Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-1912.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 1913. 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 15-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- ----------------------- 1_3_dimethylurea_150345 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.0026 1.2489 -0.1717 C -0.1761 0.3051 0.2679 C -2.0828 -1.1098 -0.1717 N 1.1181 0.264 0.2614 O -0.789 1.3666 0.2582 N -0.7877 -0.8362 0.2614 H 2.6656 0.8002 -0.9125 H 2.604 1.5976 0.6675 H 1.5209 2.1104 -0.641 H -2.0258 -1.9084 -0.9125 H -2.6856 -1.4563 0.6675 H -2.5881 -0.2619 -0.641 H 1.512 -0.5404 0.5333 H -0.288 -1.5797 0.5333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3928 estimate D2E/DX2 ! ! R2 R(1,7) 1.0907 estimate D2E/DX2 ! ! R3 R(1,8) 1.0897 estimate D2E/DX2 ! ! R4 R(1,9) 1.0929 estimate D2E/DX2 ! ! R5 R(2,4) 1.2949 estimate D2E/DX2 ! ! R6 R(2,5) 1.2258 estimate D2E/DX2 ! ! R7 R(2,6) 1.2949 estimate D2E/DX2 ! ! R8 R(3,6) 1.3927 estimate D2E/DX2 ! ! R9 R(3,10) 1.0908 estimate D2E/DX2 ! ! R10 R(3,11) 1.0898 estimate D2E/DX2 ! ! R11 R(3,12) 1.0929 estimate D2E/DX2 ! ! R12 R(4,13) 0.936 estimate D2E/DX2 ! ! R13 R(6,14) 0.9362 estimate D2E/DX2 ! ! A1 A(4,1,7) 107.8369 estimate D2E/DX2 ! ! A2 A(4,1,8) 109.7108 estimate D2E/DX2 ! ! A3 A(4,1,9) 114.2695 estimate D2E/DX2 ! ! A4 A(7,1,8) 108.615 estimate D2E/DX2 ! ! A5 A(7,1,9) 107.49 estimate D2E/DX2 ! ! A6 A(8,1,9) 108.765 estimate D2E/DX2 ! ! A7 A(4,2,5) 121.8164 estimate D2E/DX2 ! ! A8 A(4,2,6) 116.3647 estimate D2E/DX2 ! ! A9 A(5,2,6) 121.8081 estimate D2E/DX2 ! ! A10 A(6,3,10) 107.8442 estimate D2E/DX2 ! ! A11 A(6,3,11) 109.7153 estimate D2E/DX2 ! ! A12 A(6,3,12) 114.2706 estimate D2E/DX2 ! ! A13 A(10,3,11) 108.6083 estimate D2E/DX2 ! ! A14 A(10,3,12) 107.4895 estimate D2E/DX2 ! ! A15 A(11,3,12) 108.7589 estimate D2E/DX2 ! ! A16 A(1,4,2) 127.8671 estimate D2E/DX2 ! ! A17 A(1,4,13) 115.5168 estimate D2E/DX2 ! ! A18 A(2,4,13) 116.5144 estimate D2E/DX2 ! ! A19 A(2,6,3) 127.8741 estimate D2E/DX2 ! ! A20 A(2,6,14) 116.5151 estimate D2E/DX2 ! ! A21 A(3,6,14) 115.5088 estimate D2E/DX2 ! ! D1 D(7,1,4,2) -125.4616 estimate D2E/DX2 ! ! D2 D(7,1,4,13) 50.7121 estimate D2E/DX2 ! ! D3 D(8,1,4,2) 116.4082 estimate D2E/DX2 ! ! D4 D(8,1,4,13) -67.4182 estimate D2E/DX2 ! ! D5 D(9,1,4,2) -6.0287 estimate D2E/DX2 ! ! D6 D(9,1,4,13) 170.145 estimate D2E/DX2 ! ! D7 D(5,2,4,1) -22.242 estimate D2E/DX2 ! ! D8 D(5,2,4,13) 161.6171 estimate D2E/DX2 ! ! D9 D(6,2,4,1) 156.5824 estimate D2E/DX2 ! ! D10 D(6,2,4,13) -19.5586 estimate D2E/DX2 ! ! D11 D(4,2,6,3) -156.5787 estimate D2E/DX2 ! ! D12 D(4,2,6,14) 19.5556 estimate D2E/DX2 ! ! D13 D(5,2,6,3) 22.2458 estimate D2E/DX2 ! ! D14 D(5,2,6,14) -161.6199 estimate D2E/DX2 ! ! D15 D(10,3,6,2) 125.4607 estimate D2E/DX2 ! ! D16 D(10,3,6,14) -50.7066 estimate D2E/DX2 ! ! D17 D(11,3,6,2) -116.4103 estimate D2E/DX2 ! ! D18 D(11,3,6,14) 67.4224 estimate D2E/DX2 ! ! D19 D(12,3,6,2) 6.0227 estimate D2E/DX2 ! ! D20 D(12,3,6,14) -170.1445 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.414693 0.000000 3 C 4.717410 2.414683 0.000000 4 N 1.392819 1.294869 3.510080 0.000000 5 O 2.826959 1.225774 2.826887 2.202900 0.000000 6 N 3.510127 1.294860 1.392737 2.200571 2.202803 7 H 1.090727 3.116685 5.171478 2.015021 3.691288 8 H 1.089739 3.091794 5.477259 2.037475 3.425396 9 H 1.092913 2.639132 4.855572 2.094222 2.587941 10 H 5.171589 3.116780 1.090778 3.997683 3.691319 11 H 5.477370 3.091893 1.089810 4.194339 3.425403 12 H 4.855645 2.639192 1.092934 3.850560 2.587921 13 H 1.984769 1.906565 3.707267 0.936027 3.001155 14 H 3.707405 1.906680 1.984726 2.334583 3.001227 6 7 8 9 10 6 N 0.000000 7 H 3.997640 0.000000 8 H 4.194273 1.770887 0.000000 9 H 3.850508 1.760873 1.774329 0.000000 10 H 2.015080 5.417172 6.018595 5.366894 0.000000 11 H 2.037515 6.018599 6.107878 5.668171 1.770912 12 H 2.094179 5.366855 5.668140 4.744648 1.760925 13 H 2.334534 2.284368 2.404479 2.899276 4.059284 14 H 0.936174 4.059312 4.298478 4.274101 2.284366 11 12 13 14 11 H 0.000000 12 H 1.774336 0.000000 13 H 4.298456 4.274034 0.000000 14 H 2.404521 2.899317 2.078496 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358731 -0.122415 0.266037 2 6 0 -0.000019 0.152457 -0.171755 3 6 0 2.358679 -0.122452 0.266040 4 7 0 -1.100285 -0.530255 -0.169767 5 8 0 0.000029 1.378102 -0.153956 6 7 0 1.100286 -0.530176 -0.169764 7 1 0 -2.708563 -0.847377 1.002062 8 1 0 -3.053908 -0.115581 -0.573137 9 1 0 -2.372308 0.861393 0.741848 10 1 0 2.708608 -0.847443 1.002066 11 1 0 3.053970 -0.115591 -0.573132 12 1 0 2.372340 0.861378 0.741851 13 1 0 -1.039221 -1.422020 -0.447565 14 1 0 1.039275 -1.422099 -0.447564 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4912840 2.2772131 1.9408484 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.2677525365 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -303.830763655 A.U. after 14 cycles Convg = 0.4935D-08 -V/T = 2.0058 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.06412 -14.33281 -14.33280 -10.27473 -10.20844 Alpha occ. eigenvalues -- -10.20844 -1.04255 -0.93177 -0.92768 -0.74363 Alpha occ. eigenvalues -- -0.67709 -0.60136 -0.58497 -0.50752 -0.46735 Alpha occ. eigenvalues -- -0.45189 -0.43846 -0.40584 -0.38654 -0.37647 Alpha occ. eigenvalues -- -0.36208 -0.23887 -0.23262 -0.21822 Alpha virt. eigenvalues -- 0.06442 0.09245 0.11676 0.13033 0.16496 Alpha virt. eigenvalues -- 0.16693 0.17291 0.17702 0.18155 0.21212 Alpha virt. eigenvalues -- 0.25169 0.33293 0.37947 0.49470 0.49573 Alpha virt. eigenvalues -- 0.52579 0.55509 0.57276 0.58435 0.58868 Alpha virt. eigenvalues -- 0.65575 0.70318 0.71876 0.73875 0.76115 Alpha virt. eigenvalues -- 0.78231 0.81746 0.81951 0.87939 0.88223 Alpha virt. eigenvalues -- 0.88582 0.90403 0.91650 0.93396 0.96206 Alpha virt. eigenvalues -- 0.97667 1.01588 1.06724 1.10204 1.12457 Alpha virt. eigenvalues -- 1.18224 1.25942 1.34053 1.35965 1.40854 Alpha virt. eigenvalues -- 1.47600 1.49665 1.58504 1.61176 1.69959 Alpha virt. eigenvalues -- 1.83950 1.85250 1.87751 1.88226 1.96194 Alpha virt. eigenvalues -- 1.99931 2.04257 2.08135 2.11641 2.17840 Alpha virt. eigenvalues -- 2.21488 2.29320 2.29392 2.32283 2.32780 Alpha virt. eigenvalues -- 2.37568 2.40670 2.56191 2.58332 2.68996 Alpha virt. eigenvalues -- 2.75034 2.78784 2.81688 2.98217 3.27880 Alpha virt. eigenvalues -- 3.31604 3.98754 4.07067 4.20681 4.26028 Alpha virt. eigenvalues -- 4.26178 4.48704 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.304636 2 C 0.705532 3 C -0.304646 4 N -0.558526 5 O -0.560333 6 N -0.558492 7 H 0.142096 8 H 0.148788 9 H 0.198230 10 H 0.142076 11 H 0.148759 12 H 0.198222 13 H 0.301465 14 H 0.301465 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184478 2 C 0.705532 3 C 0.184411 4 N -0.257061 5 O -0.560333 6 N -0.257027 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 658.4703 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -4.4507 Z= 0.1988 Tot= 4.4552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.102345630 RMS 0.028201534 Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.01787 0.01788 0.02316 0.02317 0.03082 Eigenvalues --- 0.03083 0.03084 0.07553 0.07553 0.08199 Eigenvalues --- 0.08200 0.15983 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22006 Eigenvalues --- 0.22006 0.24996 0.25000 0.34476 0.34478 Eigenvalues --- 0.34723 0.34729 0.34835 0.34843 0.46832 Eigenvalues --- 0.46846 0.60931 0.60967 0.68639 0.68641 Eigenvalues --- 0.928701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=7.740D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.728D-01. Angle between NR and scaled steps= 39.06 degrees. Angle between quadratic step and forces= 20.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09199914 RMS(Int)= 0.00200390 Iteration 2 RMS(Cart)= 0.00278879 RMS(Int)= 0.00029896 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00029894 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63205 0.04540 0.00000 0.07080 0.07080 2.70285 R2 2.06118 0.00622 0.00000 0.01196 0.01196 2.07313 R3 2.05931 0.00731 0.00000 0.01403 0.01403 2.07333 R4 2.06531 -0.00215 0.00000 -0.00415 -0.00415 2.06116 R5 2.44695 0.10233 0.00000 0.11909 0.11909 2.56604 R6 2.31638 0.02888 0.00000 0.02622 0.02622 2.34260 R7 2.44693 0.10235 0.00000 0.11911 0.11911 2.56604 R8 2.63189 0.04545 0.00000 0.07088 0.07088 2.70277 R9 2.06127 0.00619 0.00000 0.01190 0.01190 2.07317 R10 2.05944 0.00727 0.00000 0.01395 0.01395 2.07339 R11 2.06535 -0.00216 0.00000 -0.00417 -0.00417 2.06117 R12 1.76883 0.08503 0.00000 0.10867 0.10867 1.87750 R13 1.76911 0.08483 0.00000 0.10846 0.10846 1.87757 A1 1.88211 0.01023 0.00000 0.03208 0.03177 1.91388 A2 1.91481 0.01286 0.00000 0.03885 0.03858 1.95339 A3 1.99438 -0.01707 0.00000 -0.05292 -0.05254 1.94184 A4 1.89569 -0.00633 0.00000 -0.01552 -0.01643 1.87926 A5 1.87606 0.00180 0.00000 0.00477 0.00512 1.88118 A6 1.89831 -0.00147 0.00000 -0.00686 -0.00650 1.89181 A7 2.12610 -0.00025 0.00000 -0.00058 -0.00058 2.12552 A8 2.03095 0.00046 0.00000 0.00108 0.00108 2.03203 A9 2.12595 -0.00020 0.00000 -0.00048 -0.00048 2.12548 A10 1.88224 0.01022 0.00000 0.03202 0.03172 1.91396 A11 1.91489 0.01285 0.00000 0.03882 0.03855 1.95344 A12 1.99440 -0.01706 0.00000 -0.05290 -0.05253 1.94187 A13 1.89557 -0.00632 0.00000 -0.01548 -0.01639 1.87918 A14 1.87605 0.00181 0.00000 0.00478 0.00513 1.88117 A15 1.89820 -0.00147 0.00000 -0.00683 -0.00647 1.89173 A16 2.23170 -0.01517 0.00000 -0.03858 -0.03858 2.19312 A17 2.01615 0.00362 0.00000 0.00742 0.00742 2.02357 A18 2.03356 0.01159 0.00000 0.03139 0.03139 2.06495 A19 2.23182 -0.01519 0.00000 -0.03862 -0.03862 2.19320 A20 2.03357 0.01158 0.00000 0.03138 0.03138 2.06495 A21 2.01601 0.00364 0.00000 0.00748 0.00748 2.02349 D1 -2.18972 0.00176 0.00000 0.00636 0.00687 -2.18285 D2 0.88509 0.00293 0.00000 0.01224 0.01274 0.89783 D3 2.03171 -0.00372 0.00000 -0.01520 -0.01570 2.01601 D4 -1.17667 -0.00255 0.00000 -0.00932 -0.00983 -1.18650 D5 -0.10522 0.00054 0.00000 0.00179 0.00180 -0.10342 D6 2.96959 0.00171 0.00000 0.00767 0.00767 2.97726 D7 -0.38820 0.00719 0.00000 0.03562 0.03562 -0.35257 D8 2.82075 0.00628 0.00000 0.03050 0.03049 2.85124 D9 2.73288 0.00753 0.00000 0.03733 0.03734 2.77021 D10 -0.34136 0.00663 0.00000 0.03221 0.03220 -0.30916 D11 -2.73281 -0.00753 0.00000 -0.03733 -0.03734 -2.77015 D12 0.34131 -0.00663 0.00000 -0.03221 -0.03220 0.30910 D13 0.38826 -0.00719 0.00000 -0.03562 -0.03563 0.35264 D14 -2.82080 -0.00628 0.00000 -0.03050 -0.03049 -2.85129 D15 2.18970 -0.00176 0.00000 -0.00637 -0.00688 2.18282 D16 -0.88500 -0.00293 0.00000 -0.01225 -0.01275 -0.89774 D17 -2.03174 0.00372 0.00000 0.01519 0.01569 -2.01605 D18 1.17674 0.00255 0.00000 0.00931 0.00982 1.18657 D19 0.10512 -0.00054 0.00000 -0.00178 -0.00179 0.10333 D20 -2.96958 -0.00171 0.00000 -0.00766 -0.00765 -2.97724 Item Value Threshold Converged? Maximum Force 0.102346 0.000450 NO RMS Force 0.028202 0.000300 NO Maximum Displacement 0.263004 0.001800 NO RMS Displacement 0.092572 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.480699 0.000000 3 C 4.866724 2.480714 0.000000 4 N 1.430287 1.357889 3.644201 0.000000 5 O 2.872978 1.239648 2.873006 2.270200 0.000000 6 N 3.644223 1.357891 1.430243 2.308457 2.270175 7 H 1.097054 3.210469 5.372581 2.074831 3.744947 8 H 1.097162 3.185124 5.647080 2.102662 3.492938 9 H 1.090717 2.621040 4.913367 2.089659 2.544276 10 H 5.372635 3.210530 1.097074 4.174422 3.745018 11 H 5.647143 3.185201 1.097192 4.356249 3.493017 12 H 4.913439 2.621121 1.090726 3.905609 2.544368 13 H 2.067878 2.027487 3.890639 0.993531 3.130852 14 H 3.890693 2.027517 2.067816 2.477709 3.130872 6 7 8 9 10 6 N 0.000000 7 H 4.174407 0.000000 8 H 4.356202 1.771477 0.000000 9 H 3.905544 1.767515 1.774431 0.000000 10 H 2.074862 5.683775 6.243064 5.470757 0.000000 11 H 2.102681 6.243075 6.305283 5.734519 1.771466 12 H 2.089653 5.470774 5.734532 4.716079 1.767536 13 H 2.477704 2.388615 2.515113 2.955113 4.288366 14 H 0.993569 4.288377 4.516364 4.388355 2.388577 11 12 13 14 11 H 0.000000 12 H 1.774411 0.000000 13 H 4.516373 4.388377 0.000000 14 H 2.515114 2.955105 2.231746 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433368 -0.085503 0.257387 2 6 0 -0.000013 0.141352 -0.168273 3 6 0 2.433356 -0.085513 0.257390 4 7 0 -1.154221 -0.573854 -0.156154 5 8 0 -0.000020 1.381000 -0.169447 6 7 0 1.154236 -0.573792 -0.156169 7 1 0 -2.841868 -0.737124 1.039721 8 1 0 -3.152614 -0.068331 -0.570957 9 1 0 -2.358009 0.921885 0.668672 10 1 0 2.841907 -0.737148 1.039712 11 1 0 3.152669 -0.068321 -0.570937 12 1 0 2.358070 0.921892 0.668671 13 1 0 -1.115847 -1.534680 -0.406044 14 1 0 1.115899 -1.534667 -0.406026 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2331759 2.1364941 1.8238663 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 248.0088985603 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.865711446 A.U. after 13 cycles Convg = 0.2956D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019977231 RMS 0.006920582 Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.47D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.01787 0.01788 0.02324 0.02324 0.03082 Eigenvalues --- 0.03083 0.03091 0.07699 0.07703 0.07962 Eigenvalues --- 0.07979 0.15848 0.15984 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16504 0.21391 Eigenvalues --- 0.22005 0.24973 0.24997 0.34477 0.34482 Eigenvalues --- 0.34725 0.34748 0.34838 0.34885 0.46838 Eigenvalues --- 0.47068 0.60948 0.61835 0.67836 0.68640 Eigenvalues --- 0.956491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.31794 -0.31794 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.769 Iteration 1 RMS(Cart)= 0.11122615 RMS(Int)= 0.00430005 Iteration 2 RMS(Cart)= 0.00899594 RMS(Int)= 0.00016365 Iteration 3 RMS(Cart)= 0.00003170 RMS(Int)= 0.00016254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016254 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70285 0.01098 0.01730 0.00153 0.01884 2.72169 R2 2.07313 0.00111 0.00292 -0.00090 0.00202 2.07515 R3 2.07333 0.00146 0.00343 -0.00059 0.00284 2.07618 R4 2.06116 -0.00016 -0.00101 0.00096 -0.00005 2.06111 R5 2.56604 0.01998 0.02911 -0.00449 0.02462 2.59065 R6 2.34260 -0.00940 0.00641 -0.01731 -0.01090 2.33169 R7 2.56604 0.01998 0.02911 -0.00450 0.02462 2.59066 R8 2.70277 0.01101 0.01732 0.00155 0.01888 2.72164 R9 2.07317 0.00109 0.00291 -0.00092 0.00199 2.07516 R10 2.07339 0.00145 0.00341 -0.00060 0.00280 2.07620 R11 2.06117 -0.00017 -0.00102 0.00096 -0.00006 2.06111 R12 1.87750 0.01607 0.02656 -0.00514 0.02142 1.89892 R13 1.87757 0.01603 0.02651 -0.00513 0.02138 1.89895 A1 1.91388 0.00283 0.00777 0.00758 0.01517 1.92905 A2 1.95339 0.00306 0.00943 0.00038 0.00947 1.96286 A3 1.94184 -0.00896 -0.01284 -0.03614 -0.04897 1.89287 A4 1.87926 -0.00042 -0.00402 0.01522 0.01071 1.88997 A5 1.88118 0.00281 0.00125 0.01533 0.01678 1.89795 A6 1.89181 0.00092 -0.00159 -0.00021 -0.00196 1.88985 A7 2.12552 0.00317 -0.00014 0.01304 0.01290 2.13842 A8 2.03203 -0.00635 0.00027 -0.02616 -0.02590 2.00613 A9 2.12548 0.00318 -0.00012 0.01304 0.01292 2.13840 A10 1.91396 0.00283 0.00775 0.00754 0.01512 1.92907 A11 1.95344 0.00305 0.00942 0.00036 0.00944 1.96288 A12 1.94187 -0.00896 -0.01284 -0.03615 -0.04898 1.89289 A13 1.87918 -0.00041 -0.00401 0.01526 0.01076 1.88994 A14 1.88117 0.00281 0.00125 0.01533 0.01677 1.89795 A15 1.89173 0.00093 -0.00158 -0.00017 -0.00192 1.88981 A16 2.19312 -0.01119 -0.00943 -0.03516 -0.04470 2.14843 A17 2.02357 0.00558 0.00181 0.02388 0.02558 2.04915 A18 2.06495 0.00564 0.00767 0.01266 0.02023 2.08518 A19 2.19320 -0.01120 -0.00944 -0.03520 -0.04474 2.14846 A20 2.06495 0.00564 0.00767 0.01266 0.02022 2.08517 A21 2.02349 0.00559 0.00183 0.02392 0.02564 2.04912 D1 -2.18285 0.00089 0.00168 -0.00029 0.00165 -2.18119 D2 0.89783 0.00177 0.00311 0.02760 0.03099 0.92883 D3 2.01601 -0.00242 -0.00384 -0.02462 -0.02859 1.98742 D4 -1.18650 -0.00154 -0.00240 0.00328 0.00075 -1.18575 D5 -0.10342 0.00060 0.00044 0.00102 0.00130 -0.10212 D6 2.97726 0.00149 0.00187 0.02891 0.03065 3.00790 D7 -0.35257 0.00611 0.00871 0.14813 0.15683 -0.19574 D8 2.85124 0.00523 0.00745 0.11934 0.12680 2.97805 D9 2.77021 0.00606 0.00912 0.14370 0.15282 2.92303 D10 -0.30916 0.00518 0.00787 0.11491 0.12279 -0.18636 D11 -2.77015 -0.00606 -0.00912 -0.14369 -0.15281 -2.92296 D12 0.30910 -0.00518 -0.00787 -0.11491 -0.12279 0.18631 D13 0.35264 -0.00611 -0.00871 -0.14812 -0.15682 0.19582 D14 -2.85129 -0.00523 -0.00745 -0.11934 -0.12680 -2.97810 D15 2.18282 -0.00089 -0.00168 0.00026 -0.00168 2.18114 D16 -0.89774 -0.00177 -0.00312 -0.02761 -0.03101 -0.92875 D17 -2.01605 0.00242 0.00383 0.02460 0.02857 -1.98748 D18 1.18657 0.00154 0.00240 -0.00327 -0.00075 1.18581 D19 0.10333 -0.00060 -0.00044 -0.00101 -0.00129 0.10204 D20 -2.97724 -0.00148 -0.00187 -0.02888 -0.03061 -3.00785 Item Value Threshold Converged? Maximum Force 0.019977 0.000450 NO RMS Force 0.006921 0.000300 NO Maximum Displacement 0.503984 0.001800 NO RMS Displacement 0.114048 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471846 0.000000 3 C 4.904562 2.471849 0.000000 4 N 1.440256 1.370915 3.662258 0.000000 5 O 2.834083 1.233877 2.834097 2.284885 0.000000 6 N 3.662275 1.370917 1.440232 2.311704 2.284876 7 H 1.098121 3.217996 5.488464 2.095072 3.681202 8 H 1.098666 3.177826 5.632221 2.119112 3.485072 9 H 1.090690 2.539066 4.892334 2.063590 2.404229 10 H 5.488463 3.218000 1.098127 4.244883 3.681220 11 H 5.632262 3.177868 1.098677 4.344383 3.485119 12 H 4.892373 2.539107 1.090693 3.870314 2.404282 13 H 2.101547 2.060267 3.912608 1.004865 3.168272 14 H 3.912631 2.060278 2.101523 2.478635 3.168281 6 7 8 9 10 6 N 0.000000 7 H 4.244913 0.000000 8 H 4.344351 1.780470 0.000000 9 H 3.870285 1.779116 1.774373 0.000000 10 H 2.095073 5.896011 6.312959 5.523453 0.000000 11 H 2.119112 6.312997 6.221771 5.657084 1.780463 12 H 2.063591 5.523490 5.657086 4.637623 1.779118 13 H 2.478641 2.447255 2.557494 2.957934 4.368390 14 H 1.004883 4.368417 4.512000 4.364473 2.447223 11 12 13 14 11 H 0.000000 12 H 1.774363 0.000000 13 H 4.512018 4.364491 0.000000 14 H 2.557506 2.957938 2.220818 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452285 -0.038996 0.157689 2 6 0 -0.000005 0.121480 -0.108005 3 6 0 2.452277 -0.039000 0.157698 4 7 0 -1.155846 -0.615479 -0.089796 5 8 0 -0.000010 1.355339 -0.114720 6 7 0 1.155858 -0.615449 -0.089830 7 1 0 -2.948013 -0.550615 0.993374 8 1 0 -3.110866 -0.094488 -0.719956 9 1 0 -2.318796 1.011389 0.419370 10 1 0 2.947998 -0.550632 0.993388 11 1 0 3.110905 -0.094483 -0.719924 12 1 0 2.318828 1.011393 0.419380 13 1 0 -1.110400 -1.609841 -0.227395 14 1 0 1.110419 -1.609836 -0.227385 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5886227 2.1347443 1.8039590 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.6111180938 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.874447678 A.U. after 12 cycles Convg = 0.5062D-08 -V/T = 2.0093 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007536037 RMS 0.002703107 Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.01766 0.01787 0.01926 0.02319 0.02379 Eigenvalues --- 0.03083 0.03108 0.07726 0.07840 0.08093 Eigenvalues --- 0.08100 0.15819 0.15995 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.16768 0.21599 Eigenvalues --- 0.22001 0.24995 0.25302 0.34477 0.34481 Eigenvalues --- 0.34726 0.34762 0.34839 0.34925 0.46749 Eigenvalues --- 0.46839 0.60948 0.62788 0.67616 0.68640 Eigenvalues --- 0.956261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 2.06281 -1.14046 0.07766 Cosine: 0.980 > 0.840 Length: 1.056 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.15806007 RMS(Int)= 0.01068647 Iteration 2 RMS(Cart)= 0.02693076 RMS(Int)= 0.00034189 Iteration 3 RMS(Cart)= 0.00044128 RMS(Int)= 0.00026478 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00026478 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.72169 0.00479 0.01452 0.00323 0.01775 2.73944 R2 2.07515 -0.00031 0.00122 -0.00392 -0.00270 2.07245 R3 2.07618 0.00011 0.00193 -0.00227 -0.00033 2.07584 R4 2.06111 0.00007 0.00027 0.00045 0.00072 2.06182 R5 2.59065 0.00754 0.01691 0.00249 0.01940 2.61006 R6 2.33169 -0.00564 -0.01363 0.00045 -0.01317 2.31852 R7 2.59066 0.00754 0.01691 0.00249 0.01940 2.61006 R8 2.72164 0.00480 0.01456 0.00324 0.01780 2.73944 R9 2.07516 -0.00031 0.00119 -0.00391 -0.00271 2.07245 R10 2.07620 0.00011 0.00190 -0.00226 -0.00036 2.07584 R11 2.06111 0.00007 0.00026 0.00045 0.00071 2.06182 R12 1.89892 0.00432 0.01432 -0.00330 0.01103 1.90995 R13 1.89895 0.00430 0.01430 -0.00332 0.01099 1.90994 A1 1.92905 0.00105 0.01365 -0.00261 0.01101 1.94005 A2 1.96286 0.00016 0.00707 -0.01273 -0.00600 1.95686 A3 1.89287 -0.00264 -0.04796 0.02056 -0.02763 1.86524 A4 1.88997 0.00002 0.01266 -0.00482 0.00768 1.89765 A5 1.89795 0.00085 0.01744 -0.00539 0.01216 1.91011 A6 1.88985 0.00059 -0.00158 0.00516 0.00303 1.89288 A7 2.13842 0.00058 0.01375 -0.00847 0.00500 2.14342 A8 2.00613 -0.00115 -0.02761 0.01793 -0.00997 1.99616 A9 2.13840 0.00058 0.01377 -0.00847 0.00502 2.14342 A10 1.92907 0.00104 0.01360 -0.00257 0.01099 1.94006 A11 1.96288 0.00016 0.00704 -0.01272 -0.00603 1.95685 A12 1.89289 -0.00264 -0.04797 0.02054 -0.02767 1.86523 A13 1.88994 0.00002 0.01271 -0.00483 0.00772 1.89766 A14 1.89795 0.00085 0.01743 -0.00538 0.01216 1.91011 A15 1.88981 0.00059 -0.00153 0.00516 0.00307 1.89288 A16 2.14843 -0.00398 -0.04451 0.01174 -0.03330 2.11512 A17 2.04915 0.00244 0.02661 -0.00155 0.02452 2.07367 A18 2.08518 0.00156 0.01906 -0.00955 0.00898 2.09415 A19 2.14846 -0.00399 -0.04455 0.01175 -0.03334 2.11512 A20 2.08517 0.00156 0.01905 -0.00953 0.00898 2.09415 A21 2.04912 0.00244 0.02667 -0.00157 0.02456 2.07368 D1 -2.18119 0.00007 0.00122 -0.01212 -0.01090 -2.19209 D2 0.92883 0.00074 0.03195 0.01178 0.04394 0.97277 D3 1.98742 -0.00081 -0.02916 0.00465 -0.02445 1.96297 D4 -1.18575 -0.00014 0.00157 0.02856 0.03039 -1.15536 