Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16181.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16182. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ----------------------- 1_3_diaminopropane_4233 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.2931 -0.4035 -0.116 C -0.2526 -0.3573 -0.1152 C -0.8115 1.0847 -0.116 N -2.2784 1.079 -0.1356 H -2.5777 2.0556 -0.0833 N 1.7768 -1.7885 -0.1356 H 2.7973 -1.7451 -0.0833 H 1.4522 -2.2272 0.7293 H -2.5839 0.6268 0.7293 H 1.6864 0.1062 -0.9988 H 1.6884 0.0904 0.776 H -0.626 -0.8853 -0.9981 H -0.6245 -0.8831 0.7702 H -0.462 1.6254 -0.9988 H -0.4776 1.6219 0.776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5464 estimate D2E/DX2 ! ! R2 R(1,6) 1.4672 estimate D2E/DX2 ! ! R3 R(1,10) 1.0926 estimate D2E/DX2 ! ! R4 R(1,11) 1.0936 estimate D2E/DX2 ! ! R5 R(2,3) 1.5465 estimate D2E/DX2 ! ! R6 R(2,12) 1.0944 estimate D2E/DX2 ! ! R7 R(2,13) 1.0949 estimate D2E/DX2 ! ! R8 R(3,4) 1.467 estimate D2E/DX2 ! ! R9 R(3,14) 1.0926 estimate D2E/DX2 ! ! R10 R(3,15) 1.0935 estimate D2E/DX2 ! ! R11 R(4,5) 1.0228 estimate D2E/DX2 ! ! R12 R(4,9) 1.0227 estimate D2E/DX2 ! ! R13 R(6,7) 1.0228 estimate D2E/DX2 ! ! R14 R(6,8) 1.0227 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.9618 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.26 estimate D2E/DX2 ! ! A3 A(2,1,11) 110.3287 estimate D2E/DX2 ! ! A4 A(6,1,10) 108.1136 estimate D2E/DX2 ! ! A5 A(6,1,11) 108.5466 estimate D2E/DX2 ! ! A6 A(10,1,11) 108.5565 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.8977 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.0387 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.0018 estimate D2E/DX2 ! ! A10 A(3,2,12) 109.0338 estimate D2E/DX2 ! ! A11 A(3,2,13) 108.9928 estimate D2E/DX2 ! ! A12 A(12,2,13) 107.7468 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.9615 estimate D2E/DX2 ! ! A14 A(2,3,14) 110.2572 estimate D2E/DX2 ! ! A15 A(2,3,15) 110.3218 estimate D2E/DX2 ! ! A16 A(4,3,14) 108.1175 estimate D2E/DX2 ! ! A17 A(4,3,15) 108.5498 estimate D2E/DX2 ! ! A18 A(14,3,15) 108.5598 estimate D2E/DX2 ! ! A19 A(3,4,5) 106.7511 estimate D2E/DX2 ! ! A20 A(3,4,9) 106.805 estimate D2E/DX2 ! ! A21 A(5,4,9) 106.9506 estimate D2E/DX2 ! ! A22 A(1,6,7) 106.751 estimate D2E/DX2 ! ! A23 A(1,6,8) 106.7985 estimate D2E/DX2 ! ! A24 A(7,6,8) 106.9571 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.147 estimate D2E/DX2 ! ! D2 D(6,1,2,12) -57.7972 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 59.5813 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -59.3913 estimate D2E/DX2 ! ! D5 D(10,1,2,12) 61.9585 estimate D2E/DX2 ! ! D6 D(10,1,2,13) 179.337 estimate D2E/DX2 ! ! D7 D(11,1,2,3) 60.5102 estimate D2E/DX2 ! ! D8 D(11,1,2,12) -178.14 estimate D2E/DX2 ! ! D9 D(11,1,2,13) -60.7615 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -176.9693 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -62.8259 estimate D2E/DX2 ! ! D12 D(10,1,6,7) 62.0015 estimate D2E/DX2 ! ! D13 D(10,1,6,8) 176.1449 estimate D2E/DX2 ! ! D14 D(11,1,6,7) -55.5743 estimate D2E/DX2 ! ! D15 D(11,1,6,8) 58.5691 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.1469 estimate D2E/DX2 ! ! D17 D(1,2,3,14) 59.3884 estimate D2E/DX2 ! ! D18 D(1,2,3,15) -60.511 estimate D2E/DX2 ! ! D19 D(12,2,3,4) 57.7944 estimate D2E/DX2 ! ! D20 D(12,2,3,14) -61.9641 estimate D2E/DX2 ! ! D21 D(12,2,3,15) 178.1364 estimate D2E/DX2 ! ! D22 D(13,2,3,4) -59.5763 estimate D2E/DX2 ! ! D23 D(13,2,3,14) -179.3348 estimate D2E/DX2 ! ! D24 D(13,2,3,15) 60.7658 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 176.9693 estimate D2E/DX2 ! ! D26 D(2,3,4,9) 62.8304 estimate D2E/DX2 ! ! D27 D(14,3,4,5) -62.0026 estimate D2E/DX2 ! ! D28 D(14,3,4,9) -176.1416 estimate D2E/DX2 ! ! D29 D(15,3,4,5) 55.581 estimate D2E/DX2 ! ! D30 D(15,3,4,9) -58.5579 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546390 0.000000 3 C 2.577611 1.546523 0.000000 4 N 3.867015 2.483393 1.467042 0.000000 5 H 4.585993 3.350999 2.015733 1.022772 0.000000 6 N 1.467166 2.483388 3.867164 4.966609 5.808744 7 H 2.015832 3.350955 4.586096 5.808701 6.583004 8 H 2.016365 2.667592 4.099701 5.059287 5.936564 9 H 4.099656 2.667694 2.016335 1.022676 1.643723 10 H 1.092618 2.180666 2.824235 4.172660 4.777117 11 H 1.093555 2.182236 2.834395 4.188538 4.774936 12 H 2.166374 1.094406 2.166428 2.707916 3.646215 13 H 2.166231 1.094855 2.166231 2.721341 3.630346 14 H 2.824207 2.180756 1.092631 2.083981 2.345080 15 H 2.834305 2.182223 1.093498 2.090128 2.310176 6 7 8 9 10 6 N 0.000000 7 H 1.022761 0.000000 8 H 1.022680 1.643786 0.000000 9 H 5.059390 5.936627 4.943220 0.000000 10 H 2.084028 2.345112 2.913063 4.636035 0.000000 11 H 2.090238 2.310220 2.330073 4.306095 1.774871 12 H 2.707974 3.646244 3.017204 3.017239 2.516002 13 H 2.721482 3.630457 2.474057 2.474009 3.073814 14 H 4.172775 4.777180 4.636056 2.913072 2.631272 15 H 4.188575 4.774940 4.306028 2.330001 3.182791 11 12 13 14 15 11 H 0.000000 12 H 3.075040 0.000000 13 H 2.509431 1.768302 0.000000 14 H 3.182823 2.516051 3.073815 0.000000 15 H 2.652744 3.074981 2.509310 1.774872 0.000000 Framework group C1[X(C3H10N2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288761 0.493273 0.045164 2 6 0 0.000036 -0.350103 -0.093503 3 6 0 -1.288851 0.493270 0.045162 4 7 0 -2.483271 -0.343700 -0.113122 5 1 0 -3.291494 0.263979 0.040386 6 7 0 2.483338 -0.343690 -0.113119 7 1 0 3.291510 0.264035 0.040397 8 1 0 2.471591 -1.023103 0.651168 9 1 0 -2.471629 -1.023108 0.651165 10 1 0 1.315608 1.271935 -0.720853 11 1 0 1.326363 0.970764 1.028247 12 1 0 0.000003 -0.844072 -1.070088 13 1 0 -0.000043 -1.129967 0.674949 14 1 0 -1.315664 1.271954 -0.720850 15 1 0 -1.326381 0.970666 1.028230 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3270522 1.9451299 1.8454702 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.5460595286 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -229.818875647 A.U. after 12 cycles Convg = 0.3952D-08 -V/T = 2.0096 S**2 = 0.0000 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30665 -14.30665 -10.20211 -10.20210 -10.17643 Alpha occ. eigenvalues -- -0.88017 -0.87123 -0.73926 -0.63308 -0.58368 Alpha occ. eigenvalues -- -0.48718 -0.48382 -0.44754 -0.42902 -0.42900 Alpha occ. eigenvalues -- -0.37781 -0.34722 -0.33678 -0.33618 -0.23253 Alpha occ. eigenvalues -- -0.22515 Alpha virt. eigenvalues -- 0.07899 0.08268 0.12072 0.12431 0.15414 Alpha virt. eigenvalues -- 0.15821 0.18630 0.18909 0.19567 0.20897 Alpha virt. eigenvalues -- 0.22301 0.24244 0.25738 0.29826 0.52442 Alpha virt. eigenvalues -- 0.54810 0.55745 0.57071 0.62371 0.64353 Alpha virt. eigenvalues -- 0.68799 0.69821 0.73048 0.73853 0.75452 Alpha virt. eigenvalues -- 0.82186 0.82717 0.82982 0.86816 0.88895 Alpha virt. eigenvalues -- 0.90428 0.92210 0.93200 0.93875 0.95586 Alpha virt. eigenvalues -- 0.97739 0.97783 1.01985 1.07424 1.11785 Alpha virt. eigenvalues -- 1.27381 1.39713 1.42419 1.44162 1.51291 Alpha virt. eigenvalues -- 1.54709 1.73030 1.77140 1.79893 1.89293 Alpha virt. eigenvalues -- 1.91471 1.95128 1.97383 1.98849 2.07617 Alpha virt. eigenvalues -- 2.07621 2.12110 2.17718 2.25382 2.27919 Alpha virt. eigenvalues -- 2.37683 2.39196 2.42686 2.46585 2.47435 Alpha virt. eigenvalues -- 2.58826 