Entering Link 1 = C:\G09W\l1.exe PID= 3392. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 01-Nov-2010 ****************************************** %chk=F:\Computational Lab\Module 2\Si-N-SiInput.chk ------------------------------------------------- # opt=maxcycle=50 b3lyp/lanl2dz geom=connectivity ------------------------------------------------- 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=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//1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -1.41216 -3.77984 4.66813 N -0.78882 -2.89832 3.14128 Si -1.41216 -1.13527 3.14126 Cl -0.69218 -5.81631 4.66813 Cl -3.57216 -3.77981 4.66813 Cl -0.69215 -2.76161 6.43176 Cl 0.90118 -2.89831 3.14129 Cl -0.69179 -0.11692 1.37785 Cl -3.57216 -1.13527 3.14081 Cl -0.69253 -0.11715 4.90511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.87 estimate D2E/DX2 ! ! R2 R(1,4) 2.16 estimate D2E/DX2 ! ! R3 R(1,5) 2.16 estimate D2E/DX2 ! ! R4 R(1,6) 2.16 estimate D2E/DX2 ! ! R5 R(2,3) 1.87 estimate D2E/DX2 ! ! R6 R(2,7) 1.69 estimate D2E/DX2 ! ! R7 R(3,8) 2.16 estimate D2E/DX2 ! ! R8 R(3,9) 2.16 estimate D2E/DX2 ! ! R9 R(3,10) 2.16 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.4713 estimate D2E/DX2 ! ! A10 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,9) 109.4713 estimate D2E/DX2 ! ! A12 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,3,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,3,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,3,10) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 179.9989 estimate D2E/DX2 ! ! D2 D(4,1,2,7) -60.0011 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 59.9989 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 179.9989 estimate D2E/DX2 ! ! D5 D(6,1,2,3) -60.0011 estimate D2E/DX2 ! ! D6 D(6,1,2,7) 59.9989 estimate D2E/DX2 ! ! D7 D(1,2,3,8) 179.9878 estimate D2E/DX2 ! ! D8 D(1,2,3,9) -60.0122 estimate D2E/DX2 ! ! D9 D(1,2,3,10) 59.9878 estimate D2E/DX2 ! ! D10 D(7,2,3,8) 59.9878 estimate D2E/DX2 ! ! D11 D(7,2,3,9) 179.9878 estimate D2E/DX2 ! ! D12 D(7,2,3,10) -60.0122 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.412159 -3.779837 4.668127 2 7 0 -0.788815 -2.898318 3.141278 3 14 0 -1.412155 -1.135268 3.141261 4 17 0 -0.692184 -5.816313 4.668127 5 17 0 -3.572159 -3.779810 4.668127 6 17 0 -0.692147 -2.761612 6.431760 7 17 0 0.901185 -2.898313 3.141294 8 17 0 -0.691788 -0.116918 1.377845 9 17 0 -3.572155 -1.135275 3.140807 10 17 0 -0.692530 -0.117145 4.905111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.870000 0.000000 3 Si 3.053697 1.870000 0.000000 4 Cl 2.160000 3.294738 4.976129 0.000000 5 Cl 2.160000 3.294738 3.740393 3.527265 0.000000 6 Cl 2.160000 3.294739 3.740427 3.527265 3.527265 7 Cl 2.908585 1.690000 2.908586 3.658520 4.808229 8 Cl 4.976129 3.294738 2.160000 6.580962 5.704320 9 Cl 3.740588 3.294739 2.160000 5.704302 3.053895 10 Cl 3.740232 3.294738 2.160000 5.704093 4.665141 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.658492 0.000000 8 Cl 5.704074 3.658343 0.000000 9 Cl 4.665811 4.808230 3.527265 0.000000 10 Cl 3.053500 3.658670 3.527265 3.527265 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.526848 0.109100 -0.106303 2 7 0 0.000000 -0.647580 -0.876414 3 14 0 1.526849 0.109099 -0.106303 4 17 0 -3.290481 -0.764896 -0.995871 5 17 0 -1.526828 2.241129 -0.452788 6 17 0 -1.526870 -0.274907 2.019288 7 17 0 -0.000001 -2.315691 -0.605295 8 17 0 3.290481 -0.765236 -0.995538 9 17 0 1.527067 2.241063 -0.453193 10 17 0 1.526631 -0.274504 2.019361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5132811 0.3145182 0.2799422 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 287.7938815384 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2229. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532318. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.248307354 A.U. after 14 cycles Convg = 0.8420D-08 -V/T = 2.7192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.45376 -1.03570 -0.90218 -0.89374 -0.87102 Alpha occ. eigenvalues -- -0.86471 -0.85994 -0.85788 -0.79874 -0.61044 Alpha occ. eigenvalues -- -0.57820 -0.51610 -0.50264 -0.48875 -0.46258 Alpha occ. eigenvalues -- -0.45457 -0.44828 -0.43431 -0.41217 -0.40245 Alpha occ. eigenvalues -- -0.38786 -0.38405 -0.37660 -0.37640 -0.37370 Alpha occ. eigenvalues -- -0.37330 -0.36435 -0.36324 -0.35713 -0.34279 Alpha occ. eigenvalues -- -0.33829 -0.31682 Alpha virt. eigenvalues -- -0.13867 -0.11153 -0.09521 -0.05405 -0.03528 Alpha virt. eigenvalues -- -0.03056 -0.00405 0.01446 0.02475 0.25080 Alpha virt. eigenvalues -- 0.25522 0.26662 0.28443 0.31619 0.34469 Alpha virt. eigenvalues -- 0.45603 0.47218 0.55275 0.59259 0.62402 Alpha virt. eigenvalues -- 0.63680 0.64532 0.64635 0.67037 0.68559 Alpha virt. eigenvalues -- 0.68588 