D5 -0.10212 0.00010 0.00124 -0.00760 -0.00673 -0.10885 D6 3.00790 0.00078 0.03198 0.01630 0.04811 3.05601 D7 -0.19574 0.00339 0.16391 0.03683 0.20059 0.00485 D8 2.97805 0.00269 0.13240 0.01231 0.14487 3.12291 D9 2.92303 0.00406 0.15952 0.08460 0.24396 -3.11619 D10 -0.18636 0.00336 0.12800 0.06007 0.18823 0.00186 D11 -2.92296 -0.00406 -0.15950 -0.08460 -0.24395 3.11628 D12 0.18631 -0.00336 -0.12801 -0.06009 -0.18825 -0.00194 D13 0.19582 -0.00339 -0.16390 -0.03684 -0.20058 -0.00476 D14 -2.97810 -0.00269 -0.13240 -0.01233 -0.14488 -3.12298 D15 2.18114 -0.00007 -0.00125 0.01212 0.01087 2.19201 D16 -0.92875 -0.00074 -0.03196 -0.01177 -0.04394 -0.97269 D17 -1.98748 0.00081 0.02915 -0.00464 0.02444 -1.96304 D18 1.18581 0.00014 -0.00156 -0.02854 -0.03037 1.15545 D19 0.10204 -0.00010 -0.00123 0.00759 0.00673 0.10877 D20 -3.00785 -0.00078 -0.03194 -0.01630 -0.04808 -3.05593 Item Value Threshold Converged? Maximum Force 0.007536 0.000450 NO RMS Force 0.002703 0.000300 NO Maximum Displacement 0.714851 0.001800 NO RMS Displacement 0.176735 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.466339 0.000000 3 C 4.927060 2.466336 0.000000 4 N 1.449650 1.381183 3.679681 0.000000 5 O 2.804453 1.226907 2.804449 2.291143 0.000000 6 N 3.679683 1.381184 1.449650 2.321582 2.291145 7 H 1.096692 3.225873 5.627483 2.109936 3.614858 8 H 1.098490 3.162204 5.540624 2.123062 3.493402 9 H 1.091069 2.488259 4.878666 2.051813 2.311436 10 H 5.627459 3.225849 1.096691 4.336684 3.614833 11 H 5.540649 3.162222 1.098486 4.289973 3.493413 12 H 4.878648 2.488238 1.091068 3.855367 2.311415 13 H 2.129617 2.079558 3.934779 1.010700 3.184805 14 H 3.934776 2.079555 2.129620 2.485904 3.184802 6 7 8 9 10 6 N 0.000000 7 H 4.336717 0.000000 8 H 4.289937 1.784093 0.000000 9 H 3.855388 1.785973 1.776480 0.000000 10 H 2.109939 6.183342 6.339908 5.618340 0.000000 11 H 2.123058 6.339951 5.985715 5.534009 1.784094 12 H 2.051805 5.618346 5.533970 4.589119 1.785968 13 H 2.485906 2.500267 2.572296 2.965586 4.470986 14 H 1.010697 4.470999 4.462739 4.357875 2.500255 11 12 13 14 11 H 0.000000 12 H 1.776480 0.000000 13 H 4.462765 4.357862 0.000000 14 H 2.572326 2.965578 2.221852 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.463530 -0.006154 0.015411 2 6 0 -0.000001 0.106862 -0.017296 3 6 0 -2.463530 -0.006155 0.015400 4 7 0 1.160791 -0.641576 -0.008973 5 8 0 -0.000002 1.333746 -0.009789 6 7 0 -1.160791 -0.641580 -0.008928 7 1 0 3.091687 -0.359242 -0.811319 8 1 0 2.992841 -0.183999 0.961393 9 1 0 2.294569 1.066644 -0.089410 10 1 0 -3.091655 -0.359237 -0.811355 11 1 0 -2.992874 -0.183989 0.961361 12 1 0 -2.294550 1.066639 -0.089426 13 1 0 1.110928 -1.651000 0.000651 14 1 0 -1.110923 -1.651001 0.000632 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8327984 2.1321144 1.7921778 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.3709351191 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.877589836 A.U. after 14 cycles Convg = 0.5618D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002176946 RMS 0.000802989 Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.55D-01 RLast= 5.76D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01712 0.01787 0.01872 0.02313 0.02377 Eigenvalues --- 0.03083 0.03237 0.07721 0.07849 0.08248 Eigenvalues --- 0.08260 0.15788 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16153 0.16790 0.22001 Eigenvalues --- 0.22568 0.24996 0.25278 0.34477 0.34485 Eigenvalues --- 0.34726 0.34763 0.34839 0.34924 0.46742 Eigenvalues --- 0.46839 0.60948 0.63136 0.68076 0.68640 Eigenvalues --- 0.957691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.84406 0.27629 -0.13659 0.01623 Cosine: 0.961 > 0.710 Length: 0.943 GDIIS step was calculated using 4 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01644833 RMS(Int)= 0.00012634 Iteration 2 RMS(Cart)= 0.00023304 RMS(Int)= 0.00005485 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005485 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73944 -0.00023 -0.00165 0.00120 -0.00045 2.73899 R2 2.07245 0.00007 0.00047 -0.00024 0.00023 2.07268 R3 2.07584 -0.00006 0.00017 -0.00027 -0.00010 2.07574 R4 2.06182 -0.00026 -0.00005 -0.00061 -0.00066 2.06116 R5 2.61006 -0.00069 -0.00200 0.00101 -0.00099 2.60907 R6 2.31852 0.00210 0.00032 0.00174 0.00205 2.32057 R7 2.61006 -0.00070 -0.00200 0.00101 -0.00099 2.60907 R8 2.73944 -0.00023 -0.00165 0.00120 -0.00045 2.73899 R9 2.07245 0.00007 0.00047 -0.00024 0.00023 2.07268 R10 2.07584 -0.00006 0.00017 -0.00027 -0.00010 2.07574 R11 2.06182 -0.00026 -0.00005 -0.00060 -0.00065 2.06116 R12 1.90995 -0.00158 -0.00091 -0.00131 -0.00222 1.90773 R13 1.90994 -0.00158 -0.00090 -0.00132 -0.00222 1.90772 A1 1.94005 0.00056 -0.00041 0.00296 0.00254 1.94260 A2 1.95686 -0.00078 0.00145 -0.00480 -0.00339 1.95347 A3 1.86524 0.00070 -0.00073 0.00461 0.00385 1.86908 A4 1.89765 -0.00007 0.00036 -0.00163 -0.00128 1.89637 A5 1.91011 -0.00075 0.00004 -0.00472 -0.00467 1.90544 A6 1.89288 0.00034 -0.00060 0.00362 0.00295 1.89583 A7 2.14342 0.00035 0.00078 0.00046 0.00102 2.14444 A8 1.99616 -0.00066 -0.00158 -0.00027 -0.00207 1.99409 A9 2.14342 0.00035 0.00078 0.00046 0.00102 2.14444 A10 1.94006 0.00056 -0.00041 0.00296 0.00254 1.94260 A11 1.95685 -0.00078 0.00145 -0.00480 -0.00339 1.95346 A12 1.86523 0.00070 -0.00073 0.00461 0.00386 1.86908 A13 1.89766 -0.00007 0.00036 -0.00163 -0.00129 1.89637 A14 1.91011 -0.00075 0.00004 -0.00471 -0.00467 1.90544 A15 1.89288 0.00034 -0.00060 0.00362 0.00295 1.89583 A16 2.11512 0.00218 0.00044 0.00806 0.00851 2.12363 A17 2.07367 -0.00116 -0.00087 -0.00397 -0.00483 2.06884 A18 2.09415 -0.00102 0.00052 -0.00422 -0.00370 2.09046 A19 2.11512 0.00218 0.00044 0.00807 0.00851 2.12363 A20 2.09415 -0.00102 0.00052 -0.00422 -0.00370 2.09046 A21 2.07368 -0.00116 -0.00087 -0.00397 -0.00484 2.06885 D1 -2.19209 0.00001 0.00179 -0.00026 0.00153 -2.19056 D2 0.97277 0.00003 -0.00333 0.00591 0.00258 0.97535 D3 1.96297 0.00025 0.00063 0.00311 0.00376 1.96673 D4 -1.15536 0.00028 -0.00449 0.00928 0.00481 -1.15055 D5 -0.10885 -0.00016 0.00118 -0.00148 -0.00033 -0.10917 D6 3.05601 -0.00013 -0.00394 0.00469 0.00073 3.05674 D7 0.00485 0.00071 -0.01298 0.03303 0.02005 0.02490 D8 3.12291 0.00068 -0.00782 0.02680 0.01897 -3.14130 D9 -3.11619 -0.00083 -0.02026 -0.00184 -0.02209 -3.13828 D10 0.00186 -0.00085 -0.01510 -0.00807 -0.02317 -0.02131 D11 3.11628 0.00083 0.02026 0.00183 0.02209 3.13837 D12 -0.00194 0.00085 0.01510 0.00806 0.02316 0.02122 D13 -0.00476 -0.00071 0.01298 -0.03304 -0.02005 -0.02482 D14 -3.12298 -0.00068 0.00783 -0.02681 -0.01898 3.14122 D15 2.19201 -0.00001 -0.00178 0.00026 -0.00153 2.19048 D16 -0.97269 -0.00003 0.00333 -0.00590 -0.00258 -0.97527 D17 -1.96304 -0.00025 -0.00063 -0.00312 -0.00377 -1.96681 D18 1.15545 -0.00028 0.00448 -0.00928 -0.00482 1.15063 D19 0.10877 0.00016 -0.00118 0.00147 0.00032 0.10909 D20 -3.05593 0.00013 0.00394 -0.00469 -0.00073 -3.05665 Item Value Threshold Converged? Maximum Force 0.002177 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.043389 0.001800 NO RMS Displacement 0.016436 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471560 0.000000 3 C 4.936633 2.471561 0.000000 4 N 1.449412 1.380659 3.680978 0.000000 5 O 2.815572 1.227993 2.815573 2.292248 0.000000 6 N 3.680978 1.380659 1.449412 2.319152 2.292250 7 H 1.096813 3.230989 5.626607 2.111605 3.620906 8 H 1.098435 3.165814 5.557378 2.120453 3.511133 9 H 1.090721 2.501370 4.901266 2.054184 2.331064 10 H 5.626581 3.230966 1.096813 4.332006 3.620884 11 H 5.557407 3.165838 1.098434 4.294037 3.511157 12 H 4.901261 2.501365 1.090722 3.866018 2.331058 13 H 2.125541 2.075972 3.927972 1.009526 3.183334 14 H 3.927969 2.075970 2.125543 2.478903 3.183333 6 7 8 9 10 6 N 0.000000 7 H 4.332039 0.000000 8 H 4.294000 1.783327 0.000000 9 H 3.866025 1.782831 1.778039 0.000000 10 H 2.111608 6.169298 6.345750 5.631371 0.000000 11 H 2.120450 6.345797 6.011800 5.564813 1.783327 12 H 2.054184 5.631394 5.564779 4.625159 1.782830 13 H 2.478905 2.498741 2.563522 2.964554 4.458596 14 H 1.009524 4.458609 4.456342 4.360181 2.498723 11 12 13 14 11 H 0.000000 12 H 1.778039 0.000000 13 H 4.456363 4.360179 0.000000 14 H 2.563548 2.964552 2.210215 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.468316 -0.014067 0.005390 2 6 0 -0.000000 0.112494 0.002739 3 6 0 -2.468317 -0.014067 0.005380 4 7 0 1.159576 -0.636863 -0.005475 5 8 0 0.000000 1.340455 -0.006108 6 7 0 -1.159576 -0.636864 -0.005432 7 1 0 3.084665 -0.367344 -0.830258 8 1 0 3.005882 -0.205537 0.943965 9 1 0 2.312582 1.060917 -0.093750 10 1 0 -3.084633 -0.367338 -0.830296 11 1 0 -3.005918 -0.205541 0.943931 12 1 0 -2.312577 1.060917 -0.093752 13 1 0 1.105109 -1.644889 0.002174 14 1 0 -1.105106 -1.644889 0.002142 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8167259 2.1259624 1.7871285 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2057398212 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.877673278 A.U. after 10 cycles Convg = 0.6224D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000610773 RMS 0.000286991 Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.68D-01 RLast= 6.36D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01666 0.01787 0.01893 0.02314 0.02370 Eigenvalues --- 0.03083 0.05563 0.07727 0.07823 0.08086 Eigenvalues --- 0.08225 0.15752 0.15920 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16142 0.16775 0.20419 Eigenvalues --- 0.22001 0.24996 0.25328 0.34477 0.34491 Eigenvalues --- 0.34726 0.34761 0.34839 0.34924 0.46838 Eigenvalues --- 0.46952 0.60948 0.62252 0.67699 0.68640 Eigenvalues --- 0.955331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.78887 0.21113 Cosine: 0.969 > 0.500 Length: 1.032 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00447435 RMS(Int)= 0.00001476 Iteration 2 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73899 -0.00051 0.00010 -0.00109 -0.00100 2.73800 R2 2.07268 0.00005 -0.00005 0.00027 0.00022 2.07290 R3 2.07574 -0.00004 0.00002 -0.00009 -0.00006 2.07568 R4 2.06116 0.00004 0.00014 -0.00018 -0.00004 2.06113 R5 2.60907 -0.00059 0.00021 -0.00114 -0.00093 2.60814 R6 2.32057 0.00038 -0.00043 0.00122 0.00078 2.32136 R7 2.60907 -0.00059 0.00021 -0.00114 -0.00093 2.60814 R8 2.73899 -0.00051 0.00010 -0.00109 -0.00100 2.73800 R9 2.07268 0.00005 -0.00005 0.00027 0.00022 2.07290 R10 2.07574 -0.00004 0.00002 -0.00008 -0.00006 2.07568 R11 2.06116 0.00004 0.00014 -0.00018 -0.00004 2.06113 R12 1.90773 -0.00044 0.00047 -0.00137 -0.00090 1.90683 R13 1.90772 -0.00043 0.00047 -0.00136 -0.00089 1.90683 A1 1.94260 -0.00018 -0.00054 -0.00020 -0.00073 1.94186 A2 1.95347 0.00007 0.00072 -0.00027 0.00044 1.95391 A3 1.86908 0.00013 -0.00081 0.00197 0.00115 1.87024 A4 1.89637 0.00003 0.00027 -0.00053 -0.00026 1.89610 A5 1.90544 -0.00017 0.00099 -0.00331 -0.00232 1.90312 A6 1.89583 0.00012 -0.00062 0.00234 0.00171 1.89754 A7 2.14444 -0.00000 -0.00022 0.00042 0.00022 2.14466 A8 1.99409 0.00002 0.00044 -0.00070 -0.00025 1.99385 A9 2.14444 -0.00000 -0.00022 0.00042 0.00022 2.14466 A10 1.94260 -0.00018 -0.00054 -0.00020 -0.00073 1.94187 A11 1.95346 0.00007 0.00072 -0.00027 0.00044 1.95391 A12 1.86908 0.00013 -0.00081 0.00197 0.00116 1.87024 A13 1.89637 0.00003 0.00027 -0.00054 -0.00027 1.89610 A14 1.90544 -0.00017 0.00099 -0.00331 -0.00232 1.90312 A15 1.89583 0.00012 -0.00062 0.00233 0.00171 1.89754 A16 2.12363 0.00032 -0.00180 0.00439 0.00259 2.12622 A17 2.06884 -0.00026 0.00102 -0.00307 -0.00205 2.06679 A18 2.09046 -0.00006 0.00078 -0.00141 -0.00063 2.08983 A19 2.12363 0.00032 -0.00180 0.00439 0.00259 2.12622 A20 2.09046 -0.00006 0.00078 -0.00141 -0.00063 2.08983 A21 2.06885 -0.00026 0.00102 -0.00307 -0.00205 2.06680 D1 -2.19056 0.00005 -0.00032 0.00150 0.00117 -2.18939 D2 0.97535 0.00019 -0.00055 0.00597 0.00543 0.98078 D3 1.96673 0.00009 -0.00079 0.00252 0.00173 1.96845 D4 -1.15055 0.00023 -0.00102 0.00700 0.00598 -1.14457 D5 -0.10917 -0.00018 0.00007 -0.00142 -0.00135 -0.11052 D6 3.05674 -0.00004 -0.00015 0.00306 0.00290 3.05964 D7 0.02490 -0.00047 -0.00423 -0.00466 -0.00889 0.01601 D8 -3.14130 -0.00061 -0.00401 -0.00922 -0.01322 3.12866 D9 -3.13828 0.00049 0.00466 0.00253 0.00719 -3.13109 D10 -0.02131 0.00035 0.00489 -0.00202 0.00287 -0.01844 D11 3.13837 -0.00049 -0.00466 -0.00253 -0.00720 3.13117 D12 0.02122 -0.00035 -0.00489 0.00201 -0.00288 0.01834 D13 -0.02482 0.00047 0.00423 0.00466 0.00889 -0.01593 D14 3.14122 0.00061 0.00401 0.00920 0.01321 -3.12875 D15 2.19048 -0.00005 0.00032 -0.00150 -0.00118 2.18930 D16 -0.97527 -0.00019 0.00054 -0.00597 -0.00543 -0.98069 D17 -1.96681 -0.00009 0.00080 -0.00253 -0.00173 -1.96854 D18 1.15063 -0.00023 0.00102 -0.00700 -0.00598 1.14465 D19 0.10909 0.00018 -0.00007 0.00141 0.00134 0.11044 D20 -3.05665 0.00004 0.00015 -0.00306 -0.00290 -3.05956 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.016030 0.001800 NO RMS Displacement 0.004477 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.472451 0.000000 3 C 4.937972 2.472452 0.000000 4 N 1.448885 1.380166 3.680514 0.000000 5 O 2.818170 1.228408 2.818172 2.292305 0.000000 6 N 3.680513 1.380167 1.448885 2.318141 2.292305 7 H 1.096929 3.230818 5.629096 2.110719 3.624766 8 H 1.098401 3.167375 5.555933 2.120274 3.512504 9 H 1.090702 2.504777 4.907254 2.054565 2.336849 10 H 5.629069 3.230794 1.096930 4.331911 3.624742 11 H 5.555964 3.167404 1.098400 4.291928 3.512535 12 H 4.907251 2.504776 1.090702 3.868810 2.336848 13 H 2.123442 2.074769 3.925616 1.009051 3.182710 14 H 3.925615 2.074769 2.123443 2.477073 3.182710 6 7 8 9 10 6 N 0.000000 7 H 4.331943 0.000000 8 H 4.291889 1.783225 0.000000 9 H 3.868812 1.781437 1.779088 0.000000 10 H 2.110721 6.173246 6.345224 5.638381 0.000000 11 H 2.120271 6.345273 6.006935 5.568875 1.783224 12 H 2.054566 5.638411 5.568838 4.635810 1.781437 13 H 2.477074 2.497475 2.559698 2.963702 4.457108 14 H 1.009051 4.457120 4.451227 4.360952 2.497453 11 12 13 14 11 H 0.000000 12 H 1.779088 0.000000 13 H 4.451243 4.360953 0.000000 14 H 2.559723 2.963702 2.207678 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.468985 -0.016368 0.008195 2 6 0 0.000000 0.113905 -0.004209 3 6 0 -2.468986 -0.016367 0.008185 4 7 0 1.159071 -0.635367 -0.006997 5 8 0 0.000001 1.342313 -0.005353 6 7 0 -1.159071 -0.635366 -0.006955 7 1 0 3.086640 -0.371943 -0.825665 8 1 0 3.003448 -0.209381 0.948184 9 1 0 2.317906 1.058959 -0.094169 10 1 0 -3.086606 -0.371932 -0.825706 11 1 0 -3.003487 -0.209394 0.948149 12 1 0 -2.317904 1.058961 -0.094159 13 1 0 1.103839 -1.642828 0.005438 14 1 0 -1.103838 -1.642829 0.005395 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8126389 2.1251758 1.7864672 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.1985899813 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -303.877697763 A.U. after 9 cycles Convg = 0.2648D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000292469 RMS 0.000107293 Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 2.89D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01415 0.01787 0.01837 0.02183 0.02315 Eigenvalues --- 0.03083 0.05917 0.07728 0.07854 0.08084 Eigenvalues --- 0.08219 0.15707 0.15911 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16159 0.16774 0.22001 Eigenvalues --- 0.22761 0.25000 0.25764 0.34477 0.34533 Eigenvalues --- 0.34725 0.34741 0.34839 0.34931 0.46108 Eigenvalues --- 0.46839 0.60948 0.62721 0.66399 0.68640 Eigenvalues --- 0.963101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 0.95746 0.02917 0.02918 -0.03383 0.01560 DIIS coeff's: 0.00242 Cosine: 0.937 > 0.500 Length: 0.977 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00218948 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73800 -0.00025 -0.00018 -0.00045 -0.00063 2.73736 R2 2.07290 0.00004 -0.00012 0.00028 0.00016 2.07306 R3 2.07568 -0.00006 -0.00009 -0.00009 -0.00017 2.07550 R4 2.06113 0.00007 0.00003 0.00012 0.00016 2.06128 R5 2.60814 -0.00029 -0.00037 -0.00016 -0.00054 2.60760 R6 2.32136 -0.00018 -0.00014 0.00016 0.00002 2.32138 R7 2.60814 -0.00029 -0.00037 -0.00017 -0.00054 2.60760 R8 2.73800 -0.00025 -0.00018 -0.00045 -0.00063 2.73736 R9 2.07290 0.00004 -0.00012 0.00028 0.00016 2.07306 R10 2.07568 -0.00006 -0.00009 -0.00009 -0.00017 2.07550 R11 2.06113 0.00007 0.00003 0.00012 0.00016 2.06128 R12 1.90683 0.00003 -0.00041 0.00024 -0.00017 1.90666 R13 1.90683 0.00003 -0.00041 0.00024 -0.00017 1.90666 A1 1.94186 -0.00004 -0.00018 -0.00001 -0.00019 1.94168 A2 1.95391 -0.00000 -0.00033 0.00027 -0.00005 1.95386 A3 1.87024 0.00000 0.00047 -0.00017 0.00030 1.87054 A4 1.89610 0.00003 -0.00000 0.00010 0.00011 1.89621 A5 1.90312 -0.00001 0.00004 -0.00079 -0.00076 1.90236 A6 1.89754 0.00001 -0.00001 0.00058 0.00058 1.89812 A7 2.14466 -0.00009 -0.00018 -0.00012 -0.00029 2.14437 A8 1.99385 0.00018 0.00034 0.00024 0.00059 1.99443 A9 2.14466 -0.00009 -0.00018 -0.00012 -0.00029 2.14437 A10 1.94187 -0.00004 -0.00018 -0.00001 -0.00019 1.94168 A11 1.95391 -0.00000 -0.00033 0.00027 -0.00005 1.95386 A12 1.87024 0.00000 0.00047 -0.00017 0.00030 1.87054 A13 1.89610 0.00003 -0.00000 0.00010 0.00011 1.89621 A14 1.90312 -0.00001 0.00004 -0.00079 -0.00076 1.90236 A15 1.89754 0.00001 -0.00001 0.00058 0.00058 1.89812 A16 2.12622 -0.00021 0.00015 -0.00031 -0.00016 2.12605 A17 2.06679 0.00007 0.00006 -0.00036 -0.00030 2.06649 A18 2.08983 0.00013 -0.00022 0.00056 0.00033 2.09016 A19 2.12622 -0.00021 0.00015 -0.00031 -0.00016 2.12605 A20 2.08983 0.00013 -0.00022 0.00056 0.00034 2.09016 A21 2.06680 0.00007 0.00006 -0.00036 -0.00030 2.06649 D1 -2.18939 0.00002 -0.00029 0.00182 0.00152 -2.18786 D2 0.98078 0.00012 -0.00016 0.00662 0.00645 0.98723 D3 1.96845 0.00001 0.00004 0.00151 0.00155 1.97001 D4 -1.14457 0.00011 0.00017 0.00631 0.00649 -1.13808 D5 -0.11052 -0.00000 -0.00007 0.00075 0.00068 -0.10984 D6 3.05964 0.00009 0.00006 0.00555 0.00561 3.06526 D7 0.01601 0.00007 0.00037 0.00253 0.00290 0.01891 D8 3.12866 -0.00003 0.00024 -0.00235 -0.00211 3.12655 D9 -3.13109 0.00003 0.00100 0.00152 0.00252 -3.12857 D10 -0.01844 -0.00007 0.00087 -0.00336 -0.00248 -0.02092 D11 3.13117 -0.00003 -0.00100 -0.00152 -0.00253 3.12864 D12 0.01834 0.00007 -0.00087 0.00334 0.00247 0.02082 D13 -0.01593 -0.00007 -0.00037 -0.00254 -0.00291 -0.01883 D14 -3.12875 0.00003 -0.00024 0.00233 0.00209 -3.12666 D15 2.18930 -0.00002 0.00029 -0.00183 -0.00153 2.18777 D16 -0.98069 -0.00012 0.00016 -0.00662 -0.00645 -0.98715 D17 -1.96854 -0.00001 -0.00004 -0.00152 -0.00156 -1.97010 D18 1.14465 -0.00011 -0.00017 -0.00631 -0.00648 1.13817 D19 0.11044 0.00000 0.00007 -0.00076 -0.00069 0.10975 D20 -3.05956 -0.00009 -0.00006 -0.00555 -0.00561 -3.06517 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.007992 0.001800 NO RMS Displacement 0.002191 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471797 0.000000 3 C 4.936723 2.471799 0.000000 4 N 1.448550 1.379882 3.679964 0.000000 5 O 2.817212 1.228421 2.817213 2.291880 0.000000 6 N 3.679962 1.379882 1.448550 2.318103 2.291879 7 H 1.097016 3.229705 5.628462 2.110359 3.622349 8 H 1.098310 3.167203 5.554095 2.119875 3.513220 9 H 1.090785 2.504400 4.905985 2.054560 2.335782 10 H 5.628433 3.229680 1.097016 4.331729 3.622320 11 H 5.554129 3.167234 1.098309 4.291010 3.513257 12 H 4.905981 2.504397 1.090785 3.868368 2.335779 13 H 2.122882 2.074632 3.925768 1.008961 3.182412 14 H 3.925768 2.074633 2.122883 2.477620 3.182413 6 7 8 9 10 6 N 0.000000 7 H 4.331761 0.000000 8 H 4.290970 1.783290 0.000000 9 H 3.868371 1.781095 1.779450 0.000000 10 H 2.110363 6.173321 6.344025 5.637543 0.000000 11 H 2.119872 6.344077 6.004364 5.567177 1.783289 12 H 2.054561 5.637576 5.567131 4.634423 1.781095 13 H 2.477619 2.498716 2.556941 2.963640 4.458711 14 H 1.008961 4.458720 4.449872 4.361240 2.498694 11 12 13 14 11 H 0.000000 12 H 1.779450 0.000000 13 H 4.449883 4.361239 0.000000 14 H 2.556967 2.963639 2.208960 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.468361 -0.015990 0.010042 2 6 0 0.000000 0.113385 -0.005404 3 6 0 -2.468362 -0.015990 0.010033 4 7 0 1.159051 -0.635391 -0.008582 5 8 0 0.000001 1.341805 -0.006296 6 7 0 -1.159051 -0.635391 -0.008541 7 1 0 3.086678 -0.368072 -0.824923 8 1 0 3.002160 -0.212570 0.949563 9 1 0 2.317213 1.059724 -0.088974 10 1 0 -3.086643 -0.368053 -0.824968 11 1 0 -3.002203 -0.212592 0.949524 12 1 0 -2.317209 1.059727 -0.088952 13 1 0 1.104480 -1.642777 0.005497 14 1 0 -1.104480 -1.642778 0.005441 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8164342 2.1259917 1.7872033 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2377171172 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -303.877702752 A.U. after 8 cycles Convg = 0.3903D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000135965 RMS 0.000058355 Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 1.72D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00305 0.01787 0.01860 0.02100 0.02315 Eigenvalues --- 0.03083 0.05854 0.07728 0.07858 0.08218 Eigenvalues --- 0.09142 0.15913 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16093 0.16452 0.17086 0.22001 Eigenvalues --- 0.22628 0.25000 0.26874 0.34477 0.34602 Eigenvalues --- 0.34726 0.34839 0.34863 0.35105 0.46839 Eigenvalues --- 0.50945 0.60948 0.63413 0.68640 0.73559 Eigenvalues --- 0.973871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 3.93651 -2.84040 -0.06130 -0.03699 0.00870 DIIS coeff's: -0.00457 -0.00195 Cosine: 0.976 > 0.500 Length: 1.068 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01011341 RMS(Int)= 0.00008612 Iteration 2 RMS(Cart)= 0.00013495 RMS(Int)= 0.00003553 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003553 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73736 -0.00001 -0.00175 0.00028 -0.00147 2.73589 R2 2.07306 0.00002 0.00055 0.00001 0.00056 2.07362 R3 2.07550 -0.00001 -0.00047 0.00004 -0.00043 2.07507 R4 2.06128 0.00000 0.00043 -0.00025 0.00018 2.06146 R5 2.60760 -0.00005 -0.00135 -0.00017 -0.00152 2.60608 R6 2.32138 -0.00008 0.00023 0.00005 0.00028 2.32166 R7 2.60760 -0.00005 -0.00135 -0.00017 -0.00152 2.60607 R8 2.73736 -0.00001 -0.00175 0.00028 -0.00147 2.73589 R9 2.07306 0.00002 0.00055 0.00001 0.00057 2.07363 R10 2.07550 -0.00001 -0.00047 0.00004 -0.00043 2.07507 R11 2.06128 0.00000 0.00042 -0.00025 0.00018 2.06146 R12 1.90666 0.00012 -0.00033 0.00004 -0.00029 1.90637 R13 1.90666 0.00012 -0.00033 0.00004 -0.00029 1.90637 A1 1.94168 0.00002 -0.00040 0.00094 0.00054 1.94221 A2 1.95386 0.00002 -0.00007 -0.00019 -0.00027 1.95359 A3 1.87054 -0.00005 0.00077 -0.00048 0.00030 1.87084 A4 1.89621 -0.00001 0.00027 -0.00023 0.00003 1.89624 A5 1.90236 0.00003 -0.00252 0.00049 -0.00202 1.90034 A6 1.89812 -0.00002 0.00193 -0.00054 0.00139 1.89951 A7 2.14437 -0.00001 -0.00073 0.00034 -0.00040 2.14397 A8 1.99443 0.00003 0.00148 -0.00069 0.00078 1.99522 A9 2.14437 -0.00001 -0.00073 0.00034 -0.00040 2.14397 A10 1.94168 0.00002 -0.00040 0.00094 0.00054 1.94222 A11 1.95386 0.00002 -0.00007 -0.00020 -0.00027 1.95358 A12 1.87054 -0.00005 0.00077 -0.00047 0.00030 1.87084 A13 1.89621 -0.00001 0.00027 -0.00023 0.00003 1.89624 A14 1.90236 0.00003 -0.00251 0.00049 -0.00202 1.90034 A15 1.89812 -0.00002 0.00193 -0.00054 0.00139 1.89951 A16 2.12605 -0.00014 -0.00023 -0.00003 -0.00037 2.12569 A17 2.06649 0.00008 -0.00113 0.00028 -0.00095 2.06554 A18 2.09016 0.00006 0.00096 -0.00054 0.00031 2.09047 A19 2.12605 -0.00014 -0.00023 -0.00003 -0.00036 2.12569 A20 2.09016 0.00006 0.00097 -0.00054 0.00032 2.09048 A21 2.06649 0.00008 -0.00113 0.00028 -0.00095 2.06554 D1 -2.18786 0.00001 0.00468 0.00223 0.00693 -2.18094 D2 0.98723 0.00009 0.01970 0.01243 0.03213 1.01936 D3 1.97001 -0.00001 0.00469 0.00200 0.00669 1.97670 D4 -1.13808 0.00007 0.01971 0.01220 0.03190 -1.10618 D5 -0.10984 0.00003 0.00189 0.00307 0.00496 -0.10488 D6 3.06526 0.00012 0.01690 0.01327 0.03017 3.09542 D7 0.01891 0.00006 0.00903 0.00406 0.01309 0.03200 D8 3.12655 -0.00003 -0.00622 -0.00626 -0.01249 3.11406 D9 -3.12857 0.00000 0.00787 0.00307 0.01094 -3.11762 D10 -0.02092 -0.00008 -0.00737 -0.00725 -0.01463 -0.03556 D11 3.12864 -0.00000 -0.00788 -0.00306 -0.01095 3.11770 D12 0.02082 0.00008 0.00733 0.00722 0.01456 0.03537 D13 -0.01883 -0.00006 -0.00903 -0.00405 -0.01309 -0.03192 D14 -3.12666 0.00003 0.00618 0.00623 0.01242 -3.11425 D15 2.18777 -0.00001 -0.00471 -0.00226 -0.00698 2.18079 D16 -0.98715 -0.00009 -0.01969 -0.01242 -0.03211 -1.01925 D17 -1.97010 0.00001 -0.00472 -0.00202 -0.00675 -1.97685 D18 1.13817 -0.00007 -0.01970 -0.01219 -0.03188 1.10629 D19 0.10975 -0.00003 -0.00192 -0.00310 -0.00502 0.10473 D20 -3.06517 -0.00012 -0.01689 -0.01326 -0.03015 -3.09532 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.037275 0.001800 NO RMS Displacement 0.010129 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470164 0.000000 3 C 4.933343 2.470166 0.000000 4 N 1.447772 1.379077 3.678079 0.000000 5 O 2.815317 1.228570 2.815320 2.291041 0.000000 6 N 3.678076 1.379075 1.447772 2.317335 2.291040 7 H 1.097315 3.226634 5.628168 2.110288 3.614097 8 H 1.098081 3.167644 5.547997 2.118827 3.518729 9 H 1.090880 2.502828 4.902486 2.054178 2.332729 10 H 5.628125 3.226595 1.097315 4.332056 3.614041 11 H 5.548048 3.167693 1.098081 4.287396 3.518798 12 H 4.902479 2.502823 1.090879 3.866558 2.332722 13 H 2.121476 2.073959 3.924725 1.008806 3.181646 14 H 3.924730 2.073963 2.121477 2.477715 3.181650 6 7 8 9 10 6 N 0.000000 7 H 4.332095 0.000000 8 H 4.287346 1.783366 0.000000 9 H 3.866562 1.780132 1.780226 0.000000 10 H 2.110293 6.176731 6.341030 5.636530 0.000000 11 H 2.118822 6.341102 5.994874 5.561431 1.783365 12 H 2.054177 5.636591 5.561346 4.630596 1.780132 13 H 2.477712 2.507633 2.544898 2.963390 4.465301 14 H 1.008808 4.465299 4.441335 4.360670 2.507608 11 12 13 14 11 H 0.000000 12 H 1.780227 0.000000 13 H 4.441326 4.360664 0.000000 14 H 2.544928 2.963388 2.210027 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.466671 -0.015619 0.017871 2 6 0 0.000000 0.112557 -0.010675 3 6 0 -2.466672 -0.015619 0.017864 4 7 0 1.158668 -0.635317 -0.015988 5 8 0 0.000001 1.341127 -0.010267 6 7 0 -1.158667 -0.635314 -0.015947 7 1 0 3.088391 -0.351596 -0.821583 8 1 0 2.997407 -0.228853 0.955225 9 1 0 2.315301 1.061607 -0.063915 10 1 0 -3.088340 -0.351532 -0.821654 11 1 0 -2.997468 -0.228924 0.955169 12 1 0 -2.315295 1.061613 -0.063833 13 1 0 1.105012 -1.642409 0.008014 14 1 0 -1.105016 -1.642412 0.007892 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8207603 2.1283333 1.7891939 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.3365531704 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.877716896 A.U. after 10 cycles Convg = 0.4724D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000703011 RMS 0.000195831 Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 8.66D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00177 0.01787 0.01890 0.02097 0.02319 Eigenvalues --- 0.03083 0.05828 0.07726 0.07852 0.08216 Eigenvalues --- 0.09366 0.15915 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16281 0.16559 0.17159 0.22004 Eigenvalues --- 0.22478 0.24999 0.27104 0.34477 0.34649 Eigenvalues --- 0.34726 0.34839 0.34900 0.35236 0.46839 Eigenvalues --- 0.52741 0.60948 0.63149 0.68640 0.89239 Eigenvalues --- 1.019811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.734 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.43161 -0.43161 Cosine: 0.734 > 0.500 Length: 1.362 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00652222 RMS(Int)= 0.00004666 Iteration 2 RMS(Cart)= 0.00005920 RMS(Int)= 0.00002824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002824 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73589 0.00054 -0.00063 0.00057 -0.00006 2.73583 R2 2.07362 -0.00008 0.00024 -0.00015 0.00010 2.07372 R3 2.07507 0.00011 -0.00019 0.00015 -0.00004 2.07503 R4 2.06146 -0.00008 0.00008 -0.00006 0.00002 2.06148 R5 2.60608 0.00070 -0.00066 0.00060 -0.00006 2.60602 R6 2.32166 -0.00005 0.00012 -0.00007 0.00005 2.32171 R7 2.60607 0.00070 -0.00066 0.00060 -0.00006 2.60601 R8 2.73589 0.00054 -0.00063 0.00057 -0.00006 2.73583 R9 2.07363 -0.00008 0.00024 -0.00015 0.00010 2.07372 R10 2.07507 0.00011 -0.00019 0.00015 -0.00004 2.07503 R11 2.06146 -0.00008 0.00008 -0.00006 0.00002 2.06148 R12 1.90637 0.00029 -0.00013 0.00019 0.00007 1.90644 R13 1.90637 0.00029 -0.00013 0.00019 0.00007 1.90644 A1 1.94221 0.00006 0.00023 0.00017 0.00040 1.94262 A2 1.95359 0.00005 -0.00012 -0.00017 -0.00028 1.95331 A3 1.87084 -0.00012 0.00013 -0.00026 -0.00013 1.87071 A4 1.89624 -0.00004 0.00001 -0.00004 -0.00003 1.89622 A5 1.90034 0.00014 -0.00087 0.00060 -0.00027 1.90007 A6 1.89951 -0.00009 0.00060 -0.00030 0.00030 1.89981 A7 2.14397 0.00007 -0.00017 0.00007 -0.00010 2.14387 A8 1.99522 -0.00015 0.00034 -0.00015 0.00018 1.99540 A9 2.14397 0.00007 -0.00017 0.00007 -0.00010 2.14387 A10 1.94222 0.00006 0.00023 0.00017 0.00041 1.94263 A11 1.95358 0.00005 -0.00012 -0.00017 -0.00028 1.95330 A12 1.87084 -0.00012 0.00013 -0.00026 -0.00013 1.87071 A13 1.89624 -0.00004 0.00001 -0.00004 -0.00003 1.89621 A14 1.90034 0.00014 -0.00087 0.00060 -0.00027 1.90007 A15 1.89951 -0.00009 0.00060 -0.00030 0.00030 1.89981 A16 2.12569 -0.00000 -0.00016 0.00007 -0.00017 2.12552 A17 2.06554 0.00009 -0.00041 0.00012 -0.00038 2.06516 A18 2.09047 -0.00009 0.00014 -0.00054 -0.00049 2.08998 A19 2.12569 -0.00000 -0.00016 0.00008 -0.00017 2.12553 A20 2.09048 -0.00009 0.00014 -0.00054 -0.00049 2.09000 A21 2.06554 0.00009 -0.00041 0.00012 -0.00038 2.06516 D1 -2.18094 -0.00003 0.00299 0.00127 0.00426 -2.17668 D2 1.01936 0.00002 0.01387 0.00817 0.02204 1.04140 D3 1.97670 -0.00006 0.00289 0.00131 0.00420 1.98090 D4 -1.10618 -0.00001 0.01377 0.00822 0.02198 -1.08420 D5 -0.10488 0.00010 0.00214 0.00194 0.00408 -0.10079 D6 3.09542 0.00015 0.01302 0.00884 0.02186 3.11728 D7 0.03200 0.00003 0.00565 0.00283 0.00848 0.04048 D8 3.11406 -0.00002 -0.00539 -0.00415 -0.00955 3.10452 D9 -3.11762 -0.00007 0.00472 0.00132 0.00605 -3.11157 D10 -0.03556 -0.00012 -0.00632 -0.00566 -0.01197 -0.04753 D11 3.11770 0.00007 -0.00473 -0.00131 -0.00604 3.11166 D12 0.03537 0.00012 0.00628 0.00563 0.01192 0.04729 D13 -0.03192 -0.00003 -0.00565 -0.00282 -0.00847 -0.04039 D14 -3.11425 0.00002 0.00536 0.00413 0.00949 -3.10476 D15 2.18079 0.00003 -0.00301 -0.00129 -0.00431 2.17648 D16 -1.01925 -0.00002 -0.01386 -0.00817 -0.02202 -1.04128 D17 -1.97685 0.00006 -0.00291 -0.00134 -0.00425 -1.98110 D18 1.10629 0.00001 -0.01376 -0.00821 -0.02197 1.08432 D19 0.10473 -0.00010 -0.00217 -0.00196 -0.00413 0.10060 D20 -3.09532 -0.00015 -0.01301 -0.00884 -0.02185 -3.11716 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.022692 0.001800 NO RMS Displacement 0.006525 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469991 0.000000 3 C 4.932828 2.469994 0.000000 4 N 1.447739 1.379045 3.677961 0.000000 5 O 2.815111 1.228598 2.815115 2.290974 0.000000 6 N 3.677957 1.379043 1.447738 2.317420 2.290972 7 H 1.097366 3.225475 5.629163 2.110581 3.609730 8 H 1.098061 3.168748 5.546093 2.118585 3.523242 9 H 1.090891 2.502247 4.901591 2.054062 2.331622 10 H 5.629106 3.225424 1.097366 4.333026 3.609652 11 H 5.546159 3.168813 1.098060 4.286359 3.523338 12 H 4.901581 2.502241 1.090891 3.866156 2.331614 13 H 2.121245 2.073675 3.924302 1.008842 3.181353 14 H 3.924307 2.073680 2.121247 2.477654 3.181359 6 7 8 9 10 6 N 0.000000 7 H 4.333072 0.000000 8 H 4.286298 1.783374 0.000000 9 H 3.866159 1.780013 1.780409 0.000000 10 H 2.110588 6.179608 6.340614 5.636947 0.000000 11 H 2.118578 6.340704 5.991244 5.559291 1.783373 12 H 2.054059 5.637032 5.559175 4.629292 1.780012 13 H 2.477650 2.514544 2.537405 2.963435 4.469732 14 H 1.008844 4.469721 4.435982 4.360242 2.514517 11 12 13 14 11 H 0.000000 12 H 1.780412 0.000000 13 H 4.435964 4.360234 0.000000 14 H 2.537439 2.963434 2.209783 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.466413 -0.015602 0.022204 2 6 0 0.000001 0.112437 -0.013456 3 6 0 -2.466415 -0.015602 0.022198 4 7 0 1.158710 -0.635297 -0.020663 5 8 0 0.000001 1.341034 -0.012447 6 7 0 -1.158709 -0.635294 -0.020618 7 1 0 3.089836 -0.341489 -0.820027 8 1 0 2.995582 -0.239501 0.957932 9 1 0 2.314650 1.062420 -0.047647 10 1 0 -3.089772 -0.341391 -0.820120 11 1 0 -2.995661 -0.239607 0.957857 12 1 0 -2.314642 1.062427 -0.047521 13 1 0 1.104889 -1.642197 0.011282 14 1 0 -1.104894 -1.642201 0.011114 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8197722 2.1285689 1.7894808 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.3449355411 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.877723644 A.U. after 9 cycles Convg = 0.3397D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000773901 RMS 0.000210483 Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 6.07D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00126 0.01787 0.01903 0.02092 0.02323 Eigenvalues --- 0.03083 0.05824 0.07726 0.07851 0.08216 Eigenvalues --- 0.09001 0.15913 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16242 0.16400 0.16969 0.22007 Eigenvalues --- 0.22310 0.24999 0.27397 0.34477 0.34634 Eigenvalues --- 0.34726 0.34839 0.34911 0.35267 0.46839 Eigenvalues --- 0.52719 0.60948 0.62918 0.68640 0.85616 Eigenvalues --- 1.007941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.664 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.98127 -0.98127 Cosine: 0.664 > 0.500 Length: 1.506 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00640353 RMS(Int)= 0.00005122 Iteration 2 RMS(Cart)= 0.00006134 RMS(Int)= 0.00003192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003192 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73583 0.00058 -0.00006 0.00069 0.00063 2.73646 R2 2.07372 -0.00009 0.00009 -0.00019 -0.00010 2.07362 R3 2.07503 0.00011 -0.00004 0.00012 0.00008 2.07512 R4 2.06148 -0.00009 0.00002 -0.00009 -0.00007 2.06141 R5 2.60602 0.00077 -0.00006 0.00075 0.00069 2.60671 R6 2.32171 -0.00006 0.00005 -0.00020 -0.00014 2.32157 R7 2.60601 0.00077 -0.00006 0.00075 0.00069 2.60670 R8 2.73583 0.00058 -0.00006 0.00069 0.00062 2.73645 R9 2.07372 -0.00009 0.00010 -0.00019 -0.00010 2.07363 R10 2.07503 0.00011 -0.00004 0.00012 0.00008 2.07512 R11 2.06148 -0.00009 0.00002 -0.00009 -0.00007 2.06141 R12 1.90644 0.00029 0.00007 0.00027 0.00033 1.90677 R13 1.90644 0.00029 0.00007 0.00026 0.00033 1.90677 A1 1.94262 0.00006 0.00040 0.00008 0.00048 1.94310 A2 1.95331 0.00006 -0.00028 -0.00005 -0.00033 1.95298 A3 1.87071 -0.00013 -0.00013 -0.00043 -0.00056 1.87015 A4 1.89622 -0.00004 -0.00003 0.00005 0.00002 1.89624 A5 1.90007 0.00015 -0.00026 0.00092 0.00065 1.90073 A6 1.89981 -0.00009 0.00029 -0.00055 -0.00026 1.89955 A7 2.14387 0.00011 -0.00010 0.00028 0.00017 2.14404 A8 1.99540 -0.00022 0.00018 -0.00056 -0.00038 1.99503 A9 2.14387 0.00011 -0.00010 0.00028 0.00017 2.14404 A10 1.94263 0.00006 0.00040 0.00009 0.00048 1.94311 A11 1.95330 0.00006 -0.00028 -0.00005 -0.00033 1.95297 A12 1.87071 -0.00013 -0.00013 -0.00043 -0.00056 1.87014 A13 1.89621 -0.00004 -0.00003 0.00005 0.00002 1.89624 A14 1.90007 0.00015 -0.00026 0.00092 0.00065 1.90072 A15 1.89981 -0.00009 0.00030 -0.00055 -0.00026 1.89955 A16 2.12552 -0.00000 -0.00016 -0.00035 -0.00061 2.12491 A17 2.06516 0.00009 -0.00037 0.00044 -0.00003 2.06513 A18 2.08998 -0.00009 -0.00048 -0.00018 -0.00075 2.08923 A19 2.12553 -0.00000 -0.00016 -0.00035 -0.00061 2.12492 A20 2.09000 -0.00009 -0.00048 -0.00018 -0.00075 2.08925 A21 2.06516 0.00009 -0.00037 0.00044 -0.00003 2.06513 D1 -2.17668 -0.00004 0.00418 -0.00053 0.00365 -2.17303 D2 1.04140 -0.00001 0.02162 0.00092 0.02255 1.06395 D3 1.98090 -0.00007 0.00413 -0.00062 0.00351 1.98441 D4 -1.08420 -0.00004 0.02157 0.00083 0.02240 -1.06180 D5 -0.10079 0.00009 0.00401 0.00036 0.00437 -0.09642 D6 3.11728 0.00012 0.02145 0.00182 0.02327 3.14055 D7 0.04048 0.00000 0.00832 -0.00017 0.00814 0.04861 D8 3.10452 -0.00002 -0.00937 -0.00162 -0.01098 3.09354 D9 -3.11157 -0.00007 0.00593 -0.00070 0.00523 -3.10634 D10 -0.04753 -0.00010 -0.01175 -0.00214 -0.01389 -0.06142 D11 3.11166 0.00007 -0.00593 0.00071 -0.00521 3.10644 D12 0.04729 0.00010 0.01169 0.00213 0.01382 0.06111 D13 -0.04039 -0.00000 -0.00831 0.00019 -0.00812 -0.04851 D14 -3.10476 0.00002 0.00931 0.00161 0.01091 -3.09385 D15 2.17648 0.00004 -0.00423 0.00051 -0.00372 2.17277 D16 -1.04128 0.00001 -0.02161 -0.00092 -0.02253 -1.06380 D17 -1.98110 0.00007 -0.00417 0.00060 -0.00357 -1.98467 D18 1.08432 0.00004 -0.02155 -0.00083 -0.02238 1.06194 D19 0.10060 -0.00009 -0.00405 -0.00038 -0.00444 0.09616 D20 -3.11716 -0.00012 -0.02144 -0.00181 -0.02325 -3.14041 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.020465 0.001800 NO RMS Displacement 0.006405 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470177 0.000000 3 C 4.933002 2.470181 0.000000 4 N 1.448070 1.379410 3.678367 0.000000 5 O 2.815260 1.228521 2.815266 2.291340 0.000000 6 N 3.678362 1.379407 1.448069 2.317750 2.291337 7 H 1.097315 3.224864 5.630743 2.111169 3.606043 8 H 1.098105 3.169999 5.545020 2.118681 3.527585 9 H 1.090852 2.501277 4.900629 2.053905 2.330341 10 H 5.630667 3.224796 1.097316 4.334447 3.605937 11 H 5.545109 3.170085 1.098104 4.285938 3.527717 12 H 4.900616 2.501272 1.090852 3.865653 2.330334 13 H 2.121666 2.073710 3.924034 1.009019 3.181372 14 H 3.924040 2.073716 2.121671 2.477467 3.181380 6 7 8 9 10 6 N 0.000000 7 H 4.334508 0.000000 8 H 4.285859 1.783383 0.000000 9 H 3.865655 1.780355 1.780248 0.000000 10 H 2.111179 6.182997 6.340927 5.637301 0.000000 11 H 2.118672 6.341047 5.988627 5.557060 1.783383 12 H 2.053902 5.637418 5.556904 4.627232 1.780353 13 H 2.477463 2.522369 2.530507 2.963571 4.474380 14 H 1.009019 4.474363 4.430807 4.359354 2.522341 11 12 13 14 11 H 0.000000 12 H 1.780251 0.000000 13 H 4.430783 4.359344 0.000000 14 H 2.530547 2.963572 2.208916 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.466500 -0.015530 0.025915 2 6 0 0.000001 0.112586 -0.015826 3 6 0 -2.466502 -0.015530 0.025908 4 7 0 1.158875 -0.635540 -0.025201 5 8 0 0.000003 1.341107 -0.014272 6 7 0 -1.158874 -0.635535 -0.025145 7 1 0 3.091542 -0.331868 -0.818686 8 1 0 2.994261 -0.249125 0.960118 9 1 0 2.313621 1.063001 -0.032020 10 1 0 -3.091456 -0.331730 -0.818812 11 1 0 -2.994366 -0.249272 0.960016 12 1 0 -2.313611 1.063009 -0.031844 13 1 0 1.104455 -1.642246 0.016024 14 1 0 -1.104461 -1.642253 0.015806 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8150788 2.1283183 1.7893150 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.3212081353 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.877729093 A.U. after 10 cycles Convg = 0.3487D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000547286 RMS 0.000144244 Step number 10 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 6.33D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00135 0.01787 0.01913 0.02090 0.02328 Eigenvalues --- 0.03083 0.05824 0.07726 0.07852 0.08211 Eigenvalues --- 0.08219 0.15610 0.15922 0.15954 0.16000 Eigenvalues --- 0.16000 0.16000 0.16324 0.16902 0.22011 Eigenvalues --- 0.22112 0.24998 0.27677 0.34477 0.34590 Eigenvalues --- 0.34726 0.34839 0.34885 0.35241 0.46839 Eigenvalues --- 0.50240 0.60948 0.62497 0.67779 0.68640 Eigenvalues --- 0.984041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.882 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.39830 -0.39830 Cosine: 0.882 > 0.500 Length: 1.134 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00113811 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000789 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73646 0.00040 0.00025 0.00057 0.00082 2.73728 R2 2.07362 -0.00006 -0.00004 -0.00017 -0.00021 2.07341 R3 2.07512 0.00007 0.00003 0.00011 0.00015 2.07526 R4 2.06141 -0.00007 -0.00003 -0.00007 -0.00010 2.06131 R5 2.60671 0.00055 0.00027 0.00060 0.00087 2.60758 R6 2.32157 -0.00006 -0.00006 -0.00020 -0.00026 2.32131 R7 2.60670 0.00055 0.00027 0.00060 0.00087 2.60758 R8 2.73645 0.00040 0.00025 0.00057 0.00082 2.73727 R9 2.07363 -0.00006 -0.00004 -0.00017 -0.00021 2.07342 R10 2.07512 0.00007 0.00003 0.00011 0.00015 2.07526 R11 2.06141 -0.00007 -0.00003 -0.00007 -0.00010 2.06131 R12 1.90677 0.00015 0.00013 0.00015 0.00029 1.90706 R13 1.90677 0.00014 0.00013 0.00015 0.00029 1.90706 A1 1.94310 0.00003 0.00019 -0.00008 0.00011 1.94321 A2 1.95298 0.00004 -0.00013 0.00010 -0.00003 1.95295 A3 1.87015 -0.00007 -0.00022 -0.00025 -0.00048 1.86967 A4 1.89624 -0.00003 0.00001 0.00002 0.00003 1.89627 A5 1.90073 0.00009 0.00026 0.00072 0.00098 1.90171 A6 1.89955 -0.00006 -0.00010 -0.00050 -0.00061 1.89894 A7 2.14404 0.00008 0.00007 0.00016 0.00022 2.14426 A8 1.99503 -0.00017 -0.00015 -0.00031 -0.00046 1.99456 A9 2.14404 0.00008 0.00007 0.00016 0.00022 2.14426 A10 1.94311 0.00003 0.00019 -0.00008 0.00012 1.94323 A11 1.95297 0.00004 -0.00013 0.00010 -0.00003 1.95294 A12 1.87014 -0.00007 -0.00022 -0.00025 -0.00047 1.86967 A13 1.89624 -0.00003 0.00001 0.00002 0.00003 1.89627 A14 1.90072 0.00009 0.00026 0.00072 0.00098 1.90170 A15 1.89955 -0.00006 -0.00010 -0.00050 -0.00061 1.89895 A16 2.12491 0.00003 -0.00024 -0.00013 -0.00040 2.12450 A17 2.06513 0.00004 -0.00001 0.00043 0.00039 2.06552 A18 2.08923 -0.00007 -0.00030 -0.00006 -0.00038 2.08885 A19 2.12492 0.00003 -0.00024 -0.00013 -0.00040 2.12452 A20 2.08925 -0.00007 -0.00030 -0.00006 -0.00038 2.08886 A21 2.06513 0.00004 -0.00001 0.00043 0.00039 2.06553 D1 -2.17303 -0.00004 0.00145 -0.00179 -0.00034 -2.17337 D2 1.06395 -0.00002 0.00898 -0.00462 0.00436 1.06831 D3 1.98441 -0.00005 0.00140 -0.00183 -0.00044 1.98397 D4 -1.06180 -0.00004 0.00892 -0.00466 0.00427 -1.05753 D5 -0.09642 0.00004 0.00174 -0.00112 0.00062 -0.09580 D6 3.14055 0.00005 0.00927 -0.00394 0.00533 -3.13731 D7 0.04861 -0.00001 0.00324 -0.00198 0.00126 0.04988 D8 3.09354 -0.00002 -0.00437 0.00091 -0.00346 3.09007 D9 -3.10634 -0.00005 0.00208 -0.00185 0.00023 -3.10611 D10 -0.06142 -0.00005 -0.00553 0.00104 -0.00449 -0.06591 D11 3.10644 0.00005 -0.00208 0.00187 -0.00021 3.10624 D12 0.06111 0.00005 0.00550 -0.00104 0.00446 0.06557 D13 -0.04851 0.00001 -0.00323 0.00199 -0.00124 -0.04975 D14 -3.09385 0.00002 0.00435 -0.00091 0.00343 -3.09042 D15 2.17277 0.00004 -0.00148 0.00178 0.00030 2.17307 D16 -1.06380 0.00002 -0.00897 0.00462 -0.00435 -1.06815 D17 -1.98467 0.00005 -0.00142 0.00182 0.00040 -1.98428 D18 1.06194 0.00004 -0.00891 0.00466 -0.00425 1.05769 D19 0.09616 -0.00004 -0.00177 0.00110 -0.00066 0.09550 D20 -3.14041 -0.00005 -0.00926 0.00394 -0.00532 3.13746 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.003492 0.001800 NO RMS Displacement 0.001138 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470683 0.000000 3 C 4.933995 2.470688 0.000000 4 N 1.448504 1.379872 3.679140 0.000000 5 O 2.815708 1.228386 2.815716 2.291776 0.000000 6 N 3.679134 1.379870 1.448502 2.318181 2.291773 7 H 1.097203 3.225488 5.631977 2.111543 3.606309 8 H 1.098183 3.170397 5.545789 2.119102 3.528134 9 H 1.090800 2.500976 4.900863 2.053891 2.330117 10 H 5.631889 3.225408 1.097204 4.335361 3.606188 11 H 5.545892 3.170496 1.098181 4.286591 3.528284 12 H 4.900850 2.500970 1.090800 3.865771 2.330110 13 H 2.122418 2.074029 3.924372 1.009171 3.181647 14 H 3.924377 2.074035 2.122424 2.477461 3.181655 6 7 8 9 10 6 N 0.000000 7 H 4.335434 0.000000 8 H 4.286497 1.783374 0.000000 9 H 3.865773 1.780846 1.779882 0.000000 10 H 2.111553 6.184607 6.341921 5.637865 0.000000 11 H 2.119091 6.342061 5.989132 5.556925 1.783374 12 H 2.053888 5.637999 5.556748 4.626788 1.780844 13 H 2.477458 2.524555 2.529975 2.963860 4.475626 14 H 1.009170 4.475610 4.430253 4.359145 2.524528 11 12 13 14 11 H 0.000000 12 H 1.779886 0.000000 13 H 4.430233 4.359134 0.000000 14 H 2.530019 2.963862 2.208362 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.466996 -0.015447 0.026041 2 6 0 0.000001 0.112831 -0.015879 3 6 0 -2.466999 -0.015446 0.026032 4 7 0 1.159091 -0.635806 -0.025936 5 8 0 0.000003 1.341216 -0.014290 6 7 0 -1.159090 -0.635801 -0.025868 7 1 0 3.092354 -0.330932 -0.818501 8 1 0 2.994505 -0.249634 0.960330 9 1 0 2.313399 1.063024 -0.030127 10 1 0 -3.092253 -0.330777 -0.818647 11 1 0 -2.994627 -0.249798 0.960211 12 1 0 -2.313389 1.063033 -0.029933 13 1 0 1.104179 -1.642508 0.018342 14 1 0 -1.104183 -1.642516 0.018109 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8118092 2.1275672 1.7886918 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2812540938 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -303.877731023 A.U. after 8 cycles Convg = 0.4175D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000192431 RMS 0.000051001 Step number 11 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 1.44D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00135 0.01787 0.01792 0.01969 0.02329 Eigenvalues --- 0.03083 0.05863 0.07726 0.07858 0.08221 Eigenvalues --- 0.08230 0.15426 0.15917 0.15950 0.16000 Eigenvalues --- 0.16000 0.16000 0.16343 0.16913 0.22012 Eigenvalues --- 0.22853 0.24998 0.27789 0.34467 0.34477 Eigenvalues --- 0.34726 0.34807 0.34839 0.35116 0.44905 Eigenvalues --- 0.46839 0.60494 0.60949 0.63979 0.68640 Eigenvalues --- 0.980551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.387 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.66642 -0.88785 0.22142 Cosine: 0.665 > 0.500 Length: 1.650 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00112179 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73728 0.00013 0.00041 -0.00001 0.00040 2.73767 R2 2.07341 -0.00002 -0.00012 -0.00001 -0.00013 2.07329 R3 2.07526 0.00002 0.00008 0.00002 0.00010 2.07536 R4 2.06131 -0.00003 -0.00005 -0.00003 -0.00008 2.06124 R5 2.60758 0.00019 0.00043 0.00004 0.00047 2.60805 R6 2.32131 -0.00001 -0.00014 0.00002 -0.00012 2.32119 R7 2.60758 0.00019 0.00043 0.00004 0.00047 2.60804 R8 2.73727 0.00013 0.00041 -0.00001 0.00040 2.73767 R9 2.07342 -0.00002 -0.00012 -0.00001 -0.00013 2.07329 R10 2.07526 0.00002 0.00008 0.00002 0.00010 2.07536 R11 2.06131 -0.00003 -0.00005 -0.00003 -0.00008 2.06124 R12 1.90706 0.00000 0.00012 -0.00007 0.00005 1.90710 R13 1.90706 0.00000 0.00012 -0.00007 0.00005 1.90710 A1 1.94321 0.00001 -0.00003 -0.00003 -0.00007 1.94315 A2 1.95295 0.00001 0.00005 0.00005 0.00010 1.95305 A3 1.86967 -0.00002 -0.00019 -0.00001 -0.00020 1.86947 A4 1.89627 -0.00001 0.00001 0.00001 0.00002 1.89629 A5 1.90171 0.00002 0.00051 -0.00008 0.00043 1.90213 A6 1.89894 -0.00001 -0.00035 0.00007 -0.00028 1.89866 A7 2.14426 0.00004 0.00011 0.00008 0.00020 2.14446 A8 1.99456 -0.00009 -0.00023 -0.00017 -0.00040 1.99417 A9 2.14426 0.00004 0.00011 0.00008 0.00020 2.14446 A10 1.94323 0.00001 -0.00003 -0.00003 -0.00006 1.94317 A11 1.95294 0.00001 0.00005 0.00005 0.00010 1.95304 A12 1.86967 -0.00002 -0.00019 -0.00001 -0.00020 1.86947 A13 1.89627 -0.00001 0.00001 0.00001 0.00002 1.89629 A14 1.90170 0.00002 0.00051 -0.00008 0.00043 1.90213 A15 1.89895 -0.00001 -0.00035 0.00007 -0.00028 1.89866 A16 2.12450 0.00005 -0.00013 0.00017 0.00006 2.12456 A17 2.06552 -0.00001 0.00027 -0.00017 0.00011 2.06563 A18 2.08885 -0.00004 -0.00009 -0.00009 -0.00017 2.08868 A19 2.12452 0.00005 -0.00013 0.00017 0.00006 2.12457 A20 2.08886 -0.00004 -0.00009 -0.00009 -0.00017 2.08869 A21 2.06553 -0.00001 0.00027 -0.00017 0.00011 2.06564 D1 -2.17337 -0.00002 -0.00104 -0.00097 -0.00201 -2.17538 D2 1.06831 -0.00001 -0.00208 0.00014 -0.00194 1.06637 D3 1.98397 -0.00003 -0.00107 -0.00099 -0.00206 1.98191 D4 -1.05753 -0.00001 -0.00212 0.00012 -0.00199 -1.05953 D5 -0.09580 -0.00001 -0.00055 -0.00110 -0.00165 -0.09745 D6 -3.13731 0.00000 -0.00160 0.00002 -0.00158 -3.13889 D7 0.04988 -0.00001 -0.00096 0.00027 -0.00069 0.04919 D8 3.09007 -0.00002 0.00012 -0.00087 -0.00074 3.08933 D9 -3.10611 -0.00001 -0.00100 0.00010 -0.00091 -3.10702 D10 -0.06591 -0.00003 0.00008 -0.00104 -0.00096 -0.06687 D11 3.10624 0.00001 0.00102 -0.00008 0.00093 3.10717 D12 0.06557 0.00003 -0.00009 0.00102 0.00093 0.06651 D13 -0.04975 0.00001 0.00097 -0.00025 0.00072 -0.04904 D14 -3.09042 0.00002 -0.00013 0.00084 0.00072 -3.08970 D15 2.17307 0.00002 0.00102 0.00095 0.00197 2.17503 D16 -1.06815 0.00001 0.00209 -0.00013 0.00195 -1.06620 D17 -1.98428 0.00003 0.00106 0.00096 0.00202 -1.98226 D18 1.05769 0.00001 0.00212 -0.00012 0.00200 1.05969 D19 0.09550 0.00001 0.00054 0.00107 0.00161 0.09711 D20 3.13746 -0.00000 0.00160 -0.00001 0.00159 3.13906 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.004487 0.001800 NO RMS Displacement 0.001122 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471122 0.000000 3 C 4.934853 2.471127 0.000000 4 N 1.448715 1.380120 3.679574 0.000000 5 O 2.816308 1.228322 2.816317 2.292063 0.000000 6 N 3.679567 1.380117 1.448713 2.318300 2.292061 7 H 1.097136 3.226428 5.632907 2.111630 3.608075 8 H 1.098235 3.170205 5.546364 2.119400 3.527375 9 H 1.090759 2.501249 4.901825 2.053897 2.330777 10 H 5.632807 3.226337 1.097137 4.335767 3.607941 11 H 5.546481 3.170318 1.098233 4.286894 3.527543 12 H 4.901810 2.501243 1.090759 3.866182 2.330770 13 H 2.122696 2.074175 3.924412 1.009196 3.181813 14 H 3.924416 2.074181 2.122703 2.477262 3.181822 6 7 8 9 10 6 N 0.000000 7 H 4.335852 0.000000 8 H 4.286785 1.783374 0.000000 9 H 3.866185 1.781029 1.779711 0.000000 10 H 2.111642 6.185670 6.342531 5.638966 0.000000 11 H 2.119387 6.342692 5.989376 5.557588 1.783374 12 H 2.053894 5.639116 5.557389 4.627911 1.781026 13 H 2.477259 2.524141 2.531004 2.963935 4.475265 14 H 1.009195 4.475254 4.430520 4.359182 2.524114 11 12 13 14 11 H 0.000000 12 H 1.779715 0.000000 13 H 4.430507 4.359172 0.000000 14 H 2.531052 2.963938 2.207801 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.467425 -0.015659 0.025359 2 6 0 0.000001 0.113181 -0.015407 3 6 0 -2.467428 -0.015659 0.025346 4 7 0 1.159150 -0.635817 -0.025598 5 8 0 0.000003 1.341502 -0.013839 6 7 0 -1.159149 -0.635812 -0.025515 7 1 0 3.092893 -0.333399 -0.818168 8 1 0 2.994618 -0.247666 0.960432 9 1 0 2.313961 1.062667 -0.033102 10 1 0 -3.092777 -0.333232 -0.818335 11 1 0 -2.994758 -0.247844 0.960295 12 1 0 -2.313950 1.062677 -0.032892 13 1 0 1.103898 -1.642496 0.019363 14 1 0 -1.103902 -1.642505 0.019120 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8096234 2.1269868 1.7881841 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2549353123 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -303.877731577 A.U. after 7 cycles Convg = 0.6822D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000027772 RMS 0.000011265 Step number 12 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.48D+00 RLast= 7.04D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00127 0.00899 0.01787 0.02029 0.02329 Eigenvalues --- 0.03083 0.05948 0.07726 0.07858 0.08222 Eigenvalues --- 0.08952 0.15785 0.15950 0.16000 0.16000 Eigenvalues --- 0.16000 0.16059 0.16402 0.16974 0.22012 Eigenvalues --- 0.23396 0.24998 0.27783 0.34477 0.34595 Eigenvalues --- 0.34726 0.34838 0.34879 0.35186 0.46839 Eigenvalues --- 0.50705 0.60948 0.63386 0.67499 0.68640 Eigenvalues --- 0.989281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.158 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.53476 -0.63801 0.15690 -0.08018 0.02654 Cosine: 0.999 > 0.500 Length: 1.053 GDIIS step was calculated using 5 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00096162 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73767 -0.00002 0.00016 0.00001 0.00017 2.73785 R2 2.07329 -0.00000 -0.00005 -0.00001 -0.00007 2.07322 R3 2.07536 -0.00000 0.00004 0.00001 0.00005 2.07542 R4 2.06124 0.00000 -0.00004 0.00001 -0.00003 2.06121 R5 2.60805 -0.00001 0.00020 0.00003 0.00023 2.60827 R6 2.32119 -0.00000 -0.00005 -0.00002 -0.00007 2.32112 R7 2.60804 -0.00001 0.00020 0.00003 0.00022 2.60827 R8 2.73767 -0.00002 0.00016 0.00001 0.00017 2.73784 R9 2.07329 -0.00000 -0.00005 -0.00001 -0.00007 2.07322 R10 2.07536 -0.00000 0.00004 0.00001 0.00005 2.07541 R11 2.06124 0.00000 -0.00004 0.00001 -0.00003 2.06121 R12 1.90710 -0.00002 0.00001 -0.00001 0.00000 1.90711 R13 1.90710 -0.00002 0.00001 -0.00001 0.00000 1.90711 A1 1.94315 -0.00001 -0.00003 -0.00007 -0.00010 1.94305 A2 1.95305 0.00000 0.00005 0.00006 0.00011 1.95317 A3 1.86947 0.00001 -0.00008 0.00004 -0.00004 1.86943 A4 1.89629 0.00000 0.00001 -0.00000 0.00001 1.89629 A5 1.90213 -0.00001 0.00017 -0.00000 0.00016 1.90230 A6 1.89866 0.00000 -0.00011 -0.00003 -0.00014 1.89852 A7 2.14446 -0.00000 0.00009 -0.00001 0.00008 2.14454 A8 1.99417 0.00000 -0.00019 0.00002 -0.00017 1.99400 A9 2.14446 -0.00000 0.00009 -0.00001 0.00008 2.14454 A10 1.94317 -0.00001 -0.00003 -0.00007 -0.00010 1.94307 A11 1.95304 0.00000 0.00005 0.00006 0.00011 1.95315 A12 1.86947 0.00001 -0.00008 0.00004 -0.00004 1.86943 A13 1.89629 0.00000 0.00001 -0.00000 0.00001 1.89629 A14 1.90213 -0.00001 0.00017 -0.00001 0.00016 1.90229 A15 1.89866 0.00000 -0.00011 -0.00003 -0.00014 1.89853 A16 2.12456 0.00001 0.00004 -0.00003 0.00002 2.12458 A17 2.06563 -0.00001 0.00003 -0.00004 -0.00001 2.06562 A18 2.08868 -0.00000 -0.00008 -0.00006 -0.00013 2.08854 A19 2.12457 0.00001 0.00004 -0.00002 0.00002 2.12459 A20 2.08869 -0.00000 -0.00008 -0.00005 -0.00013 2.08856 A21 2.06564 -0.00001 0.00003 -0.00003 -0.00001 2.06563 D1 -2.17538 -0.00002 -0.00096 -0.00134 -0.00230 -2.17768 D2 1.06637 -0.00000 -0.00086 0.00002 -0.00084 1.06553 D3 1.98191 -0.00002 -0.00098 -0.00134 -0.00232 1.97959 D4 -1.05953 0.00000 -0.00089 0.00003 -0.00086 -1.06038 D5 -0.09745 -0.00003 -0.00082 -0.00136 -0.00218 -0.09964 D6 -3.13889 -0.00001 -0.00073 0.00000 -0.00072 -3.13961 D7 0.04919 0.00001 -0.00029 0.00063 0.00034 0.04953 D8 3.08933 -0.00001 -0.00038 -0.00076 -0.00113 3.08820 D9 -3.10702 0.00001 -0.00039 0.00046 0.00007 -3.10695 D10 -0.06687 -0.00001 -0.00048 -0.00093 -0.00140 -0.06827 D11 3.10717 -0.00001 0.00040 -0.00044 -0.00004 3.10713 D12 0.06651 0.00001 0.00046 0.00090 0.00136 0.06787 D13 -0.04904 -0.00001 0.00030 -0.00060 -0.00030 -0.04934 D14 -3.08970 0.00001 0.00036 0.00073 0.00109 -3.08861 D15 2.17503 0.00002 0.00094 0.00130 0.00224 2.17727 D16 -1.06620 0.00000 0.00087 -0.00001 0.00086 -1.06534 D17 -1.98226 0.00002 0.00096 0.00130 0.00226 -1.98000 D18 1.05969 -0.00000 0.00089 -0.00002 0.00087 1.06057 D19 0.09711 0.00003 0.00080 0.00132 0.00212 0.09923 D20 3.13906 0.00001 0.00073 0.00001 0.00074 3.13980 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002313 0.001800 NO RMS Displacement 0.000962 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471318 0.000000 3 C 4.935218 2.471324 0.000000 4 N 1.448807 1.380239 3.679775 0.000000 5 O 2.816580 1.228286 2.816590 2.292189 0.000000 6 N 3.679767 1.380235 1.448805 2.318373 2.292186 7 H 1.097101 3.227232 5.633868 2.111615 3.609439 8 H 1.098263 3.169682 5.545940 2.119580 3.526405 9 H 1.090744 2.501484 4.902384 2.053933 2.331217 10 H 5.633750 3.227125 1.097103 4.336267 3.609284 11 H 5.546078 3.169815 1.098262 4.286670 3.526600 12 H 4.902367 2.501476 1.090744 3.866476 2.331208 13 H 2.122775 2.074206 3.924385 1.009198 3.181840 14 H 3.924389 2.074213 2.122783 2.477167 3.181850 6 7 8 9 10 6 N 0.000000 7 H 4.336368 0.000000 8 H 4.286540 1.783374 0.000000 9 H 3.866480 1.781092 1.779634 0.000000 10 H 2.111628 6.187401 6.342658 5.640109 0.000000 11 H 2.119564 6.342848 5.987990 5.557418 1.783373 12 H 2.053930 5.640282 5.557188 4.628684 1.781089 13 H 2.477164 2.523852 2.531459 2.963965 4.475337 14 H 1.009197 4.475329 4.430247 4.359253 2.523823 11 12 13 14 11 H 0.000000 12 H 1.779639 0.000000 13 H 4.430241 4.359242 0.000000 14 H 2.531512 2.963968 2.207526 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.467607 -0.015766 0.025392 2 6 0 0.000001 0.113345 -0.015408 3 6 0 -2.467611 -0.015766 0.025374 4 7 0 1.159187 -0.635814 -0.025800 5 8 0 0.000004 1.341629 -0.013804 6 7 0 -1.159186 -0.635807 -0.025699 7 1 0 3.093769 -0.335160 -0.816950 8 1 0 2.993912 -0.246145 0.961399 9 1 0 2.314349 1.062467 -0.035008 10 1 0 -3.093632 -0.334969 -0.817147 11 1 0 -2.994078 -0.246348 0.961239 12 1 0 -2.314335 1.062479 -0.034771 13 1 0 1.103761 -1.642441 0.020138 14 1 0 -1.103765 -1.642450 0.019875 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8085236 2.1267204 1.7879635 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2429794197 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -303.877731891 A.U. after 7 cycles Convg = 0.3495D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000104880 RMS 0.000029451 Step number 13 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.84D+00 RLast= 6.40D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00128 0.00194 0.01787 0.02123 0.02329 Eigenvalues --- 0.03083 0.05974 0.07725 0.07859 0.08223 Eigenvalues --- 0.08633 0.15742 0.15948 0.15969 0.16000 Eigenvalues --- 0.16000 0.16000 0.16334 0.16935 0.22012 Eigenvalues --- 0.22503 0.24998 0.28621 0.34477 0.34609 Eigenvalues --- 0.34726 0.34839 0.34927 0.35422 0.46839 Eigenvalues --- 0.54098 0.60948 0.62901 0.68640 0.91673 Eigenvalues --- 1.116611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.137 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.27636 2.22601 -1.64435 0.14198 Cosine: 0.559 > 0.500 Length: 0.705 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.00204033 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73785 -0.00008 0.00036 0.00001 0.00037 2.73822 R2 2.07322 0.00001 -0.00011 -0.00003 -0.00014 2.07308 R3 2.07542 -0.00001 0.00009 0.00003 0.00012 2.07553 R4 2.06121 0.00001 -0.00008 0.00001 -0.00007 2.06114 R5 2.60827 -0.00010 0.00041 0.00007 0.00048 2.60876 R6 2.32112 0.00001 -0.00010 -0.00004 -0.00014 2.32099 R7 2.60827 -0.00010 0.00041 0.00007 0.00048 2.60875 R8 2.73784 -0.00008 0.00036 0.00001 0.00037 2.73822 R9 2.07322 0.00001 -0.00011 -0.00003 -0.00014 2.07309 R10 2.07541 -0.00001 0.00009 0.00003 0.00011 2.07553 R11 2.06121 0.00001 -0.00008 0.00001 -0.00007 2.06114 R12 1.90711 -0.00003 0.00003 -0.00005 -0.00002 1.90709 R13 1.90711 -0.00002 0.00003 -0.00005 -0.00002 1.90709 A1 1.94305 -0.00002 -0.00004 -0.00016 -0.00021 1.94285 A2 1.95317 0.00000 0.00008 0.00015 0.00023 1.95340 A3 1.86943 0.00002 -0.00020 0.00011 -0.00009 1.86934 A4 1.89629 0.00001 0.00002 -0.00001 0.00001 1.89630 A5 1.90230 -0.00001 0.00038 -0.00006 0.00032 1.90262 A6 1.89852 0.00001 -0.00024 -0.00003 -0.00027 1.89825 A7 2.14454 -0.00002 0.00020 -0.00001 0.00020 2.14474 A8 1.99400 0.00004 -0.00041 0.00001 -0.00040 1.99360 A9 2.14454 -0.00002 0.00020 -0.00001 0.00020 2.14474 A10 1.94307 -0.00002 -0.00004 -0.00016 -0.00020 1.94287 A11 1.95315 0.00000 0.00008 0.00015 0.00022 1.95337 A12 1.86943 0.00002 -0.00020 0.00011 -0.00009 1.86934 A13 1.89629 0.00001 0.00002 -0.00001 0.00001 1.89630 A14 1.90229 -0.00001 0.00038 -0.00006 0.00032 1.90261 A15 1.89853 0.00001 -0.00024 -0.00003 -0.00027 1.89826 A16 2.12458 -0.00001 0.00013 -0.00001 0.00012 2.12470 A17 2.06562 -0.00000 0.00011 -0.00016 -0.00005 2.06557 A18 2.08854 0.00002 -0.00010 -0.00019 -0.00029 2.08825 A19 2.12459 -0.00001 0.00013 -0.00000 0.00013 2.12472 A20 2.08856 0.00002 -0.00010 -0.00018 -0.00028 2.08828 A21 2.06563 -0.00000 0.00012 -0.00016 -0.00004 2.06559 D1 -2.17768 -0.00002 -0.00131 -0.00339 -0.00470 -2.18238 D2 1.06553 0.00000 -0.00293 0.00066 -0.00227 1.06326 D3 1.97959 -0.00002 -0.00136 -0.00337 -0.00473 1.97487 D4 -1.06038 0.00001 -0.00298 0.00069 -0.00230 -1.06268 D5 -0.09964 -0.00003 -0.00099 -0.00349 -0.00448 -0.10411 D6 -3.13961 -0.00001 -0.00261 0.00057 -0.00204 3.14153 D7 0.04953 0.00002 -0.00146 0.00173 0.00027 0.04980 D8 3.08820 -0.00001 0.00020 -0.00238 -0.00218 3.08602 D9 -3.10695 0.00002 -0.00144 0.00129 -0.00015 -3.10710 D10 -0.06827 -0.00001 0.00021 -0.00281 -0.00260 -0.07088 D11 3.10713 -0.00002 0.00146 -0.00123 0.00022 3.10736 D12 0.06787 0.00000 -0.00022 0.00274 0.00252 0.07039 D13 -0.04934 -0.00002 0.00147 -0.00167 -0.00020 -0.04954 D14 -3.08861 0.00001 -0.00020 0.00230 0.00210 -3.08651 D15 2.17727 0.00002 0.00129 0.00329 0.00458 2.18186 D16 -1.06534 -0.00000 0.00293 -0.00063 0.00230 -1.06305 D17 -1.98000 0.00001 0.00135 0.00327 0.00461 -1.97539 D18 1.06057 -0.00001 0.00298 -0.00066 0.00233 1.06290 D19 0.09923 0.00003 0.00098 0.00338 0.00436 0.10359 D20 3.13980 0.00001 0.00261 -0.00054 0.00208 -3.14131 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005650 0.001800 NO RMS Displacement 0.002040 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471797 0.000000 3 C 4.936114 2.471805 0.000000 4 N 1.449004 1.380495 3.680223 0.000000 5 O 2.817278 1.228214 2.817291 2.292479 0.000000 6 N 3.680212 1.380491 1.449001 2.318502 2.292475 7 H 1.097027 3.228931 5.635817 2.111586 3.612456 8 H 1.098325 3.168687 5.545341 2.119960 3.524452 9 H 1.090707 2.502088 4.903798 2.054012 2.332350 10 H 5.635666 3.228795 1.097029 4.337218 3.612261 11 H 5.545519 3.168858 1.098322 4.286315 3.524699 12 H 4.903774 2.502078 1.090707 3.867187 2.332337 13 H 2.122918 2.074263 3.924287 1.009189 3.181904 14 H 3.924290 2.074271 2.122929 2.476902 3.181916 6 7 8 9 10 6 N 0.000000 7 H 4.337352 0.000000 8 H 4.286142 1.783370 0.000000 9 H 3.867193 1.781206 1.779483 0.000000 10 H 2.111604 6.190722 6.343017 5.642570 0.000000 11 H 2.119940 6.343265 5.985574 5.557461 1.783370 12 H 2.054009 5.642789 5.557167 4.630662 1.781202 13 H 2.476899 2.523065 2.532545 2.964009 4.475236 14 H 1.009188 4.475237 4.429802 4.359424 2.523035 11 12 13 14 11 H 0.000000 12 H 1.779488 0.000000 13 H 4.429808 4.359409 0.000000 14 H 2.532607 2.964013 2.206844 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.468054 -0.016072 0.025229 2 6 0 0.000001 0.113759 -0.015278 3 6 0 -2.468060 -0.016072 0.025203 4 7 0 1.159252 -0.635767 -0.026022 5 8 0 0.000005 1.341972 -0.013572 6 7 0 -1.159250 -0.635759 -0.025885 7 1 0 3.095450 -0.339187 -0.814675 8 1 0 2.992679 -0.242873 0.963124 9 1 0 2.315340 1.061951 -0.039475 10 1 0 -3.095273 -0.338953 -0.814931 11 1 0 -2.992895 -0.243123 0.962917 12 1 0 -2.315322 1.061967 -0.039187 13 1 0 1.103420 -1.642277 0.021765 14 1 0 -1.103424 -1.642289 0.021465 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8060193 2.1260847 1.7874301 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2154229380 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -303.877732105 A.U. after 7 cycles Convg = 0.7442D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000309921 RMS 0.000082103 Step number 14 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.34D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00121 0.00200 0.01787 0.02078 0.02330 Eigenvalues --- 0.03083 0.05993 0.07725 0.07856 0.07993 Eigenvalues --- 0.08223 0.15422 0.15856 0.15946 0.16000 Eigenvalues --- 0.16000 0.16000 0.16274 0.16905 0.22013 Eigenvalues --- 0.22538 0.24998 0.29084 0.34477 0.34562 Eigenvalues --- 0.34726 0.34839 0.34916 0.35438 0.46839 Eigenvalues --- 0.51378 0.60948 0.61898 0.68640 0.71219 Eigenvalues --- 0.996411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 0.82212 0.17788 Cosine: 1.000 > 0.500 Length: 1.000 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00308986 RMS(Int)= 0.00000569 Iteration 2 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73822 -0.00022 -0.00007 -0.00011 -0.00018 2.73804 R2 2.07308 0.00003 0.00002 -0.00004 -0.00002 2.07306 R3 2.07553 -0.00003 -0.00002 0.00005 0.00002 2.07556 R4 2.06114 0.00004 0.00001 -0.00001 0.00001 2.06114 R5 2.60876 -0.00031 -0.00009 -0.00002 -0.00010 2.60865 R6 2.32099 0.00001 0.00002 0.00001 0.00003 2.32102 R7 2.60875 -0.00031 -0.00009 -0.00002 -0.00011 2.60864 R8 2.73822 -0.00022 -0.00007 -0.00011 -0.00018 2.73804 R9 2.07309 0.00003 0.00002 -0.00004 -0.00002 2.07307 R10 2.07553 -0.00003 -0.00002 0.00004 0.00002 2.07555 R11 2.06114 0.00004 0.00001 -0.00001 0.00001 2.06115 R12 1.90709 -0.00002 0.00000 -0.00014 -0.00014 1.90695 R13 1.90709 -0.00002 0.00000 -0.00014 -0.00014 1.90695 A1 1.94285 -0.00004 0.00004 -0.00045 -0.00041 1.94244 A2 1.95340 -0.00000 -0.00004 0.00037 0.00033 1.95372 A3 1.86934 0.00003 0.00002 0.00022 0.00024 1.86958 A4 1.89630 0.00002 -0.00000 0.00001 0.00001 1.89631 A5 1.90262 -0.00002 -0.00006 -0.00021 -0.00027 1.90235 A6 1.89825 0.00001 0.00005 0.00005 0.00010 1.89835 A7 2.14474 -0.00006 -0.00004 0.00004 0.00001 2.14475 A8 1.99360 0.00013 0.00007 -0.00009 -0.00002 1.99358 A9 2.14474 -0.00006 -0.00004 0.00004 0.00001 2.14475 A10 1.94287 -0.00004 0.00004 -0.00044 -0.00040 1.94247 A11 1.95337 -0.00000 -0.00004 0.00036 0.00032 1.95369 A12 1.86934 0.00003 0.00002 0.00022 0.00024 1.86958 A13 1.89630 0.00002 -0.00000 0.00001 0.00000 1.89631 A14 1.90261 -0.00002 -0.00006 -0.00021 -0.00027 1.90234 A15 1.89826 0.00001 0.00005 0.00005 0.00010 1.89836 A16 2.12470 -0.00008 -0.00002 0.00013 0.00011 2.12481 A17 2.06557 0.00002 0.00001 -0.00038 -0.00038 2.06519 A18 2.08825 0.00007 0.00005 -0.00019 -0.00014 2.08811 A19 2.12472 -0.00008 -0.00002 0.00014 0.00012 2.12483 A20 2.08828 0.00007 0.00005 -0.00018 -0.00013 2.08815 A21 2.06559 0.00001 0.00001 -0.00037 -0.00037 2.06522 D1 -2.18238 -0.00002 0.00084 -0.00731 -0.00648 -2.18886 D2 1.06326 0.00001 0.00040 -0.00242 -0.00202 1.06124 D3 1.97487 -0.00001 0.00084 -0.00727 -0.00642 1.96844 D4 -1.06268 0.00002 0.00041 -0.00237 -0.00197 -1.06464 D5 -0.10411 -0.00005 0.00080 -0.00768 -0.00689 -0.11100 D6 3.14153 -0.00002 0.00036 -0.00279 -0.00243 3.13910 D7 0.04980 0.00004 -0.00005 0.00203 0.00198 0.05177 D8 3.08602 0.00001 0.00039 -0.00294 -0.00255 3.08347 D9 -3.10710 0.00004 0.00003 0.00178 0.00181 -3.10530 D10 -0.07088 0.00001 0.00046 -0.00319 -0.00272 -0.07360 D11 3.10736 -0.00004 -0.00004 -0.00167 -0.00171 3.10565 D12 0.07039 -0.00001 -0.00045 0.00303 0.00259 0.07297 D13 -0.04954 -0.00004 0.00004 -0.00192 -0.00188 -0.05142 D14 -3.08651 -0.00001 -0.00037 0.00279 0.00241 -3.08410 D15 2.18186 0.00002 -0.00081 0.00711 0.00630 2.18815 D16 -1.06305 -0.00001 -0.00041 0.00248 0.00207 -1.06098 D17 -1.97539 0.00001 -0.00082 0.00706 0.00624 -1.96914 D18 1.06290 -0.00002 -0.00041 0.00243 0.00202 1.06491 D19 0.10359 0.00005 -0.00078 0.00748 0.00671 0.11030 