2.64439 2.77480 2.81411 3.77980 Alpha virt. eigenvalues -- 3.79083 4.19306 4.34206 4.50732 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.141692 2 C -0.248745 3 C -0.141690 4 N -0.707650 5 H 0.291775 6 N -0.707670 7 H 0.291779 8 H 0.287814 9 H 0.287815 10 H 0.141238 11 H 0.111187 12 H 0.166466 13 H 0.116950 14 H 0.141231 15 H 0.111192 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.110733 2 C 0.034671 3 C 0.110732 4 N -0.128060 5 H 0.000000 6 N -0.128077 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 670.8333 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 1.2310 Z= 2.6506 Tot= 2.9225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.009697540 RMS 0.004173092 Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00803 0.00805 0.03449 Eigenvalues --- 0.04310 0.04311 0.04766 0.05012 0.05012 Eigenvalues --- 0.05351 0.05352 0.08264 0.09212 0.09212 Eigenvalues --- 0.12168 0.12646 0.12646 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21961 0.21977 0.21977 Eigenvalues --- 0.27949 0.27960 0.34258 0.34308 0.34405 Eigenvalues --- 0.34412 0.34510 0.34512 0.36082 0.36097 Eigenvalues --- 0.43899 0.43901 0.43913 0.439141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Quadratic step=3.252D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.340D-03. Angle between NR and scaled steps= 7.51 degrees. Angle between quadratic step and forces= 38.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05642648 RMS(Int)= 0.00212715 Iteration 2 RMS(Cart)= 0.00226269 RMS(Int)= 0.00055755 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00055754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92225 -0.00944 0.00000 -0.03338 -0.03338 2.88887 R2 2.77254 0.00963 0.00000 0.02645 0.02645 2.79899 R3 2.06475 0.00251 0.00000 0.00720 0.00720 2.07195 R4 2.06652 0.00735 0.00000 0.02117 0.02117 2.08769 R5 2.92251 -0.00949 0.00000 -0.03355 -0.03355 2.88895 R6 2.06813 0.00048 0.00000 0.00138 0.00138 2.06951 R7 2.06898 0.00357 0.00000 0.01033 0.01033 2.07930 R8 2.77231 0.00970 0.00000 0.02662 0.02662 2.79893 R9 2.06477 0.00250 0.00000 0.00717 0.00717 2.07195 R10 2.06641 0.00739 0.00000 0.02128 0.02128 2.08769 R11 1.93276 -0.00267 0.00000 -0.00604 -0.00604 1.92672 R12 1.93258 -0.00206 0.00000 -0.00464 -0.00464 1.92793 R13 1.93274 -0.00267 0.00000 -0.00603 -0.00603 1.92671 R14 1.93259 -0.00206 0.00000 -0.00465 -0.00465 1.92793 A1 1.93665 -0.00417 0.00000 -0.01093 -0.01148 1.92517 A2 1.92440 0.00029 0.00000 -0.03031 -0.03113 1.89328 A3 1.92560 -0.00365 0.00000 -0.02166 -0.02299 1.90261 A4 1.88694 0.00024 0.00000 -0.01179 -0.01233 1.87461 A5 1.89449 0.00945 0.00000 0.10637 0.10644 2.00094 A6 1.89467 -0.00190 0.00000 -0.02995 -0.03117 1.86350 A7 1.97044 -0.00016 0.00000 0.00146 0.00145 1.97188 A8 1.90308 0.00028 0.00000 0.00480 0.00478 1.90786 A9 1.90244 0.00007 0.00000 -0.00090 -0.00090 1.90154 A10 1.90300 0.00029 0.00000 0.00484 0.00482 1.90782 A11 1.90228 0.00007 0.00000 -0.00081 -0.00081 1.90147 A12 1.88054 -0.00057 0.00000 -0.01000 -0.00999 1.87054 A13 1.93664 -0.00417 0.00000 -0.01093 -0.01149 1.92516 A14 1.92435 0.00029 0.00000 -0.03030 -0.03112 1.89323 A15 1.92548 -0.00365 0.00000 -0.02160 -0.02293 1.90255 A16 1.88701 0.00024 0.00000 -0.01184 -0.01237 1.87464 A17 1.89455 0.00945 0.00000 0.10639 0.10646 2.00101 A18 1.89473 -0.00190 0.00000 -0.02999 -0.03121 1.86352 A19 1.86316 0.00770 0.00000 0.04956 0.04890 1.91206 A20 1.86410 0.00634 0.00000 0.04120 0.04053 1.90463 A21 1.86664 -0.00509 0.00000 -0.02527 -0.02671 1.83993 A22 1.86316 0.00770 0.00000 0.04950 0.04884 1.91200 A23 1.86399 0.00635 0.00000 0.04127 0.04061 1.90459 A24 1.86675 -0.00510 0.00000 -0.02537 -0.02681 1.83994 D1 -3.12670 0.00279 0.00000 0.04082 0.04047 -3.08623 D2 -1.00875 0.00325 0.00000 0.05132 0.05098 -0.95777 D3 1.03989 0.00276 0.00000 0.04152 0.04118 1.08107 D4 -1.03657 0.00059 0.00000 -0.00073 -0.00093 -1.03750 D5 1.08138 0.00105 0.00000 0.00977 0.00959 1.09096 D6 3.13002 0.00056 0.00000 -0.00003 -0.00022 3.12980 D7 1.05610 -0.00392 0.00000 -0.07118 -0.07065 0.98545 D8 -3.10913 -0.00346 0.00000 -0.06068 -0.06014 3.11392 D9 -1.06049 -0.00395 0.00000 -0.07048 -0.06994 -1.13043 D10 -3.08870 -0.00085 0.00000 -0.04834 -0.04919 -3.13789 D11 -1.09652 -0.00015 0.00000 -0.03510 -0.03515 -1.13167 D12 1.08213 0.00119 0.00000 0.00333 0.00293 1.08506 D13 3.07431 0.00190 0.00000 0.01657 0.01697 3.09128 D14 -0.96996 -0.00183 0.00000 -0.01254 -0.01250 -0.98245 D15 1.02222 -0.00112 0.00000 0.00070 0.00154 1.02377 D16 3.12670 -0.00279 0.00000 -0.04084 -0.04050 3.08621 D17 1.03652 -0.00059 0.00000 0.00075 0.00095 1.03747 D18 -1.05612 0.00392 0.00000 0.07121 0.07068 -0.98544 D19 1.00870 -0.00325 0.00000 -0.05132 -0.05099 0.95772 D20 -1.08148 -0.00104 0.00000 -0.00973 -0.00954 -1.09102 D21 3.10907 0.00347 0.00000 0.06073 0.06019 -3.11393 D22 -1.03980 -0.00276 0.00000 -0.04160 -0.04126 -1.08106 D23 -3.12998 -0.00056 0.00000 -0.00000 0.00019 -3.12979 D24 1.06056 0.00395 0.00000 0.07045 0.06992 1.13048 D25 3.08870 0.00086 0.00000 0.04841 0.04926 3.13796 D26 1.09660 0.00014 0.00000 0.03505 0.03510 1.13170 D27 -1.08215 -0.00119 0.00000 -0.00328 -0.00288 -1.08503 D28 -3.07425 -0.00190 0.00000 -0.01664 -0.01704 -3.09129 D29 0.97007 0.00183 0.00000 0.01253 0.01249 0.98256 D30 -1.02203 0.00111 0.00000 -0.00082 -0.00167 -1.02370 Item Value Threshold Converged? Maximum Force 0.009698 0.002500 NO RMS Force 0.004173 0.001667 NO Maximum Displacement 0.175544 0.010000 NO RMS Displacement 0.056519 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528726 0.000000 3 C 2.549315 1.528767 0.000000 4 N 3.844694 2.470274 1.481128 0.000000 5 H 4.596636 3.357036 2.060115 1.019576 0.000000 6 N 1.481164 2.470276 3.844743 4.937823 5.809017 7 H 2.060104 3.357001 4.596634 5.808977 6.623347 8 H 2.055449 2.704219 4.133869 5.094821 6.004613 9 H 4.133865 2.704253 2.055446 1.020219 1.622822 10 H 1.096427 2.145123 2.773127 4.115128 4.749698 11 H 1.104757 2.158198 2.761349 4.145358 4.765778 12 H 2.154920 1.095138 2.154925 2.670001 3.613379 13 H 2.154116 1.100321 2.154102 2.722580 3.648969 14 H 2.773085 2.145126 1.096427 2.089885 2.388141 15 H 2.761300 2.158189 1.104757 2.186115 2.464395 6 7 8 9 10 6 N 0.000000 7 H 1.019572 0.000000 8 H 1.020217 1.622825 0.000000 9 H 5.094857 6.004609 5.046058 0.000000 10 H 2.089897 2.388115 2.938082 4.634070 0.000000 11 H 2.186098 2.464286 2.472071 4.334545 1.766822 12 H 2.670056 3.613424 3.013042 3.013016 2.483475 13 H 2.722638 3.648989 2.526443 2.526417 3.052438 14 H 4.115139 4.749663 4.634043 2.938089 2.544983 15 H 4.145342 4.765693 4.334481 2.472109 3.084674 11 12 13 14 15 11 H 0.000000 12 H 3.063227 0.000000 13 H 2.508290 1.766820 0.000000 14 H 3.084675 2.483457 3.052409 0.000000 15 H 2.512214 3.063203 2.508238 1.766830 0.000000 Framework group C1[X(C3H10N2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274645 0.500391 0.051802 2 6 0 0.000009 -0.337881 -0.046215 3 6 0 -1.274671 0.500396 0.051822 4 7 0 -2.468902 -0.357488 -0.125911 5 1 0 -3.311686 0.211924 -0.055066 6 7 0 2.468921 -0.357494 -0.125913 7 1 0 3.311661 0.211969 -0.055002 8 1 0 2.523020 -1.019673 0.648320 9 1 0 -2.523039 -1.019683 0.648307 10 1 0 1.272496 1.232749 -0.764163 11 1 0 1.256129 1.074510 0.995482 12 1 0 -0.000020 -0.887581 -0.993399 13 1 