0.70248 0.70554 0.71211 0.71472 Alpha virt. eigenvalues -- 0.72887 0.72906 0.76111 0.77398 0.78063 Alpha virt. eigenvalues -- 0.79465 0.80056 0.85481 0.91113 1.20583 Alpha virt. eigenvalues -- 4.43993 6.11187 6.52904 6.54730 7.73597 Alpha virt. eigenvalues -- 8.44115 8.70321 12.76674 14.62589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.482026 0.086842 -0.134628 0.249312 0.231302 0.230606 2 N 0.086842 7.944130 0.086840 -0.031511 -0.023850 -0.041592 3 Si -0.134628 0.086840 2.482024 -0.001322 -0.005793 -0.013982 4 Cl 0.249312 -0.031511 -0.001322 7.055449 -0.030392 -0.032235 5 Cl 0.231302 -0.023850 -0.005793 -0.030392 7.089285 -0.030664 6 Cl 0.230606 -0.041592 -0.013982 -0.032235 -0.030664 7.109925 7 Cl -0.055085 -0.021267 -0.055081 -0.002034 0.000615 0.001888 8 Cl -0.001322 -0.031510 0.249311 -0.000001 -0.000009 -0.000015 9 Cl -0.005798 -0.023850 0.231308 -0.000009 -0.041977 -0.000085 10 Cl -0.013978 -0.041594 0.230601 -0.000015 -0.000086 -0.038061 7 8 9 10 1 Si -0.055085 -0.001322 -0.005798 -0.013978 2 N -0.021267 -0.031510 -0.023850 -0.041594 3 Si -0.055081 0.249311 0.231308 0.230601 4 Cl -0.002034 -0.000001 -0.000009 -0.000015 5 Cl 0.000615 -0.000009 -0.041977 -0.000086 6 Cl 0.001888 -0.000015 -0.000085 -0.038061 7 Cl 6.926388 -0.002036 0.000615 0.001889 8 Cl -0.002036 7.055452 -0.030391 -0.032235 9 Cl 0.000615 -0.030391 7.089281 -0.030665 10 Cl 0.001889 -0.032235 -0.030665 7.109928 Mulliken atomic charges: 1 1 Si 0.930723 2 N -0.902639 3 Si 0.930721 4 Cl -0.207242 5 Cl -0.188431 6 Cl -0.185784 7 Cl 0.204108 8 Cl -0.207244 9 Cl -0.188429 10 Cl -0.185785 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.930723 2 N -0.902639 3 Si 0.930721 4 Cl -0.207242 5 Cl -0.188431 6 Cl -0.185784 7 Cl 0.204108 8 Cl -0.207244 9 Cl -0.188429 10 Cl -0.185785 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1829.4292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.6438 Z= 0.0376 Tot= 0.6449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.3707 YY= -116.8554 ZZ= -120.9535 XY= -0.0001 XZ= 0.0001 YZ= -0.2048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6441 YY= 2.8711 ZZ= -1.2269 XY= -0.0001 XZ= 0.0001 YZ= -0.2048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -16.8370 ZZZ= 0.9761 XYY= -0.0006 XXY= 3.1269 XXZ= 4.4505 XZZ= 0.0007 YZZ= 2.1731 YYZ= 3.3066 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2791.8901 YYYY= -1297.4763 ZZZZ= -950.8059 XXXY= -0.0001 XXXZ= -0.0001 YYYX= 0.0010 YYYZ= -2.0192 ZZZX= -0.0016 ZZZY= -5.8699 XXYY= -691.3861 XXZZ= -628.5811 YYZZ= -385.3115 XXYZ= 2.0814 YYXZ= 0.0016 ZZXY= -0.0018 N-N= 2.877938815384D+02 E-N=-9.277805976381D+02 KE= 9.728250215715D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2229. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.001927379 -0.012261260 -0.015327816 2 7 -0.098948349 0.025750214 0.044597972 3 14 -0.001929034 -0.007144069 -0.018283185 4 17 -0.001471118 0.007347010 -0.001302744 5 17 0.007326479 -0.012063993 0.005804725 6 17 -0.000433026 -0.014735230 0.007133784 7 17 0.091963692 -0.006694647 -0.011593253 8 17 -0.001472662 -0.004801998 0.005710532 9 17 0.007327128 0.011057254 -0.007547343 10 17 -0.000435731 0.013546719 -0.009192673 ------------------------------------------------------------------- Cartesian Forces: Max 0.098948349 RMS 0.027673884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.149629647 RMS 0.035594452 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00768 0.00768 0.04139 0.11538 0.11538 Eigenvalues --- 0.11538 0.11538 0.16276 0.21232 0.21232 Eigenvalues --- 0.21232 0.21232 0.21232 0.21232 0.21296 Eigenvalues --- 0.21296 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.37121 RFO step: Lambda=-1.28356121D-01 EMin= 7.67586934D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.25894603 RMS(Int)= 0.01762695 Iteration 2 RMS(Cart)= 0.04457777 RMS(Int)= 0.00196705 Iteration 3 RMS(Cart)= 0.00100129 RMS(Int)= 0.00190342 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00190342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53379 0.01077 0.00000 0.01756 0.01756 3.55135 R2 4.08181 -0.00742 0.00000 -0.01212 -0.01212 4.06969 R3 4.08181 -0.00733 0.00000 -0.01197 -0.01197 4.06984 R4 4.08181 -0.00127 0.00000 -0.00207 -0.00207 4.07974 R5 3.53379 0.01077 0.00000 0.01757 0.01757 3.55135 R6 3.19364 0.09196 0.00000 0.10246 0.10246 3.29610 R7 4.08181 -0.00742 0.00000 -0.01212 -0.01212 4.06969 R8 4.08181 -0.00733 0.00000 -0.01197 -0.01197 4.06984 R9 4.08181 -0.00127 0.00000 -0.00207 -0.00207 4.07974 A1 1.91063 -0.02396 0.00000 -0.04250 -0.04187 1.86876 A2 1.91063 0.03061 0.00000 0.04837 0.04681 1.95744 A3 1.91063 0.04140 0.00000 0.06483 0.06340 1.97403 A4 1.91063 -0.01539 0.00000 -0.03048 -0.03000 1.88063 A5 1.91063 -0.01899 0.00000 -0.03460 -0.03388 1.87675 A6 1.91063 -0.01368 