531 1.4654 0.0719 Depolar (P) -- 0.2038 0.7500 0.7500 Depolar (U) -- 0.3386 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.06 2 1 0.02 0.20 0.09 -0.02 0.32 0.16 0.01 -0.41 -0.20 3 1 0.05 0.19 0.07 0.03 -0.31 -0.06 -0.05 0.38 0.07 4 6 0.03 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 -0.06 5 1 -0.02 0.20 0.09 -0.02 -0.32 -0.16 0.01 0.41 0.20 6 1 -0.05 0.19 0.07 0.03 0.31 0.06 -0.05 -0.38 -0.07 7 6 -0.04 0.06 -0.05 -0.01 -0.04 -0.09 -0.04 0.01 -0.04 8 1 -0.35 -0.17 -0.01 -0.07 0.39 0.26 -0.11 0.06 0.04 9 6 0.04 0.06 -0.05 -0.01 0.04 0.09 -0.04 -0.01 0.04 10 1 0.35 -0.17 -0.01 -0.07 -0.39 -0.26 -0.11 -0.06 -0.04 11 6 0.19 -0.05 0.10 0.07 0.00 0.03 0.13 0.00 0.06 12 1 0.25 -0.33 -0.02 0.16 0.05 0.01 0.30 0.04 0.00 13 6 -0.19 -0.05 0.10 0.07 0.00 -0.03 0.13 0.00 -0.06 14 1 -0.25 -0.33 -0.02 0.16 -0.05 -0.01 0.30 -0.04 0.00 15 6 0.06 0.03 -0.06 -0.02 0.00 0.03 -0.03 -0.01 0.05 16 7 0.10 -0.02 0.00 -0.04 0.00 0.00 -0.06 0.01 0.00 17 6 -0.06 0.03 -0.06 -0.02 0.00 -0.03 -0.03 0.01 -0.05 18 7 -0.10 -0.02 0.00 -0.04 0.00 0.00 -0.06 -0.01 0.00 25 26 27 A A A Frequencies -- 1149.0022 1171.1408 1185.3757 Red. masses -- 1.3031 1.1648 1.3234 Frc consts -- 1.0136 0.9413 1.0956 IR Inten -- 7.9558 84.8434 1.7112 Raman Activ -- 2.1123 1.2896 0.5721 Depolar (P) -- 0.7500 0.6424 0.7500 Depolar (U) -- 0.8571 0.7823 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.01 -0.05 -0.02 0.02 0.10 0.03 2 1 0.04 -0.11 -0.06 0.09 0.33 0.14 -0.15 -0.39 -0.15 3 1 0.02 0.31 0.08 0.13 0.37 0.11 -0.11 -0.45 -0.12 4 6 0.00 0.02 -0.03 0.01 -0.05 -0.02 0.02 -0.10 -0.03 5 1 0.04 0.11 0.06 -0.09 0.33 0.14 -0.15 0.39 0.15 6 1 0.02 -0.31 -0.08 -0.13 0.37 0.12 -0.11 0.45 0.12 7 6 0.03 -0.07 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 8 1 -0.01 0.35 0.31 0.06 0.08 0.05 -0.01 0.04 0.05 9 6 0.03 0.07 0.02 -0.01 -0.01 0.02 0.00 0.00 -0.02 10 1 -0.01 -0.35 -0.30 -0.06 0.08 0.05 -0.01 -0.04 -0.05 11 6 -0.07 -0.01 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.03 12 1 -0.22 0.29 0.14 -0.05 0.40 0.13 -0.05 0.22 0.07 13 6 -0.07 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.04 0.03 14 1 -0.22 -0.29 -0.14 0.05 0.40 0.13 -0.05 -0.22 -0.07 15 6 0.02 0.01 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 16 7 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 -0.01 0.02 0.00 0.01 0.01 0.00 0.00 0.01 18 7 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1248.8449 1338.2059 1383.5336 Red. masses -- 2.3765 1.8753 1.5130 Frc consts -- 2.1838 1.9786 1.7064 IR Inten -- 1.4296 7.1231 0.1243 Raman Activ -- 29.2633 70.2758 2.8186 Depolar (P) -- 0.1552 0.1431 0.7500 Depolar (U) -- 0.2687 0.2504 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.18 -0.03 -0.01 0.00 -0.02 0.10 2 1 -0.02 -0.09 -0.03 0.36 0.14 0.00 0.34 0.07 -0.07 3 1 -0.02 -0.06 -0.02 0.37 0.10 0.10 -0.36 -0.10 -0.13 4 6 0.00 0.01 0.01 -0.18 -0.03 -0.01 0.00 0.02 -0.10 5 1 0.02 -0.09 -0.03 -0.36 0.14 0.00 0.34 -0.07 0.07 6 1 0.02 -0.06 -0.02 -0.37 0.10 0.10 -0.36 0.10 0.12 7 6 0.15 -0.07 0.06 0.05 0.03 -0.03 -0.01 0.04 -0.06 8 1 0.53 0.10 -0.05 0.16 0.02 -0.10 0.27 0.17 -0.16 9 6 -0.15 -0.07 0.06 -0.05 0.03 -0.03 -0.01 -0.04 0.06 10 1 -0.53 0.10 -0.05 -0.16 0.02 -0.10 0.27 -0.17 0.16 11 6 0.14 0.08 -0.03 -0.03 0.01 0.04 -0.01 -0.05 0.06 12 1 0.34 0.06 -0.13 -0.10 -0.33 -0.04 -0.19 -0.15 0.11 13 6 -0.14 0.08 -0.03 0.03 0.01 0.04 -0.01 0.05 -0.06 14 1 -0.34 0.06 -0.13 0.10 -0.33 -0.04 -0.19 0.15 -0.11 15 6 0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 