0 -0.000023 -1.084032 0.762466 14 1 0 -1.272487 1.232755 -0.764142 15 1 0 -1.256084 1.074499 0.995510 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9884828 1.9654411 1.8603573 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.6741344903 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -229.822106014 A.U. after 11 cycles Convg = 0.3808D-08 -V/T = 2.0099 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007590228 RMS 0.001456647 Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.81D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00803 0.00805 0.03418 Eigenvalues --- 0.04238 0.04413 0.04558 0.04558 0.04745 Eigenvalues --- 0.05534 0.05574 0.08299 0.08977 0.09629 Eigenvalues --- 0.12195 0.12564 0.12624 0.15961 0.16000 Eigenvalues --- 0.16000 0.16040 0.21821 0.21890 0.21945 Eigenvalues --- 0.27839 0.27955 0.33784 0.34290 0.34309 Eigenvalues --- 0.34408 0.34502 0.34511 0.36089 0.40607 Eigenvalues --- 0.43883 0.43900 0.43913 0.439221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Cosine: 0.777 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.84558 0.15442 Cosine: 0.777 > 0.500 Length: 1.288 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.02245558 RMS(Int)= 0.00017940 Iteration 2 RMS(Cart)= 0.00028862 RMS(Int)= 0.00007627 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007627 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88887 0.00111 0.00515 -0.00292 0.00223 2.89111 R2 2.79899 -0.00759 -0.00408 -0.01282 -0.01691 2.78209 R3 2.07195 0.00084 -0.00111 0.00340 0.00229 2.07424 R4 2.08769 0.00065 -0.00327 0.00557 0.00230 2.08999 R5 2.88895 0.00110 0.00518 -0.00299 0.00219 2.89114 R6 2.06951 -0.00007 -0.00021 0.00010 -0.00012 2.06939 R7 2.07930 0.00109 -0.00159 0.00463 0.00303 2.08234 R8 2.79893 -0.00758 -0.00411 -0.01276 -0.01687 2.78206 R9 2.07195 0.00084 -0.00111 0.00340 0.00229 2.07424 R10 2.08769 0.00065 -0.00329 0.00559 0.00230 2.08999 R11 1.92672 -0.00010 0.00093 -0.00132 -0.00039 1.92633 R12 1.92793 0.00005 0.00072 -0.00077 -0.00005 1.92789 R13 1.92671 -0.00009 0.00093 -0.00131 -0.00038 1.92633 R14 1.92793 0.00006 0.00072 -0.00076 -0.00005 1.92789 A1 1.92517 0.00034 0.00177 -0.00066 0.00120 1.92637 A2 1.89328 0.00104 0.00481 0.00756 0.01247 1.90575 A3 1.90261 0.00102 0.00355 0.00228 0.00602 1.90863 A4 1.87461 -0.00043 0.00190 -0.00400 -0.00206 1.87255 A5 2.00094 -0.00165 -0.01644 0.00280 -0.01366 1.98728 A6 1.86350 -0.00022 0.00481 -0.00788 -0.00298 1.86053 A7 1.97188 -0.00014 -0.00022 0.00146 0.00123 1.97311 A8 1.90786 0.00014 -0.00074 0.00230 0.00157 1.90943 A9 1.90154 0.00015 0.00014 0.00140 0.00154 1.90308 A10 1.90782 0.00015 -0.00074 0.00234 0.00159 1.90941 A11 1.90147 0.00016 0.00013 0.00146 0.00158 1.90306 A12 1.87054 -0.00048 0.00154 -0.00961 -0.00806 1.86248 A13 1.92516 0.00034 0.00177 -0.00066 0.00121 1.92636 A14 1.89323 0.00105 0.00481 0.00759 0.01250 1.90573 A15 1.90255 0.00102 0.00354 0.00233 0.00606 1.90861 A16 1.87464 -0.00043 0.00191 -0.00402 -0.00208 1.87256 A17 2.00101 -0.00165 -0.01644 0.00276 -0.01371 1.98730 A18 1.86352 -0.00022 0.00482 -0.00790 -0.00299 1.86053 A19 1.91206 -0.00058 -0.00755 0.00662 -0.00083 1.91122 A20 1.90463 -0.00066 -0.00626 0.00461 -0.00155 1.90308 A21 1.83993 0.00063 0.00412 -0.00095 0.00339 1.84333 A22 1.91200 -0.00057 -0.00754 0.00664 -0.00080 1.91120 A23 1.90459 -0.00066 -0.00627 0.00464 -0.00153 1.90306 A24 1.83994 0.00063 0.00414 -0.00098 0.00338 1.84332 D1 -3.08623 -0.00053 -0.00625 -0.02444 -0.03065 -3.11689 D2 -0.95777 -0.00034 -0.00787 -0.01881 -0.02664 -0.98441 D3 1.08107 -0.00075 -0.00636 -0.02825 -0.03457 1.04650 D4 -1.03750 -0.00025 0.00014 -0.02519 -0.02503 -1.06253 D5 1.09096 -0.00005 -0.00148 -0.01956 -0.02102 1.06994 D6 3.12980 -0.00046 0.00003 -0.02900 -0.02894 3.10086 D7 0.98545 0.00061 0.01091 -0.02920 -0.01835 0.96710 D8 3.11392 0.00080 0.00929 -0.02356 -0.01434 3.09958 D9 -1.13043 0.00039 0.01080 -0.03300 -0.02227 -1.15270 D10 -3.13789 0.00016 0.00760 -0.01212 -0.00440 3.14090 D11 -1.13167 0.00023 0.00543 -0.00708 -0.00165 -1.13332 D12 1.08506 -0.00102 -0.00045 -0.01848 -0.01885 1.06621 D13 3.09128 -0.00095 -0.00262 -0.01345 -0.01610 3.07518 D14 -0.98245 0.00055 0.00193 -0.00752 -0.00562 -0.98807 D15 1.02377 0.00062 -0.00024 -0.00248 -0.00287 1.02089 D16 3.08621 0.00053 0.00625 0.02447 0.03068 3.11689 D17 1.03747 0.00025 -0.00015 0.02522 0.02505 1.06253 D18 -0.98544 -0.00061 -0.01091 0.02920 0.01835 -0.96709 D19 0.95772 0.00034 0.00787 0.01886 0.02669 0.98440 D20 -1.09102 0.00005 0.00147 0.01961 0.02106 -1.06996 D21 -3.11393 -0.00080 -0.00929 0.02359 0.01436 -3.09957 D22 -1.08106 0.00074 0.00637 0.02824 0.03457 -1.04649 D23 -3.12979 0.00046 -0.00003 0.02899 0.02894 -3.10085 D24 1.13048 -0.00040 -0.01080 0.03297 0.02224 1.15272 D25 3.13796 -0.00016 -0.00761 0.01209 0.00436 -3.14087 D26 1.13170 -0.00023 -0.00542 0.00705 0.00162 1.13332 D27 -1.08503 0.00102 0.00044 0.01848 0.01884 -1.06619 D28 -3.09129 0.00095 0.00263 0.01344 0.01610 -3.07519 D29 0.98256 -0.00055 -0.00193 0.00745 0.00556 0.98812 D30 -1.02370 -0.00062 0.00026 0.00241 0.00282 -1.02088 Item Value Threshold Converged? Maximum Force 0.007590 0.002500 NO RMS Force 0.001457 0.001667 YES Maximum Displacement 0.068784 0.010000 NO RMS Displacement 0.022464 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529907 0.000000 3 C 2.552303 1.529925 0.000000 4 N 3.840362 2.465003 1.472202 0.000000 5 H 4.591955 3.352053 2.051496 1.019369 0.000000 6 N 1.472218 2.465004 3.840383 4.929295 5.799549 7 H 2.051492 3.352039 4.591954 5.799533 6.612621 8 H 2.046472 2.698033 4.119558 5.072285 5.979775 9 H 4.119551 2.698044 2.046473 1.020193 1.624732 10 H 1.097638 2.156262 2.799101 4.139753 4.774933 11 H 1.105974 2.164585 2.762325 4.133076 4.752307 12 H 2.157059 1.095076 2.157062 2.680243 3.619625 13 H 2.157476 1.101926 2.157478 2.705424 3.637223 14 H 2.799093 2.156268 1.097638 2.081519 2.371142 15 H 2.762306 2.164588 1.105976 2.169796 2.446284 6 7 8 9 10 6 N 0.000000 7 H 1.019370 0.000000 8 H 1.020193 1.624728 0.000000 9 H 5.072297 5.979770 5.008291 0.000000 10 H 2.081524 2.371134 2.930439 4.647319 0.000000 11 H 2.169791 2.446239 2.450893 4.310407 1.766813 12 H 2.680259 3.619641 3.029274 3.029266 2.489176 13 H 2.705445 3.637226 2.506266 2.506256 3.062807 14 H 4.139762 4.774924 4.647315 2.930444 2.597706 15 H 4.133077 4.752276 4.310395 2.450914 3.105282 11 12 13 14 15 11 H 0.000000 12 H 3.068886 0.000000 13 H 2.525946 1.762792 0.000000 14 H 3.105295 2.489170 3.062803 0.000000 15 H 2.510363 3.068882 2.525942 1.766815 0.000000 Framework group C1[X(C3H10N2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276146 0.498007 0.049667 2 6 0 0.000004 -0.336556 -0.075164 3 6 0 -1.276158 0.498010 0.049669 4 7 0 -2.464643 -0.355564 -0.112478 5 1 0 -3.306316 0.213222 -0.027721 6 7 0 2.464652 -0.355565 -0.112484 7 1 0 3.306305 0.213245 -0.027689 8 1 0 2.504144 -1.021209 0.659626 9 1 0 -2.504147 -1.021216 0.659624 10 1 0 1.298852 1.244985 -0.754272 11 1 0 1.255188 1.059560 1.002241 12 1 0 -0.000006 -0.859500 -1.037308 13 1 0 -0.000006 -1.112505 0.707233 14 1 0 -1.298854 1.244984 -0.754274 15 1 0 -1.255175 1.059569 1.002242 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0681925 1.9704085 1.8653029 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9139896064 