D20 -3.14131 0.00002 -0.00037 0.00285 0.00248 -3.13883 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007891 0.001800 NO RMS Displacement 0.003090 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471742 0.000000 3 C 4.935906 2.471754 0.000000 4 N 1.448911 1.380440 3.680050 0.000000 5 O 2.817359 1.228231 2.817377 2.292451 0.000000 6 N 3.680036 1.380435 1.448908 2.318395 2.292446 7 H 1.097017 3.230577 5.637938 2.111209 3.615386 8 H 1.098338 3.166616 5.542230 2.120118 3.521336 9 H 1.090711 2.502702 4.904534 2.054111 2.333270 10 H 5.637735 3.230396 1.097021 4.338285 3.615127 11 H 5.542471 3.166848 1.098335 4.284543 3.521669 12 H 4.904500 2.502686 1.090711 3.867666 2.333250 13 H 2.122548 2.074072 3.923894 1.009117 3.181716 14 H 3.923899 2.074085 2.122563 2.476726 3.181734 6 7 8 9 10 6 N 0.000000 7 H 4.338465 0.000000 8 H 4.284307 1.783377 0.000000 9 H 3.867676 1.781032 1.779560 0.000000 10 H 2.111234 6.195772 6.342100 5.645454 0.000000 11 H 2.120091 6.342434 5.978904 5.555643 1.783376 12 H 2.054107 5.645743 5.555246 4.632307 1.781027 13 H 2.476720 2.521669 2.533038 2.963876 4.475542 14 H 1.009115 4.475551 4.428276 4.359641 2.521636 11 12 13 14 11 H 0.000000 12 H 1.779566 0.000000 13 H 4.428293 4.359619 0.000000 14 H 2.533113 2.963882 2.206631 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.467949 -0.016259 0.026477 2 6 0 0.000002 0.113865 -0.016142 3 6 0 -2.467957 -0.016258 0.026439 4 7 0 1.159198 -0.635640 -0.027191 5 8 0 0.000007 1.342094 -0.014152 6 7 0 -1.159196 -0.635630 -0.027004 7 1 0 3.098004 -0.343178 -0.809945 8 1 0 2.989305 -0.239384 0.967088 9 1 0 2.316167 1.061572 -0.043472 10 1 0 -3.097767 -0.342869 -0.810292 11 1 0 -2.989599 -0.239716 0.966809 12 1 0 -2.316140 1.061596 -0.043091 13 1 0 1.103313 -1.641977 0.022606 14 1 0 -1.103319 -1.641993 0.022233 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8052535 2.1262002 1.7875421 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2205856277 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -303.877733342 A.U. after 7 cycles Convg = 0.6969D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000252880 RMS 0.000072740 Step number 15 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.91D+00 RLast= 1.80D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00013 0.00143 0.01787 0.01944 0.02331 Eigenvalues --- 0.03083 0.06175 0.07725 0.07857 0.08222 Eigenvalues --- 0.09224 0.15603 0.15856 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16291 0.16918 0.22014 Eigenvalues --- 0.23585 0.24998 0.33839 0.34465 0.34477 Eigenvalues --- 0.34726 0.34839 0.34948 0.38651 0.44884 Eigenvalues --- 0.46839 0.59573 0.60949 0.68640 0.79443 Eigenvalues --- 0.994211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 2 DIIS coeff's: 2.15004 -1.68846 0.53842 Cosine: 0.997 > 0.500 Length: 1.190 GDIIS step was calculated using 3 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01170168 RMS(Int)= 0.00008678 Iteration 2 RMS(Cart)= 0.00011503 RMS(Int)= 0.00002590 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002590 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73804 -0.00016 -0.00040 0.00002 -0.00038 2.73767 R2 2.07306 0.00002 0.00006 -0.00019 -0.00014 2.07293 R3 2.07556 -0.00002 -0.00003 0.00018 0.00014 2.07570 R4 2.06114 0.00004 0.00005 -0.00003 0.00002 2.06116 R5 2.60865 -0.00025 -0.00038 0.00024 -0.00014 2.60851 R6 2.32102 -0.00001 0.00011 -0.00008 0.00003 2.32105 R7 2.60864 -0.00025 -0.00038 0.00023 -0.00016 2.60849 R8 2.73804 -0.00016 -0.00040 0.00002 -0.00038 2.73765 R9 2.07307 0.00002 0.00006 -0.00018 -0.00013 2.07294 R10 2.07555 -0.00002 -0.00003 0.00017 0.00014 2.07569 R11 2.06115 0.00004 0.00005 -0.00003 0.00002 2.06116 R12 1.90695 0.00006 -0.00015 -0.00015 -0.00030 1.90665 R13 1.90695 0.00006 -0.00015 -0.00015 -0.00030 1.90665 A1 1.94244 -0.00004 -0.00036 -0.00112 -0.00148 1.94096 A2 1.95372 0.00001 0.00026 0.00097 0.00123 1.95495 A3 1.86958 0.00001 0.00032 0.00034 0.00066 1.87024 A4 1.89631 0.00001 -0.00000 0.00004 0.00004 1.89635 A5 1.90235 0.00000 -0.00048 -0.00008 -0.00056 1.90180 A6 1.89835 -0.00000 0.00026 -0.00016 0.00010 1.89845 A7 2.14475 -0.00007 -0.00010 0.00009 -0.00001 2.14474 A8 1.99358 0.00014 0.00019 -0.00021 -0.00002 1.99356 A9 2.14475 -0.00007 -0.00010 0.00009 -0.00001 2.14474 A10 1.94247 -0.00003 -0.00035 -0.00109 -0.00144 1.94103 A11 1.95369 0.00001 0.00025 0.00095 0.00119 1.95489 A12 1.86958 0.00001 0.00032 0.00033 0.00065 1.87023 A13 1.89631 0.00001 -0.00000 0.00004 0.00004 1.89635 A14 1.90234 0.00000 -0.00048 -0.00009 -0.00057 1.90177 A15 1.89836 -0.00000 0.00026 -0.00015 0.00011 1.89847 A16 2.12481 -0.00013 0.00006 -0.00019 -0.00021 2.12460 A17 2.06519 0.00005 -0.00041 -0.00090 -0.00139 2.06381 A18 2.08811 0.00008 -0.00001 -0.00075 -0.00084 2.08727 A19 2.12483 -0.00013 0.00006 -0.00016 -0.00017 2.12467 A20 2.08815 0.00008 0.00000 -0.00072 -0.00080 2.08735 A21 2.06522 0.00005 -0.00040 -0.00087 -0.00134 2.06388 D1 -2.18886 -0.00002 -0.00492 -0.01967 -0.02459 -2.21344 D2 1.06124 0.00001 -0.00110 -0.00000 -0.00111 1.06014 D3 1.96844 -0.00002 -0.00484 -0.01961 -0.02445 1.94399 D4 -1.06464 0.00001 -0.00102 0.00006 -0.00097 -1.06561 D5 -0.11100 -0.00003 -0.00551 -0.02019 -0.02570 -0.13670 D6 3.13910 0.00000 -0.00169 -0.00052 -0.00222 3.13688 D7 0.05177 0.00005 0.00213 0.00885 0.01098 0.06275 D8 3.08347 0.00002 -0.00176 -0.01108 -0.01285 3.07062 D9 -3.10530 0.00002 0.00216 0.00663 0.00879 -3.09651 D10 -0.07360 -0.00001 -0.00173 -0.01330 -0.01504 -0.08864 D11 3.10565 -0.00002 -0.00209 -0.00631 -0.00840 3.09725 D12 0.07297 0.00001 0.00162 0.01282 0.01444 0.08741 D13 -0.05142 -0.00005 -0.00206 -0.00853 -0.01059 -0.06201 D14 -3.08410 -0.00002 0.00165 0.01060 0.01225 -3.07185 D15 2.18815 0.00002 0.00478 0.01906 0.02383 2.21199 D16 -1.06098 -0.00001 0.00114 0.00018 0.00132 -1.05965 D17 -1.96914 0.00002 0.00470 0.01900 0.02370 -1.94545 D18 1.06491 -0.00001 0.00107 0.00012 0.00119 1.06610 D19 0.11030 0.00003 0.00537 0.01958 0.02494 0.13523 D20 -3.13883 -0.00000 0.00173 0.00069 0.00243 -3.13640 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.031146 0.001800 NO RMS Displacement 0.011704 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.471356 0.000000 3 C 4.934706 2.471387 0.000000 4 N 1.448710 1.380365 3.679504 0.000000 5 O 2.817202 1.228246 2.817249 2.292391 0.000000 6 N 3.679468 1.380353 1.448704 2.318247 2.292382 7 H 1.096946 3.236664 5.646412 2.109941 3.625117 8 H 1.098413 3.158540 5.529108 2.120855 3.509868 9 H 1.090719 2.504470 4.906333 2.054429 2.335842 10 H 5.646002 3.236301 1.096953 4.343002 3.624600 11 H 5.529616 3.159033 1.098407 4.277426 3.510573 12 H 4.906244 2.504428 1.090720 3.869128 2.335788 13 H 2.121398 2.073383 3.922517 1.008958 3.180945 14 H 3.922529 2.073415 2.121435 2.476289 3.180991 6 7 8 9 10 6 N 0.000000 7 H 4.343361 0.000000 8 H 4.276922 1.783406 0.000000 9 H 3.869155 1.780626 1.779691 0.000000 10 H 2.109993 6.216450 6.338091 5.656217 0.000000 11 H 2.120800 6.338781 5.951183 5.546835 1.783404 12 H 2.054418 5.656785 5.545987 4.636953 1.780619 13 H 2.476270 2.518715 2.533111 2.963461 4.478499 14 H 1.008955 4.478529 4.420957 4.360200 2.518677 11 12 13 14 11 H 0.000000 12 H 1.779704 0.000000 13 H 4.421011 4.360142 0.000000 14 H 2.533252 2.963476 2.205963 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.467342 -0.016578 0.032682 2 6 0 0.000006 0.114018 -0.020193 3 6 0 -2.467363 -0.016576 0.032599 4 7 0 1.159126 -0.635432 -0.033296 5 8 0 0.000018 1.342261 -0.017262 6 7 0 -1.159120 -0.635408 -0.032905 7 1 0 3.108464 -0.355130 -0.790505 8 1 0 2.975280 -0.228001 0.983372 9 1 0 2.318512 1.060470 -0.053834 10 1 0 -3.107987 -0.354497 -0.791245 11 1 0 -2.975903 -0.228688 0.982806 12 1 0 -2.318441 1.060529 -0.053055 13 1 0 1.102973 -1.641016 0.027070 14 1 0 -1.102989 -1.641055 0.026366 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8013128 2.1268040 1.7881604 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2386752767 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.877738106 A.U. after 9 cycles Convg = 0.4786D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000248961 RMS 0.000088098 Step number 16 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 6.91D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00000 0.00112 0.01787 0.01826 0.02340 Eigenvalues --- 0.03083 0.06137 0.07725 0.07852 0.08220 Eigenvalues --- 0.10839 0.15826 0.15914 0.16000 0.16000 Eigenvalues --- 0.16000 0.16113 0.16594 0.16897 0.22020 Eigenvalues --- 0.24468 0.24997 0.34231 0.34477 0.34686 Eigenvalues --- 0.34726 0.34839 0.34983 0.40374 0.46838 Eigenvalues --- 0.49751 0.59234 0.60949 0.68640 0.98270 Eigenvalues --- 3.103311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.381 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.64531 -0.64531 Cosine: 0.673 > 0.500 Length: 2.431 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01803206 RMS(Int)= 0.00021296 Iteration 2 RMS(Cart)= 0.00027459 RMS(Int)= 0.00008031 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008031 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73767 0.00002 -0.00024 -0.00023 -0.00047 2.73719 R2 2.07293 -0.00000 -0.00009 -0.00015 -0.00024 2.07269 R3 2.07570 0.00000 0.00009 0.00015 0.00024 2.07594 R4 2.06116 0.00003 0.00001 0.00001 0.00002 2.06118 R5 2.60851 -0.00009 -0.00009 -0.00002 -0.00011 2.60840 R6 2.32105 -0.00006 0.00002 -0.00001 0.00000 2.32105 R7 2.60849 -0.00009 -0.00010 -0.00003 -0.00013 2.60836 R8 2.73765 0.00002 -0.00025 -0.00024 -0.00048 2.73717 R9 2.07294 -0.00000 -0.00008 -0.00015 -0.00023 2.07271 R10 2.07569 0.00000 0.00009 0.00014 0.00023 2.07592 R11 2.06116 0.00003 0.00001 0.00001 0.00002 2.06118 R12 1.90665 0.00025 -0.00019 -0.00020 -0.00040 1.90626 R13 1.90665 0.00025 -0.00020 -0.00021 -0.00040 1.90625 A1 1.94096 -0.00002 -0.00095 -0.00135 -0.00230 1.93865 A2 1.95495 0.00002 0.00079 0.00112 0.00191 1.95686 A3 1.87024 -0.00003 0.00043 0.00053 0.00095 1.87120 A4 1.89635 0.00001 0.00003 0.00005 0.00008 1.89643 A5 1.90180 0.00007 -0.00036 -0.00033 -0.00069 1.90110 A6 1.89845 -0.00004 0.00006 -0.00003 0.00003 1.89848 A7 2.14474 -0.00009 -0.00000 -0.00000 -0.00001 2.14473 A8 1.99356 0.00018 -0.00001 -0.00004 -0.00005 1.99350 A9 2.14474 -0.00009 -0.00000 0.00000 -0.00001 2.14474 A10 1.94103 -0.00002 -0.00093 -0.00131 -0.00224 1.93879 A11 1.95489 0.00002 0.00077 0.00108 0.00185 1.95674 A12 1.87023 -0.00003 0.00042 0.00052 0.00094 1.87118 A13 1.89635 0.00001 0.00002 0.00005 0.00007 1.89642 A14 1.90177 0.00007 -0.00037 -0.00034 -0.00071 1.90106 A15 1.89847 -0.00004 0.00007 -0.00001 0.00006 1.89853 A16 2.12460 -0.00024 -0.00014 -0.00038 -0.00076 2.12383 A17 2.06381 0.00013 -0.00089 -0.00125 -0.00239 2.06141 A18 2.08727 0.00010 -0.00054 -0.00087 -0.00167 2.08561 A19 2.12467 -0.00024 -0.00011 -0.00034 -0.00067 2.12399 A20 2.08735 0.00010 -0.00051 -0.00082 -0.00157 2.08578 A21 2.06388 0.00013 -0.00087 -0.00120 -0.00230 2.06158 D1 -2.21344 -0.00004 -0.01587 -0.02210 -0.03795 -2.25140 D2 1.06014 -0.00001 -0.00071 -0.00018 -0.00091 1.05923 D3 1.94399 -0.00005 -0.01578 -0.02199 -0.03775 1.90624 D4 -1.06561 -0.00002 -0.00063 -0.00007 -0.00071 -1.06633 D5 -0.13670 0.00001 -0.01658 -0.02294 -0.03951 -0.17622 D6 3.13688 0.00004 -0.00143 -0.00103 -0.00247 3.13441 D7 0.06275 0.00009 0.00708 0.01028 0.01736 0.08011 D8 3.07062 0.00006 -0.00829 -0.01195 -0.02023 3.05039 D9 -3.09651 -0.00001 0.00567 0.00802 0.01369 -3.08282 D10 -0.08864 -0.00004 -0.00970 -0.01421 -0.02391 -0.11255 D11 3.09725 0.00001 -0.00542 -0.00767 -0.01308 3.08417 D12 0.08741 0.00004 0.00932 0.01366 0.02297 0.11038 D13 -0.06201 -0.00009 -0.00683 -0.00993 -0.01676 -0.07877 D14 -3.07185 -0.00006 0.00790 0.01139 0.01929 -3.05255 D15 2.21199 0.00004 0.01538 0.02140 0.03677 2.24876 D16 -1.05965 0.00001 0.00085 0.00039 0.00125 -1.05840 D17 -1.94545 0.00005 0.01529 0.02130 0.03657 -1.90887 D18 1.06610 0.00002 0.00077 0.00028 0.00105 1.06715 D19 0.13523 -0.00001 0.01609 0.02224 0.03833 0.17356 D20 -3.13640 -0.00004 0.00157 0.00122 0.00280 -3.13360 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.048799 0.001800 NO RMS Displacement 0.018041 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470560 0.000000 3 C 4.932320 2.470637 0.000000 4 N 1.448460 1.380306 3.678579 0.000000 5 O 2.816654 1.228247 2.816766 2.292335 0.000000 6 N 3.678492 1.380283 1.448448 2.318099 2.292318 7 H 1.096818 3.245632 5.658606 2.108007 3.639418 8 H 1.098542 3.145721 5.507981 2.122062 3.491725 9 H 1.090729 2.507341 4.909054 2.054922 2.340042 10 H 5.657892 3.245016 1.096832 4.350019 3.638533 11 H 5.508920 3.146649 1.098530 4.266201 3.493046 12 H 4.908848 2.507248 1.090730 3.871536 2.339919 13 H 2.119548 2.072184 3.920096 1.008747 3.179564 14 H 3.920123 2.072263 2.119635 2.475589 3.179671 6 7 8 9 10 6 N 0.000000 7 H 4.350629 0.000000 8 H 4.265253 1.783457 0.000000 9 H 3.871601 1.780090 1.779825 0.000000 10 H 2.108103 6.247112 6.330550 5.672560 0.000000 11 H 2.121960 6.331790 5.907209 5.532870 1.783453 12 H 2.054898 5.673513 5.531269 4.644490 1.780077 13 H 2.475541 2.514260 2.532877 2.962761 4.482700 14 H 1.008743 4.482753 4.409040 4.361036 2.514235 11 12 13 14 11 H 0.000000 12 H 1.779849 0.000000 13 H 4.409150 4.360902 0.000000 14 H 2.533140 2.962797 2.204762 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.466134 -0.016920 0.042370 2 6 0 0.000016 0.114165 -0.026475 3 6 0 -2.466186 -0.016914 0.042217 4 7 0 1.159056 -0.635234 -0.042900 5 8 0 0.000042 1.342405 -0.022156 6 7 0 -1.159043 -0.635181 -0.042191 7 1 0 3.123966 -0.372903 -0.759842 8 1 0 2.953023 -0.210315 1.007943 9 1 0 2.322326 1.058524 -0.069110 10 1 0 -3.123146 -0.371771 -0.761225 11 1 0 -2.954186 -0.211566 1.006963 12 1 0 -2.322163 1.058663 -0.067712 13 1 0 1.102361 -1.639430 0.034215 14 1 0 -1.102400 -1.639522 0.032986 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7933986 2.1279969 1.7893787 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2694128506 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.877745283 A.U. after 10 cycles Convg = 0.4562D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000530325 RMS 0.000169287 Step number 17 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 1.07D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00001 0.00087 0.01655 0.01787 0.02357 Eigenvalues --- 0.03082 0.06000 0.07724 0.07838 0.08217 Eigenvalues --- 0.10601 0.15281 0.15807 0.15860 0.16000 Eigenvalues --- 0.16000 0.16000 0.16338 0.16805 0.22032 Eigenvalues --- 0.23600 0.24996 0.33625 0.34477 0.34545 Eigenvalues --- 0.34726 0.34839 0.34953 0.37716 0.46837 Eigenvalues --- 0.49795 0.58370 0.60949 0.68640 0.97410 Eigenvalues --- 8.895151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.463 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07880103 RMS(Int)= 0.00388371 Iteration 2 RMS(Cart)= 0.00508364 RMS(Int)= 0.00098903 Iteration 3 RMS(Cart)= 0.00001417 RMS(Int)= 0.00098897 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098897 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73719 0.00029 0.00000 -0.00021 -0.00021 2.73698 R2 2.07269 -0.00003 0.00000 -0.00161 -0.00161 2.07107 R3 2.07594 0.00003 0.00000 0.00149 0.00149 2.07744 R4 2.06118 0.00002 0.00000 -0.00025 -0.00025 2.06092 R5 2.60840 0.00016 0.00000 0.00167 0.00167 2.61007 R6 2.32105 -0.00013 0.00000 -0.00055 -0.00055 2.32050 R7 2.60836 0.00015 0.00000 0.00158 0.00158 2.60994 R8 2.73717 0.00028 0.00000 -0.00026 -0.00026 2.73691 R9 2.07271 -0.00003 0.00000 -0.00156 -0.00156 2.07115 R10 2.07592 0.00003 0.00000 0.00145 0.00145 2.07737 R11 2.06118 0.00002 0.00000 -0.00025 -0.00025 2.06093 R12 1.90626 0.00053 0.00000 -0.00162 -0.00162 1.90464 R13 1.90625 0.00053 0.00000 -0.00164 -0.00164 1.90461 A1 1.93865 0.00001 0.00000 -0.01018 -0.01017 1.92848 A2 1.95686 0.00002 0.00000 0.00865 0.00865 1.96551 A3 1.87120 -0.00008 0.00000 0.00343 0.00341 1.87461 A4 1.89643 0.00000 0.00000 0.00036 0.00038 1.89681 A5 1.90110 0.00016 0.00000 -0.00112 -0.00113 1.89998 A6 1.89848 -0.00009 0.00000 -0.00120 -0.00124 1.89724 A7 2.14473 -0.00012 0.00000 0.00086 0.00082 2.14556 A8 1.99350 0.00024 0.00000 -0.00202 -0.00205 1.99145 A9 2.14474 -0.00012 0.00000 0.00087 0.00083 2.14557 A10 1.93879 0.00001 0.00000 -0.00992 -0.00991 1.92888 A11 1.95674 0.00002 0.00000 0.00842 0.00842 1.96516 A12 1.87118 -0.00009 0.00000 0.00339 0.00337 1.87455 A13 1.89642 0.00000 0.00000 0.00034 0.00036 1.89678 A14 1.90106 0.00016 0.00000 -0.00120 -0.00120 1.89986 A15 1.89853 -0.00009 0.00000 -0.00111 -0.00114 1.89739 A16 2.12383 -0.00038 0.00000 -0.00275 -0.00577 2.11806 A17 2.06141 0.00025 0.00000 -0.01020 -0.01328 2.04813 A18 2.08561 0.00013 0.00000 -0.00832 -0.01146 2.07414 A19 2.12399 -0.00038 0.00000 -0.00234 -0.00510 2.11889 A20 2.08578 0.00013 0.00000 -0.00783 -0.01069 2.07510 A21 2.06158 0.00025 0.00000 -0.00972 -0.01253 2.04905 D1 -2.25140 -0.00007 0.00000 -0.17169 -0.17151 -2.42291 D2 1.05923 -0.00004 0.00000 -0.02634 -0.02655 1.03268 D3 1.90624 -0.00009 0.00000 -0.17096 -0.17075 1.73549 D4 -1.06633 -0.00006 0.00000 -0.02561 -0.02579 -1.09211 D5 -0.17622 0.00007 0.00000 -0.17673 -0.17654 -0.35276 D6 3.13441 0.00010 0.00000 -0.03138 -0.03159 3.10282 D7 0.08011 0.00014 0.00000 0.06448 0.06434 0.14446 D8 3.05039 0.00011 0.00000 -0.08301 -0.08287 2.96751 D9 -3.08282 -0.00005 0.00000 0.04946 0.04933 -3.03350 D10 -0.11255 -0.00008 0.00000 -0.09802 -0.09789 -0.21044 D11 3.08417 0.00005 0.00000 -0.04683 -0.04672 3.03745 D12 0.11038 0.00007 0.00000 0.09404 0.09393 0.20431 D13 -0.07877 -0.00014 0.00000 -0.06185 -0.06173 -0.14051 D14 -3.05255 -0.00012 0.00000 0.07902 0.07891 -2.97364 D15 2.24876 0.00007 0.00000 0.16661 0.16644 2.41520 D16 -1.05840 0.00004 0.00000 0.02778 0.02796 -1.03044 D17 -1.90887 0.00009 0.00000 0.16588 0.16568 -1.74319 D18 1.06715 0.00006 0.00000 0.02705 0.02721 1.09436 D19 0.17356 -0.00007 0.00000 0.17160 0.17144 0.34500 D20 -3.13360 -0.00010 0.00000 0.03278 0.03296 -3.10064 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.216212 0.001800 NO RMS Displacement 0.078925 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.467236 0.000000 3 C 4.921175 2.467719 0.000000 4 N 1.448346 1.381188 3.675148 0.000000 5 O 2.814692 1.227957 2.815340 2.293383 0.000000 6 N 3.674664 1.381120 1.448309 2.318001 2.293333 7 H 1.095966 3.282398 5.701318 2.100076 3.702449 8 H 1.099332 3.085522 5.413788 2.128564 3.402402 9 H 1.090594 2.527258 4.931047 2.057226 2.371489 10 H 5.699593 3.281099 1.096007 4.375555 3.700534 11 H 5.416769 3.088675 1.099298 4.217508 3.406856 12 H 4.929893 2.526755 1.090599 3.888531 2.370766 13 H 2.110645 2.065549 3.906121 1.007890 3.171734 14 H 3.906255 2.066039 2.111164 2.470777 3.172368 6 7 8 9 10 6 N 0.000000 7 H 4.376858 0.000000 8 H 4.214300 1.783652 0.000000 9 H 3.888930 1.778570 1.779570 0.000000 10 H 2.100361 6.359054 6.284223 5.747007 0.000000 11 H 2.128263 6.287703 5.713424 5.480791 1.783637 12 H 2.057157 5.748845 5.475334 4.698095 1.778535 13 H 2.470487 2.486103 2.538202 2.958594 4.487750 14 H 1.007876 4.487805 4.357152 4.366902 2.486416 11 12 13 14 11 H 0.000000 12 H 1.779640 0.000000 13 H 4.357564 4.366184 0.000000 14 H 2.539247 2.958841 2.195086 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.460437 -0.018741 0.077163 2 6 0 0.000105 0.115848 -0.048958 3 6 0 -2.460738 -0.018691 0.076686 4 7 0 1.159033 -0.634929 -0.078941 5 8 0 0.000245 1.343765 -0.039130 6 7 0 -1.158967 -0.634664 -0.076833 7 1 0 3.180442 -0.460641 -0.621019 8 1 0 2.854817 -0.116810 1.098621 9 1 0 2.349508 1.041143 -0.154646 10 1 0 -3.178610 -0.457577 -0.625646 11 1 0 -2.858605 -0.120562 1.096382 12 1 0 -2.348586 1.042009 -0.150787 13 1 0 1.097434 -1.630246 0.067319 14 1 0 -1.097649 -1.630782 0.063889 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7374018 2.1330436 1.7947878 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.3325054959 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.877740540 A.U. after 11 cycles Convg = 0.8392D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001848998 RMS 0.000582257 Step number 18 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.36D-01 RLast= 4.74D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00034 0.00096 0.01651 0.01787 0.02464 Eigenvalues --- 0.03082 0.05989 0.07713 0.07860 0.08214 Eigenvalues --- 0.10598 0.15295 0.15539 0.15804 0.16000 Eigenvalues --- 0.16000 0.16000 0.16148 0.16902 0.22113 Eigenvalues --- 0.23433 0.24988 0.33659 0.34477 0.34535 Eigenvalues --- 0.34726 0.34839 0.34969 0.37986 0.46838 Eigenvalues --- 0.49754 0.58529 0.60949 0.68642 0.97410 Eigenvalues --- 8.969221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.069 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04611898 RMS(Int)= 0.00136703 Iteration 2 RMS(Cart)= 0.00178325 RMS(Int)= 0.00043863 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00043863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043863 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73698 0.00106 0.00000 0.00065 0.00065 2.73762 R2 2.07107 -0.00003 0.00000 0.00085 0.00085 2.07193 R3 2.07744 -0.00004 0.00000 -0.00087 -0.00087 2.07657 R4 2.06092 0.00007 0.00000 0.00008 0.00008 2.06100 R5 2.61007 0.00072 0.00000 -0.00045 -0.00045 2.60962 R6 2.32050 -0.00053 0.00000 0.00018 0.00018 2.32068 R7 2.60994 0.00062 0.00000 -0.00043 -0.00043 2.60951 R8 2.73691 0.00102 0.00000 0.00065 0.00065 2.73756 R9 2.07115 -0.00003 0.00000 0.00082 0.00082 2.07197 R10 2.07737 -0.00003 0.00000 -0.00084 -0.00084 2.07653 R11 2.06093 0.00007 0.00000 0.00008 0.00008 2.06101 R12 1.90464 0.00185 0.00000 0.00107 0.00107 1.90570 R13 1.90461 0.00182 0.00000 0.00107 0.00107 1.90567 A1 1.92848 -0.00002 0.00000 0.00560 0.00561 1.93409 A2 1.96551 -0.00012 0.00000 -0.00522 -0.00523 1.96028 A3 1.87461 0.00006 0.00000 -0.00131 -0.00132 1.87329 A4 1.89681 0.00007 0.00000 -0.00021 -0.00020 1.89661 A5 1.89998 0.00032 0.00000 0.00080 0.00080 1.90078 A6 1.89724 -0.00030 0.00000 0.00042 