16 7 0.06 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 17 6 -0.03 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 7 -0.06 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1398.1164 1430.6817 1481.1453 Red. masses -- 1.4835 1.5506 1.2925 Frc consts -- 1.7086 1.8700 1.6706 IR Inten -- 0.1196 0.9654 2.2107 Raman Activ -- 7.3828 77.9287 1.0249 Depolar (P) -- 0.7500 0.3092 0.7500 Depolar (U) -- 0.8571 0.4724 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.08 0.09 0.01 0.01 0.00 -0.01 0.00 2 1 0.34 0.17 -0.03 0.16 -0.08 -0.08 0.01 0.01 0.00 3 1 -0.31 -0.08 -0.10 0.17 -0.09 0.02 0.00 0.01 0.00 4 6 0.00 0.03 -0.08 -0.09 0.01 0.01 0.00 0.01 0.00 5 1 0.34 -0.17 0.03 -0.16 -0.08 -0.08 0.01 -0.01 0.00 6 1 -0.31 0.08 0.10 -0.17 -0.09 0.02 0.00 -0.01 0.00 7 6 0.01 -0.04 0.06 -0.06 -0.05 0.06 -0.01 -0.03 0.05 8 1 -0.29 -0.18 0.17 -0.37 -0.18 0.19 0.38 0.12 -0.10 9 6 0.01 0.04 -0.06 0.06 -0.05 0.06 -0.01 0.03 -0.05 10 1 -0.29 0.18 -0.17 0.37 -0.18 0.19 0.38 -0.12 0.10 11 6 0.01 0.05 -0.07 0.01 0.04 -0.06 -0.08 -0.03 0.03 12 1 0.18 0.18 -0.11 0.34 0.24 -0.14 0.51 0.19 -0.15 13 6 0.01 -0.05 0.07 -0.01 0.04 -0.06 -0.08 0.03 -0.03 14 1 0.18 -0.18 0.11 -0.34 0.24 -0.14 0.51 -0.19 0.15 15 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 16 7 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 18 7 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1490.3280 1628.4127 1669.3463 Red. masses -- 1.5609 1.1063 1.5275 Frc consts -- 2.0426 1.7284 2.5079 IR Inten -- 2.8820 1.8875 18.1545 Raman Activ -- 6.5023 3.0817 96.4756 Depolar (P) -- 0.2593 0.7500 0.2102 Depolar (U) -- 0.4119 0.8571 0.3474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.07 0.01 0.00 0.07 -0.03 -0.01 2 1 -0.01 -0.01 0.00 0.38 -0.02 -0.31 -0.30 0.05 0.29 3 1 -0.01 0.01 0.00 0.40 -0.19 0.24 -0.30 0.22 -0.19 4 6 0.01 0.00 0.00 -0.07 -0.01 0.00 -0.07 -0.03 -0.01 5 1 0.01 -0.01 0.00 0.38 0.02 0.31 0.30 0.05 0.29 6 1 0.01 0.01 0.00 0.40 0.19 -0.24 0.30 0.22 -0.19 7 6 0.10 -0.02 0.01 0.00 0.00 0.00 0.11 0.02 -0.01 8 1 -0.34 -0.19 0.21 0.00 0.00 0.00 -0.18 -0.12 0.08 9 6 -0.10 -0.02 0.01 0.00 0.00 0.00 -0.11 0.02 -0.01 10 1 0.34 -0.19 0.21 0.00 0.00 0.00 0.18 -0.12 0.08 11 6 0.07 0.06 -0.07 0.00 0.00 0.00 -0.07 -0.01 0.02 12 1 -0.51 -0.11 0.11 0.00 -0.01 0.00 0.25 0.02 -0.10 13 6 -0.07 0.06 -0.07 0.00 0.00 0.00 0.07 -0.01 0.02 14 1 0.51 -0.11 0.11 0.00 0.01 0.00 -0.25 0.02 -0.10 15 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 16 7 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 18 7 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1714.5641 1722.7736 2579.8359 Red. masses -- 2.6328 2.2566 12.6351 Frc consts -- 4.5602 3.9461 49.5465 IR Inten -- 7.9864 0.2773 61.1823 Raman Activ -- 2.4306 225.7636 3.8541 Depolar (P) -- 0.7500 0.4751 0.3759 Depolar (U) -- 0.8571 0.6441 0.5464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 -0.02 -0.01 0.27 0.04 -0.26 0.01 0.00 0.00 3 1 0.00 -0.01 -0.01 0.28 -0.13 0.24 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.02 0.00 -0.27 0.04 -0.26 0.01 0.00 0.00 6 1 0.00 0.01 0.01 -0.28 -0.13 0.24 0.01 -0.01 0.00 7 6 0.13 0.11 -0.11 0.15 0.04 -0.03 0.00 0.00 0.00 8 1 -0.53 -0.17 0.11 -0.19 -0.13 0.09 0.00 0.00 -0.01 9 6 0.13 -0.11 0.11 -0.15 0.04 -0.03 0.00 0.00 0.00 10 1 -0.53 0.17 -0.11 0.19 -0.13 0.09 0.00 0.00 0.01 11 6 -0.14 -0.09 0.07 -0.09 -0.04 0.03 -0.07 -0.01 0.00 12 1 0.31 0.07 -0.05 0.28 0.06 -0.08 -0.04 0.01 -0.01 13 6 -0.14 0.09 -0.07 0.09 -0.04 0.03 -0.08 0.01 0.01 14 1 0.31 -0.07 0.05 -0.28 0.06 -0.08 -0.05 -0.01 0.01 15 6 0.00 -0.01 0.02 0.00 0.00 -0.01 0.60 -0.06 -0.06 16 7 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.44 0.04 0.04 17 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.52 0.05 0.05 18 7 0.02 0.00 0.01 0.01 0.00 0.00 -0.38 -0.04 -0.04 40 41 42 A A A Frequencies -- 2580.3353 3325.1976 3337.8070 Red. masses -- 12.6166 1.0526 1.0646 Frc consts -- 49.4930 6.8574 6.9879 IR Inten -- 1.4992 1.0949 5.4520 Raman Activ -- 643.1951 30.8289 111.3348 Depolar (P) -- 0.3013 0.7499 0.1161 Depolar (U) -- 0.4631 0.8571 0.2081 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.02 0.01 -0.05 0.02 -0.01 2 1 0.00 0.00 0.00 -0.29 0.27 -0.44 0.28 -0.26 0.42 3 1 0.00 -0.01 0.00 -0.19 -0.05 0.34 0.20 0.05 -0.36 4 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.05 0.02 -0.01 5 1 0.00 0.00 0.00 -0.29 -0.26 0.44 -0.28 -0.26 0.43 6 1 0.00 -0.01 0.00 -0.19 0.05 -0.33 -0.20 0.05 -0.36 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.08 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.01 -0.01 -0.02 0.01 -0.04 -0.02 0.01 -0.03 13 6 0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 0.00 -0.01 -0.02 -0.01 0.04 0.02 0.01 -0.03 15 6 -0.52 0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.38 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.60 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.44 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3358.8669 3376.8438 3391.7121 Red. masses -- 1.0889 1.0951 1.0888 Frc consts -- 7.2384 7.3574 7.3799 IR Inten -- 2.2803 2.0099 1.7928 Raman Activ -- 43.4476 130.6482 1.5800 Depolar (P) -- 0.7500 0.1734 0.7182 Depolar (U) -- 0.8571 0.2955 0.8360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.03 3 1 0.01 0.00 -0.01 -0.01 0.00 0.01 0.08 0.02 -0.13 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.03 6 1 0.01 0.00 0.01 0.01 0.00 0.01 0.07 -0.02 0.12 7 6 -0.03 0.03 -0.04 -0.03 0.03 -0.04 0.01 0.00 0.00 8 1 0.33 -0.35 0.50 0.33 -0.35 0.49 -0.04 0.05 -0.07 9 6 -0.03 -0.03 0.04 0.03 0.03 -0.04 0.01 0.00 -0.01 10 1 0.33 0.36 -0.50 -0.33 -0.35 0.49 -0.05 -0.06 0.08 11 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.02 -0.02 0.05 12 1 -0.04 0.03 -0.09 -0.06 0.04 -0.13 -0.24 0.18 -0.57 13 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 -0.05 14 1 -0.04 -0.03 0.09 0.06 0.04 -0.14 -0.26 -0.20 0.63 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3394.6781 3409.7042 3435.9370 Red. masses -- 1.0857 1.1124 1.1158 Frc consts -- 7.3714 7.6199 7.7610 IR Inten -- 0.0745 0.3452 3.0432 Raman Activ -- 43.4437 55.0766 35.6658 Depolar (P) -- 0.3119 0.7500 0.7425 Depolar (U) -- 0.4755 0.8571 0.8522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.06 0.01 0.02 -0.07 2 1 0.00 0.00 0.01 0.19 -0.17 0.28 0.21 -0.18 0.30 3 1 0.03 0.01 -0.05 -0.29 -0.06 0.49 -0.29 -0.06 0.49 4 6 0.00 0.00 0.01 0.01 -0.02 0.06 -0.01 0.02 -0.07 5 1 0.00 0.00 0.00 0.19 0.17 -0.28 -0.21 -0.18 0.30 6 1 -0.04 0.01 -0.06 -0.29 0.06 -0.49 0.29 -0.06 0.49 7 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.07 -0.08 0.11 -0.01 0.01 -0.01 0.00 0.00 0.00 9 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 -0.08 0.11 -0.01 -0.01 0.01 0.00 0.00 0.00 11 6 -0.02 0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.26 -0.20 0.64 -0.06 0.04 -0.14 0.02 -0.01 0.05 13 6 0.02 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 -0.24 -0.18 0.58 -0.06 -0.04 0.13 -0.02 -0.01 