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -229.822393437 A.U. after 10 cycles Convg = 0.5754D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001612469 RMS 0.000315483 Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 1.20D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00234 0.00775 0.00804 0.03387 Eigenvalues --- 0.04236 0.04277 0.04463 0.04561 0.04704 Eigenvalues --- 0.05400 0.05513 0.08329 0.09033 0.10214 Eigenvalues --- 0.12216 0.12553 0.12636 0.15935 0.16000 Eigenvalues --- 0.16000 0.16086 0.21876 0.21883 0.22012 Eigenvalues --- 0.27544 0.27955 0.32726 0.34281 0.34310 Eigenvalues --- 0.34408 0.34511 0.34514 0.35920 0.36090 Eigenvalues --- 0.43875 0.43900 0.43913 0.439141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.23960 -0.21929 -0.02032 Cosine: 0.944 > 0.500 Length: 1.099 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.00402789 RMS(Int)= 0.00002577 Iteration 2 RMS(Cart)= 0.00002801 RMS(Int)= 0.00001527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001527 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89111 -0.00011 -0.00014 -0.00065 -0.00080 2.89031 R2 2.78209 -0.00161 -0.00351 -0.00292 -0.00643 2.77566 R3 2.07424 0.00014 0.00069 0.00009 0.00079 2.07502 R4 2.08999 0.00025 0.00098 0.00040 0.00138 2.09136 R5 2.89114 -0.00012 -0.00016 -0.00067 -0.00083 2.89031 R6 2.06939 0.00005 0.00000 0.00017 0.00018 2.06957 R7 2.08234 0.00009 0.00094 -0.00026 0.00068 2.08302 R8 2.78206 -0.00161 -0.00350 -0.00291 -0.00641 2.77565 R9 2.07424 0.00014 0.00069 0.00009 0.00079 2.07502 R10 2.08999 0.00025 0.00098 0.00039 0.00138 2.09137 R11 1.92633 -0.00006 -0.00022 -0.00007 -0.00028 1.92604 R12 1.92789 -0.00001 -0.00011 0.00001 -0.00010 1.92779 R13 1.92633 -0.00006 -0.00021 -0.00007 -0.00028 1.92605 R14 1.92789 -0.00001 -0.00011 0.00001 -0.00009 1.92779 A1 1.92637 0.00035 0.00005 0.00256 0.00260 1.92897 A2 1.90575 -0.00012 0.00236 -0.00153 0.00080 1.90655 A3 1.90863 -0.00009 0.00098 -0.00240 -0.00145 1.90718 A4 1.87255 0.00012 -0.00074 0.00407 0.00331 1.87586 A5 1.98728 -0.00020 -0.00111 -0.00070 -0.00181 1.98547 A6 1.86053 -0.00007 -0.00135 -0.00212 -0.00349 1.85703 A7 1.97311 0.00041 0.00032 0.00289 0.00321 1.97632 A8 1.90943 -0.00007 0.00047 0.00068 0.00114 1.91057 A9 1.90308 -0.00014 0.00035 -0.00165 -0.00130 1.90178 A10 1.90941 -0.00007 0.00048 0.00069 0.00116 1.91057 A11 1.90306 -0.00013 0.00036 -0.00164 -0.00128 1.90178 A12 1.86248 -0.00002 -0.00214 -0.00123 -0.00336 1.85911 A13 1.92636 0.00035 0.00006 0.00256 0.00261 1.92897 A14 1.90573 -0.00012 0.00236 -0.00152 0.00082 1.90655 A15 1.90861 -0.00009 0.00099 -0.00239 -0.00143 1.90718 A16 1.87256 0.00012 -0.00075 0.00407 0.00330 1.87586 A17 1.98730 -0.00020 -0.00112 -0.00071 -0.00183 1.98547 A18 1.86053 -0.00007 -0.00135 -0.00211 -0.00350 1.85703 A19 1.91122 0.00015 0.00079 0.00222 0.00300 1.91422 A20 1.90308 0.00025 0.00045 0.00321 0.00364 1.90672 A21 1.84333 0.00001 0.00027 0.00237 0.00259 1.84592 A22 1.91120 0.00015 0.00080 0.00224 0.00302 1.91422 A23 1.90306 0.00025 0.00046 0.00322 0.00365 1.90672 A24 1.84332 0.00001 0.00026 0.00237 0.00259 1.84591 D1 -3.11689 -0.00016 -0.00652 0.00264 -0.00389 -3.12078 D2 -0.98441 -0.00002 -0.00535 0.00600 0.00065 -0.98377 D3 1.04650 -0.00017 -0.00745 0.00398 -0.00348 1.04302 D4 -1.06253 0.00012 -0.00602 0.00819 0.00217 -1.06036 D5 1.06994 0.00026 -0.00484 0.01155 0.00671 1.07665 D6 3.10086 0.00011 -0.00694 0.00953 0.00258 3.10344 D7 0.96710 -0.00008 -0.00583 0.00345 -0.00237 0.96473 D8 3.09958 0.00006 -0.00466 0.00680 0.00216 3.10174 D9 -1.15270 -0.00009 -0.00676 0.00478 -0.00196 -1.15466 D10 3.14090 -0.00014 -0.00205 -0.01023 -0.01230 3.12860 D11 -1.13332 0.00009 -0.00111 -0.00439 -0.00549 -1.13881 D12 1.06621 -0.00026 -0.00446 -0.01225 -0.01672 1.04949 D13 3.07518 -0.00003 -0.00351 -0.00641 -0.00992 3.06526 D14 -0.98807 -0.00014 -0.00160 -0.01192 -0.01353 -1.00160 D15 1.02089 0.00009 -0.00066 -0.00608 -0.00672 1.01417 D16 3.11689 0.00016 0.00653 -0.00264 0.00390 3.12078 D17 1.06253 -0.00012 0.00602 -0.00819 -0.00217 1.06036 D18 -0.96709 0.00008 0.00583 -0.00346 0.00237 -0.96472 D19 0.98440 0.00002 0.00536 -0.00600 -0.00063 0.98377 D20 -1.06996 -0.00026 0.00485 -0.01154 -0.00669 -1.07665 D21 -3.09957 -0.00006 0.00466 -0.00681 -0.00216 -3.10173 D22 -1.04649 0.00017 0.00744 -0.00398 0.00347 -1.04302 D23 -3.10085 -0.00011 0.00694 -0.00953 -0.00259 -3.10344 D24 1.15272 0.00009 0.00675 -0.00480 0.00194 1.15467 D25 -3.14087 0.00014 0.00205 0.01020 0.01226 -3.12861 D26 1.13332 -0.00009 0.00110 0.00438 0.00548 1.13880 D27 -1.06619 0.00026 0.00446 0.01222 0.01669 -1.04949 D28 -3.07519 0.00003 0.00351 0.00641 0.00991 -3.06528 D29 0.98812 0.00014 0.00159 0.01188 0.01347 1.00159 D30 -1.02088 -0.00009 0.00064 0.00607 0.00669 -1.01419 Item Value Threshold Converged? Maximum Force 0.001612 0.002500 YES RMS Force 0.000315 0.001667 YES Maximum Displacement 0.014003 0.010000 NO RMS Displacement 0.004026 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529485 0.000000 3 C 2.554289 1.529485 0.000000 4 N 3.839802 2.464108 1.468812 0.000000 5 H 4.592936 3.352009 2.050453 1.019219 0.000000 6 N 1.468814 2.464111 3.839804 4.927662 5.798610 7 H 2.050454 3.352011 4.592937 5.798609 6.612684 8 H 2.045964 2.702925 4.122873 5.075177 5.984401 9 H 4.122865 2.702917 2.045963 1.020142 1.626167 10 H 1.098054 2.156791 2.801727 4.141170 4.775391 11 H 1.106702 2.163690 2.763103 4.130120 4.753060 12 H 2.157595 1.095169 2.157594 2.681441 3.618545 13 H 2.156416 1.102285 2.156417 2.703176 3.638622 14 H 2.801729 2.156790 1.098054 2.081338 2.367305 15 H 2.763101 2.163691 1.106704 2.166110 2.448913 6 7 8 9 10 6 N 0.000000 7 H 1.019220 0.000000 8 H 1.020144 1.626165 0.000000 9 H 5.075170 5.984396 5.015908 0.000000 10 H 2.081339 2.367302 2.931540 4.651963 0.000000 11 H 2.166112 2.448915 2.447378 4.310100 1.765428 12 H 2.681442 3.618546 3.035854 3.035845 2.493253 13 H 2.703181 3.638627 2.510082 2.510070 3.062954 14 H 4.141172 4.775391 4.651970 2.931540 2.601098 15 H 4.130124 4.753061 4.310108 2.447385 3.105497 11 12 13 14 15 11 H 0.000000 12 H 3.069165 0.000000 13 H 2.524605 1.760946 0.000000 14 H 3.105505 2.493250 3.062954 0.000000 15 H 2.509481 3.069165 2.524610 1.765427 0.000000 Framework group C1[X(C3H10N2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277144 0.496071 0.049765 2 6 0 -0.000001 -0.335619 -0.078761 3 6 0 -1.277145 0.496071 0.049761 4 7 0 -2.463830 -0.354491 -0.110645 5 1 0 -3.306342 0.214078 -0.035076 6 7 0 2.463831 -0.354491 -0.110648 7 1 0 3.306342 0.214082 -0.035081 8 1 0 2.507958 -1.019326 0.661843 9 1 0 -2.507950 -1.019332 0.661839 10 1 0 1.300548 1.248934 -0.749218 11 1 0 1.254740 1.054662 1.004890 12 1 0 -0.000000 -0.858101 -1.041261 13 1 0 -0.000002 -1.114860 0.700865 14 1 0 -1.300549 1.248930 -0.749225 15 1 0 -1.254741 1.054669 1.004884 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1283166 1.9704776 1.8659019 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9897658077 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -229.822422354 A.U. after 8 cycles Convg = 0.4562D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000160533 RMS 0.000063946 Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 