0.00000 -0.00561 -0.00866 1.90198 A7 1.91063 0.14963 0.00000 0.23539 0.23154 2.14217 A8 1.91063 -0.03440 0.00000 -0.02770 -0.03333 1.87730 A9 1.91063 -0.03439 0.00000 -0.02769 -0.03332 1.87732 A10 1.91063 -0.02396 0.00000 -0.04250 -0.04187 1.86876 A11 1.91063 0.03060 0.00000 0.04836 0.04679 1.95742 A12 1.91063 0.04141 0.00000 0.06484 0.06342 1.97405 A13 1.91063 -0.01539 0.00000 -0.03048 -0.03001 1.88063 A14 1.91063 -0.01899 0.00000 -0.03460 -0.03387 1.87676 A15 1.91063 -0.01368 0.00000 -0.00561 -0.00866 1.90198 D1 3.14157 -0.01518 0.00000 -0.04923 -0.04989 3.09169 D2 -1.04722 0.01327 0.00000 0.04405 0.04490 -1.00231 D3 1.04718 -0.00041 0.00000 -0.01549 -0.01491 1.03226 D4 3.14157 0.02804 0.00000 0.07778 0.07988 -3.06174 D5 -1.04722 -0.02775 0.00000 -0.07794 -0.08013 -1.12735 D6 1.04718 0.00069 0.00000 0.01533 0.01466 1.06184 D7 3.14138 0.01518 0.00000 0.04921 0.04987 -3.09193 D8 -1.04741 0.00040 0.00000 0.01546 0.01488 -1.03253 D9 1.04698 0.02774 0.00000 0.07791 0.08010 1.12709 D10 1.04698 -0.01326 0.00000 -0.04405 -0.04491 1.00207 D11 3.14138 -0.02804 0.00000 -0.07780 -0.07990 3.06148 D12 -1.04741 -0.00070 0.00000 -0.01536 -0.01468 -1.06209 Item Value Threshold Converged? Maximum Force 0.149630 0.000450 NO RMS Force 0.035594 0.000300 NO Maximum Displacement 0.755410 0.001800 NO RMS Displacement 0.295953 0.001200 NO Predicted change in Energy=-5.961850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.428744 -3.870986 4.755547 2 7 0 -0.887679 -2.802405 3.307399 3 14 0 -1.428748 -1.013985 3.106029 4 17 0 -0.608504 -5.835887 4.432584 5 17 0 -3.570875 -4.063779 4.866819 6 17 0 -0.688165 -3.161358 6.655244 7 17 0 0.855373 -2.834333 3.252128 8 17 0 -0.608093 -0.311101 1.243124 9 17 0 -3.570861 -0.821317 2.994182 10 17 0 -0.688615 0.276341 4.670680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.879295 0.000000 3 Si 3.298994 1.879295 0.000000 4 Cl 2.153587 3.247460 5.067868 0.000000 5 Cl 2.153666 3.349984 4.121933 3.479162 0.000000 6 Cl 2.158906 3.372939 4.213858 3.478458 3.510390 7 Cl 2.924398 1.744220 2.924418 3.541996 4.869336 8 Cl 5.067876 3.247460 2.153587 6.379336 5.999319 9 Cl 4.122081 3.349967 2.153667 5.999206 3.744373 10 Cl 4.213705 3.372957 2.158905 6.117389 5.213687 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.751087 0.000000 8 Cl 6.117305 3.541827 0.000000 9 Cl 5.214317 4.869324 3.479155 0.000000 10 Cl 3.969417 3.751331 3.478464 3.510391 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.649495 0.135343 -0.074909 2 7 0 0.000000 -0.549397 -0.659756 3 14 0 1.649499 0.135331 -0.074906 4 17 0 -3.189662 -0.939875 -1.128345 5 17 0 -1.872084 2.226140 -0.541059 6 17 0 -1.984806 -0.152300 2.038312 7 17 0 -0.000023 -2.264573 -0.342778 8 17 0 3.189673 -0.940243 -1.127968 9 17 0 1.872289 2.226002 -0.541533 10 17 0 1.984611 -0.151837 2.038411 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5027748 0.2815450 0.2553727 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 279.7688728707 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532318. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.276631624 A.U. after 15 cycles Convg = 0.9114D-08 -V/T = 2.7229 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000323547 0.001738421 -0.021851728 2 7 -0.066446497 0.023561407 0.040806795 3 14 0.000322705 -0.019794160 -0.009421226 4 17 -0.000844461 0.003617107 -0.000851826 5 17 0.004333141 0.003467829 -0.002324298 6 17 -0.000323724 0.001619811 -0.001790270 7 17 0.059470261 -0.005557770 -0.009623770 8 17 -0.000845206 -0.002545908 0.002706269 9 17 0.004333323 -0.003746285 0.001842167 10 17 -0.000323089 -0.002360452 0.000507886 ------------------------------------------------------------------- Cartesian Forces: Max 0.066446497 RMS 0.019468185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059839470 RMS 0.012752707 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.83D-02 DEPred=-5.96D-02 R= 4.75D-01 Trust test= 4.75D-01 RLast= 3.51D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Linear search step of 0.303 exceeds DXMaxT= 0.300 but not scaled. Quartic linear search produced a step of 1.01997. Iteration 1 RMS(Cart)= 0.24240343 RMS(Int)= 0.01746986 Iteration 2 RMS(Cart)= 0.04096095 RMS(Int)= 0.00389056 Iteration 3 RMS(Cart)= 0.00094700 RMS(Int)= 0.00386313 Iteration 4 RMS(Cart)= 0.00000135 RMS(Int)= 0.00386313 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00386313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55135 -0.02761 0.01792 0.00000 0.01792 3.56927 R2 4.06969 -0.00349 -0.01236 0.00000 -0.01236 4.05733 R3 4.06984 -0.00474 -0.01221 0.00000 -0.01221 4.05763 R4 4.07974 -0.00115 -0.00211 0.00000 -0.00211 4.07763 R5 3.55135 -0.02761 0.01792 0.00000 0.01792 3.56927 R6 3.29610 0.05984 0.10451 0.00000 0.10451 3.40061 R7 4.06969 -0.00349 -0.01236 