0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 7 and mass 14.00307 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 132.06875 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 520.470592610.716172974.20221 X 1.00000 0.00000 0.00000 Y 0.00000 0.99975 -0.02253 Z 0.00000 0.02253 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.16641 0.03318 0.02912 Rotational constants (GHZ): 3.46752 0.69128 0.60680 1 imaginary frequencies ignored. Zero-point vibrational energy 395773.5 (Joules/Mol) 94.59215 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.75 185.38 209.14 244.37 357.05 (Kelvin) 415.03 453.55 476.78 699.51 789.05 878.31 890.45 906.00 987.08 1046.37 1066.60 1232.16 1397.11 1431.64 1481.59 1549.98 1616.71 1636.98 1653.16 1685.01 1705.49 1796.81 1925.38 1990.59 2011.58 2058.43 2131.04 2144.25 2342.92 2401.81 2466.87 2478.68 3711.80 3712.52 4784.21 4802.35 4832.65 4858.52 4879.91 4884.18 4905.80 4943.54 Zero-point correction= 0.150742 (Hartree/Particle) Thermal correction to Energy= 0.159521 Thermal correction to Enthalpy= 0.160465 Thermal correction to Gibbs Free Energy= 0.116741 Sum of electronic and zero-point Energies= -413.892462 Sum of electronic and thermal Energies= -413.883684 Sum of electronic and thermal Enthalpies= -413.882740 Sum of electronic and thermal Free Energies= -413.926463 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.101 32.249 92.024 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.547 Rotational 0.889 2.981 29.781 Vibrational 98.323 26.287 21.695 Vibration 1 0.604 1.950 3.470 Vibration 2 0.611 1.924 2.963 Vibration 3 0.617 1.908 2.732 Vibration 4 0.625 1.880 2.437 Vibration 5 0.662 1.766 1.744 Vibration 6 0.685 1.695 1.483 Vibration 7 0.703 1.645 1.335 Vibration 8 0.714 1.613 1.253 Vibration 9 0.842 1.281 0.694 Vibration 10 0.904 1.143 0.547 Vibration 11 0.970 1.010 0.432 Vibration 12 0.979 0.992 0.418 Q Log10(Q) Ln(Q) Total Bot 0.200823D-53 -53.697187 -123.642341 Total V=0 0.435769D+16 15.639257 36.010719 Vib (Bot) 0.467787D-67 -67.329952 -155.032943 Vib (Bot) 1 0.206882D+01 0.315723 0.726978 Vib (Bot) 2 0.158266D+01 0.199388 0.459107 Vib (Bot) 3 0.139676D+01 0.145121 0.334153 Vib (Bot) 4 0.118657D+01 0.074293 0.171066 Vib (Bot) 5 0.787147D+00 -0.103944 -0.239340 Vib (Bot) 6 0.663492D+00 -0.178164 -0.410239 Vib (Bot) 7 0.598019D+00 -0.223285 -0.514133 Vib (Bot) 8 0.563360D+00 -0.249214 -0.573837 Vib (Bot) 9 0.342166D+00 -0.465764 -1.072461 Vib (Bot) 10 0.286590D+00 -0.542739 -1.249704 Vib (Bot) 11 0.241967D+00 -0.616243 -1.418953 Vib (Bot) 12 0.236571D+00 -0.626038 -1.441507 Vib (V=0) 0.101506D+03 2.006492 4.620118 Vib (V=0) 1 0.262838D+01 0.419689 0.966369 Vib (V=0) 2 0.215976D+01 0.334406 0.769999 Vib (V=0) 3 0.198355D+01 0.297444 0.684889 Vib (V=0) 4 0.178761D+01 0.252273 0.580881 Vib (V=0) 5 0.143252D+01 0.156102 0.359438 Vib (V=0) 6 0.133080D+01 0.124111 0.285777 Vib (V=0) 7 0.127950D+01 0.107042 0.246473 Vib (V=0) 8 0.125324D+01 0.098035 0.225734 Vib (V=0) 9 0.110587D+01 0.043704 0.100631 Vib (V=0) 10 0.107631D+01 0.031938 0.073539 Vib (V=0) 11 0.105547D+01 0.023446 0.053987 Vib (V=0) 12 0.105314D+01 0.022487 0.051778 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.596562D+08 7.775655 17.904108 Rotational 0.719631D+06 5.857110 13.486493 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001242 0.000018268 -0.000001349 2 1 -0.000012766 -0.000033219 -0.000004274 3 1 0.000005466 0.000000350 0.000000636 4 6 0.000005787 -0.000035542 0.000016458 5 