4.49D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00235 0.00647 0.00804 0.03378 Eigenvalues --- 0.04091 0.04221 0.04498 0.04512 0.04798 Eigenvalues --- 0.05338 0.05501 0.08367 0.09059 0.10192 Eigenvalues --- 0.12244 0.12655 0.12805 0.15741 0.16000 Eigenvalues --- 0.16000 0.16003 0.21879 0.21899 0.22295 Eigenvalues --- 0.27618 0.27955 0.32764 0.34291 0.34318 Eigenvalues --- 0.34408 0.34511 0.34529 0.35477 0.36089 Eigenvalues --- 0.43897 0.43900 0.43914 0.443561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.16411 -0.14358 -0.00669 -0.01384 Cosine: 0.822 > 0.500 Length: 1.228 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.00267125 RMS(Int)= 0.00001135 Iteration 2 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000823 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000823 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89031 0.00000 -0.00055 0.00050 -0.00005 2.89026 R2 2.77566 -0.00011 -0.00104 -0.00038 -0.00142 2.77424 R3 2.07502 -0.00004 0.00028 -0.00026 0.00001 2.07504 R4 2.09136 0.00005 0.00057 -0.00017 0.00040 2.09176 R5 2.89031 0.00000 -0.00056 0.00050 -0.00005 2.89026 R6 2.06957 0.00006 0.00005 0.00017 0.00022 2.06978 R7 2.08302 -0.00003 0.00032 -0.00023 0.00009 2.08310 R8 2.77565 -0.00011 -0.00103 -0.00038 -0.00141 2.77424 R9 2.07502 -0.00004 0.00028 -0.00026 0.00001 2.07504 R10 2.09137 0.00005 0.00057 -0.00017 0.00040 2.09176 R11 1.92604 -0.00013 -0.00014 -0.00026 -0.00040 1.92564 R12 1.92779 -0.00016 -0.00008 -0.00036 -0.00044 1.92735 R13 1.92605 -0.00013 -0.00014 -0.00027 -0.00040 1.92564 R14 1.92779 -0.00016 -0.00008 -0.00036 -0.00044 1.92735 A1 1.92897 -0.00000 0.00029 0.00002 0.00031 1.92928 A2 1.90655 -0.00003 -0.00004 -0.00037 -0.00042 1.90613 A3 1.90718 -0.00010 -0.00043 -0.00036 -0.00080 1.90638 A4 1.87586 -0.00001 0.00033 -0.00037 -0.00004 1.87582 A5 1.98547 0.00015 0.00090 0.00072 0.00162 1.98709 A6 1.85703 -0.00000 -0.00107 0.00033 -0.00075 1.85629 A7 1.97632 -0.00004 0.00057 -0.00054 0.00003 1.97636 A8 1.91057 0.00000 0.00029 -0.00027 0.00001 1.91058 A9 1.90178 0.00001 -0.00019 0.00023 0.00004 1.90182 A10 1.91057 0.00000 0.00029 -0.00027 0.00002 1.91058 A11 1.90178 0.00001 -0.00019 0.00023 0.00004 1.90182 A12 1.85911 0.00001 -0.00086 0.00071 -0.00015 1.85897 A13 1.92897 -0.00000 0.00029 0.00002 0.00031 1.92928 A14 1.90655 -0.00003 -0.00004 -0.00037 -0.00042 1.90613 A15 1.90718 -0.00010 -0.00043 -0.00036 -0.00080 1.90638 A16 1.87586 -0.00001 0.00033 -0.00037 -0.00004 1.87582 A17 1.98547 0.00015 0.00089 0.00072 0.00161 1.98708 A18 1.85703 -0.00000 -0.00107 0.00033 -0.00075 1.85628 A19 1.91422 0.00002 0.00115 -0.00037 0.00077 1.91499 A20 1.90672 0.00006 0.00113 -0.00006 0.00105 1.90777 A21 1.84592 0.00002 0.00013 0.00100 0.00109 1.84701 A22 1.91422 0.00002 0.00116 -0.00037 0.00077 1.91499 A23 1.90672 0.00006 0.00113 -0.00006 0.00106 1.90778 A24 1.84591 0.00002 0.00012 0.00100 0.00110 1.84701 D1 -3.12078 0.00005 -0.00071 0.00006 -0.00065 -3.12143 D2 -0.98377 0.00003 0.00026 -0.00086 -0.00060 -0.98437 D3 1.04302 0.00005 -0.00071 -0.00004 -0.00075 1.04227 D4 -1.06036 0.00002 -0.00017 -0.00060 -0.00078 -1.06113 D5 1.07665 0.00000 0.00080 -0.00153 -0.00073 1.07592 D6 3.10344 0.00002 -0.00017 -0.00070 -0.00088 3.10257 D7 0.96473 -0.00006 -0.00174 -0.00062 -0.00236 0.96237 D8 3.10174 -0.00008 -0.00077 -0.00154 -0.00231 3.09943 D9 -1.15466 -0.00006 -0.00175 -0.00072 -0.00246 -1.15712 D10 3.12860 -0.00007 -0.00279 -0.00487 -0.00767 3.12093 D11 -1.13881 -0.00000 -0.00142 -0.00390 -0.00532 -1.14413 D12 1.04949 -0.00003 -0.00309 -0.00421 -0.00731 1.04218 D13 3.06526 0.00004 -0.00172 -0.00324 -0.00496 3.06030 D14 -1.00160 -0.00010 -0.00251 -0.00479 -0.00730 -1.00889 D15 1.01417 -0.00004 -0.00114 -0.00382 -0.00495 1.00922 D16 3.12078 -0.00005 0.00071 -0.00007 0.00065 3.12143 D17 1.06036 -0.00002 0.00017 0.00060 0.00077 1.06113 D18 -0.96472 0.00006 0.00174 0.00061 0.00235 -0.96237 D19 0.98377 -0.00003 -0.00026 0.00086 0.00060 0.98437 D20 -1.07665 -0.00000 -0.00080 0.00152 0.00072 -1.07592 D21 -3.10173 0.00008 0.00077 0.00154 0.00230 -3.09943 D22 -1.04302 -0.00005 0.00071 0.00003 0.00074 -1.04227 D23 -3.10344 -0.00002 0.00017 0.00069 0.00087 -3.10257 D24 1.15467 0.00006 0.00174 0.00071 0.00245 1.15711 D25 -3.12861 0.00007 0.00278 0.00486 0.00766 -3.12095 D26 1.13880 0.00000 0.00142 0.00390 0.00532 1.14411 D27 -1.04949 0.00003 0.00309 0.00420 0.00729 -1.04220 D28 -3.06528 -0.00004 0.00172 0.00324 0.00496 -3.06032 D29 1.00159 0.00010 0.00250 0.00478 0.00728 1.00887 D30 -1.01419 0.00004 0.00113 0.00383 0.00494 -1.00925 Item Value Threshold Converged? Maximum Force 0.000161 0.002500 YES RMS Force 0.000064 0.001667 YES Maximum Displacement 0.010798 0.010000 NO RMS Displacement 0.002671 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529460 0.000000 3 C 2.554273 1.529458 0.000000 4 N 3.839275 2.463743 1.468065 0.000000 5 H 4.592574 3.351737 2.050165 1.019006 0.000000 6 N 1.468064 2.463743 3.839273 4.926963 5.797833 7 H 2.050164 3.351738 4.592573 5.797834 6.611881 8 H 2.045862 2.705784 4.124767 5.077851 5.987639 9 H 4.124762 2.705774 2.045862 1.019910 1.626485 10 H 1.098062 2.156462 2.801705 4.140590 4.773722 11 H 1.106913 2.163230 2.761415 4.127955 4.752135 12 H 2.157666 1.095283 2.157666 2.681630 3.616835 13 H 2.156456 1.102331 2.156456 2.702742 3.640022 14 H 2.801705 2.156461 1.098062 2.080666 2.364433 15 H 2.761417 2.163230 1.106913 2.166722 2.452674 6 7 8 9 10 6 N 0.000000 7 H 1.019007 0.000000 8 H 1.019910 1.626484 0.000000 9 H 5.077841 5.987633 5.022222 0.000000 10 H 2.080666 2.364426 2.931136 4.653453 0.000000 11 H 2.166722 2.452682 2.447258 4.309651 1.765108 12 H 2.681627 3.616829 3.040255 3.040244 2.492662 13 H 2.702738 3.640024 2.513345 2.513338 3.062771 14 H 4.140589 4.773719 4.653458 2.931136 2.601057 15 H 4.127956 4.752140 4.309655 2.447263 3.103707 11 12 13 14 15 11 H 0.000000 12 H 3.068984 0.000000 13 H 2.525042 1.760977 0.000000 14 H 3.103706 2.492662 3.062772 0.000000 15 H 2.505668 3.068986 2.525045 1.765108 0.000000 Framework group C1[X(C3H10N2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277137 0.495507 0.050139 2 6 0 -0.000001 -0.336015 -0.079239 3 6 0 -1.277136 0.495507 0.050138 4 7 0 -2.463482 -0.354264 -0.110131 5 1 0 -3.305941 0.214860 -0.041319 6 7 0 2.463481 -0.354265 -0.110130 7 1 0 3.305941 0.214860 -0.041336 8 1 0 2.511115 -1.016382 0.664176 9 1 0 -2.511107 -1.016392 0.664165 10 1 0 1.300529 1.248522 -0.748711 11 1 0 1.252833 1.054748 1.005081 12 1 0 0.000001 -0.857602 -1.042354 13 1 0 0.000001 -1.116171 0.699536 14 1 0 -1.300528 1.248523 -0.748711 15 1 0 -1.252835 1.054749 1.005080 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1428833 1.9706789 1.8662986 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0127140062 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -229.822425596 A.U. after 7 cycles Convg = 0.9672D-08 -V/T = 2.0098 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000167043 RMS 0.000036313 Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 2.33D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00233 0.00443 0.00804 0.03387 Eigenvalues --- 0.04212 0.04217 0.04497 0.04573 0.04734 Eigenvalues --- 0.05493 0.05503 0.08367 0.09059 0.09948 Eigenvalues --- 0.12245 0.12657 0.13073 0.15909 0.16000 Eigenvalues --- 0.16000 0.16098 0.21877 0.21965 0.22407 Eigenvalues --- 0.27955 0.28648 0.34091 0.34305 0.34395 Eigenvalues --- 0.34408 0.34511 0.34552 0.36089 0.38342 Eigenvalues --- 0.43898 0.43900 0.43913 0.439431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 DIIS coeff's: 1.38650 -0.39017 -0.02878 0.02694 0.00551 Cosine: 0.888 > 0.500 Length: 1.244 GDIIS step was calculated using 5 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00174749 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.89026 0.00007 0.00010 0.00027 0.00037 2.89063 R2 2.77424 0.00017 -0.00012 0.00031 0.00019 2.77443 R3 2.07504 -0.00002 -0.00011 0.00005 -0.00006 2.07498 R4 2.09176 -0.00003 -0.00004 0.00003 -0.00001 2.09175 R5 2.89026 0.00007 0.00010 0.00027 0.00037 2.89063 R6 2.06978 -0.00002 0.00008 -0.00013 -0.00005 2.06974 R7 2.08310 -0.00005 -0.00012 -0.00002 -0.00014 2.08296 R8 2.77424 0.00017 -0.00012 0.00031 0.00019 2.77443 R9 2.07504 -0.00002 -0.00011 0.00005 -0.00006 2.07498 R10 2.09176 -0.00003 -0.00004 0.00003 -0.00002 2.09175 R11 1.92564 -0.00001 -0.00011 0.00001 -0.00010 1.92555 R12 1.92735 -0.00002 -0.00014 0.00001 -0.00013 1.92722 R13 1.92564 -0.00001 -0.00011 0.00001 -0.00010 1.92555 R14 1.92735 -0.00002 -0.00014 0.00001 -0.00013 1.92722 A1 1.92928 0.00002 0.00013 0.00001 0.00015 1.92943 A2 1.90613 -0.00003 -0.00040 0.00012 -0.00027 1.90585 A3 1.90638 -0.00002 -0.00037 0.00012 -0.00025 1.90613 A4 1.87582 0.00000 0.00011 -0.00002 0.00009 1.87590 A5 1.98709 0.00000 0.00049 -0.00032 0.00017 1.98725 A6 1.85629 0.00002 -0.00001 0.00011 0.00010 1.85639 A7 1.97636 -0.00004 -0.00005 -0.00029 -0.00033 1.97602 A8 1.91058 0.00001 -0.00008 0.00006 -0.00002 1.91057 A9 1.90182 0.00001 -0.00003 0.00009 0.00006 1.90188 A10 1.91058 0.00001 -0.00008 0.00006 -0.00002 1.91057 A11 1.90182 0.00001 -0.00003 0.00009 0.00006 1.90188 A12 1.85897 0.00001 0.00027 0.00001 0.00029 1.85925 A13 1.92928 0.00002 0.00013 0.00001 0.00015 1.92943 A14 1.90613 -0.00003 -0.00040 0.00012 -0.00028 1.90585 A15 1.90638 -0.00002 -0.00038 0.00012 -0.00025 1.90613 A16 1.87582 0.00000 0.00011 -0.00002 0.00009 1.87590 A17 1.98708 0.00000 0.00049 -0.00032 0.00017 1.98725 A18 1.85628 0.00002 -0.00001 0.00011 0.00011 1.85639 A19 1.91499 0.00001 0.00004 0.00022 0.00027 1.91525 A20 1.90777 0.00004 0.00022 0.00038 0.00061 1.90838 A21 1.84701 -0.00001 0.00045 -0.00018 0.00027 1.84728 A22 1.91499 0.00001 0.00005 0.00022 0.00027 1.91526 A23 1.90778 0.00004 0.00022 0.00038 0.00061 1.90838 A24 1.84701 -0.00001 0.00045 -0.00018 0.00028 1.84729 D1 -3.12143 0.00000 0.00053 -0.00095 -0.00042 -3.12184 D2 -0.98437 -0.00001 0.00035 -0.00103 -0.00068 -0.98505 D3 1.04227 0.00001 0.00062 -0.00093 -0.00031 1.04196 D4 -1.06113 0.00000 0.00051 -0.00090 -0.00039 -1.06152 D5 1.07592 -0.00001 0.00032 -0.00098 -0.00065 1.07527 D6 3.10257 0.00001 0.00059 -0.00088 -0.00028 3.10228 D7 0.96237 -0.00000 0.00008 -0.00063 -0.00055 0.96182 D8 3.09943 -0.00001 -0.00010 -0.00071 -0.00082 3.09861 D9 -1.15712 0.00001 0.00017 -0.00061 -0.00045 -1.15757 D10 3.12093 -0.00003 -0.00251 -0.00193 -0.00443 3.11650 D11 -1.14413 -0.00001 -0.00179 -0.00181 -0.00360 -1.14774 D12 1.04218 -0.00001 -0.00217 -0.00207 -0.00424 1.03795 D13 3.06030 0.00001 -0.00145 -0.00196 -0.00341 3.05689 D14 -1.00889 -0.00004 -0.00252 -0.00200 -0.00452 -1.01341 D15 1.00922 -0.00002 -0.00180 -0.00189 -0.00369 1.00553 D16 3.12143 -0.00000 -0.00054 0.00095 0.00041 3.12184 D17 1.06113 -0.00000 -0.00051 0.00090 0.00038 1.06152 D18 -0.96237 0.00000 -0.00008 0.00063 0.00055 -0.96182 D19 0.98437 0.00001 -0.00035 0.00103 0.00068 0.98505 D20 -1.07592 0.00001 -0.00033 0.00097 0.00065 -1.07528 D21 -3.09943 0.00001 0.00010 0.00071 0.00081 -3.09861 D22 -1.04227 -0.00001 -0.00062 0.00093 0.00031 -1.04196 D23 -3.10257 -0.00001 -0.00059 0.00088 0.00028 -3.10229 D24 1.15711 -0.00001 -0.00017 0.00061 0.00045 1.15756 D25 -3.12095 0.00003 0.00250 0.00193 0.00443 -3.11652 D26 1.14411 0.00001 0.00179 0.00182 0.00361 1.14772 D27 -1.04220 0.00001 0.00216 0.00207 0.00423 -1.03797 D28 -3.06032 -0.00001 0.00145 0.00196 0.00341 -3.05691 D29 1.00887 0.00004 0.00252 0.00201 0.00452 1.01339 D30 -1.00925 0.00002 0.00180 0.00189 0.00370 -1.00555 Item Value Threshold Converged? Maximum Force 0.000167 0.002500 YES RMS Force 0.000036 0.001667 YES Maximum Displacement 0.006340 0.010000 YES RMS Displacement 0.001747 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5295 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4681 -DE/DX = 0.0002 ! ! R3 R(1,10) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1069 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5295 -DE/DX = 0.0001 ! ! R6 R(2,12) 1.0953 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1023 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4681 -DE/DX = 0.0002 ! ! R9 R(3,14) 1.0981 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1069 -DE/DX = 0.0 ! ! R11 R(4,5) 1.019 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0199 -DE/DX = 0.0 ! ! R13 R(6,7) 1.019 -DE/DX = 0.0 ! ! R14 R(6,8) 1.0199 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.5395 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.2129 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.2274 -DE/DX = 0.0 ! ! A4 A(6,1,10) 107.4763 -DE/DX = 0.0 ! ! A5 A(6,1,11) 113.8516 -DE/DX = 0.0 ! ! A6 A(10,1,11) 106.3573 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2369 -DE/DX = 0.0 ! ! A8 A(1,2,12) 109.4682 -DE/DX = 0.0 ! ! A9 A(1,2,13) 108.9662 -DE/DX = 0.0 ! ! A10 A(3,2,12) 109.4684 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.9664 -DE/DX = 0.0 ! ! A12 A(12,2,13) 106.5109 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.5395 -DE/DX = 0.0 ! ! A14 A(2,3,14) 109.213 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.2276 -DE/DX = 0.0 ! ! A16 A(4,3,14) 107.4763 -DE/DX = 0.0 ! ! A17 A(4,3,15) 113.8515 -DE/DX = 0.0 ! ! A18 A(14,3,15) 106.3572 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.7208 -DE/DX = 0.0 ! ! A20 A(3,4,9) 109.3074 -DE/DX = 0.0 ! ! A21 A(5,4,9) 105.8259 -DE/DX = 0.0 ! ! A22 A(1,6,7) 109.7208 -DE/DX = 0.0 ! ! A23 A(1,6,8) 109.3075 -DE/DX = 0.0 ! ! A24 A(7,6,8) 105.8258 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -178.8446 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) -56.4002 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 59.7177 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -60.7985 -DE/DX = 0.0 ! ! D5 D(10,1,2,12) 61.6459 -DE/DX = 0.0 ! ! D6 D(10,1,2,13) 177.7639 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) 55.1397 -DE/DX = 0.0 ! ! D8 D(11,1,2,12) 177.5841 -DE/DX = 0.0 ! ! D9 D(11,1,2,13) -66.2979 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 178.8162 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -65.5541 -DE/DX = 0.0 ! ! D12 D(10,1,6,7) 59.7127 -DE/DX = 0.0 ! ! D13 D(10,1,6,8) 175.3424 -DE/DX = 0.0 ! ! D14 D(11,1,6,7) -57.8054 -DE/DX = 0.0 ! ! D15 D(11,1,6,8) 57.8243 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 178.8447 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) 60.7985 -DE/DX = 0.0 ! ! D18 D(1,2,3,15) -55.1398 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) 56.4003 -DE/DX = 0.0 ! ! D20 D(12,2,3,14) -61.6459 -DE/DX = 0.0 ! ! D21 D(12,2,3,15) -177.5841 -DE/DX = 0.0 ! ! D22 