0.00000 -0.01236 4.05733 R8 4.06984 -0.00474 -0.01221 0.00000 -0.01221 4.05763 R9 4.07974 -0.00115 -0.00211 0.00000 -0.00211 4.07763 A1 1.86876 -0.00109 -0.04271 0.00000 -0.04117 1.82758 A2 1.95744 -0.00901 0.04774 0.00000 0.04423 2.00167 A3 1.97403 -0.00319 0.06467 0.00000 0.06149 2.03553 A4 1.88063 0.00550 -0.03060 0.00000 -0.02946 1.85118 A5 1.87675 0.00424 -0.03456 0.00000 -0.03286 1.84389 A6 1.90198 0.00445 -0.00883 0.00000 -0.01479 1.88718 A7 2.14217 0.00361 0.23616 0.00000 0.22785 2.37002 A8 1.87730 0.00280 -0.03400 0.00000 -0.04563 1.83166 A9 1.87732 0.00280 -0.03398 0.00000 -0.04562 1.83170 A10 1.86876 -0.00109 -0.04271 0.00000 -0.04117 1.82758 A11 1.95742 -0.00901 0.04772 0.00000 0.04421 2.00163 A12 1.97405 -0.00320 0.06468 0.00000 0.06151 2.03556 A13 1.88063 0.00550 -0.03060 0.00000 -0.02947 1.85116 A14 1.87676 0.00424 -0.03455 0.00000 -0.03286 1.84390 A15 1.90198 0.00445 -0.00883 0.00000 -0.01479 1.88718 D1 3.09169 -0.00586 -0.05088 0.00000 -0.05178 3.03991 D2 -1.00231 0.00412 0.04580 0.00000 0.04712 -0.95519 D3 1.03226 -0.00679 -0.01521 0.00000 -0.01384 1.01843 D4 -3.06174 0.00319 0.08147 0.00000 0.08506 -2.97668 D5 -1.12735 -0.00319 -0.08173 0.00000 -0.08553 -1.21288 D6 1.06184 0.00679 0.01495 0.00000 0.01336 1.07520 D7 -3.09193 0.00586 0.05087 0.00000 0.05176 -3.04017 D8 -1.03253 0.00679 0.01518 0.00000 0.01381 -1.01872 D9 1.12709 0.00319 0.08170 0.00000 0.08550 1.21259 D10 1.00207 -0.00412 -0.04581 0.00000 -0.04713 0.95495 D11 3.06148 -0.00319 -0.08150 0.00000 -0.08508 2.97640 D12 -1.06209 -0.00679 -0.01497 0.00000 -0.01339 -1.07548 Item Value Threshold Converged? Maximum Force 0.059839 0.000450 NO RMS Force 0.012753 0.000300 NO Maximum Displacement 0.717145 0.001800 NO RMS Displacement 0.274682 0.001200 NO Predicted change in Energy=-2.664653D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.449808 -3.937141 4.841876 2 7 0 -1.004174 -2.698473 3.487408 3 14 0 -1.449818 -0.906143 3.091898 4 17 0 -0.542502 -5.779609 4.215845 5 17 0 -3.549870 -4.342954 5.030395 6 17 0 -0.663124 -3.540855 6.811684 7 17 0 0.789944 -2.768190 3.366716 8 17 0 -0.542072 -0.526926 1.183496 9 17 0 -3.549850 -0.540170 2.834168 10 17 0 -0.663634 0.601651 4.420251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.888775 0.000000 3 Si 3.499910 1.888776 0.000000 4 Cl 2.147046 3.199556 5.083026 0.000000 5 Cl 2.147205 3.400838 4.469861 3.430996 0.000000 6 Cl 2.157790 3.446264 4.625733 3.430008 3.485636 7 Cl 2.925582 1.799523 2.925624 3.400746 4.907310 8 Cl 5.083040 3.199558 2.147046 6.065132 6.197383 9 Cl 4.469954 3.400804 2.147207 6.197169 4.391422 10 Cl 4.625632 3.446300 2.157788 6.385682 5.757757 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.817882 0.000000 8 Cl 6.385525 3.400586 0.000000 9 Cl 5.758293 4.907290 3.430980 0.000000 10 Cl 4.783232 3.818200 3.430021 3.485637 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.749951 0.175950 -0.029105 2 7 0 0.000001 -0.387533 -0.462264 3 14 0 1.749959 0.175931 -0.029100 4 17 0 -3.032556 -1.050406 -1.237734 5 17 0 -2.195637 2.207636 -0.562118 6 17 0 -2.391683 -0.140287 2.006633 7 17 0 -0.000044 -2.164025 -0.175285 8 17 0 3.032576 -1.050804 -1.237332 9 17 0 2.195785 2.207448 -0.562651 10 17 0 2.391550 -0.139774 2.006764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5043932 0.2569666 0.2362992 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 274.9643140692 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2192. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532336. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.274534905 A.U. after 14 cycles Convg = 0.5428D-08 -V/T = 2.7243 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2192. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.001327499 0.009058700 -0.024174510 2 7 -0.038885332 0.019703328 0.034124590 3 14 0.001327265 -0.025466341 -0.004242935 4 17 0.000000002 -0.000932821 -0.001542481 5 17 0.000611150 0.007673784 -0.003193314 6 17 -0.000399193 0.005767394 -0.002083769 7 17 0.035806138 -0.003645604 -0.006311141 8 17 0.000000284 -0.000867960 -0.001579119 9 17 0.000610730 -0.006601636 0.005049982 10 17 -0.000398545 -0.004688844 0.003952696 ------------------------------------------------------------------- Cartesian Forces: Max 0.038885332 RMS 0.014091900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036733200 RMS 0.013717243 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 0 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.65294. Iteration 1 RMS(Cart)= 0.16464467 RMS(Int)= 0.00751738 Iteration 2 RMS(Cart)= 0.01580744 RMS(Int)= 0.00043574 Iteration 3 RMS(Cart)= 0.00005164 RMS(Int)= 0.00043433 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.56927 -0.03673 -0.01170 0.00000 -0.01170 3.55757 R2 4.05733 0.00125 0.00807 0.00000 0.00807 