1 -0.000018340 0.000033450 -0.000001073 6 1 0.000006689 0.000005067 -0.000001653 7 6 -0.000022238 0.000026222 0.000020633 8 1 0.000000530 0.000004288 -0.000003567 9 6 0.000005199 -0.000012606 0.000002385 10 1 0.000004857 -0.000000140 -0.000003554 11 6 -0.000008529 0.000012305 -0.000028898 12 1 0.000013844 -0.000015314 0.000017045 13 6 0.000047315 -0.000047289 -0.000017482 14 1 0.000000887 -0.000005836 0.000000946 15 6 -0.000022274 0.000058286 0.000004911 16 7 -0.000003847 0.000007245 0.000004110 17 6 -0.000005089 -0.000015584 -0.000004522 18 7 0.000001266 0.000000050 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058286 RMS 0.000018003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070902 RMS 0.000010312 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04859 0.00277 0.00921 0.01052 0.01286 Eigenvalues --- 0.01360 0.01642 0.01824 0.01898 0.01907 Eigenvalues --- 0.01982 0.02044 0.02677 0.03416 0.03637 Eigenvalues --- 0.05031 0.06466 0.08344 0.08576 0.09834 Eigenvalues --- 0.09921 0.10472 0.10782 0.11123 0.11574 Eigenvalues --- 0.12673 0.13721 0.14885 0.14890 0.14968 Eigenvalues --- 0.15134 0.20220 0.31534 0.31601 0.33930 Eigenvalues --- 0.34091 0.35340 0.36665 0.37177 0.39970 Eigenvalues --- 0.40092 0.40497 0.40551 0.49478 0.50696 Eigenvalues --- 0.56296 1.49916 1.50045 Eigenvectors required to have negative eigenvalues: R10 R4 D5 D2 R13 1 0.41312 0.41311 -0.21574 0.21566 0.18019 R7 R6 R12 D38 D33 1 0.18011 0.17485 0.17479 -0.16661 0.16659 Angle between quadratic step and forces= 64.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019874 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00000 0.00000 -0.00002 -0.00002 2.02862 R2 2.02328 0.00000 0.00000 0.00000 0.00000 2.02329 R3 2.60132 0.00001 0.00000 -0.00005 -0.00005 2.60127 R4 4.17901 0.00000 0.00000 -0.00009 -0.00009 4.17892 R5 4.50751 0.00000 0.00000 0.00001 0.00001 4.50752 R6 4.69377 -0.00002 0.00000 -0.00068 -0.00068 4.69310 R7 4.68038 0.00000 0.00000 0.00019 0.00019 4.68057 R8 2.02860 0.00001 0.00000 0.00002 0.00002 2.02862 R9 2.02328 0.00000 0.00000 0.00001 0.00001 2.02329 R10 4.17882 0.00000 0.00000 0.00010 0.00010 4.17892 R11 4.50744 0.00000 0.00000 0.00008 0.00008 4.50752 R12 4.69325 -0.00001 0.00000 -0.00015 -0.00015 4.69310 R13 4.68055 0.00000 0.00000 0.00002 0.00002 4.68057 R14 2.02615 0.00000 0.00000 0.00000 0.00000 2.02615 R15 2.61732 0.00002 0.00000 0.00006 0.00006 2.61737 R16 2.60407 -0.00001 0.00000 -0.00003 -0.00003 2.60404 R17 2.02615 0.00000 0.00000 0.00000 0.00000 2.02615 R18 2.60403 0.00001 0.00000 0.00001 0.00001 2.60404 R19 2.02230 0.00002 0.00000 0.00006 0.00006 2.02235 R20 2.69827 -0.00001 0.00000 -0.00004 -0.00004 2.69823 R21 2.02236 0.00000 0.00000 0.00000 0.00000 2.02235 R22 2.69840 -0.00007 0.00000 -0.00017 -0.00017 2.69823 R23 2.15569 -0.00001 0.00000 -0.00001 -0.00001 2.15569 R24 2.15569 0.00000 0.00000 0.00000 0.00000 2.15569 A1 2.01309 -0.00002 0.00000 -0.00016 -0.00016 2.01293 A2 2.09042 0.00003 0.00000 0.00035 0.00035 2.09077 A3 1.31958 0.00000 0.00000 -0.00013 -0.00013 1.31945 A4 2.09375 -0.00001 0.00000 -0.00010 -0.00010 2.09366 A5 2.04406 0.00000 0.00000 0.00018 0.00018 2.04424 A6 1.89966 -0.00001 0.00000 -0.00006 -0.00006 1.89960 A7 1.71384 0.00000 0.00000 -0.00016 -0.00016 1.71368 A8 2.09042 0.00003 0.00000 0.00034 0.00034 2.09077 A9 2.09377 -0.00001 0.00000 -0.00011 -0.00011 2.09366 A10 1.89953 0.00001 0.00000 0.00007 0.00007 1.89960 A11 1.71352 0.00000 0.00000 0.00016 0.00016 