D(13,2,3,4) -59.7178 -DE/DX = 0.0 ! ! D23 D(13,2,3,14) -177.764 -DE/DX = 0.0 ! ! D24 D(13,2,3,15) 66.2977 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -178.8173 -DE/DX = 0.0 ! ! D26 D(2,3,4,9) 65.5529 -DE/DX = 0.0 ! ! D27 D(14,3,4,5) -59.7137 -DE/DX = 0.0 ! ! D28 D(14,3,4,9) -175.3435 -DE/DX = 0.0 ! ! D29 D(15,3,4,5) 57.8042 -DE/DX = 0.0 ! ! D30 D(15,3,4,9) -57.8256 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529460 0.000000 3 C 2.554273 1.529458 0.000000 4 N 3.839275 2.463743 1.468065 0.000000 5 H 4.592574 3.351737 2.050165 1.019006 0.000000 6 N 1.468064 2.463743 3.839273 4.926963 5.797833 7 H 2.050164 3.351738 4.592573 5.797834 6.611881 8 H 2.045862 2.705784 4.124767 5.077851 5.987639 9 H 4.124762 2.705774 2.045862 1.019910 1.626485 10 H 1.098062 2.156462 2.801705 4.140590 4.773722 11 H 1.106913 2.163230 2.761415 4.127955 4.752135 12 H 2.157666 1.095283 2.157666 2.681630 3.616835 13 H 2.156456 1.102331 2.156456 2.702742 3.640022 14 H 2.801705 2.156461 1.098062 2.080666 2.364433 15 H 2.761417 2.163230 1.106913 2.166722 2.452674 6 7 8 9 10 6 N 0.000000 7 H 1.019007 0.000000 8 H 1.019910 1.626484 0.000000 9 H 5.077841 5.987633 5.022222 0.000000 10 H 2.080666 2.364426 2.931136 4.653453 0.000000 11 H 2.166722 2.452682 2.447258 4.309651 1.765108 12 H 2.681627 3.616829 3.040255 3.040244 2.492662 13 H 2.702738 3.640024 2.513345 2.513338 3.062771 14 H 4.140589 4.773719 4.653458 2.931136 2.601057 15 H 4.127956 4.752140 4.309655 2.447263 3.103707 11 12 13 14 15 11 H 0.000000 12 H 3.068984 0.000000 13 H 2.525042 1.760977 0.000000 14 H 3.103706 2.492662 3.062772 0.000000 15 H 2.505668 3.068986 2.525045 1.765108 0.000000 Framework group C1[X(C3H10N2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277137 0.495507 0.050139 2 6 0 -0.000001 -0.336015 -0.079239 3 6 0 -1.277136 0.495507 0.050138 4 7 0 -2.463482 -0.354264 -0.110131 5 1 0 -3.305941 0.214860 -0.041319 6 7 0 2.463481 -0.354265 -0.110130 7 1 0 3.305941 0.214860 -0.041336 8 1 0 2.511115 -1.016382 0.664176 9 1 0 -2.511107 -1.016392 0.664165 10 1 0 1.300529 1.248522 -0.748711 11 1 0 1.252833 1.054748 1.005081 12 1 0 0.000001 -0.857602 -1.042354 13 1 0 0.000001 -1.116171 0.699536 14 1 0 -1.300528 1.248523 -0.748711 15 1 0 -1.252835 1.054749 1.005080 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1428833 1.9706789 1.8662986 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30731 -14.30731 -10.20253 -10.20253 -10.17202 Alpha occ. eigenvalues -- -0.87805 -0.86845 -0.74301 -0.63557 -0.58071 Alpha occ. eigenvalues -- -0.48479 -0.48267 -0.45069 -0.42897 -0.42891 Alpha occ. eigenvalues -- -0.37351 -0.34569 -0.33889 -0.32840 -0.23384 Alpha occ. eigenvalues -- -0.22455 Alpha virt. eigenvalues -- 0.08286 0.08684 0.11751 0.12392 0.15003 Alpha virt. eigenvalues -- 0.15891 0.18625 0.18996 0.19777 0.21108 Alpha virt. eigenvalues -- 0.22696 0.24961 0.26602 0.30119 0.52267 Alpha virt. eigenvalues -- 0.55255 0.55283 0.57822 0.62730 0.64576 Alpha virt. eigenvalues -- 0.69350 0.69730 0.73036 0.73771 0.75560 Alpha virt. eigenvalues -- 0.81386 0.82920 0.83329 0.87386 0.88704 Alpha virt. eigenvalues -- 0.91182 0.92885 0.92895 0.94209 0.95503 Alpha virt. eigenvalues -- 0.97265 0.97289 1.00980 1.09402 1.12396 Alpha virt. eigenvalues -- 1.27025 1.40098 1.45039 1.45571 1.50346 Alpha virt. eigenvalues -- 1.55201 1.71642 1.76914 1.80034 1.87241 Alpha virt. eigenvalues -- 1.91711 1.93459 1.97415 1.99435 2.06861 Alpha virt. eigenvalues -- 2.07153 2.11264 2.18497 2.26473 2.27391 Alpha virt. eigenvalues -- 2.36336 2.40296 2.44491 2.46934 2.49753 Alpha virt. eigenvalues -- 2.59460 2.64548 2.78664 2.81944 3.77628 Alpha virt. eigenvalues -- 3.79077 4.19953 4.34131 4.51301 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.135393 2 C -0.241468 3 C -0.135392 4 N -0.713649 5 H 0.293848 6 N -0.713649 7 H 0.293848 8 H 0.289861 9 H 0.289861 10 H 0.138752 11 H 0.107424 12 H 0.165177 13 H 0.114605 14 H 0.138752 15 H 0.107424 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.110783 2 C 0.038314 3 C 0.110784 4 N -0.129940 5 H 0.000000 6 N -0.129940 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 664.7213 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.1681 Z= 2.4263 Tot= 2.6929 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C3H10N2\MILO\03-Oct-2006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\1_3_diaminopropane_4233\\0,1\C,1.3301 584996,-0.3309408556,-0.0166394221\C,-0.1983778074,-0.2805454599,-0.03 35467951\C,-0.755392636,1.1437755493,-0.016643168\N,-2.2226266433,1.12 36095501,-0.0617214373\H,-2.5795433636,2.0780311828,-0.0697124212\N,1. 8002128155,-1.7209868164,-0.0617146825\H,2.8190225359,-1.7393583805,-0 .0697213648\H,1.5201124656,-2.1996093269,0.7942534163\H,-2.5805127278, 0.6999743584,0.7942383622\H,1.7183632023,0.1775425194,-0.9090972903\H, 1.7040891765,0.2399706989,0.8548489184\H,-0.5712387528,-0.807851751,-0 .918175312\H,-0.5845620647,-0.8266899757,0.8426507382\H,-0.4053864789, 1.6792702744,-0.9091007744\H,-0.3417755352,1.6866258619,0.8548448771\\ Version=IA64L-G03RevC.02\State=1-A\HF=-229.8224256\RMSD=9.672e-09\RMSF =6.636e-05\Dipole=0.3367191,0.4761746,0.8844909\PG=C01 [X(C3H10N2)]\\@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 37.7 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 14:28:14 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16181.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16822. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 3-Oct-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- ----------------------- 1_3_diaminopropane_4233 ----------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,1.3301584996,-0.3309408556,-0.0166394221 C,0,-0.1983778074,-0.2805454599,-0.0335467951 C,0,-0.755392636,1.1437755493,-0.016643168 N,0,-2.2226266433,1.1236095501,-0.0617214373 H,0,-2.5795433636,2.0780311828,-0.0697124212 N,0,1.8002128155,-1.7209868164,-0.0617146825 H,0,2.8190225359,-1.7393583805,-0.0697213648 H,0,1.5201124656,-2.1996093269,0.7942534163 H,0,-2.5805127278,0.6999743584,0.7942383622 H,0,1.7183632023,0.1775425194,-0.9090972903 H,0,1.7040891765,0.2399706989,0.8548489184 H,0,-0.5712387528,-0.807851751,-0.918175312 H,0,-0.5845620647,-0.8266899757,0.8426507382 H,0,-0.4053864789,1.6792702744,-0.9091007744 H,0,-0.3417755352,1.6866258619,0.8548448771 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529460 0.000000 3 C 2.554273 1.529458 0.000000 4 N 3.839275 2.463743 1.468065 0.000000 5 H 4.592574 3.351737 2.050165 1.019006 0.000000 6 N 1.468064 2.463743 3.839273 4.926963 5.797833 7 H 2.050164 3.351738 4.592573 5.797834 6.611881 8 H 2.045862 2.705784 4.124767 5.077851 5.987639 9 H 4.124762 2.705774 2.045862 1.019910 1.626485 10 H 1.098062 2.156462 2.801705 4.140590 4.773722 11 H 1.106913 2.163230 2.761415 4.127955 4.752135 12 H 2.157666 1.095283 2.157666 2.681630 3.616835 13 H 2.156456 1.102331 2.156456 2.702742 3.640022 14 H 2.801705 2.156461 1.098062 2.080666 2.364433 15 H 2.761417 2.163230 1.106913 2.166722 2.452674 6 7 8 9 10 6 N 0.000000 7 H 1.019007 0.000000 8 H 1.019910 1.626484 0.000000 9 H 5.077841 5.987633 5.022222 0.000000 10 H 2.080666 2.364426 2.931136 4.653453 0.000000 11 H 2.166722 2.452682 2.447258 4.309651 1.765108 12 H 2.681627 3.616829 3.040255 