Entering Gaussian System, Link 0=g03 Input=pyridine4H.gjf Output=pyridine4H.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-22690.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 22691. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.05, 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., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Linux-G03RevB.05 8-Nov-2003 15-May-2008 ********************************************** %chk=pyridine4H.chk %mem=6MW %nproc=2 Will use up to 2 processors via shared memory. --------------------------------------------------- # B3LYP/LANL2DZ OPT geom=AllCheck nosymm Freq=Raman --------------------------------------------------- 1/14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110,15=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: pyridine4H.chk Charge = 0 Multiplicity = 1 C,0,0.4799568251,-0.0049268615,-0.4299623686 C,0,0.1637398227,-0.0259979076,0.9414002875 C,0,1.2141617465,-0.0081323537,1.8781464042 C,0,2.5398699477,0.0282988159,1.4077752847 C,0,2.7633302684,0.0425796087,0.0169134116 N,0,1.7576295565,0.0269331014,-0.8949166415 H,0,1.0065940291,-0.0234258676,2.9450036478 H,0,-0.29873137,-0.0115828367,-1.1880525351 H,0,-0.8746017594,-0.0569219273,1.2591970418 H,0,3.3802282086,0.0459381979,2.0958076585 H,0,3.7715945008,0.0626842971,-0.3892490542 H,0,0.9362666887,0.0498476921,-3.4922372786 H,0,0.4875025313,0.0312018539,-4.0874106016 H,0,3.6491351309,-0.0718772969,-2.9995039796 H,0,4.380276404,-0.0612347366,-3.1519219656 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 estimate D2E/DX2 ! ! R2 R(1,6) 1.36 estimate D2E/DX2 ! ! R3 R(1,8) 1.0868 estimate D2E/DX2 ! ! R4 R(2,3) 1.4076 estimate D2E/DX2 ! ! R5 R(2,9) 1.0863 estimate D2E/DX2 ! ! R6 R(3,4) 1.4072 estimate D2E/DX2 ! ! R7 R(3,7) 1.087 estimate D2E/DX2 ! ! R8 R(4,5) 1.4088 estimate D2E/DX2 ! ! R9 R(4,10) 1.0862 estimate D2E/DX2 ! ! R10 R(5,6) 1.3576 estimate D2E/DX2 ! ! R11 R(5,11) 1.0872 estimate D2E/DX2 ! ! R12 R(6,12) 2.7242 estimate D2E/DX2 ! ! R13 R(6,13) 3.4359 estimate D2E/DX2 ! ! R14 R(6,14) 2.8314 estimate D2E/DX2 ! ! R15 R(6,15) 3.4612 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.991 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.2367 estimate D2E/DX2 ! ! A3 A(6,1,8) 115.7721 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.7229 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0131 estimate D2E/DX2 ! ! A6 A(3,2,9) 121.264 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.7474 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.698 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.5545 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.6674 estimate D2E/DX2 ! ! A11 A(3,4,10) 121.1685 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.1641 estimate D2E/DX2 ! ! A13 A(4,5,6) 123.0577 estimate D2E/DX2 ! ! A14 A(4,5,11) 121.0734 estimate D2E/DX2 ! ! A15 A(6,5,11) 115.8684 estimate D2E/DX2 ! ! A16 A(1,6,5) 117.813 estimate D2E/DX2 ! ! A17 A(1,6,12) 92.4586 estimate D2E/DX2 ! ! A18 A(1,6,13) 88.3039 estimate D2E/DX2 ! ! A19 A(1,6,14) 151.7506 estimate D2E/DX2 ! ! A20 A(1,6,15) 159.0955 estimate D2E/DX2 ! ! A21 A(5,6,12) 149.7251 estimate D2E/DX2 ! ! A22 A(5,6,13) 153.8827 estimate D2E/DX2 ! ! A23 A(5,6,14) 90.2725 estimate D2E/DX2 ! ! A24 A(5,6,15) 82.9318 estimate D2E/DX2 ! ! A25 A(12,6,13) 4.1665 estimate D2E/DX2 ! ! A26 A(12,6,14) 59.5378 estimate D2E/DX2 ! ! A27 A(12,6,15) 66.8562 estimate D2E/DX2 ! ! A28 A(13,6,14) 63.6629 estimate D2E/DX2 ! ! A29 A(13,6,15) 70.9886 estimate D2E/DX2 ! ! A30 A(14,6,15) 7.354 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.256 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.6552 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6312 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.4576 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1899 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.7265 estimate D2E/DX2 ! ! D7 D(2,1,6,13) 179.9597 estimate D2E/DX2 ! ! D8 D(2,1,6,14) 173.1087 estimate D2E/DX2 ! ! D9 D(2,1,6,15) 172.2196 estimate D2E/DX2 ! ! D10 D(8,1,6,5) 179.703 estimate D2E/DX2 ! ! D11 D(8,1,6,12) 0.1664 estimate D2E/DX2 ! ! D12 D(8,1,6,13) -0.1475 estimate D2E/DX2 ! ! D13 D(8,1,6,14) -6.9984 estimate D2E/DX2 ! ! D14 D(8,1,6,15) -7.8876 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.0837 estimate D2E/DX2 ! ! D16 D(1,2,3,7) 179.9927 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 179.8264 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -0.0973 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -0.1334 estimate D2E/DX2 ! ! D20 D(2,3,4,10) 179.8255 estimate D2E/DX2 ! ! D21 D(7,3,4,5) 179.7904 estimate D2E/DX2 ! ! D22 D(7,3,4,10) -0.2507 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.2072 estimate D2E/DX2 ! ! D24 D(3,4,5,11) -179.5139 estimate D2E/DX2 ! ! D25 D(10,4,5,6) -179.7521 estimate D2E/DX2 ! ! D26 D(10,4,5,11) 0.5268 estimate D2E/DX2 ! ! D27 D(4,5,6,1) -0.0464 estimate D2E/DX2 ! ! D28 D(4,5,6,12) 179.0352 estimate D2E/DX2 ! ! D29 D(4,5,6,13) 179.614 estimate D2E/DX2 ! ! D30 D(4,5,6,14) -176.8802 estimate D2E/DX2 ! ! D31 D(4,5,6,15) -177.3243 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.6881 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -1.2303 estimate D2E/DX2 ! ! D34 D(11,5,6,13) -0.6514 estimate D2E/DX2 ! ! D35 D(11,5,6,14) 2.8544 estimate D2E/DX2 ! ! D36 D(11,5,6,15) 2.4103 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 91 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479957 -0.004927 -0.429962 2 6 0 0.163740 -0.025998 0.941400 3 6 0 1.214162 -0.008132 1.878146 4 6 0 2.539870 0.028299 1.407775 5 6 0 2.763330 0.042580 0.016913 6 7 0 1.757630 0.026933 -0.894917 7 1 0 1.006594 -0.023426 2.945004 8 1 0 -0.298731 -0.011583 -1.188053 9 1 0 -0.874602 -0.056922 1.259197 10 1 0 3.380228 0.045938 2.095808 11 1 0 3.771595 0.062684 -0.389249 12 1 0 0.936267 0.049848 -3.492237 13 1 0 0.487503 0.031202 -4.087411 14 1 0 3.649135 -0.071877 -2.999504 15 1 0 4.380276 -0.061235 -3.151922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407506 0.000000 3 C 2.422072 1.407551 0.000000 4 C 2.760729 2.422075 1.407153 0.000000 5 C 2.327176 2.759936 2.422124 1.408771 0.000000 6 N 1.360017 2.432148 2.826034 2.431932 1.357613 7 H 3.415858 2.173669 1.086969 2.171792 3.415288 8 H 1.086784 2.179141 3.419128 3.846761 3.291063 9 H 2.165824 1.086326 2.179085 3.418765 3.845480 10 H 3.846255 3.418132 2.177646 1.086233 2.168496 11 H 3.292584 3.846441 3.418561 2.178904 1.087184 12 H 3.096570 4.501077 5.377881 5.155786 3.956305 13 H 3.657634 5.039547 6.009780 5.865943 4.693080 14 H 4.080529 5.261256 5.452030 4.545835 3.145874 15 H 4.756546 5.876709 5.943794 4.917921 3.559046 6 7 8 9 10 6 N 0.000000 7 H 3.913001 0.000000 8 H 2.077506 4.334301 0.000000 9 H 3.402334 2.526255 2.514501 0.000000 10 H 3.402590 2.521921 4.931713 4.337520 0.000000 11 H 2.076784 4.332422 4.148633 4.931412 2.515741 12 H 2.724195 6.438042 2.615007 5.085939 6.099115 13 H 3.435878 7.051758 3.004375 5.518089 6.826439 14 H 2.831403 6.505578 4.344035 6.212967 5.103763 15 H 3.461231 6.968189 5.074679 6.860884 5.343243 11 12 13 14 15 11 H 0.000000 12 H 4.203306 0.000000 13 H 4.945973 0.745633 0.000000 14 H 2.616588 2.759938 3.345159 0.000000 15 H 2.831645 3.462565 4.004669 0.746935 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1687263 3.3639393 2.0384104 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9799028570 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5939. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590092643 A.U. after 14 cycles Convg = 0.4538D-08 -V/T = 2.0064 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34174 -10.23812 -10.23791 -10.22643 -10.21757 Alpha occ. eigenvalues -- -10.21748 -0.95456 -0.81528 -0.77381 -0.64036 Alpha occ. eigenvalues -- -0.63818 -0.53839 -0.48925 -0.48271 -0.44400 Alpha occ. eigenvalues -- -0.42165 -0.40665 -0.40413 -0.40331 -0.37589 Alpha occ. eigenvalues -- -0.29640 -0.27540 -0.25494 Alpha virt. eigenvalues -- -0.03943 -0.02771 0.10709 0.11773 0.13935 Alpha virt. eigenvalues -- 0.14191 0.14518 0.16632 0.17613 0.18414 Alpha virt. eigenvalues -- 0.23026 0.23332 0.26607 0.27849 0.28779 Alpha virt. eigenvalues -- 0.32701 0.34405 0.35064 0.36072 0.37732 Alpha virt. eigenvalues -- 0.40608 0.41349 0.43601 0.43658 0.45396 Alpha virt. eigenvalues -- 0.48684 0.50628 0.56413 0.61461 0.63035 Alpha virt. eigenvalues -- 0.65931 0.66062 0.66972 0.70117 0.78670 Alpha virt. eigenvalues -- 0.81098 0.90379 1.04943 1.08376 1.08644 Alpha virt. eigenvalues -- 1.10578 1.14255 1.19004 1.20888 1.23860 Alpha virt. eigenvalues -- 1.34785 1.39289 1.45999 1.68289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.392018 0.410403 -0.094675 -0.036862 -0.227527 0.509228 2 C 0.410403 5.149527 0.533035 -0.055298 -0.035946 -0.042863 3 C -0.094675 0.533035 5.024820 0.533952 -0.095696 -0.037158 4 C -0.036862 -0.055298 0.533952 5.157143 0.406453 -0.043076 5 C -0.227527 -0.035946 -0.095696 0.406453 5.393577 0.515826 6 N 0.509228 -0.042863 -0.037158 -0.043076 0.515826 6.198371 7 H 0.003867 -0.024879 0.324320 -0.025061 0.003873 -0.000289 8 H 0.334641 -0.057197 0.004625 -0.001830 0.008496 -0.033206 9 H -0.013698 0.300494 -0.014697 0.004997 0.001599 0.003485 10 H 0.001588 0.004941 -0.015152 0.300019 -0.012923 0.003513 11 H 0.008692 -0.001859 0.004607 -0.058461 0.334182 -0.032755 12 H 0.007367 0.000586 0.000000 0.000019 -0.000765 0.003352 13 H 0.001093 0.000061 0.000001 -0.000008 -0.000307 -0.003200 14 H -0.000574 0.000010 0.000000 0.000534 0.006110 0.002514 15 H -0.000235 -0.000007 0.000001 0.000093 0.001150 -0.002544 7 8 9 10 11 12 1 C 0.003867 0.334641 -0.013698 0.001588 0.008692 0.007367 2 C -0.024879 -0.057197 0.300494 0.004941 -0.001859 0.000586 3 C 0.324320 0.004625 -0.014697 -0.015152 0.004607 0.000000 4 C -0.025061 -0.001830 0.004997 0.300019 -0.058461 0.000019 5 C 0.003873 0.008496 0.001599 -0.012923 0.334182 -0.000765 6 N -0.000289 -0.033206 0.003485 0.003513 -0.032755 0.003352 7 H 0.487560 -0.000080 -0.001725 -0.001752 -0.000080 0.000000 8 H -0.000080 0.501397 0.003461 0.000006 0.000029 -0.000345 9 H -0.001725 0.003461 0.488833 -0.000076 0.000006 -0.000001 10 H -0.001752 0.000006 -0.000076 0.488897 0.003530 0.000000 11 H -0.000080 0.000029 0.000006 0.003530 0.501724 -0.000025 12 H 0.000000 -0.000345 -0.000001 0.000000 -0.000025 0.544018 13 H 0.000000 0.000972 0.000001 0.000000 0.000006 0.392546 14 H 0.000000 -0.000014 0.000000 0.000000 -0.000326 0.001738 15 H 0.000000 0.000004 0.000000 0.000001 0.001467 -0.000074 13 14 15 1 C 0.001093 -0.000574 -0.000235 2 C 0.000061 0.000010 -0.000007 3 C 0.000001 0.000000 0.000001 4 C -0.000008 0.000534 0.000093 5 C -0.000307 0.006110 0.001150 6 N -0.003200 0.002514 -0.002544 7 H 0.000000 0.000000 0.000000 8 H 0.000972 -0.000014 0.000004 9 H 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000001 11 H 0.000006 -0.000326 0.001467 12 H 0.392546 0.001738 -0.000074 13 H 0.662353 0.000035 -0.000080 14 H 0.000035 0.548047 0.392947 15 H -0.000080 0.392947 0.655410 Mulliken atomic charges: 1 1 C -0.295327 2 C -0.181007 3 C -0.167982 4 C -0.182615 5 C -0.298103 6 N -0.041199 7 H 0.234248 8 H 0.239040 9 H 0.227320 10 H 0.227407 11 H 0.239263 12 H 0.051583 13 H -0.053473 14 H 0.048978 15 H -0.048133 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056287 2 C 0.046313 3 C 0.066266 4 C 0.044792 5 C -0.058841 6 N -0.042244 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1109.8475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5597 Y= -0.0336 Z= 2.8760 Tot= 2.9301 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4663 YY= -42.0441 ZZ= -38.4437 XY= 0.1661 XZ= 5.7078 YZ= 0.0276 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8518 YY= -3.7261 ZZ= -0.1257 XY= 0.1661 XZ= 5.7078 YZ= 0.0276 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -158.6463 YYY= -0.8819 ZZZ= 7.2463 XYY= -65.4960 XXY= 0.3557 XXZ= 8.7368 XZZ= -63.7470 YZZ= -0.5587 YYZ= -7.2881 XYZ= 0.2124 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -817.2980 YYYY= -45.4585 ZZZZ= -587.0098 XXXY= 0.0466 XXXZ= 35.6491 YYYX= -3.3103 YYYZ= 0.1779 ZZZX= 47.0289 ZZZY= 0.2865 XXYY= -176.2205 XXZZ= -252.9979 YYZZ= -116.6830 XXYZ= 0.4135 YYXZ= -1.6109 ZZXY= -0.7515 N-N= 2.269799028570D+02 E-N=-1.034265099123D+03 KE= 2.489873834578D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5939. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001959663 0.000203240 -0.000918903 2 6 -0.001111821 -0.000105535 -0.000025803 3 6 0.000065938 -0.000074889 0.000330694 4 6 0.000504039 0.000164731 -0.000120810 5 6 0.000244604 -0.000318145 -0.000140924 6 7 -0.001349683 0.000010636 0.000519927 7 1 -0.000174670 0.000061172 0.000011801 8 1 -0.000477540 -0.000224971 0.000176061 9 1 0.000042073 0.000157259 0.000101642 10 1 0.000128794 -0.000150199 -0.000143812 11 1 0.000006940 0.000244399 0.000205559 12 1 0.000178772 -0.000055198 -0.000131700 13 1 -0.000058328 0.000051757 0.000098258 14 1 0.001362688 0.000131280 0.000124911 15 1 -0.001321468 -0.000095535 -0.000086900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001959663 RMS 0.000535942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002017510 RMS 0.000456638 Search for a local minimum. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00732 0.00749 0.01388 0.01572 0.01982 Eigenvalues --- 0.01989 0.01989 0.01992 0.02082 0.02144 Eigenvalues --- 0.02168 0.02205 0.02234 0.02244 0.02252 Eigenvalues --- 0.02270 0.15931 0.15956 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19950 0.22000 0.22000 0.35140 0.35165 Eigenvalues --- 0.35187 0.35241 0.35252 0.40614 0.41219 Eigenvalues --- 0.44282 0.44417 0.50814 0.525061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.59391730D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01654789 RMS(Int)= 0.00003839 Iteration 2 RMS(Cart)= 0.00007434 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65980 0.00040 0.00000 0.00089 0.00089 2.66069 R2 2.57006 -0.00096 0.00000 -0.00193 -0.00193 2.56813 R3 2.05372 0.00022 0.00000 0.00062 0.00062 2.05435 R4 2.65989 0.00045 0.00000 0.00114 0.00114 2.66102 R5 2.05286 -0.00002 0.00000 -0.00004 -0.00004 2.05281 R6 2.65913 0.00056 0.00000 0.00140 0.00140 2.66053 R7 2.05407 0.00004 0.00000 0.00013 0.00013 2.05420 R8 2.66219 -0.00013 0.00000 -0.00027 -0.00027 2.66192 R9 2.05268 0.00001 0.00000 0.00002 0.00002 2.05270 R10 2.56552 0.00022 0.00000 0.00032 0.00032 2.56584 R11 2.05448 -0.00007 0.00000 -0.00018 -0.00018 2.05430 R12 5.14798 0.00007 0.00000 0.00447 0.00447 5.15245 R13 6.49287 -0.00007 0.00000 -0.00896 -0.00896 6.48391 R14 5.35058 0.00081 0.00000 0.05746 0.05746 5.40803 R15 6.54078 -0.00094 0.00000 -0.12444 -0.12444 6.41634 A1 2.14660 0.00029 0.00000 0.00093 0.00093 2.14753 A2 2.11598 -0.00062 0.00000 -0.00345 -0.00345 2.11253 A3 2.02060 0.00033 0.00000 0.00252 0.00252 2.02313 A4 2.07210 -0.00029 0.00000 -0.00118 -0.00118 2.07092 A5 2.09462 0.00026 0.00000 0.00131 0.00131 2.09593 A6 2.11646 0.00003 0.00000 -0.00013 -0.00013 2.11633 A7 2.07253 -0.00006 0.00000 0.00019 0.00019 2.07272 A8 2.10658 -0.00014 0.00000 -0.00115 -0.00115 2.10543 A9 2.10407 0.00020 0.00000 0.00096 0.00096 2.10503 A10 2.07114 -0.00011 0.00000 -0.00022 -0.00022 2.07091 A11 2.11479 0.00025 0.00000 0.00135 0.00135 2.11613 A12 2.09726 -0.00014 0.00000 -0.00112 -0.00112 2.09614 A13 2.14776 0.00003 0.00000 -0.00012 -0.00012 2.14764 A14 2.11313 -0.00021 0.00000 -0.00116 -0.00116 2.11197 A15 2.02228 0.00018 0.00000 0.00130 0.00129 2.02358 A16 2.05622 0.00014 0.00000 0.00042 0.00041 2.05664 A17 1.61371 0.00012 0.00000 0.00101 0.00101 1.61471 A18 1.54119 -0.00015 0.00000 -0.00074 -0.00072 1.54047 A19 2.64855 0.00094 0.00000 0.00626 0.00627 2.65481 A20 2.77674 -0.00108 0.00000 -0.00667 -0.00669 2.77005 A21 2.61320 -0.00027 0.00000 -0.00141 -0.00140 2.61179 A22 2.68576 0.00001 0.00000 0.00031 0.00030 2.68606 A23 1.57555 -0.00107 0.00000 -0.00644 -0.00645 1.56910 A24 1.44743 0.00093 0.00000 0.00602 0.00603 1.45346 A25 0.07272 0.00027 0.00000 0.00154 0.00158 0.07429 A26 1.03913 0.00080 0.00000 0.00481 0.00484 1.04397 A27 1.16686 -0.00119 0.00000 -0.00743 -0.00743 1.15943 A28 1.11113 0.00108 0.00000 0.00677 0.00677 1.11789 A29 1.23899 -0.00091 0.00000 -0.00557 -0.00558 1.23341 A30 0.12835 -0.00202 0.00000 -0.01273 -0.01268 0.11567 D1 0.00447 -0.00005 0.00000 -0.00235 -0.00235 0.00212 D2 -3.13557 -0.00009 0.00000 -0.00451 -0.00451 -3.14009 D3 -3.13516 -0.00006 0.00000 -0.00267 -0.00266 -3.13782 D4 0.00799 -0.00010 0.00000 -0.00483 -0.00483 0.00316 D5 -0.00331 0.00005 0.00000 0.00191 0.00192 -0.00139 D6 -3.13682 0.00001 0.00000 0.00061 0.00060 -3.13621 D7 3.14089 0.00007 0.00000 0.00330 0.00330 -3.13900 D8 3.02132 0.00010 0.00000 0.00597 0.00598 3.02730 D9 3.00580 -0.00003 0.00000 -0.00271 -0.00270 3.00309 D10 3.13641 0.00005 0.00000 0.00221 0.00222 3.13863 D11 0.00290 0.00002 0.00000 0.00090 0.00090 0.00380 D12 -0.00257 0.00008 0.00000 0.00360 0.00360 0.00102 D13 -0.12215 0.00011 0.00000 0.00627 0.00628 -0.11587 D14 -0.13766 -0.00002 0.00000 -0.00241 -0.00241 -0.14007 D15 -0.00146 0.00001 0.00000 0.00067 0.00066 -0.00080 D16 3.14146 -0.00002 0.00000 -0.00077 -0.00077 3.14069 D17 3.13856 0.00006 0.00000 0.00286 0.00286 3.14142 D18 -0.00170 0.00003 0.00000 0.00142 0.00142 -0.00027 D19 -0.00233 0.00003 0.00000 0.00125 0.00125 -0.00108 D20 3.13855 0.00005 0.00000 0.00218 0.00219 3.14074 D21 3.13793 0.00005 0.00000 0.00268 0.00268 3.14062 D22 -0.00437 0.00007 0.00000 0.00362 0.00362 -0.00075 D23 0.00362 -0.00003 0.00000 -0.00174 -0.00173 0.00188 D24 -3.13311 -0.00008 0.00000 -0.00413 -0.00412 -3.13722 D25 -3.13727 -0.00005 0.00000 -0.00267 -0.00266 -3.13993 D26 0.00919 -0.00010 0.00000 -0.00505 -0.00505 0.00415 D27 -0.00081 -0.00001 0.00000 0.00017 0.00016 -0.00065 D28 3.12475 0.00007 0.00000 0.00280 0.00280 3.12755 D29 3.13486 -0.00007 0.00000 -0.00298 -0.00298 3.13188 D30 -3.08714 -0.00013 0.00000 -0.00239 -0.00238 -3.08952 D31 -3.09489 0.00015 0.00000 0.00261 0.00263 -3.09226 D32 3.13615 0.00004 0.00000 0.00243 0.00242 3.13857 D33 -0.02147 0.00012 0.00000 0.00507 0.00507 -0.01641 D34 -0.01137 -0.00002 0.00000 -0.00071 -0.00071 -0.01208 D35 0.04982 -0.00008 0.00000 -0.00012 -0.00011 0.04971 D36 0.04207 0.00020 0.00000 0.00488 0.00490 0.04696 Item Value Threshold Converged? Maximum Force 0.002018 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.115568 0.001800 NO RMS Displacement 0.016546 0.001200 NO Predicted change in Energy=-1.322625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482754 -0.006643 -0.432011 2 6 0 0.164471 -0.026076 0.939379 3 6 0 1.215135 -0.008163 1.876756 4 6 0 2.541751 0.027465 1.406670 5 6 0 2.765424 0.042453 0.015997 6 7 0 1.759661 0.026274 -0.896007 7 1 0 1.006050 -0.021490 2.943411 8 1 0 -0.297672 -0.015921 -1.188760 9 1 0 -0.873959 -0.053727 1.257106 10 1 0 3.382815 0.043095 2.093905 11 1 0 3.774082 0.065794 -0.388751 12 1 0 0.941479 0.045750 -3.496840 13 1 0 0.490373 0.035081 -4.083723 14 1 0 3.685468 -0.064147 -3.010962 15 1 0 4.319120 -0.066361 -3.125180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407974 0.000000 3 C 2.422146 1.408152 0.000000 4 C 2.760685 2.423363 1.407892 0.000000 5 C 2.326737 2.760849 2.422474 1.408626 0.000000 6 N 1.358996 2.432286 2.825935 2.431869 1.357782 7 H 3.415777 2.173573 1.087036 2.173096 3.416027 8 H 1.087115 2.177763 3.418484 3.847136 3.292021 9 H 2.167027 1.086302 2.179532 3.419947 3.846390 10 H 3.846177 3.419862 2.179132 1.086243 2.167689 11 H 3.292410 3.847293 3.418508 2.177991 1.087086 12 H 3.099411 4.504324 5.380829 5.158063 3.958132 13 H 3.651958 5.034034 6.004536 5.861111 4.688669 14 H 4.112380 5.291886 5.476811 4.564203 3.165489 15 H 4.687690 5.812347 5.887060 4.868831 3.506110 6 7 8 9 10 6 N 0.000000 7 H 3.912971 0.000000 8 H 2.078486 4.332962 0.000000 9 H 3.402684 2.525688 2.513125 0.000000 10 H 3.402130 2.524845 4.932074 4.339324 0.000000 11 H 2.077682 4.332773 4.150406 4.932283 2.513401 12 H 2.726560 6.440925 2.620407 5.089766 6.100537 13 H 3.431137 7.046256 3.000737 5.513052 6.821244 14 H 2.861807 6.529598 4.380427 6.245390 5.114955 15 H 3.395383 6.914206 5.006699 6.795048 5.303537 11 12 13 14 15 11 H 0.000000 12 H 4.205265 0.000000 13 H 4.943329 0.740299 0.000000 14 H 2.626924 2.788840 3.371838 0.000000 15 H 2.793309 3.399876 3.948215 0.643868 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1747932 3.3688367 2.0411299 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1145014924 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5942. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.581472838 A.U. after 11 cycles Convg = 0.9080D-08 -V/T = 2.0060 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5942. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000768303 0.000146155 -0.000384118 2 6 -0.000136658 0.000047959 0.000197001 3 6 -0.000011033 0.000011544 -0.000008630 4 6 0.000013839 0.000014319 -0.000009747 5 6 -0.000014186 -0.000168776 -0.000084258 6 7 -0.000831065 -0.000039478 0.000250722 7 1 -0.000027492 -0.000001618 0.000008677 8 1 -0.000103228 -0.000126758 0.000045563 9 1 0.000036147 0.000019366 0.000029086 10 1 0.000007991 -0.000042109 -0.000006782 11 1 0.000014303 0.000118225 0.000032278 12 1 0.002491665 0.000030931 0.002934262 13 1 -0.002364420 -0.000029104 -0.002957885 14 1 -0.099089715 0.000407338 0.018260526 15 1 0.099245550 -0.000387995 -0.018306693 ------------------------------------------------------------------- Cartesian Forces: Max 0.099245550 RMS 0.021275008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109970915 RMS 0.024918669 Search for a local minimum. Step number 2 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 Trust test=-6.52D+01 RLast= 1.41D-01 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.98144. Iteration 1 RMS(Cart)= 0.01623320 RMS(Int)= 0.00003521 Iteration 2 RMS(Cart)= 0.00007175 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66069 0.00025 -0.00087 0.00000 -0.00087 2.65982 R2 2.56813 -0.00054 0.00189 0.00000 0.00189 2.57002 R3 2.05435 0.00004 -0.00061 0.00000 -0.00061 2.05374 R4 2.66102 -0.00003 -0.00112 0.00000 -0.00112 2.65991 R5 2.05281 -0.00003 0.00004 0.00000 0.00004 2.05286 R6 2.66053 0.00000 -0.00137 0.00000 -0.00137 2.65916 R7 2.05420 0.00001 -0.00012 0.00000 -0.00012 2.05408 R8 2.66192 -0.00001 0.00027 0.00000 0.00027 2.66219 R9 2.05270 0.00000 -0.00002 0.00000 -0.00002 2.05268 R10 2.56584 -0.00002 -0.00031 0.00000 -0.00031 2.56552 R11 2.05430 0.00000 0.00018 0.00000 0.00018 2.05448 R12 5.15245 -0.00355 -0.00439 0.00000 -0.00439 5.14806 R13 6.48391 0.00362 0.00879 0.00000 0.00879 6.49270 R14 5.40803 -0.08019 -0.05639 0.00000 -0.05639 5.35164 R15 6.41634 0.08684 0.12213 0.00000 0.12213 6.53847 A1 2.14753 0.00001 -0.00092 0.00000 -0.00092 2.14662 A2 2.11253 -0.00012 0.00339 0.00000 0.00339 2.11592 A3 2.02313 0.00011 -0.00247 0.00000 -0.00247 2.02065 A4 2.07092 -0.00003 0.00116 0.00000 0.00116 2.07208 A5 2.09593 0.00006 -0.00129 0.00000 -0.00129 2.09465 A6 2.11633 -0.00003 0.00013 0.00000 0.00013 2.11645 A7 2.07272 -0.00005 -0.00018 0.00000 -0.00018 2.07254 A8 2.10543 0.00000 0.00112 0.00000 0.00112 2.10656 A9 2.10503 0.00005 -0.00094 0.00000 -0.00094 2.10409 A10 2.07091 -0.00003 0.00022 0.00000 0.00022 2.07113 A11 2.11613 0.00003 -0.00132 0.00000 -0.00132 2.11481 A12 2.09614 0.00000 0.00110 0.00000 0.00110 2.09724 A13 2.14764 0.00001 0.00012 0.00000 0.00012 2.14776 A14 2.11197 -0.00004 0.00114 0.00000 0.00114 2.11311 A15 2.02358 0.00003 -0.00127 0.00000 -0.00127 2.02231 A16 2.05664 0.00008 -0.00041 0.00000 -0.00041 2.05623 A17 1.61471 0.00125 -0.00099 0.00000 -0.00099 1.61373 A18 1.54047 -0.00124 0.00071 0.00000 0.00071 1.54118 A19 2.65481 -0.05516 -0.00615 0.00000 -0.00615 2.64866 A20 2.77005 0.05511 0.00656 0.00000 0.00657 2.77662 A21 2.61179 -0.00133 0.00138 0.00000 0.00138 2.61317 A22 2.68606 0.00116 -0.00029 0.00000 -0.00029 2.68577 A23 1.56910 0.05489 0.00633 0.00000 0.00633 1.57543 A24 1.45346 -0.05486 -0.00592 0.00000 -0.00592 1.44755 A25 0.07429 0.00249 -0.00155 0.00000 -0.00155 0.07275 A26 1.04397 -0.05597 -0.00475 0.00000 -0.00475 1.03922 A27 1.15943 0.05330 0.00729 0.00000 0.00729 1.16672 A28 1.11789 -0.05356 -0.00664 0.00000 -0.00664 1.11125 A29 1.23341 0.05583 0.00548 0.00000 0.00548 1.23888 A30 0.11567 0.10997 0.01245 0.00000 0.01245 0.12812 D1 0.00212 -0.00004 0.00230 0.00000 0.00230 0.00442 D2 -3.14009 0.00005 0.00443 0.00000 0.00443 -3.13566 D3 -3.13782 -0.00014 0.00261 0.00000 0.00261 -3.13521 D4 0.00316 -0.00005 0.00474 0.00000 0.00474 0.00790 D5 -0.00139 -0.00021 -0.00189 0.00000 -0.00189 -0.00328 D6 -3.13621 0.00005 -0.00059 0.00000 -0.00059 -3.13681 D7 -3.13900 -0.00003 -0.00324 0.00000 -0.00324 3.14095 D8 3.02730 0.00157 -0.00587 0.00000 -0.00587 3.02143 D9 3.00309 -0.00184 0.00265 0.00000 0.00265 3.00575 D10 3.13863 -0.00011 -0.00218 0.00000 -0.00218 3.13645 D11 0.00380 0.00015 -0.00088 0.00000 -0.00088 0.00292 D12 0.00102 0.00007 -0.00353 0.00000 -0.00353 -0.00251 D13 -0.11587 0.00167 -0.00616 0.00000 -0.00616 -0.12203 D14 -0.14007 -0.00175 0.00236 0.00000 0.00236 -0.13771 D15 -0.00080 0.00014 -0.00065 0.00000 -0.00065 -0.00145 D16 3.14069 0.00006 0.00076 0.00000 0.00076 3.14145 D17 3.14142 0.00005 -0.00281 0.00000 -0.00281 3.13862 D18 -0.00027 -0.00003 -0.00140 0.00000 -0.00140 -0.00167 D19 -0.00108 0.00001 -0.00122 0.00000 -0.00122 -0.00230 D20 3.14074 -0.00015 -0.00215 0.00000 -0.00215 3.13859 D21 3.14062 0.00009 -0.00263 0.00000 -0.00263 3.13798 D22 -0.00075 -0.00007 -0.00356 0.00000 -0.00356 -0.00431 D23 0.00188 -0.00027 0.00170 0.00000 0.00170 0.00358 D24 -3.13722 -0.00033 0.00404 0.00000 0.00404 -3.13318 D25 -3.13993 -0.00012 0.00262 0.00000 0.00262 -3.13732 D26 0.00415 -0.00018 0.00495 0.00000 0.00495 0.00910 D27 -0.00065 0.00037 -0.00016 0.00000 -0.00016 -0.00081 D28 3.12755 -0.00012 -0.00275 0.00000 -0.00275 3.12481 D29 3.13188 -0.00007 0.00292 0.00000 0.00292 3.13480 D30 -3.08952 0.00503 0.00233 0.00000 0.00233 -3.08719 D31 -3.09226 -0.00579 -0.00258 0.00000 -0.00258 -3.09484 D32 3.13857 0.00042 -0.00238 0.00000 -0.00238 3.13619 D33 -0.01641 -0.00007 -0.00497 0.00000 -0.00497 -0.02138 D34 -0.01208 -0.00002 0.00070 0.00000 0.00070 -0.01138 D35 0.04971 0.00509 0.00011 0.00000 0.00011 0.04982 D36 0.04696 -0.00574 -0.00481 0.00000 -0.00481 0.04216 Item Value Threshold Converged? Maximum Force 0.109971 0.000450 NO RMS Force 0.024919 0.000300 NO Maximum Displacement 0.113420 0.001800 NO RMS Displacement 0.016239 0.001200 NO Predicted change in Energy=-1.056531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480009 -0.004959 -0.430000 2 6 0 0.163753 -0.025999 0.941363 3 6 0 1.214179 -0.008133 1.878121 4 6 0 2.539905 0.028283 1.407756 5 6 0 2.763369 0.042577 0.016897 6 7 0 1.757668 0.026921 -0.894936 7 1 0 1.006583 -0.023390 2.944975 8 1 0 -0.298711 -0.011663 -1.188066 9 1 0 -0.874590 -0.056863 1.259158 10 1 0 3.380276 0.045886 2.095774 11 1 0 3.771641 0.062742 -0.389238 12 1 0 0.936365 0.049772 -3.492322 13 1 0 0.487557 0.031274 -4.087342 14 1 0 3.649809 -0.071735 -2.999719 15 1 0 4.379139 -0.061330 -3.151430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407515 0.000000 3 C 2.422073 1.407562 0.000000 4 C 2.760728 2.422099 1.407166 0.000000 5 C 2.327168 2.759953 2.422130 1.408768 0.000000 6 N 1.359998 2.432151 2.826032 2.431931 1.357616 7 H 3.415856 2.173667 1.086971 2.171816 3.415302 8 H 1.086791 2.179116 3.419116 3.846768 3.291081 9 H 2.165846 1.086326 2.179093 3.418787 3.845497 10 H 3.846253 3.418164 2.177674 1.086233 2.168481 11 H 3.292581 3.846457 3.418560 2.178887 1.087182 12 H 3.096623 4.501137 5.377936 5.155828 3.956339 13 H 3.657529 5.039444 6.009682 5.865853 4.692998 14 H 4.081120 5.261825 5.452491 4.546177 3.146239 15 H 4.755268 5.875515 5.942742 4.917010 3.558062 6 7 8 9 10 6 N 0.000000 7 H 3.913001 0.000000 8 H 2.077525 4.334277 0.000000 9 H 3.402341 2.526244 2.514475 0.000000 10 H 3.402582 2.521975 4.931720 4.337553 0.000000 11 H 2.076801 4.332429 4.148666 4.931428 2.515698 12 H 2.724239 6.438096 2.615107 5.086010 6.099142 13 H 3.435790 7.051656 3.004307 5.517995 6.826342 14 H 2.831968 6.506025 4.344710 6.213569 5.103972 15 H 3.460009 6.967189 5.073416 6.859663 5.342506 11 12 13 14 15 11 H 0.000000 12 H 4.203343 0.000000 13 H 4.945924 0.745533 0.000000 14 H 2.616780 2.760470 3.345649 0.000000 15 H 2.830927 3.461394 4.003613 0.745015 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1688438 3.3640297 2.0384614 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9820968526 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5938. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590095008 A.U. after 11 cycles Convg = 0.9023D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5938. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001937684 0.000202185 -0.000908825 2 6 -0.001093752 -0.000102685 -0.000021619 3 6 0.000064549 -0.000073275 0.000324371 4 6 0.000494955 0.000161930 -0.000118737 5 6 0.000239607 -0.000315369 -0.000139810 6 7 -0.001340316 0.000009751 0.000514959 7 1 -0.000171941 0.000060007 0.000011734 8 1 -0.000470597 -0.000223150 0.000173645 9 1 0.000041953 0.000154695 0.000100309 10 1 0.000126536 -0.000148193 -0.000141259 11 1 0.000007035 0.000242042 0.000202391 12 1 0.000220899 -0.000052878 -0.000074713 13 1 -0.000100351 0.000049532 0.000041475 14 1 0.000045128 0.000111162 0.000399204 15 1 -0.000001388 -0.000075754 -0.000363125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937684 RMS 0.000456502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000954308 RMS 0.000230803 Search for a local minimum. Step number 3 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 Eigenvalues --- 0.00749 0.01069 0.01571 0.01963 0.01985 Eigenvalues --- 0.01989 0.01991 0.02072 0.02143 0.02154 Eigenvalues --- 0.02205 0.02228 0.02236 0.02252 0.02265 Eigenvalues --- 0.05001 0.15582 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19949 Eigenvalues --- 0.21948 0.22000 0.35137 0.35162 0.35171 Eigenvalues --- 0.35241 0.35252 0.40592 0.40895 0.44275 Eigenvalues --- 0.44383 0.50727 0.52266 1.837501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.54590546D-05. Quartic linear search produced a step of -0.01897. Iteration 1 RMS(Cart)= 0.00440926 RMS(Int)= 0.00001391 Iteration 2 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000819 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65982 0.00040 0.00000 0.00100 0.00100 2.66082 R2 2.57002 -0.00095 0.00000 -0.00219 -0.00218 2.56784 R3 2.05374 0.00022 0.00000 0.00070 0.00070 2.05444 R4 2.65991 0.00044 0.00000 0.00128 0.00127 2.66118 R5 2.05286 -0.00002 0.00000 -0.00005 -0.00005 2.05281 R6 2.65916 0.00055 0.00000 0.00157 0.00157 2.66073 R7 2.05408 0.00004 0.00000 0.00014 0.00014 2.05422 R8 2.66219 -0.00012 0.00000 -0.00031 -0.00031 2.66188 R9 2.05268 0.00001 0.00000 0.00002 0.00002 2.05271 R10 2.56552 0.00022 0.00000 0.00036 0.00036 2.56588 R11 2.05448 -0.00006 0.00000 -0.00021 -0.00021 2.05427 R12 5.14806 0.00000 0.00000 0.00099 0.00099 5.14905 R13 6.49270 0.00000 0.00000 -0.00158 -0.00157 6.49113 R14 5.35164 -0.00027 -0.00002 -0.00991 -0.00993 5.34171 R15 6.53847 0.00024 0.00004 0.01180 0.01184 6.55031 A1 2.14662 0.00028 0.00000 0.00105 0.00105 2.14767 A2 2.11592 -0.00061 0.00000 -0.00390 -0.00390 2.11202 A3 2.02065 0.00033 0.00000 0.00284 0.00284 2.02349 A4 2.07208 -0.00029 0.00000 -0.00133 -0.00133 2.07076 A5 2.09465 0.00026 0.00000 0.00148 0.00148 2.09613 A6 2.11645 0.00003 0.00000 -0.00015 -0.00015 2.11630 A7 2.07254 -0.00006 0.00000 0.00021 0.00021 2.07274 A8 2.10656 -0.00013 0.00000 -0.00129 -0.00129 2.10527 A9 2.10409 0.00020 0.00000 0.00108 0.00108 2.10517 A10 2.07113 -0.00010 0.00000 -0.00025 -0.00025 2.07088 A11 2.11481 0.00025 0.00000 0.00151 0.00151 2.11633 A12 2.09724 -0.00014 0.00000 -0.00126 -0.00126 2.09598 A13 2.14776 0.00003 0.00000 -0.00014 -0.00014 2.14762 A14 2.11311 -0.00021 0.00000 -0.00131 -0.00131 2.11179 A15 2.02231 0.00018 0.00000 0.00146 0.00146 2.02376 A16 2.05623 0.00014 0.00000 0.00046 0.00046 2.05669 A17 1.61373 0.00015 0.00000 0.00129 0.00128 1.61501 A18 1.54118 -0.00017 0.00000 -0.00095 -0.00093 1.54025 A19 2.64866 0.00023 0.00000 0.00271 0.00272 2.65138 A20 2.77662 -0.00037 0.00000 -0.00319 -0.00320 2.77342 A21 2.61317 -0.00028 0.00000 -0.00173 -0.00172 2.61145 A22 2.68577 0.00003 0.00000 0.00047 0.00046 2.68623 A23 1.57543 -0.00036 0.00000 -0.00299 -0.00300 1.57243 A24 1.44755 0.00022 0.00000 0.00251 0.00251 1.45006 A25 0.07275 0.00031 0.00000 0.00201 0.00205 0.07480 A26 1.03922 0.00007 0.00000 0.00106 0.00108 1.04030 A27 1.16672 -0.00050 0.00000 -0.00427 -0.00426 1.16246 A28 1.11125 0.00039 0.00000 0.00351 0.00351 1.11476 A29 1.23888 -0.00018 0.00000 -0.00190 -0.00191 1.23697 A30 0.12812 -0.00059 0.00000 -0.00573 -0.00569 0.12243 D1 0.00442 -0.00005 0.00000 -0.00273 -0.00273 0.00169 D2 -3.13566 -0.00009 0.00000 -0.00515 -0.00515 -3.14081 D3 -3.13521 -0.00006 0.00000 -0.00311 -0.00311 -3.13831 D4 0.00790 -0.00010 0.00000 -0.00552 -0.00552 0.00237 D5 -0.00328 0.00004 0.00000 0.00228 0.00228 -0.00100 D6 -3.13681 0.00002 0.00000 0.00082 0.00082 -3.13599 D7 3.14095 0.00007 0.00000 0.00382 0.00382 -3.13842 D8 3.02143 0.00010 0.00000 0.00575 0.00575 3.02717 D9 3.00575 -0.00003 0.00000 -0.00238 -0.00238 3.00337 D10 3.13645 0.00005 0.00000 0.00263 0.00263 3.13908 D11 0.00292 0.00002 0.00000 0.00117 0.00117 0.00409 D12 -0.00251 0.00008 0.00000 0.00417 0.00417 0.00166 D13 -0.12203 0.00011 0.00000 0.00610 0.00610 -0.11593 D14 -0.13771 -0.00003 0.00000 -0.00203 -0.00203 -0.13974 D15 -0.00145 0.00001 0.00000 0.00076 0.00075 -0.00069 D16 3.14145 -0.00001 0.00000 -0.00085 -0.00084 3.14061 D17 3.13862 0.00005 0.00000 0.00320 0.00320 -3.14137 D18 -0.00167 0.00003 0.00000 0.00160 0.00160 -0.00007 D19 -0.00230 0.00003 0.00000 0.00145 0.00145 -0.00085 D20 3.13859 0.00004 0.00000 0.00251 0.00251 3.14110 D21 3.13798 0.00005 0.00000 0.00305 0.00305 3.14103 D22 -0.00431 0.00007 0.00000 0.00411 0.00411 -0.00020 D23 0.00358 -0.00003 0.00000 -0.00198 -0.00197 0.00161 D24 -3.13318 -0.00009 0.00000 -0.00472 -0.00471 -3.13789 D25 -3.13732 -0.00005 0.00000 -0.00302 -0.00302 -3.14034 D26 0.00910 -0.00010 0.00000 -0.00576 -0.00576 0.00334 D27 -0.00081 0.00000 0.00000 0.00012 0.00012 -0.00069 D28 3.12481 0.00006 0.00000 0.00306 0.00305 3.12786 D29 3.13480 -0.00007 0.00000 -0.00338 -0.00338 3.13142 D30 -3.08719 -0.00005 0.00000 -0.00179 -0.00178 -3.08897 D31 -3.09484 0.00007 0.00000 0.00217 0.00218 -3.09267 D32 3.13619 0.00005 0.00000 0.00273 0.00272 3.13892 D33 -0.02138 0.00011 0.00000 0.00566 0.00565 -0.01572 D34 -0.01138 -0.00002 0.00000 -0.00078 -0.00078 -0.01216 D35 0.04982 0.00000 0.00000 0.00081 0.00082 0.05063 D36 0.04216 0.00012 0.00000 0.00477 0.00478 0.04694 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.020426 0.001800 NO RMS Displacement 0.004413 0.001200 NO Predicted change in Energy=-1.774952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480906 -0.006869 -0.430467 2 6 0 0.162700 -0.026001 0.941019 3 6 0 1.213655 -0.008101 1.878197 4 6 0 2.540271 0.027336 1.407784 5 6 0 2.763588 0.042433 0.017076 6 7 0 1.757567 0.026226 -0.894677 7 1 0 1.004644 -0.021118 2.944880 8 1 0 -0.299982 -0.016615 -1.186801 9 1 0 -0.875654 -0.053142 1.259025 10 1 0 3.381627 0.042617 2.094671 11 1 0 3.772191 0.066255 -0.387743 12 1 0 0.940149 0.045398 -3.493866 13 1 0 0.485465 0.035815 -4.085382 14 1 0 3.652209 -0.064451 -2.990488 15 1 0 4.377617 -0.066400 -3.162239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408046 0.000000 3 C 2.422159 1.408236 0.000000 4 C 2.760674 2.423542 1.407996 0.000000 5 C 2.326664 2.760973 2.422523 1.408605 0.000000 6 N 1.358842 2.432305 2.825925 2.431863 1.357806 7 H 3.415768 2.173558 1.087046 2.173283 3.416132 8 H 1.087163 2.177563 3.418389 3.847186 3.292153 9 H 2.167205 1.086298 2.179591 3.420109 3.846512 10 H 3.846161 3.420104 2.179343 1.086245 2.167573 11 H 3.292375 3.847407 3.418497 2.177857 1.087072 12 H 3.098073 4.503080 5.379288 5.156248 3.956218 13 H 3.655167 5.037133 6.008033 5.864911 4.692553 14 H 4.076050 5.256890 5.445531 4.537579 3.137915 15 H 4.759252 5.882506 5.951474 4.926433 3.567209 6 7 8 9 10 6 N 0.000000 7 H 3.912970 0.000000 8 H 2.078625 4.332766 0.000000 9 H 3.402732 2.525600 2.512926 0.000000 10 H 3.402065 2.525266 4.932121 4.339576 0.000000 11 H 2.077810 4.332820 4.150657 4.932399 2.513062 12 H 2.724761 6.439413 2.619985 5.088892 6.098572 13 H 3.434957 7.049637 3.003573 5.515727 6.825017 14 H 2.826714 6.499236 4.344581 6.209672 5.093478 15 H 3.466277 6.976812 5.077871 6.866193 5.351540 11 12 13 14 15 11 H 0.000000 12 H 4.203439 0.000000 13 H 4.947325 0.746137 0.000000 14 H 2.608785 2.760566 3.352180 0.000000 15 H 2.842879 3.455237 4.001436 0.745466 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1669467 3.3638538 2.0380822 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9635162273 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5939. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590121501 A.U. after 11 cycles Convg = 0.3091D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5939. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000485499 0.000136909 -0.000401702 2 6 0.000036096 0.000071097 0.000203925 3 6 -0.000011716 0.000023396 -0.000053898 4 6 -0.000103143 -0.000004187 -0.000023636 5 6 0.000070709 -0.000129461 0.000031783 6 7 -0.000574841 -0.000076784 0.000193562 7 1 -0.000008064 -0.000011246 0.000004897 8 1 -0.000044747 -0.000109512 0.000036954 9 1 0.000040613 -0.000000634 0.000005020 10 1 -0.000009685 -0.000025994 -0.000000780 11 1 0.000001624 0.000095130 0.000007117 12 1 -0.000070550 -0.000022380 -0.000394478 13 1 0.000176759 0.000026263 0.000367517 14 1 0.000314067 0.000067398 0.000255221 15 1 -0.000302621 -0.000039997 -0.000231502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000574841 RMS 0.000185319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000777410 RMS 0.000174278 Search for a local minimum. Step number 4 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 4 Trust test= 1.49D+00 RLast= 2.85D-02 DXMaxT set to 1.50D-01 Eigenvalues --- 0.00404 0.01067 0.01201 0.01983 0.01988 Eigenvalues --- 0.01991 0.02028 0.02113 0.02143 0.02200 Eigenvalues --- 0.02207 0.02234 0.02250 0.02252 0.02770 Eigenvalues --- 0.03734 0.15807 0.15942 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17688 0.19945 Eigenvalues --- 0.21996 0.22872 0.35143 0.35165 0.35220 Eigenvalues --- 0.35251 0.35298 0.40580 0.44147 0.44262 Eigenvalues --- 0.44799 0.49867 0.52304 2.177781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.26106613D-04. Quartic linear search produced a step of 0.87146. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.02370590 RMS(Int)= 0.00031340 Iteration 2 RMS(Cart)= 0.00036252 RMS(Int)= 0.00019017 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00019017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66082 0.00018 0.00087 0.00355 0.00442 2.66524 R2 2.56784 -0.00044 -0.00190 -0.00770 -0.00960 2.55824 R3 2.05444 0.00001 0.00061 0.00202 0.00263 2.05707 R4 2.66118 -0.00012 0.00111 0.00311 0.00421 2.66539 R5 2.05281 -0.00004 -0.00005 -0.00034 -0.00039 2.05242 R6 2.66073 -0.00011 0.00137 0.00401 0.00537 2.66609 R7 2.05422 0.00001 0.00012 0.00043 0.00056 2.05477 R8 2.66188 -0.00003 -0.00027 -0.00099 -0.00126 2.66062 R9 2.05271 -0.00001 0.00002 0.00002 0.00004 2.05275 R10 2.56588 0.00006 0.00031 0.00120 0.00152 2.56740 R11 2.05427 0.00000 -0.00018 -0.00058 -0.00076 2.05351 R12 5.14905 0.00040 0.00086 0.04806 0.04892 5.19798 R13 6.49113 -0.00041 -0.00137 -0.10063 -0.10200 6.38913 R14 5.34171 0.00002 -0.00865 -0.03954 -0.04819 5.29352 R15 6.55031 -0.00008 0.01032 0.04304 0.05337 6.60368 A1 2.14767 -0.00001 0.00092 0.00278 0.00371 2.15138 A2 2.11202 -0.00006 -0.00340 -0.01160 -0.01500 2.09702 A3 2.02349 0.00007 0.00248 0.00882 0.01129 2.03479 A4 2.07076 0.00004 -0.00116 -0.00345 -0.00462 2.06614 A5 2.09613 0.00000 0.00129 0.00424 0.00553 2.10165 A6 2.11630 -0.00004 -0.00013 -0.00080 -0.00093 2.11537 A7 2.07274 -0.00005 0.00018 0.00027 0.00043 2.07318 A8 2.10527 0.00002 -0.00112 -0.00351 -0.00463 2.10064 A9 2.10517 0.00003 0.00094 0.00324 0.00419 2.10936 A10 2.07088 0.00000 -0.00022 -0.00059 -0.00081 2.07007 A11 2.11633 -0.00001 0.00132 0.00416 0.00548 2.12181 A12 2.09598 0.00000 -0.00110 -0.00357 -0.00468 2.09130 A13 2.14762 0.00000 -0.00012 -0.00044 -0.00055 2.14707 A14 2.11179 0.00000 -0.00114 -0.00373 -0.00491 2.10689 A15 2.02376 0.00001 0.00127 0.00419 0.00543 2.02919 A16 2.05669 0.00002 0.00040 0.00145 0.00180 2.05849 A17 1.61501 0.00004 0.00112 0.00406 0.00503 1.62004 A18 1.54025 0.00002 -0.00081 -0.00228 -0.00286 1.53739 A19 2.65138 0.00036 0.00237 0.01104 0.01365 2.66503 A20 2.77342 -0.00042 -0.00279 -0.01296 -0.01606 2.75735 A21 2.61145 -0.00006 -0.00150 -0.00545 -0.00679 2.60465 A22 2.68623 -0.00005 0.00040 0.00079 0.00096 2.68719 A23 1.57243 -0.00038 -0.00261 -0.01180 -0.01468 1.55775 A24 1.45006 0.00039 0.00219 0.01072 0.01317 1.46323 A25 0.07480 0.00001 0.00179 0.00600 0.00855 0.08335 A26 1.04030 0.00032 0.00094 0.00570 0.00720 1.04750 A27 1.16246 -0.00045 -0.00372 -0.01623 -0.02004 1.14242 A28 1.11476 0.00033 0.00306 0.01275 0.01585 1.13061 A29 1.23697 -0.00044 -0.00166 -0.00938 -0.01138 1.22560 A30 0.12243 -0.00078 -0.00496 -0.02295 -0.02680 0.09563 D1 0.00169 -0.00002 -0.00238 -0.00910 -0.01147 -0.00978 D2 -3.14081 0.00000 -0.00449 -0.01386 -0.01839 3.12399 D3 -3.13831 -0.00003 -0.00271 -0.01141 -0.01404 3.13083 D4 0.00237 -0.00001 -0.00481 -0.01618 -0.02096 -0.01859 D5 -0.00100 0.00002 0.00199 0.00737 0.00943 0.00843 D6 -3.13599 0.00000 0.00071 0.00244 0.00312 -3.13287 D7 -3.13842 0.00003 0.00333 0.01290 0.01625 -3.12217 D8 3.02717 0.00005 0.00501 0.02065 0.02568 3.05286 D9 3.00337 -0.00001 -0.00207 -0.00866 -0.01060 2.99277 D10 3.13908 0.00003 0.00229 0.00955 0.01190 -3.13221 D11 0.00409 0.00002 0.00102 0.00462 0.00559 0.00968 D12 0.00166 0.00004 0.00363 0.01509 0.01872 0.02038 D13 -0.11593 0.00006 0.00531 0.02284 0.02815 -0.08778 D14 -0.13974 0.00000 -0.00177 -0.00648 -0.00813 -0.14787 D15 -0.00069 0.00001 0.00066 0.00266 0.00326 0.00257 D16 3.14061 0.00002 -0.00074 -0.00071 -0.00146 3.13915 D17 -3.14137 -0.00001 0.00279 0.00748 0.01023 -3.13114 D18 -0.00007 0.00000 0.00140 0.00411 0.00552 0.00545 D19 -0.00085 0.00001 0.00127 0.00476 0.00601 0.00516 D20 3.14110 0.00001 0.00219 0.00739 0.00964 -3.13244 D21 3.14103 0.00000 0.00266 0.00813 0.01075 -3.13140 D22 -0.00020 0.00000 0.00358 0.01076 0.01439 0.01419 D23 0.00161 -0.00001 -0.00172 -0.00673 -0.00838 -0.00677 D24 -3.13789 -0.00003 -0.00410 -0.01598 -0.01995 3.12534 D25 -3.14034 -0.00001 -0.00263 -0.00933 -0.01195 3.13090 D26 0.00334 -0.00003 -0.00502 -0.01858 -0.02351 -0.02017 D27 -0.00069 0.00000 0.00010 0.00071 0.00073 0.00005 D28 3.12786 0.00003 0.00266 0.01058 0.01320 3.14106 D29 3.13142 -0.00003 -0.00295 -0.01189 -0.01481 3.11661 D30 -3.08897 -0.00005 -0.00156 -0.00661 -0.00806 -3.09703 D31 -3.09267 0.00006 0.00190 0.00808 0.01020 -3.08247 D32 3.13892 0.00002 0.00237 0.00952 0.01181 -3.13246 D33 -0.01572 0.00005 0.00493 0.01939 0.02428 0.00855 D34 -0.01216 -0.00001 -0.00068 -0.00308 -0.00374 -0.01590 D35 0.05063 -0.00003 0.00071 0.00220 0.00302 0.05365 D36 0.04694 0.00008 0.00417 0.01689 0.02128 0.06821 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.103072 0.001800 NO RMS Displacement 0.023827 0.001200 NO Predicted change in Energy=-7.726950D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483924 -0.014173 -0.434053 2 6 0 0.158416 -0.025212 0.938210 3 6 0 1.210864 -0.007425 1.877061 4 6 0 2.540544 0.023740 1.406490 5 6 0 2.763417 0.042217 0.016427 6 7 0 1.756182 0.023714 -0.895142 7 1 0 0.996503 -0.012941 2.943047 8 1 0 -0.305314 -0.037494 -1.183393 9 1 0 -0.879748 -0.039572 1.256967 10 1 0 3.385436 0.029922 2.089203 11 1 0 3.773115 0.081494 -0.383352 12 1 0 0.947359 0.026748 -3.524187 13 1 0 0.497818 0.055753 -4.033061 14 1 0 3.662969 -0.031968 -2.946445 15 1 0 4.365469 -0.091419 -3.216782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410384 0.000000 3 C 2.422754 1.410463 0.000000 4 C 2.760203 2.428213 1.410835 0.000000 5 C 2.324263 2.764102 2.423807 1.407938 0.000000 6 N 1.353764 2.432371 2.825500 2.431611 1.358610 7 H 3.415779 2.172996 1.087340 2.178627 3.419084 8 H 1.088555 2.171726 3.415564 3.848396 3.295912 9 H 2.172510 1.086092 2.180873 3.424144 3.849452 10 H 3.845457 3.426585 2.185214 1.086268 2.164130 11 H 3.290972 3.850190 3.417967 2.173960 1.086672 12 H 3.124959 4.531899 5.407779 5.181681 3.979227 13 H 3.599714 4.983501 5.953316 5.810548 4.640202 14 H 4.052006 5.231872 5.411065 4.495663 3.097306 15 H 4.776603 5.913344 5.992147 4.971746 3.610827 6 7 8 9 10 6 N 0.000000 7 H 3.912819 0.000000 8 H 2.082451 4.326990 0.000000 9 H 3.403484 2.522675 2.507058 0.000000 10 H 3.400121 2.537300 4.933160 4.346175 0.000000 11 H 2.081654 4.333985 4.157861 4.935021 2.503295 12 H 2.750651 6.467542 2.655679 5.118804 6.119998 13 H 3.380983 6.994247 2.962149 5.467282 6.769130 14 H 2.801211 6.465023 4.342310 6.189104 5.043670 15 H 3.494517 7.021367 5.094487 6.894159 5.397098 11 12 13 14 15 11 H 0.000000 12 H 4.225249 0.000000 13 H 4.903938 0.679619 0.000000 14 H 2.567966 2.777008 3.347628 0.000000 15 H 2.899846 3.433939 3.955591 0.755065 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1675941 3.3665597 2.0391896 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0057953846 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5942. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -250.586647782 A.U. after 12 cycles Convg = 0.5282D-08 -V/T = 2.0062 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5942. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005472245 -0.000189670 0.001893330 2 6 0.004072035 0.000559417 0.000841315 3 6 -0.000405059 0.000295093 -0.001356016 4 6 -0.001992415 -0.000553373 0.000287939 5 6 -0.000640439 0.000696395 0.000746015 6 7 0.003043799 -0.000374475 -0.001114248 7 1 0.000598303 -0.000233197 -0.000028485 8 1 0.001543656 0.000399387 -0.000545314 9 1 -0.000067509 -0.000515825 -0.000350926 10 1 -0.000475448 0.000434548 0.000530819 11 1 0.000008613 -0.000538465 -0.000707379 12 1 0.038152208 -0.002323884 0.043250661 13 1 -0.038219984 0.002356629 -0.043384477 14 1 0.006172567 -0.000673513 -0.002479604 15 1 -0.006318082 0.000660935 0.002416372 ------------------------------------------------------------------- Cartesian Forces: Max 0.043384477 RMS 0.012334135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054513091 RMS 0.011655594 Search for a local minimum. Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 Trust test=-4.50D+01 RLast= 1.69D-01 DXMaxT set to 7.50D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.97886. Iteration 1 RMS(Cart)= 0.02345030 RMS(Int)= 0.00025520 Iteration 2 RMS(Cart)= 0.00038003 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66524 -0.00082 -0.00433 0.00000 -0.00433 2.66091 R2 2.55824 0.00209 0.00939 0.00000 0.00939 2.56764 R3 2.05707 -0.00075 -0.00258 0.00000 -0.00258 2.05450 R4 2.66539 -0.00202 -0.00412 0.00000 -0.00412 2.66127 R5 2.05242 -0.00003 0.00038 0.00000 0.00038 2.05280 R6 2.66609 -0.00220 -0.00525 0.00000 -0.00525 2.66084 R7 2.05477 -0.00014 -0.00054 0.00000 -0.00054 2.05423 R8 2.66062 0.00032 0.00123 0.00000 0.00123 2.66185 R9 2.05275 -0.00003 -0.00004 0.00000 -0.00004 2.05271 R10 2.56740 -0.00049 -0.00149 0.00000 -0.00149 2.56591 R11 2.05351 0.00025 0.00074 0.00000 0.00074 2.05425 R12 5.19798 -0.05256 -0.04789 0.00000 -0.04789 5.15009 R13 6.38913 0.05451 0.09984 0.00000 0.09984 6.48897 R14 5.29352 0.00603 0.04717 0.00000 0.04717 5.34070 R15 6.60368 -0.00634 -0.05224 0.00000 -0.05224 6.55144 A1 2.15138 -0.00104 -0.00363 0.00000 -0.00363 2.14775 A2 2.09702 0.00203 0.01468 0.00000 0.01468 2.11170 A3 2.03479 -0.00099 -0.01105 0.00000 -0.01105 2.02373 A4 2.06614 0.00113 0.00452 0.00000 0.00452 2.07066 A5 2.10165 -0.00093 -0.00541 0.00000 -0.00541 2.09624 A6 2.11537 -0.00020 0.00091 0.00000 0.00091 2.11628 A7 2.07318 0.00010 -0.00042 0.00000 -0.00042 2.07275 A8 2.10064 0.00055 0.00454 0.00000 0.00454 2.10517 A9 2.10936 -0.00064 -0.00410 0.00000 -0.00410 2.10526 A10 2.07007 0.00038 0.00080 0.00000 0.00080 2.07086 A11 2.12181 -0.00091 -0.00536 0.00000 -0.00536 2.11644 A12 2.09130 0.00053 0.00458 0.00000 0.00458 2.09588 A13 2.14707 -0.00013 0.00054 0.00000 0.00054 2.14761 A14 2.10689 0.00074 0.00480 0.00000 0.00480 2.11169 A15 2.02919 -0.00061 -0.00531 0.00000 -0.00531 2.02388 A16 2.05849 -0.00044 -0.00176 0.00000 -0.00176 2.05673 A17 1.62004 0.02078 -0.00493 0.00000 -0.00493 1.61512 A18 1.53739 -0.02043 0.00280 0.00000 0.00280 1.54018 A19 2.66503 0.00264 -0.01336 0.00000 -0.01337 2.65167 A20 2.75735 -0.00241 0.01572 0.00000 0.01573 2.77309 A21 2.60465 -0.02034 0.00665 0.00000 0.00665 2.61130 A22 2.68719 0.02086 -0.00094 0.00000 -0.00093 2.68625 A23 1.55775 -0.00222 0.01437 0.00000 0.01438 1.57213 A24 1.46323 0.00285 -0.01289 0.00000 -0.01290 1.45033 A25 0.08335 0.04100 -0.00836 0.00000 -0.00838 0.07497 A26 1.04750 -0.01814 -0.00705 0.00000 -0.00706 1.04044 A27 1.14242 -0.02320 0.01962 0.00000 0.01962 1.16204 A28 1.13061 0.02307 -0.01552 0.00000 -0.01552 1.11509 A29 1.22560 0.01799 0.01114 0.00000 0.01114 1.23674 A30 0.09563 -0.00500 0.02623 0.00000 0.02621 0.12184 D1 -0.00978 0.00002 0.01123 0.00000 0.01123 0.00145 D2 3.12399 0.00027 0.01800 0.00000 0.01800 -3.14119 D3 3.13083 -0.00002 0.01375 0.00000 0.01375 -3.13861 D4 -0.01859 0.00023 0.02052 0.00000 0.02052 0.00193 D5 0.00843 0.00005 -0.00923 0.00000 -0.00923 -0.00080 D6 -3.13287 -0.00080 -0.00306 0.00000 -0.00306 -3.13592 D7 -3.12217 0.00024 -0.01591 0.00000 -0.01591 -3.13808 D8 3.05286 -0.00059 -0.02514 0.00000 -0.02514 3.02772 D9 2.99277 0.00051 0.01038 0.00000 0.01038 3.00315 D10 -3.13221 0.00008 -0.01165 0.00000 -0.01165 3.13933 D11 0.00968 -0.00077 -0.00547 0.00000 -0.00547 0.00421 D12 0.02038 0.00027 -0.01832 0.00000 -0.01832 0.00206 D13 -0.08778 -0.00056 -0.02755 0.00000 -0.02756 -0.11534 D14 -0.14787 0.00054 0.00796 0.00000 0.00796 -0.13991 D15 0.00257 -0.00003 -0.00319 0.00000 -0.00319 -0.00062 D16 3.13915 0.00012 0.00143 0.00000 0.00143 3.14057 D17 -3.13114 -0.00029 -0.01002 0.00000 -0.01002 -3.14115 D18 0.00545 -0.00013 -0.00540 0.00000 -0.00540 0.00005 D19 0.00516 -0.00001 -0.00588 0.00000 -0.00588 -0.00072 D20 -3.13244 -0.00010 -0.00944 0.00000 -0.00944 3.14130 D21 -3.13140 -0.00017 -0.01052 0.00000 -0.01052 3.14126 D22 0.01419 -0.00026 -0.01408 0.00000 -0.01408 0.00010 D23 -0.00677 0.00010 0.00820 0.00000 0.00820 0.00143 D24 3.12534 0.00017 0.01953 0.00000 0.01952 -3.13832 D25 3.13090 0.00018 0.01169 0.00000 0.01169 -3.14059 D26 -0.02017 0.00025 0.02302 0.00000 0.02302 0.00284 D27 0.00005 -0.00012 -0.00072 0.00000 -0.00072 -0.00067 D28 3.14106 0.00157 -0.01292 0.00000 -0.01292 3.12814 D29 3.11661 -0.00160 0.01450 0.00000 0.01450 3.13111 D30 -3.09703 -0.00005 0.00789 0.00000 0.00788 -3.08914 D31 -3.08247 0.00005 -0.00998 0.00000 -0.00999 -3.09245 D32 -3.13246 -0.00020 -0.01156 0.00000 -0.01156 3.13917 D33 0.00855 0.00149 -0.02376 0.00000 -0.02376 -0.01521 D34 -0.01590 -0.00168 0.00366 0.00000 0.00366 -0.01224 D35 0.05365 -0.00013 -0.00296 0.00000 -0.00296 0.05069 D36 0.06821 -0.00003 -0.02083 0.00000 -0.02083 0.04738 Item Value Threshold Converged? Maximum Force 0.054513 0.000450 NO RMS Force 0.011656 0.000300 NO Maximum Displacement 0.100916 0.001800 NO RMS Displacement 0.023326 0.001200 NO Predicted change in Energy=-1.697426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.480968 -0.007024 -0.430543 2 6 0 0.162609 -0.025983 0.940960 3 6 0 1.213596 -0.008085 1.878173 4 6 0 2.540277 0.027258 1.407757 5 6 0 2.763584 0.042424 0.017062 6 7 0 1.757536 0.026168 -0.894687 7 1 0 1.004472 -0.020942 2.944843 8 1 0 -0.300099 -0.017057 -1.186732 9 1 0 -0.875742 -0.052849 1.258984 10 1 0 3.381709 0.042346 2.094556 11 1 0 3.772212 0.066572 -0.387653 12 1 0 0.940303 0.045002 -3.494510 13 1 0 0.485711 0.036237 -4.084272 14 1 0 3.652435 -0.063765 -2.989570 15 1 0 4.377381 -0.066918 -3.163379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408095 0.000000 3 C 2.422172 1.408283 0.000000 4 C 2.760665 2.423641 1.408056 0.000000 5 C 2.326614 2.761039 2.422550 1.408591 0.000000 6 N 1.358734 2.432306 2.825916 2.431857 1.357823 7 H 3.415769 2.173546 1.087052 2.173396 3.416195 8 H 1.087192 2.177441 3.418332 3.847215 3.292234 9 H 2.167317 1.086294 2.179618 3.420195 3.846575 10 H 3.846149 3.420242 2.179467 1.086245 2.167500 11 H 3.292346 3.847468 3.418487 2.177775 1.087064 12 H 3.098644 4.503693 5.379892 5.156787 3.956703 13 H 3.653988 5.035993 6.006874 5.863761 4.691448 14 H 4.075542 5.256366 5.444810 4.536701 3.137063 15 H 4.759624 5.883161 5.952332 4.927384 3.568124 6 7 8 9 10 6 N 0.000000 7 H 3.912967 0.000000 8 H 2.078706 4.332646 0.000000 9 H 3.402749 2.525538 2.512801 0.000000 10 H 3.402024 2.525520 4.932148 4.339716 0.000000 11 H 2.077892 4.332848 4.150811 4.932459 2.512854 12 H 2.725308 6.440010 2.620743 5.089529 6.099027 13 H 3.433816 7.048463 3.002678 5.514696 6.823837 14 H 2.826175 6.498522 4.344529 6.209245 5.092434 15 H 3.466874 6.977751 5.078232 6.866790 5.352493 11 12 13 14 15 11 H 0.000000 12 H 4.203896 0.000000 13 H 4.946413 0.744681 0.000000 14 H 2.607931 2.760879 3.352092 0.000000 15 H 2.844066 3.454805 4.000473 0.745497 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1669555 3.3639165 2.0381053 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9644229197 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5939. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590122972 A.U. after 12 cycles Convg = 0.8880D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5939. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000360898 0.000130088 -0.000353235 2 6 0.000121523 0.000081667 0.000217044 3 6 -0.000019826 0.000029286 -0.000081612 4 6 -0.000143588 -0.000015842 -0.000016971 5 6 0.000055971 -0.000112016 0.000047022 6 7 -0.000499258 -0.000083320 0.000165534 7 1 0.000004767 -0.000015935 0.000004093 8 1 -0.000010816 -0.000098836 0.000025209 9 1 0.000038488 -0.000011581 -0.000002619 10 1 -0.000019703 -0.000016276 0.000010371 11 1 0.000001375 0.000081621 -0.000007979 12 1 0.000548798 -0.000006658 0.000418013 13 1 -0.000446568 0.000011180 -0.000447302 14 1 0.000330630 0.000062624 0.000242299 15 1 -0.000322691 -0.000036006 -0.000219866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548798 RMS 0.000205062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000784397 RMS 0.000219917 Search for a local minimum. Step number 6 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 Eigenvalues --- 0.01063 0.01158 0.01334 0.01987 0.01989 Eigenvalues --- 0.01992 0.02024 0.02108 0.02145 0.02202 Eigenvalues --- 0.02206 0.02235 0.02252 0.02355 0.03023 Eigenvalues --- 0.09817 0.15740 0.15942 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16484 0.19944 0.21996 Eigenvalues --- 0.22339 0.35142 0.35165 0.35202 0.35250 Eigenvalues --- 0.35258 0.40572 0.42486 0.44188 0.44335 Eigenvalues --- 0.49865 0.51988 1.13101 1.930281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.18208595D-05. Quartic linear search produced a step of -0.00278. Iteration 1 RMS(Cart)= 0.00730236 RMS(Int)= 0.00003626 Iteration 2 RMS(Cart)= 0.00004216 RMS(Int)= 0.00001671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66091 0.00015 0.00000 0.00130 0.00130 2.66221 R2 2.56764 -0.00038 0.00000 -0.00281 -0.00281 2.56483 R3 2.05450 -0.00001 0.00000 0.00036 0.00036 2.05486 R4 2.66127 -0.00016 0.00000 0.00000 0.00000 2.66127 R5 2.05280 -0.00004 0.00000 -0.00026 -0.00026 2.05254 R6 2.66084 -0.00015 0.00000 0.00023 0.00023 2.66107 R7 2.05423 0.00000 0.00000 0.00010 0.00010 2.05433 R8 2.66185 -0.00003 0.00000 -0.00029 -0.00029 2.66156 R9 2.05271 -0.00001 0.00000 -0.00003 -0.00003 2.05267 R10 2.56591 0.00005 0.00000 0.00039 0.00039 2.56630 R11 2.05425 0.00001 0.00000 -0.00008 -0.00008 2.05417 R12 5.15009 -0.00056 0.00000 0.00154 0.00154 5.15163 R13 6.48897 0.00058 0.00001 -0.00341 -0.00340 6.48557 R14 5.34070 0.00004 0.00000 -0.02082 -0.02082 5.31988 R15 6.55144 -0.00010 0.00000 0.02168 0.02168 6.57312 A1 2.14775 -0.00003 0.00000 0.00026 0.00026 2.14801 A2 2.11170 -0.00001 0.00000 -0.00252 -0.00252 2.10918 A3 2.02373 0.00005 0.00000 0.00227 0.00226 2.02600 A4 2.07066 0.00006 0.00000 -0.00027 -0.00027 2.07039 A5 2.09624 -0.00002 0.00000 0.00077 0.00077 2.09702 A6 2.11628 -0.00004 0.00000 -0.00051 -0.00051 2.11578 A7 2.07275 -0.00005 0.00000 -0.00027 -0.00027 2.07248 A8 2.10517 0.00003 0.00000 -0.00046 -0.00046 2.10471 A9 2.10526 0.00001 0.00000 0.00073 0.00073 2.10599 A10 2.07086 0.00001 0.00000 0.00002 0.00002 2.07089 A11 2.11644 -0.00002 0.00000 0.00058 0.00058 2.11702 A12 2.09588 0.00001 0.00000 -0.00060 -0.00060 2.09528 A13 2.14761 -0.00001 0.00000 -0.00013 -0.00013 2.14749 A14 2.11169 0.00001 0.00000 -0.00064 -0.00064 2.11105 A15 2.02388 -0.00001 0.00000 0.00077 0.00077 2.02465 A16 2.05673 0.00001 0.00000 0.00038 0.00038 2.05711 A17 1.61512 0.00034 0.00000 0.00235 0.00235 1.61747 A18 1.54018 -0.00027 0.00000 -0.00126 -0.00126 1.53893 A19 2.65167 0.00037 0.00000 0.00537 0.00539 2.65706 A20 2.77309 -0.00042 0.00000 -0.00627 -0.00630 2.76678 A21 2.61130 -0.00035 0.00000 -0.00273 -0.00273 2.60857 A22 2.68625 0.00026 0.00000 0.00087 0.00086 2.68712 A23 1.57213 -0.00038 0.00000 -0.00543 -0.00546 1.56667 A24 1.45033 0.00041 0.00000 0.00557 0.00560 1.45593 A25 0.07497 0.00061 0.00000 0.00356 0.00358 0.07854 A26 1.04044 0.00002 0.00000 0.00253 0.00257 1.04301 A27 1.16204 -0.00075 0.00000 -0.00822 -0.00824 1.15380 A28 1.11509 0.00064 0.00000 0.00627 0.00630 1.12139 A29 1.23674 -0.00014 0.00000 -0.00454 -0.00456 1.23218 A30 0.12184 -0.00078 0.00000 -0.01117 -0.01105 0.11079 D1 0.00145 -0.00002 0.00000 -0.00312 -0.00311 -0.00166 D2 -3.14119 0.00001 0.00000 -0.00207 -0.00207 3.13992 D3 -3.13861 -0.00003 0.00000 -0.00482 -0.00481 3.13977 D4 0.00193 -0.00001 0.00000 -0.00377 -0.00376 -0.00183 D5 -0.00080 0.00001 0.00000 0.00226 0.00226 0.00146 D6 -3.13592 0.00001 0.00000 0.00185 0.00185 -3.13407 D7 -3.13808 0.00002 0.00000 0.00355 0.00354 -3.13453 D8 3.02772 0.00004 0.00000 0.00861 0.00862 3.03633 D9 3.00315 -0.00001 0.00000 -0.00387 -0.00386 2.99928 D10 3.13933 0.00003 0.00000 0.00388 0.00388 -3.13998 D11 0.00421 0.00003 0.00000 0.00347 0.00347 0.00768 D12 0.00206 0.00003 0.00000 0.00516 0.00516 0.00722 D13 -0.11534 0.00006 0.00000 0.01023 0.01023 -0.10511 D14 -0.13991 0.00000 0.00000 -0.00226 -0.00225 -0.14215 D15 -0.00062 0.00000 0.00000 0.00107 0.00107 0.00044 D16 3.14057 0.00002 0.00000 0.00148 0.00148 -3.14113 D17 -3.14115 -0.00002 0.00000 0.00001 0.00001 -3.14114 D18 0.00005 -0.00001 0.00000 0.00042 0.00043 0.00047 D19 -0.00072 0.00001 0.00000 0.00157 0.00157 0.00084 D20 3.14130 0.00000 0.00000 0.00173 0.00173 -3.14015 D21 3.14126 -0.00001 0.00000 0.00116 0.00115 -3.14077 D22 0.00010 -0.00001 0.00000 0.00131 0.00132 0.00142 D23 0.00143 -0.00001 0.00000 -0.00252 -0.00251 -0.00108 D24 -3.13832 -0.00003 0.00000 -0.00583 -0.00582 3.13905 D25 -3.14059 -0.00001 0.00000 -0.00268 -0.00268 3.13992 D26 0.00284 -0.00003 0.00000 -0.00599 -0.00598 -0.00314 D27 -0.00067 0.00000 0.00000 0.00062 0.00061 -0.00006 D28 3.12814 0.00001 0.00000 0.00148 0.00148 3.12962 D29 3.13111 -0.00002 0.00000 -0.00233 -0.00232 3.12878 D30 -3.08914 -0.00005 0.00000 -0.00289 -0.00287 -3.09202 D31 -3.09245 0.00006 0.00000 0.00360 0.00363 -3.08883 D32 3.13917 0.00002 0.00000 0.00378 0.00376 -3.14026 D33 -0.01521 0.00003 0.00000 0.00464 0.00464 -0.01057 D34 -0.01224 0.00000 0.00000 0.00083 0.00083 -0.01141 D35 0.05069 -0.00003 0.00000 0.00027 0.00028 0.05097 D36 0.04738 0.00008 0.00000 0.00676 0.00678 0.05416 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.040389 0.001800 NO RMS Displacement 0.007323 0.001200 NO Predicted change in Energy=-1.594128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481832 -0.008372 -0.431256 2 6 0 0.162310 -0.024915 0.940713 3 6 0 1.212910 -0.007452 1.878371 4 6 0 2.539813 0.026366 1.408107 5 6 0 2.763324 0.042423 0.017609 6 7 0 1.757186 0.025574 -0.894336 7 1 0 1.002826 -0.019879 2.944913 8 1 0 -0.300657 -0.022701 -1.186179 9 1 0 -0.875914 -0.050603 1.258790 10 1 0 3.381566 0.039481 2.094524 11 1 0 3.772144 0.070873 -0.386229 12 1 0 0.946975 0.043036 -3.497219 13 1 0 0.483312 0.039257 -4.081152 14 1 0 3.656342 -0.052816 -2.970915 15 1 0 4.372983 -0.076887 -3.184753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408782 0.000000 3 C 2.422571 1.408285 0.000000 4 C 2.760390 2.423553 1.408178 0.000000 5 C 2.325783 2.760784 2.422541 1.408439 0.000000 6 N 1.357249 2.431787 2.825815 2.431820 1.358028 7 H 3.416150 2.173317 1.087107 2.173992 3.416481 8 H 1.087383 2.176698 3.417979 3.847206 3.292616 9 H 2.168297 1.086159 2.179203 3.419855 3.846198 10 H 3.845818 3.420386 2.179907 1.086227 2.166982 11 H 3.291574 3.847187 3.418219 2.177214 1.087019 12 H 3.101472 4.507279 5.382401 5.157483 3.956405 13 H 3.650207 5.032524 6.004199 5.861854 4.690235 14 H 4.065631 5.244986 5.430285 4.519817 3.120549 15 H 4.767336 5.895078 5.968761 4.946264 3.586134 6 7 8 9 10 6 N 0.000000 7 H 3.912922 0.000000 8 H 2.078995 4.331858 0.000000 9 H 3.402201 2.524602 2.511887 0.000000 10 H 3.401778 2.526874 4.932104 4.339666 0.000000 11 H 2.078528 4.332881 4.151672 4.932067 2.511508 12 H 2.726123 6.442681 2.627130 5.094243 6.098757 13 H 3.432017 7.045494 2.999886 5.510948 6.821940 14 H 2.815159 6.483768 4.340971 6.199335 5.073726 15 H 3.478347 6.995285 5.083320 6.877258 5.372822 11 12 13 14 15 11 H 0.000000 12 H 4.202453 0.000000 13 H 4.946703 0.745638 0.000000 14 H 2.590234 2.761675 3.362919 0.000000 15 H 2.866108 3.442317 3.993315 0.748252 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1694512 3.3630946 2.0381875 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9797794569 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5939. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590137114 A.U. after 11 cycles Convg = 0.7366D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5939. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001039890 -0.000006364 0.000420727 2 6 0.000525421 0.000014189 0.000056667 3 6 -0.000176212 -0.000006506 -0.000158900 4 6 -0.000103235 -0.000036412 -0.000045314 5 6 0.000015572 0.000152666 0.000170102 6 7 0.000559738 -0.000100746 -0.000231191 7 1 0.000085403 -0.000007844 -0.000018186 8 1 0.000228378 0.000058889 -0.000079276 9 1 -0.000065171 -0.000033371 -0.000071260 10 1 -0.000051980 0.000062609 0.000070606 11 1 -0.000003694 -0.000116375 -0.000083408 12 1 0.000084645 0.000003058 -0.000092416 13 1 -0.000007497 0.000004146 0.000071023 14 1 0.002083167 -0.000081732 -0.000470336 15 1 -0.002134643 0.000093793 0.000461160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134643 RMS 0.000505883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002224794 RMS 0.000526296 Search for a local minimum. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 Trust test= 8.87D-01 RLast= 4.35D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.01067 0.01155 0.01442 0.01987 0.01989 Eigenvalues --- 0.01991 0.02034 0.02107 0.02147 0.02203 Eigenvalues --- 0.02206 0.02244 0.02252 0.02287 0.03034 Eigenvalues --- 0.08322 0.15688 0.15951 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16952 0.19942 0.21996 Eigenvalues --- 0.22380 0.35142 0.35166 0.35241 0.35250 Eigenvalues --- 0.35263 0.40601 0.43076 0.44255 0.44345 Eigenvalues --- 0.50505 0.52052 1.53967 2.459491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.02015327D-05. Quartic linear search produced a step of -0.15898. Iteration 1 RMS(Cart)= 0.00139450 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66221 -0.00020 -0.00021 0.00015 -0.00006 2.66215 R2 2.56483 0.00056 0.00045 -0.00020 0.00025 2.56508 R3 2.05486 -0.00011 -0.00006 -0.00004 -0.00010 2.05476 R4 2.66127 -0.00022 0.00000 -0.00023 -0.00023 2.66104 R5 2.05254 0.00004 0.00004 0.00002 0.00006 2.05261 R6 2.66107 -0.00010 -0.00004 0.00011 0.00007 2.66114 R7 2.05433 -0.00003 -0.00002 -0.00003 -0.00005 2.05429 R8 2.66156 -0.00001 0.00005 -0.00015 -0.00011 2.66145 R9 2.05267 0.00001 0.00001 0.00001 0.00002 2.05269 R10 2.56630 0.00001 -0.00006 0.00022 0.00016 2.56646 R11 2.05417 0.00003 0.00001 0.00000 0.00001 2.05418 R12 5.15163 0.00006 -0.00024 0.00179 0.00155 5.15318 R13 6.48557 -0.00006 0.00054 -0.00362 -0.00307 6.48250 R14 5.31988 0.00175 0.00331 -0.00527 -0.00196 5.31792 R15 6.57312 -0.00191 -0.00345 0.00249 -0.00096 6.57217 A1 2.14801 -0.00013 -0.00004 -0.00009 -0.00013 2.14788 A2 2.10918 0.00028 0.00040 -0.00005 0.00035 2.10953 A3 2.02600 -0.00016 -0.00036 0.00014 -0.00022 2.02577 A4 2.07039 0.00010 0.00004 0.00001 0.00005 2.07044 A5 2.09702 -0.00014 -0.00012 -0.00014 -0.00026 2.09675 A6 2.11578 0.00003 0.00008 0.00013 0.00021 2.11599 A7 2.07248 0.00007 0.00004 0.00004 0.00008 2.07257 A8 2.10471 0.00005 0.00007 0.00006 0.00013 2.10484 A9 2.10599 -0.00012 -0.00012 -0.00010 -0.00021 2.10578 A10 2.07089 0.00005 0.00000 0.00006 0.00005 2.07094 A11 2.11702 -0.00011 -0.00009 -0.00007 -0.00016 2.11686 A12 2.09528 0.00006 0.00010 0.00001 0.00011 2.09539 A13 2.14749 -0.00006 0.00002 -0.00018 -0.00016 2.14733 A14 2.11105 0.00011 0.00010 0.00008 0.00019 2.11123 A15 2.02465 -0.00005 -0.00012 0.00009 -0.00003 2.02462 A16 2.05711 -0.00004 -0.00006 0.00016 0.00010 2.05721 A17 1.61747 0.00010 -0.00037 0.00143 0.00105 1.61852 A18 1.53893 -0.00003 0.00020 -0.00094 -0.00074 1.53819 A19 2.65706 0.00108 -0.00086 0.00128 0.00042 2.65748 A20 2.76678 -0.00115 0.00100 -0.00214 -0.00114 2.76565 A21 2.60857 -0.00006 0.00043 -0.00158 -0.00115 2.60742 A22 2.68712 0.00007 -0.00014 0.00077 0.00063 2.68775 A23 1.56667 -0.00104 0.00087 -0.00140 -0.00053 1.56615 A24 1.45593 0.00119 -0.00089 0.00198 0.00109 1.45702 A25 0.07854 0.00013 -0.00057 0.00236 0.00180 0.08034 A26 1.04301 0.00098 -0.00041 -0.00024 -0.00065 1.04236 A27 1.15380 -0.00124 0.00131 -0.00360 -0.00228 1.15151 A28 1.12139 0.00111 -0.00100 0.00221 0.00121 1.12260 A29 1.23218 -0.00111 0.00073 -0.00115 -0.00042 1.23176 A30 0.11079 -0.00222 0.00176 -0.00336 -0.00163 0.10916 D1 -0.00166 0.00002 0.00049 -0.00054 -0.00005 -0.00171 D2 3.13992 0.00002 0.00033 -0.00058 -0.00025 3.13967 D3 3.13977 0.00003 0.00076 -0.00121 -0.00045 3.13932 D4 -0.00183 0.00002 0.00060 -0.00125 -0.00066 -0.00249 D5 0.00146 -0.00001 -0.00036 0.00038 0.00002 0.00148 D6 -3.13407 -0.00002 -0.00029 -0.00018 -0.00047 -3.13455 D7 -3.13453 -0.00002 -0.00056 0.00126 0.00069 -3.13384 D8 3.03633 -0.00009 -0.00137 0.00118 -0.00019 3.03614 D9 2.99928 0.00010 0.00061 0.00076 0.00137 3.00066 D10 -3.13998 -0.00001 -0.00062 0.00102 0.00041 -3.13957 D11 0.00768 -0.00002 -0.00055 0.00046 -0.00009 0.00759 D12 0.00722 -0.00002 -0.00082 0.00190 0.00108 0.00830 D13 -0.10511 -0.00009 -0.00163 0.00183 0.00020 -0.10491 D14 -0.14215 0.00010 0.00036 0.00140 0.00176 -0.14040 D15 0.00044 -0.00001 -0.00017 0.00026 0.00009 0.00054 D16 -3.14113 -0.00001 -0.00024 0.00004 -0.00019 -3.14132 D17 -3.14114 -0.00001 0.00000 0.00030 0.00030 -3.14084 D18 0.00047 -0.00001 -0.00007 0.00008 0.00001 0.00048 D19 0.00084 -0.00002 -0.00025 0.00013 -0.00012 0.00072 D20 -3.14015 -0.00002 -0.00028 0.00006 -0.00021 -3.14036 D21 -3.14077 -0.00002 -0.00018 0.00036 0.00017 -3.14060 D22 0.00142 -0.00002 -0.00021 0.00029 0.00008 0.00150 D23 -0.00108 0.00003 0.00040 -0.00030 0.00009 -0.00099 D24 3.13905 0.00005 0.00093 -0.00107 -0.00015 3.13890 D25 3.13992 0.00003 0.00043 -0.00024 0.00019 3.14011 D26 -0.00314 0.00005 0.00095 -0.00101 -0.00006 -0.00319 D27 -0.00006 -0.00001 -0.00010 0.00005 -0.00004 -0.00010 D28 3.12962 0.00000 -0.00024 0.00118 0.00095 3.13057 D29 3.12878 -0.00001 0.00037 -0.00196 -0.00159 3.12719 D30 -3.09202 -0.00008 0.00046 -0.00044 0.00001 -3.09200 D31 -3.08883 0.00009 -0.00058 0.00019 -0.00039 -3.08922 D32 -3.14026 -0.00003 -0.00060 0.00079 0.00019 -3.14007 D33 -0.01057 -0.00002 -0.00074 0.00192 0.00118 -0.00939 D34 -0.01141 -0.00003 -0.00013 -0.00123 -0.00136 -0.01277 D35 0.05097 -0.00010 -0.00004 0.00029 0.00025 0.05122 D36 0.05416 0.00007 -0.00108 0.00092 -0.00016 0.05400 Item Value Threshold Converged? Maximum Force 0.002225 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.005772 0.001800 NO RMS Displacement 0.001394 0.001200 NO Predicted change in Energy=-5.479577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481815 -0.008513 -0.431310 2 6 0 0.162293 -0.024918 0.940628 3 6 0 1.212748 -0.007449 1.878262 4 6 0 2.539752 0.026359 1.408171 5 6 0 2.763523 0.042257 0.017771 6 7 0 1.757357 0.025365 -0.894264 7 1 0 1.002741 -0.019586 2.944798 8 1 0 -0.300356 -0.023266 -1.186478 9 1 0 -0.876055 -0.050318 1.258439 10 1 0 3.381301 0.039671 2.094847 11 1 0 3.772349 0.070833 -0.386063 12 1 0 0.950030 0.041394 -3.498911 13 1 0 0.482108 0.041083 -4.078769 14 1 0 3.656978 -0.053349 -2.969001 15 1 0 4.370367 -0.076180 -3.187132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408751 0.000000 3 C 2.422475 1.408162 0.000000 4 C 2.760437 2.423539 1.408215 0.000000 5 C 2.326036 2.760902 2.422561 1.408381 0.000000 6 N 1.357380 2.431787 2.825700 2.431738 1.358111 7 H 3.416078 2.173264 1.087083 2.173876 3.416382 8 H 1.087331 2.176839 3.417948 3.847191 3.292699 9 H 2.168135 1.086192 2.179247 3.419947 3.846343 10 H 3.845882 3.420294 2.179851 1.086235 2.167003 11 H 3.291802 3.847309 3.418311 2.177279 1.087027 12 H 3.103529 4.509372 5.383809 5.158187 3.956743 13 H 3.647796 5.030008 6.001867 5.860087 4.688976 14 H 4.064917 5.243933 5.428842 4.518205 3.119008 15 H 4.766546 5.894821 5.969379 4.947572 3.587112 6 7 8 9 10 6 N 0.000000 7 H 3.912782 0.000000 8 H 2.078927 4.331919 0.000000 9 H 3.402164 2.524802 2.511928 0.000000 10 H 3.401792 2.526554 4.932105 4.339672 0.000000 11 H 2.078589 4.332844 4.151680 4.932213 2.511733 12 H 2.726943 6.444213 2.629637 5.096604 6.099280 13 H 3.430390 7.043098 2.996954 5.508062 6.820474 14 H 2.814123 6.482217 4.340367 6.198358 5.072200 15 H 3.477840 6.996047 5.081443 6.876678 5.375032 11 12 13 14 15 11 H 0.000000 12 H 4.201926 0.000000 13 H 4.945974 0.745108 0.000000 14 H 2.588495 2.759955 3.364566 0.000000 15 H 2.867966 3.436529 3.990905 0.746341 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1698766 3.3632757 2.0383167 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9830880962 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5939. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590145193 A.U. after 8 cycles Convg = 0.3426D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5939. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000828018 -0.000035051 0.000369620 2 6 0.000395726 0.000023482 -0.000001531 3 6 -0.000079743 0.000022495 -0.000110790 4 6 -0.000108054 -0.000043512 0.000009809 5 6 -0.000080075 0.000177733 0.000107548 6 7 0.000525554 -0.000120186 -0.000191732 7 1 0.000067399 -0.000016188 -0.000004854 8 1 0.000189792 0.000081246 -0.000083466 9 1 -0.000037544 -0.000045409 -0.000050828 10 1 -0.000048814 0.000055858 0.000061113 11 1 -0.000007021 -0.000123428 -0.000071722 12 1 0.000291257 0.000017836 0.000215528 13 1 -0.000227182 -0.000007739 -0.000233678 14 1 0.000800495 -0.000033458 -0.000113141 15 1 -0.000853772 0.000046320 0.000098124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853772 RMS 0.000263052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000983559 RMS 0.000242602 Search for a local minimum. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 Trust test= 1.47D+00 RLast= 7.20D-03 DXMaxT set to 1.06D-01 Eigenvalues --- 0.01002 0.01113 0.01234 0.01981 0.01989 Eigenvalues --- 0.01991 0.02027 0.02085 0.02146 0.02174 Eigenvalues --- 0.02205 0.02223 0.02251 0.02282 0.02731 Eigenvalues --- 0.08026 0.15442 0.15966 0.15979 0.16000 Eigenvalues --- 0.16000 0.16008 0.16517 0.19980 0.22003 Eigenvalues --- 0.22398 0.35143 0.35164 0.35200 0.35250 Eigenvalues --- 0.35262 0.40592 0.42644 0.44221 0.44540 Eigenvalues --- 0.50206 0.52432 1.43895 1.863621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.31186198D-06. Quartic linear search produced a step of 0.90345. Iteration 1 RMS(Cart)= 0.00523236 RMS(Int)= 0.00001339 Iteration 2 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66215 -0.00017 -0.00005 -0.00006 -0.00012 2.66204 R2 2.56508 0.00044 0.00022 0.00027 0.00049 2.56557 R3 2.05476 -0.00008 -0.00009 -0.00013 -0.00021 2.05454 R4 2.66104 -0.00014 -0.00021 -0.00029 -0.00050 2.66054 R5 2.05261 0.00002 0.00006 0.00004 0.00010 2.05271 R6 2.66114 -0.00013 0.00006 -0.00005 0.00001 2.66115 R7 2.05429 -0.00002 -0.00004 -0.00003 -0.00007 2.05422 R8 2.66145 0.00003 -0.00010 -0.00007 -0.00017 2.66129 R9 2.05269 0.00000 0.00001 0.00001 0.00003 2.05271 R10 2.56646 -0.00005 0.00014 0.00012 0.00026 2.56672 R11 2.05418 0.00002 0.00001 0.00001 0.00002 2.05420 R12 5.15318 -0.00029 0.00140 0.00134 0.00274 5.15592 R13 6.48250 0.00030 -0.00278 -0.00398 -0.00675 6.47574 R14 5.31792 0.00062 -0.00177 -0.01396 -0.01573 5.30219 R15 6.57217 -0.00071 -0.00087 0.00809 0.00722 6.57939 A1 2.14788 -0.00010 -0.00012 -0.00020 -0.00031 2.14756 A2 2.10953 0.00025 0.00032 0.00080 0.00112 2.11065 A3 2.02577 -0.00015 -0.00020 -0.00060 -0.00081 2.02497 A4 2.07044 0.00009 0.00005 0.00017 0.00021 2.07066 A5 2.09675 -0.00010 -0.00024 -0.00039 -0.00063 2.09613 A6 2.11599 0.00001 0.00019 0.00022 0.00041 2.11640 A7 2.07257 0.00004 0.00008 0.00003 0.00011 2.07268 A8 2.10484 0.00005 0.00012 0.00031 0.00043 2.10527 A9 2.10578 -0.00009 -0.00019 -0.00035 -0.00054 2.10524 A10 2.07094 0.00003 0.00005 0.00003 0.00008 2.07102 A11 2.11686 -0.00009 -0.00015 -0.00035 -0.00050 2.11636 A12 2.09539 0.00006 0.00010 0.00032 0.00042 2.09580 A13 2.14733 -0.00002 -0.00014 -0.00007 -0.00022 2.14711 A14 2.11123 0.00008 0.00017 0.00030 0.00047 2.11170 A15 2.02462 -0.00006 -0.00003 -0.00022 -0.00025 2.02437 A16 2.05721 -0.00005 0.00009 0.00004 0.00013 2.05734 A17 1.61852 0.00019 0.00095 0.00205 0.00300 1.62153 A18 1.53819 -0.00013 -0.00067 -0.00134 -0.00201 1.53617 A19 2.65748 0.00046 0.00038 0.00254 0.00292 2.66040 A20 2.76565 -0.00053 -0.00103 -0.00430 -0.00533 2.76032 A21 2.60742 -0.00014 -0.00104 -0.00209 -0.00313 2.60429 A22 2.68775 0.00018 0.00057 0.00130 0.00187 2.68962 A23 1.56615 -0.00041 -0.00048 -0.00246 -0.00293 1.56321 A24 1.45702 0.00058 0.00098 0.00434 0.00533 1.46235 A25 0.08034 0.00032 0.00162 0.00340 0.00503 0.08537 A26 1.04236 0.00027 -0.00059 0.00035 -0.00024 1.04212 A27 1.15151 -0.00072 -0.00206 -0.00641 -0.00847 1.14305 A28 1.12260 0.00059 0.00109 0.00375 0.00484 1.12744 A29 1.23176 -0.00040 -0.00038 -0.00301 -0.00339 1.22836 A30 0.10916 -0.00098 -0.00147 -0.00677 -0.00824 0.10092 D1 -0.00171 0.00003 -0.00004 0.00052 0.00047 -0.00124 D2 3.13967 0.00003 -0.00023 0.00051 0.00028 3.13995 D3 3.13932 0.00003 -0.00041 0.00016 -0.00025 3.13906 D4 -0.00249 0.00003 -0.00059 0.00015 -0.00045 -0.00293 D5 0.00148 -0.00002 0.00002 -0.00060 -0.00058 0.00090 D6 -3.13455 -0.00001 -0.00043 -0.00012 -0.00054 -3.13509 D7 -3.13384 -0.00003 0.00062 0.00001 0.00063 -3.13321 D8 3.03614 -0.00004 -0.00017 0.00194 0.00177 3.03791 D9 3.00066 0.00006 0.00124 0.00178 0.00301 3.00367 D10 -3.13957 -0.00002 0.00037 -0.00025 0.00011 -3.13946 D11 0.00759 -0.00001 -0.00008 0.00023 0.00015 0.00774 D12 0.00830 -0.00003 0.00097 0.00035 0.00132 0.00962 D13 -0.10491 -0.00005 0.00018 0.00228 0.00246 -0.10245 D14 -0.14040 0.00005 0.00159 0.00212 0.00371 -0.13669 D15 0.00054 -0.00001 0.00009 -0.00014 -0.00005 0.00049 D16 -3.14132 0.00000 -0.00018 0.00003 -0.00015 -3.14147 D17 -3.14084 -0.00001 0.00027 -0.00013 0.00014 -3.14070 D18 0.00048 -0.00001 0.00001 0.00004 0.00005 0.00053 D19 0.00072 -0.00001 -0.00010 -0.00012 -0.00022 0.00050 D20 -3.14036 -0.00001 -0.00019 -0.00035 -0.00054 -3.14090 D21 -3.14060 -0.00002 0.00016 -0.00029 -0.00013 -3.14073 D22 0.00150 -0.00002 0.00007 -0.00051 -0.00044 0.00105 D23 -0.00099 0.00002 0.00008 0.00004 0.00012 -0.00087 D24 3.13890 0.00004 -0.00014 0.00025 0.00011 3.13901 D25 3.14011 0.00002 0.00017 0.00026 0.00043 3.14054 D26 -0.00319 0.00005 -0.00005 0.00048 0.00042 -0.00277 D27 -0.00010 0.00000 -0.00004 0.00031 0.00028 0.00017 D28 3.13057 -0.00002 0.00086 -0.00059 0.00026 3.13083 D29 3.12719 0.00001 -0.00144 -0.00111 -0.00255 3.12464 D30 -3.09200 -0.00004 0.00001 -0.00110 -0.00108 -3.09308 D31 -3.08922 0.00004 -0.00036 -0.00001 -0.00038 -3.08960 D32 -3.14007 -0.00003 0.00017 0.00011 0.00028 -3.13978 D33 -0.00939 -0.00004 0.00107 -0.00080 0.00027 -0.00913 D34 -0.01277 -0.00001 -0.00123 -0.00131 -0.00254 -0.01531 D35 0.05122 -0.00006 0.00022 -0.00131 -0.00108 0.05014 D36 0.05400 0.00001 -0.00014 -0.00022 -0.00038 0.05363 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.028721 0.001800 NO RMS Displacement 0.005232 0.001200 NO Predicted change in Energy=-6.337266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.481962 -0.008707 -0.431513 2 6 0 0.162234 -0.024941 0.940317 3 6 0 1.212141 -0.007308 1.878165 4 6 0 2.539377 0.026430 1.408710 5 6 0 2.763927 0.041822 0.018519 6 7 0 1.757980 0.024633 -0.893959 7 1 0 1.002196 -0.019166 2.944680 8 1 0 -0.299155 -0.023804 -1.187601 9 1 0 -0.876416 -0.050163 1.257332 10 1 0 3.380252 0.040352 2.096223 11 1 0 3.772805 0.070221 -0.385223 12 1 0 0.959314 0.039677 -3.502798 13 1 0 0.479115 0.042793 -4.073148 14 1 0 3.658802 -0.051526 -2.956382 15 1 0 4.362415 -0.076929 -3.202330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408689 0.000000 3 C 2.422349 1.407897 0.000000 4 C 2.760545 2.423394 1.408219 0.000000 5 C 2.326467 2.760973 2.422547 1.408293 0.000000 6 N 1.357642 2.431755 2.825532 2.431639 1.358249 7 H 3.416055 2.173256 1.087047 2.173525 3.416114 8 H 1.087217 2.177364 3.418071 3.847157 3.292644 9 H 2.167742 1.086245 2.179298 3.420003 3.846455 10 H 3.846029 3.419944 2.179570 1.086250 2.167190 11 H 3.292115 3.847380 3.418470 2.177489 1.087037 12 H 3.108536 4.514507 5.387103 5.159426 3.956805 13 H 3.642000 5.023926 5.996495 5.856254 4.686374 14 H 4.058216 5.235547 5.418574 4.507018 3.107982 15 H 4.768648 5.899640 5.978336 4.959419 3.597657 6 7 8 9 10 6 N 0.000000 7 H 3.912579 0.000000 8 H 2.078552 4.332353 0.000000 9 H 3.402012 2.525329 2.512294 0.000000 10 H 3.401941 2.525583 4.932104 4.339487 0.000000 11 H 2.078560 4.332727 4.151327 4.932315 2.512482 12 H 2.728393 6.447889 2.635889 5.102627 6.099997 13 H 3.426816 7.037568 2.989401 5.500920 6.817458 14 H 2.805800 6.471564 4.335295 6.190605 5.061112 15 H 3.481663 7.005722 5.078602 6.880018 5.390090 11 12 13 14 15 11 H 0.000000 12 H 4.199516 0.000000 13 H 4.944687 0.745587 0.000000 14 H 2.576563 2.755744 3.371420 0.000000 15 H 2.881906 3.418329 3.981542 0.745793 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1721894 3.3630732 2.0385917 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9908191121 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5941. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590153399 A.U. after 9 cycles Convg = 0.6030D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5941. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000388628 -0.000102597 0.000233516 2 6 0.000081743 0.000043105 -0.000142703 3 6 0.000094902 0.000031542 -0.000003529 4 6 -0.000076350 -0.000022235 0.000089675 5 6 -0.000218005 0.000172770 0.000013788 6 7 0.000481502 -0.000089330 -0.000087684 7 1 0.000013435 -0.000017148 0.000007228 8 1 0.000076817 0.000098729 -0.000058068 9 1 0.000007155 -0.000047585 -0.000003835 10 1 -0.000025837 0.000036085 0.000021226 11 1 0.000006506 -0.000125702 -0.000016349 12 1 0.000006653 0.000029880 -0.000004927 13 1 0.000021684 -0.000017663 -0.000004244 14 1 0.000370390 -0.000034252 -0.000123141 15 1 -0.000451966 0.000044399 0.000079047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481502 RMS 0.000149268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000424138 RMS 0.000112326 Search for a local minimum. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 Trust test= 1.29D+00 RLast= 2.66D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00915 0.01136 0.01327 0.01921 0.01988 Eigenvalues --- 0.01991 0.02016 0.02050 0.02141 0.02158 Eigenvalues --- 0.02206 0.02219 0.02251 0.02340 0.02524 Eigenvalues --- 0.07587 0.14834 0.15645 0.15993 0.16000 Eigenvalues --- 0.16001 0.16068 0.16164 0.20095 0.22011 Eigenvalues --- 0.22258 0.35075 0.35144 0.35170 0.35250 Eigenvalues --- 0.35261 0.40300 0.41101 0.44147 0.44760 Eigenvalues --- 0.49297 0.52190 0.78923 1.586471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.37028075D-06. Quartic linear search produced a step of 0.36601. Iteration 1 RMS(Cart)= 0.00206538 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000414 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66204 -0.00012 -0.00004 -0.00025 -0.00030 2.66174 R2 2.56557 0.00023 0.00018 0.00038 0.00056 2.56613 R3 2.05454 -0.00002 -0.00008 0.00000 -0.00008 2.05447 R4 2.66054 0.00003 -0.00018 0.00018 -0.00001 2.66053 R5 2.05271 -0.00001 0.00004 -0.00003 0.00001 2.05271 R6 2.66115 -0.00012 0.00000 -0.00021 -0.00020 2.66095 R7 2.05422 0.00000 -0.00002 0.00003 0.00000 2.05422 R8 2.66129 0.00007 -0.00006 0.00017 0.00011 2.66139 R9 2.05271 -0.00001 0.00001 -0.00002 -0.00001 2.05271 R10 2.56672 -0.00010 0.00010 -0.00019 -0.00009 2.56663 R11 2.05420 0.00001 0.00001 0.00002 0.00002 2.05423 R12 5.15592 0.00000 0.00100 -0.00013 0.00087 5.15679 R13 6.47574 0.00000 -0.00247 -0.00020 -0.00267 6.47307 R14 5.30219 0.00034 -0.00576 -0.00016 -0.00592 5.29628 R15 6.57939 -0.00039 0.00264 -0.00326 -0.00061 6.57877 A1 2.14756 -0.00002 -0.00011 0.00005 -0.00006 2.14750 A2 2.11065 0.00011 0.00041 0.00041 0.00082 2.11147 A3 2.02497 -0.00009 -0.00029 -0.00046 -0.00075 2.02422 A4 2.07066 0.00004 0.00008 0.00007 0.00015 2.07081 A5 2.09613 -0.00002 -0.00023 0.00005 -0.00018 2.09595 A6 2.11640 -0.00002 0.00015 -0.00012 0.00003 2.11643 A7 2.07268 0.00000 0.00004 -0.00004 0.00000 2.07267 A8 2.10527 0.00002 0.00016 0.00004 0.00020 2.10547 A9 2.10524 -0.00002 -0.00020 0.00000 -0.00020 2.10504 A10 2.07102 0.00000 0.00003 -0.00006 -0.00003 2.07099 A11 2.11636 -0.00003 -0.00018 -0.00007 -0.00025 2.11611 A12 2.09580 0.00003 0.00015 0.00012 0.00028 2.09608 A13 2.14711 0.00004 -0.00008 0.00022 0.00014 2.14726 A14 2.11170 0.00000 0.00017 -0.00012 0.00005 2.11175 A15 2.02437 -0.00003 -0.00009 -0.00010 -0.00019 2.02418 A16 2.05734 -0.00006 0.00005 -0.00025 -0.00020 2.05714 A17 1.62153 -0.00001 0.00110 -0.00010 0.00100 1.62253 A18 1.53617 0.00001 -0.00074 -0.00007 -0.00081 1.53537 A19 2.66040 0.00015 0.00107 -0.00080 0.00028 2.66068 A20 2.76032 -0.00027 -0.00195 -0.00014 -0.00210 2.75822 A21 2.60429 0.00006 -0.00115 0.00034 -0.00081 2.60349 A22 2.68962 0.00005 0.00068 0.00032 0.00100 2.69062 A23 1.56321 -0.00010 -0.00107 0.00100 -0.00007 1.56314 A24 1.46235 0.00033 0.00195 0.00051 0.00246 1.46481 A25 0.08537 -0.00001 0.00184 -0.00005 0.00180 0.08717 A26 1.04212 0.00016 -0.00009 -0.00061 -0.00070 1.04142 A27 1.14305 -0.00027 -0.00310 -0.00017 -0.00327 1.13977 A28 1.12744 0.00014 0.00177 -0.00069 0.00108 1.12852 A29 1.22836 -0.00028 -0.00124 -0.00025 -0.00149 1.22687 A30 0.10092 -0.00042 -0.00301 0.00044 -0.00257 0.09835 D1 -0.00124 0.00002 0.00017 0.00063 0.00080 -0.00044 D2 3.13995 0.00002 0.00010 0.00103 0.00113 3.14108 D3 3.13906 0.00003 -0.00009 0.00155 0.00145 3.14052 D4 -0.00293 0.00004 -0.00016 0.00195 0.00178 -0.00115 D5 0.00090 -0.00001 -0.00021 -0.00038 -0.00059 0.00031 D6 -3.13509 0.00000 -0.00020 0.00012 -0.00007 -3.13516 D7 -3.13321 -0.00002 0.00023 -0.00078 -0.00055 -3.13376 D8 3.03791 -0.00003 0.00065 -0.00121 -0.00056 3.03735 D9 3.00367 0.00005 0.00110 0.00234 0.00344 3.00711 D10 -3.13946 -0.00003 0.00004 -0.00126 -0.00122 -3.14067 D11 0.00774 -0.00001 0.00006 -0.00075 -0.00070 0.00704 D12 0.00962 -0.00004 0.00048 -0.00166 -0.00118 0.00844 D13 -0.10245 -0.00005 0.00090 -0.00209 -0.00118 -0.10363 D14 -0.13669 0.00004 0.00136 0.00146 0.00282 -0.13387 D15 0.00049 -0.00001 -0.00002 -0.00029 -0.00031 0.00018 D16 -3.14147 0.00000 -0.00005 0.00020 0.00015 -3.14133 D17 -3.14070 -0.00002 0.00005 -0.00069 -0.00064 -3.14134 D18 0.00053 0.00000 0.00002 -0.00020 -0.00019 0.00034 D19 0.00050 -0.00001 -0.00008 -0.00025 -0.00033 0.00017 D20 -3.14090 0.00000 -0.00020 -0.00012 -0.00032 -3.14122 D21 -3.14073 -0.00002 -0.00005 -0.00074 -0.00078 -3.14151 D22 0.00105 -0.00001 -0.00016 -0.00061 -0.00077 0.00028 D23 -0.00087 0.00001 0.00004 0.00052 0.00056 -0.00031 D24 3.13901 0.00004 0.00004 0.00167 0.00171 3.14072 D25 3.14054 0.00001 0.00016 0.00039 0.00055 3.14109 D26 -0.00277 0.00004 0.00016 0.00155 0.00170 -0.00107 D27 0.00017 -0.00001 0.00010 -0.00020 -0.00010 0.00007 D28 3.13083 -0.00003 0.00010 -0.00120 -0.00110 3.12973 D29 3.12464 0.00002 -0.00093 0.00070 -0.00023 3.12441 D30 -3.09308 -0.00001 -0.00040 0.00025 -0.00014 -3.09322 D31 -3.08960 0.00000 -0.00014 -0.00120 -0.00135 -3.09095 D32 -3.13978 -0.00003 0.00010 -0.00130 -0.00120 -3.14098 D33 -0.00913 -0.00006 0.00010 -0.00230 -0.00220 -0.01132 D34 -0.01531 0.00000 -0.00093 -0.00040 -0.00133 -0.01664 D35 0.05014 -0.00004 -0.00039 -0.00085 -0.00124 0.04890 D36 0.05363 -0.00002 -0.00014 -0.00230 -0.00245 0.05118 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.009588 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-1.721106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482251 -0.008570 -0.431607 2 6 0 0.162335 -0.024950 0.940017 3 6 0 1.211936 -0.007039 1.878197 4 6 0 2.539217 0.026740 1.409193 5 6 0 2.764184 0.041486 0.019006 6 7 0 1.758663 0.024270 -0.893868 7 1 0 1.001873 -0.019138 2.944687 8 1 0 -0.298124 -0.022501 -1.188426 9 1 0 -0.876414 -0.050809 1.256670 10 1 0 3.379691 0.041166 2.097179 11 1 0 3.773209 0.068300 -0.384513 12 1 0 0.963057 0.040140 -3.504119 13 1 0 0.478509 0.041774 -4.071015 14 1 0 3.658386 -0.052898 -2.953007 15 1 0 4.358180 -0.074586 -3.207404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408533 0.000000 3 C 2.422320 1.407894 0.000000 4 C 2.760597 2.423297 1.408112 0.000000 5 C 2.326538 2.760851 2.422482 1.408349 0.000000 6 N 1.357937 2.431835 2.825639 2.431740 1.358201 7 H 3.416062 2.173376 1.087049 2.173310 3.415996 8 H 1.087177 2.177682 3.418288 3.847148 3.292373 9 H 2.167495 1.086249 2.179316 3.419914 3.846335 10 H 3.846088 3.419763 2.179321 1.086246 2.167407 11 H 3.292193 3.847270 3.418428 2.177578 1.087050 12 H 3.110287 4.516164 5.388274 5.159951 3.956827 13 H 3.639759 5.021440 5.994449 5.854863 4.685359 14 H 4.055523 5.232475 5.415511 4.504184 3.105055 15 H 4.767834 5.899888 5.980531 4.963050 3.600558 6 7 8 9 10 6 N 0.000000 7 H 3.912687 0.000000 8 H 2.078298 4.332739 0.000000 9 H 3.402071 2.525543 2.512711 0.000000 10 H 3.402114 2.525060 4.932097 4.339280 0.000000 11 H 2.078408 4.332612 4.150937 4.932207 2.512844 12 H 2.728856 6.449196 2.637601 5.104610 6.100383 13 H 3.425400 7.035460 2.986070 5.498056 6.816413 14 H 2.802670 6.468462 4.332279 6.187552 5.058745 15 H 3.481337 7.008288 5.075446 6.879644 5.395317 11 12 13 14 15 11 H 0.000000 12 H 4.198773 0.000000 13 H 4.944295 0.745761 0.000000 14 H 2.573915 2.752668 3.372021 0.000000 15 H 2.886403 3.409995 3.976331 0.744916 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1739300 3.3628199 2.0387564 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9948560899 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5941. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590155653 A.U. after 8 cycles Convg = 0.6424D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5941. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107893 -0.000040728 0.000026566 2 6 -0.000029657 0.000023168 -0.000107038 3 6 0.000087067 -0.000000031 0.000022320 4 6 -0.000044612 0.000001312 0.000063820 5 6 -0.000159656 0.000082407 0.000015461 6 7 0.000313769 -0.000068963 0.000035615 7 1 -0.000014588 0.000000880 -0.000000654 8 1 0.000005652 0.000043474 -0.000011239 9 1 0.000009850 -0.000016541 0.000010714 10 1 -0.000002117 0.000017044 -0.000005711 11 1 0.000013080 -0.000064791 0.000009513 12 1 -0.000099467 0.000023137 -0.000083634 13 1 0.000114336 -0.000012396 0.000076942 14 1 -0.000228256 -0.000001953 0.000053574 15 1 0.000142492 0.000013980 -0.000106251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313769 RMS 0.000082850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198189 RMS 0.000060271 Search for a local minimum. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 10 Trust test= 1.31D+00 RLast= 1.20D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00455 0.01126 0.01211 0.01699 0.01988 Eigenvalues --- 0.01990 0.02000 0.02040 0.02117 0.02146 Eigenvalues --- 0.02205 0.02212 0.02251 0.02312 0.02450 Eigenvalues --- 0.08023 0.13438 0.15513 0.16000 0.16000 Eigenvalues --- 0.16009 0.16045 0.16078 0.19993 0.21996 Eigenvalues --- 0.22243 0.35090 0.35143 0.35168 0.35250 Eigenvalues --- 0.35259 0.40132 0.41059 0.44092 0.44465 Eigenvalues --- 0.48911 0.51953 1.01825 1.623601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.78089292D-06. Quartic linear search produced a step of 0.41784. Iteration 1 RMS(Cart)= 0.00401911 RMS(Int)= 0.00001436 Iteration 2 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66174 -0.00006 -0.00012 -0.00037 -0.00049 2.66125 R2 2.56613 0.00007 0.00023 0.00066 0.00090 2.56702 R3 2.05447 0.00000 -0.00003 -0.00011 -0.00014 2.05433 R4 2.66053 0.00004 0.00000 -0.00006 -0.00006 2.66048 R5 2.05271 -0.00001 0.00000 0.00002 0.00002 2.05274 R6 2.66095 -0.00005 -0.00008 -0.00024 -0.00032 2.66062 R7 2.05422 0.00000 0.00000 -0.00002 -0.00002 2.05420 R8 2.66139 0.00004 0.00004 0.00010 0.00015 2.66154 R9 2.05271 0.00000 0.00000 -0.00001 -0.00001 2.05270 R10 2.56663 -0.00006 -0.00004 -0.00008 -0.00012 2.56651 R11 2.05423 0.00001 0.00001 0.00005 0.00006 2.05429 R12 5.15679 0.00011 0.00037 0.00112 0.00149 5.15828 R13 6.47307 -0.00011 -0.00112 -0.00329 -0.00440 6.46866 R14 5.29628 -0.00019 -0.00247 -0.01174 -0.01421 5.28207 R15 6.57877 0.00018 -0.00026 0.00332 0.00307 6.58184 A1 2.14750 0.00001 -0.00003 -0.00008 -0.00011 2.14740 A2 2.11147 0.00001 0.00034 0.00082 0.00116 2.11263 A3 2.02422 -0.00001 -0.00032 -0.00074 -0.00106 2.02316 A4 2.07081 0.00001 0.00006 0.00018 0.00024 2.07105 A5 2.09595 0.00001 -0.00007 -0.00019 -0.00026 2.09568 A6 2.11643 -0.00002 0.00001 0.00001 0.00003 2.11645 A7 2.07267 -0.00001 0.00000 0.00000 0.00000 2.07267 A8 2.10547 -0.00001 0.00008 0.00016 0.00024 2.10571 A9 2.10504 0.00001 -0.00008 -0.00016 -0.00024 2.10480 A10 2.07099 0.00000 -0.00001 0.00000 -0.00001 2.07098 A11 2.11611 0.00001 -0.00010 -0.00022 -0.00032 2.11580 A12 2.09608 -0.00001 0.00012 0.00021 0.00033 2.09641 A13 2.14726 0.00002 0.00006 0.00010 0.00016 2.14742 A14 2.11175 -0.00002 0.00002 0.00001 0.00003 2.11177 A15 2.02418 0.00000 -0.00008 -0.00011 -0.00019 2.02399 A16 2.05714 -0.00003 -0.00008 -0.00020 -0.00028 2.05685 A17 1.62253 -0.00009 0.00042 0.00106 0.00147 1.62400 A18 1.53537 0.00005 -0.00034 -0.00113 -0.00146 1.53391 A19 2.66068 -0.00015 0.00012 0.00040 0.00052 2.66120 A20 2.75822 -0.00001 -0.00088 -0.00353 -0.00441 2.75381 A21 2.60349 0.00012 -0.00034 -0.00086 -0.00120 2.60229 A22 2.69062 -0.00002 0.00042 0.00132 0.00174 2.69236 A23 1.56314 0.00018 -0.00003 -0.00018 -0.00021 1.56293 A24 1.46481 0.00004 0.00103 0.00394 0.00497 1.46978 A25 0.08717 -0.00014 0.00075 0.00218 0.00293 0.09010 A26 1.04142 -0.00006 -0.00029 -0.00065 -0.00094 1.04049 A27 1.13977 0.00008 -0.00137 -0.00481 -0.00618 1.13359 A28 1.12852 -0.00020 0.00045 0.00151 0.00196 1.13048 A29 1.22687 -0.00006 -0.00062 -0.00265 -0.00328 1.22359 A30 0.09835 0.00013 -0.00107 -0.00415 -0.00521 0.09315 D1 -0.00044 0.00001 0.00033 0.00094 0.00127 0.00084 D2 3.14108 0.00001 0.00047 0.00107 0.00154 -3.14056 D3 3.14052 0.00002 0.00061 0.00168 0.00228 -3.14039 D4 -0.00115 0.00002 0.00074 0.00181 0.00255 0.00140 D5 0.00031 0.00000 -0.00025 -0.00069 -0.00095 -0.00064 D6 -3.13516 0.00001 -0.00003 -0.00008 -0.00010 -3.13527 D7 -3.13376 -0.00001 -0.00023 -0.00047 -0.00071 -3.13447 D8 3.03735 0.00000 -0.00023 -0.00015 -0.00038 3.03697 D9 3.00711 0.00003 0.00144 0.00460 0.00603 3.01314 D10 -3.14067 -0.00001 -0.00051 -0.00140 -0.00191 3.14060 D11 0.00704 -0.00001 -0.00029 -0.00078 -0.00107 0.00598 D12 0.00844 -0.00002 -0.00049 -0.00118 -0.00167 0.00677 D13 -0.10363 -0.00001 -0.00049 -0.00085 -0.00134 -0.10497 D14 -0.13387 0.00001 0.00118 0.00390 0.00507 -0.12880 D15 0.00018 0.00000 -0.00013 -0.00027 -0.00040 -0.00022 D16 -3.14133 0.00000 0.00006 -0.00025 -0.00018 -3.14151 D17 -3.14134 0.00000 -0.00027 -0.00040 -0.00067 3.14118 D18 0.00034 0.00000 -0.00008 -0.00038 -0.00046 -0.00011 D19 0.00017 0.00000 -0.00014 -0.00056 -0.00070 -0.00053 D20 -3.14122 0.00000 -0.00013 -0.00067 -0.00081 3.14115 D21 -3.14151 0.00000 -0.00033 -0.00059 -0.00091 3.14076 D22 0.00028 0.00000 -0.00032 -0.00070 -0.00102 -0.00074 D23 -0.00031 0.00001 0.00023 0.00084 0.00107 0.00076 D24 3.14072 0.00002 0.00071 0.00199 0.00270 -3.13976 D25 3.14109 0.00001 0.00023 0.00095 0.00118 -3.14092 D26 -0.00107 0.00002 0.00071 0.00210 0.00281 0.00174 D27 0.00007 -0.00001 -0.00004 -0.00021 -0.00025 -0.00017 D28 3.12973 -0.00003 -0.00046 -0.00140 -0.00186 3.12787 D29 3.12441 0.00001 -0.00010 -0.00077 -0.00086 3.12355 D30 -3.09322 0.00001 -0.00006 -0.00050 -0.00056 -3.09378 D31 -3.09095 -0.00001 -0.00056 -0.00177 -0.00235 -3.09330 D32 -3.14098 -0.00002 -0.00050 -0.00131 -0.00181 3.14040 D33 -0.01132 -0.00004 -0.00092 -0.00250 -0.00342 -0.01474 D34 -0.01664 0.00000 -0.00056 -0.00187 -0.00242 -0.01907 D35 0.04890 0.00000 -0.00052 -0.00160 -0.00212 0.04679 D36 0.05118 -0.00002 -0.00102 -0.00287 -0.00391 0.04727 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.022146 0.001800 NO RMS Displacement 0.004024 0.001200 NO Predicted change in Energy=-1.421493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482939 -0.008500 -0.431827 2 6 0 0.162505 -0.025062 0.939406 3 6 0 1.211451 -0.006717 1.878263 4 6 0 2.538878 0.027173 1.410195 5 6 0 2.764791 0.040735 0.020070 6 7 0 1.760061 0.023486 -0.893579 7 1 0 1.000939 -0.018769 2.944654 8 1 0 -0.296223 -0.020602 -1.189820 9 1 0 -0.876457 -0.051645 1.255344 10 1 0 3.378648 0.042673 2.099008 11 1 0 3.774154 0.065079 -0.382848 12 1 0 0.969446 0.040643 -3.506160 13 1 0 0.477844 0.040483 -4.067383 14 1 0 3.656787 -0.054658 -2.945211 15 1 0 4.351189 -0.070933 -3.219123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408272 0.000000 3 C 2.422240 1.407863 0.000000 4 C 2.760653 2.423122 1.407941 0.000000 5 C 2.326690 2.760688 2.422394 1.408427 0.000000 6 N 1.358411 2.431949 2.825773 2.431860 1.358136 7 H 3.416000 2.173484 1.087038 2.173001 3.415832 8 H 1.087103 2.178085 3.418539 3.847098 3.292021 9 H 2.167109 1.086262 2.179313 3.419752 3.846182 10 H 3.846151 3.419480 2.178970 1.086240 2.167673 11 H 3.292402 3.847141 3.418366 2.177693 1.087083 12 H 3.112978 4.518686 5.390067 5.160799 3.956964 13 H 3.635890 5.017138 5.990920 5.852513 4.683738 14 H 4.048771 5.225048 5.408129 4.497330 3.098007 15 H 4.768257 5.902587 5.987104 4.972392 3.608532 6 7 8 9 10 6 N 0.000000 7 H 3.912810 0.000000 8 H 2.077982 4.333188 0.000000 9 H 3.402167 2.525761 2.513257 0.000000 10 H 3.402318 2.524360 4.932045 4.338961 0.000000 11 H 2.078255 4.332439 4.150484 4.932087 2.513272 12 H 2.729642 6.451165 2.640284 5.107621 6.100997 13 H 3.423070 7.031772 2.980483 5.493090 6.814620 14 H 2.795151 6.461062 4.325372 6.180208 5.052819 15 H 3.482960 7.015629 5.071394 6.881098 5.407519 11 12 13 14 15 11 H 0.000000 12 H 4.197864 0.000000 13 H 4.943892 0.746086 0.000000 14 H 2.567842 2.746916 3.372537 0.000000 15 H 2.897572 3.395736 3.966706 0.746650 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1770561 3.3622317 2.0390037 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9999606617 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5941. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590154441 A.U. after 9 cycles Convg = 0.8053D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5941. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342670 0.000048654 -0.000299342 2 6 -0.000216993 -0.000001899 -0.000049177 3 6 0.000082153 -0.000010049 0.000071330 4 6 0.000022260 0.000030414 0.000030682 5 6 -0.000090897 -0.000045978 0.000023827 6 7 0.000058463 -0.000047816 0.000218633 7 1 -0.000050066 0.000013256 -0.000002848 8 1 -0.000097913 -0.000039399 0.000043747 9 1 0.000018111 0.000022131 0.000029505 10 1 0.000029628 -0.000021838 -0.000038705 11 1 0.000011777 0.000028997 0.000046278 12 1 -0.000294402 0.000013617 -0.000233682 13 1 0.000285944 -0.000004781 0.000229430 14 1 0.000867318 -0.000012257 -0.000452743 15 1 -0.000968053 0.000026946 0.000383065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968053 RMS 0.000243990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000976987 RMS 0.000222665 Search for a local minimum. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 Trust test=-8.52D-01 RLast= 2.33D-02 DXMaxT set to 5.30D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.61939. Iteration 1 RMS(Cart)= 0.00249282 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66125 0.00006 0.00031 0.00000 0.00031 2.66155 R2 2.56702 -0.00019 -0.00056 0.00000 -0.00056 2.56647 R3 2.05433 0.00004 0.00009 0.00000 0.00009 2.05441 R4 2.66048 0.00009 0.00004 0.00000 0.00004 2.66051 R5 2.05274 -0.00001 -0.00001 0.00000 -0.00001 2.05272 R6 2.66062 0.00004 0.00020 0.00000 0.00020 2.66082 R7 2.05420 0.00001 0.00001 0.00000 0.00001 2.05422 R8 2.66154 0.00000 -0.00009 0.00000 -0.00009 2.66145 R9 2.05270 0.00000 0.00001 0.00000 0.00001 2.05270 R10 2.56651 0.00000 0.00008 0.00000 0.00008 2.56658 R11 2.05429 0.00000 -0.00004 0.00000 -0.00004 2.05425 R12 5.15828 0.00031 -0.00092 0.00000 -0.00092 5.15736 R13 6.46866 -0.00032 0.00273 0.00000 0.00273 6.47139 R14 5.28207 0.00092 0.00880 0.00000 0.00880 5.29087 R15 6.58184 -0.00098 -0.00190 0.00000 -0.00190 6.57994 A1 2.14740 0.00005 0.00007 0.00000 0.00007 2.14746 A2 2.11263 -0.00013 -0.00072 0.00000 -0.00072 2.11191 A3 2.02316 0.00008 0.00065 0.00000 0.00065 2.02381 A4 2.07105 -0.00004 -0.00015 0.00000 -0.00015 2.07090 A5 2.09568 0.00006 0.00016 0.00000 0.00016 2.09585 A6 2.11645 -0.00002 -0.00002 0.00000 -0.00002 2.11644 A7 2.07267 -0.00003 0.00000 0.00000 0.00000 2.07267 A8 2.10571 -0.00003 -0.00015 0.00000 -0.00015 2.10557 A9 2.10480 0.00006 0.00015 0.00000 0.00015 2.10495 A10 2.07098 -0.00002 0.00001 0.00000 0.00001 2.07099 A11 2.11580 0.00006 0.00020 0.00000 0.00020 2.11599 A12 2.09641 -0.00004 -0.00020 0.00000 -0.00020 2.09620 A13 2.14742 0.00002 -0.00010 0.00000 -0.00010 2.14732 A14 2.11177 -0.00006 -0.00002 0.00000 -0.00002 2.11176 A15 2.02399 0.00004 0.00012 0.00000 0.00012 2.02411 A16 2.05685 0.00002 0.00018 0.00000 0.00018 2.05703 A17 1.62400 -0.00025 -0.00091 0.00000 -0.00091 1.62309 A18 1.53391 0.00013 0.00091 0.00000 0.00091 1.53481 A19 2.66120 0.00023 -0.00032 0.00000 -0.00032 2.66087 A20 2.75381 -0.00046 0.00273 0.00000 0.00273 2.75654 A21 2.60229 0.00023 0.00074 0.00000 0.00074 2.60303 A22 2.69236 -0.00014 -0.00108 0.00000 -0.00108 2.69129 A23 1.56293 -0.00024 0.00013 0.00000 0.00013 1.56306 A24 1.46978 0.00044 -0.00308 0.00000 -0.00308 1.46670 A25 0.09010 -0.00038 -0.00181 0.00000 -0.00181 0.08829 A26 1.04049 0.00047 0.00058 0.00000 0.00058 1.04107 A27 1.13359 -0.00021 0.00383 0.00000 0.00383 1.13742 A28 1.13048 0.00010 -0.00121 0.00000 -0.00121 1.12926 A29 1.22359 -0.00059 0.00203 0.00000 0.00203 1.22562 A30 0.09315 -0.00069 0.00323 0.00000 0.00322 0.09637 D1 0.00084 -0.00001 -0.00079 0.00000 -0.00079 0.00005 D2 -3.14056 -0.00001 -0.00096 0.00000 -0.00096 -3.14152 D3 -3.14039 0.00000 -0.00141 0.00000 -0.00141 3.14138 D4 0.00140 -0.00001 -0.00158 0.00000 -0.00158 -0.00018 D5 -0.00064 0.00001 0.00059 0.00000 0.00059 -0.00005 D6 -3.13527 0.00001 0.00006 0.00000 0.00006 -3.13520 D7 -3.13447 0.00001 0.00044 0.00000 0.00044 -3.13403 D8 3.03697 0.00001 0.00024 0.00000 0.00024 3.03721 D9 3.01314 0.00003 -0.00373 0.00000 -0.00373 3.00941 D10 3.14060 0.00001 0.00118 0.00000 0.00118 -3.14140 D11 0.00598 0.00001 0.00066 0.00000 0.00066 0.00664 D12 0.00677 0.00001 0.00103 0.00000 0.00103 0.00781 D13 -0.10497 0.00000 0.00083 0.00000 0.00083 -0.10414 D14 -0.12880 0.00003 -0.00314 0.00000 -0.00314 -0.13194 D15 -0.00022 0.00000 0.00025 0.00000 0.00025 0.00003 D16 -3.14151 -0.00001 0.00011 0.00000 0.00011 -3.14140 D17 3.14118 0.00001 0.00041 0.00000 0.00041 -3.14159 D18 -0.00011 0.00000 0.00028 0.00000 0.00028 0.00017 D19 -0.00053 0.00000 0.00043 0.00000 0.00043 -0.00010 D20 3.14115 0.00001 0.00050 0.00000 0.00050 -3.14153 D21 3.14076 0.00001 0.00056 0.00000 0.00056 3.14133 D22 -0.00074 0.00001 0.00063 0.00000 0.00063 -0.00011 D23 0.00076 0.00000 -0.00066 0.00000 -0.00066 0.00010 D24 -3.13976 -0.00001 -0.00167 0.00000 -0.00167 -3.14143 D25 -3.14092 0.00000 -0.00073 0.00000 -0.00073 3.14153 D26 0.00174 -0.00001 -0.00174 0.00000 -0.00174 0.00000 D27 -0.00017 -0.00001 0.00015 0.00000 0.00015 -0.00002 D28 3.12787 -0.00002 0.00115 0.00000 0.00115 3.12902 D29 3.12355 0.00000 0.00053 0.00000 0.00053 3.12409 D30 -3.09378 -0.00003 0.00034 0.00000 0.00034 -3.09344 D31 -3.09330 0.00004 0.00146 0.00000 0.00146 -3.09184 D32 3.14040 0.00000 0.00112 0.00000 0.00112 3.14151 D33 -0.01474 -0.00001 0.00212 0.00000 0.00212 -0.01263 D34 -0.01907 0.00001 0.00150 0.00000 0.00150 -0.01757 D35 0.04679 -0.00002 0.00131 0.00000 0.00131 0.04810 D36 0.04727 0.00005 0.00242 0.00000 0.00243 0.04969 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.013713 0.001800 NO RMS Displacement 0.002493 0.001200 NO Predicted change in Energy=-8.029088D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482512 -0.008544 -0.431690 2 6 0 0.162399 -0.024995 0.939785 3 6 0 1.211751 -0.006917 1.878222 4 6 0 2.539088 0.026906 1.409575 5 6 0 2.764415 0.041202 0.019411 6 7 0 1.759195 0.023974 -0.893758 7 1 0 1.001517 -0.018999 2.944675 8 1 0 -0.297402 -0.021779 -1.188957 9 1 0 -0.876431 -0.051131 1.256166 10 1 0 3.379294 0.041741 2.097876 11 1 0 3.773569 0.067077 -0.383880 12 1 0 0.965487 0.040334 -3.504897 13 1 0 0.478254 0.041285 -4.069633 14 1 0 3.657777 -0.053562 -2.950040 15 1 0 4.355526 -0.073209 -3.211867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408434 0.000000 3 C 2.422290 1.407882 0.000000 4 C 2.760619 2.423230 1.408047 0.000000 5 C 2.326596 2.760789 2.422449 1.408379 0.000000 6 N 1.358117 2.431878 2.825690 2.431786 1.358176 7 H 3.416038 2.173417 1.087045 2.173192 3.415933 8 H 1.087149 2.177835 3.418384 3.847130 3.292239 9 H 2.167348 1.086254 2.179315 3.419852 3.846277 10 H 3.846112 3.419655 2.179188 1.086244 2.167508 11 H 3.292273 3.847221 3.418405 2.177622 1.087063 12 H 3.111311 4.517124 5.388957 5.160274 3.956879 13 H 3.638286 5.019803 5.993106 5.853969 4.684742 14 H 4.052952 5.229648 5.412702 4.501576 3.102373 15 H 4.767998 5.900919 5.983036 4.966608 3.603593 6 7 8 9 10 6 N 0.000000 7 H 3.912734 0.000000 8 H 2.078178 4.332910 0.000000 9 H 3.402107 2.525626 2.512919 0.000000 10 H 3.402192 2.524793 4.932078 4.339158 0.000000 11 H 2.078350 4.332546 4.150764 4.932162 2.513007 12 H 2.729155 6.449946 2.638622 5.105756 6.100617 13 H 3.424513 7.034057 2.983943 5.496166 6.815731 14 H 2.799808 6.465646 4.329649 6.184757 5.056490 15 H 3.481955 7.011086 5.073908 6.880202 5.399964 11 12 13 14 15 11 H 0.000000 12 H 4.198427 0.000000 13 H 4.944142 0.745871 0.000000 14 H 2.571603 2.750474 3.372218 0.000000 15 H 2.890651 3.404574 3.972670 0.745515 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1751190 3.3625961 2.0388504 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9968546660 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5941. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590156246 A.U. after 8 cycles Convg = 0.6823D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5941. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063617 -0.000006599 -0.000097528 2 6 -0.000100949 0.000013657 -0.000085056 3 6 0.000085265 -0.000003846 0.000040988 4 6 -0.000019231 0.000012331 0.000051170 5 6 -0.000133381 0.000033587 0.000018577 6 7 0.000216518 -0.000061025 0.000105185 7 1 -0.000028098 0.000005597 -0.000001481 8 1 -0.000033706 0.000011922 0.000009760 9 1 0.000013001 -0.000001843 0.000017862 10 1 0.000009945 0.000002258 -0.000018292 11 1 0.000012517 -0.000029078 0.000023511 12 1 -0.000166743 0.000019629 -0.000133655 13 1 0.000172745 -0.000009618 0.000127959 14 1 0.000153065 -0.000006976 -0.000117371 15 1 -0.000244567 0.000020003 0.000058373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244567 RMS 0.000084612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000249114 RMS 0.000074988 Search for a local minimum. Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 Eigenvalues --- 0.00510 0.01136 0.01306 0.01366 0.01988 Eigenvalues --- 0.01990 0.02001 0.02043 0.02106 0.02148 Eigenvalues --- 0.02205 0.02214 0.02251 0.02304 0.02576 Eigenvalues --- 0.08353 0.11843 0.15946 0.16000 0.16002 Eigenvalues --- 0.16007 0.16016 0.17383 0.19975 0.22008 Eigenvalues --- 0.22508 0.35142 0.35168 0.35226 0.35250 Eigenvalues --- 0.35267 0.40558 0.43149 0.44046 0.44359 Eigenvalues --- 0.49747 0.52086 0.91853 1.626991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.57486369D-06. Quartic linear search produced a step of -0.00037. Iteration 1 RMS(Cart)= 0.00157463 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66155 -0.00001 0.00000 -0.00030 -0.00030 2.66125 R2 2.56647 -0.00003 0.00000 0.00045 0.00045 2.56692 R3 2.05441 0.00002 0.00000 -0.00002 -0.00002 2.05439 R4 2.66051 0.00006 0.00000 0.00014 0.00014 2.66065 R5 2.05272 -0.00001 0.00000 -0.00001 -0.00001 2.05272 R6 2.66082 -0.00002 0.00000 -0.00020 -0.00020 2.66063 R7 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R8 2.66145 0.00003 0.00000 0.00015 0.00015 2.66160 R9 2.05270 0.00000 0.00000 -0.00001 -0.00001 2.05269 R10 2.56658 -0.00003 0.00000 -0.00017 -0.00016 2.56642 R11 2.05425 0.00000 0.00000 0.00004 0.00004 2.05429 R12 5.15736 0.00018 0.00000 0.00012 0.00012 5.15748 R13 6.47139 -0.00018 0.00000 -0.00082 -0.00082 6.47057 R14 5.29087 0.00019 0.00000 -0.00350 -0.00349 5.28738 R15 6.57994 -0.00022 0.00000 -0.00329 -0.00329 6.57665 A1 2.14746 0.00002 0.00000 0.00004 0.00004 2.14750 A2 2.11191 -0.00004 0.00000 0.00037 0.00037 2.11228 A3 2.02381 0.00002 0.00000 -0.00041 -0.00041 2.02340 A4 2.07090 -0.00001 0.00000 0.00008 0.00008 2.07098 A5 2.09585 0.00003 0.00000 0.00004 0.00004 2.09588 A6 2.11644 -0.00002 0.00000 -0.00011 -0.00011 2.11633 A7 2.07267 -0.00001 0.00000 -0.00003 -0.00003 2.07264 A8 2.10557 -0.00002 0.00000 -0.00001 -0.00001 2.10555 A9 2.10495 0.00003 0.00000 0.00004 0.00004 2.10499 A10 2.07099 -0.00001 0.00000 -0.00003 -0.00003 2.07096 A11 2.11599 0.00003 0.00000 -0.00001 -0.00001 2.11599 A12 2.09620 -0.00002 0.00000 0.00004 0.00004 2.09624 A13 2.14732 0.00002 0.00000 0.00017 0.00017 2.14749 A14 2.11176 -0.00004 0.00000 -0.00015 -0.00015 2.11160 A15 2.02411 0.00002 0.00000 -0.00001 -0.00001 2.02410 A16 2.05703 -0.00001 0.00000 -0.00022 -0.00022 2.05681 A17 1.62309 -0.00015 0.00000 -0.00015 -0.00015 1.62294 A18 1.53481 0.00007 0.00000 -0.00039 -0.00039 1.53442 A19 2.66087 -0.00002 0.00000 -0.00117 -0.00117 2.65971 A20 2.75654 -0.00017 0.00000 -0.00140 -0.00140 2.75515 A21 2.60303 0.00016 0.00000 0.00036 0.00036 2.60339 A22 2.69129 -0.00006 0.00000 0.00062 0.00062 2.69190 A23 1.56306 0.00003 0.00000 0.00137 0.00137 1.56443 A24 1.46670 0.00018 0.00000 0.00179 0.00179 1.46849 A25 0.08829 -0.00022 0.00000 0.00024 0.00024 0.08853 A26 1.04107 0.00013 0.00000 -0.00095 -0.00095 1.04012 A27 1.13742 -0.00003 0.00000 -0.00143 -0.00143 1.13599 A28 1.12926 -0.00009 0.00000 -0.00076 -0.00076 1.12850 A29 1.22562 -0.00025 0.00000 -0.00123 -0.00123 1.22439 A30 0.09637 -0.00016 0.00000 -0.00044 -0.00043 0.09594 D1 0.00005 0.00000 0.00000 0.00079 0.00079 0.00084 D2 -3.14152 0.00000 0.00000 0.00082 0.00082 -3.14070 D3 3.14138 0.00001 0.00000 0.00170 0.00170 -3.14010 D4 -0.00018 0.00001 0.00000 0.00173 0.00173 0.00155 D5 -0.00005 0.00000 0.00000 -0.00050 -0.00050 -0.00055 D6 -3.13520 0.00001 0.00000 0.00026 0.00026 -3.13494 D7 -3.13403 0.00000 0.00000 -0.00073 -0.00073 -3.13476 D8 3.03721 0.00000 0.00000 -0.00075 -0.00075 3.03645 D9 3.00941 0.00003 0.00000 0.00369 0.00369 3.01310 D10 -3.14140 -0.00001 0.00000 -0.00137 -0.00137 3.14042 D11 0.00664 0.00000 0.00000 -0.00060 -0.00060 0.00603 D12 0.00781 -0.00001 0.00000 -0.00159 -0.00159 0.00621 D13 -0.10414 -0.00001 0.00000 -0.00162 -0.00162 -0.10576 D14 -0.13194 0.00002 0.00000 0.00283 0.00282 -0.12911 D15 0.00003 0.00000 0.00000 -0.00031 -0.00031 -0.00028 D16 -3.14140 0.00000 0.00000 -0.00027 -0.00027 3.14152 D17 -3.14159 0.00000 0.00000 -0.00034 -0.00034 3.14125 D18 0.00017 0.00000 0.00000 -0.00030 -0.00030 -0.00013 D19 -0.00010 0.00000 0.00000 -0.00040 -0.00040 -0.00049 D20 -3.14153 0.00000 0.00000 -0.00041 -0.00041 3.14125 D21 3.14133 0.00000 0.00000 -0.00043 -0.00043 3.14089 D22 -0.00011 0.00000 0.00000 -0.00044 -0.00044 -0.00055 D23 0.00010 0.00001 0.00000 0.00071 0.00071 0.00081 D24 -3.14143 0.00001 0.00000 0.00176 0.00176 -3.13968 D25 3.14153 0.00000 0.00000 0.00072 0.00072 -3.14093 D26 0.00000 0.00001 0.00000 0.00177 0.00177 0.00177 D27 -0.00002 -0.00001 0.00000 -0.00026 -0.00026 -0.00028 D28 3.12902 -0.00002 0.00000 -0.00176 -0.00176 3.12726 D29 3.12409 0.00001 0.00000 0.00023 0.00023 3.12432 D30 -3.09344 0.00000 0.00000 -0.00004 -0.00004 -3.09347 D31 -3.09184 0.00000 0.00000 -0.00167 -0.00168 -3.09352 D32 3.14151 -0.00001 0.00000 -0.00126 -0.00126 3.14025 D33 -0.01263 -0.00003 0.00000 -0.00276 -0.00276 -0.01538 D34 -0.01757 0.00001 0.00000 -0.00076 -0.00076 -0.01833 D35 0.04810 -0.00001 0.00000 -0.00104 -0.00104 0.04706 D36 0.04969 0.00000 0.00000 -0.00267 -0.00267 0.04702 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.006093 0.001800 NO RMS Displacement 0.001576 0.001200 NO Predicted change in Energy=-7.873504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483129 -0.008504 -0.431839 2 6 0 0.162591 -0.025121 0.939371 3 6 0 1.211602 -0.006753 1.878296 4 6 0 2.539018 0.027138 1.410194 5 6 0 2.764867 0.040721 0.020026 6 7 0 1.760186 0.023553 -0.893608 7 1 0 1.000907 -0.018703 2.944660 8 1 0 -0.296270 -0.020365 -1.189640 9 1 0 -0.876321 -0.051637 1.255436 10 1 0 3.378936 0.042571 2.098823 11 1 0 3.774281 0.064988 -0.382770 12 1 0 0.966832 0.041562 -3.504911 13 1 0 0.479145 0.039627 -4.068981 14 1 0 3.655746 -0.055630 -2.950100 15 1 0 4.352302 -0.070065 -3.213967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408274 0.000000 3 C 2.422271 1.407956 0.000000 4 C 2.760623 2.423182 1.407943 0.000000 5 C 2.326572 2.760683 2.422406 1.408460 0.000000 6 N 1.358357 2.431972 2.825829 2.431891 1.358089 7 H 3.415984 2.173476 1.087046 2.173126 3.415929 8 H 1.087136 2.177903 3.418492 3.847110 3.292048 9 H 2.167224 1.086250 2.179310 3.419752 3.846170 10 H 3.846110 3.419618 2.179083 1.086237 2.167598 11 H 3.292338 3.847139 3.418316 2.177619 1.087083 12 H 3.111310 4.516956 5.388985 5.160450 3.957034 13 H 3.637463 5.018764 5.992391 5.853597 4.684497 14 H 4.050847 5.227910 5.411990 4.501788 3.102354 15 H 4.765976 5.899653 5.983239 4.967929 3.604294 6 7 8 9 10 6 N 0.000000 7 H 3.912875 0.000000 8 H 2.078118 4.333025 0.000000 9 H 3.402237 2.525579 2.513132 0.000000 10 H 3.402257 2.524722 4.932047 4.339055 0.000000 11 H 2.078280 4.332482 4.150627 4.932081 2.512987 12 H 2.729220 6.449943 2.638133 5.105566 6.100827 13 H 3.424080 7.033264 2.982529 5.495001 6.815468 14 H 2.797960 6.465117 4.326534 6.182733 5.057459 15 H 3.480215 7.011646 5.070463 6.878547 5.402395 11 12 13 14 15 11 H 0.000000 12 H 4.198820 0.000000 13 H 4.944362 0.745666 0.000000 14 H 2.572894 2.747275 3.369238 0.000000 15 H 2.892754 3.399782 3.967925 0.744999 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1767779 3.3623053 2.0389875 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9999398395 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5941. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590157204 A.U. after 8 cycles Convg = 0.4601D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5941. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227714 0.000068138 -0.000270496 2 6 -0.000116481 0.000005509 0.000007342 3 6 0.000027089 -0.000007102 0.000033042 4 6 0.000009216 0.000023280 0.000005846 5 6 -0.000050695 -0.000050523 0.000052428 6 7 0.000049512 -0.000054872 0.000190997 7 1 -0.000030449 0.000008360 -0.000003768 8 1 -0.000062477 -0.000050105 0.000033668 9 1 0.000007774 0.000018657 0.000014235 10 1 0.000019022 -0.000018370 -0.000023260 11 1 0.000004650 0.000033416 0.000024978 12 1 -0.000077530 0.000006498 -0.000025068 13 1 0.000079987 0.000000964 0.000018244 14 1 -0.000189386 0.000019544 0.000011028 15 1 0.000102054 -0.000003394 -0.000069215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270496 RMS 0.000077866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185429 RMS 0.000055482 Search for a local minimum. Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 Trust test= 1.22D+00 RLast= 1.04D-02 DXMaxT set to 5.30D-02 Eigenvalues --- 0.00482 0.00973 0.01196 0.01382 0.01987 Eigenvalues --- 0.01990 0.01999 0.02037 0.02098 0.02146 Eigenvalues --- 0.02202 0.02230 0.02251 0.02312 0.02654 Eigenvalues --- 0.08799 0.09503 0.15913 0.15997 0.16000 Eigenvalues --- 0.16006 0.16114 0.16720 0.20141 0.22024 Eigenvalues --- 0.22450 0.35143 0.35169 0.35209 0.35250 Eigenvalues --- 0.35267 0.40597 0.42845 0.44257 0.44535 Eigenvalues --- 0.50391 0.52373 1.19916 1.604971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.20342989D-06. Quartic linear search produced a step of 0.29609. Iteration 1 RMS(Cart)= 0.00140903 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66125 0.00006 -0.00009 0.00000 -0.00009 2.66116 R2 2.56692 -0.00015 0.00013 -0.00009 0.00004 2.56697 R3 2.05439 0.00002 -0.00001 0.00004 0.00004 2.05443 R4 2.66065 0.00003 0.00004 0.00014 0.00018 2.66084 R5 2.05272 0.00000 0.00000 -0.00002 -0.00002 2.05270 R6 2.66063 0.00003 -0.00006 -0.00002 -0.00008 2.66055 R7 2.05422 0.00000 0.00000 0.00001 0.00001 2.05423 R8 2.66160 -0.00001 0.00005 0.00006 0.00011 2.66171 R9 2.05269 0.00000 0.00000 0.00000 -0.00001 2.05268 R10 2.56642 0.00001 -0.00005 -0.00007 -0.00012 2.56630 R11 2.05429 0.00000 0.00001 0.00001 0.00002 2.05431 R12 5.15748 0.00005 0.00004 -0.00033 -0.00030 5.15718 R13 6.47057 -0.00005 -0.00024 0.00084 0.00059 6.47117 R14 5.28738 -0.00014 -0.00103 -0.00238 -0.00341 5.28397 R15 6.57665 0.00012 -0.00097 -0.00232 -0.00329 6.57336 A1 2.14750 0.00003 0.00001 0.00007 0.00009 2.14759 A2 2.11228 -0.00009 0.00011 -0.00028 -0.00017 2.11211 A3 2.02340 0.00006 -0.00012 0.00020 0.00008 2.02349 A4 2.07098 -0.00002 0.00002 -0.00004 -0.00001 2.07096 A5 2.09588 0.00003 0.00001 0.00016 0.00017 2.09606 A6 2.11633 -0.00001 -0.00003 -0.00012 -0.00016 2.11617 A7 2.07264 -0.00002 -0.00001 -0.00004 -0.00004 2.07260 A8 2.10555 -0.00002 0.00000 -0.00015 -0.00015 2.10540 A9 2.10499 0.00004 0.00001 0.00019 0.00020 2.10519 A10 2.07096 -0.00001 -0.00001 -0.00002 -0.00003 2.07093 A11 2.11599 0.00004 0.00000 0.00019 0.00018 2.11617 A12 2.09624 -0.00003 0.00001 -0.00017 -0.00016 2.09609 A13 2.14749 0.00000 0.00005 0.00006 0.00011 2.14759 A14 2.11160 -0.00002 -0.00005 -0.00018 -0.00023 2.11138 A15 2.02410 0.00002 0.00000 0.00012 0.00012 2.02421 A16 2.05681 0.00002 -0.00007 -0.00004 -0.00011 2.05670 A17 1.62294 -0.00012 -0.00004 -0.00077 -0.00081 1.62213 A18 1.53442 0.00001 -0.00012 -0.00012 -0.00023 1.53419 A19 2.65971 -0.00017 -0.00035 -0.00134 -0.00168 2.65803 A20 2.75515 -0.00004 -0.00041 -0.00107 -0.00148 2.75366 A21 2.60339 0.00010 0.00011 0.00080 0.00091 2.60430 A22 2.69190 -0.00003 0.00018 0.00016 0.00034 2.69225 A23 1.56443 0.00015 0.00041 0.00139 0.00180 1.56623 A24 1.46849 0.00002 0.00053 0.00118 0.00171 1.47020 A25 0.08853 -0.00013 0.00007 -0.00065 -0.00058 0.08795 A26 1.04012 -0.00006 -0.00028 -0.00055 -0.00083 1.03929 A27 1.13599 0.00007 -0.00042 -0.00036 -0.00078 1.13521 A28 1.12850 -0.00019 -0.00023 -0.00124 -0.00147 1.12704 A29 1.22439 -0.00005 -0.00037 -0.00104 -0.00141 1.22298 A30 0.09594 0.00013 -0.00013 0.00021 0.00009 0.09603 D1 0.00084 -0.00001 0.00023 0.00005 0.00028 0.00112 D2 -3.14070 -0.00001 0.00024 -0.00002 0.00022 -3.14047 D3 -3.14010 -0.00001 0.00050 0.00031 0.00081 -3.13929 D4 0.00155 -0.00001 0.00051 0.00024 0.00075 0.00230 D5 -0.00055 0.00001 -0.00015 0.00006 -0.00009 -0.00064 D6 -3.13494 0.00001 0.00008 0.00064 0.00072 -3.13422 D7 -3.13476 0.00001 -0.00022 -0.00006 -0.00027 -3.13503 D8 3.03645 0.00003 -0.00022 0.00053 0.00030 3.03675 D9 3.01310 0.00000 0.00109 0.00185 0.00294 3.01604 D10 3.14042 0.00001 -0.00040 -0.00019 -0.00059 3.13983 D11 0.00603 0.00001 -0.00018 0.00040 0.00022 0.00625 D12 0.00621 0.00001 -0.00047 -0.00030 -0.00077 0.00544 D13 -0.10576 0.00003 -0.00048 0.00028 -0.00020 -0.10596 D14 -0.12911 0.00001 0.00084 0.00160 0.00244 -0.12668 D15 -0.00028 0.00000 -0.00009 -0.00009 -0.00018 -0.00046 D16 3.14152 0.00000 -0.00008 -0.00010 -0.00018 3.14134 D17 3.14125 0.00000 -0.00010 -0.00002 -0.00013 3.14113 D18 -0.00013 0.00000 -0.00009 -0.00003 -0.00012 -0.00026 D19 -0.00049 0.00000 -0.00012 0.00003 -0.00008 -0.00058 D20 3.14125 0.00001 -0.00012 0.00009 -0.00004 3.14121 D21 3.14089 0.00001 -0.00013 0.00004 -0.00009 3.14081 D22 -0.00055 0.00001 -0.00013 0.00010 -0.00004 -0.00059 D23 0.00081 0.00000 0.00021 0.00008 0.00029 0.00110 D24 -3.13968 -0.00001 0.00052 0.00012 0.00064 -3.13904 D25 -3.14093 0.00000 0.00021 0.00003 0.00024 -3.14069 D26 0.00177 -0.00001 0.00052 0.00007 0.00059 0.00236 D27 -0.00028 0.00000 -0.00008 -0.00013 -0.00020 -0.00049 D28 3.12726 -0.00001 -0.00052 -0.00128 -0.00180 3.12546 D29 3.12432 0.00000 0.00007 0.00013 0.00020 3.12452 D30 -3.09347 0.00000 -0.00001 -0.00022 -0.00023 -3.09371 D31 -3.09352 0.00000 -0.00050 -0.00068 -0.00118 -3.09470 D32 3.14025 0.00001 -0.00037 -0.00016 -0.00054 3.13972 D33 -0.01538 0.00000 -0.00082 -0.00132 -0.00214 -0.01752 D34 -0.01833 0.00001 -0.00023 0.00010 -0.00013 -0.01846 D35 0.04706 0.00001 -0.00031 -0.00026 -0.00056 0.04650 D36 0.04702 0.00001 -0.00079 -0.00072 -0.00151 0.04551 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.005435 0.001800 NO RMS Displacement 0.001410 0.001200 NO Predicted change in Energy=-6.470605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.484042 -0.008689 -0.432109 2 6 0 0.162812 -0.025131 0.938891 3 6 0 1.211424 -0.006535 1.878402 4 6 0 2.539016 0.027171 1.410912 5 6 0 2.765473 0.040246 0.020782 6 7 0 1.761323 0.023088 -0.893345 7 1 0 1.000028 -0.018179 2.944636 8 1 0 -0.295123 -0.019977 -1.190186 9 1 0 -0.876198 -0.051633 1.254602 10 1 0 3.378743 0.042805 2.099763 11 1 0 3.775173 0.063761 -0.381366 12 1 0 0.966966 0.042938 -3.504167 13 1 0 0.480796 0.038194 -4.069270 14 1 0 3.653053 -0.056676 -2.950887 15 1 0 4.349426 -0.068000 -3.215670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408226 0.000000 3 C 2.422303 1.408053 0.000000 4 C 2.760604 2.423198 1.407900 0.000000 5 C 2.326464 2.760624 2.422398 1.408516 0.000000 6 N 1.358380 2.432005 2.825924 2.431959 1.358028 7 H 3.415954 2.173475 1.087051 2.173212 3.416012 8 H 1.087155 2.177774 3.418493 3.847113 3.292009 9 H 2.167277 1.086240 2.179294 3.419697 3.846105 10 H 3.846079 3.419715 2.179152 1.086232 2.167549 11 H 3.292319 3.847094 3.418231 2.177541 1.087092 12 H 3.110212 4.515757 5.388344 5.160387 3.957259 13 H 3.637464 5.018645 5.992547 5.853955 4.684899 14 H 4.048355 5.226198 5.411663 4.502600 3.102903 15 H 4.763709 5.898301 5.983344 4.969095 3.604892 6 7 8 9 10 6 N 0.000000 7 H 3.912975 0.000000 8 H 2.078206 4.332917 0.000000 9 H 3.402319 2.525382 2.513093 0.000000 10 H 3.402225 2.525037 4.932038 4.339093 0.000000 11 H 2.078309 4.332486 4.150724 4.932034 2.512688 12 H 2.729064 6.449177 2.636539 5.104124 6.100877 13 H 3.424394 7.033325 2.982375 5.494826 6.815797 14 H 2.796155 6.465077 4.323137 6.180637 5.059072 15 H 3.478472 7.012155 5.067221 6.876827 5.404474 11 12 13 14 15 11 H 0.000000 12 H 4.199803 0.000000 13 H 4.945119 0.745470 0.000000 14 H 2.575239 2.744286 3.364966 0.000000 15 H 2.894893 3.396553 3.963106 0.745100 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1783672 3.3619705 2.0390987 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0026669358 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5943. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590158311 A.U. after 8 cycles Convg = 0.3377D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5943. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179333 0.000108137 -0.000301085 2 6 -0.000042778 0.000007325 0.000082588 3 6 -0.000042467 -0.000011407 -0.000001711 4 6 0.000019381 0.000022025 -0.000035123 5 6 0.000005054 -0.000079224 0.000098561 6 7 0.000009868 -0.000057488 0.000196727 7 1 -0.000013179 0.000007325 -0.000003905 8 1 -0.000042046 -0.000079498 0.000030508 9 1 -0.000002565 0.000025055 -0.000000579 10 1 0.000010980 -0.000022418 -0.000010309 11 1 -0.000003883 0.000057366 0.000008369 12 1 0.000019369 -0.000005394 0.000069840 13 1 -0.000014877 0.000010242 -0.000079341 14 1 -0.000123503 0.000028275 -0.000006624 15 1 0.000041312 -0.000010321 -0.000047919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301085 RMS 0.000074755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149191 RMS 0.000041795 Search for a local minimum. Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 Trust test= 1.71D+00 RLast= 8.53D-03 DXMaxT set to 5.30D-02 Eigenvalues --- 0.00256 0.01062 0.01345 0.01531 0.01972 Eigenvalues --- 0.01989 0.01994 0.02028 0.02081 0.02144 Eigenvalues --- 0.02199 0.02250 0.02252 0.02369 0.02632 Eigenvalues --- 0.05427 0.09022 0.15509 0.15999 0.16000 Eigenvalues --- 0.16015 0.16155 0.16722 0.20502 0.22023 Eigenvalues --- 0.22424 0.35146 0.35170 0.35221 0.35251 Eigenvalues --- 0.35265 0.40544 0.42465 0.44214 0.45628 Eigenvalues --- 0.49961 0.52551 1.09924 1.675401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.79597448D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00448758 RMS(Int)= 0.00002078 Iteration 2 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66116 0.00008 -0.00018 0.00012 -0.00007 2.66109 R2 2.56697 -0.00015 0.00009 -0.00024 -0.00015 2.56681 R3 2.05443 0.00001 0.00007 0.00003 0.00010 2.05453 R4 2.66084 -0.00002 0.00037 0.00002 0.00038 2.66122 R5 2.05270 0.00000 -0.00004 -0.00001 -0.00005 2.05265 R6 2.66055 0.00004 -0.00016 0.00005 -0.00011 2.66044 R7 2.05423 0.00000 0.00002 0.00000 0.00002 2.05425 R8 2.66171 -0.00003 0.00021 -0.00002 0.00019 2.66190 R9 2.05268 0.00000 -0.00002 0.00000 -0.00002 2.05267 R10 2.56630 0.00004 -0.00023 0.00003 -0.00020 2.56610 R11 2.05431 0.00000 0.00003 0.00000 0.00003 2.05434 R12 5.15718 -0.00007 -0.00059 0.00000 -0.00059 5.15659 R13 6.47117 0.00008 0.00119 0.00098 0.00217 6.47334 R14 5.28397 -0.00008 -0.00682 -0.00539 -0.01221 5.27176 R15 6.57336 0.00006 -0.00659 -0.00324 -0.00983 6.56353 A1 2.14759 0.00001 0.00017 0.00001 0.00018 2.14777 A2 2.11211 -0.00006 -0.00034 -0.00029 -0.00063 2.11148 A3 2.02349 0.00005 0.00016 0.00028 0.00045 2.02394 A4 2.07096 -0.00001 -0.00003 -0.00004 -0.00007 2.07089 A5 2.09606 0.00001 0.00035 0.00007 0.00041 2.09647 A6 2.11617 0.00001 -0.00032 -0.00003 -0.00035 2.11582 A7 2.07260 -0.00001 -0.00009 -0.00001 -0.00010 2.07250 A8 2.10540 -0.00001 -0.00031 -0.00009 -0.00039 2.10500 A9 2.10519 0.00001 0.00040 0.00009 0.00049 2.10568 A10 2.07093 0.00000 -0.00006 0.00000 -0.00006 2.07087 A11 2.11617 0.00002 0.00037 0.00012 0.00049 2.11666 A12 2.09609 -0.00002 -0.00031 -0.00012 -0.00043 2.09565 A13 2.14759 -0.00002 0.00022 -0.00004 0.00018 2.14778 A14 2.11138 0.00000 -0.00045 -0.00005 -0.00050 2.11088 A15 2.02421 0.00001 0.00023 0.00008 0.00032 2.02453 A16 2.05670 0.00003 -0.00021 0.00008 -0.00014 2.05656 A17 1.62213 -0.00006 -0.00163 -0.00100 -0.00264 1.61950 A18 1.53419 -0.00004 -0.00047 -0.00059 -0.00105 1.53313 A19 2.65803 -0.00014 -0.00336 -0.00193 -0.00529 2.65274 A20 2.75366 -0.00007 -0.00297 -0.00287 -0.00585 2.74781 A21 2.60430 0.00003 0.00182 0.00091 0.00274 2.60704 A22 2.69225 0.00001 0.00069 0.00051 0.00119 2.69344 A23 1.56623 0.00011 0.00359 0.00195 0.00553 1.57176 A24 1.47020 0.00004 0.00342 0.00286 0.00629 1.47649 A25 0.08795 -0.00002 -0.00115 -0.00040 -0.00153 0.08642 A26 1.03929 -0.00008 -0.00166 -0.00101 -0.00266 1.03663 A27 1.13521 -0.00001 -0.00156 -0.00192 -0.00347 1.13174 A28 1.12704 -0.00010 -0.00293 -0.00143 -0.00437 1.12267 A29 1.22298 -0.00003 -0.00282 -0.00234 -0.00516 1.21782 A30 0.09603 0.00007 0.00018 -0.00092 -0.00073 0.09530 D1 0.00112 -0.00001 0.00056 -0.00040 0.00016 0.00128 D2 -3.14047 -0.00001 0.00045 -0.00037 0.00008 -3.14040 D3 -3.13929 -0.00002 0.00162 -0.00066 0.00095 -3.13834 D4 0.00230 -0.00002 0.00150 -0.00064 0.00086 0.00316 D5 -0.00064 0.00001 -0.00018 0.00024 0.00006 -0.00058 D6 -3.13422 0.00001 0.00144 0.00093 0.00236 -3.13186 D7 -3.13503 0.00001 -0.00054 0.00060 0.00006 -3.13497 D8 3.03675 0.00004 0.00061 0.00253 0.00314 3.03989 D9 3.01604 0.00000 0.00588 0.00230 0.00816 3.02420 D10 3.13983 0.00002 -0.00118 0.00049 -0.00069 3.13914 D11 0.00625 0.00001 0.00043 0.00118 0.00161 0.00786 D12 0.00544 0.00002 -0.00155 0.00085 -0.00069 0.00475 D13 -0.10596 0.00004 -0.00040 0.00278 0.00239 -0.10358 D14 -0.12668 0.00000 0.00487 0.00255 0.00741 -0.11927 D15 -0.00046 0.00000 -0.00037 0.00023 -0.00013 -0.00060 D16 3.14134 0.00000 -0.00037 0.00005 -0.00031 3.14103 D17 3.14113 0.00001 -0.00025 0.00021 -0.00004 3.14108 D18 -0.00026 0.00000 -0.00025 0.00003 -0.00022 -0.00048 D19 -0.00058 0.00000 -0.00017 0.00006 -0.00011 -0.00068 D20 3.14121 0.00000 -0.00007 0.00010 0.00003 3.14124 D21 3.14081 0.00001 -0.00017 0.00024 0.00007 3.14088 D22 -0.00059 0.00001 -0.00007 0.00028 0.00020 -0.00038 D23 0.00110 0.00000 0.00058 -0.00022 0.00035 0.00144 D24 -3.13904 -0.00002 0.00128 -0.00066 0.00060 -3.13844 D25 -3.14069 -0.00001 0.00048 -0.00027 0.00022 -3.14047 D26 0.00236 -0.00002 0.00118 -0.00070 0.00047 0.00283 D27 -0.00049 0.00000 -0.00041 0.00007 -0.00032 -0.00081 D28 3.12546 0.00000 -0.00361 -0.00129 -0.00491 3.12055 D29 3.12452 -0.00001 0.00041 -0.00077 -0.00037 3.12416 D30 -3.09371 0.00000 -0.00046 -0.00081 -0.00128 -3.09498 D31 -3.09470 0.00001 -0.00236 -0.00038 -0.00278 -3.09747 D32 3.13972 0.00001 -0.00107 0.00049 -0.00057 3.13915 D33 -0.01752 0.00002 -0.00427 -0.00087 -0.00515 -0.02267 D34 -0.01846 0.00000 -0.00026 -0.00035 -0.00061 -0.01907 D35 0.04650 0.00001 -0.00113 -0.00039 -0.00152 0.04498 D36 0.04551 0.00003 -0.00302 0.00004 -0.00302 0.04249 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.020010 0.001800 NO RMS Displacement 0.004490 0.001200 NO Predicted change in Energy=-2.063332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487205 -0.009504 -0.433094 2 6 0 0.163543 -0.024908 0.937309 3 6 0 1.210701 -0.005869 1.878736 4 6 0 2.539002 0.027056 1.413384 5 6 0 2.767646 0.038806 0.023500 6 7 0 1.765156 0.021486 -0.892283 7 1 0 0.997048 -0.016434 2.944543 8 1 0 -0.291147 -0.020287 -1.192088 9 1 0 -0.875880 -0.050882 1.251613 10 1 0 3.377953 0.042977 2.103160 11 1 0 3.778205 0.061126 -0.376597 12 1 0 0.968063 0.046147 -3.501904 13 1 0 0.485929 0.035069 -4.069979 14 1 0 3.644690 -0.057634 -2.952254 15 1 0 4.338837 -0.063763 -3.223056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408190 0.000000 3 C 2.422399 1.408256 0.000000 4 C 2.760559 2.423253 1.407842 0.000000 5 C 2.326203 2.760518 2.422390 1.408614 0.000000 6 N 1.358298 2.432021 2.826078 2.432071 1.357919 7 H 3.415907 2.173428 1.087062 2.173467 3.416220 8 H 1.087208 2.177406 3.418437 3.847138 3.292015 9 H 2.167476 1.086214 2.179249 3.419600 3.845983 10 H 3.846006 3.419978 2.179389 1.086224 2.167367 11 H 3.292242 3.847016 3.418054 2.177342 1.087109 12 H 3.106754 4.512086 5.386359 5.160259 3.958159 13 H 3.637158 5.018014 5.992843 5.855121 4.686450 14 H 4.039579 5.219977 5.409755 4.504278 3.103807 15 H 4.756248 5.894339 5.984719 4.974358 3.608225 6 7 8 9 10 6 N 0.000000 7 H 3.913140 0.000000 8 H 2.078464 4.332572 0.000000 9 H 3.402440 2.524888 2.512872 0.000000 10 H 3.402096 2.525899 4.932034 4.339244 0.000000 11 H 2.078429 4.332531 4.151058 4.931949 2.511917 12 H 2.728752 6.446816 2.631591 5.099556 6.101174 13 H 3.425544 7.033307 2.981470 5.493746 6.817001 14 H 2.789693 6.464048 4.311658 6.173176 5.063446 15 H 3.473270 7.014918 5.056033 6.871397 5.413249 11 12 13 14 15 11 H 0.000000 12 H 4.202935 0.000000 13 H 4.947810 0.745174 0.000000 14 H 2.581848 2.734450 3.351966 0.000000 15 H 2.903830 3.384073 3.946131 0.745125 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1836731 3.3608429 2.0394699 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0129473244 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5942. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590161129 A.U. after 9 cycles Convg = 0.4083D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5942. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035427 0.000165868 -0.000275967 2 6 0.000148601 0.000004473 0.000220743 3 6 -0.000191279 -0.000002735 -0.000083198 4 6 0.000038910 0.000006933 -0.000118771 5 6 0.000102496 -0.000100951 0.000198886 6 7 0.000000383 -0.000065129 0.000159414 7 1 0.000033135 0.000000233 -0.000002468 8 1 0.000025544 -0.000115648 0.000008420 9 1 -0.000026491 0.000029213 -0.000036002 10 1 -0.000015355 -0.000022747 0.000027149 11 1 -0.000021823 0.000081524 -0.000034522 12 1 0.000172427 -0.000030980 0.000200179 13 1 -0.000163214 0.000029532 -0.000217633 14 1 -0.000113966 0.000043689 -0.000000740 15 1 0.000046060 -0.000023276 -0.000045492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275967 RMS 0.000107287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263185 RMS 0.000067136 Search for a local minimum. Step number 15 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 Trust test= 1.37D+00 RLast= 2.63D-02 DXMaxT set to 7.50D-02 Eigenvalues --- 0.00174 0.01082 0.01390 0.01588 0.01774 Eigenvalues --- 0.01989 0.01993 0.02009 0.02066 0.02137 Eigenvalues --- 0.02183 0.02222 0.02251 0.02309 0.02706 Eigenvalues --- 0.04351 0.08804 0.15583 0.15998 0.16000 Eigenvalues --- 0.16015 0.16117 0.17835 0.20966 0.22010 Eigenvalues --- 0.22694 0.35145 0.35170 0.35250 0.35265 Eigenvalues --- 0.35328 0.40508 0.42881 0.44197 0.47736 Eigenvalues --- 0.49441 0.52256 0.61521 1.436871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.94476612D-06. Quartic linear search produced a step of 1.06550. Iteration 1 RMS(Cart)= 0.00766168 RMS(Int)= 0.00005888 Iteration 2 RMS(Cart)= 0.00006342 RMS(Int)= 0.00002284 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66109 0.00008 -0.00007 0.00015 0.00008 2.66117 R2 2.56681 -0.00007 -0.00016 -0.00020 -0.00036 2.56645 R3 2.05453 -0.00002 0.00011 -0.00002 0.00009 2.05462 R4 2.66122 -0.00014 0.00041 -0.00013 0.00027 2.66149 R5 2.05265 0.00001 -0.00005 0.00001 -0.00004 2.05261 R6 2.66044 0.00005 -0.00012 0.00009 -0.00003 2.66041 R7 2.05425 -0.00001 0.00002 -0.00001 0.00002 2.05427 R8 2.66190 -0.00008 0.00020 -0.00010 0.00010 2.66200 R9 2.05267 0.00001 -0.00002 0.00001 -0.00001 2.05266 R10 2.56610 0.00009 -0.00022 0.00011 -0.00011 2.56599 R11 2.05434 -0.00001 0.00003 0.00000 0.00003 2.05437 R12 5.15659 -0.00024 -0.00063 0.00061 -0.00001 5.15658 R13 6.47334 0.00026 0.00232 0.00122 0.00354 6.47688 R14 5.27176 -0.00008 -0.01301 -0.01033 -0.02334 5.24842 R15 6.56353 0.00006 -0.01047 -0.00447 -0.01494 6.54859 A1 2.14777 -0.00004 0.00019 -0.00008 0.00011 2.14788 A2 2.11148 0.00003 -0.00067 -0.00007 -0.00074 2.11074 A3 2.02394 0.00001 0.00048 0.00015 0.00063 2.02456 A4 2.07089 0.00001 -0.00007 0.00000 -0.00007 2.07082 A5 2.09647 -0.00005 0.00044 -0.00009 0.00035 2.09682 A6 2.11582 0.00003 -0.00037 0.00009 -0.00028 2.11555 A7 2.07250 0.00002 -0.00010 0.00003 -0.00007 2.07243 A8 2.10500 0.00003 -0.00042 0.00005 -0.00037 2.10463 A9 2.10568 -0.00005 0.00052 -0.00008 0.00044 2.10612 A10 2.07087 0.00001 -0.00006 0.00001 -0.00005 2.07082 A11 2.11666 -0.00004 0.00053 -0.00004 0.00048 2.11715 A12 2.09565 0.00002 -0.00046 0.00003 -0.00043 2.09522 A13 2.14778 -0.00005 0.00019 -0.00011 0.00009 2.14786 A14 2.11088 0.00007 -0.00053 0.00013 -0.00041 2.11047 A15 2.02453 -0.00002 0.00034 -0.00002 0.00032 2.02485 A16 2.05656 0.00004 -0.00015 0.00015 0.00000 2.05656 A17 1.61950 0.00003 -0.00281 -0.00118 -0.00400 1.61549 A18 1.53313 -0.00014 -0.00112 -0.00117 -0.00228 1.53085 A19 2.65274 -0.00013 -0.00563 -0.00265 -0.00829 2.64446 A20 2.74781 -0.00007 -0.00623 -0.00479 -0.01104 2.73677 A21 2.60704 -0.00007 0.00292 0.00102 0.00394 2.61098 A22 2.69344 0.00009 0.00127 0.00101 0.00227 2.69570 A23 1.57176 0.00009 0.00590 0.00267 0.00856 1.58032 A24 1.47649 0.00002 0.00670 0.00475 0.01145 1.48794 A25 0.08642 0.00017 -0.00163 -0.00003 -0.00162 0.08480 A26 1.03663 -0.00016 -0.00283 -0.00166 -0.00448 1.03215 A27 1.13174 -0.00010 -0.00370 -0.00371 -0.00741 1.12432 A28 1.12267 0.00001 -0.00466 -0.00164 -0.00630 1.11636 A29 1.21782 0.00007 -0.00550 -0.00370 -0.00922 1.20860 A30 0.09530 0.00006 -0.00077 -0.00211 -0.00287 0.09244 D1 0.00128 -0.00001 0.00017 -0.00035 -0.00019 0.00109 D2 -3.14040 -0.00001 0.00008 -0.00040 -0.00031 -3.14071 D3 -3.13834 -0.00003 0.00101 -0.00093 0.00006 -3.13829 D4 0.00316 -0.00003 0.00092 -0.00097 -0.00007 0.00310 D5 -0.00058 0.00001 0.00007 0.00025 0.00030 -0.00028 D6 -3.13186 -0.00001 0.00252 0.00090 0.00339 -3.12847 D7 -3.13497 0.00002 0.00007 0.00124 0.00131 -3.13366 D8 3.03989 0.00005 0.00334 0.00428 0.00761 3.04750 D9 3.02420 -0.00002 0.00869 0.00366 0.01230 3.03650 D10 3.13914 0.00003 -0.00073 0.00080 0.00006 3.13920 D11 0.00786 0.00001 0.00172 0.00145 0.00315 0.01101 D12 0.00475 0.00004 -0.00073 0.00180 0.00107 0.00582 D13 -0.10358 0.00007 0.00254 0.00483 0.00737 -0.09621 D14 -0.11927 0.00000 0.00789 0.00421 0.01206 -0.10721 D15 -0.00060 0.00000 -0.00014 0.00004 -0.00008 -0.00067 D16 3.14103 0.00000 -0.00033 0.00017 -0.00015 3.14088 D17 3.14108 0.00000 -0.00005 0.00009 0.00004 3.14113 D18 -0.00048 0.00000 -0.00024 0.00022 -0.00003 -0.00050 D19 -0.00068 0.00001 -0.00011 0.00033 0.00023 -0.00046 D20 3.14124 0.00000 0.00003 0.00026 0.00027 3.14151 D21 3.14088 0.00000 0.00007 0.00021 0.00029 3.14117 D22 -0.00038 0.00000 0.00022 0.00013 0.00033 -0.00005 D23 0.00144 -0.00001 0.00037 -0.00045 -0.00012 0.00133 D24 -3.13844 -0.00003 0.00064 -0.00102 -0.00043 -3.13886 D25 -3.14047 -0.00001 0.00023 -0.00038 -0.00016 -3.14063 D26 0.00283 -0.00002 0.00050 -0.00095 -0.00047 0.00236 D27 -0.00081 0.00000 -0.00034 0.00016 -0.00014 -0.00095 D28 3.12055 0.00003 -0.00523 -0.00114 -0.00638 3.11417 D29 3.12416 -0.00004 -0.00039 -0.00217 -0.00256 3.12160 D30 -3.09498 0.00000 -0.00136 -0.00149 -0.00287 -3.09785 D31 -3.09747 0.00002 -0.00296 -0.00065 -0.00371 -3.10118 D32 3.13915 0.00002 -0.00060 0.00070 0.00015 3.13930 D33 -0.02267 0.00005 -0.00549 -0.00060 -0.00609 -0.02876 D34 -0.01907 -0.00002 -0.00065 -0.00162 -0.00227 -0.02133 D35 0.04498 0.00001 -0.00162 -0.00094 -0.00258 0.04240 D36 0.04249 0.00004 -0.00322 -0.00010 -0.00342 0.03907 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.036590 0.001800 NO RMS Displacement 0.007662 0.001200 NO Predicted change in Energy=-2.413981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492581 -0.011051 -0.434825 2 6 0 0.164813 -0.024275 0.934667 3 6 0 1.209348 -0.004610 1.879205 4 6 0 2.538975 0.026634 1.417585 5 6 0 2.771505 0.036421 0.028275 6 7 0 1.771680 0.018615 -0.890321 7 1 0 0.992190 -0.013374 2.944328 8 1 0 -0.284111 -0.022344 -1.195580 9 1 0 -0.875434 -0.048968 1.246263 10 1 0 3.376313 0.042722 2.109307 11 1 0 3.783360 0.057803 -0.368629 12 1 0 0.971488 0.048830 -3.498927 13 1 0 0.493562 0.032475 -4.070479 14 1 0 3.631208 -0.056454 -2.951912 15 1 0 4.319475 -0.059042 -3.237968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408230 0.000000 3 C 2.422505 1.408401 0.000000 4 C 2.760538 2.423313 1.407826 0.000000 5 C 2.325986 2.760448 2.422387 1.408669 0.000000 6 N 1.358106 2.431962 2.826133 2.432126 1.357861 7 H 3.415887 2.173341 1.087070 2.173727 3.416403 8 H 1.087256 2.177036 3.418338 3.847187 3.292121 9 H 2.167707 1.086193 2.179197 3.419540 3.845900 10 H 3.845960 3.420234 2.179661 1.086219 2.167147 11 H 3.292165 3.846973 3.417921 2.177160 1.087125 12 H 3.101880 4.506975 5.383654 5.160388 3.959971 13 H 3.635915 5.016252 5.992701 5.856842 4.689224 14 H 4.023528 5.207920 5.404423 4.504707 3.103100 15 H 4.743947 5.888404 5.988431 4.985147 3.615753 6 7 8 9 10 6 N 0.000000 7 H 3.913203 0.000000 8 H 2.078734 4.332189 0.000000 9 H 3.402465 2.524423 2.512562 0.000000 10 H 3.401940 2.526747 4.932060 4.339424 0.000000 11 H 2.078595 4.332595 4.151457 4.931900 2.511191 12 H 2.728744 6.443588 2.624310 5.092888 6.102091 13 H 3.427416 7.032656 2.978729 5.490767 6.819099 14 H 2.777344 6.460025 4.291339 6.159103 5.068604 15 H 3.465362 7.020947 5.036437 6.862616 5.430770 11 12 13 14 15 11 H 0.000000 12 H 4.207787 0.000000 13 H 4.952485 0.745220 0.000000 14 H 2.590282 2.717429 3.332255 0.000000 15 H 2.921332 3.359874 3.916511 0.745349 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.1926337 3.3590483 2.0401364 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0316480322 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5942. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590164603 A.U. after 10 cycles Convg = 0.4399D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5942. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305617 0.000175770 -0.000158989 2 6 0.000322643 0.000011038 0.000301067 3 6 -0.000303592 -0.000007554 -0.000151855 4 6 0.000055118 -0.000002032 -0.000180264 5 6 0.000156728 -0.000082378 0.000275889 6 7 0.000061572 -0.000066974 0.000081774 7 1 0.000077840 -0.000005889 0.000001351 8 1 0.000100109 -0.000117874 -0.000024202 9 1 -0.000045663 0.000024339 -0.000066902 10 1 -0.000045577 -0.000013302 0.000065433 11 1 -0.000036006 0.000071495 -0.000074779 12 1 0.000167661 -0.000056527 0.000135525 13 1 -0.000157298 0.000049071 -0.000164128 14 1 0.000008663 0.000051013 -0.000061331 15 1 -0.000056583 -0.000030195 0.000021411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322643 RMS 0.000132392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000229364 RMS 0.000073258 Search for a local minimum. Step number 16 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 Trust test= 1.44D+00 RLast= 4.47D-02 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00115 0.01079 0.01369 0.01550 0.01612 Eigenvalues --- 0.01989 0.01993 0.02007 0.02063 0.02133 Eigenvalues --- 0.02170 0.02215 0.02251 0.02314 0.02795 Eigenvalues --- 0.04163 0.09304 0.15620 0.15984 0.16000 Eigenvalues --- 0.16010 0.16070 0.18313 0.21395 0.22002 Eigenvalues --- 0.22747 0.35117 0.35170 0.35206 0.35250 Eigenvalues --- 0.35280 0.38298 0.40694 0.44177 0.45528 Eigenvalues --- 0.48799 0.52564 0.56813 1.421221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.24876060D-06. Quartic linear search produced a step of 0.61996. Iteration 1 RMS(Cart)= 0.00661597 RMS(Int)= 0.00004345 Iteration 2 RMS(Cart)= 0.00004318 RMS(Int)= 0.00002129 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66117 0.00005 0.00005 0.00008 0.00013 2.66130 R2 2.56645 0.00006 -0.00023 -0.00001 -0.00023 2.56621 R3 2.05462 -0.00005 0.00006 -0.00005 0.00000 2.05462 R4 2.66149 -0.00023 0.00017 -0.00022 -0.00005 2.66144 R5 2.05261 0.00002 -0.00003 0.00002 0.00000 2.05260 R6 2.66041 0.00005 -0.00002 0.00007 0.00005 2.66046 R7 2.05427 -0.00001 0.00001 -0.00001 0.00000 2.05426 R8 2.66200 -0.00010 0.00006 -0.00011 -0.00005 2.66195 R9 2.05266 0.00001 -0.00001 0.00001 0.00000 2.05266 R10 2.56599 0.00012 -0.00007 0.00012 0.00005 2.56603 R11 2.05437 0.00000 0.00002 0.00000 0.00001 2.05438 R12 5.15658 -0.00018 -0.00001 0.00121 0.00120 5.15778 R13 6.47688 0.00021 0.00219 0.00117 0.00336 6.48024 R14 5.24842 0.00005 -0.01447 -0.00530 -0.01977 5.22865 R15 6.54859 -0.00006 -0.00926 -0.00377 -0.01304 6.53555 A1 2.14788 -0.00008 0.00007 -0.00013 -0.00006 2.14782 A2 2.11074 0.00012 -0.00046 0.00025 -0.00021 2.11053 A3 2.02456 -0.00005 0.00039 -0.00012 0.00027 2.02484 A4 2.07082 0.00004 -0.00005 0.00004 -0.00001 2.07081 A5 2.09682 -0.00010 0.00022 -0.00022 0.00000 2.09682 A6 2.11555 0.00006 -0.00017 0.00018 0.00001 2.11555 A7 2.07243 0.00004 -0.00004 0.00006 0.00001 2.07245 A8 2.10463 0.00006 -0.00023 0.00019 -0.00004 2.10459 A9 2.10612 -0.00010 0.00027 -0.00025 0.00002 2.10615 A10 2.07082 0.00003 -0.00003 0.00002 -0.00001 2.07081 A11 2.11715 -0.00009 0.00030 -0.00023 0.00007 2.11722 A12 2.09522 0.00007 -0.00027 0.00021 -0.00006 2.09516 A13 2.14786 -0.00007 0.00005 -0.00012 -0.00006 2.14780 A14 2.11047 0.00012 -0.00025 0.00029 0.00003 2.11050 A15 2.02485 -0.00005 0.00020 -0.00017 0.00003 2.02488 A16 2.05656 0.00004 0.00000 0.00013 0.00012 2.05668 A17 1.61549 0.00005 -0.00248 -0.00084 -0.00333 1.61216 A18 1.53085 -0.00014 -0.00141 -0.00091 -0.00232 1.52853 A19 2.64446 -0.00007 -0.00514 -0.00213 -0.00728 2.63718 A20 2.73677 -0.00008 -0.00685 -0.00298 -0.00984 2.72693 A21 2.61098 -0.00009 0.00244 0.00072 0.00317 2.61415 A22 2.69570 0.00010 0.00141 0.00076 0.00216 2.69787 A23 1.58032 0.00004 0.00531 0.00213 0.00744 1.58775 A24 1.48794 0.00004 0.00710 0.00290 0.01000 1.49794 A25 0.08480 0.00019 -0.00101 -0.00003 -0.00102 0.08378 A26 1.03215 -0.00013 -0.00278 -0.00149 -0.00426 1.02789 A27 1.12432 -0.00013 -0.00460 -0.00220 -0.00680 1.11752 A28 1.11636 0.00007 -0.00391 -0.00133 -0.00524 1.11112 A29 1.20860 0.00007 -0.00571 -0.00207 -0.00779 1.20081 A30 0.09244 0.00000 -0.00178 -0.00080 -0.00258 0.08986 D1 0.00109 -0.00001 -0.00012 -0.00034 -0.00047 0.00062 D2 -3.14071 0.00000 -0.00019 -0.00021 -0.00040 -3.14111 D3 -3.13829 -0.00004 0.00003 -0.00093 -0.00093 -3.13921 D4 0.00310 -0.00003 -0.00004 -0.00080 -0.00085 0.00224 D5 -0.00028 0.00000 0.00019 0.00011 0.00028 0.00000 D6 -3.12847 -0.00002 0.00210 -0.00012 0.00197 -3.12650 D7 -3.13366 0.00003 0.00081 0.00130 0.00211 -3.13155 D8 3.04750 0.00005 0.00472 0.00355 0.00824 3.05574 D9 3.03650 -0.00004 0.00763 0.00171 0.00929 3.04579 D10 3.13920 0.00003 0.00004 0.00068 0.00071 3.13991 D11 0.01101 0.00000 0.00195 0.00044 0.00240 0.01341 D12 0.00582 0.00005 0.00067 0.00187 0.00254 0.00836 D13 -0.09621 0.00008 0.00457 0.00411 0.00867 -0.08754 D14 -0.10721 -0.00001 0.00748 0.00228 0.00972 -0.09749 D15 -0.00067 0.00001 -0.00005 0.00028 0.00025 -0.00043 D16 3.14088 0.00001 -0.00009 0.00022 0.00014 3.14102 D17 3.14113 0.00000 0.00003 0.00015 0.00018 3.14130 D18 -0.00050 0.00000 -0.00002 0.00009 0.00007 -0.00043 D19 -0.00046 0.00000 0.00014 -0.00002 0.00013 -0.00033 D20 3.14151 0.00000 0.00017 0.00000 0.00014 -3.14154 D21 3.14117 0.00000 0.00018 0.00004 0.00024 3.14141 D22 -0.00005 0.00000 0.00021 0.00006 0.00025 0.00020 D23 0.00133 -0.00001 -0.00007 -0.00022 -0.00033 0.00099 D24 -3.13886 -0.00002 -0.00026 -0.00060 -0.00091 -3.13977 D25 -3.14063 -0.00001 -0.00010 -0.00024 -0.00035 -3.14098 D26 0.00236 -0.00002 -0.00029 -0.00061 -0.00092 0.00144 D27 -0.00095 0.00001 -0.00009 0.00018 0.00013 -0.00082 D28 3.11417 0.00006 -0.00396 0.00060 -0.00336 3.11081 D29 3.12160 -0.00006 -0.00159 -0.00261 -0.00420 3.11740 D30 -3.09785 -0.00001 -0.00178 -0.00128 -0.00310 -3.10095 D31 -3.10118 0.00003 -0.00230 -0.00018 -0.00258 -3.10376 D32 3.13930 0.00002 0.00009 0.00053 0.00068 3.13998 D33 -0.02876 0.00008 -0.00377 0.00096 -0.00281 -0.03157 D34 -0.02133 -0.00005 -0.00140 -0.00225 -0.00366 -0.02499 D35 0.04240 0.00000 -0.00160 -0.00092 -0.00255 0.03985 D36 0.03907 0.00004 -0.00212 0.00018 -0.00203 0.03704 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.032305 0.001800 NO RMS Displacement 0.006614 0.001200 NO Predicted change in Energy=-1.808409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497224 -0.012413 -0.436294 2 6 0 0.165973 -0.023539 0.932448 3 6 0 1.208126 -0.003538 1.879567 4 6 0 2.538961 0.026238 1.421266 5 6 0 2.774985 0.034437 0.032562 6 7 0 1.777392 0.016067 -0.888484 7 1 0 0.988243 -0.010835 2.944141 8 1 0 -0.277703 -0.024900 -1.198830 9 1 0 -0.875075 -0.046975 1.241449 10 1 0 3.374610 0.042389 2.115027 11 1 0 3.787828 0.055503 -0.361854 12 1 0 0.974986 0.048057 -3.497054 13 1 0 0.499333 0.032955 -4.070568 14 1 0 3.619691 -0.053401 -2.951675 15 1 0 4.302380 -0.056661 -3.250711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408299 0.000000 3 C 2.422534 1.408373 0.000000 4 C 2.760564 2.423323 1.407853 0.000000 5 C 2.325988 2.760453 2.422379 1.408642 0.000000 6 N 1.357982 2.431878 2.826049 2.432084 1.357887 7 H 3.415911 2.173292 1.087070 2.173764 3.416400 8 H 1.087257 2.176970 3.418285 3.847222 3.292226 9 H 2.167769 1.086191 2.179175 3.419552 3.845904 10 H 3.845984 3.420261 2.179725 1.086220 2.167089 11 H 3.292146 3.846985 3.417940 2.177163 1.087133 12 H 3.098413 4.503346 5.381921 5.161043 3.962118 13 H 3.634557 5.014428 5.992314 5.858359 4.691937 14 H 4.009815 5.197641 5.399910 4.505211 3.102726 15 H 4.733087 5.883008 5.991409 4.994385 3.622308 6 7 8 9 10 6 N 0.000000 7 H 3.913118 0.000000 8 H 2.078799 4.332093 0.000000 9 H 3.402377 2.524365 2.512430 0.000000 10 H 3.401893 2.526857 4.932095 4.339463 0.000000 11 H 2.078641 4.332629 4.151570 4.931911 2.511147 12 H 2.729381 6.441479 2.618470 5.087747 6.103580 13 H 3.429195 7.031863 2.975569 5.487523 6.821209 14 H 2.766884 6.456545 4.273518 6.146971 5.073530 15 H 3.458464 7.025795 5.018803 6.854607 5.446257 11 12 13 14 15 11 H 0.000000 12 H 4.212080 0.000000 13 H 4.956740 0.745246 0.000000 14 H 2.597557 2.702258 3.316024 0.000000 15 H 2.936467 3.338143 3.891447 0.745317 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2001562 3.3575276 2.0406885 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0476689371 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5941. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590167221 A.U. after 10 cycles Convg = 0.3675D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5941. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393417 0.000139262 -0.000051124 2 6 0.000333602 0.000002919 0.000263451 3 6 -0.000293269 0.000004774 -0.000150279 4 6 0.000059329 -0.000012899 -0.000173181 5 6 0.000139059 -0.000037226 0.000261114 6 7 0.000107865 -0.000066683 0.000030536 7 1 0.000083261 -0.000008770 0.000003285 8 1 0.000117227 -0.000084518 -0.000037883 9 1 -0.000045842 0.000015405 -0.000067875 10 1 -0.000052705 -0.000003912 0.000071687 11 1 -0.000034453 0.000040872 -0.000077950 12 1 0.000161555 -0.000055776 0.000090084 13 1 -0.000153916 0.000048239 -0.000126591 14 1 -0.000032579 0.000044361 -0.000053499 15 1 0.000004283 -0.000026048 0.000018224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393417 RMS 0.000128680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218180 RMS 0.000072850 Search for a local minimum. Step number 17 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 Trust test= 1.45D+00 RLast= 3.87D-02 DXMaxT set to 1.16D-01 Eigenvalues --- 0.00097 0.01055 0.01289 0.01435 0.01595 Eigenvalues --- 0.01990 0.01993 0.02006 0.02059 0.02126 Eigenvalues --- 0.02161 0.02211 0.02250 0.02320 0.02576 Eigenvalues --- 0.04164 0.09398 0.15653 0.15947 0.16000 Eigenvalues --- 0.16008 0.16052 0.18371 0.20823 0.21997 Eigenvalues --- 0.22312 0.31208 0.35147 0.35170 0.35250 Eigenvalues --- 0.35268 0.35557 0.40581 0.44023 0.44341 Eigenvalues --- 0.47992 0.52181 0.55562 1.460941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.93930288D-06. Quartic linear search produced a step of 0.95764. Iteration 1 RMS(Cart)= 0.00697515 RMS(Int)= 0.00004718 Iteration 2 RMS(Cart)= 0.00004557 RMS(Int)= 0.00002370 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66130 0.00002 0.00012 -0.00002 0.00011 2.66141 R2 2.56621 0.00013 -0.00022 0.00025 0.00002 2.56624 R3 2.05462 -0.00006 0.00000 -0.00011 -0.00011 2.05451 R4 2.66144 -0.00022 -0.00005 -0.00032 -0.00037 2.66107 R5 2.05260 0.00002 0.00000 0.00004 0.00004 2.05264 R6 2.66046 0.00004 0.00005 0.00002 0.00007 2.66053 R7 2.05426 -0.00001 0.00000 -0.00002 -0.00003 2.05424 R8 2.66195 -0.00009 -0.00005 -0.00012 -0.00017 2.66178 R9 2.05266 0.00001 0.00000 0.00001 0.00001 2.05267 R10 2.56603 0.00010 0.00005 0.00012 0.00016 2.56620 R11 2.05438 0.00000 0.00001 0.00000 0.00002 2.05440 R12 5.15778 -0.00013 0.00115 0.00170 0.00285 5.16063 R13 6.48024 0.00018 0.00322 0.00182 0.00504 6.48528 R14 5.22865 0.00002 -0.01893 -0.00106 -0.01999 5.20867 R15 6.53555 -0.00001 -0.01248 -0.00057 -0.01305 6.52250 A1 2.14782 -0.00008 -0.00005 -0.00019 -0.00024 2.14758 A2 2.11053 0.00015 -0.00021 0.00060 0.00039 2.11092 A3 2.02484 -0.00007 0.00026 -0.00041 -0.00015 2.02469 A4 2.07081 0.00004 -0.00001 0.00010 0.00009 2.07090 A5 2.09682 -0.00010 0.00000 -0.00036 -0.00036 2.09646 A6 2.11555 0.00006 0.00001 0.00026 0.00027 2.11582 A7 2.07245 0.00005 0.00001 0.00008 0.00010 2.07254 A8 2.10459 0.00006 -0.00004 0.00032 0.00029 2.10488 A9 2.10615 -0.00011 0.00002 -0.00041 -0.00038 2.10576 A10 2.07081 0.00003 -0.00001 0.00004 0.00003 2.07084 A11 2.11722 -0.00010 0.00006 -0.00041 -0.00034 2.11687 A12 2.09516 0.00008 -0.00005 0.00037 0.00031 2.09548 A13 2.14780 -0.00007 -0.00006 -0.00013 -0.00019 2.14761 A14 2.11050 0.00012 0.00003 0.00044 0.00047 2.11098 A15 2.02488 -0.00006 0.00003 -0.00031 -0.00028 2.02459 A16 2.05668 0.00003 0.00012 0.00010 0.00022 2.05690 A17 1.61216 0.00007 -0.00319 -0.00040 -0.00359 1.60857 A18 1.52853 -0.00014 -0.00222 -0.00059 -0.00281 1.52572 A19 2.63718 -0.00008 -0.00697 -0.00137 -0.00835 2.62883 A20 2.72693 -0.00002 -0.00942 -0.00083 -0.01026 2.71667 A21 2.61415 -0.00010 0.00303 0.00031 0.00335 2.61749 A22 2.69787 0.00011 0.00207 0.00047 0.00253 2.70040 A23 1.58775 0.00006 0.00712 0.00134 0.00845 1.59621 A24 1.49794 -0.00001 0.00957 0.00072 0.01030 1.50823 A25 0.08378 0.00021 -0.00098 0.00010 -0.00086 0.08291 A26 1.02789 -0.00016 -0.00408 -0.00112 -0.00519 1.02270 A27 1.11752 -0.00009 -0.00651 -0.00046 -0.00697 1.11055 A28 1.11112 0.00005 -0.00502 -0.00083 -0.00585 1.10527 A29 1.20081 0.00012 -0.00746 -0.00019 -0.00766 1.19315 A30 0.08986 0.00006 -0.00247 0.00058 -0.00188 0.08798 D1 0.00062 0.00000 -0.00045 0.00009 -0.00038 0.00024 D2 -3.14111 0.00000 -0.00039 0.00009 -0.00029 -3.14140 D3 -3.13921 -0.00002 -0.00089 -0.00046 -0.00138 -3.14059 D4 0.00224 -0.00002 -0.00082 -0.00046 -0.00129 0.00095 D5 0.00000 0.00000 0.00027 -0.00014 0.00011 0.00011 D6 -3.12650 -0.00003 0.00188 -0.00076 0.00112 -3.12538 D7 -3.13155 0.00002 0.00202 0.00080 0.00280 -3.12874 D8 3.05574 0.00005 0.00789 0.00205 0.00990 3.06564 D9 3.04579 -0.00003 0.00890 0.00001 0.00886 3.05465 D10 3.13991 0.00002 0.00068 0.00039 0.00107 3.14098 D11 0.01341 -0.00001 0.00230 -0.00023 0.00208 0.01549 D12 0.00836 0.00005 0.00243 0.00133 0.00376 0.01212 D13 -0.08754 0.00007 0.00830 0.00258 0.01086 -0.07668 D14 -0.09749 -0.00001 0.00931 0.00054 0.00982 -0.08766 D15 -0.00043 0.00000 0.00024 -0.00008 0.00018 -0.00024 D16 3.14102 0.00001 0.00013 0.00016 0.00031 3.14133 D17 3.14130 0.00000 0.00017 -0.00007 0.00010 3.14140 D18 -0.00043 0.00000 0.00007 0.00016 0.00022 -0.00021 D19 -0.00033 0.00000 0.00012 0.00011 0.00024 -0.00008 D20 -3.14154 0.00000 0.00014 -0.00006 0.00005 -3.14149 D21 3.14141 0.00000 0.00023 -0.00012 0.00012 3.14153 D22 0.00020 -0.00001 0.00024 -0.00030 -0.00007 0.00013 D23 0.00099 -0.00001 -0.00032 -0.00017 -0.00053 0.00046 D24 -3.13977 -0.00001 -0.00087 -0.00026 -0.00118 -3.14095 D25 -3.14098 0.00000 -0.00033 0.00000 -0.00034 -3.14132 D26 0.00144 -0.00001 -0.00088 -0.00008 -0.00099 0.00045 D27 -0.00082 0.00001 0.00012 0.00018 0.00035 -0.00047 D28 3.11081 0.00006 -0.00322 0.00138 -0.00184 3.10897 D29 3.11740 -0.00006 -0.00402 -0.00204 -0.00607 3.11132 D30 -3.10095 -0.00001 -0.00297 -0.00077 -0.00381 -3.10476 D31 -3.10376 0.00002 -0.00247 0.00019 -0.00238 -3.10614 D32 3.13998 0.00001 0.00065 0.00026 0.00097 3.14095 D33 -0.03157 0.00007 -0.00270 0.00146 -0.00123 -0.03280 D34 -0.02499 -0.00005 -0.00350 -0.00196 -0.00546 -0.03044 D35 0.03985 0.00000 -0.00245 -0.00069 -0.00319 0.03666 D36 0.03704 0.00003 -0.00195 0.00027 -0.00176 0.03528 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.032276 0.001800 NO RMS Displacement 0.006974 0.001200 NO Predicted change in Energy=-1.815792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502100 -0.013796 -0.437723 2 6 0 0.167296 -0.022689 0.930229 3 6 0 1.206789 -0.002326 1.879967 4 6 0 2.538945 0.025801 1.425298 5 6 0 2.778833 0.032350 0.037340 6 7 0 1.783569 0.013292 -0.886337 7 1 0 0.984373 -0.008202 2.944010 8 1 0 -0.270503 -0.027916 -1.202503 9 1 0 -0.874694 -0.044809 1.236210 10 1 0 3.372450 0.042108 2.121636 11 1 0 3.792590 0.053207 -0.354752 12 1 0 0.978693 0.044726 -3.495730 13 1 0 0.504412 0.035583 -4.070821 14 1 0 3.606798 -0.048721 -2.952547 15 1 0 4.285300 -0.055225 -3.263286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408355 0.000000 3 C 2.422478 1.408176 0.000000 4 C 2.760643 2.423254 1.407890 0.000000 5 C 2.326225 2.760508 2.422354 1.408551 0.000000 6 N 1.357995 2.431778 2.825837 2.431954 1.357973 7 H 3.415952 2.173278 1.087056 2.173554 3.416205 8 H 1.087200 2.177210 3.418284 3.847235 3.292308 9 H 2.167619 1.086213 2.179174 3.419601 3.845972 10 H 3.846082 3.420037 2.179557 1.086224 2.167202 11 H 3.292218 3.847037 3.418103 2.177374 1.087141 12 H 3.095477 4.500225 5.380740 5.162486 3.965254 13 H 3.633434 5.012738 5.992215 5.860609 4.695741 14 H 3.995587 5.187177 5.395868 4.506816 3.103470 15 H 4.722089 5.877464 5.994421 5.003912 3.629221 6 7 8 9 10 6 N 0.000000 7 H 3.912893 0.000000 8 H 2.078670 4.332282 0.000000 9 H 3.402197 2.524688 2.512499 0.000000 10 H 3.401951 2.526211 4.932130 4.339328 0.000000 11 H 2.078543 4.332631 4.151384 4.931968 2.511800 12 H 2.730888 6.439960 2.612405 5.082747 6.106135 13 H 3.431862 7.031367 2.971830 5.483883 6.824383 14 H 2.756308 6.453537 4.254004 6.134287 5.080404 15 H 3.451556 7.030565 5.000291 6.846248 5.462614 11 12 13 14 15 11 H 0.000000 12 H 4.217088 0.000000 13 H 4.962015 0.745490 0.000000 14 H 2.606424 2.685278 3.298855 0.000000 15 H 2.951963 3.316273 3.867231 0.746301 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2076062 3.3557815 2.0411431 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0610341667 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590168988 A.U. after 10 cycles Convg = 0.3733D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000242360 0.000057872 0.000018091 2 6 0.000162088 0.000003463 0.000122306 3 6 -0.000168481 -0.000002383 -0.000074291 4 6 0.000066934 -0.000000062 -0.000105945 5 6 0.000068063 0.000010467 0.000153641 6 7 0.000081009 -0.000051521 0.000016956 7 1 0.000048780 -0.000004351 0.000005414 8 1 0.000068100 -0.000030515 -0.000031668 9 1 -0.000026274 0.000007323 -0.000039158 10 1 -0.000035488 0.000000063 0.000045541 11 1 -0.000021117 -0.000000238 -0.000042255 12 1 0.000052582 -0.000038391 -0.000073432 13 1 -0.000050044 0.000034763 0.000030790 14 1 0.000580559 0.000021226 -0.000328369 15 1 -0.000584351 -0.000007716 0.000302380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584351 RMS 0.000156386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000631863 RMS 0.000130882 Search for a local minimum. Step number 18 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 18 Trust test= 9.73D-01 RLast= 4.12D-02 DXMaxT set to 1.24D-01 Eigenvalues --- 0.00053 0.00997 0.01226 0.01411 0.01663 Eigenvalues --- 0.01990 0.01993 0.02005 0.02051 0.02112 Eigenvalues --- 0.02157 0.02207 0.02250 0.02268 0.02385 Eigenvalues --- 0.04209 0.10468 0.15647 0.15999 0.16000 Eigenvalues --- 0.16037 0.16106 0.17720 0.20105 0.22000 Eigenvalues --- 0.22666 0.35143 0.35170 0.35250 0.35265 Eigenvalues --- 0.35298 0.40488 0.42911 0.44188 0.44742 Eigenvalues --- 0.49163 0.51959 0.82307 1.489531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.14500133D-06. Quartic linear search produced a step of -0.03696. Iteration 1 RMS(Cart)= 0.00855635 RMS(Int)= 0.00006297 Iteration 2 RMS(Cart)= 0.00006785 RMS(Int)= 0.00001910 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66141 0.00000 0.00000 0.00023 0.00022 2.66163 R2 2.56624 0.00010 0.00000 -0.00026 -0.00026 2.56598 R3 2.05451 -0.00003 0.00000 -0.00003 -0.00003 2.05448 R4 2.66107 -0.00010 0.00001 -0.00023 -0.00022 2.66085 R5 2.05264 0.00001 0.00000 0.00002 0.00002 2.05267 R6 2.66053 0.00005 0.00000 0.00019 0.00019 2.66072 R7 2.05424 0.00000 0.00000 -0.00001 -0.00001 2.05423 R8 2.66178 -0.00006 0.00001 -0.00019 -0.00018 2.66160 R9 2.05267 0.00000 0.00000 0.00001 0.00001 2.05267 R10 2.56620 0.00006 -0.00001 0.00017 0.00016 2.56636 R11 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R12 5.16063 0.00005 -0.00011 0.00375 0.00365 5.16428 R13 6.48528 -0.00001 -0.00019 0.00649 0.00630 6.49158 R14 5.20867 0.00063 0.00074 -0.02194 -0.02121 5.18746 R15 6.52250 -0.00063 0.00048 -0.02192 -0.02143 6.50106 A1 2.14758 -0.00004 0.00001 -0.00014 -0.00013 2.14745 A2 2.11092 0.00009 -0.00001 -0.00007 -0.00009 2.11083 A3 2.02469 -0.00005 0.00001 0.00022 0.00022 2.02491 A4 2.07090 0.00001 0.00000 -0.00003 -0.00003 2.07087 A5 2.09646 -0.00005 0.00001 -0.00017 -0.00016 2.09630 A6 2.11582 0.00004 -0.00001 0.00020 0.00019 2.11601 A7 2.07254 0.00003 0.00000 0.00010 0.00009 2.07263 A8 2.10488 0.00004 -0.00001 0.00014 0.00013 2.10501 A9 2.10576 -0.00007 0.00001 -0.00023 -0.00022 2.10554 A10 2.07084 0.00001 0.00000 0.00000 0.00000 2.07083 A11 2.11687 -0.00006 0.00001 -0.00016 -0.00014 2.11673 A12 2.09548 0.00005 -0.00001 0.00016 0.00015 2.09562 A13 2.14761 -0.00003 0.00001 -0.00018 -0.00017 2.14744 A14 2.11098 0.00007 -0.00002 0.00033 0.00031 2.11129 A15 2.02459 -0.00003 0.00001 -0.00015 -0.00014 2.02445 A16 2.05690 0.00001 -0.00001 0.00026 0.00025 2.05715 A17 1.60857 0.00004 0.00013 -0.00479 -0.00466 1.60391 A18 1.52572 -0.00008 0.00010 -0.00350 -0.00339 1.52233 A19 2.62883 0.00017 0.00031 -0.01104 -0.01075 2.61808 A20 2.71667 -0.00022 0.00038 -0.01279 -0.01242 2.70425 A21 2.61749 -0.00005 -0.00012 0.00448 0.00436 2.62185 A22 2.70040 0.00007 -0.00009 0.00315 0.00305 2.70344 A23 1.59621 -0.00018 -0.00031 0.01117 0.01085 1.60705 A24 1.50823 0.00021 -0.00038 0.01283 0.01246 1.52069 A25 0.08291 0.00012 0.00003 -0.00136 -0.00132 0.08160 A26 1.02270 0.00013 0.00019 -0.00678 -0.00657 1.01613 A27 1.11055 -0.00026 0.00026 -0.00836 -0.00811 1.10244 A28 1.10527 0.00025 0.00022 -0.00795 -0.00773 1.09753 A29 1.19315 -0.00014 0.00028 -0.00956 -0.00929 1.18386 A30 0.08798 -0.00039 0.00007 -0.00170 -0.00162 0.08636 D1 0.00024 0.00000 0.00001 -0.00079 -0.00079 -0.00054 D2 -3.14140 0.00000 0.00001 -0.00076 -0.00075 3.14103 D3 -3.14059 -0.00001 0.00005 -0.00183 -0.00180 3.14079 D4 0.00095 -0.00001 0.00005 -0.00181 -0.00177 -0.00082 D5 0.00011 0.00000 0.00000 0.00037 0.00035 0.00047 D6 -3.12538 -0.00002 -0.00004 0.00191 0.00186 -3.12352 D7 -3.12874 0.00001 -0.00010 0.00358 0.00346 -3.12528 D8 3.06564 0.00003 -0.00037 0.01291 0.01251 3.07815 D9 3.05465 -0.00001 -0.00033 0.01125 0.01089 3.06554 D10 3.14098 0.00001 -0.00004 0.00137 0.00133 -3.14088 D11 0.01549 -0.00001 -0.00008 0.00290 0.00283 0.01832 D12 0.01212 0.00002 -0.00014 0.00457 0.00443 0.01656 D13 -0.07668 0.00003 -0.00040 0.01390 0.01348 -0.06320 D14 -0.08766 -0.00001 -0.00036 0.01225 0.01186 -0.07580 D15 -0.00024 0.00000 -0.00001 0.00041 0.00042 0.00017 D16 3.14133 0.00000 -0.00001 0.00032 0.00032 -3.14154 D17 3.14140 0.00000 0.00000 0.00038 0.00038 -3.14141 D18 -0.00021 0.00000 -0.00001 0.00029 0.00028 0.00006 D19 -0.00008 0.00000 -0.00001 0.00032 0.00032 0.00024 D20 -3.14149 0.00000 0.00000 0.00026 0.00024 -3.14125 D21 3.14153 0.00000 0.00000 0.00041 0.00042 -3.14124 D22 0.00013 0.00000 0.00000 0.00035 0.00034 0.00047 D23 0.00046 0.00000 0.00002 -0.00077 -0.00078 -0.00033 D24 -3.14095 0.00000 0.00004 -0.00174 -0.00174 3.14049 D25 -3.14132 0.00000 0.00001 -0.00071 -0.00070 3.14116 D26 0.00045 0.00000 0.00004 -0.00168 -0.00166 -0.00121 D27 -0.00047 0.00000 -0.00001 0.00042 0.00045 -0.00002 D28 3.10897 0.00004 0.00007 -0.00290 -0.00284 3.10613 D29 3.11132 -0.00004 0.00022 -0.00728 -0.00706 3.10427 D30 -3.10476 -0.00002 0.00014 -0.00497 -0.00490 -3.10966 D31 -3.10614 0.00002 0.00009 -0.00307 -0.00305 -3.10919 D32 3.14095 0.00000 -0.00004 0.00135 0.00136 -3.14088 D33 -0.03280 0.00004 0.00005 -0.00197 -0.00192 -0.03472 D34 -0.03044 -0.00004 0.00020 -0.00635 -0.00614 -0.03659 D35 0.03666 -0.00002 0.00012 -0.00405 -0.00398 0.03267 D36 0.03528 0.00002 0.00007 -0.00214 -0.00214 0.03314 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.042453 0.001800 NO RMS Displacement 0.008554 0.001200 NO Predicted change in Energy=-2.068302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508390 -0.015645 -0.439615 2 6 0 0.168960 -0.021536 0.927335 3 6 0 1.205235 -0.000851 1.880405 4 6 0 2.539059 0.025103 1.430205 5 6 0 2.783653 0.029633 0.043157 6 7 0 1.791303 0.009729 -0.883759 7 1 0 0.979419 -0.004736 2.943737 8 1 0 -0.261688 -0.031797 -1.206877 9 1 0 -0.874139 -0.041681 1.229694 10 1 0 3.370111 0.041345 2.129476 11 1 0 3.798609 0.050398 -0.345832 12 1 0 0.982758 0.041206 -3.494039 13 1 0 0.511059 0.037986 -4.071351 14 1 0 3.591389 -0.042650 -2.955581 15 1 0 4.262835 -0.053121 -3.275965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408474 0.000000 3 C 2.422458 1.408061 0.000000 4 C 2.760707 2.423308 1.407991 0.000000 5 C 2.326358 2.760618 2.422357 1.408456 0.000000 6 N 1.357856 2.431674 2.825630 2.431831 1.358060 7 H 3.416000 2.173247 1.087053 2.173510 3.416110 8 H 1.087186 2.177252 3.418206 3.847288 3.292486 9 H 2.167638 1.086224 2.179195 3.419735 3.846089 10 H 3.846157 3.420009 2.179565 1.086228 2.167210 11 H 3.292217 3.847139 3.418237 2.177478 1.087142 12 H 3.091564 4.496082 5.379211 5.164350 3.969271 13 H 3.632133 5.010732 5.992227 5.863452 4.700418 14 H 3.979410 5.175955 5.392795 4.510777 3.106459 15 H 4.705544 5.867585 5.994981 5.012540 3.634749 6 7 8 9 10 6 N 0.000000 7 H 3.912683 0.000000 8 H 2.078678 4.332283 0.000000 9 H 3.402044 2.524874 2.512383 0.000000 10 H 3.401943 2.525975 4.932197 4.339373 0.000000 11 H 2.078532 4.332682 4.151405 4.932072 2.512139 12 H 2.732819 6.437941 2.604820 5.076277 6.109286 13 H 3.435195 7.030835 2.967696 5.479616 6.828210 14 H 2.745087 6.451804 4.231346 6.120251 5.090562 15 H 3.440214 7.033339 4.975228 6.832979 5.479478 11 12 13 14 15 11 H 0.000000 12 H 4.223778 0.000000 13 H 4.968665 0.745520 0.000000 14 H 2.619616 2.664944 3.277176 0.000000 15 H 2.968485 3.288671 3.836243 0.744040 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2167960 3.3538591 2.0417895 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0804467839 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590167679 A.U. after 10 cycles Convg = 0.3743D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278875 -0.000025999 0.000169460 2 6 0.000118638 0.000001608 0.000012303 3 6 -0.000074301 0.000008951 -0.000041902 4 6 0.000029973 -0.000005626 -0.000042922 5 6 0.000000038 0.000078812 0.000064239 6 7 0.000120522 -0.000037317 -0.000040811 7 1 0.000035273 -0.000007121 0.000005896 8 1 0.000068655 0.000035139 -0.000041697 9 1 -0.000013883 -0.000011897 -0.000023819 10 1 -0.000033206 0.000016419 0.000036996 11 1 -0.000009784 -0.000059416 -0.000029763 12 1 0.000041905 -0.000018861 -0.000131176 13 1 -0.000045529 0.000018570 0.000079316 14 1 -0.000866943 0.000016892 0.000376906 15 1 0.000907517 -0.000010155 -0.000393025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907517 RMS 0.000214825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000925253 RMS 0.000202541 Search for a local minimum. Step number 19 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 Trust test=-6.33D-01 RLast= 5.14D-02 DXMaxT set to 6.19D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.62218. Iteration 1 RMS(Cart)= 0.00529967 RMS(Int)= 0.00001896 Iteration 2 RMS(Cart)= 0.00003408 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66163 -0.00005 -0.00014 0.00000 -0.00014 2.66149 R2 2.56598 0.00016 0.00016 0.00000 0.00016 2.56614 R3 2.05448 -0.00002 0.00002 0.00000 0.00002 2.05450 R4 2.66085 -0.00004 0.00014 0.00000 0.00014 2.66099 R5 2.05267 0.00001 -0.00001 0.00000 -0.00001 2.05265 R6 2.66072 0.00000 -0.00012 0.00000 -0.00012 2.66060 R7 2.05423 0.00000 0.00000 0.00000 0.00000 2.05424 R8 2.66160 -0.00001 0.00011 0.00000 0.00011 2.66171 R9 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 R10 2.56636 0.00001 -0.00010 0.00000 -0.00010 2.56626 R11 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R12 5.16428 0.00011 -0.00227 0.00000 -0.00227 5.16201 R13 6.49158 -0.00006 -0.00392 0.00000 -0.00392 6.48766 R14 5.18746 -0.00085 0.01319 0.00000 0.01319 5.20066 R15 6.50106 0.00093 0.01334 0.00000 0.01334 6.51440 A1 2.14745 -0.00002 0.00008 0.00000 0.00008 2.14753 A2 2.11083 0.00009 0.00006 0.00000 0.00006 2.11088 A3 2.02491 -0.00007 -0.00014 0.00000 -0.00014 2.02477 A4 2.07087 0.00002 0.00002 0.00000 0.00002 2.07089 A5 2.09630 -0.00003 0.00010 0.00000 0.00010 2.09640 A6 2.11601 0.00002 -0.00012 0.00000 -0.00012 2.11589 A7 2.07263 0.00002 -0.00006 0.00000 -0.00006 2.07258 A8 2.10501 0.00003 -0.00008 0.00000 -0.00008 2.10493 A9 2.10554 -0.00005 0.00014 0.00000 0.00014 2.10568 A10 2.07083 0.00001 0.00000 0.00000 0.00000 2.07084 A11 2.11673 -0.00005 0.00009 0.00000 0.00009 2.11682 A12 2.09562 0.00004 -0.00009 0.00000 -0.00009 2.09553 A13 2.14744 -0.00001 0.00011 0.00000 0.00011 2.14755 A14 2.11129 0.00004 -0.00020 0.00000 -0.00019 2.11110 A15 2.02445 -0.00003 0.00009 0.00000 0.00009 2.02454 A16 2.05715 -0.00002 -0.00016 0.00000 -0.00016 2.05699 A17 1.60391 0.00008 0.00290 0.00000 0.00290 1.60681 A18 1.52233 -0.00007 0.00211 0.00000 0.00211 1.52444 A19 2.61808 -0.00034 0.00669 0.00000 0.00669 2.62477 A20 2.70425 0.00039 0.00773 0.00000 0.00773 2.71198 A21 2.62185 -0.00006 -0.00271 0.00000 -0.00271 2.61914 A22 2.70344 0.00008 -0.00189 0.00000 -0.00189 2.70155 A23 1.60705 0.00036 -0.00675 0.00000 -0.00675 1.60031 A24 1.52069 -0.00037 -0.00775 0.00000 -0.00775 1.51294 A25 0.08160 0.00014 0.00082 0.00000 0.00082 0.08241 A26 1.01613 -0.00042 0.00409 0.00000 0.00409 1.02021 A27 1.10244 0.00031 0.00504 0.00000 0.00504 1.10749 A28 1.09753 -0.00027 0.00481 0.00000 0.00481 1.10234 A29 1.18386 0.00045 0.00578 0.00000 0.00578 1.18964 A30 0.08636 0.00073 0.00101 0.00000 0.00101 0.08737 D1 -0.00054 0.00001 0.00049 0.00000 0.00049 -0.00005 D2 3.14103 0.00001 0.00047 0.00000 0.00047 3.14150 D3 3.14079 0.00001 0.00112 0.00000 0.00113 -3.14127 D4 -0.00082 0.00001 0.00110 0.00000 0.00110 0.00029 D5 0.00047 -0.00001 -0.00022 0.00000 -0.00022 0.00025 D6 -3.12352 -0.00002 -0.00116 0.00000 -0.00116 -3.12468 D7 -3.12528 0.00000 -0.00215 0.00000 -0.00215 -3.12743 D8 3.07815 0.00001 -0.00778 0.00000 -0.00777 3.07038 D9 3.06554 -0.00001 -0.00678 0.00000 -0.00677 3.05878 D10 -3.14088 -0.00001 -0.00083 0.00000 -0.00082 3.14148 D11 0.01832 -0.00002 -0.00176 0.00000 -0.00176 0.01656 D12 0.01656 0.00000 -0.00276 0.00000 -0.00276 0.01380 D13 -0.06320 0.00001 -0.00839 0.00000 -0.00838 -0.07158 D14 -0.07580 -0.00001 -0.00738 0.00000 -0.00738 -0.08318 D15 0.00017 0.00000 -0.00026 0.00000 -0.00026 -0.00009 D16 -3.14154 0.00000 -0.00020 0.00000 -0.00020 3.14144 D17 -3.14141 0.00000 -0.00024 0.00000 -0.00024 3.14154 D18 0.00006 0.00000 -0.00017 0.00000 -0.00017 -0.00011 D19 0.00024 0.00000 -0.00020 0.00000 -0.00020 0.00004 D20 -3.14125 0.00000 -0.00015 0.00000 -0.00014 -3.14139 D21 -3.14124 -0.00001 -0.00026 0.00000 -0.00026 -3.14150 D22 0.00047 -0.00001 -0.00021 0.00000 -0.00021 0.00026 D23 -0.00033 0.00001 0.00049 0.00000 0.00050 0.00017 D24 3.14049 0.00002 0.00108 0.00000 0.00109 3.14159 D25 3.14116 0.00001 0.00044 0.00000 0.00044 -3.14159 D26 -0.00121 0.00002 0.00103 0.00000 0.00104 -0.00017 D27 -0.00002 0.00000 -0.00028 0.00000 -0.00029 -0.00031 D28 3.10613 0.00002 0.00176 0.00000 0.00177 3.10790 D29 3.10427 -0.00002 0.00439 0.00000 0.00439 3.10866 D30 -3.10966 0.00001 0.00305 0.00000 0.00306 -3.10660 D31 -3.10919 -0.00003 0.00190 0.00000 0.00192 -3.10728 D32 -3.14088 -0.00001 -0.00085 0.00000 -0.00086 3.14145 D33 -0.03472 0.00001 0.00120 0.00000 0.00119 -0.03353 D34 -0.03659 -0.00003 0.00382 0.00000 0.00382 -0.03277 D35 0.03267 0.00000 0.00248 0.00000 0.00249 0.03516 D36 0.03314 -0.00004 0.00133 0.00000 0.00134 0.03448 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.026439 0.001800 NO RMS Displacement 0.005322 0.001200 NO Predicted change in Energy=-7.566576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504475 -0.014496 -0.438435 2 6 0 0.167921 -0.022264 0.929140 3 6 0 1.206197 -0.001770 1.880139 4 6 0 2.538986 0.025548 1.427159 5 6 0 2.780655 0.031335 0.039543 6 7 0 1.786492 0.011956 -0.885359 7 1 0 0.982495 -0.006899 2.943915 8 1 0 -0.267174 -0.029385 -1.204157 9 1 0 -0.874491 -0.043647 1.233751 10 1 0 3.371565 0.041833 2.124608 11 1 0 3.794867 0.052157 -0.351375 12 1 0 0.980235 0.043411 -3.495090 13 1 0 0.506927 0.036511 -4.071020 14 1 0 3.600977 -0.046442 -2.953720 15 1 0 4.276826 -0.054463 -3.268110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408400 0.000000 3 C 2.422471 1.408133 0.000000 4 C 2.760667 2.423275 1.407929 0.000000 5 C 2.326276 2.760550 2.422355 1.408515 0.000000 6 N 1.357942 2.431738 2.825758 2.431908 1.358006 7 H 3.415970 2.173266 1.087055 2.173537 3.416169 8 H 1.087195 2.177226 3.418255 3.847255 3.292375 9 H 2.167626 1.086217 2.179182 3.419652 3.846017 10 H 3.846111 3.420027 2.179560 1.086226 2.167205 11 H 3.292218 3.847076 3.418154 2.177414 1.087142 12 H 3.094000 4.498664 5.380166 5.163193 3.966773 13 H 3.632943 5.011983 5.992223 5.861686 4.697510 14 H 3.989486 5.182958 5.394734 4.508338 3.104610 15 H 4.715855 5.873759 5.994664 5.007199 3.631317 6 7 8 9 10 6 N 0.000000 7 H 3.912813 0.000000 8 H 2.078673 4.332283 0.000000 9 H 3.402139 2.524759 2.512455 0.000000 10 H 3.401948 2.526122 4.932156 4.339345 0.000000 11 H 2.078539 4.332650 4.151392 4.932008 2.511928 12 H 2.731617 6.439202 2.609541 5.080308 6.107328 13 H 3.433122 7.031170 2.970266 5.482275 6.825832 14 H 2.752069 6.452914 4.245451 6.129007 5.084273 15 H 3.447271 7.031652 4.990838 6.841267 5.469020 11 12 13 14 15 11 H 0.000000 12 H 4.219617 0.000000 13 H 4.964529 0.745496 0.000000 14 H 2.611419 2.677581 3.290651 0.000000 15 H 2.958208 3.305844 3.855526 0.745438 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2110873 3.3550438 2.0413842 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0683145611 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590169768 A.U. after 9 cycles Convg = 0.4821D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255989 0.000026580 0.000075338 2 6 0.000145693 0.000003134 0.000080849 3 6 -0.000132884 0.000001880 -0.000062213 4 6 0.000052941 -0.000002715 -0.000082042 5 6 0.000042139 0.000036474 0.000119917 6 7 0.000096112 -0.000046877 -0.000005426 7 1 0.000043686 -0.000005362 0.000005597 8 1 0.000068323 -0.000005799 -0.000035448 9 1 -0.000021574 -0.000000047 -0.000033359 10 1 -0.000034648 0.000006329 0.000042328 11 1 -0.000016757 -0.000022273 -0.000037646 12 1 0.000051275 -0.000030978 -0.000092016 13 1 -0.000050752 0.000028638 0.000046050 14 1 0.000027414 0.000017752 -0.000065619 15 1 -0.000014980 -0.000006736 0.000043691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255989 RMS 0.000066594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132591 RMS 0.000041025 Search for a local minimum. Step number 20 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 Eigenvalues --- 0.00039 0.00852 0.01146 0.01438 0.01881 Eigenvalues --- 0.01990 0.01993 0.02000 0.02038 0.02090 Eigenvalues --- 0.02148 0.02183 0.02229 0.02251 0.02399 Eigenvalues --- 0.04106 0.07784 0.15659 0.15987 0.16000 Eigenvalues --- 0.16033 0.16067 0.17915 0.19949 0.22010 Eigenvalues --- 0.22696 0.35141 0.35171 0.35250 0.35263 Eigenvalues --- 0.35306 0.40566 0.43618 0.44123 0.44481 Eigenvalues --- 0.50553 0.52085 0.99909 1.500591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.59050377D-06. Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00484567 RMS(Int)= 0.00001877 Iteration 2 RMS(Cart)= 0.00002819 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66149 -0.00002 0.00000 0.00000 0.00000 2.66149 R2 2.56614 0.00012 0.00000 0.00026 0.00026 2.56640 R3 2.05450 -0.00002 0.00000 -0.00009 -0.00009 2.05441 R4 2.66099 -0.00008 0.00000 -0.00033 -0.00033 2.66066 R5 2.05265 0.00001 0.00000 0.00005 0.00005 2.05270 R6 2.66060 0.00003 0.00000 0.00013 0.00013 2.66073 R7 2.05424 0.00000 0.00000 -0.00002 -0.00002 2.05422 R8 2.66171 -0.00004 0.00000 -0.00017 -0.00017 2.66153 R9 2.05267 0.00000 0.00000 0.00001 0.00001 2.05268 R10 2.56626 0.00004 0.00000 0.00018 0.00018 2.56644 R11 2.05440 0.00000 0.00000 -0.00003 -0.00003 2.05437 R12 5.16201 0.00007 0.00000 0.00323 0.00323 5.16524 R13 6.48766 -0.00002 0.00000 -0.00154 -0.00154 6.48612 R14 5.20066 0.00007 0.00000 0.01528 0.01528 5.21594 R15 6.51440 -0.00004 0.00000 0.00954 0.00954 6.52393 A1 2.14753 -0.00003 0.00000 -0.00015 -0.00015 2.14738 A2 2.11088 0.00009 0.00000 0.00069 0.00069 2.11158 A3 2.02477 -0.00006 0.00000 -0.00054 -0.00054 2.02423 A4 2.07089 0.00001 0.00000 0.00004 0.00004 2.07093 A5 2.09640 -0.00004 0.00000 -0.00039 -0.00039 2.09601 A6 2.11589 0.00003 0.00000 0.00035 0.00035 2.11624 A7 2.07258 0.00003 0.00000 0.00011 0.00011 2.07269 A8 2.10493 0.00003 0.00000 0.00041 0.00041 2.10533 A9 2.10568 -0.00006 0.00000 -0.00052 -0.00052 2.10516 A10 2.07084 0.00001 0.00000 0.00005 0.00005 2.07088 A11 2.11682 -0.00006 0.00000 -0.00053 -0.00053 2.11628 A12 2.09553 0.00005 0.00000 0.00049 0.00049 2.09602 A13 2.14755 -0.00002 0.00000 -0.00016 -0.00016 2.14739 A14 2.11110 0.00006 0.00000 0.00051 0.00051 2.11161 A15 2.02454 -0.00003 0.00000 -0.00035 -0.00035 2.02419 A16 2.05699 0.00000 0.00000 0.00011 0.00011 2.05710 A17 1.60681 0.00006 0.00000 0.00264 0.00263 1.60943 A18 1.52444 -0.00008 0.00000 0.00074 0.00075 1.52519 A19 2.62477 -0.00003 0.00000 0.00462 0.00463 2.62940 A20 2.71198 0.00001 0.00000 0.00651 0.00650 2.71848 A21 2.61914 -0.00006 0.00000 -0.00267 -0.00267 2.61647 A22 2.70155 0.00008 0.00000 -0.00085 -0.00086 2.70069 A23 1.60031 0.00003 0.00000 -0.00481 -0.00481 1.59549 A24 1.51294 -0.00001 0.00000 -0.00685 -0.00684 1.50610 A25 0.08241 0.00013 0.00000 0.00181 0.00184 0.08425 A26 1.02021 -0.00008 0.00000 0.00197 0.00199 1.02220 A27 1.10749 -0.00004 0.00000 0.00408 0.00408 1.11157 A28 1.10234 0.00005 0.00000 0.00400 0.00400 1.10634 A29 1.18964 0.00009 0.00000 0.00609 0.00608 1.19572 A30 0.08737 0.00004 0.00000 0.00202 0.00203 0.08940 D1 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D2 3.14150 0.00000 0.00000 0.00002 0.00002 3.14152 D3 -3.14127 0.00000 0.00000 -0.00044 -0.00045 3.14147 D4 0.00029 0.00000 0.00000 -0.00046 -0.00046 -0.00018 D5 0.00025 0.00000 0.00000 -0.00011 -0.00012 0.00013 D6 -3.12468 -0.00002 0.00000 -0.00272 -0.00273 -3.12740 D7 -3.12743 0.00001 0.00000 -0.00001 -0.00001 -3.12744 D8 3.07038 0.00002 0.00000 -0.00286 -0.00286 3.06751 D9 3.05878 -0.00001 0.00000 -0.00801 -0.00803 3.05075 D10 3.14148 0.00000 0.00000 0.00034 0.00034 -3.14136 D11 0.01656 -0.00002 0.00000 -0.00226 -0.00227 0.01429 D12 0.01380 0.00001 0.00000 0.00045 0.00045 0.01425 D13 -0.07158 0.00002 0.00000 -0.00240 -0.00240 -0.07398 D14 -0.08318 -0.00001 0.00000 -0.00756 -0.00757 -0.09074 D15 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D16 3.14144 0.00000 0.00000 0.00017 0.00018 -3.14157 D17 3.14154 0.00000 0.00000 0.00010 0.00010 -3.14154 D18 -0.00011 0.00000 0.00000 0.00019 0.00019 0.00008 D19 0.00004 0.00000 0.00000 -0.00013 -0.00013 -0.00009 D20 -3.14139 0.00000 0.00000 -0.00006 -0.00006 -3.14146 D21 -3.14150 0.00000 0.00000 -0.00021 -0.00021 3.14148 D22 0.00026 0.00000 0.00000 -0.00014 -0.00015 0.00011 D23 0.00017 0.00000 0.00000 0.00005 0.00004 0.00021 D24 3.14159 0.00001 0.00000 0.00010 0.00009 -3.14150 D25 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D26 -0.00017 0.00001 0.00000 0.00004 0.00003 -0.00014 D27 -0.00031 0.00000 0.00000 0.00007 0.00008 -0.00023 D28 3.10790 0.00004 0.00000 0.00544 0.00544 3.11334 D29 3.10866 -0.00003 0.00000 -0.00012 -0.00012 3.10854 D30 -3.10660 -0.00001 0.00000 0.00113 0.00113 -3.10546 D31 -3.10728 0.00000 0.00000 0.00288 0.00285 -3.10443 D32 3.14145 0.00000 0.00000 0.00002 0.00003 3.14148 D33 -0.03353 0.00003 0.00000 0.00539 0.00539 -0.02814 D34 -0.03277 -0.00004 0.00000 -0.00017 -0.00017 -0.03294 D35 0.03516 -0.00001 0.00000 0.00108 0.00108 0.03624 D36 0.03448 0.00000 0.00000 0.00283 0.00280 0.03728 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.023037 0.001800 NO RMS Displacement 0.004858 0.001200 NO Predicted change in Energy=-1.295923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.501316 -0.013680 -0.437282 2 6 0 0.167123 -0.022698 0.930867 3 6 0 1.206860 -0.002497 1.880016 4 6 0 2.538986 0.025911 1.424948 5 6 0 2.778524 0.032882 0.037062 6 7 0 1.782749 0.013686 -0.886245 7 1 0 0.985388 -0.008736 2.944244 8 1 0 -0.271070 -0.028714 -1.202187 9 1 0 -0.874897 -0.044794 1.236858 10 1 0 3.372281 0.042070 2.121553 11 1 0 3.791912 0.054477 -0.355897 12 1 0 0.978843 0.039638 -3.498551 13 1 0 0.500843 0.040307 -4.070069 14 1 0 3.609078 -0.045303 -2.954939 15 1 0 4.289016 -0.059165 -3.259389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408402 0.000000 3 C 2.422352 1.407959 0.000000 4 C 2.760719 2.423265 1.407996 0.000000 5 C 2.326552 2.760687 2.422367 1.408423 0.000000 6 N 1.358082 2.431762 2.825617 2.431802 1.358099 7 H 3.416002 2.173348 1.087046 2.173276 3.415959 8 H 1.087146 2.177606 3.418324 3.847238 3.292348 9 H 2.167412 1.086243 2.179255 3.419791 3.846170 10 H 3.846191 3.419791 2.179306 1.086232 2.167426 11 H 3.292308 3.847183 3.418340 2.177625 1.087124 12 H 3.098749 4.503612 5.383564 5.164793 3.967299 13 H 3.633188 5.012454 5.991978 5.860840 4.696425 14 H 3.999723 5.191055 5.399007 4.509277 3.106124 15 H 4.723667 5.877889 5.993028 5.001286 3.627209 6 7 8 9 10 6 N 0.000000 7 H 3.912663 0.000000 8 H 2.078410 4.332664 0.000000 9 H 3.402068 2.525297 2.512728 0.000000 10 H 3.402098 2.525206 4.932166 4.339211 0.000000 11 H 2.078382 4.332609 4.151018 4.932122 2.512767 12 H 2.733328 6.442980 2.615386 5.086018 6.108529 13 H 3.432306 7.031200 2.970751 5.483007 6.825052 14 H 2.760154 6.456427 4.257694 6.138175 5.082763 15 H 3.452317 7.028624 5.002738 6.847075 5.459412 11 12 13 14 15 11 H 0.000000 12 H 4.217803 0.000000 13 H 4.962501 0.745061 0.000000 14 H 2.607375 2.687166 3.303327 0.000000 15 H 2.947930 3.320272 3.875223 0.745116 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2052539 3.3557297 2.0407712 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0522794786 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590170988 A.U. after 10 cycles Convg = 0.5048D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002275 -0.000000538 0.000006366 2 6 -0.000029304 0.000008093 -0.000031928 3 6 0.000014927 0.000007483 0.000012028 4 6 0.000010853 -0.000007247 0.000007253 5 6 -0.000044958 0.000040981 0.000012092 6 7 0.000060685 -0.000053319 0.000045584 7 1 -0.000004784 0.000000505 0.000001610 8 1 -0.000001940 0.000014679 -0.000007650 9 1 0.000002617 -0.000005134 0.000002726 10 1 -0.000004108 0.000004692 0.000002071 11 1 0.000003731 -0.000023145 0.000004597 12 1 0.000225499 0.000002416 0.000177620 13 1 -0.000227846 0.000002407 -0.000211917 14 1 -0.000164044 0.000002811 0.000036306 15 1 0.000160946 0.000005316 -0.000056758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227846 RMS 0.000074932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284964 RMS 0.000078847 Search for a local minimum. Step number 21 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 21 Trust test= 9.41D-01 RLast= 2.82D-02 DXMaxT set to 8.46D-02 Eigenvalues --- 0.00058 0.00577 0.01096 0.01391 0.01512 Eigenvalues --- 0.01884 0.01992 0.01993 0.02014 0.02069 Eigenvalues --- 0.02139 0.02170 0.02214 0.02250 0.02394 Eigenvalues --- 0.04122 0.06292 0.15661 0.15985 0.16000 Eigenvalues --- 0.16039 0.16073 0.17904 0.19893 0.22009 Eigenvalues --- 0.22702 0.35141 0.35170 0.35250 0.35262 Eigenvalues --- 0.35298 0.40571 0.43318 0.44097 0.44325 Eigenvalues --- 0.50464 0.52197 0.99377 1.639391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.02894700D-06. Quartic linear search produced a step of -0.03394. Iteration 1 RMS(Cart)= 0.00723021 RMS(Int)= 0.00004882 Iteration 2 RMS(Cart)= 0.00005137 RMS(Int)= 0.00001692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66149 -0.00001 0.00000 0.00007 0.00007 2.66156 R2 2.56640 0.00001 -0.00001 0.00029 0.00028 2.56668 R3 2.05441 0.00001 0.00000 -0.00018 -0.00018 2.05423 R4 2.66066 0.00002 0.00001 -0.00060 -0.00059 2.66006 R5 2.05270 0.00000 0.00000 0.00008 0.00008 2.05278 R6 2.66073 0.00000 0.00000 0.00015 0.00015 2.66088 R7 2.05422 0.00000 0.00000 -0.00004 -0.00004 2.05418 R8 2.66153 0.00001 0.00001 -0.00029 -0.00029 2.66125 R9 2.05268 0.00000 0.00000 0.00001 0.00001 2.05269 R10 2.56644 -0.00001 -0.00001 0.00027 0.00027 2.56671 R11 2.05437 0.00000 0.00000 0.00001 0.00002 2.05438 R12 5.16524 -0.00024 -0.00011 0.00870 0.00859 5.17383 R13 6.48612 0.00028 0.00005 0.00744 0.00749 6.49361 R14 5.21594 -0.00014 -0.00052 -0.01669 -0.01720 5.19873 R15 6.52393 0.00016 -0.00032 -0.01260 -0.01292 6.51101 A1 2.14738 0.00001 0.00001 -0.00036 -0.00035 2.14702 A2 2.11158 0.00000 -0.00002 0.00099 0.00096 2.11254 A3 2.02423 -0.00001 0.00002 -0.00063 -0.00061 2.02362 A4 2.07093 -0.00001 0.00000 0.00013 0.00013 2.07106 A5 2.09601 0.00001 0.00001 -0.00064 -0.00063 2.09538 A6 2.11624 0.00000 -0.00001 0.00052 0.00051 2.11675 A7 2.07269 0.00000 0.00000 0.00019 0.00019 2.07288 A8 2.10533 0.00000 -0.00001 0.00060 0.00059 2.10593 A9 2.10516 0.00000 0.00002 -0.00080 -0.00078 2.10438 A10 2.07088 0.00000 0.00000 0.00004 0.00004 2.07092 A11 2.11628 0.00000 0.00002 -0.00077 -0.00075 2.11553 A12 2.09602 0.00000 -0.00002 0.00073 0.00071 2.09673 A13 2.14739 0.00001 0.00001 -0.00029 -0.00028 2.14711 A14 2.11161 -0.00001 -0.00002 0.00087 0.00085 2.11246 A15 2.02419 0.00000 0.00001 -0.00058 -0.00057 2.02362 A16 2.05710 -0.00001 0.00000 0.00028 0.00027 2.05738 A17 1.60943 0.00013 -0.00009 -0.00310 -0.00320 1.60624 A18 1.52519 -0.00015 -0.00003 -0.00395 -0.00397 1.52122 A19 2.62940 -0.00010 -0.00016 -0.00924 -0.00941 2.61999 A20 2.71848 0.00007 -0.00022 -0.01005 -0.01028 2.70820 A21 2.61647 -0.00012 0.00009 0.00281 0.00291 2.61938 A22 2.70069 0.00016 0.00003 0.00356 0.00358 2.70427 A23 1.59549 0.00010 0.00016 0.00933 0.00948 1.60497 A24 1.50610 -0.00006 0.00023 0.01003 0.01026 1.51636 A25 0.08425 0.00028 -0.00006 0.00085 0.00083 0.08507 A26 1.02220 -0.00023 -0.00007 -0.00669 -0.00673 1.01547 A27 1.11157 -0.00007 -0.00014 -0.00729 -0.00742 1.10415 A28 1.10634 0.00006 -0.00014 -0.00567 -0.00581 1.10053 A29 1.19572 0.00022 -0.00021 -0.00628 -0.00651 1.18922 A30 0.08940 0.00016 -0.00007 -0.00067 -0.00072 0.08868 D1 -0.00002 0.00000 0.00000 -0.00026 -0.00027 -0.00029 D2 3.14152 0.00000 0.00000 -0.00009 -0.00009 3.14143 D3 3.14147 0.00001 0.00002 -0.00149 -0.00150 3.13997 D4 -0.00018 0.00001 0.00002 -0.00133 -0.00133 -0.00150 D5 0.00013 0.00000 0.00000 -0.00019 -0.00019 -0.00006 D6 -3.12740 0.00000 0.00009 0.00018 0.00027 -3.12713 D7 -3.12744 -0.00001 0.00000 0.00336 0.00334 -3.12410 D8 3.06751 0.00001 0.00010 0.01192 0.01198 3.07950 D9 3.05075 0.00001 0.00027 0.00849 0.00874 3.05949 D10 -3.14136 -0.00001 -0.00001 0.00100 0.00098 -3.14038 D11 0.01429 0.00000 0.00008 0.00136 0.00145 0.01574 D12 0.01425 -0.00001 -0.00002 0.00454 0.00452 0.01877 D13 -0.07398 0.00000 0.00008 0.01310 0.01316 -0.06082 D14 -0.09074 0.00001 0.00026 0.00967 0.00991 -0.08083 D15 0.00000 0.00000 0.00000 0.00027 0.00028 0.00029 D16 -3.14157 0.00000 -0.00001 0.00040 0.00040 -3.14116 D17 -3.14154 0.00000 0.00000 0.00011 0.00011 -3.14143 D18 0.00008 0.00000 -0.00001 0.00024 0.00023 0.00030 D19 -0.00009 0.00000 0.00000 0.00012 0.00013 0.00004 D20 -3.14146 0.00000 0.00000 -0.00020 -0.00021 3.14152 D21 3.14148 0.00000 0.00001 0.00000 0.00001 3.14149 D22 0.00011 0.00000 0.00000 -0.00032 -0.00033 -0.00021 D23 0.00021 0.00000 0.00000 -0.00059 -0.00062 -0.00041 D24 -3.14150 0.00000 0.00000 -0.00102 -0.00105 3.14063 D25 3.14158 0.00000 0.00000 -0.00028 -0.00028 3.14129 D26 -0.00014 0.00001 0.00000 -0.00070 -0.00072 -0.00085 D27 -0.00023 0.00000 0.00000 0.00062 0.00064 0.00042 D28 3.11334 0.00000 -0.00018 -0.00024 -0.00043 3.11291 D29 3.10854 0.00000 0.00000 -0.00793 -0.00794 3.10060 D30 -3.10546 0.00000 -0.00004 -0.00470 -0.00480 -3.11026 D31 -3.10443 -0.00001 -0.00010 -0.00213 -0.00227 -3.10670 D32 3.14148 0.00000 0.00000 0.00102 0.00106 -3.14065 D33 -0.02814 -0.00001 -0.00018 0.00016 -0.00001 -0.02816 D34 -0.03294 -0.00001 0.00001 -0.00753 -0.00753 -0.04046 D35 0.03624 0.00000 -0.00004 -0.00429 -0.00438 0.03186 D36 0.03728 -0.00001 -0.00009 -0.00172 -0.00186 0.03542 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.030638 0.001800 NO RMS Displacement 0.007230 0.001200 NO Predicted change in Energy=-1.007114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506404 -0.015064 -0.438481 2 6 0 0.168528 -0.021708 0.928812 3 6 0 1.205388 -0.001231 1.880634 4 6 0 2.538968 0.025433 1.429493 5 6 0 2.782691 0.030611 0.042481 6 7 0 1.789354 0.010576 -0.883641 7 1 0 0.981563 -0.006031 2.944357 8 1 0 -0.263111 -0.031778 -1.206103 9 1 0 -0.874557 -0.042404 1.231393 10 1 0 3.369667 0.041917 2.129195 11 1 0 3.796942 0.051802 -0.348292 12 1 0 0.983703 0.033803 -3.500191 13 1 0 0.502853 0.044603 -4.069813 14 1 0 3.595760 -0.038531 -2.957952 15 1 0 4.272803 -0.058614 -3.270904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408437 0.000000 3 C 2.422202 1.407644 0.000000 4 C 2.760848 2.423198 1.408075 0.000000 5 C 2.326992 2.760828 2.422335 1.408272 0.000000 6 N 1.358229 2.431688 2.825309 2.431610 1.358242 7 H 3.416057 2.173406 1.087027 2.172858 3.415595 8 H 1.087050 2.178136 3.418387 3.847244 3.292380 9 H 2.167090 1.086283 2.179307 3.419941 3.846337 10 H 3.846359 3.419394 2.178933 1.086239 2.167728 11 H 3.292453 3.847309 3.418637 2.178007 1.087132 12 H 3.099076 4.503739 5.385504 5.169208 3.973273 13 H 3.631824 5.010232 5.991951 5.864171 4.702002 14 H 3.986528 5.182001 5.396960 4.513377 3.109414 15 H 4.712778 5.872312 5.995888 5.010687 3.634132 6 7 8 9 10 6 N 0.000000 7 H 3.912336 0.000000 8 H 2.078073 4.333151 0.000000 9 H 3.401852 2.526015 2.513039 0.000000 10 H 3.402286 2.523852 4.932213 4.338962 0.000000 11 H 2.078150 4.332579 4.150525 4.932259 2.514081 12 H 2.737873 6.444672 2.611836 5.083977 6.114154 13 H 3.436268 7.030669 2.965362 5.477921 6.829812 14 H 2.751050 6.455411 4.237912 6.126529 5.092804 15 H 3.445480 7.033100 4.983838 6.838586 5.476024 11 12 13 14 15 11 H 0.000000 12 H 4.224821 0.000000 13 H 4.969990 0.745522 0.000000 14 H 2.618961 2.668726 3.287738 0.000000 15 H 2.963157 3.298377 3.855053 0.746144 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2118251 3.3533442 2.0408540 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0562698303 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.15D-01 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. 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) = -250.590170388 A.U. after 10 cycles Convg = 0.3328D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357428 -0.000100866 0.000007437 2 6 -0.000327407 0.000002379 -0.000243995 3 6 0.000243884 0.000005037 0.000141944 4 6 -0.000017065 0.000021305 0.000137316 5 6 -0.000154329 0.000063563 -0.000183378 6 7 -0.000037002 -0.000012628 0.000080938 7 1 -0.000076270 0.000007174 -0.000000192 8 1 -0.000107361 0.000072412 0.000022941 9 1 0.000039297 -0.000009834 0.000057267 10 1 0.000038495 0.000000634 -0.000055971 11 1 0.000028572 -0.000060797 0.000073362 12 1 -0.000007410 0.000040071 -0.000087857 13 1 -0.000008927 -0.000028453 0.000054769 14 1 0.000488836 -0.000045896 -0.000231821 15 1 -0.000460740 0.000045900 0.000227242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488836 RMS 0.000155652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000496407 RMS 0.000114413 Search for a local minimum. Step number 22 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 22 21 Trust test=-5.96D-01 RLast= 4.38D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.60899. Iteration 1 RMS(Cart)= 0.00438918 RMS(Int)= 0.00001470 Iteration 2 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66156 -0.00001 -0.00004 0.00000 -0.00004 2.66152 R2 2.56668 -0.00012 -0.00017 0.00000 -0.00017 2.56651 R3 2.05423 0.00006 0.00011 0.00000 0.00011 2.05434 R4 2.66006 0.00021 0.00036 0.00000 0.00036 2.66042 R5 2.05278 -0.00002 -0.00005 0.00000 -0.00005 2.05273 R6 2.66088 -0.00001 -0.00009 0.00000 -0.00009 2.66079 R7 2.05418 0.00002 0.00002 0.00000 0.00002 2.05421 R8 2.66125 0.00008 0.00017 0.00000 0.00017 2.66142 R9 2.05269 -0.00001 -0.00001 0.00000 -0.00001 2.05269 R10 2.56671 -0.00008 -0.00016 0.00000 -0.00016 2.56654 R11 2.05438 0.00000 -0.00001 0.00000 -0.00001 2.05437 R12 5.17383 0.00009 -0.00523 0.00000 -0.00523 5.16860 R13 6.49361 -0.00005 -0.00456 0.00000 -0.00456 6.48905 R14 5.19873 0.00050 0.01048 0.00000 0.01048 5.20921 R15 6.51101 -0.00049 0.00787 0.00000 0.00787 6.51888 A1 2.14702 0.00008 0.00022 0.00000 0.00022 2.14724 A2 2.11254 -0.00014 -0.00059 0.00000 -0.00059 2.11196 A3 2.02362 0.00005 0.00037 0.00000 0.00037 2.02399 A4 2.07106 -0.00005 -0.00008 0.00000 -0.00008 2.07098 A5 2.09538 0.00009 0.00038 0.00000 0.00038 2.09577 A6 2.11675 -0.00005 -0.00031 0.00000 -0.00031 2.11644 A7 2.07288 -0.00004 -0.00011 0.00000 -0.00011 2.07276 A8 2.10593 -0.00005 -0.00036 0.00000 -0.00036 2.10557 A9 2.10438 0.00009 0.00047 0.00000 0.00047 2.10485 A10 2.07092 -0.00003 -0.00003 0.00000 -0.00003 2.07090 A11 2.11553 0.00009 0.00046 0.00000 0.00046 2.11599 A12 2.09673 -0.00006 -0.00043 0.00000 -0.00043 2.09630 A13 2.14711 0.00006 0.00017 0.00000 0.00017 2.14728 A14 2.11246 -0.00011 -0.00052 0.00000 -0.00052 2.11194 A15 2.02362 0.00005 0.00035 0.00000 0.00035 2.02397 A16 2.05738 -0.00002 -0.00017 0.00000 -0.00017 2.05721 A17 1.60624 0.00002 0.00195 0.00000 0.00195 1.60819 A18 1.52122 -0.00003 0.00242 0.00000 0.00241 1.52363 A19 2.61999 0.00019 0.00573 0.00000 0.00573 2.62572 A20 2.70820 -0.00016 0.00626 0.00000 0.00627 2.71446 A21 2.61938 0.00000 -0.00177 0.00000 -0.00177 2.61761 A22 2.70427 0.00005 -0.00218 0.00000 -0.00217 2.70209 A23 1.60497 -0.00017 -0.00577 0.00000 -0.00577 1.59920 A24 1.51636 0.00018 -0.00625 0.00000 -0.00625 1.51011 A25 0.08507 0.00005 -0.00050 0.00000 -0.00051 0.08456 A26 1.01547 0.00017 0.00410 0.00000 0.00410 1.01956 A27 1.10415 -0.00018 0.00452 0.00000 0.00452 1.10867 A28 1.10053 0.00022 0.00354 0.00000 0.00354 1.10407 A29 1.18922 -0.00013 0.00396 0.00000 0.00397 1.19318 A30 0.08868 -0.00035 0.00044 0.00000 0.00043 0.08911 D1 -0.00029 0.00000 0.00016 0.00000 0.00017 -0.00012 D2 3.14143 0.00000 0.00006 0.00000 0.00006 3.14148 D3 3.13997 0.00003 0.00091 0.00000 0.00092 3.14089 D4 -0.00150 0.00002 0.00081 0.00000 0.00081 -0.00069 D5 -0.00006 0.00000 0.00012 0.00000 0.00012 0.00006 D6 -3.12713 0.00002 -0.00017 0.00000 -0.00017 -3.12730 D7 -3.12410 -0.00002 -0.00204 0.00000 -0.00203 -3.12613 D8 3.07950 -0.00004 -0.00730 0.00000 -0.00729 3.07221 D9 3.05949 0.00005 -0.00532 0.00000 -0.00532 3.05417 D10 -3.14038 -0.00002 -0.00060 0.00000 -0.00060 -3.14098 D11 0.01574 0.00000 -0.00088 0.00000 -0.00088 0.01485 D12 0.01877 -0.00004 -0.00275 0.00000 -0.00275 0.01602 D13 -0.06082 -0.00006 -0.00801 0.00000 -0.00801 -0.06883 D14 -0.08083 0.00003 -0.00604 0.00000 -0.00603 -0.08686 D15 0.00029 -0.00001 -0.00017 0.00000 -0.00018 0.00011 D16 -3.14116 -0.00001 -0.00024 0.00000 -0.00025 -3.14141 D17 -3.14143 0.00000 -0.00007 0.00000 -0.00007 -3.14150 D18 0.00030 0.00000 -0.00014 0.00000 -0.00014 0.00017 D19 0.00004 0.00000 -0.00008 0.00000 -0.00008 -0.00004 D20 3.14152 0.00001 0.00013 0.00000 0.00013 -3.14153 D21 3.14149 0.00000 -0.00001 0.00000 -0.00001 3.14148 D22 -0.00021 0.00001 0.00020 0.00000 0.00020 -0.00001 D23 -0.00041 0.00001 0.00038 0.00000 0.00038 -0.00003 D24 3.14063 0.00002 0.00064 0.00000 0.00065 3.14128 D25 3.14129 0.00000 0.00017 0.00000 0.00018 3.14147 D26 -0.00085 0.00001 0.00044 0.00000 0.00044 -0.00041 D27 0.00042 -0.00001 -0.00039 0.00000 -0.00040 0.00002 D28 3.11291 -0.00004 0.00026 0.00000 0.00026 3.11317 D29 3.10060 0.00003 0.00483 0.00000 0.00484 3.10544 D30 -3.11026 0.00000 0.00292 0.00000 0.00294 -3.10732 D31 -3.10670 -0.00002 0.00138 0.00000 0.00139 -3.10531 D32 -3.14065 -0.00002 -0.00064 0.00000 -0.00065 -3.14130 D33 -0.02816 -0.00005 0.00001 0.00000 0.00001 -0.02815 D34 -0.04046 0.00002 0.00458 0.00000 0.00458 -0.03588 D35 0.03186 -0.00001 0.00267 0.00000 0.00268 0.03454 D36 0.03542 -0.00003 0.00113 0.00000 0.00114 0.03656 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.018684 0.001800 NO RMS Displacement 0.004403 0.001200 NO Predicted change in Energy=-4.271714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503304 -0.014223 -0.437749 2 6 0 0.167669 -0.022320 0.930066 3 6 0 1.206281 -0.002003 1.880263 4 6 0 2.538978 0.025732 1.426731 5 6 0 2.780154 0.032003 0.039184 6 7 0 1.785332 0.012478 -0.885224 7 1 0 0.983888 -0.007682 2.944294 8 1 0 -0.267960 -0.029914 -1.203719 9 1 0 -0.874768 -0.043875 1.234724 10 1 0 3.371259 0.042021 2.124548 11 1 0 3.793880 0.053440 -0.352919 12 1 0 0.980751 0.037365 -3.499193 13 1 0 0.501625 0.042007 -4.069967 14 1 0 3.603869 -0.042673 -2.956140 15 1 0 4.282690 -0.058971 -3.263908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408416 0.000000 3 C 2.422293 1.407836 0.000000 4 C 2.760769 2.423239 1.408027 0.000000 5 C 2.326725 2.760742 2.422354 1.408364 0.000000 6 N 1.358139 2.431733 2.825496 2.431727 1.358155 7 H 3.416023 2.173371 1.087039 2.173112 3.415817 8 H 1.087108 2.177813 3.418349 3.847241 3.292361 9 H 2.167286 1.086258 2.179276 3.419850 3.846236 10 H 3.846257 3.419636 2.179160 1.086235 2.167544 11 H 3.292365 3.847233 3.418456 2.177774 1.087127 12 H 3.098880 4.503665 5.384325 5.166520 3.969634 13 H 3.632654 5.011586 5.991971 5.862146 4.698608 14 H 3.994573 5.187532 5.398229 4.510901 3.107419 15 H 4.719421 5.875727 5.994167 5.004978 3.629919 6 7 8 9 10 6 N 0.000000 7 H 3.912535 0.000000 8 H 2.078278 4.332855 0.000000 9 H 3.401983 2.525578 2.512850 0.000000 10 H 3.402171 2.524676 4.932185 4.339114 0.000000 11 H 2.078291 4.332598 4.150826 4.932176 2.513281 12 H 2.735105 6.443645 2.614001 5.085226 6.110729 13 H 3.433855 7.030996 2.968638 5.481020 6.826918 14 H 2.756595 6.456055 4.249965 6.133640 5.086716 15 H 3.449644 7.030398 4.995361 6.843778 5.465928 11 12 13 14 15 11 H 0.000000 12 H 4.220544 0.000000 13 H 4.965433 0.745229 0.000000 14 H 2.611916 2.679937 3.297226 0.000000 15 H 2.953884 3.311713 3.867348 0.745509 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2078279 3.3547897 2.0408012 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0538105046 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590171385 A.U. after 8 cycles Convg = 0.8593D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138498 -0.000039335 0.000006582 2 6 -0.000145873 0.000006161 -0.000114593 3 6 0.000104502 0.000006515 0.000062533 4 6 -0.000000056 0.000003460 0.000058177 5 6 -0.000088056 0.000049978 -0.000064238 6 7 0.000022644 -0.000038115 0.000059054 7 1 -0.000032728 0.000003124 0.000000954 8 1 -0.000043110 0.000037143 0.000004434 9 1 0.000017008 -0.000007069 0.000024043 10 1 0.000012495 0.000003200 -0.000020639 11 1 0.000013551 -0.000037626 0.000031395 12 1 0.000140333 0.000016140 0.000080349 13 1 -0.000147952 -0.000008605 -0.000113998 14 1 0.000087056 -0.000014531 -0.000064484 15 1 -0.000078311 0.000019561 0.000050433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147952 RMS 0.000063967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000199808 RMS 0.000051939 Search for a local minimum. Step number 23 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 22 21 23 Eigenvalues --- 0.00089 0.00619 0.01301 0.01449 0.01777 Eigenvalues --- 0.01979 0.01991 0.02006 0.02014 0.02066 Eigenvalues --- 0.02135 0.02170 0.02223 0.02251 0.02394 Eigenvalues --- 0.03990 0.05102 0.15644 0.15997 0.16000 Eigenvalues --- 0.16042 0.16179 0.18985 0.20223 0.22010 Eigenvalues --- 0.22947 0.35143 0.35171 0.35250 0.35267 Eigenvalues --- 0.35373 0.40575 0.43688 0.44173 0.46129 Eigenvalues --- 0.51521 0.52688 1.17141 1.588831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.97253104D-07. Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.00120510 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66152 -0.00001 0.00000 -0.00013 -0.00013 2.66139 R2 2.56651 -0.00004 0.00000 0.00025 0.00025 2.56676 R3 2.05434 0.00003 0.00000 -0.00002 -0.00002 2.05432 R4 2.66042 0.00010 0.00000 0.00002 0.00002 2.66044 R5 2.05273 -0.00001 0.00000 0.00001 0.00001 2.05274 R6 2.66079 0.00000 0.00000 -0.00003 -0.00003 2.66075 R7 2.05421 0.00001 0.00000 0.00000 0.00000 2.05421 R8 2.66142 0.00003 0.00000 0.00002 0.00002 2.66145 R9 2.05269 0.00000 0.00000 0.00000 0.00000 2.05268 R10 2.56654 -0.00004 0.00000 -0.00004 -0.00003 2.56651 R11 2.05437 0.00000 0.00000 0.00002 0.00002 2.05439 R12 5.16860 -0.00012 0.00000 0.00472 0.00472 5.17332 R13 6.48905 0.00016 0.00000 0.00201 0.00201 6.49106 R14 5.20921 0.00011 0.00000 -0.00044 -0.00044 5.20877 R15 6.51888 -0.00009 0.00000 -0.00116 -0.00116 6.51773 A1 2.14724 0.00004 0.00000 0.00001 0.00001 2.14724 A2 2.11196 -0.00005 0.00000 0.00031 0.00031 2.11227 A3 2.02399 0.00002 0.00000 -0.00032 -0.00032 2.02368 A4 2.07098 -0.00002 0.00000 0.00002 0.00002 2.07100 A5 2.09577 0.00004 0.00000 -0.00004 -0.00004 2.09573 A6 2.11644 -0.00002 0.00000 0.00002 0.00002 2.11646 A7 2.07276 -0.00002 0.00000 0.00002 0.00002 2.07279 A8 2.10557 -0.00002 0.00000 0.00008 0.00008 2.10565 A9 2.10485 0.00004 0.00000 -0.00011 -0.00011 2.10475 A10 2.07090 -0.00001 0.00000 -0.00002 -0.00002 2.07088 A11 2.11599 0.00003 0.00000 -0.00014 -0.00014 2.11585 A12 2.09630 -0.00002 0.00000 0.00016 0.00016 2.09645 A13 2.14728 0.00003 0.00000 0.00005 0.00005 2.14733 A14 2.11194 -0.00005 0.00000 0.00004 0.00004 2.11199 A15 2.02397 0.00002 0.00000 -0.00009 -0.00009 2.02387 A16 2.05721 -0.00001 0.00000 -0.00008 -0.00008 2.05714 A17 1.60819 0.00009 0.00000 0.00013 0.00014 1.60832 A18 1.52363 -0.00011 0.00000 -0.00114 -0.00114 1.52249 A19 2.62572 0.00001 0.00000 -0.00132 -0.00132 2.62440 A20 2.71446 -0.00002 0.00000 -0.00108 -0.00108 2.71338 A21 2.61761 -0.00008 0.00000 -0.00007 -0.00007 2.61754 A22 2.70209 0.00012 0.00000 0.00121 0.00121 2.70330 A23 1.59920 0.00000 0.00000 0.00144 0.00144 1.60064 A24 1.51011 0.00004 0.00000 0.00124 0.00124 1.51135 A25 0.08456 0.00020 0.00000 0.00128 0.00128 0.08583 A26 1.01956 -0.00008 0.00000 -0.00150 -0.00150 1.01806 A27 1.10867 -0.00011 0.00000 -0.00132 -0.00132 1.10735 A28 1.10407 0.00012 0.00000 -0.00023 -0.00023 1.10384 A29 1.19318 0.00008 0.00000 -0.00004 -0.00004 1.19314 A30 0.08911 -0.00004 0.00000 0.00019 0.00019 0.08931 D1 -0.00012 0.00000 0.00000 0.00045 0.00045 0.00032 D2 3.14148 0.00000 0.00000 0.00045 0.00045 -3.14125 D3 3.14089 0.00001 0.00000 0.00083 0.00083 -3.14147 D4 -0.00069 0.00001 0.00000 0.00083 0.00083 0.00014 D5 0.00006 0.00000 0.00000 -0.00039 -0.00039 -0.00033 D6 -3.12730 0.00001 0.00000 0.00004 0.00004 -3.12725 D7 -3.12613 -0.00001 0.00000 -0.00013 -0.00013 -3.12625 D8 3.07221 -0.00001 0.00000 0.00118 0.00118 3.07338 D9 3.05417 0.00003 0.00000 0.00236 0.00236 3.05653 D10 -3.14098 -0.00001 0.00000 -0.00075 -0.00075 3.14145 D11 0.01485 0.00000 0.00000 -0.00032 -0.00032 0.01453 D12 0.01602 -0.00002 0.00000 -0.00049 -0.00049 0.01553 D13 -0.06883 -0.00002 0.00000 0.00081 0.00081 -0.06802 D14 -0.08686 0.00001 0.00000 0.00199 0.00199 -0.08487 D15 0.00011 0.00000 0.00000 -0.00019 -0.00019 -0.00008 D16 -3.14141 0.00000 0.00000 -0.00010 -0.00010 -3.14151 D17 -3.14150 0.00000 0.00000 -0.00020 -0.00020 3.14149 D18 0.00017 0.00000 0.00000 -0.00010 -0.00010 0.00006 D19 -0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00013 D20 -3.14153 0.00000 0.00000 -0.00024 -0.00024 3.14141 D21 3.14148 0.00000 0.00000 -0.00018 -0.00018 3.14130 D22 -0.00001 0.00000 0.00000 -0.00033 -0.00033 -0.00035 D23 -0.00003 0.00000 0.00000 0.00015 0.00015 0.00012 D24 3.14128 0.00001 0.00000 0.00074 0.00074 -3.14117 D25 3.14147 0.00000 0.00000 0.00030 0.00030 -3.14141 D26 -0.00041 0.00001 0.00000 0.00089 0.00089 0.00048 D27 0.00002 0.00000 0.00000 0.00008 0.00008 0.00010 D28 3.11317 -0.00002 0.00000 -0.00077 -0.00077 3.11240 D29 3.10544 0.00001 0.00000 -0.00062 -0.00062 3.10481 D30 -3.10732 0.00000 0.00000 -0.00061 -0.00061 -3.10793 D31 -3.10531 -0.00001 0.00000 -0.00097 -0.00097 -3.10628 D32 -3.14130 -0.00001 0.00000 -0.00048 -0.00048 3.14141 D33 -0.02815 -0.00002 0.00000 -0.00133 -0.00133 -0.02948 D34 -0.03588 0.00000 0.00000 -0.00118 -0.00118 -0.03706 D35 0.03454 0.00000 0.00000 -0.00117 -0.00117 0.03338 D36 0.03656 -0.00002 0.00000 -0.00153 -0.00153 0.03503 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004367 0.001800 NO RMS Displacement 0.001205 0.001200 NO Predicted change in Energy=-3.986175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.503959 -0.014292 -0.437699 2 6 0 0.167824 -0.022257 0.929922 3 6 0 1.206066 -0.001793 1.880533 4 6 0 2.538941 0.025716 1.427562 5 6 0 2.780680 0.031514 0.040098 6 7 0 1.786285 0.011913 -0.884742 7 1 0 0.983339 -0.007274 2.944496 8 1 0 -0.266784 -0.029321 -1.204191 9 1 0 -0.874742 -0.043831 1.234147 10 1 0 3.370827 0.042331 2.125839 11 1 0 3.794571 0.052077 -0.351652 12 1 0 0.982300 0.037254 -3.501504 13 1 0 0.499741 0.041439 -4.069488 14 1 0 3.602618 -0.042613 -2.957301 15 1 0 4.281328 -0.057478 -3.265031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408346 0.000000 3 C 2.422253 1.407845 0.000000 4 C 2.760788 2.423250 1.408011 0.000000 5 C 2.326767 2.760741 2.422337 1.408377 0.000000 6 N 1.358269 2.431788 2.825525 2.431755 1.358136 7 H 3.416006 2.173430 1.087040 2.173034 3.415767 8 H 1.087098 2.177929 3.418416 3.847239 3.292262 9 H 2.167201 1.086261 2.179299 3.419865 3.846237 10 H 3.846279 3.419593 2.179062 1.086232 2.167649 11 H 3.292406 3.847240 3.418466 2.177821 1.087137 12 H 3.101349 4.506046 5.386828 5.169038 3.972046 13 H 3.632219 5.010821 5.991954 5.863117 4.700158 14 H 3.993856 5.187362 5.399052 4.512550 3.108936 15 H 4.718494 5.875353 5.994761 5.006322 3.630942 6 7 8 9 10 6 N 0.000000 7 H 3.912564 0.000000 8 H 2.078182 4.333002 0.000000 9 H 3.402039 2.525687 2.513030 0.000000 10 H 3.402248 2.524432 4.932185 4.339054 0.000000 11 H 2.078223 4.332568 4.150669 4.932185 2.513487 12 H 2.737604 6.446154 2.615777 5.087394 6.113270 13 H 3.434920 7.030805 2.966899 5.479509 6.828266 14 H 2.756363 6.457018 4.248039 6.133107 5.089131 15 H 3.449032 7.031179 4.993312 6.843088 5.468130 11 12 13 14 15 11 H 0.000000 12 H 4.222635 0.000000 13 H 4.967728 0.745310 0.000000 14 H 2.614425 2.677424 3.297252 0.000000 15 H 2.955792 3.308848 3.867471 0.745363 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2081458 3.3540074 2.0405495 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0479064815 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590171997 A.U. after 8 cycles Convg = 0.4682D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000254592 -0.000015161 -0.000092189 2 6 -0.000173256 0.000007889 -0.000089398 3 6 0.000113043 -0.000006709 0.000068221 4 6 -0.000014006 0.000026737 0.000062789 5 6 -0.000060894 -0.000008477 -0.000077731 6 7 -0.000062516 -0.000013806 0.000107390 7 1 -0.000044639 0.000005425 -0.000002431 8 1 -0.000068107 0.000005907 0.000023902 9 1 0.000019500 0.000004453 0.000028696 10 1 0.000024652 -0.000008634 -0.000033324 11 1 0.000013402 -0.000010035 0.000041346 12 1 0.000083137 0.000013846 0.000045618 13 1 -0.000098172 -0.000007007 -0.000073386 14 1 -0.000004226 -0.000007906 -0.000011296 15 1 0.000017491 0.000013477 0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254592 RMS 0.000066104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127820 RMS 0.000039369 Search for a local minimum. Step number 24 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 22 21 23 24 Trust test= 1.54D+00 RLast= 8.30D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00084 0.00437 0.01096 0.01324 0.01795 Eigenvalues --- 0.01981 0.01992 0.02004 0.02046 0.02074 Eigenvalues --- 0.02152 0.02184 0.02239 0.02260 0.02392 Eigenvalues --- 0.03874 0.04939 0.15775 0.15986 0.16000 Eigenvalues --- 0.16023 0.16260 0.19785 0.19925 0.22029 Eigenvalues --- 0.22939 0.35141 0.35172 0.35250 0.35267 Eigenvalues --- 0.35358 0.40602 0.43565 0.44158 0.45760 Eigenvalues --- 0.51767 0.56040 1.18080 1.427491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.90082751D-07. Quartic linear search produced a step of 1.12237. Iteration 1 RMS(Cart)= 0.00262900 RMS(Int)= 0.00000683 Iteration 2 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66139 0.00002 -0.00015 0.00007 -0.00008 2.66131 R2 2.56676 -0.00012 0.00028 -0.00024 0.00003 2.56679 R3 2.05432 0.00003 -0.00002 0.00006 0.00003 2.05435 R4 2.66044 0.00009 0.00002 0.00013 0.00015 2.66059 R5 2.05274 -0.00001 0.00001 -0.00003 -0.00002 2.05271 R6 2.66075 0.00000 -0.00003 0.00000 -0.00004 2.66072 R7 2.05421 0.00001 0.00000 0.00001 0.00001 2.05422 R8 2.66145 0.00003 0.00003 0.00004 0.00007 2.66152 R9 2.05268 0.00000 -0.00001 0.00000 -0.00001 2.05267 R10 2.56651 -0.00003 -0.00004 -0.00004 -0.00008 2.56643 R11 2.05439 0.00000 0.00002 0.00000 0.00002 2.05441 R12 5.17332 -0.00007 0.00530 0.00461 0.00991 5.18323 R13 6.49106 0.00010 0.00226 0.00286 0.00512 6.49617 R14 5.20877 0.00001 -0.00049 -0.00197 -0.00246 5.20631 R15 6.51773 0.00001 -0.00130 -0.00047 -0.00176 6.51596 A1 2.14724 0.00004 0.00001 0.00007 0.00008 2.14732 A2 2.11227 -0.00009 0.00035 -0.00038 -0.00003 2.11224 A3 2.02368 0.00005 -0.00036 0.00031 -0.00005 2.02363 A4 2.07100 -0.00003 0.00002 -0.00005 -0.00003 2.07097 A5 2.09573 0.00005 -0.00004 0.00019 0.00015 2.09587 A6 2.11646 -0.00002 0.00002 -0.00014 -0.00012 2.11634 A7 2.07279 -0.00002 0.00003 -0.00004 -0.00002 2.07277 A8 2.10565 -0.00003 0.00009 -0.00018 -0.00008 2.10557 A9 2.10475 0.00006 -0.00012 0.00022 0.00010 2.10485 A10 2.07088 -0.00001 -0.00002 -0.00002 -0.00004 2.07084 A11 2.11585 0.00005 -0.00015 0.00022 0.00007 2.11592 A12 2.09645 -0.00004 0.00018 -0.00020 -0.00003 2.09643 A13 2.14733 0.00002 0.00006 0.00004 0.00009 2.14742 A14 2.11199 -0.00006 0.00005 -0.00020 -0.00015 2.11183 A15 2.02387 0.00003 -0.00011 0.00017 0.00006 2.02393 A16 2.05714 0.00000 -0.00009 0.00000 -0.00009 2.05705 A17 1.60832 0.00005 0.00015 -0.00032 -0.00017 1.60815 A18 1.52249 -0.00008 -0.00128 -0.00115 -0.00244 1.52006 A19 2.62440 -0.00002 -0.00148 -0.00139 -0.00287 2.62153 A20 2.71338 0.00000 -0.00121 -0.00185 -0.00307 2.71032 A21 2.61754 -0.00005 -0.00008 0.00031 0.00023 2.61777 A22 2.70330 0.00008 0.00136 0.00115 0.00251 2.70581 A23 1.60064 0.00002 0.00162 0.00144 0.00305 1.60369 A24 1.51135 0.00000 0.00139 0.00191 0.00330 1.51465 A25 0.08583 0.00013 0.00143 0.00083 0.00226 0.08809 A26 1.01806 -0.00007 -0.00169 -0.00112 -0.00280 1.01526 A27 1.10735 -0.00004 -0.00148 -0.00160 -0.00307 1.10428 A28 1.10384 0.00006 -0.00026 -0.00030 -0.00056 1.10328 A29 1.19314 0.00008 -0.00005 -0.00078 -0.00083 1.19231 A30 0.08931 0.00002 0.00022 -0.00048 -0.00026 0.08905 D1 0.00032 0.00000 0.00050 -0.00022 0.00028 0.00060 D2 -3.14125 0.00000 0.00051 -0.00020 0.00031 -3.14095 D3 -3.14147 0.00000 0.00093 -0.00008 0.00085 -3.14063 D4 0.00014 0.00000 0.00093 -0.00006 0.00088 0.00102 D5 -0.00033 0.00001 -0.00043 0.00028 -0.00015 -0.00048 D6 -3.12725 0.00001 0.00005 0.00073 0.00077 -3.12648 D7 -3.12625 0.00000 -0.00014 0.00042 0.00027 -3.12598 D8 3.07338 0.00000 0.00132 0.00189 0.00321 3.07660 D9 3.05653 0.00002 0.00265 0.00253 0.00517 3.06170 D10 3.14145 0.00000 -0.00084 0.00015 -0.00069 3.14076 D11 0.01453 0.00000 -0.00036 0.00059 0.00023 0.01476 D12 0.01553 -0.00001 -0.00055 0.00028 -0.00027 0.01526 D13 -0.06802 -0.00001 0.00091 0.00176 0.00267 -0.06535 D14 -0.08487 0.00001 0.00224 0.00239 0.00463 -0.08024 D15 -0.00008 0.00000 -0.00022 0.00014 -0.00008 -0.00016 D16 -3.14151 0.00000 -0.00011 0.00002 -0.00009 3.14158 D17 3.14149 0.00000 -0.00022 0.00011 -0.00011 3.14138 D18 0.00006 0.00000 -0.00012 0.00000 -0.00012 -0.00006 D19 -0.00013 0.00000 -0.00010 -0.00012 -0.00022 -0.00035 D20 3.14141 0.00000 -0.00027 0.00017 -0.00011 3.14130 D21 3.14130 0.00000 -0.00020 -0.00001 -0.00021 3.14110 D22 -0.00035 0.00001 -0.00038 0.00029 -0.00009 -0.00044 D23 0.00012 0.00000 0.00017 0.00020 0.00036 0.00048 D24 -3.14117 0.00000 0.00083 0.00001 0.00084 -3.14034 D25 -3.14141 0.00000 0.00034 -0.00009 0.00025 -3.14117 D26 0.00048 0.00000 0.00100 -0.00028 0.00072 0.00120 D27 0.00010 -0.00001 0.00009 -0.00027 -0.00017 -0.00007 D28 3.11240 -0.00001 -0.00086 -0.00117 -0.00203 3.11037 D29 3.10481 0.00001 -0.00070 -0.00067 -0.00138 3.10344 D30 -3.10793 0.00000 -0.00068 -0.00098 -0.00167 -3.10960 D31 -3.10628 -0.00001 -0.00109 -0.00106 -0.00217 -3.10844 D32 3.14141 0.00000 -0.00053 -0.00010 -0.00063 3.14078 D33 -0.02948 -0.00001 -0.00149 -0.00100 -0.00249 -0.03196 D34 -0.03706 0.00001 -0.00133 -0.00050 -0.00183 -0.03889 D35 0.03338 0.00000 -0.00131 -0.00081 -0.00212 0.03125 D36 0.03503 -0.00001 -0.00172 -0.00089 -0.00262 0.03241 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008489 0.001800 NO RMS Displacement 0.002631 0.001200 NO Predicted change in Energy=-5.467290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505768 -0.014732 -0.437785 2 6 0 0.168204 -0.021937 0.929445 3 6 0 1.205537 -0.001255 1.881162 4 6 0 2.538856 0.025607 1.429527 5 6 0 2.781950 0.030291 0.042259 6 7 0 1.788558 0.010622 -0.883598 7 1 0 0.981628 -0.006070 2.944888 8 1 0 -0.264224 -0.029165 -1.205069 9 1 0 -0.874631 -0.043131 1.232734 10 1 0 3.370083 0.042459 2.128574 11 1 0 3.796311 0.049548 -0.348371 12 1 0 0.985113 0.037404 -3.505996 13 1 0 0.496343 0.040239 -4.068968 14 1 0 3.599887 -0.041902 -2.958852 15 1 0 4.277570 -0.054593 -3.268961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408304 0.000000 3 C 2.422266 1.407924 0.000000 4 C 2.760784 2.423290 1.407990 0.000000 5 C 2.326687 2.760706 2.422321 1.408413 0.000000 6 N 1.358287 2.431817 2.825589 2.431813 1.358096 7 H 3.415991 2.173458 1.087047 2.173082 3.415807 8 H 1.087116 2.177888 3.418449 3.847252 3.292193 9 H 2.167243 1.086250 2.179291 3.419846 3.846194 10 H 3.846267 3.419662 2.179079 1.086227 2.167662 11 H 3.292386 3.847218 3.418408 2.177771 1.087148 12 H 3.105867 4.510433 5.391804 5.174325 3.977284 13 H 3.631611 5.009558 5.992389 5.865621 4.703859 14 H 3.991251 5.186106 5.400027 4.515330 3.111414 15 H 4.716316 5.874910 5.996999 5.010523 3.634317 6 7 8 9 10 6 N 0.000000 7 H 3.912636 0.000000 8 H 2.078182 4.332993 0.000000 9 H 3.402107 2.525578 2.513101 0.000000 10 H 3.402266 2.524568 4.932189 4.339062 0.000000 11 H 2.078233 4.332562 4.150671 4.932159 2.513360 12 H 2.742848 6.451032 2.619072 5.091237 6.118536 13 H 3.437627 7.030777 2.963983 5.476729 6.831392 14 H 2.755059 6.458383 4.243497 6.131126 5.093312 15 H 3.448099 7.034025 4.988806 6.841825 5.474152 11 12 13 14 15 11 H 0.000000 12 H 4.227716 0.000000 13 H 4.973200 0.745548 0.000000 14 H 2.619457 2.672583 3.297134 0.000000 15 H 2.961807 3.302260 3.866094 0.745374 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2092140 3.3522134 2.0400256 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0372466789 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590172694 A.U. after 8 cycles Convg = 0.6174D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000223337 0.000031863 -0.000145172 2 6 -0.000111131 0.000000034 -0.000023934 3 6 0.000065952 -0.000003242 0.000039392 4 6 -0.000023291 0.000018545 0.000041343 5 6 -0.000012742 -0.000045993 -0.000051081 6 7 -0.000085128 -0.000011844 0.000115093 7 1 -0.000035887 0.000006845 -0.000005499 8 1 -0.000055451 -0.000026113 0.000029279 9 1 0.000009627 0.000012368 0.000017430 10 1 0.000024876 -0.000013706 -0.000029408 11 1 0.000007671 0.000020462 0.000031519 12 1 -0.000063374 0.000007192 -0.000067727 13 1 0.000035374 -0.000002323 0.000050702 14 1 0.000002955 -0.000002751 -0.000001043 15 1 0.000017212 0.000008664 -0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223337 RMS 0.000056068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127848 RMS 0.000027834 Search for a local minimum. Step number 25 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 22 21 23 24 25 Trust test= 1.27D+00 RLast= 1.77D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00081 0.00326 0.01154 0.01320 0.01786 Eigenvalues --- 0.01990 0.01996 0.02003 0.02034 0.02082 Eigenvalues --- 0.02149 0.02211 0.02228 0.02255 0.02472 Eigenvalues --- 0.03808 0.05032 0.15449 0.15818 0.16000 Eigenvalues --- 0.16003 0.16175 0.18297 0.20081 0.22036 Eigenvalues --- 0.22635 0.35141 0.35172 0.35251 0.35266 Eigenvalues --- 0.35291 0.40607 0.43477 0.44023 0.44496 Eigenvalues --- 0.51547 0.53164 0.97739 1.405771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.48972327D-07. Quartic linear search produced a step of 0.36927. Iteration 1 RMS(Cart)= 0.00138155 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66131 0.00004 -0.00003 0.00009 0.00006 2.66137 R2 2.56679 -0.00013 0.00001 -0.00025 -0.00024 2.56655 R3 2.05435 0.00002 0.00001 0.00005 0.00006 2.05441 R4 2.66059 0.00005 0.00006 0.00010 0.00015 2.66075 R5 2.05271 -0.00001 -0.00001 -0.00002 -0.00002 2.05269 R6 2.66072 0.00000 -0.00001 0.00002 0.00000 2.66072 R7 2.05422 0.00000 0.00001 0.00001 0.00001 2.05423 R8 2.66152 0.00001 0.00003 0.00003 0.00005 2.66157 R9 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 R10 2.56643 -0.00001 -0.00003 -0.00002 -0.00005 2.56638 R11 2.05441 0.00000 0.00001 -0.00001 0.00000 2.05441 R12 5.18323 0.00008 0.00366 0.00302 0.00668 5.18992 R13 6.49617 -0.00006 0.00189 0.00214 0.00403 6.50021 R14 5.20631 0.00000 -0.00091 0.00116 0.00025 5.20656 R15 6.51596 0.00001 -0.00065 0.00078 0.00013 6.51609 A1 2.14732 0.00002 0.00003 0.00005 0.00008 2.14740 A2 2.11224 -0.00007 -0.00001 -0.00038 -0.00039 2.11185 A3 2.02363 0.00005 -0.00002 0.00033 0.00031 2.02394 A4 2.07097 -0.00002 -0.00001 -0.00005 -0.00006 2.07091 A5 2.09587 0.00003 0.00005 0.00015 0.00020 2.09608 A6 2.11634 -0.00001 -0.00004 -0.00010 -0.00015 2.11620 A7 2.07277 -0.00002 -0.00001 -0.00003 -0.00004 2.07273 A8 2.10557 -0.00002 -0.00003 -0.00017 -0.00020 2.10537 A9 2.10485 0.00004 0.00004 0.00020 0.00024 2.10509 A10 2.07084 -0.00001 -0.00002 -0.00001 -0.00002 2.07081 A11 2.11592 0.00005 0.00002 0.00023 0.00025 2.11617 A12 2.09643 -0.00004 -0.00001 -0.00022 -0.00023 2.09620 A13 2.14742 0.00001 0.00003 0.00000 0.00004 2.14746 A14 2.11183 -0.00004 -0.00006 -0.00016 -0.00022 2.11162 A15 2.02393 0.00003 0.00002 0.00016 0.00018 2.02411 A16 2.05705 0.00001 -0.00003 0.00004 0.00000 2.05706 A17 1.60815 -0.00005 -0.00006 -0.00027 -0.00034 1.60781 A18 1.52006 0.00000 -0.00090 -0.00047 -0.00137 1.51869 A19 2.62153 -0.00002 -0.00106 -0.00043 -0.00149 2.62004 A20 2.71032 0.00000 -0.00113 -0.00027 -0.00140 2.70891 A21 2.61777 0.00004 0.00009 0.00024 0.00032 2.61809 A22 2.70581 -0.00001 0.00093 0.00043 0.00136 2.70716 A23 1.60369 0.00000 0.00113 0.00040 0.00153 1.60522 A24 1.51465 -0.00001 0.00122 0.00025 0.00147 1.51612 A25 0.08809 -0.00005 0.00083 0.00020 0.00103 0.08912 A26 1.01526 0.00004 -0.00104 -0.00016 -0.00120 1.01406 A27 1.10428 0.00005 -0.00114 -0.00002 -0.00115 1.10313 A28 1.10328 -0.00001 -0.00021 0.00003 -0.00018 1.10310 A29 1.19231 0.00000 -0.00031 0.00018 -0.00013 1.19218 A30 0.08905 0.00001 -0.00010 0.00015 0.00006 0.08910 D1 0.00060 0.00000 0.00010 -0.00016 -0.00006 0.00054 D2 -3.14095 -0.00001 0.00011 -0.00030 -0.00018 -3.14113 D3 -3.14063 0.00000 0.00031 -0.00018 0.00013 -3.14050 D4 0.00102 -0.00001 0.00032 -0.00031 0.00001 0.00103 D5 -0.00048 0.00001 -0.00006 0.00026 0.00020 -0.00028 D6 -3.12648 0.00001 0.00029 0.00037 0.00066 -3.12582 D7 -3.12598 0.00000 0.00010 0.00028 0.00038 -3.12560 D8 3.07660 0.00000 0.00119 0.00059 0.00177 3.07837 D9 3.06170 0.00001 0.00191 0.00094 0.00284 3.06454 D10 3.14076 0.00001 -0.00026 0.00027 0.00002 3.14078 D11 0.01476 0.00001 0.00009 0.00039 0.00048 0.01524 D12 0.01526 0.00001 -0.00010 0.00030 0.00020 0.01546 D13 -0.06535 0.00000 0.00099 0.00061 0.00159 -0.06376 D14 -0.08024 0.00001 0.00171 0.00095 0.00266 -0.07759 D15 -0.00016 0.00000 -0.00003 -0.00009 -0.00011 -0.00027 D16 3.14158 0.00000 -0.00003 -0.00009 -0.00012 3.14146 D17 3.14138 0.00000 -0.00004 0.00005 0.00001 3.14139 D18 -0.00006 0.00000 -0.00005 0.00005 0.00000 -0.00006 D19 -0.00035 0.00000 -0.00008 0.00023 0.00015 -0.00020 D20 3.14130 0.00000 -0.00004 0.00022 0.00018 3.14149 D21 3.14110 0.00000 -0.00008 0.00023 0.00015 3.14125 D22 -0.00044 0.00001 -0.00003 0.00023 0.00019 -0.00025 D23 0.00048 0.00000 0.00013 -0.00014 -0.00001 0.00048 D24 -3.14034 -0.00001 0.00031 -0.00043 -0.00012 -3.14046 D25 -3.14117 0.00000 0.00009 -0.00013 -0.00004 -3.14121 D26 0.00120 -0.00001 0.00027 -0.00043 -0.00016 0.00104 D27 -0.00007 0.00000 -0.00006 -0.00010 -0.00016 -0.00024 D28 3.11037 -0.00001 -0.00075 -0.00035 -0.00110 3.10926 D29 3.10344 0.00000 -0.00051 -0.00019 -0.00070 3.10274 D30 -3.10960 0.00000 -0.00062 -0.00024 -0.00086 -3.11047 D31 -3.10844 -0.00001 -0.00080 -0.00037 -0.00117 -3.10962 D32 3.14078 0.00000 -0.00023 0.00018 -0.00005 3.14073 D33 -0.03196 0.00000 -0.00092 -0.00007 -0.00099 -0.03295 D34 -0.03889 0.00001 -0.00068 0.00009 -0.00059 -0.03948 D35 0.03125 0.00001 -0.00078 0.00003 -0.00075 0.03050 D36 0.03241 0.00000 -0.00097 -0.00009 -0.00106 0.03135 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005328 0.001800 NO RMS Displacement 0.001382 0.001200 NO Predicted change in Energy=-2.380024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.506802 -0.015099 -0.437800 2 6 0 0.168387 -0.021721 0.929257 3 6 0 1.205252 -0.000887 1.881600 4 6 0 2.538815 0.025396 1.430646 5 6 0 2.782601 0.029551 0.043469 6 7 0 1.789717 0.009898 -0.882891 7 1 0 0.980533 -0.005145 2.945165 8 1 0 -0.263043 -0.029551 -1.205276 9 1 0 -0.874568 -0.042478 1.232121 10 1 0 3.369860 0.042172 2.129909 11 1 0 3.797245 0.048470 -0.346445 12 1 0 0.985736 0.037590 -3.508816 13 1 0 0.494035 0.039678 -4.069154 14 1 0 3.599052 -0.041562 -2.960088 15 1 0 4.276528 -0.052927 -3.270710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408338 0.000000 3 C 2.422324 1.408006 0.000000 4 C 2.760763 2.423333 1.407992 0.000000 5 C 2.326558 2.760682 2.422330 1.408442 0.000000 6 N 1.358160 2.431788 2.825619 2.431839 1.358068 7 H 3.415988 2.173416 1.087054 2.173233 3.415917 8 H 1.087147 2.177711 3.418408 3.847273 3.292234 9 H 2.167388 1.086237 2.179267 3.419825 3.846162 10 H 3.846234 3.419807 2.179229 1.086226 2.167548 11 H 3.292324 3.847201 3.418340 2.177666 1.087149 12 H 3.108583 4.513100 5.395021 5.177884 3.980894 13 H 3.631790 5.009385 5.993243 5.867635 4.706518 14 H 3.990569 5.186219 5.401284 4.517425 3.113359 15 H 4.715680 5.875161 5.998478 5.012836 3.636262 6 7 8 9 10 6 N 0.000000 7 H 3.912673 0.000000 8 H 2.078295 4.332809 0.000000 9 H 3.402121 2.525334 2.512973 0.000000 10 H 3.402185 2.525027 4.932199 4.339166 0.000000 11 H 2.078324 4.332601 4.150857 4.932137 2.512972 12 H 2.746385 6.454124 2.621117 5.093489 6.122033 13 H 3.439761 7.031313 2.963066 5.475705 6.833650 14 H 2.755193 6.459874 4.242085 6.130896 5.095843 15 H 3.448167 7.035833 4.987411 6.841738 5.477022 11 12 13 14 15 11 H 0.000000 12 H 4.231464 0.000000 13 H 4.976931 0.745489 0.000000 14 H 2.622693 2.671476 3.298145 0.000000 15 H 2.965016 3.300636 3.866955 0.745378 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2092671 3.3510507 2.0395903 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0290547781 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590173023 A.U. after 8 cycles Convg = 0.3331D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059938 0.000044574 -0.000090380 2 6 -0.000010080 0.000008842 0.000020266 3 6 0.000006112 -0.000009036 -0.000000005 4 6 -0.000020488 0.000013232 0.000011329 5 6 0.000007172 -0.000037088 -0.000003604 6 7 -0.000016038 -0.000023956 0.000062099 7 1 -0.000011503 0.000003506 -0.000004054 8 1 -0.000012959 -0.000029438 0.000012414 9 1 -0.000001693 0.000008849 0.000000065 10 1 0.000008882 -0.000008402 -0.000009180 11 1 0.000000695 0.000018835 0.000008196 12 1 -0.000054167 0.000003017 -0.000030828 13 1 0.000021819 0.000000730 0.000020288 14 1 0.000006353 0.000000582 0.000007492 15 1 0.000015960 0.000005753 -0.000004096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090380 RMS 0.000025201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052268 RMS 0.000015705 Search for a local minimum. Step number 26 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 22 21 23 24 25 26 Trust test= 1.38D+00 RLast= 1.03D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00077 0.00253 0.01231 0.01310 0.01812 Eigenvalues --- 0.01881 0.01993 0.02004 0.02022 0.02075 Eigenvalues --- 0.02143 0.02198 0.02236 0.02249 0.02486 Eigenvalues --- 0.03799 0.05316 0.13173 0.15832 0.16000 Eigenvalues --- 0.16003 0.16086 0.18944 0.20301 0.22020 Eigenvalues --- 0.22900 0.35144 0.35171 0.35250 0.35270 Eigenvalues --- 0.35352 0.40584 0.43791 0.44237 0.44752 Eigenvalues --- 0.50622 0.52197 0.84354 1.433711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.34052396D-07. Quartic linear search produced a step of 0.72740. Iteration 1 RMS(Cart)= 0.00130586 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000179 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 (Linear) (Quad) (Total) R1 2.66137 0.00002 0.00005 0.00005 0.00010 2.66147 R2 2.56655 -0.00005 -0.00017 -0.00007 -0.00025 2.56631 R3 2.05441 0.00000 0.00004 -0.00001 0.00004 2.05445 R4 2.66075 0.00000 0.00011 -0.00004 0.00008 2.66082 R5 2.05269 0.00000 -0.00002 0.00001 -0.00001 2.05268 R6 2.66072 0.00000 0.00000 0.00001 0.00001 2.66073 R7 2.05423 0.00000 0.00001 0.00000 0.00000 2.05424 R8 2.66157 0.00000 0.00004 -0.00001 0.00003 2.66160 R9 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 R10 2.56638 0.00000 -0.00004 0.00001 -0.00003 2.56635 R11 2.05441 0.00000 0.00000 0.00000 0.00000 2.05441 R12 5.18992 0.00005 0.00486 0.00104 0.00590 5.19582 R13 6.50021 -0.00003 0.00293 0.00169 0.00463 6.50483 R14 5.20656 0.00000 0.00019 0.00001 0.00019 5.20675 R15 6.51609 0.00001 0.00009 -0.00016 -0.00007 6.51602 A1 2.14740 0.00000 0.00006 -0.00003 0.00002 2.14742 A2 2.11185 -0.00002 -0.00028 -0.00005 -0.00033 2.11152 A3 2.02394 0.00002 0.00023 0.00008 0.00031 2.02425 A4 2.07091 0.00000 -0.00004 0.00000 -0.00004 2.07088 A5 2.09608 0.00000 0.00015 -0.00002 0.00012 2.09620 A6 2.11620 0.00000 -0.00011 0.00002 -0.00009 2.11611 A7 2.07273 -0.00001 -0.00003 0.00000 -0.00003 2.07271 A8 2.10537 -0.00001 -0.00015 -0.00001 -0.00016 2.10521 A9 2.10509 0.00001 0.00017 0.00001 0.00018 2.10527 A10 2.07081 0.00000 -0.00002 0.00001 -0.00001 2.07080 A11 2.11617 0.00002 0.00018 0.00003 0.00021 2.11638 A12 2.09620 -0.00002 -0.00016 -0.00004 -0.00020 2.09600 A13 2.14746 0.00000 0.00003 -0.00004 -0.00001 2.14745 A14 2.11162 0.00000 -0.00016 0.00003 -0.00013 2.11149 A15 2.02411 0.00001 0.00013 0.00001 0.00014 2.02425 A16 2.05706 0.00001 0.00000 0.00005 0.00006 2.05711 A17 1.60781 -0.00005 -0.00025 -0.00053 -0.00078 1.60703 A18 1.51869 0.00000 -0.00100 -0.00021 -0.00121 1.51748 A19 2.62004 -0.00001 -0.00109 -0.00057 -0.00166 2.61838 A20 2.70891 -0.00001 -0.00102 -0.00046 -0.00148 2.70743 A21 2.61809 0.00004 0.00023 0.00047 0.00071 2.61880 A22 2.70716 -0.00001 0.00099 0.00015 0.00114 2.70830 A23 1.60522 0.00000 0.00111 0.00053 0.00164 1.60687 A24 1.51612 0.00000 0.00107 0.00043 0.00149 1.51762 A25 0.08912 -0.00005 0.00075 -0.00032 0.00043 0.08955 A26 1.01406 0.00005 -0.00087 -0.00006 -0.00093 1.01313 A27 1.10313 0.00005 -0.00084 0.00005 -0.00079 1.10234 A28 1.10310 0.00000 -0.00013 -0.00038 -0.00051 1.10259 A29 1.19218 0.00000 -0.00009 -0.00027 -0.00037 1.19181 A30 0.08910 0.00000 0.00004 0.00011 0.00015 0.08925 D1 0.00054 0.00000 -0.00005 -0.00024 -0.00028 0.00025 D2 -3.14113 0.00000 -0.00013 -0.00015 -0.00028 -3.14141 D3 -3.14050 -0.00001 0.00009 -0.00045 -0.00036 -3.14085 D4 0.00103 -0.00001 0.00001 -0.00036 -0.00036 0.00067 D5 -0.00028 0.00000 0.00015 0.00009 0.00024 -0.00005 D6 -3.12582 0.00000 0.00048 0.00024 0.00072 -3.12510 D7 -3.12560 0.00000 0.00028 0.00025 0.00052 -3.12508 D8 3.07837 0.00000 0.00129 0.00069 0.00197 3.08034 D9 3.06454 0.00001 0.00207 0.00080 0.00287 3.06741 D10 3.14078 0.00001 0.00001 0.00029 0.00030 3.14108 D11 0.01524 0.00001 0.00035 0.00044 0.00079 0.01602 D12 0.01546 0.00001 0.00014 0.00045 0.00059 0.01605 D13 -0.06376 0.00001 0.00116 0.00089 0.00204 -0.06172 D14 -0.07759 0.00001 0.00193 0.00100 0.00294 -0.07465 D15 -0.00027 0.00000 -0.00008 0.00022 0.00014 -0.00013 D16 3.14146 0.00000 -0.00009 0.00007 -0.00002 3.14144 D17 3.14139 0.00000 0.00001 0.00013 0.00014 3.14153 D18 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D19 -0.00020 0.00000 0.00011 -0.00007 0.00003 -0.00017 D20 3.14149 0.00000 0.00013 0.00000 0.00013 -3.14157 D21 3.14125 0.00000 0.00011 0.00008 0.00019 3.14144 D22 -0.00025 0.00000 0.00014 0.00015 0.00029 0.00004 D23 0.00048 0.00000 0.00000 -0.00008 -0.00008 0.00039 D24 -3.14046 -0.00001 -0.00009 -0.00033 -0.00042 -3.14088 D25 -3.14121 0.00000 -0.00003 -0.00015 -0.00018 -3.14139 D26 0.00104 -0.00001 -0.00012 -0.00040 -0.00052 0.00052 D27 -0.00024 0.00000 -0.00012 0.00007 -0.00005 -0.00028 D28 3.10926 0.00000 -0.00080 -0.00025 -0.00105 3.10821 D29 3.10274 0.00000 -0.00051 -0.00031 -0.00082 3.10191 D30 -3.11047 0.00000 -0.00063 -0.00019 -0.00082 -3.11129 D31 -3.10962 0.00000 -0.00085 -0.00020 -0.00105 -3.11067 D32 3.14073 0.00001 -0.00004 0.00031 0.00028 3.14101 D33 -0.03295 0.00000 -0.00072 -0.00001 -0.00073 -0.03368 D34 -0.03948 0.00000 -0.00043 -0.00007 -0.00050 -0.03998 D35 0.03050 0.00001 -0.00055 0.00005 -0.00050 0.03000 D36 0.03135 0.00000 -0.00077 0.00005 -0.00073 0.03062 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003936 0.001800 NO RMS Displacement 0.001306 0.001200 NO Predicted change in Energy=-1.351900D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507887 -0.015467 -0.437855 2 6 0 0.168611 -0.021391 0.929046 3 6 0 1.204962 -0.000584 1.882010 4 6 0 2.538789 0.025145 1.431785 5 6 0 2.783331 0.028836 0.044725 6 7 0 1.790947 0.009148 -0.882150 7 1 0 0.979456 -0.004299 2.945413 8 1 0 -0.261751 -0.030260 -1.205558 9 1 0 -0.874495 -0.041600 1.231400 10 1 0 3.369603 0.041762 2.131328 11 1 0 3.798234 0.047715 -0.344512 12 1 0 0.985542 0.037649 -3.510898 13 1 0 0.492375 0.039307 -4.069878 14 1 0 3.598031 -0.041151 -2.961469 15 1 0 4.275429 -0.051426 -3.272397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408389 0.000000 3 C 2.422376 1.408047 0.000000 4 C 2.760754 2.423356 1.407999 0.000000 5 C 2.326476 2.760671 2.422340 1.408457 0.000000 6 N 1.358031 2.431735 2.825608 2.431835 1.358054 7 H 3.415992 2.173361 1.087056 2.173351 3.415999 8 H 1.087166 2.177573 3.418363 3.847294 3.292298 9 H 2.167504 1.086231 2.179247 3.419812 3.846148 10 H 3.846218 3.419916 2.179364 1.086227 2.167439 11 H 3.292277 3.847192 3.418303 2.177600 1.087148 12 H 3.110398 4.514860 5.397506 5.181009 3.984292 13 H 3.632469 5.009765 5.994526 5.869949 4.709410 14 H 3.989772 5.186272 5.402566 4.519631 3.115419 15 H 4.714902 5.875285 5.999856 5.015088 3.638145 6 7 8 9 10 6 N 0.000000 7 H 3.912664 0.000000 8 H 2.078392 4.332647 0.000000 9 H 3.402095 2.525147 2.512837 0.000000 10 H 3.402098 2.525403 4.932214 4.339262 0.000000 11 H 2.078400 4.332646 4.151019 4.932127 2.512676 12 H 2.749510 6.456450 2.622012 5.094646 6.125233 13 H 3.442209 7.032315 2.962748 5.475256 6.836183 14 H 2.755295 6.461388 4.240432 6.130550 5.098591 15 H 3.448130 7.037529 4.985808 6.841492 5.479913 11 12 13 14 15 11 H 0.000000 12 H 4.235250 0.000000 13 H 4.980675 0.745436 0.000000 14 H 2.626108 2.670802 3.298507 0.000000 15 H 2.968174 3.299723 3.867261 0.745419 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2093415 3.3499441 2.0391798 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0218042448 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590173202 A.U. after 8 cycles Convg = 0.2395D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077226 0.000039286 -0.000011861 2 6 0.000054759 0.000004246 0.000031471 3 6 -0.000030945 0.000005212 -0.000023062 4 6 -0.000010113 -0.000003134 -0.000010046 5 6 0.000007347 -0.000007272 0.000029752 6 7 0.000054303 -0.000035176 -0.000001207 7 1 0.000007703 -0.000001574 -0.000001205 8 1 0.000020167 -0.000017268 -0.000005467 9 1 -0.000007814 0.000002737 -0.000010999 10 1 -0.000006620 -0.000000748 0.000008419 11 1 -0.000003668 0.000004212 -0.000009131 12 1 -0.000038115 0.000000274 -0.000003080 13 1 0.000005329 0.000002597 -0.000002604 14 1 0.000034033 0.000002600 0.000006031 15 1 -0.000009140 0.000004008 0.000002989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077226 RMS 0.000022408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056679 RMS 0.000013972 Search for a local minimum. Step number 27 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 22 21 23 24 25 26 27 Trust test= 1.32D+00 RLast= 1.03D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00074 0.00198 0.01237 0.01319 0.01606 Eigenvalues --- 0.01854 0.01994 0.02006 0.02026 0.02067 Eigenvalues --- 0.02140 0.02184 0.02225 0.02246 0.02431 Eigenvalues --- 0.03774 0.05118 0.12421 0.15833 0.16000 Eigenvalues --- 0.16010 0.16064 0.19922 0.20775 0.22033 Eigenvalues --- 0.23407 0.35143 0.35172 0.35251 0.35270 Eigenvalues --- 0.35400 0.40600 0.43757 0.44226 0.46231 Eigenvalues --- 0.51679 0.53620 0.81796 1.424511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.56958352D-08. Quartic linear search produced a step of 0.44643. Iteration 1 RMS(Cart)= 0.00066230 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66147 0.00000 0.00004 0.00001 0.00006 2.66153 R2 2.56631 0.00003 -0.00011 0.00000 -0.00011 2.56620 R3 2.05445 -0.00001 0.00002 -0.00001 0.00001 2.05445 R4 2.66082 -0.00003 0.00003 -0.00003 0.00000 2.66082 R5 2.05268 0.00000 -0.00001 0.00001 0.00000 2.05268 R6 2.66073 -0.00001 0.00001 0.00001 0.00001 2.66075 R7 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R8 2.66160 -0.00001 0.00001 -0.00001 0.00000 2.66160 R9 2.05267 0.00000 0.00000 0.00000 0.00000 2.05267 R10 2.56635 0.00001 -0.00001 0.00001 0.00000 2.56635 R11 2.05441 0.00000 0.00000 0.00000 0.00000 2.05441 R12 5.19582 0.00001 0.00264 0.00084 0.00348 5.19930 R13 6.50483 0.00000 0.00207 0.00111 0.00317 6.50801 R14 5.20675 0.00002 0.00009 0.00125 0.00134 5.20809 R15 6.51602 -0.00001 -0.00003 0.00090 0.00087 6.51689 A1 2.14742 -0.00001 0.00001 -0.00002 -0.00001 2.14741 A2 2.11152 0.00002 -0.00015 0.00004 -0.00011 2.11141 A3 2.02425 -0.00001 0.00014 -0.00001 0.00012 2.02437 A4 2.07088 0.00001 -0.00002 0.00001 -0.00001 2.07087 A5 2.09620 -0.00002 0.00006 -0.00004 0.00002 2.09622 A6 2.11611 0.00001 -0.00004 0.00003 -0.00001 2.11610 A7 2.07271 0.00001 -0.00001 0.00001 0.00000 2.07271 A8 2.10521 0.00001 -0.00007 0.00002 -0.00005 2.10517 A9 2.10527 -0.00001 0.00008 -0.00003 0.00005 2.10531 A10 2.07080 0.00000 0.00000 0.00000 0.00000 2.07080 A11 2.11638 -0.00001 0.00010 -0.00002 0.00007 2.11645 A12 2.09600 0.00001 -0.00009 0.00002 -0.00007 2.09593 A13 2.14745 -0.00001 0.00000 -0.00002 -0.00003 2.14742 A14 2.11149 0.00002 -0.00006 0.00004 -0.00001 2.11147 A15 2.02425 -0.00001 0.00006 -0.00002 0.00004 2.02429 A16 2.05711 0.00000 0.00003 0.00003 0.00005 2.05716 A17 1.60703 -0.00004 -0.00035 -0.00018 -0.00053 1.60650 A18 1.51748 0.00000 -0.00054 -0.00004 -0.00058 1.51690 A19 2.61838 0.00002 -0.00074 0.00015 -0.00059 2.61779 A20 2.70743 -0.00001 -0.00066 0.00024 -0.00042 2.70701 A21 2.61880 0.00004 0.00032 0.00015 0.00047 2.61927 A22 2.70830 0.00000 0.00051 0.00002 0.00053 2.70883 A23 1.60687 -0.00002 0.00073 -0.00017 0.00056 1.60743 A24 1.51762 0.00001 0.00067 -0.00027 0.00040 1.51802 A25 0.08955 -0.00004 0.00019 -0.00013 0.00006 0.08960 A26 1.01313 0.00006 -0.00041 0.00032 -0.00009 1.01304 A27 1.10234 0.00003 -0.00035 0.00042 0.00006 1.10240 A28 1.10259 0.00002 -0.00023 0.00019 -0.00004 1.10255 A29 1.19181 -0.00001 -0.00016 0.00028 0.00012 1.19193 A30 0.08925 -0.00003 0.00007 0.00009 0.00016 0.08941 D1 0.00025 0.00000 -0.00013 -0.00001 -0.00013 0.00012 D2 -3.14141 0.00000 -0.00013 -0.00005 -0.00018 -3.14159 D3 -3.14085 0.00000 -0.00016 -0.00013 -0.00029 -3.14114 D4 0.00067 0.00000 -0.00016 -0.00018 -0.00034 0.00033 D5 -0.00005 0.00000 0.00011 0.00002 0.00012 0.00008 D6 -3.12510 0.00000 0.00032 0.00001 0.00033 -3.12478 D7 -3.12508 0.00000 0.00023 0.00004 0.00028 -3.12480 D8 3.08034 0.00000 0.00088 0.00007 0.00096 3.08130 D9 3.06741 0.00001 0.00128 0.00011 0.00138 3.06879 D10 3.14108 0.00000 0.00014 0.00014 0.00027 3.14135 D11 0.01602 0.00000 0.00035 0.00013 0.00048 0.01650 D12 0.01605 0.00000 0.00026 0.00017 0.00043 0.01648 D13 -0.06172 0.00001 0.00091 0.00019 0.00111 -0.06061 D14 -0.07465 0.00001 0.00131 0.00023 0.00154 -0.07311 D15 -0.00013 0.00000 0.00006 -0.00007 -0.00001 -0.00014 D16 3.14144 0.00000 -0.00001 0.00004 0.00003 3.14147 D17 3.14153 0.00000 0.00006 -0.00002 0.00004 3.14157 D18 -0.00008 0.00000 -0.00001 0.00008 0.00008 0.00000 D19 -0.00017 0.00000 0.00002 0.00013 0.00015 -0.00002 D20 -3.14157 0.00000 0.00006 0.00007 0.00013 -3.14144 D21 3.14144 0.00000 0.00008 0.00002 0.00011 3.14155 D22 0.00004 0.00000 0.00013 -0.00004 0.00009 0.00013 D23 0.00039 0.00000 -0.00004 -0.00012 -0.00016 0.00023 D24 -3.14088 0.00000 -0.00019 -0.00021 -0.00040 -3.14128 D25 -3.14139 0.00000 -0.00008 -0.00006 -0.00014 -3.14153 D26 0.00052 0.00000 -0.00023 -0.00015 -0.00038 0.00014 D27 -0.00028 0.00000 -0.00002 0.00005 0.00003 -0.00026 D28 3.10821 0.00000 -0.00047 0.00006 -0.00041 3.10780 D29 3.10191 0.00000 -0.00037 -0.00002 -0.00038 3.10153 D30 -3.11129 0.00000 -0.00037 0.00001 -0.00036 -3.11165 D31 -3.11067 0.00000 -0.00047 0.00000 -0.00048 -3.11114 D32 3.14101 0.00000 0.00012 0.00013 0.00026 3.14126 D33 -0.03368 0.00000 -0.00033 0.00014 -0.00018 -0.03387 D34 -0.03998 0.00000 -0.00022 0.00007 -0.00016 -0.04014 D35 0.03000 0.00000 -0.00022 0.00010 -0.00013 0.02987 D36 0.03062 0.00000 -0.00033 0.00008 -0.00025 0.03037 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002310 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-6.149861D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508305 -0.015632 -0.437802 2 6 0 0.168697 -0.021199 0.929047 3 6 0 1.204834 -0.000396 1.882244 4 6 0 2.538775 0.024961 1.432312 5 6 0 2.783628 0.028481 0.045306 6 7 0 1.791425 0.008784 -0.881764 7 1 0 0.979038 -0.003870 2.945586 8 1 0 -0.261236 -0.030708 -1.205602 9 1 0 -0.874480 -0.041091 1.231178 10 1 0 3.369488 0.041445 2.131981 11 1 0 3.798619 0.047448 -0.343691 12 1 0 0.984747 0.037596 -3.512042 13 1 0 0.491153 0.039191 -4.070609 14 1 0 3.598213 -0.040958 -2.962289 15 1 0 4.275748 -0.050669 -3.272867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408419 0.000000 3 C 2.422395 1.408048 0.000000 4 C 2.760758 2.423361 1.408006 0.000000 5 C 2.326463 2.760676 2.422347 1.408457 0.000000 6 N 1.357974 2.431703 2.825581 2.431819 1.358055 7 H 3.415998 2.173334 1.087056 2.173386 3.416023 8 H 1.087170 2.177536 3.418344 3.847305 3.292335 9 H 2.167542 1.086231 2.179241 3.419815 3.846152 10 H 3.846220 3.419947 2.179414 1.086228 2.167398 11 H 3.292264 3.847195 3.418303 2.177590 1.087146 12 H 3.111396 4.515825 5.398908 5.182838 3.986324 13 H 3.633261 5.010408 5.995612 5.871550 4.711296 14 H 3.990138 5.186952 5.403647 4.520981 3.116729 15 H 4.715129 5.875783 6.000684 5.016125 3.639088 6 7 8 9 10 6 N 0.000000 7 H 3.912638 0.000000 8 H 2.078424 4.332593 0.000000 9 H 3.402067 2.525096 2.512782 0.000000 10 H 3.402059 2.525520 4.932223 4.339300 0.000000 11 H 2.078424 4.332668 4.151075 4.932130 2.512597 12 H 2.751350 6.457764 2.622366 5.095200 6.127153 13 H 3.443888 7.033269 2.962978 5.475431 6.837905 14 H 2.756001 6.462541 4.240448 6.131081 5.100068 15 H 3.448590 7.038440 4.985801 6.841883 5.481074 11 12 13 14 15 11 H 0.000000 12 H 4.237502 0.000000 13 H 4.982902 0.745409 0.000000 14 H 2.627743 2.671817 3.299791 0.000000 15 H 2.969402 3.300861 3.868802 0.745391 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2088677 3.3493270 2.0388726 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0161604214 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590173297 A.U. after 7 cycles Convg = 0.9580D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123606 0.000024335 0.000030976 2 6 0.000067241 0.000010430 0.000021822 3 6 -0.000035857 -0.000001203 -0.000025739 4 6 -0.000004220 -0.000002251 -0.000014913 5 6 -0.000001987 0.000010714 0.000038464 6 7 0.000086019 -0.000037233 -0.000035329 7 1 0.000013313 -0.000001858 0.000000314 8 1 0.000030164 -0.000005892 -0.000013006 9 1 -0.000008208 -0.000001463 -0.000012749 10 1 -0.000012685 0.000003899 0.000014539 11 1 -0.000004010 -0.000008846 -0.000013881 12 1 -0.000026925 -0.000000397 0.000010054 13 1 -0.000003681 0.000002937 -0.000012633 14 1 0.000016602 0.000004184 0.000019821 15 1 0.000007839 0.000002644 -0.000007739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123606 RMS 0.000029735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059385 RMS 0.000014769 Search for a local minimum. Step number 28 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 22 21 23 24 25 26 27 28 Trust test= 1.56D+00 RLast= 5.96D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00061 0.00152 0.01226 0.01292 0.01425 Eigenvalues --- 0.01869 0.01995 0.02008 0.02043 0.02063 Eigenvalues --- 0.02137 0.02171 0.02216 0.02245 0.02421 Eigenvalues --- 0.03814 0.04664 0.11713 0.15828 0.16000 Eigenvalues --- 0.16013 0.16060 0.19924 0.21197 0.22099 Eigenvalues --- 0.23426 0.35143 0.35173 0.35251 0.35271 Eigenvalues --- 0.35360 0.40632 0.43762 0.44186 0.45896 Eigenvalues --- 0.51816 0.60550 0.74515 1.408081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.13992344D-07. Quartic linear search produced a step of 1.25107. Iteration 1 RMS(Cart)= 0.00112965 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66153 -0.00002 0.00007 0.00000 0.00007 2.66159 R2 2.56620 0.00006 -0.00013 0.00002 -0.00011 2.56608 R3 2.05445 -0.00001 0.00001 -0.00001 0.00000 2.05445 R4 2.66082 -0.00003 0.00000 -0.00002 -0.00002 2.66080 R5 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R6 2.66075 -0.00001 0.00002 0.00000 0.00001 2.66076 R7 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R8 2.66160 -0.00001 0.00000 0.00000 0.00000 2.66160 R9 2.05267 0.00000 0.00000 0.00000 0.00000 2.05268 R10 2.56635 0.00000 0.00000 0.00000 0.00001 2.56636 R11 2.05441 0.00000 0.00000 0.00000 0.00000 2.05440 R12 5.19930 0.00000 0.00435 0.00120 0.00555 5.20485 R13 6.50801 0.00001 0.00397 0.00160 0.00557 6.51358 R14 5.20809 0.00000 0.00167 0.00026 0.00193 5.21002 R15 6.51689 0.00001 0.00109 0.00093 0.00202 6.51891 A1 2.14741 -0.00002 -0.00002 -0.00002 -0.00003 2.14738 A2 2.11141 0.00004 -0.00014 0.00004 -0.00010 2.11131 A3 2.02437 -0.00002 0.00015 -0.00003 0.00013 2.02450 A4 2.07087 0.00001 -0.00001 0.00001 0.00000 2.07086 A5 2.09622 -0.00002 0.00002 -0.00002 0.00000 2.09622 A6 2.11610 0.00001 -0.00001 0.00001 0.00000 2.11610 A7 2.07271 0.00001 0.00000 0.00000 0.00000 2.07271 A8 2.10517 0.00001 -0.00006 0.00002 -0.00004 2.10513 A9 2.10531 -0.00002 0.00006 -0.00002 0.00004 2.10535 A10 2.07080 0.00001 0.00000 0.00000 0.00000 2.07080 A11 2.11645 -0.00002 0.00009 -0.00002 0.00007 2.11652 A12 2.09593 0.00001 -0.00009 0.00002 -0.00007 2.09586 A13 2.14742 -0.00001 -0.00003 -0.00001 -0.00004 2.14739 A14 2.11147 0.00002 -0.00002 0.00002 0.00001 2.11148 A15 2.02429 -0.00001 0.00005 -0.00002 0.00003 2.02432 A16 2.05716 0.00000 0.00006 0.00001 0.00007 2.05723 A17 1.60650 -0.00003 -0.00066 -0.00037 -0.00103 1.60548 A18 1.51690 -0.00001 -0.00073 -0.00020 -0.00093 1.51597 A19 2.61779 0.00002 -0.00074 -0.00003 -0.00077 2.61702 A20 2.70701 -0.00001 -0.00052 -0.00024 -0.00076 2.70625 A21 2.61927 0.00003 0.00059 0.00036 0.00095 2.62022 A22 2.70883 0.00001 0.00066 0.00019 0.00085 2.70968 A23 1.60743 -0.00001 0.00070 0.00004 0.00074 1.60817 A24 1.51802 0.00001 0.00050 0.00025 0.00076 1.51878 A25 0.08960 -0.00003 0.00007 -0.00017 -0.00010 0.08951 A26 1.01304 0.00005 -0.00011 0.00032 0.00021 1.01324 A27 1.10240 0.00002 0.00008 0.00010 0.00018 1.10259 A28 1.10255 0.00002 -0.00004 0.00015 0.00011 1.10266 A29 1.19193 0.00000 0.00015 -0.00007 0.00008 1.19201 A30 0.08941 -0.00002 0.00020 -0.00022 -0.00002 0.08939 D1 0.00012 0.00000 -0.00017 -0.00010 -0.00027 -0.00015 D2 -3.14159 0.00000 -0.00023 -0.00001 -0.00024 3.14136 D3 -3.14114 0.00000 -0.00037 -0.00016 -0.00053 3.14151 D4 0.00033 0.00000 -0.00042 -0.00007 -0.00050 -0.00017 D5 0.00008 0.00000 0.00015 0.00000 0.00015 0.00023 D6 -3.12478 0.00000 0.00041 0.00013 0.00054 -3.12423 D7 -3.12480 0.00000 0.00035 0.00008 0.00042 -3.12438 D8 3.08130 0.00000 0.00119 0.00048 0.00168 3.08297 D9 3.06879 0.00000 0.00173 0.00086 0.00259 3.07139 D10 3.14135 0.00000 0.00034 0.00006 0.00040 -3.14143 D11 0.01650 0.00000 0.00060 0.00019 0.00079 0.01729 D12 0.01648 0.00000 0.00054 0.00014 0.00067 0.01715 D13 -0.06061 0.00001 0.00138 0.00054 0.00193 -0.05868 D14 -0.07311 0.00001 0.00192 0.00092 0.00284 -0.07027 D15 -0.00014 0.00000 -0.00001 0.00016 0.00015 0.00001 D16 3.14147 0.00000 0.00004 0.00003 0.00007 3.14154 D17 3.14157 0.00000 0.00005 0.00007 0.00012 -3.14149 D18 0.00000 0.00000 0.00010 -0.00006 0.00004 0.00004 D19 -0.00002 0.00000 0.00018 -0.00013 0.00006 0.00003 D20 -3.14144 0.00000 0.00016 -0.00009 0.00007 -3.14137 D21 3.14155 0.00000 0.00014 0.00000 0.00014 -3.14150 D22 0.00013 0.00000 0.00011 0.00004 0.00015 0.00028 D23 0.00023 0.00000 -0.00020 0.00003 -0.00018 0.00005 D24 -3.14128 0.00000 -0.00050 -0.00002 -0.00052 3.14138 D25 -3.14153 0.00000 -0.00018 -0.00002 -0.00019 3.14146 D26 0.00014 0.00000 -0.00048 -0.00006 -0.00054 -0.00040 D27 -0.00026 0.00000 0.00003 0.00004 0.00008 -0.00018 D28 3.10780 0.00000 -0.00051 -0.00025 -0.00076 3.10704 D29 3.10153 0.00000 -0.00048 -0.00016 -0.00064 3.10089 D30 -3.11165 0.00000 -0.00045 -0.00020 -0.00065 -3.11229 D31 -3.11114 0.00000 -0.00059 -0.00031 -0.00090 -3.11205 D32 3.14126 0.00000 0.00032 0.00008 0.00040 -3.14152 D33 -0.03387 0.00000 -0.00023 -0.00021 -0.00043 -0.03430 D34 -0.04014 0.00000 -0.00020 -0.00012 -0.00032 -0.04045 D35 0.02987 0.00000 -0.00016 -0.00016 -0.00032 0.02956 D36 0.03037 0.00000 -0.00031 -0.00027 -0.00058 0.02980 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003745 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-9.959156D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.508975 -0.015873 -0.437708 2 6 0 0.168838 -0.020816 0.929050 3 6 0 1.204618 -0.000139 1.882622 4 6 0 2.538743 0.024665 1.433184 5 6 0 2.784119 0.027846 0.046271 6 7 0 1.792224 0.008128 -0.881132 7 1 0 0.978382 -0.003211 2.945870 8 1 0 -0.260348 -0.031371 -1.205718 9 1 0 -0.874463 -0.040173 1.230791 10 1 0 3.369246 0.040970 2.133109 11 1 0 3.799250 0.046870 -0.342353 12 1 0 0.983049 0.037475 -3.513711 13 1 0 0.489171 0.038883 -4.072024 14 1 0 3.598837 -0.040649 -2.963185 15 1 0 4.276310 -0.049222 -3.274076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408454 0.000000 3 C 2.422416 1.408037 0.000000 4 C 2.760768 2.423359 1.408012 0.000000 5 C 2.326462 2.760681 2.422352 1.408456 0.000000 6 N 