0.00041 1.89766 A7 2.14556 -0.00051 0.00000 -0.00043 -0.00045 2.14511 A8 1.99145 0.00101 0.00000 0.00121 0.00119 1.99264 A9 2.14557 -0.00052 0.00000 -0.00044 -0.00046 2.14512 A10 1.92888 -0.00002 0.00000 0.00544 0.00545 1.93433 A11 1.96516 -0.00011 0.00000 -0.00507 -0.00507 1.96008 A12 1.87455 0.00004 0.00000 -0.00132 -0.00133 1.87323 A13 1.89678 0.00007 0.00000 -0.00019 -0.00018 1.89660 A14 1.89986 0.00033 0.00000 0.00086 0.00086 1.90072 A15 1.89739 -0.00030 0.00000 0.00036 0.00036 1.89775 A16 2.11806 -0.00130 0.00000 0.00587 0.00451 2.12257 A17 2.04813 0.00081 0.00000 0.01086 0.00949 2.05762 A18 2.07414 0.00047 0.00000 0.00962 0.00824 2.08238 A19 2.11889 -0.00130 0.00000 0.00528 0.00403 2.12292 A20 2.07510 0.00048 0.00000 0.00895 0.00768 2.08278 A21 2.04905 0.00081 0.00000 0.01020 0.00895 2.05799 D1 -2.42291 -0.00013 0.00000 0.09754 0.09760 -2.32531 D2 1.03268 -0.00015 0.00000 0.00203 0.00197 1.03465 D3 1.73549 -0.00011 0.00000 0.09740 0.09747 1.83296 D4 -1.09211 -0.00014 0.00000 0.00190 0.00184 -1.09027 D5 -0.35276 0.00029 0.00000 0.10087 0.10093 -0.25183 D6 3.10282 0.00026 0.00000 0.00536 0.00530 3.10812 D7 0.14446 0.00031 0.00000 -0.04373 -0.04376 0.10070 D8 2.96751 0.00039 0.00000 0.05336 0.05340 3.02091 D9 -3.03350 -0.00023 0.00000 -0.03371 -0.03375 -3.06724 D10 -0.21044 -0.00015 0.00000 0.06338 0.06341 -0.14703 D11 3.03745 0.00022 0.00000 0.03212 0.03215 3.06960 D12 0.20431 0.00014 0.00000 -0.06100 -0.06103 0.14328 D13 -0.14051 -0.00031 0.00000 0.04213 0.04216 -0.09835 D14 -2.97364 -0.00040 0.00000 -0.05099 -0.05101 -3.02466 D15 2.41520 0.00012 0.00000 -0.09451 -0.09456 2.32064 D16 -1.03044 0.00015 0.00000 -0.00292 -0.00286 -1.03330 D17 -1.74319 0.00011 0.00000 -0.09436 -0.09443 -1.83762 D18 1.09436 0.00014 0.00000 -0.00277 -0.00272 1.09163 D19 0.34500 -0.00029 0.00000 -0.09781 -0.09787 0.24713 D20 -3.10064 -0.00026 0.00000 -0.00622 -0.00616 -3.10680 Item Value Threshold Converged? Maximum Force 0.001849 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.128811 0.001800 NO RMS Displacement 0.046048 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.470447 0.000000 3 C 4.930873 2.470610 0.000000 4 N 1.448688 1.380951 3.678531 0.000000 5 O 2.817093 1.228050 2.817332 2.292975 0.000000 6 N 3.678343 1.380894 1.448653 2.318505 2.292928 7 H 1.096417 3.263310 5.679320 2.104682 3.670375 8 H 1.098874 3.121436 5.474034 2.124893 3.453311 9 H 1.090635 2.516516 4.920396 2.056586 2.354048 10 H 5.678148 3.262314 1.096441 4.361604 3.668941 11 H 5.475758 3.123160 1.098855 4.248359 3.455774 12 H 4.919852 2.516212 1.090639 3.879650 2.353634 13 H 2.117212 2.070640 3.916820 1.008454 3.177587 14 H 3.916882 2.070810 2.117397 2.474472 3.177820 6 7 8 9 10 6 N 0.000000 7 H 4.362578 0.000000 8 H 4.246595 1.783518 0.000000 9 H 3.879876 1.779478 1.779494 0.000000 10 H 2.104841 6.296222 6.316627 5.705282 0.000000 11 H 2.124710 6.318787 5.834056 5.515249 1.783512 12 H 2.056511 5.706698 5.512173 4.668167 1.779467 13 H 2.474371 2.499591 2.540690 2.962236 4.484779 14 H 1.008440 4.484851 4.393533 4.365392 2.499632 11 12 13 14 11 H 0.000000 12 H 1.779539 0.000000 13 H 4.393751 4.365059 0.000000 14 H 2.541183 2.962286 2.202196 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.465381 -0.017690 0.053265 2 6 0 0.000032 0.115108 -0.033472 3 6 0 -2.465492 -0.017682 0.052992 4 7 0 1.159267 -0.635062 -0.054511 5 8 0 0.000089 1.343142 -0.027222 6 7 0 -1.159238 -0.634938 -0.053265 7 1 0 3.148774 -0.416761 -0.705582 8 1 0 2.915958 -0.164890 1.044646 9 1 0 2.334311 1.051643 -0.116531 10 1 0 -3.147447 -0.414820 -0.708192 11 1 0 -2.918097 -0.167157 1.043087 12 1 0 -2.333855 1.052015 -0.114082 13 1 0 1.101055 -1.636691 0.047130 14 1 0 -1.101140 -1.636895 0.045014 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7763046 2.1281329 1.7898446 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2366629882 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.877754481 A.U. after 10 cycles Convg = 0.7373D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000936145 RMS 0.000302536 Step number 19 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.93D-01 RLast= 2.76D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00009 0.00041 0.01787 0.01956 0.02385 Eigenvalues --- 0.03082 0.06082 0.07723 0.07793 0.08212 Eigenvalues --- 0.08585 0.14036 0.15715 0.15771 0.16000 Eigenvalues --- 0.16000 0.16000 0.16245 0.16387 0.21525 Eigenvalues --- 0.22054 0.24994 0.32666 0.34477 0.34480 Eigenvalues --- 0.34726 0.34839 0.34941 0.37301 0.46837 Eigenvalues --- 0.49016 0.57884 0.60948 0.68632 0.96540 Eigenvalues --- 1.701081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.657 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.10094 -0.10094 Cosine: 0.657 > 0.500 Length: 1.474 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01667539 RMS(Int)= 0.00042313 Iteration 2 RMS(Cart)= 0.00061884 RMS(Int)= 0.00025586 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00025586 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73762 0.00028 0.00007 0.00498 0.00504 2.74267 R2 2.07193 -0.00002 0.00009 -0.00098 -0.00089 2.07104 R3 2.07657 0.00002 -0.00009 0.00054 0.00045 2.07702 R4 2.06100 0.00006 0.00001 -0.00049 -0.00048 2.06052 R5 2.60962 -0.00005 -0.00005 0.00517 0.00512 2.61474 R6 2.32068 -0.00022 0.00002 -0.00156 -0.00154 2.31914 R7 2.60951 -0.00007 -0.00004 0.00499 0.00495 2.61446 R8 2.73756 0.00028 0.00007 0.00485 0.00491 2.74247 R9 2.07197 -0.00002 0.00008 -0.00098 -0.00090 2.07108 R10 2.07653 0.00002 -0.00008 0.00054 0.00046 2.07699 R11 2.06101 0.00006 0.00001 -0.00048 -0.00047 2.06054 R12 1.90570 0.00094 0.00011 0.00279 0.00289 1.90860 R13 1.90567 0.00093 0.00011 0.00272 0.00283 1.90850 A1 1.93409 -0.00001 0.00057 -0.00099 -0.00042 1.93366 A2 1.96028 0.00003 -0.00053 -0.00087 -0.00140 1.95888 A3 1.87329 -0.00017 -0.00013 0.00044 0.00030 1.87360 A4 1.89661 0.00002 -0.00002 0.00059 0.00057 1.89718 A5 1.90078 0.00028 0.00008 0.00441 0.00449 1.90527 A6 1.89766 -0.00015 0.00004 -0.00346 -0.00342 1.89424 A7 2.14511 -0.00027 -0.00005 -0.00005 -0.00013 2.14498 A8 1.99264 0.00053 0.00012 -0.00023 -0.00014 1.99250 A9 2.14512 -0.00027 -0.00005 -0.00005 -0.00012 2.14500 A10 1.93433 -0.00001 0.00055 -0.00093 -0.00038 1.93395 A11 1.96008 0.00003 -0.00051 -0.00085 -0.00137 1.95872 A12 1.87323 -0.00017 -0.00013 0.00029 0.00015 1.87337 A13 1.89660 0.00002 -0.00002 0.00059 0.00057 1.89717 A14 1.90072 0.00028 0.00009 0.00446 0.00454 1.90526 A15 1.89775 -0.00014 0.00004 -0.00343 -0.00339 1.89435 A16 2.12257 -0.00078 0.00046 -0.00831 -0.00861 2.11396 A17 2.05762 0.00045 0.00096 -0.00088 -0.00071 2.05691 A18 2.08238 0.00031 0.00083 -0.00505 -0.00498 2.07740 A19 2.12292 -0.00078 0.00041 -0.00807 -0.00840 2.11452 A20 2.08278 0.00031 0.00078 -0.00487 -0.00484 2.07794 A21 2.05799 0.00045 0.00090 -0.00071 -0.00057 2.05742 D1 -2.32531 -0.00009 0.00985 -0.01900 -0.00914 -2.33445 D2 1.03465 -0.00003 0.00020 0.05590 0.05609 1.09073 D3 1.83296 -0.00013 0.00984 -0.01844 -0.00859 1.82437 D4 -1.09027 -0.00008 0.00019 0.05646 0.05664 -1.03363 D5 -0.25183 0.00014 0.01019 -0.01395 -0.00375 -0.25559 D6 3.10812 0.00020 0.00053 0.06095 0.06147 -3.11359 D7 0.10070 0.00027 -0.00442 0.03130 0.02680 0.12750 D8 3.02091 0.00023 0.00539 -0.04414 -0.03866 2.98225 D9 -3.06724 -0.00007 -0.00341 0.01734 0.01385 -3.05340 D10 -0.14703 -0.00011 0.00640 -0.05810 -0.05162 -0.19865 D11 3.06960 0.00007 0.00324 -0.01721 -0.01388 3.05571 D12 0.14328 0.00011 -0.00616 0.05726 0.05102 0.19430 D13 -0.09835 -0.00027 0.00426 -0.03117 -0.02683 -0.12518 D14 -3.02466 -0.00023 -0.00515 0.04329 0.03806 -2.98660 D15 2.32064 0.00008 -0.00955 0.01813 0.00857 2.32921 D16 -1.03330 0.00003 -0.00029 -0.05580 -0.05608 -1.08937 D17 -1.83762 0.00013 -0.00953 0.01762 0.00808 -1.82954 D18 1.09163 0.00008 -0.00027 -0.05630 -0.05657 1.03506 D19 0.24713 -0.00014 -0.00988 0.01308 0.00320 0.25033 D20 -3.10680 -0.00019 -0.00062 -0.06084 -0.06145 3.11493 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000303 0.000300 NO Maximum Displacement 0.036881 0.001800 NO RMS Displacement 0.016862 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.469168 0.000000 3 C 4.927855 2.469344 0.000000 4 N 1.451356 1.383661 3.681570 0.000000 5 O 2.812078 1.227236 2.812418 2.294616 0.000000 6 N 3.681329 1.383513 1.451253 2.322874 2.294491 7 H 1.095945 3.265286 5.686305 2.106353 3.663838 8 H 1.099112 3.116355 5.460306 2.126448 3.449697 9 H 1.090378 2.511775 4.910903 2.058921 2.343720 10 H 5.684989 3.264140 1.095967 4.370844 3.662213 11 H 5.462299 3.118324 1.099096 4.244932 3.452633 12 H 4.910180 2.511351 1.090391 3.878624 2.343269 13 H 2.120419 2.071406 3.919303 1.009986 3.176749 14 H 3.919380 2.071552 2.120599 2.478202 3.177009 6 7 8 9 10 6 N 0.000000 7 H 4.371878 0.000000 8 H 4.242956 1.783693 0.000000 9 H 3.878880 1.781736 1.777296 0.000000 10 H 2.106484 6.316229 6.312421 5.705178 0.000000 11 H 2.126230 6.314869 5.807354 5.495016 1.783688 12 H 2.058679 5.706717 5.491305 4.652021 1.781762 13 H 2.478156 2.519621 2.524731 2.965434 4.502725 14 H 1.009936 4.502691 4.379360 4.364897 2.519696 11 12 13 14 11 H 0.000000 12 H 1.777367 0.000000 13 H 4.379507 4.364411 0.000000 14 H 2.525291 2.965394 2.204750 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.463858 -0.012559 0.063922 2 6 0 0.000024 0.112390 -0.039507 3 6 0 -2.463997 -0.012571 0.063663 4 7 0 1.161451 -0.639108 -0.068769 5 8 0 0.000127 1.339611 -0.033261 6 7 0 -1.161423 -0.638853 -0.067507 7 1 0 3.158847 -0.396081 -0.691722 8 1 0 2.902448 -0.171568 1.059111 9 1 0 2.326307 1.058518 -0.087070 10 1 0 -3.157381 -0.393732 -0.694677 11 1 0 -2.904904 -0.174324 1.057368 12 1 0 -2.325713 1.058886 -0.084019 13 1 0 1.102316 -1.638096 0.067603 14 1 0 -1.102432 -1.638325 0.064954 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7587595 2.1284408 1.7907644 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.1292246817 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.877742499 A.U. after 11 cycles Convg = 0.2367D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001485247 RMS 0.000370941 Step number 20 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.44D-01 RLast= 1.76D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00014 0.00124 0.01787 0.02017 0.02435 Eigenvalues --- 0.03082 0.06319 0.07707 0.07736 0.08161 Eigenvalues --- 0.08211 0.14097 0.15614 0.15847 0.16000 Eigenvalues --- 0.16000 0.16000 0.16279 0.16724 0.20436 Eigenvalues --- 0.22091 0.24986 0.27718 0.34400 0.34477 Eigenvalues --- 0.34726 0.34776 0.34839 0.34955 0.44001 Eigenvalues --- 0.46837 0.58187 0.60948 0.68616 0.69374 Eigenvalues --- 0.975521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.259 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01623044 RMS(Int)= 0.00014818 Iteration 2 RMS(Cart)= 0.00016211 RMS(Int)= 0.00000946 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000946 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74267 -0.00096 0.00000 -0.00285 -0.00285 2.73981 R2 2.07104 0.00013 0.00000 0.00026 0.00026 2.07130 R3 2.07702 -0.00009 0.00000 -0.00005 -0.00005 2.07697 R4 2.06052 0.00011 0.00000 0.00030 0.00030 2.06081 R5 2.61474 -0.00149 0.00000 -0.00281 -0.00281 2.61194 R6 2.31914 0.00032 0.00000 0.00070 0.00070 2.31984 R7 2.61446 -0.00147 0.00000 -0.00274 -0.00274 2.61172 R8 2.74247 -0.00093 0.00000 -0.00279 -0.00279 2.73968 R9 2.07108 0.00013 0.00000 0.00027 0.00027 2.07135 R10 2.07699 -0.00009 0.00000 -0.00007 -0.00007 2.07692 R11 2.06054 0.00011 0.00000 0.00029 0.00029 2.06083 R12 1.90860 -0.00027 0.00000 -0.00150 -0.00150 1.90710 R13 1.90850 -0.00025 0.00000 -0.00146 -0.00146 1.90704 A1 1.93366 0.00002 0.00000 -0.00138 -0.00138 1.93228 A2 1.95888 0.00014 0.00000 0.00254 0.00254 1.96142 A3 1.87360 -0.00044 0.00000 -0.00075 -0.00075 1.87285 A4 1.89718 -0.00001 0.00000 -0.00008 -0.00008 1.89710 A5 1.90527 0.00007 0.00000 -0.00197 -0.00197 1.90330 A6 1.89424 0.00021 0.00000 0.00157 0.00157 1.89581 A7 2.14498 -0.00007 0.00000 -0.00002 -0.00002 2.14496 A8 1.99250 0.00013 0.00000 0.00020 0.00019 1.99269 A9 2.14500 -0.00006 0.00000 -0.00002 -0.00002 2.14498 A10 1.93395 0.00003 0.00000 -0.00136 -0.00136 1.93260 A11 1.95872 0.00013 0.00000 0.00247 0.00247 1.96119 A12 1.87337 -0.00041 0.00000 -0.00063 -0.00063 1.87274 A13 1.89717 -0.00001 0.00000 -0.00010 -0.00010 1.89707 A14 1.90526 0.00006 0.00000 -0.00203 -0.00203 1.90323 A15 1.89435 0.00021 0.00000 0.00157 0.00157 1.89592 A16 2.11396 0.00011 0.00000 0.00324 0.00321 2.11717 A17 2.05691 -0.00021 0.00000 -0.00142 -0.00145 2.05546 A18 2.07740 0.00010 0.00000 0.00134 0.00132 2.07872 A19 2.11452 0.00010 0.00000 0.00322 0.00319 2.11771 A20 2.07794 0.00011 0.00000 0.00142 0.00139 2.07933 A21 2.05742 -0.00020 0.00000 -0.00134 -0.00137 2.05605 D1 -2.33445 0.00004 0.00000 -0.02538 -0.02538 -2.35983 D2 1.09073 0.00002 0.00000 -0.03810 -0.03810 1.05263 D3 1.82437 -0.00006 0.00000 -0.02606 -0.02606 1.79832 D4 -1.03363 -0.00008 0.00000 -0.03878 -0.03878 -1.07241 D5 -0.25559 -0.00012 0.00000 -0.02900 -0.02900 -0.28459 D6 -3.11359 -0.00014 0.00000 -0.04173 -0.04172 3.12787 D7 0.12750 0.00020 0.00000 -0.00162 -0.00162 0.12587 D8 2.98225 0.00017 0.00000 0.01083 0.01083 2.99308 D9 -3.05340 0.00015 0.00000 0.00289 0.00288 -3.05051 D10 -0.19865 0.00012 0.00000 0.01533 0.01534 -0.18331 D11 3.05571 -0.00015 0.00000 -0.00247 -0.00247 3.05325 D12 0.19430 -0.00013 0.00000 -0.01581 -0.01582 0.17848 D13 -0.12518 -0.00020 0.00000 0.00203 0.00204 -0.12314 D14 -2.98660 -0.00018 0.00000 -0.01131 -0.01131 -2.99791 D15 2.32921 -0.00005 0.00000 0.02473 0.02474 2.35395 D16 -1.08937 -0.00002 0.00000 0.03834 0.03834 -1.05104 D17 -1.82954 0.00005 0.00000 0.02537 0.02537 -1.80417 D18 1.03506 0.00008 0.00000 0.03897 0.03897 1.07403 D19 0.25033 0.00012 0.00000 0.02834 0.02835 0.27868 D20 3.11493 0.00015 0.00000 0.04195 0.04195 -3.12631 Item Value Threshold Converged? Maximum Force 0.001485 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.042953 0.001800 NO RMS Displacement 0.016230 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.468793 0.000000 3 C 4.926477 2.469009 0.000000 4 N 1.449847 1.382177 3.679011 0.000000 5 O 2.813567 1.227608 2.813912 2.293597 0.000000 6 N 3.678736 1.382061 1.449777 2.320554 2.293503 7 H 1.096085 3.270425 5.690022 2.104166 3.677410 8 H 1.099083 3.107887 5.449118 2.126863 3.435097 9 H 1.090535 2.516077 4.917251 2.057185 2.352366 10 H 5.688605 3.269209 1.096113 4.370786 3.675636 11 H 5.451349 3.110115 1.099061 4.237421 3.438355 12 H 4.916469 2.515641 1.090544 3.880465 2.351795 13 H 2.117535 2.070199 3.916035 1.009194 3.176199 14 H 3.916138 2.070429 2.117808 2.475896 3.176537 6 7 8 9 10 6 N 0.000000 7 H 4.371900 0.000000 8 H 4.235173 1.783730 0.000000 9 H 3.880751 1.780728 1.778404 0.000000 10 H 2.104349 6.326400 6.305520 5.716595 0.000000 11 H 2.126622 6.308211 5.784476 5.493167 1.783717 12 H 2.057056 5.718269 5.489064 4.665858 1.780718 13 H 2.475772 2.503413 2.536019 2.962812 4.494684 14 H 1.009163 4.494673 4.378742 4.365522 2.503551 11 12 13 14 11 H 0.000000 12 H 1.778467 0.000000 13 H 4.378912 4.365028 0.000000 14 H 2.536679 2.962890 2.202631 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.463161 -0.015112 0.065713 2 6 0 0.000038 0.113608 -0.041023 3 6 0 -2.463316 -0.015110 0.065403 4 7 0 1.160300 -0.637055 -0.067688 5 8 0 0.000127 1.341198 -0.034494 6 7 0 -1.160253 -0.636848 -0.066217 7 1 0 3.163990 -0.421160 -0.672777 8 1 0 2.890861 -0.150696 1.069044 9 1 0 2.333254 1.052278 -0.116135 10 1 0 -3.162409 -0.418613 -0.676161 11 1 0 -2.893615 -0.153746 1.067181 12 1 0 -2.332602 1.052798 -0.112845 13 1 0 1.101255 -1.636567 0.058652 14 1 0 -1.101374 -1.636878 0.055779 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7596599 2.1298852 1.7918740 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2242520636 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.877771029 A.U. after 10 cycles Convg = 0.4726D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000509501 RMS 0.000185530 Step number 21 out of a maximum of 64 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 3.00D-01 Eigenvalues --- 0.00028 0.00160 0.01787 0.01899 0.02424 Eigenvalues --- 0.03082 0.05668 0.07678 0.07726 0.08217 Eigenvalues --- 0.08378 0.14346 0.15649 0.15864 0.16000 Eigenvalues --- 0.16000 0.16000 0.16228 0.16932 0.22083 Eigenvalues --- 0.22660 0.24989 0.33676 0.34388 0.34477 Eigenvalues --- 0.34726 0.34839 0.34907 0.38879 0.41656 Eigenvalues --- 0.46837 0.57832 0.60948 0.68631 0.83501 Eigenvalues --- 0.984841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.301 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.12032 -0.12032 Cosine: 0.995 > 0.970 Length: 1.049 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00924090 RMS(Int)= 0.00004963 Iteration 2 RMS(Cart)= 0.00006934 RMS(Int)= 0.00000870 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000870 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73981 -0.00009 -0.00034 0.00015 -0.00019 2.73962 R2 2.07130 0.00001 0.00003 -0.00017 -0.00013 2.07117 R3 2.07697 -0.00002 -0.00001 0.00013 0.00012 2.07709 R4 2.06081 0.00007 0.00004 0.00002 0.00006 2.06087 R5 2.61194 -0.00050 -0.00034 -0.00010 -0.00044 2.61150 R6 2.31984 0.00008 0.00008 0.00008 0.00016 2.32001 R7 2.61172 -0.00051 -0.00033 -0.00013 -0.00046 2.61126 R8 2.73968 -0.00009 -0.00034 0.00014 -0.00019 2.73949 R9 2.07135 0.00002 0.00003 -0.00016 -0.00013 2.07123 R10 2.07692 -0.00002 -0.00001 0.00013 0.00012 2.07704 R11 2.06083 0.00007 0.00003 0.00002 0.00006 2.06089 R12 1.90710 0.00044 -0.00018 0.00033 0.00015 1.90725 R13 1.90704 0.00044 -0.00018 0.00032 0.00015 1.90719 A1 1.93228 -0.00000 -0.00017 -0.00076 -0.00092 1.93136 A2 1.96142 -0.00001 0.00031 0.00055 0.00086 1.96228 A3 1.87285 -0.00009 -0.00009 -0.00003 -0.00012 1.87272 A4 1.89710 0.00002 -0.00001 0.00011 0.00010 1.89720 A5 1.90330 0.00012 -0.00024 0.00056 0.00033 1.90363 A6 1.89581 -0.00004 0.00019 -0.00043 -0.00024 1.89557 A7 2.14496 -0.00020 -0.00000 -0.00028 -0.00029 2.14468 A8 1.99269 0.00038 0.00002 0.00042 0.00044 1.99313 A9 2.14498 -0.00019 -0.00000 -0.00026 -0.00027 2.14471 A10 1.93260 0.00000 -0.00016 -0.00072 -0.00088 1.93172 A11 1.96119 -0.00001 0.00030 0.00053 0.00082 1.96201 A12 1.87274 -0.00009 -0.00008 -0.00004 -0.00012 1.87262 A13 1.89707 0.00002 -0.00001 0.00011 0.00010 1.89717 A14 1.90323 0.00012 -0.00024 0.00055 0.00030 1.90354 A15 1.89592 -0.00004 0.00019 -0.00041 -0.00022 1.89570 A16 2.11717 -0.00040 0.00039 -0.00138 -0.00102 2.11615 A17 2.05546 0.00020 -0.00017 -0.00094 -0.00114 2.05432 A18 2.07872 0.00018 0.00016 -0.00106 -0.00093 2.07779 A19 2.11771 -0.00039 0.00038 -0.00130 -0.00094 2.11678 A20 2.07933 0.00018 0.00017 -0.00096 -0.00082 2.07851 A21 2.05605 0.00020 -0.00016 -0.00085 -0.00104 2.05501 D1 -2.35983 -0.00005 -0.00305 -0.01605 -0.01910 -2.37893 D2 1.05263 -0.00004 -0.00458 -0.00180 -0.00639 1.04624 D3 1.79832 -0.00007 -0.00314 -0.01604 -0.01917 1.77914 D4 -1.07241 -0.00006 -0.00467 -0.00179 -0.00646 -1.07887 D5 -0.28459 0.00004 -0.00349 -0.01581 -0.01930 -0.30389 D6 3.12787 0.00005 -0.00502 -0.00157 -0.00659 3.12128 D7 0.12587 0.00020 -0.00020 0.00941 0.00921 0.13508 D8 2.99308 0.00019 0.00130 -0.00501 -0.00370 2.98938 D9 -3.05051 -0.00004 0.00035 0.00528 0.00563 -3.04489 D10 -0.18331 -0.00005 0.00185 -0.00913 -0.00729 -0.19059 D11 3.05325 0.00004 -0.00030 -0.00509 -0.00539 3.04786 D12 0.17848 0.00004 -0.00190 0.00852 0.00662 0.18509 D13 -0.12314 -0.00020 0.00025 -0.00922 -0.00897 -0.13211 D14 -2.99791 -0.00020 -0.00136 0.00440 0.00304 -2.99488 D15 2.35395 0.00004 0.00298 0.01541 0.01839 2.37234 D16 -1.05104 0.00004 0.00461 0.00196 0.00657 -1.04447 D17 -1.80417 0.00006 0.00305 0.01540 0.01845 -1.78571 D18 1.07403 0.00006 0.00469 0.00195 0.00664 1.08067 D19 0.27868 -0.00005 0.00341 0.01518 0.01859 0.29727 D20 -3.12631 -0.00005 0.00505 0.00173 0.00677 -3.11954 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.026945 0.001800 NO RMS Displacement 0.009247 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.467794 0.000000 3 C 4.924026 2.468060 0.000000 4 N 1.449746 1.381945 3.678177 0.000000 5 O 2.812351 1.227695 2.812780 2.293287 0.000000 6 N 3.677848 1.381817 1.449676 2.320483 2.293193 7 H 1.096014 3.273965 5.693842 2.103372 3.682957 8 H 1.099149 3.100324 5.437025 2.127420 3.424465 9 H 1.090566 2.517314 4.917648 2.057030 2.354168 10 H 5.692296 3.272653 1.096047 4.373475 3.681024 11 H 5.439548 3.102865 1.099124 4.231329 3.428218 12 H 4.916729 2.516817 1.090574 3.881209 2.353518 13 H 2.116807 2.069508 3.914850 1.009273 3.175506 14 H 3.914979 2.069792 2.117142 2.475831 3.175920 6 7 8 9 10 6 N 0.000000 7 H 4.374655 0.000000 8 H 4.228795 1.783792 0.000000 9 H 3.881533 1.780903 1.778328 0.000000 10 H 2.103589 6.338261 6.298986 5.723057 0.000000 11 H 2.127152 6.301967 5.760909 5.484976 1.783775 12 H 2.056904 5.724871 5.480281 4.668823 1.780880 13 H 2.475680 2.499649 2.537908 2.962305 4.495422 14 H 1.009241 4.495357 4.373850 4.365885 2.499849 11 12 13 14 11 H 0.000000 12 H 1.778400 0.000000 13 H 4.373973 4.365317 0.000000 14 H 2.538672 2.962419 2.202464 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.461919 -0.014752 0.070192 2 6 0 0.000047 0.113093 -0.043165 3 6 0 -2.462107 -0.014742 0.069861 4 7 0 1.160268 -0.637142 -0.071577 5 8 0 0.000161 1.340776 -0.037564 6 7 0 -1.160215 -0.636902 -0.069970 7 1 0 3.169980 -0.429369 -0.656436 8 1 0 2.878895 -0.139802 1.079460 9 1 0 2.334791 1.050783 -0.124247 10 1 0 -3.168279 -0.426464 -0.660293 11 1 0 -2.882013 -0.143310 1.077443 12 1 0 -2.334030 1.051428 -0.120481 13 1 0 1.101155 -1.636191 0.058953 14 1 0 -1.101306 -1.636565 0.055616 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7555839 2.1312806 1.7932284 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2625211280 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.877776209 A.U. after 9 cycles Convg = 0.5827D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000430640 