1.71368 A12 2.01314 -0.00002 0.00000 -0.00020 -0.00020 2.01293 A13 1.31956 0.00000 0.00000 -0.00010 -0.00010 1.31945 A14 2.04429 0.00000 0.00000 -0.00005 -0.00005 2.04424 A15 2.07588 0.00001 0.00000 0.00003 0.00003 2.07591 A16 2.07687 0.00000 0.00000 0.00002 0.00002 2.07689 A17 2.11201 -0.00001 0.00000 -0.00008 -0.00008 2.11193 A18 2.07592 0.00000 0.00000 -0.00001 -0.00001 2.07591 A19 2.11188 0.00001 0.00000 0.00005 0.00005 2.11193 A20 2.07695 -0.00001 0.00000 -0.00006 -0.00006 2.07689 A21 1.78626 0.00001 0.00000 0.00011 0.00011 1.78637 A22 1.79729 0.00000 0.00000 -0.00007 -0.00007 1.79722 A23 0.74781 0.00000 0.00000 -0.00003 -0.00003 0.74778 A24 2.22919 0.00001 0.00000 0.00013 0.00013 2.22932 A25 1.23637 0.00001 0.00000 0.00000 0.00000 1.23637 A26 1.57124 -0.00001 0.00000 -0.00007 -0.00007 1.57117 A27 1.62971 0.00000 0.00000 0.00019 0.00019 1.62991 A28 1.93429 0.00000 0.00000 -0.00003 -0.00003 1.93426 A29 1.52618 0.00000 0.00000 -0.00015 -0.00015 1.52604 A30 2.10773 -0.00001 0.00000 -0.00009 -0.00009 2.10764 A31 2.10118 -0.00001 0.00000 -0.00002 -0.00002 2.10116 A32 1.99212 0.00002 0.00000 0.00010 0.00010 1.99222 A33 1.78635 0.00000 0.00000 0.00002 0.00002 1.78637 A34 1.79723 0.00000 0.00000 -0.00002 -0.00002 1.79722 A35 0.74778 0.00000 0.00000 0.00000 0.00000 0.74778 A36 2.22920 0.00001 0.00000 0.00012 0.00012 2.22932 A37 1.23619 0.00000 0.00000 0.00018 0.00018 1.23637 A38 1.57139 0.00000 0.00000 -0.00022 -0.00022 1.57117 A39 1.63003 0.00000 0.00000 -0.00012 -0.00012 1.62990 A40 1.93420 0.00000 0.00000 0.00006 0.00006 1.93426 A41 1.52594 0.00000 0.00000 0.00009 0.00009 1.52604 A42 2.10760 0.00001 0.00000 0.00004 0.00004 2.10764 A43 2.10123 -0.00001 0.00000 -0.00007 -0.00007 2.10116 A44 1.99220 0.00000 0.00000 0.00002 0.00002 1.99222 A45 3.12301 0.00001 0.00000 0.00004 0.00004 3.12305 A46 3.12308 0.00000 0.00000 -0.00003 -0.00003 3.12305 A47 3.13717 0.00000 0.00000 0.00001 0.00001 3.13718 A48 3.14600 0.00000 0.00000 0.00000 0.00000 3.14600 D1 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D2 2.68844 0.00000 0.00000 -0.00005 -0.00005 2.68838 D3 -1.80009 0.00000 0.00000 -0.00011 -0.00011 -1.80020 D4 -1.36207 0.00000 0.00000 -0.00005 -0.00005 -1.36212 D5 -2.68813 0.00000 0.00000 -0.00026 -0.00026 -2.68838 D6 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D7 1.79489 -0.00001 0.00000 -0.00030 -0.00030 1.79460 D8 2.23292 0.00000 0.00000 -0.00024 -0.00024 2.23268 D9 1.80056 0.00000 0.00000 -0.00036 -0.00036 1.80020 D10 -1.79426 0.00000 0.00000 -0.00033 -0.00033 -1.79460 D11 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D12 0.43842 0.00000 0.00000 -0.00033 -0.00033 0.43808 D13 1.36242 0.00000 0.00000 -0.00030 -0.00030 1.36212 D14 -2.23240 0.00000 0.00000 -0.00028 -0.00028 -2.23268 D15 -0.43775 -0.00001 0.00000 -0.00034 -0.00034 -0.43808 D16 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D17 0.88653 -0.00001 0.00000 0.00031 0.00031 0.88683 D18 3.07840 -0.00001 0.00000 0.00023 0.00023 3.07862 D19 -0.88718 0.00000 0.00000 0.00035 0.00035 -0.88683 D20 -3.07897 0.00001 0.00000 0.00035 0.00035 -3.07862 D21 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D22 2.93446 0.00000 0.00000 -0.00019 -0.00019 2.93427 D23 -2.93437 0.00000 0.00000 0.00010 0.00010 -2.93427 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D25 -1.90703 0.00000 0.00000 0.00003 0.00003 -1.90700 D26 -1.97272 0.00001 0.00000 0.00001 0.00001 -1.97271 D27 -1.48395 0.00000 0.00000 0.00007 0.00007 -1.48388 D28 2.76213 