1.357913 2.431661 2.825542 2.431795 1.358058 7 H 3.416007 2.173301 1.087055 2.173412 3.416040 8 H 1.087170 2.177509 3.418325 3.847318 3.292379 9 H 2.167575 1.086232 2.179235 3.419816 3.846159 10 H 3.846229 3.419969 2.179460 1.086230 2.167358 11 H 3.292255 3.847199 3.418309 2.177591 1.087144 12 H 3.112778 4.517130 5.401011 5.185761 3.989664 13 H 3.634782 5.011678 5.997599 5.874374 4.714580 14 H 3.990726 5.187945 5.405161 4.522845 3.118538 15 H 4.715815 5.876938 6.002436 5.018257 3.641055 6 7 8 9 10 6 N 0.000000 7 H 3.912597 0.000000 8 H 2.078453 4.332543 0.000000 9 H 3.402024 2.525054 2.512726 0.000000 10 H 3.402018 2.525621 4.932236 4.339335 0.000000 11 H 2.078446 4.332691 4.151128 4.932135 2.512538 12 H 2.754287 6.459711 2.622520 5.095751 6.130296 13 H 3.446837 7.035051 2.963515 5.475910 6.840944 14 H 2.757023 6.464141 4.240529 6.131871 5.102116 15 H 3.449660 7.040326 4.985950 6.842834 5.483480 11 12 13 14 15 11 H 0.000000 12 H 4.241296 0.000000 13 H 4.986696 0.745407 0.000000 14 H 2.629941 2.674234 3.302404 0.000000 15 H 2.971838 3.303106 3.871293 0.745451 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2079911 3.3482985 2.0383464 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0064817900 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590173439 A.U. after 8 cycles Convg = 0.3013D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165241 0.000003389 0.000083814 2 6 0.000069877 0.000006586 0.000002530 3 6 -0.000036378 0.000007327 -0.000023534 4 6 0.000006128 -0.000009185 -0.000019418 5 6 -0.000015908 0.000039265 0.000046110 6 7 0.000119677 -0.000040271 -0.000078725 7 1 0.000017904 -0.000003949 0.000002208 8 1 0.000037793 0.000012505 -0.000021169 9 1 -0.000007493 -0.000006953 -0.000013003 10 1 -0.000018881 0.000009147 0.000020273 11 1 -0.000003836 -0.000027045 -0.000017141 12 1 -0.000025188 -0.000001809 0.000006794 13 1 -0.000000132 0.000003705 -0.000004666 14 1 0.000053953 0.000006465 0.000006391 15 1 -0.000032275 0.000000821 0.000009537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165241 RMS 0.000041406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094211 RMS 0.000021147 Search for a local minimum. Step number 29 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 22 21 23 24 25 26 27 28 29 Trust test= 1.42D+00 RLast= 1.02D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00056 0.00115 0.01201 0.01240 0.01456 Eigenvalues --- 0.01813 0.01993 0.02008 0.02050 0.02059 Eigenvalues --- 0.02131 0.02154 0.02212 0.02248 0.02419 Eigenvalues --- 0.03762 0.04157 0.11364 0.15820 0.16000 Eigenvalues --- 0.16005 0.16058 0.18930 0.21002 0.22144 Eigenvalues --- 0.22634 0.35143 0.35174 0.35251 0.35268 Eigenvalues --- 0.35286 0.40637 0.43464 0.44087 0.44887 Eigenvalues --- 0.51882 0.56710 0.78876 1.447301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.59389301D-07. Quartic linear search produced a step of 0.72052. Iteration 1 RMS(Cart)= 0.00122471 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66159 -0.00003 0.00005 -0.00002 0.00003 2.66162 R2 2.56608 0.00009 -0.00008 0.00007 -0.00001 2.56607 R3 2.05445 -0.00001 0.00000 -0.00002 -0.00002 2.05444 R4 2.66080 -0.00003 -0.00001 -0.00004 -0.00006 2.66075 R5 2.05268 0.00000 0.00000 0.00001 0.00001 2.05269 R6 2.66076 -0.00001 0.00001 0.00000 0.00001 2.66077 R7 2.05424 0.00000 0.00000 0.00000 0.00000 2.05423 R8 2.66160 0.00000 0.00000 -0.00001 -0.00001 2.66158 R9 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R10 2.56636 0.00000 0.00000 0.00002 0.00002 2.56638 R11 2.05440 0.00000 0.00000 0.00000 0.00000 2.05440 R12 5.20485 0.00000 0.00400 0.00165 0.00565 5.21050 R13 6.51358 0.00000 0.00402 0.00172 0.00574 6.51932 R14 5.21002 0.00003 0.00139 0.00195 0.00334 5.21336 R15 6.51891 -0.00003 0.00146 0.00195 0.00341 6.52232 A1 2.14738 -0.00001 -0.00002 -0.00002 -0.00004 2.14733 A2 2.11131 0.00005 -0.00007 0.00012 0.00005 2.11135 A3 2.02450 -0.00003 0.00009 -0.00010 0.00000 2.02450 A4 2.07086 0.00001 0.00000 0.00001 0.00001 2.07088 A5 2.09622 -0.00002 0.00000 -0.00006 -0.00006 2.09616 A6 2.11610 0.00001 0.00000 0.00004 0.00004 2.11615 A7 2.07271 0.00001 0.00000 0.00001 0.00002 2.07272 A8 2.10513 0.00002 -0.00003 0.00006 0.00003 2.10516 A9 2.10535 -0.00003 0.00003 -0.00007 -0.00004 2.10530 A10 2.07080 0.00001 0.00000 0.00000 0.00001 2.07081 A11 2.11652 -0.00003 0.00005 -0.00007 -0.00003 2.11649 A12 2.09586 0.00002 -0.00005 0.00007 0.00002 2.09588 A13 2.14739 0.00000 -0.00003 -0.00001 -0.00004 2.14735 A14 2.11148 0.00002 0.00000 0.00006 0.00006 2.11154 A15 2.02432 -0.00002 0.00002 -0.00005 -0.00002 2.02430 A16 2.05723 -0.00001 0.00005 0.00000 0.00005 2.05728 A17 1.60548 -0.00002 -0.00074 -0.00020 -0.00094 1.60454 A18 1.51597 0.00000 -0.00067 -0.00014 -0.00081 1.51516 A19 2.61702 0.00004 -0.00056 0.00057 0.00001 2.61703 A20 2.70625 -0.00002 -0.00055 0.00041 -0.00014 2.70611 A21 2.62022 0.00003 0.00068 0.00020 0.00088 2.62110 A22 2.70968 0.00001 0.00061 0.00014 0.00076 2.71043 A23 1.60817 -0.00003 0.00053 -0.00056 -0.00003 1.60814 A24 1.51878 0.00003 0.00055 -0.00039 0.00015 1.51893 A25 0.08951 -0.00002 -0.00007 -0.00006 -0.00013 0.08938 A26 1.01324 0.00006 0.00015 0.00075 0.00090 1.01414 A27 1.10259 0.00000 0.00013 0.00058 0.00071 1.10330 A28 1.10266 0.00004 0.00008 0.00070 0.00078 1.10344 A29 1.19201 -0.00002 0.00006 0.00053 0.00059 1.19261 A30 0.08939 -0.00006 -0.00001 -0.00017 -0.00018 0.08921 D1 -0.00015 0.00000 -0.00019 0.00007 -0.00012 -0.00027 D2 3.14136 0.00001 -0.00017 0.00004 -0.00013 3.14123 D3 3.14151 0.00001 -0.00038 0.00001 -0.00037 3.14114 D4 -0.00017 0.00001 -0.00036 -0.00002 -0.00038 -0.00054 D5 0.00023 0.00000 0.00011 -0.00005 0.00006 0.00029 D6 -3.12423 -0.00001 0.00039 -0.00012 0.00027 -3.12396 D7 -3.12438 0.00000 0.00030 0.00001 0.00031 -3.12407 D8 3.08297 0.00001 0.00121 0.00026 0.00147 3.08444 D9 3.07139 0.00000 0.00187 0.00035 0.00222 3.07361 D10 -3.14143 0.00000 0.00029 0.00000 0.00029 -3.14113 D11 0.01729 -0.00001 0.00057 -0.00006 0.00051 0.01780 D12 0.01715 0.00000 0.00048 0.00006 0.00055 0.01770 D13 -0.05868 0.00001 0.00139 0.00032 0.00170 -0.05698 D14 -0.07027 0.00000 0.00205 0.00041 0.00246 -0.06782 D15 0.00001 0.00000 0.00011 -0.00007 0.00004 0.00005 D16 3.14154 0.00000 0.00005 0.00003 0.00008 -3.14157 D17 -3.14149 0.00000 0.00009 -0.00004 0.00004 -3.14145 D18 0.00004 0.00000 0.00003 0.00005 0.00008 0.00012 D19 0.00003 0.00000 0.00004 0.00006 0.00010 0.00013 D20 -3.14137 0.00000 0.00005 0.00001 0.00006 -3.14131 D21 -3.14150 0.00000 0.00010 -0.00004 0.00006 -3.14144 D22 0.00028 0.00000 0.00011 -0.00009 0.00002 0.00030 D23 0.00005 0.00000 -0.00013 -0.00005 -0.00017 -0.00012 D24 3.14138 0.00001 -0.00038 -0.00001 -0.00039 3.14099 D25 3.14146 0.00000 -0.00014 0.00001 -0.00013 3.14133 D26 -0.00040 0.00001 -0.00039 0.00004 -0.00034 -0.00074 D27 -0.00018 0.00000 0.00005 0.00004 0.00009 -0.00009 D28 3.10704 0.00000 -0.00055 0.00015 -0.00039 3.10664 D29 3.10089 0.00000 -0.00046 -0.00011 -0.00057 3.10031 D30 -3.11229 -0.00001 -0.00047 -0.00015 -0.00061 -3.11290 D31 -3.11205 0.00000 -0.00065 -0.00015 -0.00081 -3.11286 D32 -3.14152 0.00000 0.00029 0.00001 0.00030 -3.14122 D33 -0.03430 0.00000 -0.00031 0.00012 -0.00019 -0.03449 D34 -0.04045 -0.00001 -0.00023 -0.00014 -0.00037 -0.04082 D35 0.02956 -0.00001 -0.00023 -0.00018 -0.00041 0.02915 D36 0.02980 -0.00001 -0.00042 -0.00019 -0.00060 0.02919 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004902 0.001800 NO RMS Displacement 0.001225 0.001200 NO Predicted change in Energy=-1.095311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509293 -0.016012 -0.437492 2 6 0 0.168895 -0.020468 0.929219 3 6 0 1.204469 0.000111 1.882973 4 6 0 2.538703 0.024381 1.433814 5 6 0 2.784383 0.027273 0.046962 6 7 0 1.792644 0.007567 -0.880624 7 1 0 0.978052 -0.002667 2.946182 8 1 0 -0.259843 -0.031799 -1.205671 9 1 0 -0.874491 -0.039380 1.230712 10 1 0 3.369044 0.040537 2.133938 11 1 0 3.799573 0.046244 -0.341505 12 1 0 0.980723 0.037048 -3.515487 13 1 0 0.486577 0.038703 -4.073562 14 1 0 3.600839 -0.040247 -2.963669 15 1 0 4.278090 -0.047907 -3.274801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408471 0.000000 3 C 2.422414 1.408007 0.000000 4 C 2.760783 2.423349 1.408017 0.000000 5 C 2.326500 2.760694 2.422354 1.408448 0.000000 6 N 1.357907 2.431641 2.825504 2.431772 1.358069 7 H 3.416015 2.173291 1.087053 2.173388 3.416021 8 H 1.087160 2.177544 3.418325 3.847323 3.292399 9 H 2.167558 1.086236 2.179238 3.419826 3.846175 10 H 3.846248 3.419945 2.179450 1.086232 2.167365 11 H 3.292269 3.847209 3.418332 2.177620 1.087142 12 H 3.114340 4.518604 5.403221 5.188742 3.993035 13 H 3.636552 5.013206 5.999764 5.877297 4.717919 14 H 3.992469 5.189721 5.406861 4.524397 3.120105 15 H 4.717539 5.878777 6.004339 5.020135 3.642928 6 7 8 9 10 6 N 0.000000 7 H 3.912558 0.000000 8 H 2.078439 4.332564 0.000000 9 H 3.401992 2.525094 2.512729 0.000000 10 H 3.402015 2.525559 4.932245 4.339331 0.000000 11 H 2.078440 4.332696 4.151113 4.932147 2.512609 12 H 2.757279 6.461791 2.622784 5.096476 6.133522 13 H 3.449874 7.037049 2.964273 5.476670 6.844098 14 H 2.758791 6.465814 4.242110 6.133629 5.103513 15 H 3.451464 7.042224 4.987424 6.844619 5.485312 11 12 13 14 15 11 H 0.000000 12 H 4.245016 0.000000 13 H 4.990416 0.745407 0.000000 14 H 2.631106 2.678709 3.307072 0.000000 15 H 2.973562 3.307231 3.875706 0.745340 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2063895 3.3473510 2.0377400 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9949139880 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590173595 A.U. after 8 cycles Convg = 0.3304D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147493 -0.000018022 0.000104260 2 6 0.000044146 0.000009539 -0.000022786 3 6 -0.000019567 0.000003096 -0.000011013 4 6 0.000011191 -0.000006280 -0.000013751 5 6 -0.000032240 0.000054970 0.000039130 6 7 0.000125627 -0.000037691 -0.000099525 7 1 0.000014148 -0.000003045 0.000003004 8 1 0.000031192 0.000026342 -0.000021893 9 1 -0.000003858 -0.000010230 -0.000008291 10 1 -0.000018464 0.000011873 0.000018446 11 1 -0.000001614 -0.000039833 -0.000013142 12 1 -0.000022492 -0.000001350 0.000003621 13 1 0.000004272 0.000003002 0.000003846 14 1 -0.000020525 0.000009363 0.000038475 15 1 0.000035676 -0.000001734 -0.000020383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147493 RMS 0.000041755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095695 RMS 0.000017914 Search for a local minimum. Step number 30 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 22 21 23 24 25 26 27 28 29 30 Trust test= 1.43D+00 RLast= 1.06D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00044 0.00120 0.01057 0.01255 0.01513 Eigenvalues --- 0.01806 0.01990 0.02008 0.02047 0.02057 Eigenvalues --- 0.02116 0.02146 0.02212 0.02252 0.02420 Eigenvalues --- 0.03785 0.03826 0.11103 0.15775 0.15941 Eigenvalues --- 0.16000 0.16057 0.16939 0.20908 0.22090 Eigenvalues --- 0.22509 0.35146 0.35173 0.35242 0.35253 Eigenvalues --- 0.35277 0.40619 0.42762 0.44146 0.44661 Eigenvalues --- 0.51817 0.54234 0.77019 1.474801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.92283277D-07. Quartic linear search produced a step of 0.76027. Iteration 1 RMS(Cart)= 0.00156065 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66162 -0.00004 0.00002 -0.00003 -0.00001 2.66162 R2 2.56607 0.00010 -0.00001 0.00007 0.00006 2.56614 R3 2.05444 -0.00001 -0.00001 -0.00002 -0.00003 2.05440 R4 2.66075 -0.00001 -0.00004 -0.00003 -0.00007 2.66068 R5 2.05269 0.00000 0.00001 0.00000 0.00001 2.05270 R6 2.66077 -0.00001 0.00001 -0.00002 -0.00001 2.66075 R7 2.05423 0.00000 0.00000 0.00000 -0.00001 2.05423 R8 2.66158 0.00000 -0.00001 0.00000 -0.00001 2.66157 R9 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R10 2.56638 -0.00001 0.00002 0.00001 0.00002 2.56640 R11 2.05440 0.00000 0.00000 0.00001 0.00000 2.05440 R12 5.21050 0.00000 0.00430 0.00215 0.00645 5.21695 R13 6.51932 0.00000 0.00436 0.00260 0.00697 6.52628 R14 5.21336 -0.00004 0.00254 -0.00103 0.00151 5.21487 R15 6.52232 0.00004 0.00259 0.00121 0.00380 6.52612 A1 2.14733 -0.00001 -0.00003 -0.00002 -0.00005 2.14728 A2 2.11135 0.00004 0.00004 0.00010 0.00013 2.11149 A3 2.02450 -0.00003 0.00000 -0.00008 -0.00008 2.02442 A4 2.07088 0.00001 0.00001 0.00002 0.00003 2.07091 A5 2.09616 -0.00001 -0.00004 -0.00004 -0.00008 2.09608 A6 2.11615 0.00000 0.00003 0.00002 0.00005 2.11620 A7 2.07272 0.00001 0.00001 0.00000 0.00002 2.07274 A8 2.10516 0.00001 0.00002 0.00004 0.00006 2.10522 A9 2.10530 -0.00002 -0.00003 -0.00004 -0.00008 2.10523 A10 2.07081 0.00000 0.00000 0.00000 0.00001 2.07082 A11 2.11649 -0.00003 -0.00002 -0.00005 -0.00007 2.11642 A12 2.09588 0.00002 0.00002 0.00005 0.00006 2.09595 A13 2.14735 0.00000 -0.00003 0.00001 -0.00002 2.14732 A14 2.11154 0.00001 0.00005 0.00003 0.00007 2.11161 A15 2.02430 -0.00002 -0.00002 -0.00003 -0.00005 2.02425 A16 2.05728 -0.00002 0.00004 -0.00002 0.00002 2.05730 A17 1.60454 -0.00002 -0.00071 -0.00073 -0.00144 1.60310 A18 1.51516 0.00000 -0.00062 -0.00053 -0.00115 1.51401 A19 2.61703 0.00001 0.00001 -0.00022 -0.00021 2.61682 A20 2.70611 0.00001 -0.00011 -0.00095 -0.00106 2.70504 A21 2.62110 0.00003 0.00067 0.00074 0.00141 2.62251 A22 2.71043 0.00001 0.00057 0.00054 0.00112 2.71155 A23 1.60814 0.00001 -0.00002 0.00028 0.00026 1.60840 A24 1.51893 0.00000 0.00012 0.00102 0.00114 1.52007 A25 0.08938 -0.00002 -0.00010 -0.00019 -0.00029 0.08909 A26 1.01414 0.00003 0.00068 0.00045 0.00114 1.01528 A27 1.10330 0.00003 0.00054 -0.00030 0.00025 1.10355 A28 1.10344 0.00001 0.00059 0.00026 0.00085 1.10429 A29 1.19261 0.00001 0.00045 -0.00049 -0.00004 1.19257 A30 0.08921 0.00000 -0.00014 -0.00075 -0.00088 0.08833 D1 -0.00027 0.00000 -0.00009 0.00002 -0.00007 -0.00035 D2 3.14123 0.00001 -0.00010 0.00008 -0.00002 3.14121 D3 3.14114 0.00001 -0.00028 0.00001 -0.00028 3.14087 D4 -0.00054 0.00001 -0.00029 0.00007 -0.00022 -0.00077 D5 0.00029 0.00000 0.00004 -0.00006 -0.00002 0.00027 D6 -3.12396 -0.00001 0.00021 0.00020 0.00041 -3.12355 D7 -3.12407 0.00000 0.00024 0.00018 0.00042 -3.12365 D8 3.08444 0.00001 0.00111 0.00139 0.00250 3.08694 D9 3.07361 0.00000 0.00169 0.00209 0.00378 3.07739 D10 -3.14113 -0.00001 0.00022 -0.00005 0.00017 -3.14096 D11 0.01780 -0.00001 0.00039 0.00021 0.00060 0.01840 D12 0.01770 -0.00001 0.00042 0.00019 0.00061 0.01831 D13 -0.05698 0.00001 0.00129 0.00140 0.00269 -0.05429 D14 -0.06782 0.00000 0.00187 0.00211 0.00397 -0.06384 D15 0.00005 0.00000 0.00003 0.00005 0.00008 0.00013 D16 -3.14157 0.00000 0.00006 0.00002 0.00008 -3.14149 D17 -3.14145 0.00000 0.00003 -0.00001 0.00002 -3.14142 D18 0.00012 0.00000 0.00006 -0.00004 0.00002 0.00014 D19 0.00013 0.00000 0.00008 -0.00008 0.00000 0.00014 D20 -3.14131 0.00000 0.00004 -0.00009 -0.00005 -3.14136 D21 -3.14144 0.00000 0.00005 -0.00004 0.00000 -3.14143 D22 0.00030 0.00000 0.00001 -0.00006 -0.00004 0.00026 D23 -0.00012 0.00000 -0.00013 0.00003 -0.00010 -0.00022 D24 3.14099 0.00001 -0.00029 0.00008 -0.00021 3.14078 D25 3.14133 0.00000 -0.00010 0.00005 -0.00005 3.14127 D26 -0.00074 0.00001 -0.00026 0.00010 -0.00017 -0.00091 D27 -0.00009 0.00000 0.00007 0.00004 0.00011 0.00002 D28 3.10664 0.00000 -0.00030 -0.00054 -0.00084 3.10581 D29 3.10031 0.00000 -0.00044 -0.00060 -0.00104 3.09927 D30 -3.11290 -0.00001 -0.00047 -0.00068 -0.00114 -3.11404 D31 -3.11286 0.00000 -0.00061 -0.00081 -0.00143 -3.11429 D32 -3.14122 -0.00001 0.00023 -0.00001 0.00022 -3.14100 D33 -0.03449 -0.00001 -0.00015 -0.00058 -0.00073 -0.03522 D34 -0.04082 -0.00001 -0.00028 -0.00065 -0.00093 -0.04175 D35 0.02915 -0.00001 -0.00031 -0.00072 -0.00104 0.02811 D36 0.02919 -0.00001 -0.00046 -0.00086 -0.00132 0.02787 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005063 0.001800 NO RMS Displacement 0.001561 0.001200 NO Predicted change in Energy=-1.310128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510004 -0.016243 -0.437367 2 6 0 0.169055 -0.019963 0.929205 3 6 0 1.204196 0.000499 1.883377 4 6 0 2.538636 0.024023 1.434812 5 6 0 2.784949 0.026316 0.048077 6 7 0 1.793597 0.006604 -0.879940 7 1 0 0.977381 -0.001798 2.946499 8 1 0 -0.258713 -0.032224 -1.205938 9 1 0 -0.874491 -0.038286 1.230201 10 1 0 3.368620 0.040104 2.135362 11 1 0 3.800295 0.044902 -0.340007 12 1 0 0.978066 0.036377 -3.517255 13 1 0 0.483897 0.038313 -4.075368 14 1 0 3.602674 -0.039476 -2.963320 15 1 0 4.278786 -0.045763 -3.277349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408467 0.000000 3 C 2.422403 1.407970 0.000000 4 C 2.760802 2.423322 1.408011 0.000000 5 C 2.326552 2.760694 2.422348 1.408442 0.000000 6 N 1.357941 2.431635 2.825483 2.431762 1.358081 7 H 3.416021 2.173292 1.087050 2.173334 3.415983 8 H 1.087144 2.177606 3.418339 3.847322 3.292394 9 H 2.167509 1.086242 2.179239 3.419822 3.846178 10 H 3.846271 3.419889 2.179403 1.086233 2.167400 11 H 3.292299 3.847208 3.418353 2.177660 1.087144 12 H 3.115695 4.519809 5.405483 5.192158 3.997064 13 H 3.638503 5.014805 6.002241 5.880837 4.722053 14 H 3.993192 5.190555 5.407843 4.525459 3.121140 15 H 4.719120 5.880957 6.007357 5.023690 3.646259 6 7 8 9 10 6 N 0.000000 7 H 3.912533 0.000000 8 H 2.078403 4.332619 0.000000 9 H 3.401970 2.525162 2.512765 0.000000 10 H 3.402039 2.525415 4.932247 4.339292 0.000000 11 H 2.078420 4.332683 4.151064 4.932149 2.512732 12 H 2.760689 6.463866 2.622311 5.096653 6.137332 13 H 3.453560 7.039300 2.964806 5.477238 6.847978 14 H 2.759593 6.466802 4.242494 6.134380 5.104672 15 H 3.453473 7.045388 4.987969 6.846483 5.489374 11 12 13 14 15 11 H 0.000000 12 H 4.249700 0.000000 13 H 4.995143 0.745450 0.000000 14 H 2.632098 2.683499 3.312019 0.000000 15 H 2.977441 3.310447 3.878799 0.745508 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2050428 3.3461651 2.0370781 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9825411782 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590173749 A.U. after 8 cycles Convg = 0.4653D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092246 -0.000034872 0.000100980 2 6 0.000001166 0.000005455 -0.000046323 3 6 0.000000570 0.000004893 0.000006619 4 6 0.000019619 -0.000003532 -0.000007206 5 6 -0.000042087 0.000062706 0.000026804 6 7 0.000107397 -0.000031508 -0.000102961 7 1 0.000006393 -0.000002042 0.000003408 8 1 0.000015743 0.000035937 -0.000018232 9 1 0.000000536 -0.000010591 -0.000001848 10 1 -0.000014360 0.000011256 0.000012641 11 1 0.000000532 -0.000046830 -0.000004959 12 1 -0.000037847 -0.000001166 -0.000027066 13 1 0.000028228 0.000002395 0.000039483 14 1 0.000077081 0.000011073 -0.000019556 15 1 -0.000070725 -0.000003174 0.000038218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107397 RMS 0.000040653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077577 RMS 0.000023503 Search for a local minimum. Step number 31 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 22 21 23 24 25 26 27 28 29 30 31 Trust test= 1.17D+00 RLast= 1.32D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00035 0.00107 0.01093 0.01256 0.01454 Eigenvalues --- 0.01934 0.01987 0.02011 0.02041 0.02057 Eigenvalues --- 0.02100 0.02144 0.02210 0.02295 0.02400 Eigenvalues --- 0.03194 0.03970 0.10926 0.15250 0.15854 Eigenvalues --- 0.16000 0.16058 0.16205 0.20812 0.22032 Eigenvalues --- 0.22653 0.35147 0.35170 0.35248 0.35268 Eigenvalues --- 0.35290 0.40543 0.42425 0.44127 0.44642 Eigenvalues --- 0.51693 0.52085 0.87552 1.455391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.65767794D-07. Quartic linear search produced a step of 0.18784. Iteration 1 RMS(Cart)= 0.00098074 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66162 -0.00004 0.00000 -0.00006 -0.00006 2.66156 R2 2.56614 0.00008 0.00001 0.00013 0.00014 2.56628 R3 2.05440 0.00000 -0.00001 -0.00001 -0.00002 2.05438 R4 2.66068 0.00002 -0.00001 -0.00001 -0.00002 2.66065 R5 2.05270 0.00000 0.00000 0.00000 0.00001 2.05271 R6 2.66075 0.00000 0.00000 -0.00001 -0.00001 2.66075 R7 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R8 2.66157 0.00000 0.00000 0.00000 -0.00001 2.66157 R9 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R10 2.56640 -0.00001 0.00000 0.00001 0.00001 2.56641 R11 2.05440 0.00000 0.00000 0.00000 0.00001 2.05441 R12 5.21695 0.00004 0.00121 0.00295 0.00416 5.22111 R13 6.52628 -0.00005 0.00131 0.00251 0.00381 6.53010 R14 5.21487 0.00006 0.00028 0.00126 0.00154 5.21642 R15 6.52612 -0.00008 0.00071 0.00138 0.00209 6.52821 A1 2.14728 0.00000 -0.00001 0.00000 -0.00001 2.14728 A2 2.11149 0.00002 0.00002 0.00015 0.00017 2.11166 A3 2.02442 -0.00003 -0.00002 -0.00015 -0.00017 2.02425 A4 2.07091 0.00000 0.00001 0.00001 0.00002 2.07093 A5 2.09608 0.00000 -0.00002 -0.00004 -0.00005 2.09602 A6 2.11620 0.00000 0.00001 0.00003 0.00004 2.11623 A7 2.07274 0.00000 0.00000 0.00001 0.00001 2.07275 A8 2.10522 0.00001 0.00001 0.00006 0.00007 2.10529 A9 2.10523 -0.00001 -0.00001 -0.00007 -0.00009 2.10514 A10 2.07082 0.00000 0.00000 0.00000 0.00000 2.07081 A11 2.11642 -0.00002 -0.00001 -0.00009 -0.00010 2.11632 A12 2.09595 0.00002 0.00001 0.00009 0.00010 2.09605 A13 2.14732 0.00001 0.00000 0.00002 0.00002 2.14734 A14 2.11161 0.00000 0.00001 0.00004 0.00005 2.11166 A15 2.02425 -0.00001 -0.00001 -0.00006 -0.00007 2.02418 A16 2.05730 -0.00002 0.00000 -0.00004 -0.00004 2.05726 A17 1.60310 -0.00002 -0.00027 -0.00045 -0.00072 1.60238 A18 1.51401 0.00002 -0.00022 -0.00055 -0.00077 1.51324 A19 2.61682 0.00004 -0.00004 0.00014 0.00010 2.61692 A20 2.70504 -0.00002 -0.00020 -0.00013 -0.00033 2.70472 A21 2.62251 0.00004 0.00026 0.00049 0.00075 2.62326 A22 2.71155 0.00000 0.00021 0.00059 0.00080 2.71235 A23 1.60840 -0.00003 0.00005 -0.00006 -0.00001 1.60838 A24 1.52007 0.00004 0.00021 0.00021 0.00042 1.52049 A25 0.08909 -0.00004 -0.00005 0.00010 0.00005 0.08914 A26 1.01528 0.00006 0.00021 0.00053 0.00074 1.01602 A27 1.10355 0.00000 0.00005 0.00026 0.00031 1.10385 A28 1.10429 0.00003 0.00016 0.00064 0.00080 1.10509 A29 1.19257 -0.00004 -0.00001 0.00037 0.00037 1.19294 A30 0.08833 -0.00006 -0.00017 -0.00027 -0.00044 0.08790 D1 -0.00035 0.00001 -0.00001 0.00017 0.00016 -0.00019 D2 3.14121 0.00001 0.00000 0.00016 0.00016 3.14137 D3 3.14087 0.00001 -0.00005 0.00030 0.00025 3.14111 D4 -0.00077 0.00001 -0.00004 0.00029 0.00025 -0.00052 D5 0.00027 0.00000 0.00000 -0.00013 -0.00014 0.00013 D6 -3.12355 -0.00001 0.00008 -0.00010 -0.00003 -3.12358 D7 -3.12365 0.00000 0.00008 0.00006 0.00014 -3.12351 D8 3.08694 0.00001 0.00047 0.00122 0.00169 3.08864 D9 3.07739 0.00000 0.00071 0.00141 0.00212 3.07950 D10 -3.14096 -0.00001 0.00003 -0.00025 -0.00022 -3.14118 D11 0.01840 -0.00001 0.00011 -0.00022 -0.00011 0.01829 D12 0.01831 -0.00001 0.00011 -0.00006 0.00006 0.01836 D13 -0.05429 0.00001 0.00051 0.00110 0.00161 -0.05268 D14 -0.06384 -0.00001 0.00075 0.00129 0.00203 -0.06181 D15 0.00013 0.00000 0.00002 -0.00007 -0.00005 0.00008 D16 -3.14149 0.00000 0.00001 -0.00003 -0.00001 -3.14150 D17 -3.14142 0.00000 0.00000 -0.00006 -0.00005 -3.14148 D18 0.00014 0.00000 0.00000 -0.00002 -0.00001 0.00013 D19 0.00014 0.00000 0.00000 -0.00006 -0.00006 0.00007 D20 -3.14136 0.00000 -0.00001 -0.00008 -0.00009 -3.14145 D21 -3.14143 0.00000 0.00000 -0.00011 -0.00010 -3.14154 D22 0.00026 0.00000 -0.00001 -0.00012 -0.00013 0.00013 D23 -0.00022 0.00000 -0.00002 0.00011 0.00009 -0.00013 D24 3.14078 0.00001 -0.00004 0.00034 0.00030 3.14108 D25 3.14127 0.00000 -0.00001 0.00012 0.00011 3.14139 D26 -0.00091 0.00001 -0.00003 0.00035 0.00032 -0.00059 D27 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 D28 3.10581 0.00000 -0.00016 -0.00011 -0.00026 3.10554 D29 3.09927 0.00000 -0.00019 -0.00053 -0.00073 3.09855 D30 -3.11404 -0.00001 -0.00021 -0.00070 -0.00091 -3.11496 D31 -3.11429 0.00000 -0.00027 -0.00066 -0.00093 -3.11521 D32 -3.14100 -0.00001 0.00004 -0.00023 -0.00019 -3.14120 D33 -0.03522 -0.00001 -0.00014 -0.00033 -0.00046 -0.03568 D34 -0.04175 -0.00001 -0.00017 -0.00075 -0.00093 -0.04268 D35 0.02811 -0.00002 -0.00019 -0.00092 -0.00111 0.02700 D36 0.02787 -0.00001 -0.00025 -0.00088 -0.00113 0.02674 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.004015 0.001800 NO RMS Displacement 0.000981 0.001200 YES Predicted change in Energy=-8.715221D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510317 -0.016326 -0.437259 2 6 0 0.169122 -0.019723 0.929220 3 6 0 1.204064 0.000737 1.883589 4 6 0 2.538603 0.023871 1.435312 5 6 0 2.785217 0.025714 0.048632 6 7 0 1.794073 0.006027 -0.879616 7 1 0 0.977110 -0.001303 2.946681 8 1 0 -0.258126 -0.032084 -1.206094 9 1 0 -0.874502 -0.037802 1.229971 10 1 0 3.368364 0.040015 2.136124 11 1 0 3.800640 0.043709 -0.339287 12 1 0 0.976515 0.035590 -3.518612 13 1 0 0.481773 0.038141 -4.076154 14 1 0 3.604189 -0.038635 -2.963204 15 1 0 4.279593 -0.044548 -3.278314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408436 0.000000 3 C 2.422378 1.407957 0.000000 4 C 2.760812 2.423318 1.408006 0.000000 5 C 2.326592 2.760698 2.422341 1.408440 0.000000 6 N 1.358016 2.431669 2.825498 2.431776 1.358086 7 H 3.416017 2.173323 1.087050 2.173277 3.415943 8 H 1.087134 2.177673 3.418365 3.847317 3.292357 9 H 2.167451 1.086245 2.179252 3.419832 3.846185 10 H 3.846285 3.419844 2.179337 1.086232 2.167460 11 H 3.292328 3.847214 3.418367 2.177690 1.087147 12 H 3.116853 4.520857 5.407104 5.194383 3.999592 13 H 3.639414 5.015462 6.003469 5.882772 4.724391 14 H 3.994113 5.191436 5.408655 4.526182 3.121860 15 H 4.720151 5.882170 6.008841 5.025335 3.647830 6 7 8 9 10 6 N 0.000000 7 H 3.912548 0.000000 8 H 2.078355 4.332700 0.000000 9 H 3.401995 2.525250 2.512840 0.000000 10 H 3.402092 2.525234 4.932245 4.339248 0.000000 11 H 2.078385 4.332659 4.150985 4.932156 2.512874 12 H 2.762893 6.465398 2.622338 5.097126 6.139788 13 H 3.455578 7.040392 2.964730 5.477245 6.850168 14 H 2.760408 6.467587 4.243224 6.135258 5.105384 15 H 3.454579 7.046901 4.988501 6.847581 5.491231 11 12 13 14 15 11 H 0.000000 12 H 4.252511 0.000000 13 H 4.997908 0.745405 0.000000 14 H 2.632548 2.686756 3.315726 0.000000 15 H 2.979104 3.312777 3.881601 0.745318 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2039620 3.3455397 2.0366705 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9743818411 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590173857 A.U. after 8 cycles Convg = 0.3428D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018914 -0.000028401 0.000055028 2 6 -0.000026457 0.000006063 -0.000044916 3 6 0.000016236 0.000001904 0.000015503 4 6 0.000011812 0.000000799 0.000002409 5 6 -0.000037803 0.000044251 0.000010550 6 7 0.000063331 -0.000024811 -0.000076262 7 1 -0.000002753 -0.000000164 0.000001832 8 1 -0.000000617 0.000027420 -0.000008485 9 1 0.000003440 -0.000007403 0.000003029 10 1 -0.000006487 0.000007086 0.000003883 11 1 0.000002389 -0.000035695 0.000002829 12 1 -0.000016735 0.000000525 -0.000005270 13 1 0.000011365 0.000000833 0.000021146 14 1 -0.000049092 0.000012006 0.000032789 15 1 0.000050286 -0.000004413 -0.000014063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076262 RMS 0.000026292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057306 RMS 0.000014465 Search for a local minimum. Step number 32 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 22 21 23 24 25 26 27 28 29 30 31 32 Trust test= 1.25D+00 RLast= 7.97D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00037 0.00132 0.00863 0.01239 0.01493 Eigenvalues --- 0.01731 0.01941 0.01999 0.02016 0.02057 Eigenvalues --- 0.02083 0.02144 0.02213 0.02287 0.02326 Eigenvalues --- 0.02678 0.03873 0.10396 0.15508 0.15856 Eigenvalues --- 0.16000 0.16049 0.16245 0.20510 0.22008 Eigenvalues --- 0.22789 0.35145 0.35171 0.35250 0.35272 Eigenvalues --- 0.35349 0.40496 0.42682 0.44227 0.44861 Eigenvalues --- 0.49913 0.52036 0.99109 1.408991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.64534177D-07. Quartic linear search produced a step of 0.34315. Iteration 1 RMS(Cart)= 0.00100790 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66156 -0.00002 -0.00002 -0.00008 -0.00010 2.66145 R2 2.56628 0.00003 0.00005 0.00017 0.00022 2.56649 R3 2.05438 0.00001 -0.00001 -0.00002 -0.00002 2.05436 R4 2.66065 0.00002 -0.00001 0.00000 -0.00001 2.66064 R5 2.05271 0.00000 0.00000 0.00000 0.00000 2.05271 R6 2.66075 0.00000 0.00000 -0.00003 -0.00003 2.66072 R7 2.05423 0.00000 0.00000 0.00000 0.00000 2.05422 R8 2.66157 0.00000 0.00000 0.00000 0.00000 2.66157 R9 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R10 2.56641 -0.00001 0.00000 0.00000 0.00000 2.56642 R11 2.05441 0.00000 0.00000 0.00001 0.00001 2.05442 R12 5.22111 0.00001 0.00143 0.00050 0.00193 5.22304 R13 6.53010 -0.00002 0.00131 0.00125 0.00256 6.53266 R14 5.21642 -0.00006 0.00053 -0.00206 -0.00153 5.21489 R15 6.52821 0.00005 0.00072 0.00004 0.00076 6.52897 A1 2.14728 0.00001 0.00000 0.00001 0.00001 2.14729 A2 2.11166 0.00000 0.00006 0.00015 0.00021 2.11187 A3 2.02425 -0.00001 -0.00006 -0.00016 -0.00022 2.02403 A4 2.07093 0.00000 0.00001 0.00002 0.00003 2.07096 A5 2.09602 0.00001 -0.00002 -0.00003 -0.00005 2.09598 A6 2.11623 0.00000 0.00001 0.00001 0.00002 2.11625 A7 2.07275 0.00000 0.00001 0.00000 0.00001 2.07276 A8 2.10529 0.00000 0.00002 0.00006 0.00008 2.10537 A9 2.10514 0.00000 -0.00003 -0.00006 -0.00009 2.10505 A10 2.07081 0.00000 0.00000 0.00000 0.00000 2.07081 A11 2.11632 0.00000 -0.00004 -0.00009 -0.00012 2.11619 A12 2.09605 0.00001 0.00004 0.00009 0.00013 2.09618 A13 2.14734 0.00001 0.00001 0.00004 0.00005 2.14739 A14 2.11166 -0.00001 0.00002 0.00001 0.00003 2.11169 A15 2.02418 0.00000 -0.00002 -0.00006 -0.00008 2.02410 A16 2.05726 -0.00001 -0.00001 -0.00008 -0.00010 2.05716 A17 1.60238 -0.00001 -0.00025 -0.00075 -0.00100 1.60138 A18 1.51324 0.00000 -0.00026 -0.00040 -0.00067 1.51257 A19 2.61692 -0.00001 0.00003 -0.00017 -0.00013 2.61679 A20 2.70472 0.00003 -0.00011 -0.00084 -0.00095 2.70376 A21 2.62326 0.00002 0.00026 0.00083 0.00109 2.62435 A22 2.71235 0.00001 0.00027 0.00048 0.00075 2.71310 A23 1.60838 0.00003 0.00000 0.00029 0.00029 1.60867 A24 1.52049 -0.00001 0.00014 0.00097 0.00111 1.52160 A25 0.08914 -0.00001 0.00002 -0.00035 -0.00033 0.08881 A26 1.01602 0.00000 0.00025 0.00052 0.00077 1.01679 A27 1.10385 0.00004 0.00011 -0.00015 -0.00005 1.10381 A28 1.10509 -0.00001 0.00028 0.00017 0.00045 1.10554 A29 1.19294 0.00002 0.00013 -0.00050 -0.00037 1.19256 A30 0.08790 0.00004 -0.00015 -0.00067 -0.00082 0.08707 D1 -0.00019 0.00000 0.00005 0.00024 0.00030 0.00011 D2 3.14137 0.00000 0.00005 0.00026 0.00031 -3.14150 D3 3.14111 0.00001 0.00008 0.00045 0.00054 -3.14153 D4 -0.00052 0.00001 0.00008 0.00047 0.00056 0.00004 D5 0.00013 0.00000 -0.00005 -0.00018 -0.00023 -0.00009 D6 -3.12358 0.00000 -0.00001 0.00000 -0.00001 -3.12359 D7 -3.12351 0.00000 0.00005 0.00004 0.00008 -3.12342 D8 3.08864 0.00001 0.00058 0.00168 0.00226 3.09089 D9 3.07950 0.00000 0.00073 0.00185 0.00258 3.08208 D10 -3.14118 -0.00001 -0.00008 -0.00038 -0.00046 3.14155 D11 0.01829 -0.00001 -0.00004 -0.00020 -0.00024 0.01806 D12 0.01836 -0.00001 0.00002 -0.00017 -0.00015 0.01822 D13 -0.05268 0.00001 0.00055 0.00147 0.00203 -0.05065 D14 -0.06181 -0.00001 0.00070 0.00165 0.00234 -0.05947 D15 0.00008 0.00000 -0.00002 -0.00009 -0.00010 -0.00003 D16 -3.14150 0.00000 0.00000 -0.00005 -0.00005 -3.14155 D17 -3.14148 0.00000 -0.00002 -0.00010 -0.00012 3.14159 D18 0.00013 0.00000 0.00000 -0.00007 -0.00007 0.00006 D19 0.00007 0.00000 -0.00002 -0.00011 -0.00014 -0.00006 D20 -3.14145 0.00000 -0.00003 -0.00013 -0.00016 3.14158 D21 -3.14154 0.00000 -0.00004 -0.00015 -0.00019 3.14146 D22 0.00013 0.00000 -0.00004 -0.00017 -0.00021 -0.00008 D23 -0.00013 0.00000 0.00003 0.00018 0.00021 0.00008 D24 3.14108 0.00001 0.00010 0.00051 0.00061 -3.14150 D25 3.14139 0.00000 0.00004 0.00020 0.00024 -3.14156 D26 -0.00059 0.00001 0.00011 0.00053 0.00064 0.00005 D27 0.00003 0.00000 0.00000 -0.00004 -0.00003 0.00000 D28 3.10554 0.00000 -0.00009 -0.00046 -0.00055 3.10499 D29 3.09855 0.00000 -0.00025 -0.00060 -0.00085 3.09770 D30 -3.11496 -0.00001 -0.00031 -0.00096 -0.00127 -3.11623 D31 -3.11521 0.00000 -0.00032 -0.00085 -0.00117 -3.11638 D32 -3.14120 -0.00001 -0.00007 -0.00035 -0.00041 3.14158 D33 -0.03568 -0.00001 -0.00016 -0.00077 -0.00093 -0.03661 D34 -0.04268 -0.00001 -0.00032 -0.00091 -0.00123 -0.04391 D35 0.02700 -0.00001 -0.00038 -0.00127 -0.00165 0.02535 D36 0.02674 -0.00001 -0.00039 -0.00116 -0.00155 0.02519 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003643 0.001800 NO RMS Displacement 0.001008 0.001200 YES Predicted change in Energy=-8.954681D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510865 -0.016439 -0.437370 2 6 0 0.169274 -0.019482 0.928954 3 6 0 1.203901 0.001036 1.883655 4 6 0 2.538580 0.023746 1.435825 5 6 0 2.785660 0.024956 0.049226 6 7 0 1.794865 0.005291 -0.879399 7 1 0 0.976685 -0.000684 2.946691 8 1 0 -0.257190 -0.031750 -1.206584 9 1 0 -0.874459 -0.037358 1.229346 10 1 0 3.368017 0.040066 2.137012 11 1 0 3.801220 0.042038 -0.338392 12 1 0 0.975139 0.034765 -3.518790 13 1 0 0.480843 0.037761 -4.076690 14 1 0 3.604639 -0.037364 -2.962254 15 1 0 4.278914 -0.043199 -3.280241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408381 0.000000 3 C 2.422346 1.407952 0.000000 4 C 2.760815 2.423303 1.407990 0.000000 5 C 2.326624 2.760684 2.422326 1.408441 0.000000 6 N 1.358130 2.431728 2.825548 2.431812 1.358089 7 H 3.416007 2.173368 1.087049 2.173207 3.415897 8 H 1.087122 2.177739 3.418397 3.847302 3.292296 9 H 2.167373 1.086247 2.179260 3.419825 3.846172 10 H 3.846290 3.419782 2.179246 1.086230 2.167537 11 H 3.292362 3.847205 3.418368 2.177715 1.087153 12 H 3.116621 4.520486 5.407392 5.195448 4.001103 13 H 3.639848 5.015659 6.004155 5.884072 4.726048 14 H 3.993358 5.190718 5.408128 4.525849 3.121477 15 H 4.720257 5.882774 6.010282 5.027377 3.649631 6 7 8 9 10 6 N 0.000000 7 H 3.912597 0.000000 8 H 2.078305 4.332795 0.000000 9 H 3.402046 2.525342 2.512929 0.000000 10 H 3.402168 2.525016 4.932232 4.339177 0.000000 11 H 2.078340 4.332620 4.150890 4.932148 2.513025 12 H 2.763912 6.465579 2.620946 5.096177 6.141172 13 H 3.456932 7.040968 2.964293 5.476907 6.851706 14 H 2.759599 6.467079 4.242184 6.134479 5.105340 15 H 3.454981 7.048490 4.987627 6.847895 5.493933 11 12 13 14 15 11 H 0.000000 12 H 4.254611 0.000000 13 H 4.999979 0.745379 0.000000 14 H 2.632413 2.688718 3.317486 0.000000 15 H 2.981599 3.313294 3.881524 0.745518 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2037124 3.3452213 2.0365019 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9709477944 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590173929 A.U. after 8 cycles Convg = 0.2819D-08 -V/T = 2.0064 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077167 -0.000009352 -0.000018475 2 6 -0.000056516 0.000004174 -0.000030281 3 6 0.000027137 -0.000001580 0.000022689 4 6 0.000004570 0.000007103 0.000010771 5 6 -0.000019744 0.000010448 -0.000009239 6 7 -0.000007437 -0.000015017 -0.000024626 7 1 -0.000013443 0.000002431 -0.000000349 8 1 -0.000020801 0.000008382 0.000004839 9 1 0.000005194 -0.000000172 0.000007081 10 1 0.000004272 -0.000000866 -0.000007240 11 1 0.000003218 -0.000013651 0.000012200 12 1 0.000001278 0.000001275 0.000001350 13 1 -0.000001863 0.000000055 0.000014499 14 1 0.000069466 0.000009117 -0.000035910 15 1 -0.000072498 -0.000002346 0.000052693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077167 RMS 0.000025424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088903 RMS 0.000017313 Search for a local minimum. Step number 33 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 1 3 5 4 6 7 8 9 11 10 12 13 14 15 16 17 19 18 20 22 21 23 24 25 26 27 28 29 30 31 32 33 Trust test= 8.02D-01 RLast= 7.47D-03 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00029 0.00121 0.00924 0.01224 0.01392 Eigenvalues --- 0.01522 0.01890 0.01996 0.02011 0.02058 Eigenvalues --- 0.02079 0.02140 0.02194 0.02235 0.02327 Eigenvalues --- 0.02580 0.04179 0.10102 0.15830 0.15990 Eigenvalues --- 0.16000 0.16077 0.17356 0.20222 0.22018 Eigenvalues --- 0.22882 0.35144 0.35172 0.35250 0.35273 Eigenvalues --- 0.35379 0.40567 0.43529 0.44276 0.45579 Eigenvalues --- 0.50328 0.52260 0.88351 1.432481000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.95364882D-08. Quartic linear search produced a step of -0.16909. Iteration 1 RMS(Cart)= 0.00027960 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66145 0.00001 0.00002 -0.00004 -0.00002 2.66143 R2 2.56649 -0.00003 -0.00004 0.00006 0.00002 2.56652 R3 2.05436 0.00001 0.00000 0.00000 0.00001 2.05437 R4 2.66064 0.00003 0.00000 0.00003 0.00003 2.66067 R5 2.05271 0.00000 0.00000 0.00000 0.00000 2.05271 R6 2.66072 0.00001 0.00001 -0.00001 0.00000 2.66071 R7 2.05422 0.00000 0.00000 0.00000 0.00000 2.05423 R8 2.66157 0.00000 0.00000 0.00001 0.00001 2.66157 R9 2.05268 0.00000 0.00000 0.00000 0.00000 2.05268 R10 2.56642 0.00000 0.00000 -0.00001 -0.00001 2.56641 R11 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R12 5.22304 0.00000 -0.00033 -0.00071 -0.00103 5.22201 R13 6.53266 -0.00001 -0.00043 -0.00072 -0.00116 6.53150 R14 5.21489 0.00007 0.00026 -0.00066 -0.00040 5.21448 R15 6.52897 -0.00009 -0.00013 -0.00117 -0.00130 6.52767 A1 2.14729 0.00002 0.00000 0.00003 0.00003 2.14732 A2 2.11187 -0.00003 -0.00004 0.00002 -0.00001 2.11185 A3 2.02403 0.00001 0.00004 -0.00005 -0.00001 2.02402 A4 2.07096 -0.00001 0.00000 0.00000 -0.00001 2.07095 A5 2.09598 0.00002 0.00001 0.00002 0.00003 2.09600 A6 2.11625 -0.00001 0.00000 -0.00001 -0.00002 2.11623 A7 2.07276 -0.00001 0.00000 -0.00001 -0.00001 2.07275 A8 2.10537 -0.00001 -0.00001 0.00001 -0.00001 2.10537 A9 2.10505 0.00001 0.00002 0.00000 0.00001 2.10506 A10 2.07081 0.00000 0.00000 0.00000 0.00000 2.07081 A11 2.11619 0.00001 0.00002 -0.00002 0.00000 2.11620 A12 2.09618 -0.00001 -0.00002 0.00002 0.00000 2.09618 A13 2.14739 0.00001 -0.00001 0.00003 0.00002 2.14741 A14 2.11169 -0.00002 -0.00001 -0.00002 -0.00002 2.11167 A15 2.02410 0.00001 0.00001 -0.00001 0.00000 2.02410 A16 2.05716 0.00000 0.00002 -0.00005 -0.00003 2.05713 A17 1.60138 0.00000 0.00017 -0.00007 0.00010 1.60148 A18 1.51257 -0.00001 0.00011 -0.00006 0.00005 1.51262 A19 2.61679 0.00002 0.00002 -0.00010 -0.00007 2.61671 A20 2.70376 -0.00002 0.00016 0.00003 0.00019 2.70396 A21 2.62435 0.00001 -0.00018 0.00012 -0.00006 2.62429 A22 2.71310 0.00002 -0.00013 0.00011 -0.00002 2.71308 A23 1.60867 -0.00002 -0.00005 0.00016 0.00011 1.60878 A24 1.52160 0.00002 -0.00019 0.00002 -0.00017 1.52143 A25 0.08881 0.00001 0.00006 -0.00001 0.00005 0.08886 A26 1.01679 0.00002 -0.00013 -0.00005 -0.00018 1.01661 A27 1.10381 -0.00002 0.00001 0.00010 0.00011 1.10391 A28 1.10554 0.00003 -0.00008 -0.00006 -0.00013 1.10541 A29 1.19256 -0.00001 0.00006 0.00009 0.00016 1.19272 A30 0.08707 -0.00004 0.00014 0.00014 0.00028 0.08735 D1 0.00011 0.00000 -0.00005 0.00015 0.00010 0.00021 D2 -3.14150 0.00000 -0.00005 0.00014 0.00009 -3.14142 D3 -3.14153 0.00000 -0.00009 0.00035 0.00026 -3.14127 D4 0.00004 0.00000 -0.00009 0.00034 0.00024 0.00028 D5 -0.00009 0.00000 0.00004 -0.00008 -0.00004 -0.00014 D6 -3.12359 0.00000 0.00000 -0.00011 -0.00011 -3.12370 D7 -3.12342 0.00000 -0.00001 -0.00008 -0.00010 -3.12352 D8 3.09089 0.00001 -0.00038 0.00054 0.00016 3.09105 D9 3.08208 0.00000 -0.00044 0.00004 -0.00039 3.08169 D10 3.14155 0.00000 0.00008 -0.00027 -0.00019 3.14135 D11 0.01806 0.00000 0.00004 -0.00030 -0.00026 0.01779 D12 0.01822 0.00000 0.00002 -0.00027 -0.00025 0.01797 D13 -0.05065 0.00001 -0.00034 0.00035 0.00001 -0.05064 D14 -0.05947 0.00000 -0.00040 -0.00015 -0.00054 -0.06001 D15 -0.00003 0.00000 0.00002 -0.00007 -0.00005 -0.00008 D16 -3.14155 0.00000 0.00001 -0.00006 -0.00005 3.14158 D17 3.14159 0.00000 0.00002 -0.00006 -0.00004 3.14155 D18 0.00006 0.00000 0.00001 -0.00005 -0.00004 0.00002 D19 -0.00006 0.00000 0.00002 -0.00007 -0.00005 -0.00011 D20 3.14158 0.00000 0.00003 -0.00005 -0.00003 3.14155 D21 3.14146 0.00000 0.00003 -0.00008 -0.00005 3.14142 D22 -0.00008 0.00000 0.00004 -0.00006 -0.00002 -0.00011 D23 0.00008 0.00000 -0.00004 0.00015 0.00011 0.00019 D24 -3.14150 0.00000 -0.00010 0.00037 0.00026 -3.14123 D25 -3.14156 0.00000 -0.00004 0.00013 0.00009 -3.14147 D26 0.00005 0.00000 -0.00011 0.00035 0.00024 0.00029 D27 0.00000 0.00000 0.00001 -0.00007 -0.00006 -0.00007 D28 3.10499 0.00000 0.00009 -0.00001 0.00008 3.10507 D29 3.09770 0.00000 0.00014 -0.00008 0.00006 3.09776 D30 -3.11623 -0.00001 0.00022 -0.00038 -0.00016 -3.11639 D31 -3.11638 0.00000 0.00020 -0.00013 0.00007 -3.11631 D32 3.14158 0.00000 0.00007 -0.00028 -0.00021 3.14137 D33 -0.03661 0.00000 0.00016 -0.00022 -0.00007 -0.03668 D34 -0.04391 0.00000 0.00021 -0.00029 -0.00008 -0.04399 D35 0.02535 -0.00001 0.00028 -0.00059 -0.00031 0.02504 D36 0.02519 0.00000 0.00026 -0.00033 -0.00007 0.02512 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001390 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-4.293343D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4084 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3581 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.408 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0862 -DE/DX = 0.0 ! ! R6 R(3,4) 1.408 -DE/DX = 0.0 ! ! R7 R(3,7) 1.087 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4084 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3581 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0872 -DE/DX = 0.0 ! ! R12 R(6,12) 2.7639 -DE/DX = 0.0 ! ! R13 R(6,13) 3.4569 -DE/DX = 0.0 ! ! R14 R(6,14) 2.7596 -DE/DX = 0.0001 ! ! R15 R(6,15) 3.455 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 123.0307 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.001 -DE/DX = 0.0 ! ! A3 A(6,1,8) 115.9683 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.6571 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.0905 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.2523 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.7603 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.6291 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.6106 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.6488 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.249 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.1022 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.0365 -DE/DX = 0.0 ! ! A14 A(4,5,11) 120.9911 -DE/DX = 0.0 ! ! A15 A(6,5,11) 115.9724 -DE/DX = 0.0 ! ! A16 A(1,6,5) 117.8666 -DE/DX = 0.0 ! ! A17 A(1,6,12) 91.7525 -DE/DX = 0.0 ! ! A18 A(1,6,13) 86.664 -DE/DX = 0.0 ! ! A19 A(1,6,14) 149.9308 -DE/DX = 0.0 ! ! A20 A(1,6,15) 154.9142 -DE/DX = 0.0 ! ! A21 A(5,6,12) 150.3641 -DE/DX = 0.0 ! ! A22 A(5,6,13) 155.449 -DE/DX = 0.0 ! ! A23 A(5,6,14) 92.1701 -DE/DX = 0.0 ! ! A24 A(5,6,15) 87.1812 -DE/DX = 0.0 ! ! A25 A(12,6,13) 5.0885 -DE/DX = 0.0 ! ! A26 A(12,6,14) 58.2579 -DE/DX = 0.0 ! ! A27 A(12,6,15) 63.2434 -DE/DX = 0.0 ! ! A28 A(13,6,14) 63.3428 -DE/DX = 0.0 ! ! A29 A(13,6,15) 68.3289 -DE/DX = 0.0 ! ! A30 A(14,6,15) 4.9889 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0063 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.995 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0022 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0054 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -178.9683 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) -178.959 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) 177.0952 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) 176.5901 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) 179.9973 -DE/DX = 0.0 ! ! D11 D(8,1,6,12) 1.0345 -DE/DX = 0.0 ! ! D12 D(8,1,6,13) 1.0438 -DE/DX = 0.0 ! ! D13 D(8,1,6,14) -2.9021 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) -3.4072 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0015 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) 180.0023 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 179.9997 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) 0.0036 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0036 -DE/DX = 0.0 ! ! D20 D(2,3,4,10) 179.9991 -DE/DX = 0.0 ! ! D21 D(7,3,4,5) 179.9926 -DE/DX = 0.0 ! ! D22 D(7,3,4,10) -0.0047 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0046 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) -179.9945 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) -179.9981 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) 0.0029 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.0001 -DE/DX = 0.0 ! ! D28 D(4,5,6,12) 177.9031 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 177.485 -DE/DX = 0.0 ! ! D30 D(4,5,6,14) -178.5468 -DE/DX = 0.0 ! ! D31 D(4,5,6,15) -178.5556 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.999 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -2.0978 -DE/DX = 0.0 ! ! D34 D(11,5,6,13) -2.5159 -DE/DX = 0.0 ! ! D35 D(11,5,6,14) 1.4523 -DE/DX = 0.0 ! ! D36 D(11,5,6,15) 1.4435 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510865 -0.016439 -0.437370 2 6 0 0.169274 -0.019482 0.928954 3 6 0 1.203901 0.001036 1.883655 4 6 0 2.538580 0.023746 1.435825 5 6 0 2.785660 0.024956 0.049226 6 7 0 1.794865 0.005291 -0.879399 7 1 0 0.976685 -0.000684 2.946691 8 1 0 -0.257190 -0.031750 -1.206584 9 1 0 -0.874459 -0.037358 1.229346 10 1 0 3.368017 0.040066 2.137012 11 1 0 3.801220 0.042038 -0.338392 12 1 0 0.975139 0.034765 -3.518790 13 1 0 0.480843 0.037761 -4.076690 14 1 0 3.604639 -0.037364 -2.962254 15 1 0 4.278914 -0.043199 -3.280241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408381 0.000000 3 C 2.422346 1.407952 0.000000 4 C 2.760815 2.423303 1.407990 0.000000 5 C 2.326624 2.760684 2.422326 1.408441 0.000000 6 N 1.358130 2.431728 2.825548 2.431812 1.358089 7 H 3.416007 2.173368 1.087049 2.173207 3.415897 8 H 1.087122 2.177739 3.418397 3.847302 3.292296 9 H 2.167373 1.086247 2.179260 3.419825 3.846172 10 H 3.846290 3.419782 2.179246 1.086230 2.167537 11 H 3.292362 3.847205 3.418368 2.177715 1.087153 12 H 3.116621 4.520486 5.407392 5.195448 4.001103 13 H 3.639848 5.015659 6.004155 5.884072 4.726048 14 H 3.993358 5.190718 5.408128 4.525849 3.121477 15 H 4.720257 5.882774 6.010282 5.027377 3.649631 6 7 8 9 10 6 N 0.000000 7 H 3.912597 0.000000 8 H 2.078305 4.332795 0.000000 9 H 3.402046 2.525342 2.512929 0.000000 10 H 3.402168 2.525016 4.932232 4.339177 0.000000 11 H 2.078340 4.332620 4.150890 4.932148 2.513025 12 H 2.763912 6.465579 2.620946 5.096177 6.141172 13 H 3.456932 7.040968 2.964293 5.476907 6.851706 14 H 2.759599 6.467079 4.242184 6.134479 5.105340 15 H 3.454981 7.048490 4.987627 6.847895 5.493933 11 12 13 14 15 11 H 0.000000 12 H 4.254611 0.000000 13 H 4.999979 0.745379 0.000000 14 H 2.632413 2.688718 3.317486 0.000000 15 H 2.981599 3.313294 3.881524 0.745518 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2037124 3.3452213 2.0365019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34203 -10.23837 -10.23835 -10.22675 -10.21782 Alpha occ. eigenvalues -- -10.21780 -0.95512 -0.81537 -0.77410 -0.64065 Alpha occ. eigenvalues -- -0.63845 -0.53856 -0.48960 -0.48301 -0.44420 Alpha occ. eigenvalues -- -0.42176 -0.40641 -0.40380 -0.40324 -0.37635 Alpha occ. eigenvalues -- -0.29665 -0.27563 -0.25515 Alpha virt. eigenvalues -- -0.03966 -0.02802 0.10720 0.11744 0.13947 Alpha virt. eigenvalues -- 0.14198 0.14419 0.16729 0.17555 0.18595 Alpha virt. eigenvalues -- 0.23132 0.23301 0.26617 0.27923 0.28757 Alpha virt. eigenvalues -- 0.32730 0.34385 0.35038 0.36086 0.37689 Alpha virt. eigenvalues -- 0.40551 0.41323 0.43623 0.43642 0.45340 Alpha virt. eigenvalues -- 0.48705 0.50639 0.56376 0.61414 0.62949 Alpha virt. eigenvalues -- 0.65809 0.65936 0.66937 0.70124 0.79778 Alpha virt. eigenvalues -- 0.80756 0.90318 1.04908 1.08321 1.08568 Alpha virt. eigenvalues -- 1.10581 1.14192 1.19057 1.20725 1.24822 Alpha virt. eigenvalues -- 1.35405 1.39841 1.45902 1.68359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391524 0.408506 -0.095083 -0.036133 -0.227761 0.512411 2 C 0.408506 5.153611 0.533373 -0.055297 -0.036133 -0.042948 3 C -0.095083 0.533373 5.024593 0.533348 -0.095094 -0.037110 4 C -0.036133 -0.055297 0.533348 5.153262 0.408697 -0.042895 5 C -0.227761 -0.036133 -0.095094 0.408697 5.391526 0.512278 6 N 0.512411 -0.042948 -0.037110 -0.042895 0.512278 6.198193 7 H 0.003885 -0.024975 0.324380 -0.024995 0.003891 -0.000290 8 H 0.334613 -0.058090 0.004633 -0.001830 0.008542 -0.032769 9 H -0.013358 0.300365 -0.014901 0.004948 0.001578 0.003502 10 H 0.001581 0.004950 -0.014865 0.300394 -0.013399 0.003499 11 H 0.008550 -0.001831 0.004637 -0.058041 0.334642 -0.032749 12 H 0.006999 0.000563 0.000000 0.000013 -0.000729 0.002863 13 H 0.001163 0.000071 0.000001 -0.000008 -0.000279 -0.002862 14 H -0.000741 0.000013 0.000000 0.000556 0.007034 0.002942 15 H -0.000286 -0.000008 0.000001 0.000068 0.001170 -0.002911 7 8 9 10 11 12 1 C 0.003885 0.334613 -0.013358 0.001581 0.008550 0.006999 2 C -0.024975 -0.058090 0.300365 0.004950 -0.001831 0.000563 3 C 0.324380 0.004633 -0.014901 -0.014865 0.004637 0.000000 4 C -0.024995 -0.001830 0.004948 0.300394 -0.058041 0.000013 5 C 0.003891 0.008542 0.001578 -0.013399 0.334642 -0.000729 6 N -0.000290 -0.032769 0.003502 0.003499 -0.032749 0.002863 7 H 0.487506 -0.000080 -0.001731 -0.001734 -0.000080 0.000000 8 H -0.000080 0.501738 0.003509 0.000006 0.000029 -0.000316 9 H -0.001731 0.003509 0.488634 -0.000075 0.000006 0.000000 10 H -0.001734 0.000006 -0.000075 0.488609 0.003505 0.000000 11 H -0.000080 0.000029 0.000006 0.003505 0.501698 -0.000020 12 H 0.000000 -0.000316 0.000000 0.000000 -0.000020 0.544909 13 H 0.000000 0.001043 0.000001 0.000000 0.000005 0.392840 14 H 0.000000 -0.000021 0.000000 0.000000 -0.000338 0.002009 15 H 0.000000 0.000005 0.000000 0.000001 0.001003 -0.000036 13 14 15 1 C 0.001163 -0.000741 -0.000286 2 C 0.000071 0.000013 -0.000008 3 C 0.000001 0.000000 0.000001 4 C -0.000008 0.000556 0.000068 5 C -0.000279 0.007034 0.001170 6 N -0.002862 0.002942 -0.002911 7 H 0.000000 0.000000 0.000000 8 H 0.001043 -0.000021 0.000005 9 H 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000001 11 H 0.000005 -0.000338 0.001003 12 H 0.392840 0.002009 -0.000036 13 H 0.660008 -0.000043 -0.000118 14 H -0.000043 0.544817 0.392800 15 H -0.000118 0.392800 0.660454 Mulliken atomic charges: 1 1 C -0.295868 2 C -0.182171 3 C -0.167914 4 C -0.182087 5 C -0.295962 6 N -0.041153 7 H 0.234222 8 H 0.238987 9 H 0.227524 10 H 0.227529 11 H 0.238984 12 H 0.050904 13 H -0.051822 14 H 0.050971 15 H -0.052143 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056880 2 C 0.045353 3 C 0.066307 4 C 0.045442 5 C -0.056978 6 N -0.043244 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1116.2126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6212 Y= -0.0033 Z= 2.9041 Tot= 2.9698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7407 YY= -42.0434 ZZ= -38.4740 XY= 0.1737 XZ= 5.9552 YZ= 0.0408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6787 YY= -3.6240 ZZ= -0.0547 XY= 0.1737 XZ= 5.9552 YZ= 0.0408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -160.8032 YYY= -0.3305 ZZZ= 6.8257 XYY= -65.8881 XXY= 0.4569 XXZ= 9.4184 XZZ= -64.4994 YZZ= -0.1039 YYZ= -7.5754 XYZ= 0.1378 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -824.9311 YYYY= -45.3225 ZZZZ= -593.6661 XXXY= 0.4186 XXXZ= 37.3200 YYYX= -2.1531 YYYZ= -0.4403 ZZZX= 45.7803 ZZZY= -0.1334 XXYY= -176.6276 XXZZ= -254.7791 YYZZ= -117.7988 XXYZ= 0.2305 YYXZ= -2.3661 ZZXY= -0.2457 N-N= 2.269709477944D+02 E-N=-1.034237197394D+03 KE= 2.489874254419D+02 1\1\GINC-M62\FOpt\RB3LYP\LANL2DZ\C5H9N1\VNAMENSKIY\15-May-2008\0\\# B3 LYP/LANL2DZ OPT GEOM=ALLCHECK NOSYMM FREQ=RAMAN\\Title Card Required\\ 0,1\C,0.5108653148,-0.0164388005,-0.437369807\C,0.1692737402,-0.019482 1608,0.9289544877\C,1.2039007508,0.0010360286,1.8836552588\C,2.5385795 504,0.0237463455,1.4358246971\C,2.78566004,0.0249556319,0.0492261073\N ,1.794865157,0.0052908884,-0.8793986938\H,0.9766854679,-0.0006842864,2 .9466911072\H,-0.2571898301,-0.031750018,-1.2065841956\H,-0.8744591381 ,-0.0373576828,1.2293464259\H,3.3680167315,0.0400660681,2.1370120934\H ,3.8012196774,0.042038454,-0.3383924917\H,0.9751386471,0.0347651701,-3 .5187904536\H,0.4808432553,0.037761142,-4.0766903771\H,3.6046388602,-0 .0373636384,-2.9622537708\H,4.2789143064,-0.0431993626,-3.2802410763\\ Version=x86-Linux-G03RevB.05\HF=-250.5901739\RMSD=2.819e-09\RMSF=2.542 e-05\Dipole=-0.2444044,-0.00131,1.1425561\PG=C01 [X(C5H9N1)]\\@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 21 minutes 36.