RMS 0.000146044 Step number 22 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 5.24D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00029 0.00153 0.01766 0.01793 0.02435 Eigenvalues --- 0.03082 0.05480 0.07391 0.07725 0.08170 Eigenvalues --- 0.08219 0.14385 0.15617 0.15918 0.16000 Eigenvalues --- 0.16000 0.16001 0.16205 0.17242 0.22091 Eigenvalues --- 0.22686 0.24986 0.30294 0.34207 0.34477 Eigenvalues --- 0.34726 0.34760 0.34839 0.35243 0.40116 Eigenvalues --- 0.46837 0.56721 0.60948 0.62870 0.68633 Eigenvalues --- 0.981361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.085 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.10004 -0.67465 -0.12061 -0.04473 -0.26005 Cosine: 0.550 > 0.500 Length: 2.270 GDIIS step was calculated using 5 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.01142291 RMS(Int)= 0.00007849 Iteration 2 RMS(Cart)= 0.00009888 RMS(Int)= 0.00002977 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002977 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73962 0.00008 0.00028 0.00034 0.00062 2.74024 R2 2.07117 -0.00001 -0.00008 -0.00025 -0.00034 2.07083 R3 2.07709 -0.00001 0.00003 0.00017 0.00020 2.07729 R4 2.06087 0.00004 0.00006 -0.00004 0.00003 2.06090 R5 2.61150 -0.00019 -0.00023 0.00021 -0.00002 2.61147 R6 2.32001 0.00000 0.00006 0.00000 0.00006 2.32007 R7 2.61126 -0.00020 -0.00028 0.00017 -0.00010 2.61115 R8 2.73949 0.00008 0.00027 0.00032 0.00059 2.74008 R9 2.07123 -0.00001 -0.00008 -0.00025 -0.00033 2.07090 R10 2.07704 -0.00001 0.00002 0.00017 0.00019 2.07724 R11 2.06089 0.00004 0.00006 -0.00003 0.00003 2.06092 R12 1.90725 0.00043 0.00069 0.00024 0.00092 1.90817 R13 1.90719 0.00043 0.00068 0.00022 0.00090 1.90809 A1 1.93136 -0.00003 -0.00027 -0.00118 -0.00146 1.92990 A2 1.96228 -0.00002 0.00024 0.00049 0.00073 1.96301 A3 1.87272 0.00000 -0.00071 0.00088 0.00017 1.87289 A4 1.89720 0.00002 0.00020 0.00007 0.00027 1.89747 A5 1.90363 0.00009 0.00110 0.00047 0.00157 1.90519 A6 1.89557 -0.00007 -0.00053 -0.00070 -0.00124 1.89433 A7 2.14468 -0.00017 -0.00048 -0.00020 -0.00068 2.14399 A8 1.99313 0.00033 0.00083 0.00040 0.00122 1.99435 A9 2.14471 -0.00017 -0.00046 -0.00020 -0.00066 2.14405 A10 1.93172 -0.00003 -0.00024 -0.00115 -0.00139 1.93033 A11 1.96201 -0.00002 0.00022 0.00047 0.00070 1.96271 A12 1.87262 0.00000 -0.00070 0.00084 0.00013 1.87276 A13 1.89717 0.00002 0.00019 0.00007 0.00026 1.89743 A14 1.90354 0.00009 0.00108 0.00047 0.00155 1.90508 A15 1.89570 -0.00007 -0.00052 -0.00068 -0.00120 1.89450 A16 2.11615 -0.00038 -0.00121 -0.00108 -0.00239 2.11376 A17 2.05432 0.00021 0.00038 -0.00015 0.00014 2.05446 A18 2.07779 0.00016 0.00017 -0.00025 -0.00018 2.07761 A19 2.11678 -0.00038 -0.00118 -0.00100 -0.00227 2.11451 A20 2.07851 0.00016 0.00022 -0.00018 -0.00005 2.07847 A21 2.05501 0.00021 0.00043 -0.00007 0.00027 2.05528 D1 -2.37893 -0.00005 -0.00922 -0.01474 -0.02395 -2.40288 D2 1.04624 -0.00005 -0.00563 -0.00884 -0.01448 1.03177 D3 1.77914 -0.00005 -0.00945 -0.01433 -0.02377 1.75538 D4 -1.07887 -0.00004 -0.00586 -0.00842 -0.01429 -1.09316 D5 -0.30389 0.00005 -0.00847 -0.01432 -0.02278 -0.32667 D6 3.12128 0.00005 -0.00488 -0.00841 -0.01330 3.10798 D7 0.13508 0.00010 0.00623 0.00123 0.00745 0.14254 D8 2.98938 0.00010 0.00263 -0.00474 -0.00210 2.98727 D9 -3.04489 -0.00003 0.00286 0.00131 0.00417 -3.04071 D10 -0.19059 -0.00003 -0.00073 -0.00465 -0.00538 -0.19598 D11 3.04786 0.00003 -0.00285 -0.00115 -0.00400 3.04386 D12 0.18509 0.00002 0.00023 0.00407 0.00429 0.18939 D13 -0.13211 -0.00010 -0.00621 -0.00107 -0.00728 -0.13939 D14 -2.99488 -0.00011 -0.00314 0.00415 0.00101 -2.99386 D15 2.37234 0.00004 0.00877 0.01415 0.02291 2.39525 D16 -1.04447 0.00005 0.00570 0.00898 0.01469 -1.02978 D17 -1.78571 0.00004 0.00900 0.01374 0.02273 -1.76298 D18 1.08067 0.00005 0.00593 0.00857 0.01451 1.09518 D19 0.29727 -0.00005 0.00803 0.01372 0.02175 0.31902 D20 -3.11954 -0.00005 0.00496 0.00855 0.01352 -3.10602 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.034159 0.001800 NO RMS Displacement 0.011435 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.466411 0.000000 3 C 4.921197 2.466711 0.000000 4 N 1.450074 1.381933 3.678015 0.000000 5 O 2.809468 1.227727 2.809996 2.292878 0.000000 6 N 3.677631 1.381762 1.449986 2.321345 2.292761 7 H 1.095837 3.278081 5.698071 2.102492 3.689178 8 H 1.099254 3.090516 5.423241 2.128296 3.408454 9 H 1.090579 2.518602 4.916948 2.057448 2.355110 10 H 5.696345 3.276597 1.095874 4.377171 3.686963 11 H 5.426194 3.093486 1.099226 4.225196 3.412960 12 H 4.915778 2.517933 1.090590 3.882193 2.354242 13 H 2.117576 2.069787 3.916148 1.009761 3.175514 14 H 3.916316 2.070103 2.117969 2.477663 3.176000 6 7 8 9 10 6 N 0.000000 7 H 4.378433 0.000000 8 H 4.222307 1.783907 0.000000 9 H 3.882622 1.781763 1.777633 0.000000 10 H 2.102744 6.351562 6.291442 5.729222 0.000000 11 H 2.127986 6.294824 5.734223 5.474401 1.783885 12 H 2.057282 5.731221 5.468740 4.669853 1.781731 13 H 2.477515 2.494401 2.543782 2.963056 4.497747 14 H 1.009719 4.497542 4.372412 4.368140 2.494680 11 12 13 14 11 H 0.000000 12 H 1.777728 0.000000 13 H 4.372373 4.367457 0.000000 14 H 2.544661 2.963167 2.205141 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.460487 -0.012638 0.073762 2 6 0 0.000048 0.111312 -0.044790 3 6 0 -2.460710 -0.012628 0.073432 4 7 0 1.160700 -0.638185 -0.074426 5 8 0 0.000201 1.339032 -0.040636 6 7 0 -1.160644 -0.637876 -0.072704 7 1 0 3.176719 -0.439688 -0.637223 8 1 0 2.865300 -0.120526 1.090052 9 1 0 2.335416 1.049716 -0.138661 10 1 0 -3.174841 -0.436189 -0.641796 11 1 0 -2.868921 -0.124843 1.087863 12 1 0 -2.334435 1.050574 -0.134037 13 1 0 1.102472 -1.637358 0.059284 14 1 0 -1.102664 -1.637795 0.055094 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7556672 2.1327675 1.7946986 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.2899090163 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -303.877781003 A.U. after 9 cycles Convg = 0.4344D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000084119 RMS 0.000028133 Step number 23 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 6.78D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00032 0.00146 0.01772 0.01809 0.02443 Eigenvalues --- 0.03079 0.05451 0.07392 0.07727 0.08022 Eigenvalues --- 0.08220 0.14526 0.15592 0.15933 0.15999 Eigenvalues --- 0.16000 0.16001 0.16192 0.17151 0.22095 Eigenvalues --- 0.22509 0.22943 0.24985 0.34115 0.34477 Eigenvalues --- 0.34657 0.34726 0.34839 0.34998 0.39443 Eigenvalues --- 0.46837 0.56011 0.60624 0.60949 0.68633 Eigenvalues --- 0.980681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.223 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.20917 -0.21632 0.02168 -0.01453 Cosine: 0.975 > 0.500 Length: 1.329 GDIIS step was calculated using 4 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00448102 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74024 0.00001 0.00009 0.00003 0.00012 2.74036 R2 2.07083 -0.00001 -0.00007 -0.00005 -0.00012 2.07071 R3 2.07729 -0.00000 0.00004 0.00004 0.00008 2.07737 R4 2.06090 -0.00000 0.00001 -0.00004 -0.00004 2.06086 R5 2.61147 -0.00008 -0.00004 -0.00001 -0.00005 2.61142 R6 2.32007 0.00003 0.00002 0.00003 0.00005 2.32012 R7 2.61115 -0.00008 -0.00006 -0.00002 -0.00008 2.61107 R8 2.74008 0.00001 0.00008 0.00002 0.00010 2.74018 R9 2.07090 -0.00001 -0.00006 -0.00005 -0.00011 2.07079 R10 2.07724 -0.00000 0.00004 0.00003 0.00007 2.07731 R11 2.06092 -0.00000 0.00001 -0.00004 -0.00003 2.06088 R12 1.90817 0.00003 0.00017 -0.00005 0.00012 1.90829 R13 1.90809 0.00003 0.00017 -0.00006 0.00011 1.90820 A1 1.92990 -0.00001 -0.00032 -0.00034 -0.00066 1.92925 A2 1.96301 -0.00002 0.00018 0.00010 0.00028 1.96329 A3 1.87289 0.00004 0.00003 0.00048 0.00051 1.87340 A4 1.89747 0.00001 0.00005 -0.00002 0.00003 1.89751 A5 1.90519 -0.00000 0.00030 -0.00011 0.00019 1.90538 A6 1.89433 -0.00002 -0.00023 -0.00011 -0.00034 1.89399 A7 2.14399 -0.00003 -0.00014 -0.00005 -0.00019 2.14380 A8 1.99435 0.00006 0.00026 0.00007 0.00033 1.99468 A9 2.14405 -0.00003 -0.00014 -0.00004 -0.00018 2.14387 A10 1.93033 -0.00001 -0.00030 -0.00032 -0.00063 1.92970 A11 1.96271 -0.00002 0.00018 0.00009 0.00027 1.96297 A12 1.87276 0.00004 0.00002 0.00046 0.00047 1.87323 A13 1.89743 0.00001 0.00005 -0.00002 0.00003 1.89746 A14 1.90508 -0.00000 0.00029 -0.00010 0.00019 1.90527 A15 1.89450 -0.00001 -0.00023 -0.00010 -0.00032 1.89418 A16 2.11376 -0.00007 -0.00045 -0.00032 -0.00077 2.11299 A17 2.05446 0.00003 0.00002 -0.00034 -0.00033 2.05413 A18 2.07761 0.00004 -0.00001 -0.00019 -0.00021 2.07741 A19 2.11451 -0.00007 -0.00042 -0.00026 -0.00069 2.11382 A20 2.07847 0.00004 0.00002 -0.00014 -0.00013 2.07834 A21 2.05528 0.00003 0.00004 -0.00029 -0.00025 2.05503 D1 -2.40288 -0.00002 -0.00524 -0.00488 -0.01012 -2.41300 D2 1.03177 -0.00001 -0.00354 -0.00163 -0.00516 1.02660 D3 1.75538 -0.00001 -0.00521 -0.00468 -0.00989 1.74549 D4 -1.09316 -0.00000 -0.00351 -0.00142 -0.00493 -1.09809 D5 -0.32667 -0.00000 -0.00505 -0.00491 -0.00996 -0.33663 D6 3.10798 0.00000 -0.00334 -0.00166 -0.00500 3.10297 D7 0.14254 0.00001 0.00147 0.00080 0.00227 0.14480 D8 2.98727 0.00000 -0.00026 -0.00252 -0.00278 2.98450 D9 -3.04071 -0.00001 0.00087 0.00035 0.00122 -3.03949 D10 -0.19598 -0.00002 -0.00085 -0.00297 -0.00382 -0.19980 D11 3.04386 0.00001 -0.00083 -0.00025 -0.00108 3.04278 D12 0.18939 0.00001 0.00062 0.00258 0.00320 0.19259 D13 -0.13939 -0.00001 -0.00143 -0.00070 -0.00213 -0.14152 D14 -2.99386 -0.00001 0.00003 0.00213 0.00215 -2.99171 D15 2.39525 0.00001 0.00502 0.00448 0.00950 2.40475 D16 -1.02978 0.00002 0.00358 0.00172 0.00530 -1.02448 D17 -1.76298 0.00000 0.00499 0.00428 0.00928 -1.75370 D18 1.09518 0.00001 0.00355 0.00152 0.00507 1.10025 D19 0.31902 -0.00001 0.00483 0.00451 0.00934 0.32836 D20 -3.10602 -0.00000 0.00339 0.00175 0.00514 -3.10088 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.013104 0.001800 NO RMS Displacement 0.004483 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.465906 0.000000 3 C 4.920197 2.466244 0.000000 4 N 1.450137 1.381904 3.677865 0.000000 5 O 2.808529 1.227753 2.809130 2.292757 0.000000 6 N 3.677445 1.381720 1.450040 2.321532 2.292633 7 H 1.095775 3.279805 5.699648 2.102035 3.692193 8 H 1.099295 3.086461 5.417884 2.128578 3.401759 9 H 1.090560 2.519898 4.917745 2.057859 2.356662 10 H 5.697801 3.278225 1.095814 4.378338 3.689827 11 H 5.421094 3.089701 1.099265 4.222719 3.406718 12 H 4.916426 2.519138 1.090573 3.883202 2.355678 13 H 2.117482 2.069691 3.916333 1.009822 3.175283 14 H 3.916520 2.070034 2.117911 2.478155 3.175820 6 7 8 9 10 6 N 0.000000 7 H 4.379667 0.000000 8 H 4.219608 1.783911 0.000000 9 H 3.883693 1.781816 1.777432 0.000000 10 H 2.102301 6.356394 6.288276 5.732481 0.000000 11 H 2.128248 6.291913 5.723849 5.471447 1.783887 12 H 2.057664 5.734594 5.465220 4.672254 1.781789 13 H 2.478009 2.492020 2.545456 2.963258 4.498234 14 H 1.009776 4.497967 4.371367 4.369357 2.492334 11 12 13 14 11 H 0.000000 12 H 1.777538 0.000000 13 H 4.371258 4.368604 0.000000 14 H 2.546414 2.963366 2.205965 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.459974 -0.012032 0.074731 2 6 0 0.000053 0.110791 -0.045262 3 6 0 -2.460223 -0.012018 0.074396 4 7 0 1.160792 -0.638497 -0.075487 5 8 0 0.000230 1.338537 -0.041282 6 7 0 -1.160739 -0.638143 -0.073680 7 1 0 3.179192 -0.444807 -0.629652 8 1 0 2.859958 -0.112557 1.093728 9 1 0 2.336680 1.048844 -0.145865 10 1 0 -3.177199 -0.440979 -0.634650 11 1 0 -2.863888 -0.117322 1.091425 12 1 0 -2.335571 1.049829 -0.140761 13 1 0 1.102870 -1.637396 0.060842 14 1 0 -1.103089 -1.637873 0.056178 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7557071 2.1332962 1.7952032 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.3007691269 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -303.877781255 A.U. after 8 cycles Convg = 0.2500D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000013819 RMS 0.000004601 Step number 24 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.24D-01 RLast= 2.78D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00038 0.00135 0.01773 0.01822 0.02418 Eigenvalues --- 0.03066 0.05478 0.07366 0.07728 0.07974 Eigenvalues --- 0.08219 0.14393 0.15579 0.15936 0.15996 Eigenvalues --- 0.16000 0.16000 0.16178 0.17120 0.21499 Eigenvalues --- 0.22111 0.22822 0.24984 0.34181 0.34477 Eigenvalues --- 0.34675 0.34726 0.34839 0.35005 0.39798 Eigenvalues --- 0.46836 0.55388 0.60848 0.60954 0.68636 Eigenvalues --- 0.980541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.311 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.37216 -0.36952 -0.04509 0.05437 -0.01193 Cosine: 0.934 > 0.500 Length: 1.631 GDIIS step was calculated using 5 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.00208220 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74036 0.00001 0.00002 0.00008 0.00010 2.74046 R2 2.07071 -0.00000 -0.00004 -0.00003 -0.00006 2.07065 R3 2.07737 0.00000 0.00002 0.00002 0.00004 2.07741 R4 2.06086 -0.00001 -0.00001 -0.00002 -0.00003 2.06083 R5 2.61142 -0.00001 -0.00003 0.00009 0.00006 2.61148 R6 2.32012 0.00001 0.00002 -0.00003 -0.00001 2.32011 R7 2.61107 -0.00001 -0.00004 0.00008 0.00004 2.61111 R8 2.74018 0.00001 0.00001 0.00008 0.00009 2.74027 R9 2.07079 -0.00000 -0.00003 -0.00002 -0.00006 2.07073 R10 2.07731 0.00000 0.00002 0.00002 0.00004 2.07735 R11 2.06088 -0.00000 -0.00001 -0.00002 -0.00003 2.06085 R12 1.90829 -0.00000 0.00002 -0.00001 0.00001 1.90830 R13 1.90820 -0.00000 0.00002 -0.00001 0.00001 1.90821 A1 1.92925 -0.00000 -0.00023 -0.00008 -0.00030 1.92894 A2 1.96329 0.00000 0.00010 0.00010 0.00020 1.96350 A3 1.87340 -0.00000 0.00018 -0.00009 0.00009 1.87349 A4 1.89751 -0.00000 0.00001 0.00001 0.00002 1.89752 A5 1.90538 0.00000 0.00004 0.00009 0.00012 1.90550 A6 1.89399 -0.00000 -0.00010 -0.00003 -0.00013 1.89386 A7 2.14380 -0.00000 -0.00006 0.00004 -0.00002 2.14379 A8 1.99468 0.00000 0.00011 -0.00009 0.00002 1.99470 A9 2.14387 -0.00000 -0.00006 0.00004 -0.00001 2.14385 A10 1.92970 0.00000 -0.00022 -0.00006 -0.00027 1.92943 A11 1.96297 -0.00000 0.00010 0.00009 0.00018 1.96316 A12 1.87323 -0.00000 0.00017 -0.00010 0.00008 1.87331 A13 1.89746 -0.00000 0.00001 0.00001 0.00001 1.89747 A14 1.90527 0.00000 0.00004 0.00008 0.00012 1.90539 A15 1.89418 0.00000 -0.00010 -0.00002 -0.00012 1.89406 A16 2.11299 -0.00001 -0.00021 -0.00006 -0.00026 2.11272 A17 2.05413 -0.00000 -0.00009 -0.00012 -0.00021 2.05392 A18 2.07741 0.00001 -0.00002 -0.00010 -0.00012 2.07728 A19 2.11382 -0.00001 -0.00018 -0.00002 -0.00021 2.11362 A20 2.07834 0.00001 0.00000 -0.00007 -0.00006 2.07828 A21 2.05503 0.00000 -0.00006 -0.00008 -0.00014 2.05489 D1 -2.41300 -0.00001 -0.00332 -0.00147 -0.00479 -2.41780 D2 1.02660 -0.00000 -0.00214 -0.00039 -0.00253 1.02407 D3 1.74549 -0.00001 -0.00324 -0.00150 -0.00474 1.74075 D4 -1.09809 -0.00000 -0.00206 -0.00042 -0.00248 -1.10057 D5 -0.33663 -0.00000 -0.00329 -0.00147 -0.00476 -0.34139 D6 3.10297 -0.00000 -0.00212 -0.00038 -0.00250 3.10048 D7 0.14480 -0.00000 0.00045 0.00038 0.00084 0.14564 D8 2.98450 -0.00001 -0.00075 -0.00072 -0.00147 2.98303 D9 -3.03949 -0.00000 0.00026 0.00026 0.00052 -3.03897 D10 -0.19980 -0.00001 -0.00095 -0.00084 -0.00179 -0.20159 D11 3.04278 0.00000 -0.00021 -0.00019 -0.00040 3.04238 D12 0.19259 -0.00000 0.00073 0.00051 0.00124 0.19383 D13 -0.14152 0.00000 -0.00041 -0.00031 -0.00072 -0.14224 D14 -2.99171 -0.00000 0.00054 0.00038 0.00092 -2.99079 D15 2.40475 -0.00000 0.00311 0.00114 0.00425 2.40901 D16 -1.02448 0.00000 0.00219 0.00045 0.00264 -1.02184 D17 -1.75370 -0.00000 0.00303 0.00117 0.00420 -1.74950 D18 1.10025 0.00000 0.00211 0.00048 0.00259 1.10284 D19 0.32836 -0.00000 0.00308 0.00113 0.00422 0.33257 D20 -3.10088 0.00000 0.00216 0.00045 0.00261 -3.09827 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005867 0.001800 NO RMS Displacement 0.002082 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.465795 0.000000 3 C 4.919967 2.466159 0.000000 4 N 1.450190 1.381934 3.677861 0.000000 5 O 2.808313 1.227747 2.808964 2.292769 0.000000 6 N 3.677416 1.381739 1.450088 2.321586 2.292637 7 H 1.095743 3.280722 5.700528 2.101843 3.693876 8 H 1.099318 3.084685 5.415656 2.128783 3.398733 9 H 1.090543 2.520539 4.918400 2.057960 2.357617 10 H 5.698576 3.279052 1.095784 4.378849 3.691358 11 H 5.419078 3.088148 1.099287 4.221728 3.404066 12 H 4.916970 2.519713 1.090557 3.883689 2.356540 13 H 2.117408 2.069651 3.916334 1.009830 3.175184 14 H 3.916538 2.070018 2.117869 2.478259 3.175763 6 7 8 9 10 6 N 0.000000 7 H 4.380238 0.000000 8 H 4.218438 1.783916 0.000000 9 H 3.884222 1.781854 1.777354 0.000000 10 H 2.102127 6.358622 6.286951 5.734128 0.000000 11 H 2.128433 6.290800 5.719431 5.470512 1.783889 12 H 2.057751 5.736363 5.463819 4.673678 1.781827 13 H 2.478114 2.490839 2.546324 2.963235 4.498286 14 H 1.009780 4.497958 4.370921 4.369819 2.491189 11 12 13 14 11 H 0.000000 12 H 1.777468 0.000000 13 H 4.370740 4.369014 0.000000 14 H 2.547341 2.963351 2.206133 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.459850 -0.011894 0.075097 2 6 0 0.000058 0.110700 -0.045468 3 6 0 -2.460117 -0.011878 0.074758 4 7 0 1.160819 -0.638600 -0.075928 5 8 0 0.000251 1.338440 -0.041489 6 7 0 -1.160766 -0.638214 -0.074050 7 1 0 3.180359 -0.447573 -0.626119 8 1 0 2.857623 -0.108776 1.095338 9 1 0 2.337439 1.048215 -0.149559 10 1 0 -3.178260 -0.443445 -0.631472 11 1 0 -2.861805 -0.113940 1.092924 12 1 0 -2.336236 1.049302 -0.144023 13 1 0 1.102945 -1.637331 0.061708 14 1 0 -1.103183 -1.637846 0.056630 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7551543 2.1334041 1.7953111 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.3008143458 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -303.877781209 A.U. after 7 cycles Convg = 0.4583D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000017018 RMS 0.000003969 Step number 25 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.36D-01 RLast= 1.31D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00040 0.00135 0.01726 0.01792 0.02295 Eigenvalues --- 0.03033 0.05487 0.07477 0.07728 0.07950 Eigenvalues --- 0.08219 0.14284 0.15572 0.15931 0.15984 Eigenvalues --- 0.16000 0.16001 0.16166 0.17241 0.21080 Eigenvalues --- 0.22118 0.22888 0.24984 0.34250 0.34477 Eigenvalues --- 0.34681 0.34726 0.34839 0.35027 0.39967 Eigenvalues --- 0.46833 0.54899 0.60602 0.60947 0.68626 Eigenvalues --- 0.980641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.186 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.99720 0.18046 -0.19555 0.04032 -0.02334 DIIS coeff's: 0.00091 Cosine: 0.630 > 0.500 Length: 1.854 GDIIS step was calculated using 6 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00087678 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74046 -0.00000 0.00001 0.00002 0.00003 2.74049 R2 2.07065 0.00000 -0.00002 0.00000 -0.00002 2.07064 R3 2.07741 -0.00000 0.00001 -0.00000 0.00001 2.07742 R4 2.06083 0.00000 -0.00001 0.00001 0.00000 2.06083 R5 2.61148 -0.00001 -0.00002 0.00001 -0.00000 2.61148 R6 2.32011 0.00000 0.00001 -0.00001 0.00000 2.32011 R7 2.61111 -0.00002 -0.00002 0.00000 -0.00002 2.61109 R8 2.74027 -0.00000 0.00001 0.00001 0.00002 2.74028 R9 2.07073 0.00000 -0.00002 0.00000 -0.00001 2.07072 R10 2.07735 -0.00000 0.00001 -0.00001 0.00001 2.07736 R11 2.06085 0.00000 -0.00001 0.00001 0.00000 2.06086 R12 1.90830 -0.00000 0.00001 0.00000 0.00001 1.90831 R13 1.90821 -0.00000 0.00001 0.00000 0.00001 1.90822 A1 1.92894 -0.00000 -0.00011 -0.00003 -0.00014 1.92881 A2 1.96350 -0.00000 0.00005 0.00001 0.00006 1.96356 A3 1.87349 0.00001 0.00008 0.00001 0.00009 1.87358 A4 1.89752 0.00000 0.00000 0.00001 0.00001 1.89753 A5 1.90550 -0.00000 0.00001 -0.00000 0.00001 1.90551 A6 1.89386 -0.00000 -0.00005 0.00001 -0.00004 1.89382 A7 2.14379 -0.00000 -0.00003 -0.00000 -0.00003 2.14376 A8 1.99470 0.00001 0.00005 0.00000 0.00005 1.99475 A9 2.14385 -0.00000 -0.00003 -0.00000 -0.00003 2.14383 A10 1.92943 -0.00000 -0.00010 -0.00001 -0.00011 1.92931 A11 1.96316 -0.00000 0.00005 -0.00001 0.00005 1.96320 A12 1.87331 0.00000 0.00008 0.00000 0.00008 1.87339 A13 1.89747 0.00000 0.00000 0.00000 0.00001 1.89748 A14 1.90539 -0.00000 0.00001 -0.00001 0.00001 1.90540 A15 1.89406 0.00000 -0.00004 0.00002 -0.00002 1.89403 A16 2.11272 -0.00001 -0.00012 -0.00003 -0.00016 2.11257 A17 2.05392 0.00000 -0.00008 -0.00004 -0.00012 2.05380 A18 2.07728 0.00000 -0.00005 -0.00003 -0.00009 2.07719 A19 2.11362 -0.00000 -0.00010 -0.00000 -0.00011 2.11351 A20 2.07828 0.00000 -0.00004 0.00000 -0.00004 2.07824 A21 2.05489 0.00000 -0.00007 -0.00000 -0.00007 2.05482 D1 -2.41780 -0.00000 -0.00176 -0.00032 -0.00208 -2.41988 D2 1.02407 0.00000 -0.00076 0.00007 -0.00069 1.02338 D3 1.74075 -0.00000 -0.00172 -0.00031 -0.00204 1.73871 D4 -1.10057 0.00000 -0.00072 0.00008 -0.00064 -1.10121 D5 -0.34139 -0.00000 -0.00176 -0.00034 -0.00209 -0.34348 D6 3.10048 0.00000 -0.00075 0.00006 -0.00070 3.09978 D7 0.14564 0.00000 0.00047 0.00013 0.00061 0.14625 D8 2.98303 -0.00000 -0.00054 -0.00027 -0.00081 2.98221 D9 -3.03897 0.00000 0.00026 0.00016 0.00042 -3.03855 D10 -0.20159 -0.00000 -0.00076 -0.00024 -0.00100 -0.20259 D11 3.04238 -0.00000 -0.00024 -0.00009 -0.00032 3.04205 D12 0.19383 -0.00000 0.00065 -0.00010 0.00055 0.19438 D13 -0.14224 -0.00000 -0.00045 -0.00006 -0.00051 -0.14274 D14 -2.99079 -0.00000 0.00044 -0.00007 0.00037 -2.99042 D15 2.40901 -0.00000 0.00166 -0.00002 0.00164 2.41065 D16 -1.02184 0.00000 0.00078 -0.00000 0.00078 -1.02106 D17 -1.74950 -0.00000 0.00162 -0.00002 0.00160 -1.74790 D18 1.10284 -0.00000 0.00075 -0.00001 0.00074 1.10358 D19 0.33257 -0.00000 0.00165 -0.00000 0.00165 0.33422 D20 -3.09827 0.00000 0.00078 0.00001 0.00079 -3.09749 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002787 0.001800 NO RMS Displacement 0.000877 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.465697 0.000000 3 C 4.919763 2.466082 