4.06540 R3 4.05763 -0.00233 0.00797 0.00000 0.00797 4.06560 R4 4.07763 -0.00099 0.00138 0.00000 0.00138 4.07901 R5 3.56927 -0.03673 -0.01170 0.00000 -0.01170 3.55757 R6 3.40061 0.03626 -0.06824 0.00000 -0.06824 3.33237 R7 4.05733 0.00125 0.00807 0.00000 0.00807 4.06540 R8 4.05763 -0.00233 0.00797 0.00000 0.00797 4.06560 R9 4.07763 -0.00099 0.00138 0.00000 0.00138 4.07901 A1 1.82758 0.00557 0.02688 0.00000 0.02673 1.85431 A2 2.00167 -0.01812 -0.02888 0.00000 -0.02851 1.97315 A3 2.03553 -0.01097 -0.04015 0.00000 -0.03982 1.99570 A4 1.85118 0.00853 0.01924 0.00000 0.01912 1.87030 A5 1.84389 0.00810 0.02146 0.00000 0.02128 1.86517 A6 1.88718 0.01085 0.00966 0.00000 0.01033 1.89752 A7 2.37002 -0.02513 -0.14877 0.00000 -0.14787 2.22215 A8 1.83166 0.01049 0.02980 0.00000 0.03110 1.86276 A9 1.83170 0.01049 0.02978 0.00000 0.03109 1.86279 A10 1.82758 0.00557 0.02688 0.00000 0.02673 1.85431 A11 2.00163 -0.01812 -0.02887 0.00000 -0.02850 1.97313 A12 2.03556 -0.01098 -0.04016 0.00000 -0.03984 1.99573 A13 1.85116 0.00853 0.01924 0.00000 0.01913 1.87029 A14 1.84390 0.00810 0.02145 0.00000 0.02127 1.86518 A15 1.88718 0.01085 0.00966 0.00000 0.01033 1.89752 D1 3.03991 -0.00484 0.03381 0.00000 0.03394 3.07385 D2 -0.95519 0.00044 -0.03077 0.00000 -0.03095 -0.98614 D3 1.01843 -0.00943 0.00904 0.00000 0.00890 1.02733 D4 -2.97668 -0.00415 -0.05554 0.00000 -0.05599 -3.03266 D5 -1.21288 0.00313 0.05585 0.00000 0.05632 -1.15656 D6 1.07520 0.00841 -0.00873 0.00000 -0.00857 1.06663 D7 -3.04017 0.00483 -0.03380 0.00000 -0.03393 -3.07410 D8 -1.01872 0.00943 -0.00902 0.00000 -0.00888 -1.02760 D9 1.21259 -0.00313 -0.05583 0.00000 -0.05630 1.15629 D10 0.95495 -0.00044 0.03077 0.00000 0.03096 0.98590 D11 2.97640 0.00415 0.05556 0.00000 0.05600 3.03240 D12 -1.07548 -0.00841 0.00874 0.00000 0.00858 -1.06690 Item Value Threshold Converged? Maximum Force 0.036733 0.000450 NO RMS Force 0.013717 0.000300 NO Maximum Displacement 0.460848 0.001800 NO RMS Displacement 0.176527 0.001200 NO Predicted change in Energy=-5.140454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.435619 -3.896896 4.785930 2 7 0 -0.926441 -2.766892 3.368907 3 14 0 -1.435626 -0.974717 3.098780 4 17 0 -0.583480 -5.824548 4.354441 5 17 0 -3.565889 -4.162054 4.928280 6 17 0 -0.681589 -3.296984 6.717444 7 17 0 0.834732 -2.811339 3.291964 8 17 0 -0.583063 -0.384439 1.213873 9 17 0 -3.565873 -0.718988 2.939791 10 17 0 -0.682061 0.398049 4.584328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.882585 0.000000 3 Si 3.374257 1.882586 0.000000 4 Cl 2.151317 3.230814 5.081702 0.000000 5 Cl 2.151423 3.368205 4.247848 3.462361 0.000000 6 Cl 2.158518 3.399066 4.365344 3.461501 3.502662 7 Cl 2.926579 1.763413 2.926606 3.495656 4.885430 8 Cl 5.081713 3.230815 2.151317 6.281557 6.079840 9 Cl 4.247978 3.368183 2.151425 6.079692 3.976028 10 Cl 4.365209 3.399091 2.158518 6.227622 5.406413 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.777433 0.000000 8 Cl 6.227514 3.495490 0.000000 9 Cl 5.407016 4.885415 3.462350 0.000000 10 Cl 4.266551 3.777702 3.461510 3.502662 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.687125 0.148106 -0.060682 2 7 0 0.000000 -0.499115 -0.588733 3 14 0 1.687131 0.148091 -0.060679 4 17 0 -3.140771 -0.987520 -1.167675 5 17 0 -1.987920 2.219706 -0.557286 6 17 0 -2.133363 -0.134424 2.032222 7 17 0 -0.000030 -2.233879 -0.272159 8 17 0 3.140786 -0.987898 -1.167287 9 17 0 1.988108 2.219547 -0.557782 10 17 0 2.133188 -0.133941 2.032331 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5019460 0.2720866 0.2480847 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 277.7796665677 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532327. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.277708783 A.U. after 14 cycles Convg = 0.6064D-08 -V/T = 2.7235 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000785374 0.004772221 -0.022924484 2 7 -0.056353706 0.022381802 0.038763664 3 14 0.000784751 -0.022240230 -0.007330213 4 17 -0.000539086 0.002138537 -0.000982049 5 17 0.003143776 0.005355341 -0.002953598 6 17 -0.000325990 0.003262151 -0.002186416 7 17 0.050225928 -0.004990928 -0.008641826 8 17 -0.000539472 -0.001919106 0.001360808 9 17 0.003143718 -0.005234899 0.003162173 10 17 -0.000325292 -0.003524890 0.001731941 ------------------------------------------------------------------- Cartesian Forces: Max 0.056353706 RMS 0.017355812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050666997 RMS 0.012747526 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00765 0.00768 0.02641 0.10095 0.10824 Eigenvalues --- 0.11666 0.11749 0.15810 0.20434 0.21232 Eigenvalues --- 0.21232 0.21232 0.21232 0.21236 0.21256 Eigenvalues --- 0.21296 0.23321 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25003 0.26968 0.35760 RFO step: Lambda=-2.40593074D-02 EMin= 7.65115757D-03 Quartic linear search produced a step of -0.02498. Iteration 1 RMS(Cart)= 0.13138566 RMS(Int)= 0.00469642 Iteration 2 RMS(Cart)= 0.00595737 RMS(Int)= 0.00143506 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00143506 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55757 -0.03201 -0.00016 -0.13141 -0.13156 3.42601 R2 4.06540 -0.00193 0.00011 -0.01005 -0.00994 4.05546 R3 4.06560 -0.00397 0.00011 -0.01796 -0.01786 4.04775 R4 4.07901 -0.00116 0.00002 -0.00502 -0.00500 4.07401 R5 3.55757 -0.03201 -0.00016 -0.13140 -0.13156 3.42601 R6 3.33237 0.05067 -0.00091 0.13723 0.13632 3.46869 R7 4.06540 -0.00193 0.00011 -0.01005 -0.00994 4.05546 R8 4.06560 -0.00397 0.00011 -0.01796 -0.01786 4.04775 R9 4.07901 -0.00116 0.00002 -0.00502 -0.00500 4.07401 A1 1.85431 0.00136 0.00036 0.01038 0.01084 1.86516 A2 1.97315 -0.01331 -0.00039 -0.04979 -0.05091 1.92224 A3 1.99570 -0.00654 -0.00054 -0.02273 -0.02399 1.97171 A4 1.87030 0.00729 0.00026 0.03026 0.03066 1.90096 A5 1.86517 0.00605 0.00029 0.03035 0.03071 1.89588 A6 1.89752 0.00704 0.00011 0.01006 0.00877 1.90629 A7 2.22215 -0.00942 -0.00200 0.01233 0.00639 2.22854 A8 1.86276 0.00618 0.00036 0.06201 0.05752 1.92028 A9 1.86279 0.00618 0.00036 0.06202 0.05753 1.92032 A10 1.85431 0.00136 0.00036 0.01039 0.01085 1.86517 A11 1.97313 -0.01331 -0.00039 -0.04978 -0.05090 1.92223 A12 1.99573 -0.00654 -0.00054 -0.02274 -0.02401 1.97172 A13 1.87029 0.00729 0.00026 0.03027 0.03066 1.90095 A14 1.86518 0.00605 0.00029 0.03034 0.03071 1.89588 A15 1.89752 0.00704 0.00011 0.01006 0.00877 1.90629 D1 3.07385 -0.00535 0.00045 -0.11291 -0.11296 2.96089 D2 -0.98614 0.00274 -0.00040 0.07080 0.07084 -0.91530 D3 1.02733 -0.00779 0.00012 -0.12902 -0.12877 0.89856 D4 -3.03266 0.00029 -0.00073 0.05469 0.05503 -2.97764 D5 -1.15656 -0.00068 0.00073 -0.08141 -0.08172 -1.23827 D6 1.06663 0.00741 -0.00012 0.10230 0.10208 1.16872 D7 -3.07410 0.00535 -0.00045 0.11292 0.11297 -2.96113 D8 -1.02760 0.00779 -0.00012 0.12905 0.12880 -0.89880 D9 1.15629 0.00068 -0.00073 0.08143 0.08174 1.23802 D10 0.98590 -0.00274 0.00040 -0.07079 -0.07082 0.91508 D11 3.03240 -0.00029 0.00073 -0.05466 -0.05500 2.97740 D12 -1.06690 -0.00741 0.00012 -0.10228 -0.10206 -1.16896 Item Value Threshold Converged? Maximum Force 0.050667 0.000450 NO RMS Force 0.012748 0.000300 NO Maximum Displacement 0.417937 0.001800 NO RMS Displacement 0.133863 0.001200 NO Predicted change in Energy=-1.431610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.426036 -3.841010 4.763068 2 7 0 -0.877690 -2.722453 3.445877 3 14 0 -1.426039 -1.022457 3.135750 4 17 0 -0.638687 -5.782711 4.298929 5 17 0 -3.565046 -3.948749 4.796041 6 17 0 -0.714601 -3.257547 6.712740 7 17 0 0.941550 -2.844562 3.234438 8 17 0 -0.638299 -0.453403 1.222325 9 17 0 -3.565035 -0.940150 3.058446 10 17 0 -0.715025 0.374233 4.616124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.812966 0.000000 3 Si 3.254597 1.812967 0.000000 4 Cl 2.146054 3.185907 4.963157 0.000000 5 Cl 2.141975 3.247864 3.986866 3.489142 0.000000 6 Cl 2.155873 3.314410 4.277456 3.494096 3.503788 7 Cl 2.989161 1.835552 2.989194 3.501858 4.895634 8 Cl 4.963192 3.185919 2.146055 6.153618 5.792645 9 Cl 3.986984 3.247850 2.141975 5.792470 3.474321 10 Cl 4.277312 3.314422 2.155873 6.165582 5.181038 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.874529 0.000000 8 Cl 6.165525 3.501737 0.000000 9 Cl 5.181618 4.895617 3.489133 0.000000 10 Cl 4.193521 3.874782 3.494100 3.503786 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.627295 0.136895 -0.048862 2 7 0 -0.000001 -0.545647 -0.464669 3 14 0 1.627302 0.136875 -0.048860 4 17 0 -3.076785 -0.985314 -1.164736 5 17 0 -1.737072 2.193135 -0.638675 6 17 0 -2.096854 -0.025815 2.048954 7 17 0 -0.000042 -2.364722 -0.219277 8 17 0 3.076833 -0.985655 -1.164359 9 17 0 1.737248 2.192976 -0.639130 10 17 0 2.096667 -0.025382 2.049034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4921156 0.2886823 0.2613297 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 281.1250780516 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2214. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532318. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.293889809 A.U. after 14 cycles Convg = 0.5565D-08 -V/T = 2.7231 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2214. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.003772323 -0.001224336 -0.014846165 2 7 -0.017291319 0.014570496 0.025234706 3 14 0.003772177 -0.012245774 -0.008483524 4 17 -0.000784032 0.000893767 0.000878450 5 17 0.001248032 0.000487895 0.000256797 6 17 -0.000148780 0.001078163 -0.001079880 7 17 0.009116570 -0.002378338 -0.004118560 8 17 -0.000784381 0.000313631 0.001213495 9 17 0.001247656 -0.000021263 0.000550693 10 17 -0.000148246 -0.001474241 0.000393987 ------------------------------------------------------------------- Cartesian Forces: Max 0.025234706 RMS 0.007613369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012744876 RMS 0.004551292 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 5 DE= -1.62D-02 DEPred=-1.43D-02 R= 1.13D+00 SS= 1.41D+00 RLast= 4.25D-01 DXNew= 5.0454D-01 1.2735D+00 Trust test= 1.13D+00 RLast= 4.