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu May 15 18:16:55 2008. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: pyridine4H.chk Charge = 0 Multiplicity = 1 C,0,0.5108653148,-0.0164388005,-0.437369807 C,0,0.1692737402,-0.0194821608,0.9289544877 C,0,1.2039007508,0.0010360286,1.8836552588 C,0,2.5385795504,0.0237463455,1.4358246971 C,0,2.78566004,0.0249556319,0.0492261073 N,0,1.794865157,0.0052908884,-0.8793986938 H,0,0.9766854679,-0.0006842864,2.9466911072 H,0,-0.2571898301,-0.031750018,-1.2065841956 H,0,-0.8744591381,-0.0373576828,1.2293464259 H,0,3.3680167315,0.0400660681,2.1370120934 H,0,3.8012196774,0.042038454,-0.3383924917 H,0,0.9751386471,0.0347651701,-3.5187904536 H,0,0.4808432553,0.037761142,-4.0766903771 H,0,3.6046388602,-0.0373636384,-2.9622537708 H,0,4.2789143064,-0.0431993626,-3.2802410763 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4084 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3581 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.408 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.408 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.087 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4084 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0862 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3581 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0872 calculate D2E/DX2 analytically ! ! R12 R(6,12) 2.7639 calculate D2E/DX2 analytically ! ! R13 R(6,13) 3.4569 calculate D2E/DX2 analytically ! ! R14 R(6,14) 2.7596 calculate D2E/DX2 analytically ! ! R15 R(6,15) 3.455 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.0307 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.001 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 115.9683 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6571 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.0905 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 121.2523 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.7603 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.6291 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.6106 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.6488 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.249 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.1022 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 123.0365 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.9911 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 115.9724 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 117.8666 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 91.7525 calculate D2E/DX2 analytically ! ! A18 A(1,6,13) 86.664 calculate D2E/DX2 analytically ! ! A19 A(1,6,14) 149.9308 calculate D2E/DX2 analytically ! ! A20 A(1,6,15) 154.9142 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 150.3641 calculate D2E/DX2 analytically ! ! A22 A(5,6,13) 155.449 calculate D2E/DX2 analytically ! ! A23 A(5,6,14) 92.1701 calculate D2E/DX2 analytically ! ! A24 A(5,6,15) 87.1812 calculate D2E/DX2 analytically ! ! A25 A(12,6,13) 5.0885 calculate D2E/DX2 analytically ! ! A26 A(12,6,14) 58.2579 calculate D2E/DX2 analytically ! ! A27 A(12,6,15) 63.2434 calculate D2E/DX2 analytically ! ! A28 A(13,6,14) 63.3428 calculate D2E/DX2 analytically ! ! A29 A(13,6,15) 68.3289 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 4.9889 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0063 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.995 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0022 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0054 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -178.9683 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,13) -178.959 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) 177.0952 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,15) 176.5901 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,5) 179.9973 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,12) 1.0345 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,13) 1.0438 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,14) -2.9021 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) -3.4072 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0015 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.9977 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) 179.9997 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) 0.0036 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.0036 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,10) 179.9991 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,5) 179.9926 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,10) -0.0047 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0046 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) -179.9945 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) -179.9981 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) 0.0029 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) -0.0001 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,12) 177.9031 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,13) 177.485 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,14) -178.5468 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,15) -178.5556 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 179.999 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -2.0978 calculate D2E/DX2 analytically ! ! D34 D(11,5,6,13) -2.5159 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,14) 1.4523 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,15) 1.4435 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510865 -0.016439 -0.437370 2 6 0 0.169274 -0.019482 0.928954 3 6 0 1.203901 0.001036 1.883655 4 6 0 2.538580 0.023746 1.435825 5 6 0 2.785660 0.024956 0.049226 6 7 0 1.794865 0.005291 -0.879399 7 1 0 0.976685 -0.000684 2.946691 8 1 0 -0.257190 -0.031750 -1.206584 9 1 0 -0.874459 -0.037358 1.229346 10 1 0 3.368017 0.040066 2.137012 11 1 0 3.801220 0.042038 -0.338392 12 1 0 0.975139 0.034765 -3.518790 13 1 0 0.480843 0.037761 -4.076690 14 1 0 3.604639 -0.037364 -2.962254 15 1 0 4.278914 -0.043199 -3.280241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408381 0.000000 3 C 2.422346 1.407952 0.000000 4 C 2.760815 2.423303 1.407990 0.000000 5 C 2.326624 2.760684 2.422326 1.408441 0.000000 6 N 1.358130 2.431728 2.825548 2.431812 1.358089 7 H 3.416007 2.173368 1.087049 2.173207 3.415897 8 H 1.087122 2.177739 3.418397 3.847302 3.292296 9 H 2.167373 1.086247 2.179260 3.419825 3.846172 10 H 3.846290 3.419782 2.179246 1.086230 2.167537 11 H 3.292362 3.847205 3.418368 2.177715 1.087153 12 H 3.116621 4.520486 5.407392 5.195448 4.001103 13 H 3.639848 5.015659 6.004155 5.884072 4.726048 14 H 3.993358 5.190718 5.408128 4.525849 3.121477 15 H 4.720257 5.882774 6.010282 5.027377 3.649631 6 7 8 9 10 6 N 0.000000 7 H 3.912597 0.000000 8 H 2.078305 4.332795 0.000000 9 H 3.402046 2.525342 2.512929 0.000000 10 H 3.402168 2.525016 4.932232 4.339177 0.000000 11 H 2.078340 4.332620 4.150890 4.932148 2.513025 12 H 2.763912 6.465579 2.620946 5.096177 6.141172 13 H 3.456932 7.040968 2.964293 5.476907 6.851706 14 H 2.759599 6.467079 4.242184 6.134479 5.105340 15 H 3.454981 7.048490 4.987627 6.847895 5.493933 11 12 13 14 15 11 H 0.000000 12 H 4.254611 0.000000 13 H 4.999979 0.745379 0.000000 14 H 2.632413 2.688718 3.317486 0.000000 15 H 2.981599 3.313294 3.881524 0.745518 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2037124 3.3452213 2.0365019 Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9709477944 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Initial guess read from the checkpoint file: pyridine4H.chk Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590173929 A.U. after 1 cycles Convg = 0.2094D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 23 NVA= 49 NVB= 49 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3859448. There are 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 37 vectors were produced by pass 4. 16 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 235 with in-core refinement. Isotropic polarizability for W= 0.000000 57.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34203 -10.23837 -10.23835 -10.22675 -10.21782 Alpha occ. eigenvalues -- -10.21780 -0.95512 -0.81537 -0.77410 -0.64065 Alpha occ. eigenvalues -- -0.63845 -0.53856 -0.48960 -0.48301 -0.44420 Alpha occ. eigenvalues -- -0.42176 -0.40641 -0.40380 -0.40324 -0.37635 Alpha occ. eigenvalues -- -0.29665 -0.27563 -0.25515 Alpha virt. eigenvalues -- -0.03966 -0.02802 0.10720 0.11744 0.13947 Alpha virt. eigenvalues -- 0.14198 0.14419 0.16729 0.17555 0.18595 Alpha virt. eigenvalues -- 0.23132 0.23301 0.26617 0.27923 0.28757 Alpha virt. eigenvalues -- 0.32730 0.34385 0.35038 0.36086 0.37689 Alpha virt. eigenvalues -- 0.40551 0.41323 0.43623 0.43642 0.45340 Alpha virt. eigenvalues -- 0.48705 0.50639 0.56376 0.61414 0.62949 Alpha virt. eigenvalues -- 0.65809 0.65936 0.66937 0.70124 0.79778 Alpha virt. eigenvalues -- 0.80756 0.90318 1.04908 1.08321 1.08568 Alpha virt. eigenvalues -- 1.10581 1.14192 1.19057 1.20725 1.24822 Alpha virt. eigenvalues -- 1.35405 1.39841 1.45902 1.68359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391524 0.408506 -0.095083 -0.036133 -0.227761 0.512411 2 C 0.408506 5.153611 0.533373 -0.055297 -0.036133 -0.042948 3 C -0.095083 0.533373 5.024593 0.533348 -0.095094 -0.037110 4 C -0.036133 -0.055297 0.533348 5.153262 0.408697 -0.042895 5 C -0.227761 -0.036133 -0.095094 0.408697 5.391527 0.512278 6 N 0.512411 -0.042948 -0.037110 -0.042895 0.512278 6.198193 7 H 0.003885 -0.024975 0.324380 -0.024995 0.003891 -0.000290 8 H 0.334613 -0.058090 0.004633 -0.001830 0.008542 -0.032769 9 H -0.013358 0.300365 -0.014901 0.004948 0.001578 0.003502 10 H 0.001581 0.004950 -0.014865 0.300394 -0.013399 0.003499 11 H 0.008550 -0.001831 0.004637 -0.058041 0.334642 -0.032749 12 H 0.006999 0.000563 0.000000 0.000013 -0.000729 0.002863 13 H 0.001163 0.000071 0.000001 -0.000008 -0.000279 -0.002862 14 H -0.000741 0.000013 0.000000 0.000556 0.007034 0.002942 15 H -0.000286 -0.000008 0.000001 0.000068 0.001170 -0.002911 7 8 9 10 11 12 1 C 0.003885 0.334613 -0.013358 0.001581 0.008550 0.006999 2 C -0.024975 -0.058090 0.300365 0.004950 -0.001831 0.000563 3 C 0.324380 0.004633 -0.014901 -0.014865 0.004637 0.000000 4 C -0.024995 -0.001830 0.004948 0.300394 -0.058041 0.000013 5 C 0.003891 0.008542 0.001578 -0.013399 0.334642 -0.000729 6 N -0.000290 -0.032769 0.003502 0.003499 -0.032749 0.002863 7 H 0.487506 -0.000080 -0.001731 -0.001734 -0.000080 0.000000 8 H -0.000080 0.501738 0.003509 0.000006 0.000029 -0.000316 9 H -0.001731 0.003509 0.488634 -0.000075 0.000006 0.000000 10 H -0.001734 0.000006 -0.000075 0.488609 0.003505 0.000000 11 H -0.000080 0.000029 0.000006 0.003505 0.501698 -0.000020 12 H 0.000000 -0.000316 0.000000 0.000000 -0.000020 0.544909 13 H 0.000000 0.001043 0.000001 0.000000 0.000005 0.392840 14 H 0.000000 -0.000021 0.000000 0.000000 -0.000338 0.002009 15 H 0.000000 0.000005 0.000000 0.000001 0.001003 -0.000036 13 14 15 1 C 0.001163 -0.000741 -0.000286 2 C 0.000071 0.000013 -0.000008 3 C 0.000001 0.000000 0.000001 4 C -0.000008 0.000556 0.000068 5 C -0.000279 0.007034 0.001170 6 N -0.002862 0.002942 -0.002911 7 H 0.000000 0.000000 0.000000 8 H 0.001043 -0.000021 0.000005 9 H 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000001 11 H 0.000005 -0.000338 0.001003 12 H 0.392840 0.002009 -0.000036 13 H 0.660008 -0.000043 -0.000118 14 H -0.000043 0.544817 0.392800 15 H -0.000118 0.392800 0.660454 Mulliken atomic charges: 1 1 C -0.295868 2 C -0.182171 3 C -0.167914 4 C -0.182087 5 C -0.295962 6 N -0.041153 7 H 0.234222 8 H 0.238987 9 H 0.227524 10 H 0.227529 11 H 0.238984 12 H 0.050904 13 H -0.051822 14 H 0.050971 15 H -0.052143 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056881 2 C 0.045353 3 C 0.066307 4 C 0.045442 5 C -0.056978 6 N -0.043244 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.135111 2 C -0.108219 3 C 0.061152 4 C -0.108209 5 C 0.135202 6 N -0.369504 7 H 0.046502 8 H 0.041181 9 H 0.048881 10 H 0.048881 11 H 0.041054 12 H 0.067138 13 H -0.053197 14 H 0.067687 15 H -0.053660 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.176291 2 C -0.059337 3 C 0.107654 4 C -0.059328 5 C 0.176256 6 N -0.341536 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1116.2126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6212 Y= -0.0033 Z= 2.9041 Tot= 2.9698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7407 YY= -42.0434 ZZ= -38.4740 XY= 0.1737 XZ= 5.9552 YZ= 0.0408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6787 YY= -3.6240 ZZ= -0.0546 XY= 0.1737 XZ= 5.9552 YZ= 0.0408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -160.8032 YYY= -0.3305 ZZZ= 6.8257 XYY= -65.8881 XXY= 0.4569 XXZ= 9.4184 XZZ= -64.4994 YZZ= -0.1039 YYZ= -7.5754 XYZ= 0.1378 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -824.9312 YYYY= -45.3225 ZZZZ= -593.6661 XXXY= 0.4186 XXXZ= 37.3200 YYYX= -2.1531 YYYZ= -0.4403 ZZZX= 45.7803 ZZZY= -0.1334 XXYY= -176.6276 XXZZ= -254.7791 YYZZ= -117.7988 XXYZ= 0.2305 YYXZ= -2.3661 ZZXY= -0.2457 N-N= 2.269709477944D+02 E-N=-1.034237196956D+03 KE= 2.489874252575D+02 Exact polarizability: 75.994 0.687 23.094 0.434 0.113 73.918 Approx polarizability: 120.989 1.350 29.163 1.167 0.196 115.615 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 7860. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077168 -0.000009352 -0.000018458 2 6 -0.000056491 0.000004174 -0.000030264 3 6 0.000027116 -0.000001581 0.000022666 4 6 0.000004544 0.000007103 0.000010804 5 6 -0.000019739 0.000010448 -0.000009244 6 7 -0.000007448 -0.000015018 -0.000024647 7 1 -0.000013438 0.000002431 -0.000000355 8 1 -0.000020802 0.000008382 0.000004835 9 1 0.000005199 -0.000000173 0.000007075 10 1 0.000004278 -0.000000866 -0.000007241 11 1 0.000003230 -0.000013651 0.000012198 12 1 0.000001279 0.000001275 0.000001350 13 1 -0.000001863 0.000000055 0.000014499 14 1 0.000069463 0.000009117 -0.000035908 15 1 -0.000072496 -0.000002346 0.000052692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077168 RMS 0.000025421 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9709477944 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 227.2286627622 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590771478 A.U. after 9 cycles Convg = 0.9769D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 23 NVA= 49 NVB= 49 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3857807. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 57.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34772 -10.24516 -10.24265 -10.23177 -10.22439 Alpha occ. eigenvalues -- -10.22167 -0.96067 -0.82059 -0.77950 -0.64607 Alpha occ. eigenvalues -- -0.64371 -0.54387 -0.49500 -0.48828 -0.44960 Alpha occ. eigenvalues -- -0.42897 -0.41505 -0.40923 -0.40845 -0.38168 Alpha occ. eigenvalues -- -0.30196 -0.28100 -0.26105 Alpha virt. eigenvalues -- -0.04499 -0.03342 0.09941 0.11210 0.13386 Alpha virt. eigenvalues -- 0.13568 0.13982 0.16147 0.16998 0.18013 Alpha virt. eigenvalues -- 0.22461 0.22835 0.26118 0.27421 0.28217 Alpha virt. eigenvalues -- 0.32119 0.33851 0.34515 0.35526 0.37213 Alpha virt. eigenvalues -- 0.40014 0.40775 0.43098 0.43147 0.44793 Alpha virt. eigenvalues -- 0.48157 0.50104 0.55849 0.60899 0.62369 Alpha virt. eigenvalues -- 0.65160 0.65341 0.66375 0.69576 0.79007 Alpha virt. eigenvalues -- 0.80098 0.89700 1.04424 1.07668 1.08136 Alpha virt. eigenvalues -- 1.10052 1.13669 1.18538 1.20198 1.24034 Alpha virt. eigenvalues -- 1.34717 1.39204 1.45406 1.67790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385512 0.410756 -0.093929 -0.035932 -0.227840 0.512098 2 C 0.410756 5.141586 0.533553 -0.055088 -0.036189 -0.042639 3 C -0.093929 0.533553 5.023157 0.532923 -0.096075 -0.037082 4 C -0.035932 -0.055088 0.532923 5.162320 0.407921 -0.043677 5 C -0.227840 -0.036189 -0.096075 0.407921 5.397499 0.512747 6 N 0.512098 -0.042639 -0.037082 -0.043677 0.512747 6.200127 7 H 0.003945 -0.023972 0.324803 -0.026034 0.003856 -0.000289 8 H 0.335857 -0.056636 0.004662 -0.001754 0.008266 -0.032659 9 H -0.013389 0.303109 -0.015455 0.004920 0.001581 0.003462 10 H 0.001559 0.004976 -0.014006 0.297903 -0.013725 0.003553 11 H 0.008718 -0.001890 0.004642 -0.058902 0.332902 -0.032992 12 H 0.006779 0.000548 0.000000 0.000012 -0.000729 0.002823 13 H 0.001064 0.000065 0.000001 -0.000008 -0.000272 -0.002804 14 H -0.000713 0.000015 0.000000 0.000563 0.007112 0.003276 15 H -0.000292 -0.000008 0.000001 0.000068 0.001176 -0.003016 7 8 9 10 11 12 1 C 0.003945 0.335857 -0.013389 0.001559 0.008718 0.006779 2 C -0.023972 -0.056636 0.303109 0.004976 -0.001890 0.000548 3 C 0.324803 0.004662 -0.015455 -0.014006 0.004642 0.000000 4 C -0.026034 -0.001754 0.004920 0.297903 -0.058902 0.000012 5 C 0.003856 0.008266 0.001581 -0.013725 0.332902 -0.000729 6 N -0.000289 -0.032659 0.003462 0.003553 -0.032992 0.002823 7 H 0.485368 -0.000078 -0.001763 -0.001726 -0.000082 0.000000 8 H -0.000078 0.493230 0.003258 0.000006 0.000027 -0.000274 9 H -0.001763 0.003258 0.478852 -0.000075 0.000006 0.000000 10 H -0.001726 0.000006 -0.000075 0.496683 0.003742 0.000000 11 H -0.000082 0.000027 0.000006 0.003742 0.512315 -0.000019 12 H 0.000000 -0.000274 0.000000 0.000000 -0.000019 0.551384 13 H 0.000000 0.001028 0.000001 0.000000 0.000005 0.393350 14 H 0.000000 -0.000022 0.000000 -0.000001 -0.000423 0.002019 15 H 0.000000 0.000005 0.000000 0.000001 0.001030 -0.000059 13 14 15 1 C 0.001064 -0.000713 -0.000292 2 C 0.000065 0.000015 -0.000008 3 C 0.000001 0.000000 0.000001 4 C -0.000008 0.000563 0.000068 5 C -0.000272 0.007112 0.001176 6 N -0.002804 0.003276 -0.003016 7 H 0.000000 0.000000 0.000000 8 H 0.001028 -0.000022 0.000005 9 H 0.000001 0.000000 0.000000 10 H 0.000000 -0.000001 0.000001 11 H 0.000005 -0.000423 0.001030 12 H 0.393350 0.002019 -0.000059 13 H 0.652783 -0.000024 -0.000117 14 H -0.000024 0.536115 0.391973 15 H -0.000117 0.391973 0.671047 Mulliken atomic charges: 1 1 C -0.294193 2 C -0.178187 3 C -0.167196 4 C -0.185234 5 C -0.298229 6 N -0.042929 7 H 0.235972 8 H 0.245081 9 H 0.235493 10 H 0.221110 11 H 0.230920 12 H 0.044165 13 H -0.045073 14 H 0.060108 15 H -0.061809 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049112 2 C 0.057307 3 C 0.068776 4 C 0.035876 5 C -0.067309 6 N -0.045538 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.136714 2 C -0.104865 3 C 0.061716 4 C -0.110357 5 C 0.132103 6 N -0.371672 7 H 0.048205 8 H 0.047326 9 H 0.056783 10 H 0.042591 11 H 0.033315 12 H 0.060737 13 H -0.046728 14 H 0.077809 15 H -0.063678 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.184040 2 C -0.048082 3 C 0.109921 4 C -0.067766 5 C 0.165418 6 N -0.343532 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1117.0834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9862 Y= -0.0066 Z= 2.9020 Tot= 3.0650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9470 YY= -42.0420 ZZ= -38.4403 XY= 0.1690 XZ= 5.9646 YZ= 0.0364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8628 YY= -3.2323 ZZ= 0.3695 XY= 0.1690 XZ= 5.9646 YZ= 0.0364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -166.0003 YYY= -0.3384 ZZZ= 6.5604 XYY= -66.1181 XXY= 0.4394 XXZ= 9.8642 XZZ= -65.8677 YZZ= -0.1001 YYZ= -7.5764 XYZ= 0.1259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.4846 YYYY= -45.3163 ZZZZ= -591.9169 XXXY= 0.3802 XXXZ= 40.3479 YYYX= -2.1657 YYYZ= -0.4474 ZZZX= 47.6506 ZZZY= -0.1967 XXYY= -177.3534 XXZZ= -260.4211 YYZZ= -117.7883 XXYZ= 0.1656 YYXZ= -2.4288 ZZXY= -0.2295 N-N= 2.272286627622D+02 E-N=-1.034495633179D+03 KE= 2.489869937531D+02 Exact polarizability: 75.995 0.686 23.090 0.420 0.115 73.945 Approx polarizability: 120.949 1.349 29.160 1.235 0.198 115.663 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000311663 -0.000020076 -0.000492003 2 6 -0.000127785 0.000001031 0.000320061 3 6 -0.000163800 -0.000008793 0.000066760 4 6 0.000187651 0.000005595 -0.000455881 5 6 -0.000605029 -0.000001071 0.000418855 6 7 0.000792098 -0.000014721 -0.000027682 7 1 -0.000181086 0.000004285 -0.000078393 8 1 0.000047212 0.000014531 0.000206703 9 1 0.000169043 0.000008076 -0.000104915 10 1 0.000062169 0.000006131 0.000199888 11 1 0.000217272 -0.000005401 -0.000089945 12 1 -0.000093011 0.000002692 -0.000059223 13 1 0.000073244 -0.000000537 0.000025566 14 1 -0.000111870 0.000011902 0.000049490 15 1 0.000045554 -0.000003646 0.000020717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792098 RMS 0.000219164 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9709477944 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 226.7132328265 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.589847755 A.U. after 9 cycles Convg = 0.9462D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 23 NVA= 49 NVB= 49 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3857807. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 57.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.33637 -10.23408 -10.23161 -10.22174 -10.21397 Alpha occ. eigenvalues -- -10.21127 -0.94960 -0.81021 -0.76872 -0.63528 Alpha occ. eigenvalues -- -0.63322 -0.53333 -0.48429 -0.47776 -0.43882 Alpha occ. eigenvalues -- -0.41588 -0.40181 -0.39828 -0.39280 -0.37090 Alpha occ. eigenvalues -- -0.29138 -0.27026 -0.24927 Alpha virt. eigenvalues -- -0.03433 -0.02268 0.11429 0.12280 0.14356 Alpha virt. eigenvalues -- 0.14595 0.15047 0.17415 0.18078 0.19319 Alpha virt. eigenvalues -- 0.23601 0.23935 0.27109 0.28469 0.29275 Alpha virt. eigenvalues -- 0.33352 0.34920 0.35559 0.36610 0.38189 Alpha virt. eigenvalues -- 0.41088 0.41857 0.44137 0.44183 0.45887 Alpha virt. eigenvalues -- 0.49255 0.51176 0.56903 0.61920 0.63533 Alpha virt. eigenvalues -- 0.66446 0.66530 0.67506 0.70677 0.80461 Alpha virt. eigenvalues -- 0.81512 0.90937 1.05376 1.08789 1.09143 Alpha virt. eigenvalues -- 1.11156 1.14666 1.19611 1.21263 1.25580 Alpha virt. eigenvalues -- 1.36111 1.40491 1.46410 1.68929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397954 0.406049 -0.096231 -0.036343 -0.227743 0.512655 2 C 0.406049 5.166279 0.533039 -0.055499 -0.036080 -0.043245 3 C -0.096231 0.533039 5.026250 0.533617 -0.094119 -0.037131 4 C -0.036343 -0.055499 0.533617 5.144636 0.409318 -0.042112 5 C -0.227743 -0.036080 -0.094119 0.409318 5.386015 0.511773 6 N 0.512655 -0.043245 -0.037131 -0.042112 0.511773 6.196233 7 H 0.003825 -0.025995 0.323940 -0.023948 0.003928 -0.000291 8 H 0.333249 -0.059580 0.004601 -0.001908 0.008822 -0.032866 9 H -0.013311 0.297387 -0.014302 0.004974 0.001575 0.003541 10 H 0.001602 0.004923 -0.015684 0.302729 -0.013079 0.003446 11 H 0.008383 -0.001773 0.004630 -0.057180 0.336188 -0.032491 12 H 0.007214 0.000577 0.000000 0.000014 -0.000728 0.002904 13 H 0.001263 0.000077 0.000001 -0.000008 -0.000286 -0.002920 14 H -0.000768 0.000012 0.000000 0.000550 0.006960 0.002621 15 H -0.000281 -0.000008 0.000001 0.000068 0.001161 -0.002809 7 8 9 10 11 12 1 C 0.003825 0.333249 -0.013311 0.001602 0.008383 0.007214 2 C -0.025995 -0.059580 0.297387 0.004923 -0.001773 0.000577 3 C 0.323940 0.004601 -0.014302 -0.015684 0.004630 0.000000 4 C -0.023948 -0.001908 0.004974 0.302729 -0.057180 0.000014 5 C 0.003928 0.008822 0.001575 -0.013079 0.336188 -0.000728 6 N -0.000291 -0.032866 0.003541 0.003446 -0.032491 0.002904 7 H 0.489654 -0.000083 -0.001695 -0.001740 -0.000078 0.000000 8 H -0.000083 0.510397 0.003770 0.000006 0.000030 -0.000358 9 H -0.001695 0.003770 0.498617 -0.000076 0.000006 0.000000 10 H -0.001740 0.000006 -0.000076 0.480671 0.003277 0.000000 11 H -0.000078 0.000030 0.000006 0.003277 0.491294 -0.000020 12 H 0.000000 -0.000358 0.000000 0.000000 -0.000020 0.538481 13 H 0.000000 0.001058 0.000001 0.000000 0.000005 0.392285 14 H 0.000000 -0.000019 0.000000 0.000000 -0.000256 0.002005 15 H 0.000000 0.000005 0.000000 0.000001 0.000978 -0.000013 13 14 15 1 C 0.001263 -0.000768 -0.000281 2 C 0.000077 0.000012 -0.000008 3 C 0.000001 0.000000 0.000001 4 C -0.000008 0.000550 0.000068 5 C -0.000286 0.006960 0.001161 6 N -0.002920 0.002621 -0.002809 7 H 0.000000 0.000000 0.000000 8 H 0.001058 -0.000019 0.000005 9 H 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000001 11 H 0.000005 -0.000256 0.000978 12 H 0.392285 0.002005 -0.000013 13 H 0.667276 -0.000063 -0.000119 14 H -0.000063 0.553616 0.393519 15 H -0.000119 0.393519 0.649978 Mulliken atomic charges: 1 1 C -0.297517 2 C -0.186163 3 C -0.168614 4 C -0.178908 5 C -0.293704 6 N -0.039307 7 H 0.232483 8 H 0.232874 9 H 0.219513 10 H 0.233924 11 H 0.247007 12 H 0.057639 13 H -0.058569 14 H 0.041823 15 H -0.042481 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064643 2 C 0.033350 3 C 0.063869 4 C 0.055016 5 C -0.046696 6 N -0.040896 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.133303 2 C -0.111549 3 C 0.060529 4 C -0.105961 5 C 0.137996 6 N -0.367332 7 H 0.044832 8 H 0.035236 9 H 0.040954 10 H 0.055170 11 H 0.049052 12 H 0.073695 13 H -0.059829 14 H 0.057926 15 H -0.044021 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.168539 2 C -0.070595 3 C 0.105361 4 C -0.050791 5 C 0.187047 6 N -0.339561 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1115.3466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2562 Y= 0.0000 Z= 2.9062 Tot= 2.9175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.5385 YY= -42.0456 ZZ= -38.5091 XY= 0.1785 XZ= 5.9467 YZ= 0.0451 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4926 YY= -4.0145 ZZ= -0.4781 XY= 0.1785 XZ= 5.9467 YZ= 0.0451 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -155.6254 YYY= -0.3227 ZZZ= 7.0923 XYY= -65.6594 XXY= 0.4743 XXZ= 8.9748 XZZ= -63.1344 YZZ= -0.1076 YYZ= -7.5746 XYZ= 0.1497 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.4870 YYYY= -45.3313 ZZZZ= -595.4348 XXXY= 0.4566 XXXZ= 34.3059 YYYX= -2.1405 YYYZ= -0.4332 ZZZX= 43.9178 ZZZY= -0.0702 XXYY= -175.9081 XXZZ= -249.1605 YYZZ= -117.8126 XXYZ= 0.2952 YYXZ= -2.3028 ZZXY= -0.2618 N-N= 2.267132328265D+02 E-N=-1.033978140425D+03 KE= 2.489877746690D+02 Exact polarizability: 75.983 0.688 23.097 0.449 0.111 73.886 Approx polarizability: 121.044 1.352 29.169 1.095 0.193 115.575 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466526 0.000001633 0.000443368 2 6 0.000007470 0.000007829 -0.000377192 3 6 0.000220948 0.000005819 -0.000015387 4 6 -0.000179622 0.000008084 0.000485576 5 6 0.000572509 0.000021649 -0.000448204 6 7 -0.000805317 -0.000015413 -0.000022690 7 1 0.000151455 0.000000555 0.000081084 8 1 -0.000108478 0.000001957 -0.000207598 9 1 -0.000194600 -0.000008985 0.000126797 10 1 -0.000031874 -0.000007491 -0.000202706 11 1 -0.000177757 -0.000021456 0.000106395 12 1 0.000112300 -0.000000249 0.000061224 13 1 -0.000093975 0.000000696 0.000004411 14 1 0.000225991 0.000006493 -0.000118035 15 1 -0.000165575 -0.000001120 0.000082956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000805317 RMS 0.000230975 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9709477944 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 226.9713913718 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590217638 A.U. after 9 cycles Convg = 0.3850D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 23 NVA= 49 NVB= 49 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3857807. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 57.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34205 -10.23841 -10.23834 -10.22676 -10.21786 Alpha occ. eigenvalues -- -10.21779 -0.95514 -0.81539 -0.77411 -0.64066 Alpha occ. eigenvalues -- -0.63847 -0.53857 -0.48961 -0.48302 -0.44421 Alpha occ. eigenvalues -- -0.42177 -0.40643 -0.40381 -0.40323 -0.37636 Alpha occ. eigenvalues -- -0.29667 -0.27565 -0.25517 Alpha virt. eigenvalues -- -0.03967 -0.02804 0.10720 0.11741 0.13946 Alpha virt. eigenvalues -- 0.14197 0.14418 0.16728 0.17553 0.18594 Alpha virt. eigenvalues -- 0.23127 0.23297 0.26615 0.27921 0.28754 Alpha virt. eigenvalues -- 0.32717 0.34395 0.35041 0.36081 0.37681 Alpha virt. eigenvalues -- 0.40550 0.41329 0.43630 0.43645 0.45341 Alpha virt. eigenvalues -- 0.48703 0.50639 0.56376 0.61413 0.62948 Alpha virt. eigenvalues -- 0.65800 0.65939 0.66943 0.70123 0.79777 Alpha virt. eigenvalues -- 0.80755 0.90317 1.04907 1.08319 1.08567 Alpha virt. eigenvalues -- 1.10580 1.14191 1.19056 1.20724 1.24822 Alpha virt. eigenvalues -- 1.35405 1.39841 1.45901 1.68358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391516 0.408532 -0.095089 -0.036143 -0.227761 0.512351 2 C 0.408532 5.153570 0.533326 -0.055342 -0.036151 -0.042946 3 C -0.095089 0.533326 5.024817 0.533301 -0.095157 -0.037117 4 C -0.036143 -0.055342 0.533301 5.153694 0.408591 -0.042925 5 C -0.227761 -0.036151 -0.095157 0.408591 5.391825 0.512279 6 N 0.512351 -0.042946 -0.037117 -0.042925 0.512279 6.198270 7 H 0.003885 -0.024954 0.324377 -0.025012 0.003889 -0.000290 8 H 0.334642 -0.058067 0.004632 -0.001829 0.008538 -0.032761 9 H -0.013350 0.300408 -0.014921 0.004945 0.001578 0.003502 10 H 0.001580 0.004949 -0.014862 0.300340 -0.013393 0.003501 11 H 0.008554 -0.001832 0.004636 -0.058068 0.334610 -0.032749 12 H 0.006991 0.000562 0.000000 0.000013 -0.000727 0.002873 13 H 0.001160 0.000071 0.000001 -0.000008 -0.000279 -0.002863 14 H -0.000743 0.000013 0.000000 0.000557 0.007040 0.002930 15 H -0.000287 -0.000008 0.000001 0.000069 0.001174 -0.002910 7 8 9 10 11 12 1 C 0.003885 0.334642 -0.013350 0.001580 0.008554 0.006991 2 C -0.024954 -0.058067 0.300408 0.004949 -0.001832 0.000562 3 C 0.324377 0.004632 -0.014921 -0.014862 0.004636 0.000000 4 C -0.025012 -0.001829 0.004945 0.300340 -0.058068 0.000013 5 C 0.003889 0.008538 0.001578 -0.013393 0.334610 -0.000727 6 N -0.000290 -0.032761 0.003502 0.003501 -0.032749 0.002873 7 H 0.487463 -0.000080 -0.001729 -0.001732 -0.000080 0.000000 8 H -0.000080 0.501543 0.003505 0.000006 0.000029 -0.000318 9 H -0.001729 0.003505 0.488443 -0.000075 0.000006 0.000000 10 H -0.001732 0.000006 -0.000075 0.488745 0.003511 0.000000 11 H -0.000080 0.000029 0.000006 0.003511 0.501861 -0.000020 12 H 0.000000 -0.000318 0.000000 0.000000 -0.000020 0.544888 13 H 0.000000 0.001042 0.000001 0.000000 0.000005 0.392836 14 H 0.000000 -0.000021 0.000000 0.000000 -0.000335 0.002009 15 H 0.000000 0.000005 0.000000 0.000001 0.001003 -0.000035 13 14 15 1 C 0.001160 -0.000743 -0.000287 2 C 0.000071 0.000013 -0.000008 3 C 0.000001 0.000000 0.000001 4 C -0.000008 0.000557 0.000069 5 C -0.000279 0.007040 0.001174 6 N -0.002863 0.002930 -0.002910 7 H 0.000000 0.000000 0.000000 8 H 0.001042 -0.000021 0.000005 9 H 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000001 11 H 0.000005 -0.000335 0.001003 12 H 0.392836 0.002009 -0.000035 13 H 0.660063 -0.000044 -0.000118 14 H -0.000044 0.544869 0.392808 15 H -0.000118 0.392808 0.660358 Mulliken atomic charges: 1 1 C -0.295838 2 C -0.182130 3 C -0.167945 4 C -0.182183 5 C -0.296057 6 N -0.041145 7 H 0.234263 8 H 0.239133 9 H 0.227688 10 H 0.227430 11 H 0.238869 12 H 0.050926 13 H -0.051868 14 H 0.050917 15 H -0.052060 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056706 2 C 0.045558 3 C 0.066318 4 C 0.045247 5 C -0.057188 6 N -0.043230 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.135010 2 C -0.108171 3 C 0.061130 4 C -0.108264 5 C 0.134991 6 N -0.369522 7 H 0.046544 8 H 0.041429 9 H 0.049042 10 H 0.048782 11 H 0.041077 12 H 0.067287 13 H -0.053339 14 H 0.067735 15 H -0.053731 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.176439 2 C -0.059129 3 C 0.107674 4 C -0.059482 5 C 0.176068 6 N -0.341570 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1116.2205 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6245 Y= -0.1143 Z= 2.9035 Tot= 2.9721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7493 YY= -42.0446 ZZ= -38.4747 XY= 0.0076 XZ= 5.9503 YZ= -0.0161 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6736 YY= -3.6217 ZZ= -0.0518 XY= 0.0076 XZ= 5.9503 YZ= -0.0161 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -160.8336 YYY= -0.5136 ZZZ= 6.8244 XYY= -65.8975 XXY= 0.0087 XXZ= 9.3992 XZZ= -64.4996 YZZ= -0.3321 YYZ= -7.5771 XYZ= 0.0527 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -825.0230 YYYY= -45.3265 ZZZZ= -593.6877 XXXY= -0.8477 XXXZ= 37.2340 YYYX= -2.4260 YYYZ= -0.5396 ZZZX= 45.7334 ZZZY= -0.4637 XXYY= -176.6549 XXZZ= -254.7625 YYZZ= -117.8025 XXYZ= -0.0028 YYXZ= -2.3735 ZZXY= -0.5870 N-N= 2.269713913718D+02 E-N=-1.034237519334D+03 KE= 2.489873705518D+02 Exact polarizability: 75.985 0.684 23.094 0.438 0.129 73.913 Approx polarizability: 120.989 1.343 29.164 1.170 0.230 115.617 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065815 0.000126825 -0.000025132 2 6 -0.000059413 0.000229293 -0.000022274 3 6 0.000020413 0.000220114 0.000019269 4 6 0.000000417 0.000232583 0.000002237 5 6 -0.000031481 0.000146971 -0.000001775 6 7 -0.000004336 0.000473065 -0.000026140 7 1 -0.000011709 -0.000284734 0.000000317 8 1 -0.000015272 -0.000257001 0.000008543 9 1 0.000012743 -0.000315864 0.000005396 10 1 0.000012172 -0.000316362 -0.000002590 11 1 0.000012165 -0.000278941 0.000009200 12 1 0.000002254 -0.000059750 0.000002317 13 1 -0.000002071 0.000068889 0.000014182 14 1 0.000071290 -0.000051848 -0.000036627 15 1 -0.000072987 0.000066761 0.000053075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473065 RMS 0.000140169 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9709477944 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 226.9705042169 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.590212687 A.U. after 9 cycles Convg = 0.2229D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 23 NVA= 49 NVB= 49 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3857807. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 57.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34203 -10.23837 -10.23834 -10.22674 -10.21783 Alpha occ. eigenvalues -- -10.21778 -0.95512 -0.81537 -0.77409 -0.64064 Alpha occ. eigenvalues -- -0.63845 -0.53856 -0.48959 -0.48300 -0.44419 Alpha occ. eigenvalues -- -0.42176 -0.40641 -0.40379 -0.40325 -0.37634 Alpha occ. eigenvalues -- -0.29665 -0.27563 -0.25514 Alpha virt. eigenvalues -- -0.03965 -0.02802 0.10720 0.11743 0.13947 Alpha virt. eigenvalues -- 0.14198 0.14419 0.16728 0.17555 0.18595 Alpha virt. eigenvalues -- 0.23130 0.23299 0.26616 0.27923 0.28756 Alpha virt. eigenvalues -- 0.32721 0.34396 0.35042 0.36083 0.37683 Alpha virt. eigenvalues -- 0.40552 0.41331 0.43632 0.43647 0.45343 Alpha virt. eigenvalues -- 0.48705 0.50640 0.56377 0.61415 0.62949 Alpha virt. eigenvalues -- 0.65808 0.65934 0.66946 0.70125 0.79778 Alpha virt. eigenvalues -- 0.80755 0.90320 1.04909 1.08322 1.08568 Alpha virt. eigenvalues -- 1.10582 1.14192 1.19058 1.20726 1.24821 Alpha virt. eigenvalues -- 1.35405 1.39842 1.45903 1.68360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391808 0.408399 -0.095144 -0.036151 -0.227759 0.512405 2 C 0.408399 5.154053 0.533326 -0.055346 -0.036142 -0.042971 3 C -0.095144 0.533326 5.024833 0.533301 -0.095099 -0.037117 4 C -0.036151 -0.055346 0.533301 5.153231 0.408723 -0.042888 5 C -0.227759 -0.036142 -0.095099 0.408723 5.391504 0.512211 6 N 0.512405 -0.042971 -0.037117 -0.042888 0.512211 6.198249 7 H 0.003883 -0.024992 0.324370 -0.024974 0.003891 -0.000290 8 H 0.334584 -0.058121 0.004631 -0.001831 0.008547 -0.032767 9 H -0.013350 0.300309 -0.014900 0.004946 0.001577 0.003504 10 H 0.001581 0.004948 -0.014888 0.300435 -0.013388 0.003499 11 H 0.008547 -0.001830 0.004637 -0.058021 0.334674 -0.032741 12 H 0.007005 0.000563 0.000000 0.000013 -0.000731 0.002853 13 H 0.001167 0.000071 0.000001 -0.000008 -0.000280 -0.002861 14 H -0.000738 0.000013 0.000000 0.000555 0.007027 0.002954 15 H -0.000286 -0.000008 0.000001 0.000068 0.001167 -0.002913 7 8 9 10 11 12 1 C 0.003883 0.334584 -0.013350 0.001581 0.008547 0.007005 2 C -0.024992 -0.058121 0.300309 0.004948 -0.001830 0.000563 3 C 0.324370 0.004631 -0.014900 -0.014888 0.004637 0.000000 4 C -0.024974 -0.001831 0.004946 0.300435 -0.058021 0.000013 5 C 0.003891 0.008547 0.001577 -0.013388 0.334674 -0.000731 6 N -0.000290 -0.032767 0.003504 0.003499 -0.032741 0.002853 7 H 0.487496 -0.000080 -0.001728 -0.001732 -0.000080 0.000000 8 H -0.000080 0.501885 0.003515 0.000006 0.000029 -0.000313 9 H -0.001728 0.003515 0.488781 -0.000075 0.000006 0.000000 10 H -0.001732 0.000006 -0.000075 0.488431 0.003501 0.000000 11 H -0.000080 0.000029 0.000006 0.003501 0.501487 -0.000019 12 H 0.000000 -0.000313 0.000000 0.000000 -0.000019 0.544931 13 H 0.000000 0.001044 0.000001 0.000000 0.000005 0.392845 14 H 0.000000 -0.000021 0.000000 0.000000 -0.000341 0.002009 15 H 0.000000 0.000005 0.000000 0.000001 0.001002 -0.000037 13 14 15 1 C 0.001167 -0.000738 -0.000286 2 C 0.000071 0.000013 -0.000008 3 C 0.000001 0.000000 0.000001 4 C -0.000008 0.000555 0.000068 5 C -0.000280 0.007027 0.001167 6 N -0.002861 0.002954 -0.002913 7 H 0.000000 0.000000 0.000000 8 H 0.001044 -0.000021 0.000005 9 H 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000001 11 H 0.000005 -0.000341 0.001002 12 H 0.392845 0.002009 -0.000037 13 H 0.659951 -0.000042 -0.000118 14 H -0.000042 0.544766 0.392793 15 H -0.000118 0.392793 0.660548 Mulliken atomic charges: 1 1 C -0.295951 2 C -0.182272 3 C -0.167951 4 C -0.182052 5 C -0.295921 6 N -0.041126 7 H 0.234236 8 H 0.238888 9 H 0.227415 10 H 0.227682 11 H 0.239145 12 H 0.050881 13 H -0.051776 14 H 0.051025 15 H -0.052223 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.057063 2 C 0.045143 3 C 0.066286 4 C 0.045630 5 C -0.056776 6 N -0.043220 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.134924 2 C -0.108286 3 C 0.061127 4 C -0.108168 5 C 0.135087 6 N -0.369495 7 H 0.046519 8 H 0.041191 9 H 0.048770 10 H 0.049032 11 H 0.041345 12 H 0.067146 13 H -0.053218 14 H 0.067950 15 H -0.053924 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.176115 2 C -0.059516 3 C 0.107646 4 C -0.059136 5 C 0.176432 6 N -0.341542 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1116.2055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6179 Y= 0.1076 Z= 2.9046 Tot= 2.9715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7321 YY= -42.0432 ZZ= -38.4733 XY= 0.3398 XZ= 5.9601 YZ= 0.0976 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6841 YY= -3.6270 ZZ= -0.0571 XY= 0.3398 XZ= 5.9601 YZ= 0.0976 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -160.7727 YYY= -0.1475 ZZZ= 6.8259 XYY= -65.8803 XXY= 0.9050 XXZ= 9.4371 XZZ= -64.4990 YZZ= 0.1243 YYZ= -7.5743 XYZ= 0.2230 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -824.8389 YYYY= -45.3220 ZZZZ= -593.6433 XXXY= 1.6847 XXXZ= 37.4039 YYYX= -1.8803 YYYZ= -0.3410 ZZZX= 45.8256 ZZZY= 0.1970 XXYY= -176.6049 XXZZ= -254.7948 YYZZ= -117.7974 XXYZ= 0.4638 YYXZ= -2.3597 ZZXY= 0.0957 N-N= 2.269705042169D+02 E-N=-1.034236516499D+03 KE= 2.489873719615D+02 Exact polarizability: 75.987 0.690 23.094 0.435 0.097 73.912 Approx polarizability: 120.992 1.358 29.165 1.164 0.161 115.615 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084772 -0.000145921 -0.000008673 2 6 -0.000048677 -0.000221475 -0.000036020 3 6 0.000035068 -0.000223308 0.000020416 4 6 0.000003285 -0.000217892 0.000019390 5 6 -0.000005870 -0.000125614 -0.000012308 6 7 -0.000009705 -0.000503072 -0.000027091 7 1 -0.000015610 0.000289582 0.000001038 8 1 -0.000027473 0.000273635 -0.000000781 9 1 -0.000004481 0.000315422 0.000008603 10 1 -0.000001623 0.000314719 -0.000011166 11 1 -0.000003891 0.000251786 0.000013919 12 1 0.000000195 0.000062218 0.000000485 13 1 -0.000001630 -0.000068638 0.000014883 14 1 0.000067698 0.000070256 -0.000035058 15 1 -0.000072058 -0.000071698 0.000052363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503072 RMS 0.000141833 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9709477944 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 226.9992879468 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.588146702 A.U. after 10 cycles Convg = 0.6031D-08 -V/T = 2.0064 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 23 NVA= 49 NVB= 49 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3857807. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 57.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34233 -10.23962 -10.23906 -10.23013 -10.22062 Alpha occ. eigenvalues -- -10.22003 -0.95609 -0.81795 -0.77573 -0.64228 Alpha occ. eigenvalues -- -0.64078 -0.54079 -0.49142 -0.48524 -0.44586 Alpha occ. eigenvalues -- -0.42087 -0.40503 -0.39977 -0.39291 -0.37780 Alpha occ. eigenvalues -- -0.29874 -0.27736 -0.25447 Alpha virt. eigenvalues -- -0.04159 -0.02975 0.11427 0.11563 0.13592 Alpha virt. eigenvalues -- 0.13918 0.14131 0.17006 0.17402 0.19070 Alpha virt. eigenvalues -- 0.23107 0.23197 0.26267 0.27695 0.28539 Alpha virt. eigenvalues -- 0.32942 0.34201 0.34794 0.35941 0.37276 Alpha virt. eigenvalues -- 0.40384 0.41177 0.43263 0.43487 0.45212 Alpha virt. eigenvalues -- 0.48590 0.50462 0.56158 0.61116 0.62922 Alpha virt. eigenvalues -- 0.66034 0.66118 0.66981 0.70015 0.80653 Alpha virt. eigenvalues -- 0.81254 0.90530 1.04449 1.08178 1.08282 Alpha virt. eigenvalues -- 1.10510 1.13822 1.18885 1.20534 1.25812 Alpha virt. eigenvalues -- 1.35894 1.40251 1.45567 1.68341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391666 0.404792 -0.095271 -0.036491 -0.227502 0.511776 2 C 0.404792 5.159724 0.533587 -0.056240 -0.036550 -0.041697 3 C -0.095271 0.533587 5.032085 0.533435 -0.095733 -0.037225 4 C -0.036491 -0.056240 0.533435 5.163989 0.404329 -0.041871 5 C -0.227502 -0.036550 -0.095733 0.404329 5.394174 0.511786 6 N 0.511776 -0.041697 -0.037225 -0.041871 0.511786 6.189158 7 H 0.003837 -0.024662 0.322256 -0.025134 0.003822 -0.000295 8 H 0.335669 -0.059247 0.004551 -0.001858 0.008750 -0.032398 9 H -0.012481 0.299875 -0.015675 0.004944 0.001625 0.003459 10 H 0.001623 0.004958 -0.015334 0.298739 -0.012571 0.003474 11 H 0.008854 -0.001888 0.004551 -0.059720 0.335109 -0.032457 12 H 0.007321 0.000581 0.000001 0.000011 -0.000796 0.002175 13 H 0.001373 0.000084 0.000001 -0.000008 -0.000282 -0.002747 14 H -0.000802 0.000012 0.000001 0.000578 0.007409 0.002316 15 H -0.000292 -0.000008 0.000001 0.000082 0.001399 -0.002826 7 8 9 10 11 12 1 C 0.003837 0.335669 -0.012481 0.001623 0.008854 0.007321 2 C -0.024662 -0.059247 0.299875 0.004958 -0.001888 0.000581 3 C 0.322256 0.004551 -0.015675 -0.015334 0.004551 0.000001 4 C -0.025134 -0.001858 0.004944 0.298739 -0.059720 0.000011 5 C 0.003822 0.008750 0.001625 -0.012571 0.335109 -0.000796 6 N -0.000295 -0.032398 0.003459 0.003474 -0.032457 0.002175 7 H 0.497635 -0.000081 -0.001670 -0.001664 -0.000082 0.000000 8 H -0.000081 0.495242 0.003511 0.000006 0.000036 -0.000202 9 H -0.001670 0.003511 0.491110 -0.000076 0.000006 0.000000 10 H -0.001664 0.000006 -0.000076 0.494944 0.003612 0.000000 11 H -0.000082 0.000036 0.000006 0.003612 0.499260 -0.000017 12 H 0.000000 -0.000202 0.000000 0.000000 -0.000017 0.552073 13 H 0.000000 0.001011 0.000001 0.000000 0.000005 0.393464 14 H 0.000000 -0.000018 0.000000 0.000000 -0.000254 0.001975 15 H 0.000000 0.000005 0.000000 0.000001 0.000978 -0.000034 13 14 15 1 C 0.001373 -0.000802 -0.000292 2 C 0.000084 0.000012 -0.000008 3 C 0.000001 0.000001 0.000001 4 C -0.000008 0.000578 0.000082 5 C -0.000282 0.007409 0.001399 6 N -0.002747 0.002316 -0.002826 7 H 0.000000 0.000000 0.000000 8 H 0.001011 -0.000018 0.000005 9 H 0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000001 11 H 0.000005 -0.000254 0.000978 12 H 0.393464 0.001975 -0.000034 13 H 0.650381 -0.000031 -0.000120 14 H -0.000031 0.548853 0.393200 15 H -0.000120 0.393200 0.654418 Mulliken atomic charges: 1 1 C -0.294071 2 C -0.183319 3 C -0.171231 4 C -0.184784 5 C -0.294970 6 N -0.032628 7 H 0.226038 8 H 0.245024 9 H 0.225372 10 H 0.222287 11 H 0.242006 12 H 0.043449 13 H -0.043131 14 H 0.046763 15 H -0.046805 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.049047 2 C 0.042053 3 C 0.054808 4 C 0.037503 5 C -0.052963 6 N -0.032353 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.138357 2 C -0.110274 3 C 0.058376 4 C -0.111485 5 C 0.137463 6 N -0.359340 7 H 0.038609 8 H 0.047053 9 H 0.046607 10 H 0.043559 11 H 0.043973 12 H 0.057348 13 H -0.043835 14 H 0.061285 15 H -0.047696 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.185410 2 C -0.063666 3 C 0.096985 4 C -0.067927 5 C 0.181435 6 N -0.332237 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1116.2350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6234 Y= -0.0039 Z= 2.5494 Tot= 2.6245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6405 YY= -42.0524 ZZ= -38.5954 XY= 0.1711 XZ= 5.4404 YZ= 0.0392 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7889 YY= -3.6229 ZZ= -0.1660 XY= 0.1711 XZ= 5.4404 YZ= 0.0392 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -160.0689 YYY= -0.3318 ZZZ= 3.5751 XYY= -65.9034 XXY= 0.4462 XXZ= 7.6630 XZZ= -64.7818 YZZ= -0.1036 YYZ= -7.8031 XYZ= 0.1374 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -820.7596 YYYY= -45.3593 ZZZZ= -590.9073 XXXY= 0.3684 XXXZ= 30.7763 YYYX= -2.1564 YYYZ= -0.4432 ZZZX= 41.5408 ZZZY= -0.1700 XXYY= -176.6257 XXZZ= -254.2077 YYZZ= -117.9768 XXYZ= 0.2410 YYXZ= -2.7004 ZZXY= -0.2849 N-N= 2.269992879468D+02 E-N=-1.034260291957D+03 KE= 2.489891830240D+02 Exact polarizability: 75.975 0.689 23.110 0.465 0.113 73.780 Approx polarizability: 121.049 1.353 29.185 1.208 0.196 115.594 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060906 -0.000009464 -0.000533608 2 6 0.000030985 0.000005600 0.000426444 3 6 0.000064938 -0.000002201 -0.000348788 4 6 -0.000202047 0.000004273 0.000216020 5 6 -0.000038808 0.000007098 -0.000323068 6 7 -0.000005931 -0.000014125 0.000761288 7 1 -0.000095911 0.000002020 0.000207424 8 1 0.000143338 0.000012421 -0.000051384 9 1 -0.000096297 -0.000001767 -0.000134181 10 1 0.000193940 0.000003284 -0.000007952 11 1 -0.000053708 -0.000015112 -0.000157021 12 1 -0.000061814 0.000002247 -0.000197519 13 1 0.000012163 -0.000000937 0.000148244 14 1 0.000154908 0.000007950 -0.000179496 15 1 -0.000106662 -0.000001287 0.000173599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761288 RMS 0.000194454 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9709477944 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 226.9426076420 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4204625. SCF Done: E(RB+HF-LYP) = -250.592465118 A.U. after 10 cycles Convg = 0.6059D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 23 NVA= 49 NVB= 49 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 3857807. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.35D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.34178 -10.23766 -10.23715 -10.22340 -10.21561 Alpha occ. eigenvalues -- -10.21504 -0.95420 -0.81283 -0.77251 -0.63905 Alpha occ. eigenvalues -- -0.63618 -0.53643 -0.48782 -0.48080 -0.44269 Alpha occ. eigenvalues -- -0.42782 -0.41372 -0.40798 -0.40246 -0.37466 Alpha occ. eigenvalues -- -0.29457 -0.27394 -0.25585 Alpha virt. eigenvalues -- -0.03777 -0.02630 0.09854 0.11925 0.14356 Alpha virt. eigenvalues -- 0.14427 0.14528 0.16514 0.17705 0.18298 Alpha virt. eigenvalues -- 0.23091 0.23471 0.26989 0.28167 0.28959 Alpha virt. eigenvalues -- 0.32540 0.34557 0.35289 0.36231 0.38086 Alpha virt. eigenvalues -- 0.40728 0.41478 0.43792 0.43994 0.45460 Alpha virt. eigenvalues -- 0.48821 0.50810 0.56593 0.61707 0.62826 Alpha virt. eigenvalues -- 0.65535 0.65835 0.67013 0.70229 0.78899 Alpha virt. eigenvalues -- 0.80274 0.90113 1.05362 1.08432 1.08855 Alpha virt. eigenvalues -- 1.10669 1.14544 1.19232 1.20887 1.23883 Alpha virt. eigenvalues -- 1.34776 1.39579 1.46237 1.68378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.391909 0.411943 -0.094912 -0.035824 -0.227975 0.512915 2 C 0.411943 5.147775 0.533033 -0.054320 -0.035771 -0.044171 3 C -0.094912 0.533033 5.017646 0.533137 -0.094463 -0.036999 4 C -0.035824 -0.054320 0.533137 5.143022 0.412738 -0.043881 5 C -0.227975 -0.035771 -0.094463 0.412738 5.389360 0.512607 6 N 0.512915 -0.044171 -0.036999 -0.043881 0.512607 6.207413 7 H 0.003927 -0.025250 0.326300 -0.024842 0.003954 -0.000285 8 H 0.333463 -0.056891 0.004715 -0.001802 0.008328 -0.033161 9 H -0.014228 0.300836 -0.014149 0.004952 0.001531 0.003545 10 H 0.001540 0.004943 -0.014414 0.301953 -0.014196 0.003522 11 H 0.008242 -0.001774 0.004726 -0.056356 0.334155 -0.033067 12 H 0.006699 0.000547 0.000000 0.000015 -0.000662 0.003588 13 H 0.000952 0.000057 0.000001 -0.000008 -0.000277 -0.002986 14 H -0.000679 0.000015 0.000000 0.000536 0.006674 0.003592 15 H -0.000281 -0.000008 0.000001 0.000054 0.000943 -0.003004 7 8 9 10 11 12 1 C 0.003927 0.333463 -0.014228 0.001540 0.008242 0.006699 2 C -0.025250 -0.056891 0.300836 0.004943 -0.001774 0.000547 3 C 0.326300 0.004715 -0.014149 -0.014414 0.004726 0.000000 4 C -0.024842 -0.001802 0.004952 0.301953 -0.056356 0.000015 5 C 0.003954 0.008328 0.001531 -0.014196 0.334155 -0.000662 6 N -0.000285 -0.033161 0.003545 0.003522 -0.033067 0.003588 7 H 0.477572 -0.000079 -0.001787 -0.001799 -0.000078 0.000000 8 H -0.000079 0.508318 0.003508 0.000006 0.000022 -0.000433 9 H -0.001787 0.003508 0.486169 -0.000074 0.000006 -0.000001 10 H -0.001799 0.000006 -0.000074 0.482351 0.003400 0.000000 11 H -0.000078 0.000022 0.000006 0.003400 0.504158 -0.000022 12 H 0.000000 -0.000433 -0.000001 0.000000 -0.000022 0.537837 13 H 0.000000 0.001078 0.000001 0.000000 0.000005 0.392077 14 H 0.000000 -0.000023 0.000000 -0.000001 -0.000423 0.002050 15 H 0.000000 0.000005 0.000000 0.000001 0.001029 -0.000040 13 14 15 1 C 0.000952 -0.000679 -0.000281 2 C 0.000057 0.000015 -0.000008 3 C 0.000001 0.000000 0.000001 4 C -0.000008 0.000536 0.000054 5 C -0.000277 0.006674 0.000943 6 N -0.002986 0.003592 -0.003004 7 H 0.000000 0.000000 0.000000 8 H 0.001078 -0.000023 0.000005 9 H 0.000001 0.000000 0.000000 10 H 0.000000 -0.000001 0.000001 11 H 0.000005 -0.000423 0.001029 12 H 0.392077 0.002050 -0.000040 13 H 0.669810 -0.000056 -0.000115 14 H -0.000056 0.540823 0.392320 15 H -0.000115 0.392320 0.666593 Mulliken atomic charges: 1 1 C -0.297691 2 C -0.180966 3 C -0.164622 4 C -0.179374 5 C -0.296947 6 N -0.049628 7 H 0.242367 8 H 0.232945 9 H 0.229690 10 H 0.232767 11 H 0.235977 12 H 0.058345 13 H -0.060539 14 H 0.055172 15 H -0.057497 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064747 2 C 0.048725 3 C 0.077745 4 C 0.053393 5 C -0.060970 6 N -0.054146 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.131548 2 C -0.106093 3 C 0.063905 4 C -0.104929 5 C 0.132651 6 N -0.379657 7 H 0.054393 8 H 0.035575 9 H 0.051168 10 H 0.054198 11 H 0.038455 12 H 0.077212 13 H -0.062854 14 H 0.074478 15 H -0.060049 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.167122 2 C -0.054926 3 C 0.118298 4 C -0.050731 5 C 0.171106 6 N -0.350869 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1116.1965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6192 Y= -0.0028 Z= 3.2595 Tot= 3.3178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8426 YY= -42.0352 ZZ= -38.3586 XY= 0.1764 XZ= 6.4710 YZ= 0.0424 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5695 YY= -3.6231 ZZ= 0.0535 XY= 0.1764 XZ= 6.4710 YZ= 0.0424 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -161.5471 YYY= -0.3293 ZZZ= 10.0813 XYY= -65.8741 XXY= 0.4677 XXZ= 11.1786 XZZ= -64.2253 YZZ= -0.1042 YYZ= -7.3475 XYZ= 0.1383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -829.1523 YYYY= -45.2880 ZZZZ= -596.5194 XXXY= 0.4691 XXXZ= 43.8854 YYYX= -2.1498 YYYZ= -0.4374 ZZZX= 50.0225 ZZZY= -0.0966 XXYY= -176.6339 XXZZ= -255.3827 YYZZ= -117.6268 XXYZ= 0.2198 YYXZ= -2.0317 ZZXY= -0.2063 N-N= 2.269426076420D+02 E-N=-1.034213204141D+03 KE= 2.489855312064D+02 Exact polarizability: 76.004 0.685 23.078 0.406 0.113 74.082 Approx polarizability: 120.940 1.347 29.143 1.126 0.195 115.672 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084230 -0.000009373 0.000491069 2 6 -0.000147490 0.000002650 -0.000484737 3 6 -0.000016772 -0.000001118 0.000402895 4 6 0.000219832 0.000010088 -0.000192990 5 6 0.000007307 0.000013914 0.000303180 6 7 -0.000000900 -0.000015795 -0.000854751 7 1 0.000063348 0.000002807 -0.000172051 8 1 -0.000194366 0.000004168 0.000042266 9 1 0.000101760 0.000001345 0.000152379 10 1 -0.000174645 -0.000004801 0.000009285 11 1 0.000065643 -0.000012129 0.000174504 12 1 0.000069097 0.000000167 0.000236476 13 1 -0.000019315 0.000001088 -0.000150181 14 1 -0.000025196 0.000010429 0.000128689 15 1 -0.000032532 -0.000003440 -0.000086032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854751 RMS 0.000203200 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.2356187595D-04 Isotropic polarizability= 57.67 Bohr**3. 1 2 3 1 0.759932D+02 2 0.686930D+00 0.230932D+02 3 0.437314D+00 0.113037D+00 0.739201D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 4.7274608251D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 44 D= 3.1927309233D-03 Max difference in off-diagonal hyperpolarizabilities= 5.4547142287D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.334921D+01 K= 2 block: 1 2 1 -0.427397D+00 2 -0.179896D+01 0.833440D-02 K= 3 block: 1 2 3 1 -0.767497D+01 2 0.873278D+00 0.840561D+01 3 0.155593D+02 0.123634D+00 -0.799902D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0007 -0.0005 -0.0003 0.7765 11.1172 14.2523 Low frequencies --- 16.0469 45.1421 57.9338 Diagonal vibrational polarizability: 10.4063304 17.2224495 7.7692074 Diagonal vibrational hyperpolarizability: -12.4866608 15.4560529 423.9950269 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 14.5084 45.0528 57.9328 Red. masses -- 1.1034 1.5538 1.3347 Frc consts -- 0.0001 0.0019 0.0026 IR Inten -- 0.0091 0.6735 0.9397 Raman Activ -- 0.0127 0.1496 0.7237 Depolar (P) -- 0.7495 0.7499 0.7490 Depolar (U) -- 0.8568 0.8571 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.08 0.00 0.07 0.00 -0.04 2 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.00 -0.06 3 6 0.00 -0.01 0.00 0.00 -0.10 0.00 -0.04 0.00 -0.01 4 6 0.00 -0.05 0.00 0.00 -0.03 0.00 -0.02 0.00 0.05 5 6 0.00 -0.04 0.00 0.00 0.09 0.00 0.04 0.00 0.07 6 7 0.00 0.01 0.00 0.00 0.14 0.00 0.09 0.00 0.02 7 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.09 0.00 -0.02 8 1 0.00 0.09 0.00 0.00 0.12 0.00 0.10 0.00 -0.08 9 1 0.00 0.08 0.00 0.00 -0.09 0.00 -0.01 0.00 -0.11 10 1 0.00 -0.09 0.00 0.00 -0.07 0.00 -0.06 0.00 0.09 11 1 0.00 -0.07 0.00 0.00 0.14 0.00 0.06 0.00 0.11 12 1 -0.01 -0.47 0.00 0.01 -0.32 0.00 -0.35 -0.01 -0.07 13 1 -0.01 -0.59 0.00 0.02 -0.47 -0.01 -0.56 -0.01 0.12 14 1 0.00 0.40 0.00 0.01 -0.43 0.00 -0.34 -0.01 -0.09 15 1 0.01 0.49 0.00 0.01 -0.60 0.01 -0.45 -0.02 -0.35 4 5 6 A A A Frequencies -- 105.3004 120.7391 137.5496 Red. masses -- 1.0295 1.0140 1.0282 Frc consts -- 0.0067 0.0087 0.0115 IR Inten -- 0.6539 1.1356 1.8850 Raman Activ -- 5.6038 0.0517 3.8498 Depolar (P) -- 0.7494 0.7382 0.4351 Depolar (U) -- 0.8567 0.8494 0.6064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 2 6 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 3 6 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 6 7 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.02 0.02 0.00 0.01 0.00 0.00 -0.02 8 1 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.00 -0.02 9 1 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 10 1 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 11 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 12 1 0.32 -0.01 -0.16 -0.07 0.00 -0.50 0.26 -0.01 0.41 13 1 0.49 -0.01 -0.31 0.00 0.00 -0.55 0.30 -0.01 0.37 14 1 -0.18 0.01 -0.34 -0.26 0.00 0.37 -0.43 0.01 0.30 15 1 -0.28 0.01 -0.55 -0.24 0.00 0.41 -0.45 0.00 0.24 7 8 9 A A A Frequencies -- 311.6617 326.1439 340.8667 Red. masses -- 1.0108 1.0176 1.0176 Frc consts -- 0.0578 0.0638 0.0697 IR Inten -- 0.2636 3.5568 1.1588 Raman Activ -- 70.0254 51.9987 20.0062 Depolar (P) -- 0.7500 0.7500 0.7463 Depolar (U) -- 0.8571 0.8571 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 8 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.01 0.00 0.00 9 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.02 10 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 11 1 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.01 12 1 -0.01 0.68 0.01 0.05 -0.39 -0.04 -0.52 -0.05 0.40 13 1 0.01 -0.54 -0.01 -0.03 0.30 0.03 0.28 0.04 -0.31 14 1 -0.01 -0.39 0.00 0.02 -0.68 0.05 -0.25 -0.06 -0.46 15 1 0.00 0.31 0.00 -0.01 0.53 -0.04 0.11 0.05 0.31 10 11 12 A A A Frequencies -- 364.1915 391.2241 430.2970 Red. masses -- 1.0088 2.4906 3.5616 Frc consts -- 0.0788 0.2246 0.3885 IR Inten -- 9.5873 0.0009 4.9279 Raman Activ -- 112.3331 0.5011 0.0009 Depolar (P) -- 0.7006 0.7475 0.7499 Depolar (U) -- 0.8239 0.8555 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.11 0.00 2 6 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.16 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 4 6 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.16 0.00 5 6 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.11 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.65 0.00 8 1 0.01 0.00 0.00 -0.01 0.51 0.00 0.00 0.23 0.00 9 1 0.00 0.00 0.00 0.01 -0.41 0.00 -0.01 0.32 0.00 10 1 0.00 0.00 0.01 -0.01 0.41 0.00 -0.01 0.33 0.00 11 1 0.00 0.00 0.00 0.01 -0.51 0.00 0.00 0.23 0.00 12 1 0.42 0.00 -0.32 -0.01 0.05 0.01 0.00 0.11 0.00 13 1 -0.22 0.00 0.25 0.01 -0.04 -0.01 0.00 -0.08 0.00 14 1 -0.32 -0.01 -0.57 0.01 -0.05 0.01 0.00 0.12 0.00 15 1 0.13 0.01 0.40 0.00 0.05 -0.01 0.00 -0.08 0.00 13 14 15 A A A Frequencies -- 616.9328 668.8440 737.0873 Red. masses -- 7.2534 6.4146 1.4166 Frc consts -- 1.6265 1.6907 0.4534 IR Inten -- 3.9022 0.6947 86.1586 Raman Activ -- 5.5744 7.9921 0.0230 Depolar (P) -- 0.7429 0.7500 0.7500 Depolar (U) -- 0.8525 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.02 -0.17 0.00 -0.27 0.00 -0.05 0.00 2 6 0.23 0.00 0.09 0.29 0.00 -0.19 0.00 0.11 0.00 3 6 -0.08 0.00 0.39 0.15 0.00 0.03 0.00 -0.03 0.00 4 6 -0.24 0.00 -0.01 0.18 0.00 0.29 0.00 0.11 0.00 5 6 -0.20 0.00 -0.06 -0.27 0.00 0.18 0.00 -0.05 0.00 6 7 0.09 0.00 -0.40 -0.14 0.00 -0.03 0.00 0.08 0.00 7 1 -0.08 0.00 0.39 -0.26 0.00 -0.06 0.01 -0.55 0.00 8 1 -0.04 0.00 0.27 -0.25 0.00 -0.20 0.01 -0.50 0.00 9 1 0.13 0.00 -0.24 0.34 0.01 0.02 0.00 -0.28 0.00 10 1 -0.02 0.00 -0.27 0.32 0.01 0.13 0.00 -0.28 0.00 11 1 -0.08 0.00 0.26 -0.31 -0.01 0.08 0.01 -0.50 0.00 12 1 0.01 0.00 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.00 14 1 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 779.4663 921.1101 969.8521 Red. masses -- 2.0695 1.2463 1.3452 Frc consts -- 0.7408 0.6230 0.7455 IR Inten -- 29.4189 0.0001 0.5057 Raman Activ -- 0.2227 0.0078 0.0474 Depolar (P) -- 0.7500 0.7450 0.7498 Depolar (U) -- 0.8571 0.8539 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 2 6 0.00 -0.06 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 3 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.09 0.00 4 6 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.03 0.00 5 6 0.00 0.14 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 6 7 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.03 0.00 7 1 0.00 -0.28 0.00 0.00 0.00 0.00 0.01 -0.54 0.00 8 1 0.00 -0.03 0.00 -0.01 0.42 0.00 -0.01 0.57 0.00 9 1 0.01 -0.64 0.00 -0.01 0.56 0.00 0.00 -0.12 0.00 10 1 0.01 -0.64 0.00 0.01 -0.56 0.00 0.00 -0.12 0.00 11 1 0.00 -0.03 0.00 0.01 -0.42 0.00 -0.01 0.57 0.00 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 990.3309 1020.5211 1041.7848 Red. masses -- 6.6685 1.4829 4.3190 Frc consts -- 3.8534 0.9099 2.7618 IR Inten -- 5.1416 0.0001 7.2882 Raman Activ -- 35.3205 0.7206 29.4853 Depolar (P) -- 0.1149 0.7499 0.1334 Depolar (U) -- 0.2061 0.8571 0.2354 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.02 0.00 -0.11 0.00 -0.14 0.00 -0.23 2 6 0.34 0.01 -0.14 0.00 0.09 0.00 -0.05 0.00 -0.03 3 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.00 0.37 4 6 -0.25 0.00 -0.27 0.00 -0.09 0.00 0.06 0.00 -0.01 5 6 -0.12 0.00 -0.03 0.00 0.11 0.00 0.22 0.00 -0.15 6 7 -0.09 0.00 0.42 0.00 0.00 0.00 -0.02 0.00 0.11 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.08 0.00 0.39 8 1 0.14 0.00 0.03 -0.01 0.55 0.00 0.05 0.00 -0.44 9 1 0.29 0.01 -0.39 0.01 -0.42 0.00 -0.13 0.00 -0.24 10 1 -0.10 0.00 -0.48 -0.01 0.42 0.00 0.22 0.00 -0.17 11 1 -0.14 0.00 -0.04 0.01 -0.55 0.00 0.13 0.00 -0.42 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1049.3363 1078.9688 1090.2399 Red. masses -- 1.3484 1.8474 1.9791 Frc consts -- 0.8748 1.2672 1.3860 IR Inten -- 0.0369 0.0571 6.5031 Raman Activ -- 0.0298 0.2425 0.9893 Depolar (P) -- 0.7478 0.7499 0.4565 Depolar (U) -- 0.8557 0.8571 0.6269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.04 0.00 0.12 0.14 0.00 0.06 2 6 0.00 0.09 0.00 0.09 0.00 -0.06 -0.14 0.00 -0.04 3 6 0.00 -0.12 0.00 -0.09 0.00 -0.02 0.00 0.00 0.02 4 6 0.00 0.09 0.00 0.06 0.00 0.09 0.14 0.00 0.02 5 6 0.00 -0.03 0.00 0.09 0.00 -0.10 -0.15 0.00 0.00 6 7 0.00 0.00 0.00 -0.09 0.00 -0.02 -0.01 0.00 0.03 7 1 -0.01 0.65 0.00 -0.55 -0.01 -0.12 0.00 0.00 0.03 8 1 0.00 0.20 0.00 -0.19 0.00 0.36 0.24 0.00 -0.03 9 1 0.01 -0.48 0.00 0.01 0.00 -0.37 -0.29 -0.01 -0.56 10 1 0.01 -0.48 0.00 -0.14 0.00 0.34 0.50 0.01 -0.39 11 1 0.00 0.20 0.00 -0.02 0.00 -0.41 -0.20 0.00 -0.12 12 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1195.0139 1249.6758 1306.4919 Red. masses -- 1.0920 1.2763 9.4512 Frc consts -- 0.9188 1.1743 9.5049 IR Inten -- 1.2913 4.6833 0.0658 Raman Activ -- 3.1303 9.0395 1.6396 Depolar (P) -- 0.7500 0.7007 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.10 0.00 -0.03 0.30 0.00 -0.26 2 6 -0.01 0.00 -0.04 -0.01 0.00 0.04 0.08 0.00 0.27 3 6 0.06 0.00 0.01 0.00 0.00 0.00 -0.27 -0.01 -0.06 4 6 -0.03 0.00 0.03 -0.01 0.00 0.04 0.19 0.00 -0.21 5 6 -0.01 0.00 0.00 -0.08 0.00 -0.07 0.16 0.00 0.36 6 7 -0.01 0.00 0.00 0.00 0.00 0.02 -0.42 -0.01 -0.09 7 1 0.67 0.01 0.14 0.00 0.00 0.01 0.42 0.01 0.09 8 1 -0.07 0.00 0.06 0.43 0.01 -0.36 0.07 0.00 -0.07 9 1 -0.14 0.00 -0.48 0.09 0.00 0.41 -0.04 0.00 -0.17 10 1 -0.32 0.00 0.38 -0.25 0.00 0.33 -0.11 0.00 0.14 11 1 -0.04 0.00 -0.09 -0.25 -0.01 -0.50 0.03 0.00 0.08 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1394.8664 1469.9020 1500.0441 Red. masses -- 1.1966 1.9893 1.7746 Frc consts -- 1.3717 2.5323 2.3526 IR Inten -- 0.0003 33.7349 8.9495 Raman Activ -- 1.0324 0.0109 2.7477 Depolar (P) -- 0.7500 0.7496 0.7433 Depolar (U) -- 0.8571 0.8569 0.8528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 -0.04 0.00 -0.10 -0.11 0.00 0.07 2 6 0.01 0.00 0.04 -0.02 0.00 0.14 0.08 0.00 0.08 3 6 0.07 0.00 0.02 0.07 0.00 0.02 0.01 0.00 -0.07 4 6 0.02 0.00 -0.03 0.04 0.00 -0.14 -0.10 0.00 0.04 5 6 -0.01 0.00 -0.05 -0.07 0.00 0.07 0.08 0.00 0.11 6 7 -0.06 0.00 -0.01 0.13 0.00 0.03 0.01 0.00 -0.07 7 1 -0.33 -0.01 -0.07 -0.54 -0.01 -0.12 0.02 0.00 -0.09 8 1 0.42 0.01 -0.41 -0.34 -0.01 0.18 0.36 0.01 -0.42 9 1 -0.09 0.00 -0.29 -0.18 0.00 -0.35 -0.05 0.00 -0.39 10 1 -0.20 0.00 0.23 -0.31 0.00 0.25 0.20 0.00 -0.34 11 1 0.22 0.00 0.54 -0.24 0.00 -0.30 -0.16 0.00 -0.53 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1614.8996 1615.3179 3200.0204 Red. masses -- 5.0657 5.5610 1.0871 Frc consts -- 7.7837 8.5490 6.5587 IR Inten -- 16.9277 6.0583 0.0115 Raman Activ -- 12.6005 11.2707 30.1900 Depolar (P) -- 0.6809 0.7481 0.4978 Depolar (U) -- 0.8102 0.8559 0.6647 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.24 0.17 0.00 -0.02 0.02 0.00 0.02 2 6 -0.01 0.00 0.29 -0.20 0.00 -0.18 -0.04 0.00 0.01 3 6 0.09 0.00 -0.15 0.39 0.01 0.11 0.01 0.00 -0.05 4 6 -0.18 0.00 0.28 -0.21 0.00 -0.01 0.03 0.00 0.02 5 6 0.02 0.00 -0.24 0.15 0.00 0.17 -0.03 0.00 0.01 6 7 -0.05 0.00 0.08 -0.20 0.00 -0.06 0.00 0.00 0.00 7 1 -0.04 0.00 -0.21 -0.55 -0.01 -0.08 -0.12 0.00 0.56 8 1 -0.32 -0.01 0.18 -0.07 0.00 0.23 -0.27 -0.01 -0.27 9 1 -0.21 0.00 -0.35 -0.11 0.00 0.25 0.44 0.01 -0.13 10 1 0.32 0.00 -0.30 -0.10 0.00 -0.19 -0.33 -0.01 -0.28 11 1 0.22 0.00 0.21 -0.04 0.00 -0.32 0.32 0.01 -0.12 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3203.4677 3212.8621 3228.6746 Red. masses -- 1.0877 1.0943 1.0966 Frc consts -- 6.5765 6.6551 6.7352 IR Inten -- 10.9166 12.7416 48.7338 Raman Activ -- 94.8115 59.3988 9.4239 Depolar (P) -- 0.7495 0.5495 0.7269 Depolar (U) -- 0.8568 0.7093 0.8419 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.04 -0.03 0.00 -0.03 0.02 0.00 0.02 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.02 3 6 0.00 0.00 0.00 0.01 0.00 -0.06 0.00 0.00 0.00 4 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.04 0.00 0.04 5 6 0.05 0.00 -0.02 0.04 0.00 -0.02 0.03 0.00 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.02 -0.14 0.00 0.64 0.00 0.00 0.02 8 1 -0.43 -0.01 -0.43 0.38 0.01 0.38 -0.24 0.00 -0.24 9 1 0.30 0.01 -0.08 0.01 0.00 -0.01 -0.61 -0.01 0.18 10 1 0.26 0.01 0.22 -0.01 0.00 -0.02 -0.47 -0.01 -0.40 11 1 -0.60 -0.01 0.23 -0.50 -0.01 0.19 -0.29 0.00 0.12 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3241.4708 4417.1170 4419.9392 Red. masses -- 1.1027 1.0078 1.0078 Frc consts -- 6.8261 11.5855 11.6003 IR Inten -- 8.8420 17.2836 20.8546 Raman Activ -- 293.8907 158.2033 225.6281 Depolar (P) -- 0.0982 0.5017 0.1769 Depolar (U) -- 0.1789 0.6681 0.3006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.19 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.51 0.01 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.43 -0.01 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.26 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.15 0.00 0.17 0.44 0.00 0.50 13 1 0.00 0.00 0.00 -0.15 0.00 -0.17 -0.44 0.00 -0.50 14 1 0.00 0.00 0.00 0.60 -0.01 -0.28 -0.21 0.00 0.10 15 1 0.00 0.00 0.00 -0.60 0.01 0.29 0.21 0.00 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 83.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 346.81801 539.49830 886.19668 X -0.20649 0.97836 -0.01291 Y -0.00032 0.01313 0.99991 Z 0.97845 0.20647 -0.00240 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24974 0.16055 0.09774 Rotational constants (GHZ): 5.20371 3.34522 2.03650 Zero-point vibrational energy 298346.9 (Joules/Mol) 71.30662 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.87 64.82 83.35 151.50 173.72 (Kelvin) 197.90 448.41 469.25 490.43 523.99 562.88 619.10 887.63 962.32 1060.50 1121.48 1325.27 1395.40 1424.86 1468.30 1498.89 1509.76 1552.39 1568.61 1719.36 1798.00 1879.75 2006.90 2114.86 2158.23 2323.48 2324.08 4604.11 4609.07 4622.59 4645.34 4663.75 6355.24 6359.30 Zero-point correction= 0.113634 (Hartree/Particle) Thermal correction to Energy= 0.124042 Thermal correction to Enthalpy= 0.124986 Thermal correction to Gibbs Free Energy= 0.077095 Sum of electronic and zero-point Energies= -250.476540 Sum of electronic and thermal Energies= -250.466132 Sum of electronic and thermal Enthalpies= -250.465188 Sum of electronic and thermal Free Energies= -250.513079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.838 34.100 100.796 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.165 Rotational 0.889 2.981 26.608 Vibrational 76.060 28.138 35.022 Vibration 1 0.593 1.986 7.272 Vibration 2 0.595 1.979 5.024 Vibration 3 0.596 1.974 4.526 Vibration 4 0.605 1.945 3.354 Vibration 5 0.609 1.932 3.089 Vibration 6 0.614 1.916 2.838 Vibration 7 0.700 1.651 1.353 Vibration 8 0.710 1.623 1.279 Vibration 9 0.720 1.594 1.208 Vibration 10 0.738 1.546 1.104 Vibration 11 0.759 1.489 0.995 Vibration 12 0.791 1.404 0.858 Vibration 13 0.977 0.996 0.421 Q Log10(Q) Ln(Q) Total Bot 0.345824D-35 -35.461144 -81.652303 Total V=0 0.641076D+17 16.806910 38.699340 Vib (Bot) 0.797167D-48 -48.098451 -110.750776 Vib (Bot) 1 0.142802D+02 1.154734 2.658873 Vib (Bot) 2 0.459056D+01 0.661866 1.524002 Vib (Bot) 3 0.356537D+01 0.552104 1.271267 Vib (Bot) 4 0.194693D+01 0.289349 0.666251 Vib (Bot) 5 0.169226D+01 0.228468 0.526067 Vib (Bot) 6 0.147924D+01 0.170039 0.391529 Vib (Bot) 7 0.606139D+00 -0.217428 -0.500647 Vib (Bot) 8 0.574248D+00 -0.240901 -0.554694 Vib (Bot) 9 0.544445D+00 -0.264046 -0.607988 Vib (Bot) 10 0.501871D+00 -0.299408 -0.689412 Vib (Bot) 11 0.458494D+00 -0.338667 -0.779809 Vib (Bot) 12 0.404833D+00 -0.392724 -0.904281 Vib (Bot) 13 0.237812D+00 -0.623767 -1.436276 Vib (V=0) 0.147776D+05 4.169603 9.600867 Vib (V=0) 1 0.147889D+02 1.169937 2.693880 Vib (V=0) 2 0.511771D+01 0.709075 1.632707 Vib (V=0) 3 0.410026D+01 0.612811 1.411049 Vib (V=0) 4 0.251010D+01 0.399692 0.920324 Vib (V=0) 5 0.226458D+01 0.354988 0.817391 Vib (V=0) 6 0.206146D+01 0.314175 0.723414 Vib (V=0) 7 0.128575D+01 0.109157 0.251343 Vib (V=0) 8 0.126142D+01 0.100860 0.232238 Vib (V=0) 9 0.123920D+01 0.093142 0.214468 Vib (V=0) 10 0.120843D+01 0.082222 0.189323 Vib (V=0) 11 0.117839D+01 0.071290 0.164151 Vib (V=0) 12 0.114334D+01 0.058176 0.133956 Vib (V=0) 13 0.105367D+01 0.022706 0.052283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.297611D+08 7.473649 17.208713 Rotational 0.145766D+06 5.163657 11.889760 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077168 -0.000009352 -0.000018458 2 6 -0.000056491 0.000004174 -0.000030264 3 6 0.000027116 -0.000001581 0.000022666 4 6 0.000004544 0.000007103 0.000010804 5 6 -0.000019739 0.000010448 -0.000009244 6 7 -0.000007448 -0.000015018 -0.000024647 7 1 -0.000013438 0.000002431 -0.000000355 8 1 -0.000020802 0.000008382 0.000004835 9 1 0.000005199 -0.000000173 0.000007075 10 1 0.000004278 -0.000000866 -0.000007241 11 1 0.000003230 -0.000013651 0.000012198 12 1 0.000001279 0.000001275 0.000001350 13 1 -0.000001863 0.000000055 0.000014499 14 1 0.000069463 0.000009117 -0.000035908 15 1 -0.000072496 -0.000002346 0.000052692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077168 RMS 0.000025421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088900 RMS 0.000017312 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00003 0.00014 0.00040 0.00066 0.00210 Eigenvalues --- 0.00265 0.01055 0.01135 0.01163 0.01508 Eigenvalues --- 0.01558 0.01662 0.01865 0.02069 0.02288 Eigenvalues --- 0.02402 0.02684 0.03156 0.10612 0.10880 Eigenvalues --- 0.12307 0.13076 0.13099 0.13411 0.20219 Eigenvalues --- 0.21425 0.28704 0.35995 0.36196 0.36508 Eigenvalues --- 0.36640 0.36723 0.40925 0.40981 0.47158 Eigenvalues --- 0.49808 0.52049 1.20094 1.222691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 85.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02958943 RMS(Int)= 0.00040828 Iteration 2 RMS(Cart)= 0.00027986 RMS(Int)= 0.00026457 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00026457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66145 0.00001 0.00000 0.00001 0.00001 2.66146 R2 2.56649 -0.00003 0.00000 -0.00008 0.00000 2.56649 R3 2.05436 0.00001 0.00000 0.00002 0.00002 2.05438 R4 2.66064 0.00003 0.00000 0.00008 0.00000 2.66064 R5 2.05271 0.00000 0.00000 -0.00001 -0.00001 2.05270 R6 2.66072 0.00001 0.00000 0.00000 -0.00008 2.66063 R7 2.05422 0.00000 0.00000 0.00001 0.00001 2.05423 R8 2.66157 0.00000 0.00000 0.00001 0.00002 2.66158 R9 2.05268 0.00000 0.00000 0.00000 0.00000 2.05267 R10 2.56642 0.00000 0.00000 -0.00001 0.00007 2.56649 R11 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R12 5.22304 0.00000 0.00000 -0.00685 -0.00685 5.21619 R13 6.53266 -0.00001 0.00000 -0.01034 -0.01034 6.52231 R14 5.21489 0.00007 0.00000 -0.01553 -0.01553 5.19936 R15 6.52897 -0.00009 0.00000 -0.01744 -0.01744 6.51153 A1 2.14729 0.00002 0.00000 0.00007 0.00025 2.14754 A2 2.11187 -0.00003 0.00000 -0.00020 -0.00030 2.11157 A3 2.02403 0.00001 0.00000 0.00014 0.00005 2.02407 A4 2.07096 -0.00001 0.00000 -0.00001 0.00000 2.07096 A5 2.09598 0.00002 0.00000 0.00009 0.00008 2.09606 A6 2.11625 -0.00001 0.00000 -0.00008 -0.00009 2.11617 A7 2.07276 -0.00001 0.00000 -0.00004 -0.00011 2.07265 A8 2.10537 -0.00001 0.00000 -0.00008 -0.00004 2.10533 A9 2.10505 0.00001 0.00000 0.00012 0.00015 2.10520 A10 2.07081 0.00000 0.00000 -0.00001 0.00001 2.07082 A11 2.11619 0.00001 0.00000 0.00011 0.00010 2.11630 A12 2.09618 -0.00001 0.00000 -0.00010 -0.00011 2.09607 A13 2.14739 0.00001 0.00000 0.00006 0.00024 2.14764 A14 2.11169 -0.00002 0.00000 -0.00011 -0.00021 2.11149 A15 2.02410 0.00001 0.00000 0.00005 -0.00004 2.02406 A16 2.05716 0.00000 0.00000 -0.00006 -0.00040 2.05676 A17 1.60138 0.00000 0.00000 -0.00460 -0.00404 1.59734 A18 1.51257 -0.00001 0.00000 -0.00624 -0.00572 1.50685 A19 2.61679 0.00002 0.00000 0.00174 0.00088 2.61766 A20 2.70376 -0.00002 0.00000 0.00298 0.00203 2.70579 A21 2.62435 0.00001 0.00000 0.00542 0.00471 2.62906 A22 2.71310 0.00002 0.00000 0.00722 0.00645 2.71955 A23 1.60867 -0.00002 0.00000 -0.00032 0.00007 1.60874 A24 1.52160 0.00002 0.00000 -0.00133 -0.00099 1.52061 A25 0.08881 0.00001 0.00000 0.00163 0.00168 0.09049 A26 1.01679 0.00002 0.00000 0.00293 0.00360 1.02039 A27 1.10381 -0.00002 0.00000 0.00408 0.00472 1.10852 A28 1.10554 0.00003 0.00000 0.00471 0.00534 1.11088 A29 1.19256 -0.00001 0.00000 0.00584 0.00645 1.19901 A30 0.08707 -0.00004 0.00000 0.00101 0.00106 0.08813 D1 0.00011 0.00000 0.00000 -0.00014 -0.00005 0.00006 D2 -3.14150 0.00000 0.00000 -0.00010 -0.00007 -3.14158 D3 -3.14153 0.00000 0.00000 -0.00013 -0.00002 -3.14155 D4 0.00004 0.00000 0.00000 -0.00009 -0.00004 0.00000 D5 -0.00009 0.00000 0.00000 0.00011 0.00002 -0.00007 D6 -3.12359 0.00000 0.00000 -0.02342 -0.02332 3.13628 D7 -3.12342 0.00000 0.00000 -0.02363 -0.02341 3.13635 D8 3.09089 0.00001 0.00000 0.06091 0.06092 -3.13137 D9 3.08208 0.00000 0.00000 0.07161 0.07166 -3.12945 D10 3.14155 0.00000 0.00000 0.00010 -0.00001 3.14154 D11 0.01806 0.00000 0.00000 -0.02343 -0.02335 -0.00529 D12 0.01822 0.00000 0.00000 -0.02364 -0.02345 -0.00523 D13 -0.05065 0.00001 0.00000 0.06090 0.06089 0.01024 D14 -0.05947 0.00000 0.00000 0.07160 0.07162 0.01216 D15 -0.00003 0.00000 0.00000 0.00004 0.00002 0.00000 D16 -3.14155 0.00000 0.00000 -0.00002 -0.00005 3.14158 D17 3.14159 0.00000 0.00000 0.00000 0.00004 -3.14155 D18 0.00006 0.00000 0.00000 -0.00006 -0.00003 0.00003 D19 -0.00006 0.00000 0.00000 0.00007 0.00003 -0.00003 D20 3.14158 0.00000 0.00000 0.00002 0.00003 -3.14158 D21 3.14146 0.00000 0.00000 0.00014 0.00011 3.14157 D22 -0.00008 0.00000 0.00000 0.00008 0.00010 0.00002 D23 0.00008 0.00000 0.00000 -0.00011 -0.00006 0.00002 D24 -3.14150 0.00000 0.00000 -0.00017 -0.00008 -3.14158 D25 -3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14157 D26 0.00005 0.00000 0.00000 -0.00011 -0.00008 -0.00003 D27 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 D28 3.10499 0.00000 0.00000 0.04725 0.04731 -3.13088 D29 3.09770 0.00000 0.00000 0.05643 0.05653 -3.12896 D30 -3.11623 -0.00001 0.00000 -0.03051 -0.03048 3.13647 D31 -3.11638 0.00000 0.00000 -0.03045 -0.03034 3.13646 D32 3.14158 0.00000 0.00000 0.00008 0.00005 -3.14156 D33 -0.03661 0.00000 0.00000 0.04730 0.04733 0.01071 D34 -0.04391 0.00000 0.00000 0.05649 0.05655 0.01264 D35 0.02535 -0.00001 0.00000 -0.03046 -0.03047 -0.00512 D36 0.02519 0.00000 0.00000 -0.03039 -0.03032 -0.00513 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.121353 0.001800 NO RMS Displacement 0.029543 0.001200 NO Predicted change in Energy=-1.070610D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-M62\Freq\RB3LYP\LANL2DZ\C5H9N1\VNAMENSKIY\15-May-2008\0\\#N G EOM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/LANL2DZ FREQ\\Title C ard Required\\0,1\C,0.5108653148,-0.0164388005,-0.437369807\C,0.169273 7402,-0.0194821608,0.9289544877\C,1.2039007508,0.0010360286,1.88365525 88\C,2.5385795504,0.0237463455,1.4358246971\C,2.78566004,0.0249556319, 0.0492261073\N,1.794865157,0.0052908884,-0.8793986938\H,0.9766854679,- 0.0006842864,2.9466911072\H,-0.2571898301,-0.031750018,-1.2065841956\H ,-0.8744591381,-0.0373576828,1.2293464259\H,3.3680167315,0.0400660681, 2.1370120934\H,3.8012196774,0.042038454,-0.3383924917\H,0.9751386471,0 .0347651701,-3.5187904536\H,0.4808432553,0.037761142,-4.0766903771\H,3 .6046388602,-0.0373636384,-2.9622537708\H,4.2789143064,-0.0431993626,- 3.2802410763\\Version=x86-Linux-G03RevB.05\HF=-250.5901739\RMSD=2.094e -09\RMSF=2.542e-05\Dipole=-0.2444049,-0.00131,1.1425564\DipoleDeriv=0. 2059457,0.0050162,0.0065631,0.0057467,-0.0721353,0.0000359,0.2475941,0 .0043457,0.2715217,0.0356711,0.0028368,-0.0473266,0.0017956,-0.1192772 ,-0.000781,-0.1845408,-0.0036258,-0.2410501,0.1019365,0.0038823,-0.021 6956,0.0038706,-0.1173424,0.0002844,-0.0216882,0.0003047,0.1988612,-0. 0972718,0.0007572,0.1117536,0.00066,-0.1191861,0.0015421,0.2490795,0.0 045408,-0.1081681,0.3119147,0.0067729,0.0117373,0.0060199,-0.0721199,0 .0017877,-0.229445,-0.0027885,0.1658109,-0.4224543,-0.0014181,0.001471 4,-0.0001816,-0.2582682,-0.0004381,0.0012906,-0.0002523,-0.4277899,0.0 879709,-0.0010313,0.042149,-0.0009876,0.151962,0.0002099,0.0422022,0.0 001898,-0.1004257,-0.0413328,-0.0032287,-0.0896849,-0.0033322,0.140387 8,-0.0021926,-0.1097375,-0.0024675,0.0244868,-0.0962182,-0.004558,0.05 24078,-0.0045155,0.1670368,0.0008229,0.061316,0.0008476,0.0758254,-0.0 248918,-0.0036502,-0.0975384,-0.0036042,0.166964,-0.0021404,-0.1065272 ,-0.002269,0.0045704,-0.1048791,-0.0042466,0.0319129,-0.0042573,0.1404 241,0.0007966,0.0520518,0.0012473,0.0876176,0.0544348,-0.0005457,0.034 5249,-0.0007785,0.0322716,-0.0005496,0.0319973,-0.000486,0.1147062,-0. 0443595,0.0001175,-0.0082291,0.000327,-0.0363889,0.0005355,-0.0057388, 0.0001868,-0.0788417,0.0893434,-0.0009494,-0.0473281,-0.0014307,0.0323 074,0.0006533,-0.0443089,0.0004146,0.0814104,-0.0558097,0.0002451,0.01 92826,0.000668,-0.0366354,-0.0005665,0.0164548,-0.0001882,-0.0685351\P olar=75.9932217,0.6869304,23.0932212,0.4373137,0.1130372,73.9201331\Po larDeriv=0.1501209,0.0615793,-1.0478309,-0.3207151,0.0595911,-2.580227 5,0.073069,-2.0900193,-0.1104463,0.0547578,-3.5092322,-0.0377652,-3.28 10209,-0.0665025,0.878827,-0.7678552,-0.0195632,-1.5754653,-2.0428429, 0.0287147,1.3817223,1.6364241,0.0056538,-0.9761553,0.1435731,-5.015111 1,-0.1487004,0.0279238,1.0506875,-0.0270674,0.9557045,0.0205243,0.6311 975,1.7525002,0.0287561,0.6312,0.8165612,0.0212829,0.338658,-2.4579065 ,-0.1297718,-1.7064528,0.0524887,-0.9399867,-0.0094487,-0.1218004,4.39 57143,-0.044395,1.6837672,0.0581557,-1.5915023,-0.8192803,-0.0145746,2 .4499572,-0.3116448,-0.0453215,-1.5175883,1.7839966,-0.0148024,2.42491 19,-0.1481201,4.1468061,0.1351988,-0.0329762,3.0112658,0.0429051,2.278 7143,0.0327346,0.0132715,-0.3447633,-0.0132986,0.4088312,1.960254,-0.0 481623,0.5950826,-1.0755739,0.038997,2.2442526,-0.0888931,3.3438112,0. 1284469,0.0052384,-2.3485981,0.0325766,-3.0352926,-0.0910552,1.230187, -0.6274816,-0.0036794,-0.3952937,0.4541424,-0.0194425,0.2366163,-1.409 7054,0.0576893,2.2510373,-0.0277494,0.5004463,0.0093253,0.0581031,-2.3 457563,0.0323993,-0.3097772,0.0284259,-1.1051798,2.489968,0.0312716,-1 2.3703743,-0.7707368,-0.0045181,-0.1222915,1.6401159,0.0109125,-1.5911 385,-0.006416,-0.1682224,-0.00366,0.0128396,0.7859269,-0.0100232,0.948 9672,0.0033131,0.5771705,-1.7389048,-0.0114352,10.1025726,-5.5051356,- 0.0866707,-0.3201925,-3.3584007,-0.057789,-2.6363906,-0.0775096,-0.780 3634,-0.0368042,-0.054559,-0.4932426,-0.0491146,-2.9578738,-0.0489118, -0.5359034,-3.3118922,-0.0653028,-5.2599464,-10.0675937,-0.1547362,-0. 5962729,2.3078255,0.0359252,-1.3799847,-0.1575632,-0.4810648,-0.026706 4,0.0326244,0.181069,-0.0211211,2.1635419,0.0368053,-0.0444136,-2.0154 806,-0.0342488,1.1312605,6.0886776,0.1009786,0.561395,3.654689,0.06447 35,3.0095917,0.1043413,0.3649579,0.0252035,0.0654205,0.3623004,0.06019 99,3.2638222,0.0633131,0.2041629,3.5309735,0.0722028,4.4283866,9.25809 3,0.1378443,0.5117554,-2.3131221,-0.037832,1.5330811,0.1246968,0.91466 46,0.0413871,-0.0302478,-0.1310538,0.0170739,-2.2262517,-0.0285062,-0. 3578172,2.3186955,0.0333701,-1.9354555,4.6868674,-0.0308552,-0.0303805 ,2.4824071,-0.0325069,1.3296038,-0.029649,2.694401,-0.022733,-0.015928 8,3.1256551,-0.0377544,-0.192133,-0.0017742,0.0289362,2.9025993,-0.058 4951,10.1573726,-4.7632082,0.0244278,0.0068935,-2.7778658,0.0209025,-0 .9650762,0.0135903,-2.8099601,0.0393456,0.0112763,-3.6499582,0.011438, 0.2704565,0.001581,0.0189152,-2.8237743,0.0321574,-8.6667806,-6.950082 8,0.060718,0.0167617,2.7708495,-0.0457564,-2.5844453,0.04486,-3.715729 2,0.0485026,-0.0233334,1.8152291,0.0406837,0.9187474,-0.0093529,0.0372 551,-5.1138041,0.061497,5.8845994,6.9965283,-0.0458391,-0.0143283,-2.5 630183,0.0243136,1.6273925,-0.0207189,4.03537,-0.0689109,0.0106618,-2. 2500069,-0.0100358,-0.4813721,0.00125,0.0148933,4.5684998,-0.0386573,- 4.9908641\HyperPolar=3.3492097,-0.427397,-1.7989573,0.0083344,-7.67496 9,0.8732776,8.4056141,15.5593084,0.1236343,-79.990245\PG=C01 [X(C5H9N1 )]\NImag=0\\0.70053563,0.00963830,0.16259342,0.07036636,0.00245592,0.7 0809326,-0.14160766,-0.00101792,0.07076179,0.75714909,-0.00115342,-0.0 7451513,0.00071041,0.01088068,0.14200307,0.00719242,-0.00042138,-0.320 40810,-0.02095501,0.00080165,0.66643155,0.05945279,0.00074730,-0.05548 669,-0.24610208,-0.00332840,-0.08053306,0.67157039,0.00084630,0.010056 39,-0.00111944,-0.00346642,-0.06859080,-0.00179571,0.00924977,0.149209 78,-0.01615724,-0.00041366,-0.04704396,-0.13772125,-0.00281670,-0.2298 4276,-0.01853503,0.00103208,0.75548146,-0.03254856,-0.00031980,0.02944 617,-0.04829965,-0.00107815,-0.04019935,-0.32475915,-0.00433141,0.0948 7261,0.72656237,-0.00030165,-0.01067695,0.00046406,-0.00099497,0.00717 558,-0.00058754,-0.00447695,-0.06861423,0.00150143,0.01049756,0.141950 20,0.04527556,0.00073408,-0.04069652,-0.00865879,-0.00005093,0.0603092 3,0.03776264,0.00046344,-0.15076490,0.04827477,0.00211480,0.69681480,- 0.08375949,-0.00161797,-0.01116385,-0.00587378,0.00001705,-0.02955984, 0.01486962,0.00017425,0.04398449,-0.14258711,-0.00104273,0.07243912,0. 75439763,-0.00171400,0.00577200,-0.00011736,0.00005835,-0.01073109,-0. 00064882,0.00027616,0.01004319,0.00073950,-0.00119741,-0.07461320,0.00 073971,0.01034112,0.16268393,-0.04746637,-0.00075588,0.04760135,-0.013 91335,-0.00037277,-0.06734737,0.08321203,0.00145503,-0.00232771,0.0092 4212,-0.00039003,-0.31929070,-0.04989006,0.00026292,0.65384499,-0.3065 7495,-0.00404410,0.04793492,-0.00229783,-0.00025204,0.09760625,-0.0763 5276,-0.00119920,-0.01721798,0.05079604,0.00030262,-0.07452495,-0.2370 7810,-0.00312124,-0.09415072,0.62852182,-0.00399012,-0.07154584,0.0006 9442,-0.00036767,0.02435880,0.00166183,-0.00119596,-0.01091107,-0.0002 8222,0.00040930,0.02438325,-0.00148014,-0.00314100,-0.07141966,-0.0019 7474,0.00940328,0.10101511,0.06101552,0.00093174,-0.13430530,0.0438178 4,0.00072495,-0.00062131,-0.01721391,-0.00027421,0.00038136,-0.0207658 8,-0.00054989,-0.05373644,-0.10716098,-0.00220835,-0.20372725,0.054461 36,0.00162092,0.38586233,-0.00350528,-0.00022244,-0.00331570,0.0084326 2,-0.00000836,-0.02519803,-0.07125573,-0.00037762,0.05897714,-0.001071 97,-0.00005174,0.03098292,-0.00552770,-0.00024842,0.00088293,-0.000730 32,0.00005793,-0.00032130,0.07196992,-0.00022201,0.00857894,-0.0000803 7,0.00007169,0.00565262,-0.00048982,-0.00037935,-0.04295677,0.00041312 ,-0.00012806,0.00566583,0.00053068,-0.00024845,0.00857444,0.00000050,0 .00005715,-0.00398833,0.00000486,0.00066018,0.02744186,-0.00362772,-0. 00008371,-0.00010380,0.00978798,0.00013214,-0.01390983,0.05899034,0.00 041424,-0.33500861,-0.00402045,-0.00009542,-0.00442666,0.00119633,0.00 000644,0.00192157,-0.00031921,0.00000429,0.00070576,-0.06225048,-0.000 40357,0.35020226,-0.18834242,-0.00287796,-0.14268145,0.00845597,0.0000 4794,0.01036867,0.00025066,-0.00011393,0.00252795,-0.00025234,0.000005 70,0.00028730,-0.00291781,-0.00023278,0.00135801,-0.03162836,-0.000537 66,-0.01865512,0.00034474,0.00001235,0.00030682,0.21411995,-0.00288734 ,-0.04235342,-0.00287926,-0.00002542,0.00693638,0.00013196,-0.00011345 ,0.00703100,0.00002029,0.00000770,-0.00059667,0.00000891,-0.00022827,0 .01050834,0.00000298,-0.00046141,-0.00378779,-0.00028494,0.00000915,-0 .00030012,0.00000388,0.00362063,0.02714806,-0.14656265,-0.00296093,-0. 21013169,-0.02306202,-0.00045454,-0.01352960,0.00266141,0.00002403,-0. 00418213,0.00117125,0.00002135,-0.00003014,0.00421703,0.00005724,0.001 32432,0.01304540,0.00027583,0.01206415,-0.00105680,-0.00001977,-0.0008 8569,0.14845526,0.00302949,0.21479374,-0.00345932,-0.00010721,-0.00550 475,-0.32627236,-0.00493151,0.07853891,-0.01431554,-0.00030079,0.01152 006,-0.00088853,-0.00016972,-0.00353677,0.00123561,0.00002813,-0.00049 046,0.00157940,-0.00011463,0.00120537,0.00077678,0.00008674,-0.0006774 4,0.00071374,0.00006982,0.00070070,0.34152013,-0.00001755,0.00180218,- 0.00010918,-0.00494435,-0.04005615,0.00131684,-0.00037292,0.00387443,0 .00021788,-0.00016992,0.00823525,-0.00008780,0.00002749,-0.00039072,-0 .00001033,-0.00011447,0.00821561,-0.00001020,0.00008949,-0.00417057,-0 .00000075,0.00006592,-0.00311456,0.00001723,0.00542545,0.02725277,0.03 210311,0.00056781,-0.00089143,0.07801285,0.00130136,-0.08107798,-0.023 33171,-0.00040471,0.00909788,-0.00378185,-0.00009182,-0.00259825,-0.00 177569,-0.00003354,-0.00169106,0.00198016,0.00000202,-0.00580744,0.000 44380,0.00001848,0.00091600,-0.00087134,-0.00000731,0.00027693,-0.0821 4388,-0.00134674,0.08122554,-0.00010217,0.00000826,0.00120228,-0.00390 497,-0.00020871,0.00294045,-0.01479392,-0.00038327,-0.02224641,-0.2268 9060,-0.00363634,-0.14395979,0.00690210,0.00011057,0.00899609,0.001534 62,-0.00011443,0.00208433,0.00069985,0.00008731,0.00058611,0.00003405, 0.00003385,-0.00013040,-0.00076905,-0.00001996,-0.00084322,0.23671787, 0.00001150,-0.00038798,0.00002206,-0.00020963,0.00822730,0.00003329,-0 .00030489,0.00385080,-0.00038257,-0.00363349,-0.03998483,-0.00287510,0 .00002399,0.00178426,0.00012898,-0.00011430,0.00821606,0.00000673,0.00 008479,-0.00416953,0.00002182,0.00003323,-0.00190127,0.00000186,-0.000 01760,0.00025731,-0.00001478,0.00405927,0.02722300,0.00248724,0.000043 76,-0.00035816,0.00319645,0.00003996,0.00041343,0.01261471,0.00023688, 0.00958980,-0.14348112,-0.00286916,-0.18075010,-0.02857985,-0.00053634 ,-0.01121653,0.00131198,-0.00000863,-0.00576260,-0.00053576,0.00000112 ,0.00098280,-0.00028966,-0.00000059,0.00003284,0.00035079,0.00000614,0 .00032942,0.15192765,0.00306078,0.18628627,-0.00013146,-0.00018987,-0. 00200837,0.00033449,0.00001553,-0.00013881,0.00144694,-0.00009792,-0.0 0000234,0.00003460,-0.00013377,-0.00427722,-0.29990940,-0.00431381,0.1 0243433,-0.02639237,-0.00039456,0.00139584,-0.00014200,0.00000321,0.00 002721,-0.00070447,-0.00002148,0.00030286,-0.00012299,0.00003163,0.000 21945,0.00057848,0.00006711,0.00100292,0.32500210,-0.00020065,0.010509 47,-0.00006452,0.00001555,-0.00060098,-0.00000547,-0.00009780,0.007028 76,-0.00002849,-0.00005885,0.00693473,-0.00009751,-0.00430444,-0.04237 328,0.00167518,-0.00045081,-0.00376014,0.00004179,0.00000623,-0.000301 12,0.00000044,-0.00002375,0.00051268,0.00000427,0.00003167,-0.00190239 ,0.00000816,0.00006329,-0.00311180,0.00002651,0.00503299,0.02715817,-0 .00486721,-0.00011534,-0.00146186,-0.00101363,-0.00001770,-0.00060681, -0.00014078,-0.00003216,-0.00538067,0.02912594,0.00048948,-0.00510273, 0.10629424,0.00176356,-0.09863270,-0.03027768,-0.00051991,0.00684628,0 .00139163,0.00002442,-0.00040026,-0.00078433,-0.00001346,0.00037118,0. 00006057,0.00000592,0.00019018,-0.00056396,-0.00000190,0.00041449,-0.0 9901199,-0.00157949,0.10392328,0.00024830,0.00000320,0.00066534,-0.000 26455,-0.00000052,-0.00006731,0.00002381,-0.00000042,-0.00000366,-0.00 001518,0.00000073,0.00007429,-0.00006309,0.00000395,0.00010632,-0.0001 0389,-0.00000800,-0.00028813,-0.00001347,-0.00000102,-0.00000080,-0.00 032078,-0.00002011,0.00033429,-0.00002289,0.00000048,0.00005117,-0.000 00567,-0.00000099,0.00002826,-0.00003124,-0.00000083,-0.00006062,0.165 91285,-0.00000648,0.00017092,0.00002624,-0.00000109,0.00013068,-0.0000 0544,0.00000027,-0.00000796,-0.00000125,-0.00000584,0.00011848,-0.0000 0386,0.00000603,-0.00001465,-0.00001589,-0.00000559,-0.00098524,-0.000 01341,0.00000032,-0.00002113,-0.00000023,-0.00001074,0.00008213,0.0000 1335,0.00000026,-0.00000828,0.00000021,-0.00000035,0.00001270,-0.00000 117,-0.00000006,-0.00003450,0.00000017,-0.00096814,0.00235721,0.000732 79,0.00003432,-0.00085149,-0.00025294,0.00000809,0.00017159,0.00006536 ,0.00000054,0.00003204,0.00012527,0.00000911,0.00022853,-0.00071283,-0 .00000979,0.00044236,0.00102661,-0.00003161,-0.00021165,-0.00001011,-0 .00000210,0.00002233,0.00011078,-0.00000384,-0.00023226,-0.00003220,-0 .00000115,0.00004428,0.00000788,0.00000023,0.00009475,0.00007907,-0.00 000103,-0.00003106,0.18295665,-0.00112402,0.20943510,-0.00037234,-0.00 001420,-0.00025940,0.00027095,0.00000010,0.00006963,-0.00004156,0.0000 0065,0.00001829,-0.00003080,-0.00000255,-0.00006468,0.00027095,0.00000 665,-0.00015311,-0.00044887,0.00000516,-0.00024075,0.00001807,0.000001 08,0.00000671,0.00026605,0.00001658,-0.00009951,0.00001411,-0.00000026 ,-0.00004797,0.00000851,0.00000052,-0.00002431,0.00001535,0.00000027,0 .00004238,-0.16492513,0.00098293,-0.18387800,0.16498953,0.00000120,-0. 00002580,-0.00001201,0.00000407,-0.00004242,0.00000452,-0.00000155,-0. 00000277,0.00000081,0.00000478,-0.00006602,0.00000090,-0.00000638,0.00 003635,0.00000779,0.00000251,0.00060436,0.00001463,0.00000010,0.000007 59,0.00000037,0.00001051,-0.00014930,-0.00000924,-0.00000037,0.0000067 7,0.00000002,0.00000045,-0.00001427,0.00000070,0.00000060,0.00002039,0 .00000001,0.00097916,-0.00184831,0.00111815,-0.00099641,0.00147869,-0. 00053105,-0.00001169,0.00033404,0.00004785,-0.00000235,-0.00005751,-0. 00002644,-0.00000072,-0.00002100,-0.00013183,-0.00000705,-0.00012692,0 .00065890,0.00001671,-0.00025411,-0.00090730,0.00001997,-0.00084609,0. 00000397,0.00000055,-0.00001943,-0.00012233,-0.00000805,0.00015477,0.0 0002306,0.00000130,-0.00004105,-0.00000508,-0.00000112,-0.00005964,-0. 00006460,0.00000090,0.00000126,-0.18374074,0.00112150,-0.20919834,0.18 467344,-0.00112718,0.21017195,-0.00020048,0.00000164,-0.00038949,0.000 09954,0.00000668,-0.00013177,0.00004704,-0.00000078,0.00001014,-0.0003 0878,0.00000720,-0.00014851,0.00059680,0.00002318,-0.00004979,0.000107 89,-0.00003639,0.00045252,-0.00001122,-0.00000240,-0.00001470,-0.00002 415,-0.00000146,0.00006385,0.00002478,-0.00000083,-0.00005967,-0.00000 477,0.00000039,-0.00007402,-0.00014459,-0.00002642,-0.00029993,-0.0004 0615,0.00001239,-0.00023517,-0.00003826,-0.00000142,0.00007938,0.30491 050,0.00000027,-0.00001399,0.00002422,-0.00000945,0.00011936,0.0000031 2,-0.00000084,-0.00000836,0.00000149,-0.00000186,0.00013214,0.00000680 ,0.00000160,0.00016799,-0.00002847,-0.00002062,-0.00100943,0.00001072, 0.00000014,-0.00002146,0.00000043,-0.00000028,-0.00003591,-0.00000087, -0.00000117,0.00001255,0.00000176,0.00000044,-0.00000828,0.00000054,-0 .00000455,0.00006701,-0.00001905,0.00001551,0.00011516,0.00000175,-0.0 0000396,-0.00006708,-0.00000087,-0.00259181,0.00249460,0.00042519,0.00 000853,0.00059177,-0.00018586,-0.00001031,0.00011360,-0.00005709,-0.00 000051,0.00000893,0.00003585,-0.00001175,0.00021853,-0.00009443,-0.000 03588,-0.00116445,-0.00086552,0.00004052,-0.00048339,-0.00000544,0.000 00199,0.00002079,-0.00007688,0.00000145,-0.00003907,-0.00003994,-0.000 00083,0.00006549,0.00001059,0.00000134,0.00002690,-0.00007438,0.000002 41,-0.00038939,-0.00005225,0.00000536,0.00025551,0.00005815,-0.0000032 6,-0.00017145,-0.14169730,0.00124177,0.07010486,0.00036741,0.00001276, 0.00043284,-0.00011977,-0.00000687,0.00006686,-0.00004051,0.00000079,- 0.00002675,0.00025966,-0.00000339,0.00007412,-0.00055623,-0.00002045,- 0.00011795,-0.00093232,0.00002475,0.00021328,0.00001568,0.00000158,0.0 0000928,0.00000516,0.00000120,-0.00004067,-0.00001386,-0.00000021,0.00 004479,-0.00000433,0.00000011,0.00006472,0.00016655,0.00001353,0.00010 538,-0.00001293,-0.00000392,0.00001685,0.00000344,0.00000275,0.0000427 7,-0.30464816,0.00261656,0.14261931,0.30551021,-0.00000435,0.00003580, -0.00001519,0.00000658,-0.00006722,0.00000098,-0.00000138,-0.00000239, -0.00000171,0.00000545,-0.00004357,-0.00000397,-0.00000230,-0.00002791 ,0.00001473,0.00001820,0.00061430,-0.00001531,0.00000024,0.00000773,-0 .00000037,0.00000080,0.00002045,0.00000071,0.00000093,-0.00001420,-0.0 0000094,-0.00000039,0.00000654,-0.00000049,0.00000495,-0.00014700,0.00 001545,-0.00000300,-0.00006723,0.00000133,0.00000345,0.00006184,-0.000 00190,0.00261002,-0.00194430,-0.00124082,-0.00263919,0.00156715,-0.000 38593,-0.00001357,-0.00036811,0.00013811,0.00000674,-0.00003810,0.0000 1822,0.00000122,-0.00001973,0.00008650,0.00000243,-0.00004773,0.000147 42,0.00000401,0.00051729,0.00089668,-0.00002255,-0.00035838,0.00001125 ,-0.00000008,-0.00001724,0.00006632,-0.00000150,0.00001268,0.00002598, 0.00000168,-0.00003851,-0.00000652,-0.00000161,-0.00002369,0.00011602, 0.00001685,0.00025880,-0.00000281,-0.00000157,-0.00020168,-0.00010087, 0.00000378,0.00013351,0.14249445,-0.00124334,-0.06915863,-0.14350481,0 .00124750,0.06934953\\-0.00007717,0.00000935,0.00001846,0.00005649,-0. 00000417,0.00003026,-0.00002712,0.00000158,-0.00002267,-0.00000454,-0. 00000710,-0.00001080,0.00001974,-0.00001045,0.00000924,0.00000745,0.00 001502,0.00002465,0.00001344,-0.00000243,0.00000036,0.00002080,-0.0000 0838,-0.00000483,-0.00000520,0.00000017,-0.00000708,-0.00000428,0.0000 0087,0.00000724,-0.00000323,0.00001365,-0.00001220,-0.00000128,-0.0000 0127,-0.00000135,0.00000186,-0.00000006,-0.00001450,-0.00006946,-0.000 00912,0.00003591,0.00007250,0.00000235,-0.00005269\\\@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 16 minutes 16.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu May 15 18:48:07 2008.