0.00000 0.00000 0.00001 0.00001 2.76213 D29 0.06965 0.00000 0.00000 0.00001 0.00001 0.06966 D30 1.02729 -0.00001 0.00000 -0.00014 -0.00014 1.02715 D31 0.96161 0.00001 0.00000 -0.00016 -0.00016 0.96145 D32 1.45038 -0.00001 0.00000 -0.00010 -0.00010 1.45028 D33 -0.58673 0.00000 0.00000 -0.00016 -0.00016 -0.58690 D34 3.00397 0.00000 0.00000 -0.00016 -0.00016 3.00382 D35 -1.02711 0.00000 0.00000 -0.00005 -0.00005 -1.02715 D36 -0.96113 -0.00001 0.00000 -0.00032 -0.00032 -0.96145 D37 -1.45031 0.00000 0.00000 0.00003 0.00003 -1.45028 D38 0.58687 0.00001 0.00000 0.00003 0.00003 0.58690 D39 -3.00381 0.00000 0.00000 0.00000 0.00000 -3.00382 D40 1.90716 0.00000 0.00000 -0.00016 -0.00016 1.90700 D41 1.97314 -0.00001 0.00000 -0.00043 -0.00043 1.97271 D42 1.48396 0.00000 0.00000 -0.00008 -0.00008 1.48388 D43 -2.76205 0.00000 0.00000 -0.00008 -0.00008 -2.76213 D44 -0.06954 0.00000 0.00000 -0.00012 -0.00012 -0.06966 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001154 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-4.346158D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0707 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3766 -DE/DX = 0.0 ! ! R4 R(1,13) 2.2114 -DE/DX = 0.0 ! ! R5 R(1,14) 2.3853 -DE/DX = 0.0 ! ! R6 R(2,13) 2.4838 -DE/DX = 0.0 ! ! R7 R(3,13) 2.4768 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0735 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0707 -DE/DX = 0.0 ! ! R10 R(4,11) 2.2113 -DE/DX = 0.0 ! ! R11 R(4,12) 2.3852 -DE/DX = 0.0 ! ! R12 R(5,11) 2.4836 -DE/DX = 0.0 ! ! R13 R(6,11) 2.4768 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0722 -DE/DX = 0.0 ! ! R15 R(7,9) 1.385 -DE/DX = 0.0 ! ! R16 R(7,11) 1.378 -DE/DX = 0.0 ! ! R17 R(9,10) 1.0722 -DE/DX = 0.0 ! ! R18 R(9,13) 1.378 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0702 -DE/DX = 0.0 ! ! R20 R(11,17) 1.4279 -DE/DX = 0.0 ! ! R21 R(13,14) 1.0702 -DE/DX = 0.0 ! ! R22 R(13,15) 1.4279 -DE/DX = -0.0001 ! ! R23 R(15,16) 1.1407 -DE/DX = 0.0 ! ! R24 R(17,18) 1.1407 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3417 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7723 -DE/DX = 0.0 ! ! A3 A(2,1,14) 75.6064 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9631 -DE/DX = 0.0 ! ! A5 A(3,1,14) 117.1162 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.8425 -DE/DX = 0.0 ! ! A7 A(4,1,14) 98.1958 -DE/DX = 0.0 ! ! A8 A(1,4,5) 119.7725 -DE/DX = 0.0 ! ! A9 A(1,4,6) 119.9639 -DE/DX = 0.0 ! ! A10 A(1,4,11) 108.8351 -DE/DX = 0.0 ! ! A11 A(1,4,12) 98.1775 -DE/DX = 0.0 ! ! A12 A(5,4,6) 115.3443 -DE/DX = 0.0 ! ! A13 A(5,4,12) 75.605 -DE/DX = 0.0 ! ! A14 A(6,4,12) 117.1293 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9391 -DE/DX = 0.0 ! ! A16 A(8,7,11) 118.9957 -DE/DX = 0.0 ! ! A17 A(9,7,11) 121.0093 -DE/DX = 0.0 ! ! A18 A(7,9,10) 118.9412 -DE/DX = 0.0 ! ! A19 A(7,9,13) 121.0016 -DE/DX = 0.0 ! ! A20 A(10,9,13) 119.0006 -DE/DX = 0.0 ! ! A21 A(4,11,7) 102.345 -DE/DX = 0.0 ! ! A22 A(4,11,17) 102.9769 -DE/DX = 0.0 ! ! A23 A(5,11,6) 42.8465 -DE/DX = 0.0 ! ! A24 A(5,11,7) 127.7232 -DE/DX = 0.0 ! ! A25 A(5,11,12) 70.839 -DE/DX = 0.0 ! ! A26 A(5,11,17) 90.0256 -DE/DX = 0.0 ! ! A27 A(6,11,7) 93.3756 -DE/DX = 0.0 ! ! A28 A(6,11,12) 110.8266 -DE/DX = 0.0 ! ! A29 A(6,11,17) 87.4439 -DE/DX = 0.0 ! ! A30 A(7,11,12) 120.7643 -DE/DX = 0.0 ! ! A31 A(7,11,17) 120.3887 -DE/DX = 0.0 ! ! A32 A(12,11,17) 114.1399 -DE/DX = 0.0 ! ! A33 A(1,13,9) 102.3504 -DE/DX = 0.0 ! ! A34 A(1,13,15) 102.9737 -DE/DX = 0.0 ! ! A35 