3.040244 2.492662 13 H 2.702738 3.640024 2.513345 2.513338 3.062771 14 H 4.140589 4.773719 4.653458 2.931136 2.601057 15 H 4.127956 4.752140 4.309655 2.447263 3.103707 11 12 13 14 15 11 H 0.000000 12 H 3.068984 0.000000 13 H 2.525042 1.760977 0.000000 14 H 3.103706 2.492662 3.062772 0.000000 15 H 2.505668 3.068986 2.525045 1.765108 0.000000 Framework group C1[X(C3H10N2)] Deg. of freedom 39 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277137 0.495507 0.050139 2 6 0 -0.000001 -0.336015 -0.079239 3 6 0 -1.277136 0.495507 0.050138 4 7 0 -2.463482 -0.354264 -0.110131 5 1 0 -3.305941 0.214860 -0.041319 6 7 0 2.463481 -0.354265 -0.110130 7 1 0 3.305941 0.214860 -0.041336 8 1 0 2.511115 -1.016382 0.664176 9 1 0 -2.511107 -1.016392 0.664165 10 1 0 1.300529 1.248522 -0.748711 11 1 0 1.252833 1.054748 1.005081 12 1 0 0.000001 -0.857602 -1.042354 13 1 0 0.000001 -1.116171 0.699536 14 1 0 -1.300528 1.248523 -0.748711 15 1 0 -1.252835 1.054749 1.005080 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1428833 1.9706789 1.8662986 95 basis functions, 135 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0127140062 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -228.337139660 A.U. after 10 cycles Convg = 0.5401D-08 -V/T = 2.0093 S**2 = 0.0000 NROrb= 95 NOA= 21 NOB= 21 NVA= 74 NVB= 74 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 166.2444 Anisotropy = 34.7979 XX= 184.2618 YX= -14.6281 ZX= 1.2729 XY= -8.4034 YY= 163.8236 ZY= 5.0401 XZ= 2.7253 YZ= 5.7558 ZZ= 150.6476 Eigenvalues: 147.6458 161.6443 189.4429 2 C Isotropic = 172.8570 Anisotropy = 34.6862 XX= 195.9811 YX= -0.0000 ZX= -0.0000 XY= 0.0000 YY= 171.5563 ZY= 4.8259 XZ= -0.0001 YZ= 5.0902 ZZ= 151.0335 Eigenvalues: 149.8985 172.6914 195.9811 3 C Isotropic = 166.2444 Anisotropy = 34.7979 XX= 184.2619 YX= 14.6282 ZX= -1.2728 XY= 8.4035 YY= 163.8235 ZY= 5.0400 XZ= -2.7251 YZ= 5.7557 ZZ= 150.6480 Eigenvalues: 147.6462 161.6441 189.4430 4 N Isotropic = 245.1210 Anisotropy = 33.4287 XX= 262.3614 YX= -6.8472 ZX= 8.8252 XY= 0.2459 YY= 250.2952 ZY= -13.7229 XZ= 9.6663 YZ= -14.9253 ZZ= 222.7065 Eigenvalues: 215.4775 252.4787 267.4068 5 H Isotropic = 32.0976 Anisotropy = 16.5510 XX= 41.1904 YX= -5.8292 ZX= 0.8398 XY= -3.8884 YY= 30.6237 ZY= -1.3982 XZ= 0.1009 YZ= -1.3172 ZZ= 24.4788 Eigenvalues: 24.1703 28.9909 43.1316 6 N Isotropic = 245.1211 Anisotropy = 33.4279 XX= 262.3607 YX= 6.8469 ZX= -8.8255 XY= -0.2464 YY= 250.2952 ZY= -13.7231 XZ= -9.6666 YZ= -14.9258 ZZ= 222.7074 Eigenvalues: 215.4779 252.4790 267.4064 7 H Isotropic = 32.0976 Anisotropy = 16.5510 XX= 41.1904 YX= 5.8291 ZX= -0.8401 XY= 3.8884 YY= 30.6236 ZY= -1.3983 XZ= -0.1012 YZ= -1.3173 ZZ= 24.4788 Eigenvalues: 24.1703 28.9908 43.1316 8 H Isotropic = 32.6486 Anisotropy = 12.9928 XX= 31.9895 YX= -3.0160 ZX= 1.3896 XY= -1.5993 YY= 34.1971 ZY= -7.9671 XZ= 1.0978 YZ= -7.0886 ZZ= 31.7591 Eigenvalues: 25.3041 31.3312 41.3104 9 H Isotropic = 32.6486 Anisotropy = 12.9927 XX= 31.9896 YX= 3.0159 ZX= -1.3895 XY= 1.5992 YY= 34.1973 ZY= -7.9670 XZ= -1.0978 YZ= -7.0886 ZZ= 31.7589 Eigenvalues: 25.3041 31.3313 41.3104 10 H Isotropic = 29.4416 Anisotropy = 7.5128 XX= 29.6160 YX= -0.6473 ZX= 0.0295 XY= -0.0613 YY= 31.1817 ZY= -5.2969 XZ= -1.2056 YZ= -4.2160 ZZ= 27.5271 Eigenvalues: 24.1727 29.7019 34.4501 11 H Isotropic = 29.4231 Anisotropy = 7.7325 XX= 29.9215 YX= -1.3099 ZX= -0.0815 XY= -0.6598 YY= 28.8969 ZY= 5.7854 XZ= 0.7564 YZ= 4.9265 ZZ= 29.4509 Eigenvalues: 23.6671 30.0241 34.5781 12 H Isotropic = 29.7452 Anisotropy = 7.3616 XX= 29.1391 YX= 0.0000 ZX= -0.0000 XY= -0.0000 YY= 28.1328 ZY= 4.8322 XZ= -0.0000 YZ= 3.5425 ZZ= 31.9638 Eigenvalues: 25.4436 29.1391 34.6530 13 H Isotropic = 30.8958 Anisotropy = 5.9935 XX= 31.5476 YX= 0.0000 ZX= 0.0000 XY= 0.0000 YY= 31.7812 ZY= -4.5506 XZ= -0.0000 YZ= -3.7460 ZZ= 29.3585 Eigenvalues: 26.2484 31.5476 34.8914 14 H Isotropic = 29.4416 Anisotropy = 7.5128 XX= 29.6160 YX= 0.6473 ZX= -0.0295 XY= 0.0613 YY= 31.1817 ZY= -5.2969 XZ= 1.2056 YZ= -4.2160 ZZ= 27.5271 Eigenvalues: 24.1727 29.7019 34.4501 15 H Isotropic = 29.4231 Anisotropy = 7.7325 XX= 29.9215 YX= 1.3099 ZX= 0.0815 XY= 0.6597 YY= 28.8969 ZY= 5.7854 XZ= -0.7564 YZ= 4.9266 ZZ= 29.4509 Eigenvalues: 23.6671 30.0241 34.5781 End of Minotr Frequency-dependent properties file 721 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.28246 -14.28233 -10.19045 -10.19010 -10.15966 Alpha occ. eigenvalues -- -0.90411 -0.89401 -0.76681 -0.65326 -0.59488 Alpha occ. eigenvalues -- -0.49514 -0.49458 -0.46234 -0.43914 -0.43907 Alpha occ. eigenvalues -- -0.38244 -0.35449 -0.35075 -0.33220 -0.22703 Alpha occ. eigenvalues -- -0.21683 Alpha virt. eigenvalues -- 0.12450 0.12940 0.15657 0.15863 0.18835 Alpha virt. eigenvalues -- 0.20242 0.22517 0.22960 0.23095 0.24511 Alpha virt. eigenvalues -- 0.26798 0.27532 0.29327 0.34163 0.69857 Alpha virt. eigenvalues -- 0.71032 0.74057 0.75328 0.80338 0.81371 Alpha virt. eigenvalues -- 0.82376 0.88723 0.92650 0.97594 1.00850 Alpha virt. eigenvalues -- 1.01739 1.03247 1.05414 1.10022 1.11986 Alpha virt. eigenvalues -- 1.12020 1.12640 1.15100 1.26376 1.26778 Alpha virt. eigenvalues -- 1.29770 1.30416 1.39079 1.39590 1.65204 Alpha virt. eigenvalues -- 1.90211 1.95421 1.97021 1.98336 2.02408 Alpha virt. eigenvalues -- 2.02588 2.08137 2.09670 2.10109 2.18503 Alpha virt. eigenvalues -- 2.21627 2.26251 2.27763 2.30373 2.35057 Alpha virt. eigenvalues -- 2.38353 2.42613 2.43116 2.49545 2.53292 Alpha virt. eigenvalues -- 2.56950 2.57427 2.60644 2.63502 2.64600 Alpha virt. eigenvalues -- 2.70292 2.71177 2.74076 2.84553 2.88392 Alpha virt. eigenvalues -- 2.95650 2.95929 3.03766 3.08305 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.148538 2 C -0.298552 3 C -0.148538 4 N -0.502771 5 H 0.184403 6 N -0.502771 7 H 0.184403 8 H 0.180874 9 H 0.180873 10 H 0.160103 11 H 0.113483 12 H 0.188154 13 H 0.135291 14 H 0.160103 15 H 0.113483 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.125048 2 C 0.024893 3 C 0.125048 4 N -0.137494 5 H 0.000000 6 N -0.137494 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 663.8244 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.2114 Z= 2.4944 Tot= 2.7730 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C3H10N2\MILO\03-Oct-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\1_3_diaminopropane_423 3\\0,1\C,0,1.3301584996,-0.3309408556,-0.0166394221\C,0,-0.1983778074, -0.2805454599,-0.0335467951\C,0,-0.755392636,1.1437755493,-0.016643168 \N,0,-2.2226266433,1.1236095501,-0.0617214373\H,0,-2.5795433636,2.0780 311828,-0.0697124212\N,0,1.8002128155,-1.7209868164,-0.0617146825\H,0, 2.8190225359,-1.7393583805,-0.0697213648\H,0,1.5201124656,-2.199609326 9,0.7942534163\H,0,-2.5805127278,0.6999743584,0.7942383622\H,0,1.71836 32023,0.1775425194,-0.9090972903\H,0,1.7040891765,0.2399706989,0.85484 89184\H,0,-0.5712387528,-0.807851751,-0.918175312\H,0,-0.5845620647,-0 .8266899757,0.8426507382\H,0,-0.4053864789,1.6792702744,-0.9091007744\ H,0,-0.3417755352,1.6866258619,0.8548448771\\Version=IA64L-G03RevC.02\ State=1-A\HF=-228.3371397\RMSD=5.401e-09\Dipole=0.3485344,0.492883,0.9 087604\PG=C01 [X(C3H10N2)]\\@ THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 14.2 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 3 14:28:29 2006.