0.000000 4 N 1.450204 1.381933 3.677830 0.000000 5 O 2.808144 1.227749 2.808837 2.292751 0.000000 6 N 3.677364 1.381728 1.450096 2.321614 2.292612 7 H 1.095734 3.281078 5.700886 2.101750 3.694486 8 H 1.099322 3.083851 5.414479 2.128841 3.397411 9 H 1.090544 2.520819 4.918614 2.058041 2.357968 10 H 5.698843 3.279331 1.095776 4.379065 3.691840 11 H 5.418076 3.087495 1.099290 4.221250 3.403048 12 H 4.917097 2.519942 1.090558 3.883889 2.356825 13 H 2.117350 2.069602 3.916304 1.009837 3.175104 14 H 3.916522 2.069989 2.117835 2.478318 3.175717 6 7 8 9 10 6 N 0.000000 7 H 4.380507 0.000000 8 H 4.217813 1.783918 0.000000 9 H 3.884454 1.781854 1.777334 0.000000 10 H 2.102049 6.359614 6.286219 5.734774 0.000000 11 H 2.128474 6.290246 5.717268 5.470050 1.783890 12 H 2.057817 5.737117 5.462980 4.674213 1.781826 13 H 2.478173 2.490420 2.546506 2.963251 4.498395 14 H 1.009784 4.498021 4.370585 4.370038 2.490798 11 12 13 14 11 H 0.000000 12 H 1.777456 0.000000 13 H 4.370348 4.369189 0.000000 14 H 2.547571 2.963370 2.206229 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.459741 -0.011806 0.075389 2 6 0 0.000061 0.110623 -0.045638 3 6 0 -2.460022 -0.011789 0.075047 4 7 0 1.160832 -0.638653 -0.076240 5 8 0 0.000267 1.338365 -0.041663 6 7 0 -1.160781 -0.638242 -0.074303 7 1 0 3.180900 -0.448573 -0.624466 8 1 0 2.856437 -0.107320 1.096183 9 1 0 2.337743 1.048015 -0.150844 10 1 0 -3.178710 -0.444195 -0.630105 11 1 0 -2.860828 -0.112805 1.093668 12 1 0 -2.336466 1.049178 -0.144957 13 1 0 1.102983 -1.637291 0.062123 14 1 0 -1.103239 -1.637836 0.056711 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7549368 2.1335078 1.7954155 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.3029301163 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -303.877781179 A.U. after 6 cycles Convg = 0.7824D-08 -V/T = 2.0095 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000007518 RMS 0.000002251 Step number 26 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.46D+00 RLast= 5.21D-03 DXMaxT set to 7.50D-02 Eigenvalues --- 0.00038 0.00132 0.01391 0.01792 0.02030 Eigenvalues --- 0.02997 0.05501 0.07470 0.07728 0.08002 Eigenvalues --- 0.08218 0.14683 0.15568 0.15913 0.15965 Eigenvalues --- 0.16000 0.16001 0.16181 0.17377 0.21858 Eigenvalues --- 0.22201 0.24267 0.24987 0.34421 0.34477 Eigenvalues --- 0.34724 0.34752 0.34838 0.35073 0.41311 Eigenvalues --- 0.46817 0.55899 0.60249 0.60945 0.68577 Eigenvalues --- 0.980901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.153 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.78587 0.24218 0.07970 -0.11332 0.00325 DIIS coeff's: 0.00343 -0.00111 Cosine: 0.820 > 0.500 Length: 0.816 GDIIS step was calculated using 7 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00034069 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74049 0.00000 0.00000 0.00002 0.00002 2.74051 R2 2.07064 -0.00000 -0.00001 -0.00000 -0.00001 2.07063 R3 2.07742 -0.00000 0.00001 -0.00000 0.00000 2.07742 R4 2.06083 0.00000 -0.00000 0.00000 -0.00000 2.06083 R5 2.61148 0.00001 -0.00001 0.00001 0.00000 2.61148 R6 2.32011 -0.00000 0.00000 -0.00000 0.00000 2.32011 R7 2.61109 -0.00000 -0.00000 -0.00001 -0.00001 2.61108 R8 2.74028 -0.00000 0.00000 0.00001 0.00001 2.74029 R9 2.07072 0.00000 -0.00001 0.00000 -0.00001 2.07071 R10 2.07736 -0.00000 0.00001 -0.00001 0.00000 2.07736 R11 2.06086 0.00000 -0.00000 0.00000 -0.00000 2.06085 R12 1.90831 0.00000 0.00000 0.00000 0.00000 1.90832 R13 1.90822 -0.00000 0.00000 -0.00000 -0.00000 1.90822 A1 1.92881 -0.00000 -0.00004 -0.00002 -0.00006 1.92874 A2 1.96356 0.00000 0.00002 0.00001 0.00002 1.96358 A3 1.87358 -0.00000 0.00004 0.00001 0.00004 1.87362 A4 1.89753 0.00000 0.00000 0.00000 0.00000 1.89754 A5 1.90551 -0.00000 0.00001 0.00000 0.00001 1.90552 A6 1.89382 0.00000 -0.00002 0.00000 -0.00002 1.89380 A7 2.14376 0.00000 -0.00001 -0.00000 -0.00001 2.14374 A8 1.99475 -0.00000 0.00002 0.00000 0.00002 1.99477 A9 2.14383 0.00000 -0.00001 0.00000 -0.00001 2.14382 A10 1.92931 0.00000 -0.00004 0.00001 -0.00004 1.92928 A11 1.96320 -0.00000 0.00002 -0.00001 0.00001 1.96321 A12 1.87339 -0.00000 0.00003 -0.00000 0.00003 1.87342 A13 1.89748 -0.00000 0.00000 0.00000 0.00000 1.89748 A14 1.90540 -0.00000 0.00001 -0.00001 0.00000 1.90540 A15 1.89403 0.00000 -0.00002 0.00002 -0.00001 1.89403 A16 2.11257 0.00000 -0.00004 -0.00003 -0.00007 2.11250 A17 2.05380 -0.00000 -0.00001 -0.00003 -0.00005 2.05375 A18 2.07719 -0.00000 -0.00000 -0.00002 -0.00003 2.07717 A19 2.11351 0.00000 -0.00004 0.00002 -0.00002 2.11349 A20 2.07824 -0.00000 -0.00000 0.00002 0.00002 2.07826 A21 2.05482 -0.00000 -0.00002 0.00002 -0.00000 2.05482 D1 -2.41988 -0.00000 -0.00063 -0.00027 -0.00090 -2.42078 D2 1.02338 0.00000 -0.00043 0.00004 -0.00038 1.02300 D3 1.73871 -0.00000 -0.00061 -0.00027 -0.00088 1.73783 D4 -1.10121 0.00000 -0.00041 0.00005 -0.00036 -1.10158 D5 -0.34348 -0.00000 -0.00062 -0.00028 -0.00090 -0.34438 D6 3.09978 0.00000 -0.00042 0.00004 -0.00038 3.09940 D7 0.14625 0.00000 0.00007 0.00008 0.00015 0.14640 D8 2.98221 -0.00000 -0.00013 -0.00024 -0.00038 2.98183 D9 -3.03855 0.00000 0.00002 0.00008 0.00010 -3.03845 D10 -0.20259 -0.00000 -0.00019 -0.00024 -0.00043 -0.20301 D11 3.04205 0.00000 -0.00003 0.00002 -0.00000 3.04205 D12 0.19438 -0.00000 0.00020 -0.00020 0.00000 0.19438 D13 -0.14274 0.00000 -0.00008 0.00002 -0.00005 -0.14280 D14 -2.99042 -0.00000 0.00015 -0.00020 -0.00005 -2.99047 D15 2.41065 -0.00000 0.00065 -0.00018 0.00047 2.41112 D16 -1.02106 0.00000 0.00042 0.00005 0.00047 -1.02059 D17 -1.74790 -0.00000 0.00063 -0.00018 0.00045 -1.74744 D18 1.10358 0.00000 0.00041 0.00004 0.00045 1.10403 D19 0.33422 -0.00000 0.00064 -0.00017 0.00047 0.33469 D20 -3.09749 0.00000 0.00041 0.00005 0.00047 -3.09702 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001134 0.001800 YES RMS Displacement 0.000341 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4502 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0957 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3819 -DE/DX = 0.0 ! ! R6 R(2,5) 1.2277 -DE/DX = 0.0 ! ! R7 R(2,6) 1.3817 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4501 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0958 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0993 -DE/DX = 0.0 ! ! R11 R(3,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0098 -DE/DX = 0.0 ! ! R13 R(6,14) 1.0098 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.5124 -DE/DX = 0.0 ! ! A2 A(4,1,8) 112.5036 -DE/DX = 0.0 ! ! A3 A(4,1,9) 107.3484 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.7206 -DE/DX = 0.0 ! ! A5 A(7,1,9) 109.1779 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.5079 -DE/DX = 0.0 ! ! A7 A(4,2,5) 122.8282 -DE/DX = 0.0 ! ! A8 A(4,2,6) 114.2908 -DE/DX = 0.0 ! ! A9 A(5,2,6) 122.8323 -DE/DX = 0.0 ! ! A10 A(6,3,10) 110.5416 -DE/DX = 0.0 ! ! A11 A(6,3,11) 112.4831 -DE/DX = 0.0 ! ! A12 A(6,3,12) 107.3374 -DE/DX = 0.0 ! ! A13 A(10,3,11) 108.7174 -DE/DX = 0.0 ! ! A14 A(10,3,12) 109.1712 -DE/DX = 0.0 ! ! A15 A(11,3,12) 108.5201 -DE/DX = 0.0 ! ! A16 A(1,4,2) 121.0412 -DE/DX = 0.0 ! ! A17 A(1,4,13) 117.6738 -DE/DX = 0.0 ! ! A18 A(2,4,13) 119.0144 -DE/DX = 0.0 ! ! A19 A(2,6,3) 121.0953 -DE/DX = 0.0 ! ! A20 A(2,6,14) 119.0742 -DE/DX = 0.0 ! ! A21 A(3,6,14) 117.7323 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) -138.649 -DE/DX = 0.0 ! ! D2 D(7,1,4,13) 58.6356 -DE/DX = 0.0 ! ! D3 D(8,1,4,2) 99.6206 -DE/DX = 0.0 ! ! D4 D(8,1,4,13) -63.0948 -DE/DX = 0.0 ! ! D5 D(9,1,4,2) -19.6802 -DE/DX = 0.0 ! ! D6 D(9,1,4,13) 177.6044 -DE/DX = 0.0 ! ! D7 D(5,2,4,1) 8.3793 -DE/DX = 0.0 ! ! D8 D(5,2,4,13) 170.8682 -DE/DX = 0.0 ! ! D9 D(6,2,4,1) -174.0962 -DE/DX = 0.0 ! ! D10 D(6,2,4,13) -11.6073 -DE/DX = 0.0 ! ! D11 D(4,2,6,3) 174.2969 -DE/DX = 0.0 ! ! D12 D(4,2,6,14) 11.1372 -DE/DX = 0.0 ! ! D13 D(5,2,6,3) -8.1787 -DE/DX = 0.0 ! ! D14 D(5,2,6,14) -171.3383 -DE/DX = 0.0 ! ! D15 D(10,3,6,2) 138.1198 -DE/DX = 0.0 ! ! D16 D(10,3,6,14) -58.5024 -DE/DX = 0.0 ! ! D17 D(11,3,6,2) -100.1472 -DE/DX = 0.0 ! ! D18 D(11,3,6,14) 63.2306 -DE/DX = 0.0 ! ! D19 D(12,3,6,2) 19.1494 -DE/DX = 0.0 ! ! D20 D(12,3,6,14) -177.4729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.465697 0.000000 3 C 4.919763 2.466082 0.000000 4 N 1.450204 1.381933 3.677830 0.000000 5 O 2.808144 1.227749 2.808837 2.292751 0.000000 6 N 3.677364 1.381728 1.450096 2.321614 2.292612 7 H 1.095734 3.281078 5.700886 2.101750 3.694486 8 H 1.099322 3.083851 5.414479 2.128841 3.397411 9 H 1.090544 2.520819 4.918614 2.058041 2.357968 10 H 5.698843 3.279331 1.095776 4.379065 3.691840 11 H 5.418076 3.087495 1.099290 4.221250 3.403048 12 H 4.917097 2.519942 1.090558 3.883889 2.356825 13 H 2.117350 2.069602 3.916304 1.009837 3.175104 14 H 3.916522 2.069989 2.117835 2.478318 3.175717 6 7 8 9 10 6 N 0.000000 7 H 4.380507 0.000000 8 H 4.217813 1.783918 0.000000 9 H 3.884454 1.781854 1.777334 0.000000 10 H 2.102049 6.359614 6.286219 5.734774 0.000000 11 H 2.128474 6.290246 5.717268 5.470050 1.783890 12 H 2.057817 5.737117 5.462980 4.674213 1.781826 13 H 2.478173 2.490420 2.546506 2.963251 4.498395 14 H 1.009784 4.498021 4.370585 4.370038 2.490798 11 12 13 14 11 H 0.000000 12 H 1.777456 0.000000 13 H 4.370348 4.369189 0.000000 14 H 2.547571 2.963370 2.206229 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.459741 -0.011806 0.075389 2 6 0 0.000061 0.110623 -0.045638 3 6 0 -2.460022 -0.011789 0.075047 4 7 0 1.160832 -0.638653 -0.076240 5 8 0 0.000267 1.338365 -0.041663 6 7 0 -1.160781 -0.638242 -0.074303 7 1 0 3.180900 -0.448573 -0.624466 8 1 0 2.856437 -0.107320 1.096183 9 1 0 2.337743 1.048015 -0.150844 10 1 0 -3.178710 -0.444195 -0.630105 11 1 0 -2.860828 -0.112805 1.093668 12 1 0 -2.336466 1.049178 -0.144957 13 1 0 1.102983 -1.637291 0.062123 14 1 0 -1.103239 -1.637836 0.056711 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7549368 2.1335078 1.7954155 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08987 -14.34769 -14.34764 -10.29740 -10.20874 Alpha occ. eigenvalues -- -10.20870 -1.02688 -0.91679 -0.89394 -0.71743 Alpha occ. eigenvalues -- -0.66337 -0.58200 -0.55659 -0.48668 -0.45003 Alpha occ. eigenvalues -- -0.43247 -0.42172 -0.41385 -0.38260 -0.37526 Alpha occ. eigenvalues -- -0.37279 -0.25102 -0.24339 -0.23200 Alpha virt. eigenvalues -- 0.05935 0.07723 0.11743 0.12726 0.15130 Alpha virt. eigenvalues -- 0.15838 0.17413 0.17535 0.18838 0.19340 Alpha virt. eigenvalues -- 0.23141 0.29553 0.36234 0.41396 0.51357 Alpha virt. eigenvalues -- 0.53202 0.54299 0.55613 0.57595 0.57786 Alpha virt. eigenvalues -- 0.64084 0.66524 0.71486 0.74354 0.75152 Alpha virt. eigenvalues -- 0.77196 0.77650 0.81396 0.86570 0.88178 Alpha virt. eigenvalues -- 0.88227 0.88727 0.89958 0.90465 0.94418 Alpha virt. eigenvalues -- 0.95711 0.97724 1.06154 1.09092 1.13814 Alpha virt. eigenvalues -- 1.22432 1.26210 1.31465 1.36460 1.38027 Alpha virt. eigenvalues -- 1.45664 1.48045 1.53767 1.57250 1.71653 Alpha virt. eigenvalues -- 1.82305 1.82873 1.84773 1.88336 1.90186 Alpha virt. eigenvalues -- 1.96277 1.99797 2.04133 2.06455 2.09471 Alpha virt. eigenvalues -- 2.13407 2.26259 2.27612 2.29537 2.30870 Alpha virt. eigenvalues -- 2.34258 2.34737 2.48628 2.52564 2.56107 Alpha virt. eigenvalues -- 2.66807 2.67807 2.71098 2.94199 3.13106 Alpha virt. eigenvalues -- 3.15759 3.91533 3.98316 4.18014 4.21889 Alpha virt. eigenvalues -- 4.26090 4.48006 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.301657 2 C 0.770397 3 C -0.301613 4 N -0.617082 5 O -0.545240 6 N -0.617309 7 H 0.148593 8 H 0.146514 9 H 0.204408 10 H 0.148606 11 H 0.146555 12 H 0.204495 13 H 0.306621 14 H 0.306713 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.197857 2 C 0.770397 3 C 0.198043 4 N -0.310461 5 O -0.545240 6 N -0.310596 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 694.6529 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0034 Y= -3.9012 Z= 0.6312 Tot= 3.9520 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C3H8N2O1\MILO\15-May-2006\0\\#T B3LYP/6-31G* OPT=GDIIS\\1_3_dimethylurea_150345\\0,1\C,2.1267451083,1 .2359009047,0.0751814629\C,-0.0479600181,0.083157434,-0.0714488903\C,- 2.1340143751,-1.2237735395,0.0764364686\N,1.3242262125,0.0280117681,0. 0828358739\O,-0.643296401,1.114678325,-0.3696200214\N,-0.6868587343,-1 .1319111767,0.0853631296\H,3.0488717513,1.0806048992,-0.4959560412\H,2 .3913301409,1.5716928299,1.0879738004\H,1.5352063676,2.0162907144,-0.4 047760614\H,-2.4603392185,-2.096384095,-0.5004418305\H,-2.5571770108,- 1.2917710694,1.0887348725\H,-2.5142090699,-0.3183298704,-0.3978435004\ H,1.7411383594,-0.8096699512,0.4626299878\H,-0.16864675,-1.9142729922, 0.458231672\\Version=IA64L-G03RevC.02\State=1-A\HF=-303.8777812\RMSD=7 .824e-09\RMSF=4.881e-06\Dipole=0.7122633,-1.2360906,0.6182627\PG=C01 [ X(C3H8N2O1)]\\@ THE MOST SERIOUS THREAT TO THE SURVIVAL OF MANKIND IS NOT NOW IGNORANCE IN THE TRADITIONAL SENSE, BUT A MORALLY NEUTRAL, AN INSENSITIVE OR INHIBITED HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 10 minutes 56.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon May 15 15:39:30 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-1912.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3366. 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 15-May-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_dimethylurea_150345 ----------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,2.1267451083,1.2359009047,0.0751814629 C,0,-0.0479600181,0.083157434,-0.0714488903 C,0,-2.1340143751,-1.2237735395,0.0764364686 N,0,1.3242262125,0.0280117681,0.0828358739 O,0,-0.643296401,1.114678325,-0.3696200214 N,0,-0.6868587343,-1.1319111767,0.0853631296 H,0,3.0488717513,1.0806048992,-0.4959560412 H,0,2.3913301409,1.5716928299,1.0879738004 H,0,1.5352063676,2.0162907144,-0.4047760614 H,0,-2.4603392185,-2.096384095,-0.5004418305 H,0,-2.5571770108,-1.2917710694,1.0887348725 H,0,-2.5142090699,-0.3183298704,-0.3978435004 H,0,1.7411383594,-0.8096699512,0.4626299878 H,0,-0.16864675,-1.9142729922,0.458231672 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.465697 0.000000 3 C 4.919763 2.466082 0.000000 4 N 1.450204 1.381933 3.677830 0.000000 5 O 2.808144 1.227749 2.808837 2.292751 0.000000 6 N 3.677364 1.381728 1.450096 2.321614 2.292612 7 H 1.095734 3.281078 5.700886 2.101750 3.694486 8 H 1.099322 3.083851 5.414479 2.128841 3.397411 9 H 1.090544 2.520819 4.918614 2.058041 2.357968 10 H 5.698843 3.279331 1.095776 4.379065 3.691840 11 H 5.418076 3.087495 1.099290 4.221250 3.403048 12 H 4.917097 2.519942 1.090558 3.883889 2.356825 13 H 2.117350 2.069602 3.916304 1.009837 3.175104 14 H 3.916522 2.069989 2.117835 2.478318 3.175717 6 7 8 9 10 6 N 0.000000 7 H 4.380507 0.000000 8 H 4.217813 1.783918 0.000000 9 H 3.884454 1.781854 1.777334 0.000000 10 H 2.102049 6.359614 6.286219 5.734774 0.000000 11 H 2.128474 6.290246 5.717268 5.470050 1.783890 12 H 2.057817 5.737117 5.462980 4.674213 1.781826 13 H 2.478173 2.490420 2.546506 2.963251 4.498395 14 H 1.009784 4.498021 4.370585 4.370038 2.490798 11 12 13 14 11 H 0.000000 12 H 1.777456 0.000000 13 H 4.370348 4.369189 0.000000 14 H 2.547571 2.963370 2.206229 0.000000 Framework group C1[X(C3H8N2O)] Deg. of freedom 36 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.459741 -0.011806 0.075389 2 6 0 0.000061 0.110623 -0.045638 3 6 0 -2.460022 -0.011789 0.075047 4 7 0 1.160832 -0.638653 -0.076240 5 8 0 0.000267 1.338365 -0.041663 6 7 0 -1.160781 -0.638242 -0.074303 7 1 0 3.180900 -0.448573 -0.624466 8 1 0 2.856437 -0.107320 1.096183 9 1 0 2.337743 1.048015 -0.150844 10 1 0 -3.178710 -0.444195 -0.630105 11 1 0 -2.860828 -0.112805 1.093668 12 1 0 -2.336466 1.049178 -0.144957 13 1 0 1.102983 -1.637291 0.062123 14 1 0 -1.103239 -1.637836 0.056711 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7549368 2.1335078 1.7954155 94 basis functions, 138 primitive gaussians, 94 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 247.3029301163 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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) (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) SCF Done: E(RPBE+HF-PBE) = -301.901099081 A.U. after 10 cycles Convg = 0.9048D-08 -V/T = 2.0090 S**2 = 0.0000 NROrb= 94 NOA= 24 NOB= 24 NVA= 70 NVB= 70 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 = 180.4126 Anisotropy = 39.2535 XX= 198.3257 YX= 19.4937 ZX= 1.0998 XY= 16.9720 YY= 164.8764 ZY= 1.8524 XZ= 2.2261 YZ= 3.5436 ZZ= 178.0356 Eigenvalues: 156.7065 177.9497 206.5816 2 C Isotropic = 71.8661 Anisotropy = 71.9466 XX= -1.8894 YX= 0.0175 ZX= 0.0300 XY= -0.0015 YY= 97.6808 ZY= 0.1024 XZ= 0.0923 YZ= 1.3442 ZZ= 119.8068 Eigenvalues: -1.8894 97.6572 119.8304 3 C Isotropic = 180.4389 Anisotropy = 39.2633 XX= 198.3470 YX= -19.5275 ZX= -1.0917 XY= -16.9988 YY= 164.8760 ZY= 1.7913 XZ= -2.2124 YZ= 3.4492 ZZ= 178.0937 Eigenvalues: 156.6990 178.0034 206.6144 4 N Isotropic = 207.2227 Anisotropy = 93.1077 XX= 237.6094 YX= -40.3157 ZX= 3.2535 XY= -59.8710 YY= 190.0425 ZY= -1.8587 XZ= -2.8434 YZ= -1.5763 ZZ= 194.0160 Eigenvalues: 158.3228 194.0507 269.2944 5 O Isotropic = 81.1337 Anisotropy = 465.2531 XX= -37.7335 YX= -0.2356 ZX= 0.0834 XY= -0.0887 YY= -108.7929 ZY= -5.1665 XZ= 0.1382 YZ= -47.2774 ZZ= 389.9275 Eigenvalues: -110.1682 -37.7332 391.3025 6 N Isotropic = 207.2325 Anisotropy = 93.1550 XX= 237.6557 YX= 40.3430 ZX= -3.0983 XY= 59.9033 YY= 189.9775 ZY= -1.9745 XZ= 2.7603 YZ= -1.5595 ZZ= 194.0642 Eigenvalues: 158.2581 194.1035 269.3358 7 H Isotropic = 29.5804 Anisotropy = 11.8758 XX= 34.8170 YX= -1.0032 ZX= -4.7609 XY= -0.3330 YY= 25.2547 ZY= 1.5464 XZ= -4.4248 YZ= 2.9690 ZZ= 28.6695 Eigenvalues: 23.8587 27.3850 37.4976 8 H Isotropic = 29.6948 Anisotropy = 12.0692 XX= 31.7015 YX= 1.6786 ZX= 5.3132 XY= 1.5490 YY= 24.3553 ZY= 0.3203 XZ= 5.2261 YZ= -0.6914 ZZ= 33.0275 Eigenvalues: 23.7547 27.5887 37.7409 9 H Isotropic = 28.0008 Anisotropy = 8.0358 XX= 29.1628 YX= 3.1497 ZX= -0.4446 XY= 1.2548 YY= 31.8571 ZY= -1.7123 XZ= -0.1799 YZ= -1.7386 ZZ= 22.9824 Eigenvalues: 22.6571 27.9873 33.3580 10 H Isotropic = 29.5805 Anisotropy = 11.8855 XX= 34.7908 YX= 0.9638 ZX= 4.7893 XY= 0.3009 YY= 25.2274 ZY= 1.5317 XZ= 4.4535 YZ= 2.9577 ZZ= 28.7233 Eigenvalues: 23.8514 27.3860 37.5042 11 H Isotropic = 29.6926 Anisotropy = 12.0761 XX= 31.7304 YX= -1.6497 ZX= -5.3261 XY= -1.5309 YY= 24.3508 ZY= 0.2776 XZ= -5.2405 YZ= -0.7430 ZZ= 32.9965 Eigenvalues: 23.7469 27.5874 37.7433 12 H Isotropic = 27.9950 Anisotropy = 8.0207 XX= 29.1602 YX= -3.1403 ZX= 0.4243 XY= -1.2434 YY= 31.8699 ZY= -1.6654 XZ= 0.1619 YZ= -1.6902 ZZ= 22.9551 Eigenvalues: 22.6480 27.9950 33.3422 13 H Isotropic = 29.9390 Anisotropy = 12.3907 XX= 30.8917 YX= -0.4793 ZX= 0.6623 XY= -2.2716 YY= 37.7553 ZY= -1.4150 XZ= 0.8937 YZ= -1.8359 ZZ= 21.1699 Eigenvalues: 20.9701 30.6474 38.1994 14 H Isotropic = 29.9289 Anisotropy = 12.3995 XX= 30.8824 YX= 0.4880 ZX= -0.6382 XY= 2.2832 YY= 37.7668 ZY= -1.3363 XZ= -0.8688 YZ= -1.7344 ZZ= 21.1374 Eigenvalues: 20.9571 30.6343 38.1952 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.05604 -14.33046 -14.33023 -10.28506 -10.19769 Alpha occ. eigenvalues -- -10.19756 -1.06821 -0.94645 -0.92087 -0.74023 Alpha occ. eigenvalues -- -0.68031 -0.59400 -0.57550 -0.50128 -0.46517 Alpha occ. eigenvalues -- -0.44389 -0.43283 -0.41786 -0.39009 -0.38504 Alpha occ. eigenvalues -- -0.37687 -0.25518 -0.24196 -0.23456 Alpha virt. eigenvalues -- 0.09136 0.10661 0.15813 0.16798 0.18333 Alpha virt. eigenvalues -- 0.19546 0.20759 0.21015 0.21964 0.22522 Alpha virt. eigenvalues -- 0.26745 0.33812 0.44388 0.46020 0.68656 Alpha virt. eigenvalues -- 0.69203 0.71136 0.71155 0.74916 0.76672 Alpha virt. eigenvalues -- 0.79735 0.84173 0.92894 0.97296 1.02269 Alpha virt. eigenvalues -- 1.03007 1.04316 1.05031 1.07316 1.11523 Alpha virt. eigenvalues -- 1.12528 1.19944 1.20868 1.23315 1.29375 Alpha virt. eigenvalues -- 1.40557 1.54183 1.61668 1.63441 1.64890 Alpha virt. eigenvalues -- 1.71943 1.75973 1.88375 1.95574 1.95795 Alpha virt. eigenvalues -- 2.02495 2.05109 2.05165 2.05731 2.08511 Alpha virt. eigenvalues -- 2.14851 2.32544 2.32602 2.34119 2.36142 Alpha virt. eigenvalues -- 2.38059 2.38218 2.47441 2.54920 2.68772 Alpha virt. eigenvalues -- 2.69287 2.70184 2.71779 2.71826 2.72923 Alpha virt. eigenvalues -- 2.86871 2.91924 3.05111 3.08016 3.51963 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.213424 2 C 0.921678 3 C -0.213137 4 N -0.677790 5 O -0.553192 6 N -0.678366 7 H 0.147475 8 H 0.142320 9 H 0.192731 10 H 0.147449 11 H 0.142384 12 H 0.192689 13 H 0.224525 14 H 0.224657 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.269102 2 C 0.921678 3 C 0.269385 4 N -0.453265 5 O -0.553192 6 N -0.453709 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 694.2625 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0027 Y= -3.8044 Z= 0.7204 Tot= 3.8720 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C3H8N2O1\MILO\15-May-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\1_3_dimethylurea_15034 5\\0,1\C,0,2.1267451083,1.2359009047,0.0751814629\C,0,-0.0479600181,0. 083157434,-0.0714488903\C,0,-2.1340143751,-1.2237735395,0.0764364686\N ,0,1.3242262125,0.0280117681,0.0828358739\O,0,-0.643296401,1.114678325 ,-0.3696200214\N,0,-0.6868587343,-1.1319111767,0.0853631296\H,0,3.0488 717513,1.0806048992,-0.4959560412\H,0,2.3913301409,1.5716928299,1.0879 738004\H,0,1.5352063676,2.0162907144,-0.4047760614\H,0,-2.4603392185,- 2.096384095,-0.5004418305\H,0,-2.5571770108,-1.2917710694,1.0887348725 \H,0,-2.5142090699,-0.3183298704,-0.3978435004\H,0,1.7411383594,-0.809 6699512,0.4626299878\H,0,-0.16864675,-1.9142729922,0.458231672\\Versio n=IA64L-G03RevC.02\State=1-A\HF=-301.9010991\RMSD=9.048e-09\Dipole=0.6 896965,-1.1964817,0.6429324\PG=C01 [X(C3H8N2O1)]\\@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 47.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon May 15 15:41:08 2006.