A(2,13,3) 42.8447 -DE/DX = 0.0 ! ! A36 A(2,13,9) 127.724 -DE/DX = 0.0 ! ! A37 A(2,13,14) 70.8287 -DE/DX = 0.0 ! ! A38 A(2,13,15) 90.034 -DE/DX = 0.0 ! ! A39 A(3,13,9) 93.3938 -DE/DX = 0.0 ! ! A40 A(3,13,14) 110.8215 -DE/DX = 0.0 ! ! A41 A(3,13,15) 87.4301 -DE/DX = 0.0 ! ! A42 A(9,13,14) 120.7566 -DE/DX = 0.0 ! ! A43 A(9,13,15) 120.3918 -DE/DX = 0.0 ! ! A44 A(14,13,15) 114.1446 -DE/DX = 0.0 ! ! A45 L(13,15,16,3,-1) 178.9352 -DE/DX = 0.0 ! ! A46 L(11,17,18,6,-1) 178.9394 -DE/DX = 0.0 ! ! A47 L(13,15,16,3,-2) 179.7465 -DE/DX = 0.0 ! ! A48 L(11,17,18,6,-2) 180.2527 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0042 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 154.0361 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -103.1376 -DE/DX = 0.0 ! ! D4 D(2,1,4,12) -78.0406 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -154.0183 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 0.0136 -DE/DX = 0.0 ! ! D7 D(3,1,4,11) 102.8399 -DE/DX = 0.0 ! ! D8 D(3,1,4,12) 127.9369 -DE/DX = 0.0 ! ! D9 D(13,1,4,5) 103.1644 -DE/DX = 0.0 ! ! D10 D(13,1,4,6) -102.8037 -DE/DX = 0.0 ! ! D11 D(13,1,4,11) 0.0225 -DE/DX = 0.0 ! ! D12 D(13,1,4,12) 25.1195 -DE/DX = 0.0 ! ! D13 D(14,1,4,5) 78.0609 -DE/DX = 0.0 ! ! D14 D(14,1,4,6) -127.9072 -DE/DX = 0.0 ! ! D15 D(14,1,4,11) -25.081 -DE/DX = 0.0 ! ! D16 D(14,1,4,12) 0.016 -DE/DX = 0.0 ! ! D17 D(4,1,13,9) 50.7943 -DE/DX = 0.0 ! ! D18 D(4,1,13,15) 176.3791 -DE/DX = 0.0 ! ! D19 D(1,4,11,7) -50.8319 -DE/DX = 0.0 ! ! D20 D(1,4,11,17) -176.4122 -DE/DX = 0.0 ! ! D21 D(8,7,9,10) 0.0038 -DE/DX = 0.0 ! ! D22 D(8,7,9,13) 168.132 -DE/DX = 0.0 ! ! D23 D(11,7,9,10) -168.1273 -DE/DX = 0.0 ! ! D24 D(11,7,9,13) 0.001 -DE/DX = 0.0 ! ! D25 D(8,7,11,4) -109.265 -DE/DX = 0.0 ! ! D26 D(8,7,11,5) -113.0283 -DE/DX = 0.0 ! ! D27 D(8,7,11,6) -85.024 -DE/DX = 0.0 ! ! D28 D(8,7,11,12) 158.2581 -DE/DX = 0.0 ! ! D29 D(8,7,11,17) 3.9904 -DE/DX = 0.0 ! ! D30 D(9,7,11,4) 58.8595 -DE/DX = 0.0 ! ! D31 D(9,7,11,5) 55.0962 -DE/DX = 0.0 ! ! D32 D(9,7,11,6) 83.1005 -DE/DX = 0.0 ! ! D33 D(9,7,11,12) -33.6174 -DE/DX = 0.0 ! ! D34 D(9,7,11,17) 172.1149 -DE/DX = 0.0 ! ! D35 D(7,9,13,1) -58.8489 -DE/DX = 0.0 ! ! D36 D(7,9,13,2) -55.0688 -DE/DX = 0.0 ! ! D37 D(7,9,13,3) -83.0965 -DE/DX = 0.0 ! ! D38 D(7,9,13,14) 33.625 -DE/DX = 0.0 ! ! D39 D(7,9,13,15) -172.1058 -DE/DX = 0.0 ! ! D40 D(10,9,13,1) 109.2724 -DE/DX = 0.0 ! ! D41 D(10,9,13,2) 113.0525 -DE/DX = 0.0 ! ! D42 D(10,9,13,3) 85.0248 -DE/DX = 0.0 ! ! D43 D(10,9,13,14) -158.2537 -DE/DX = 0.0 ! ! D44 D(10,9,13,15) -3.9845 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RHF|3-21G|C8H8N2|JL5810|12-Mar-2013|0||#N Geom= AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cyclohexene CN TS HF 3-21G optimisation frequency||0,1|C,1.7291647534,1.9793122305,- 1.5927245794|H,2.7118300202,1.7088870343,-1.2555834957|H,1.29750239,1. 322973351,-2.3202091846|C,1.3190040829,3.2913988656,-1.5212739382|H,1. 9840169419,4.0371542091,-1.128868119|H,0.5685224673,3.6544102045,-2.19 30944539|C,-0.9547934046,2.5025751204,-0.0048544144|H,-1.9550933405,2. 7505949155,-0.300623309|C,-0.542461091,1.1823214668,-0.0769990284|H,-1 .2338064647,0.4412224698,-0.4268706729|C,-0.0478837595,3.5192619778,0. 2020079816|H,0.8191149677,3.3641347255,0.8098542542|C,0.7871655395,0.8 457451529,0.0559441593|H,1.4310761048,1.4043720272,0.7029450904|C,1.22 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Chance to See Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 13:51:23 2013.