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00768 0.00768 0.02140 0.10828 0.11159 Eigenvalues --- 0.11571 0.11860 0.13196 0.19774 0.21232 Eigenvalues --- 0.21232 0.21232 0.21233 0.21263 0.21296 Eigenvalues --- 0.21612 0.21806 0.24585 0.25000 0.25000 Eigenvalues --- 0.25000 0.25099 0.27603 0.37200 RFO step: Lambda=-3.94398305D-03 EMin= 7.67586944D-03 Quartic linear search produced a step of 0.37092. Iteration 1 RMS(Cart)= 0.06358790 RMS(Int)= 0.00492887 Iteration 2 RMS(Cart)= 0.00752490 RMS(Int)= 0.00217599 Iteration 3 RMS(Cart)= 0.00001907 RMS(Int)= 0.00217597 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00217597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42601 -0.01274 -0.04880 -0.04557 -0.09437 3.33164 R2 4.05546 -0.00129 -0.00369 -0.00295 -0.00664 4.04882 R3 4.04775 -0.00127 -0.00662 -0.00347 -0.01010 4.03765 R4 4.07401 -0.00073 -0.00185 -0.00345 -0.00531 4.06870 R5 3.42601 -0.01274 -0.04880 -0.04557 -0.09437 3.33164 R6 3.46869 0.00967 0.05056 0.01459 0.06515 3.53384 R7 4.05546 -0.00129 -0.00369 -0.00295 -0.00664 4.04882 R8 4.04775 -0.00127 -0.00662 -0.00347 -0.01009 4.03765 R9 4.07401 -0.00073 -0.00185 -0.00345 -0.00531 4.06870 A1 1.86516 0.00327 0.00402 0.01570 0.01977 1.88493 A2 1.92224 0.00000 -0.01888 0.01308 -0.00622 1.91602 A3 1.97171 -0.00427 -0.00890 -0.00923 -0.01848 1.95323 A4 1.90096 -0.00020 0.01137 -0.00503 0.00635 1.90730 A5 1.89588 0.00078 0.01139 -0.00373 0.00776 1.90364 A6 1.90629 0.00058 0.00325 -0.01048 -0.00800 1.89829 A7 2.22854 0.01252 0.00237 0.11216 0.10777 2.33631 A8 1.92028 -0.00374 0.02134 -0.02117 -0.00754 1.91275 A9 1.92032 -0.00374 0.02134 -0.02116 -0.00753 1.91279 A10 1.86517 0.00327 0.00402 0.01569 0.01977 1.88494 A11 1.92223 0.00000 -0.01888 0.01308 -0.00621 1.91601 A12 1.97172 -0.00427 -0.00890 -0.00923 -0.01849 1.95323 A13 1.90095 -0.00020 0.01137 -0.00503 0.00634 1.90729 A14 1.89588 0.00078 0.01139 -0.00373 0.00776 1.90364 A15 1.90629 0.00058 0.00325 -0.01047 -0.00800 1.89829 D1 2.96089 -0.00192 -0.04190 -0.03146 -0.07386 2.88703 D2 -0.91530 0.00271 0.02628 0.05261 0.07946 -0.83584 D3 0.89856 -0.00358 -0.04776 -0.04160 -0.08959 0.80897 D4 -2.97764 0.00105 0.02041 0.04248 0.06373 -2.91390 D5 -1.23827 -0.00132 -0.03031 -0.03116 -0.06236 -1.30063 D6 1.16872 0.00331 0.03786 0.05291 0.09096 1.25968 D7 -2.96113 0.00192 0.04190 0.03144 0.07384 -2.88729 D8 -0.89880 0.00358 0.04777 0.04157 0.08956 -0.80924 D9 1.23802 0.00132 0.03032 0.03114 0.06234 1.30036 D10 0.91508 -0.00271 -0.02627 -0.05264 -0.07948 0.83559 D11 2.97740 -0.00105 -0.02040 -0.04251 -0.06376 2.91364 D12 -1.16896 -0.00331 -0.03786 -0.05294 -0.09098 -1.25994 Item Value Threshold Converged? Maximum Force 0.012745 0.000450 NO RMS Force 0.004551 0.000300 NO Maximum Displacement 0.193675 0.001800 NO RMS Displacement 0.062360 0.001200 NO Predicted change in Energy=-4.102621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.422465 -3.835351 4.762346 2 7 0 -0.911814 -2.663279 3.548366 3 14 0 -1.422471 -1.025913 3.140286 4 17 0 -0.618706 -5.745319 4.217848 5 17 0 -3.555501 -3.952815 4.801770 6 17 0 -0.721191 -3.311918 6.729557 7 17 0 0.922683 -2.844718 3.234185 8 17 0 -0.618295 -0.542296 1.214177 9 17 0 -3.555496 -0.933194 3.057749 10 17 0 -0.721654 0.415993 4.577454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.763027 0.000000 3 Si 3.244074 1.763028 0.000000 4 Cl 2.142542 3.167505 4.907135 0.000000 5 Cl 2.136632 3.197343 3.984607 3.489814 0.000000 6 Cl 2.153064 3.252237 4.312827 3.498660 3.487180 7 Cl 2.969233 1.870029 2.969279 3.428842 4.872302 8 Cl 4.907179 3.167516 2.142541 6.007786 5.755835 9 Cl 3.984719 3.197335 2.136633 5.755616 3.487078 10 Cl 4.312684 3.252245 2.153065 6.172656 5.212244 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.890787 0.000000 8 Cl 6.172585 3.428730 0.000000 9 Cl 5.212848 4.872283 3.489800 0.000000 10 Cl 4.304518 3.891073 3.498661 3.487186 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.622033 0.136564 -0.043924 2 7 0 0.000000 -0.490097 -0.334735 3 14 0 1.622041 0.136540 -0.043920 4 17 0 -3.003863 -1.057851 -1.163925 5 17 0 -1.743451 2.164136 -0.706799 6 17 0 -2.152353 0.056698 2.041278 7 17 0 -0.000055 -2.348987 -0.130935 8 17 0 3.003923 -1.058207 -1.163501 9 17 0 1.743627 2.163941 -0.707295 10 17 0 2.152165 0.057165 2.041352 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4922007 0.2907418 0.2634575 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 282.4009004940 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2214. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532327. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.298130900 A.U. after 14 cycles Convg = 0.3789D-08 -V/T = 2.7216 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2214. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000986157 -0.006198602 -0.003515986 2 7 0.006254044 0.005693656 0.009861568 3 14 -0.000986358 0.000054053 -0.007126150 4 17 -0.000954178 -0.000708573 0.001029210 5 17 -0.000785848 -0.000038497 0.000375122 6 17 0.000380510 0.000524563 -0.000023683 7 17 -0.001562350 -0.000633777 -0.001097444 8 17 -0.000954244 0.001245653 -0.000099050 9 17 -0.000786012 0.000344415 0.000153715 10 17 0.000380593 -0.000282891 0.000442700 ------------------------------------------------------------------- Cartesian Forces: Max 0.009861568 RMS 0.003074890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004920920 RMS 0.001989159 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.24D-03 DEPred=-4.10D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 3.29D-01 DXNew= 8.4853D-01 9.8610D-01 Trust test= 1.03D+00 RLast= 3.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00758 0.00768 0.01451 0.10749 0.11091 Eigenvalues --- 0.11487 0.11697 0.15068 0.19929 0.21232 Eigenvalues --- 0.21232 0.21232 0.21234 0.21272 0.21296 Eigenvalues --- 0.21774 0.23163 0.24554 0.25000 0.25000 Eigenvalues --- 0.25000 0.25886 0.28054 0.37355 RFO step: Lambda=-2.15409547D-03 EMin= 7.57552921D-03 Quartic linear search produced a step of 0.18816. Iteration 1 RMS(Cart)= 0.06570259 RMS(Int)= 0.00260720 Iteration 2 RMS(Cart)= 0.00384658 RMS(Int)= 0.00175806 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00175805 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00175805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33164 0.00348 -0.01776 0.01931 0.00155 3.33319 R2 4.04882 0.00001 -0.00125 0.00145 0.00020 4.04902 R3 4.03765 0.00079 -0.00190 0.00527 0.00337 4.04102 R4 4.06870 0.00023 -0.00100 0.00134 0.00035 4.06905 R5 3.33164 0.00348 -0.01776 0.01931 0.00155 3.33319 R6 3.53384 -0.00129 0.01226 -0.00921 0.00305 3.53689 R7 4.04882 0.00001 -0.00125 0.00145 0.00020 4.04901 R8 4.03765 0.00079 -0.00190 0.00527 0.00337 4.04102 R9 4.06870 0.00023 -0.00100 0.00135 0.00035 4.06905 A1 1.88493 0.00492 0.00372 0.02800 0.03171 1.91664 A2 1.91602 0.00028 -0.00117 -0.00117 -0.00253 1.91350 A3 1.95323 -0.00279 -0.00348 -0.01590 -0.01943 1.93380 A4 1.90730 -0.00176 0.00119 -0.00414 -0.00308 1.90422 A5 1.90364 -0.00077 0.00146 -0.00033 0.00125 1.90489 A6 1.89829 0.00011 -0.00151 -0.00619 -0.00792 1.89036 A7 2.33631 0.00344 0.02028 0.03326 0.04774 2.38405 A8 1.91275 -0.00093 -0.00142 0.01704 0.00945 1.92220 A9 1.91279 -0.00093 -0.00142 0.01705 0.00946 1.92225 A10 1.88494 0.00492 0.00372 0.02800 0.03171 1.91665 A11 1.91601 0.00028 -0.00117 -0.00116 -0.00252 1.91350 A12 1.95323 -0.00279 -0.00348 -0.01590 -0.01944 1.93380 A13 1.90729 -0.00176 0.00119 -0.00415 -0.00308 1.90421 A14 1.90364 -0.00077 0.00146 -0.00033 0.00125 1.90489 A15 1.89829 0.00011 -0.00150 -0.00619 -0.00792 1.89037 D1 2.88703 -0.00170 -0.01390 -0.13146 -0.14553 2.74150 D2 -0.83584 0.00108 0.01495 0.02088 0.03621 -0.79963 D3 0.80897 -0.00265 -0.01686 -0.14236 -0.15946 0.64951 D4 -2.91390 0.00012 0.01199 0.00998 0.02229 -2.89162 D5 -1.30063 -0.00113 -0.01173 -0.12325 -0.13541 -1.43604 D6 1.25968 0.00164 0.01712 0.02908 0.04634 1.30602 D7 -2.88729 0.00170 0.01389 0.13144 0.14552 -2.74178 D8 -0.80924 0.00265 0.01685 0.14235 0.15944 -0.64980 D9 1.30036 0.00113 0.01173 0.12325 0.13540 1.43576 D10 0.83559 -0.00108 -0.01496 -0.02090 -0.03623 0.79936 D11 2.91364 -0.00012 -0.01200 -0.00999 -0.02231 2.89134 D12 -1.25994 -0.00164 -0.01712 -0.02909 -0.04635 -1.30629 Item Value Threshold Converged? Maximum Force 0.004921 0.000450 NO RMS Force 0.001989 0.000300 NO Maximum Displacement 0.177812 0.001800 NO RMS Displacement 0.064250 0.001200 NO Predicted change in Energy=-1.516363D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.414011 -3.851787 4.767455 2 7 0 -0.875209 -2.616312 3.629714 3 14 0 -1.414021 -1.013273 3.128604 4 17 0 -0.653354 -5.765458 4.175677 5 17 0 -3.551061 -3.924683 4.790264 6 17 0 -0.731060 -3.406012 6.760276 7 17 0 0.949344 -2.824951 3.268430 8 17 0 -0.652927 -0.568721 1.175646 9 17 0 -3.551065 -0.957253 3.076332 10 17 0 -0.731546 0.489640 4.511340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.763848 0.000000 3 Si 3.277651 1.763849 0.000000 4 Cl 2.142648 3.203813 4.925266 0.000000 5 Cl 2.138415 3.196701 3.975471 3.487533 0.000000 6 Cl 2.153247 3.231845 4.402350 3.500454 3.478846 7 Cl 2.981093 1.871644 2.981145 3.469628 4.876376 8 Cl 4.925329 3.203824 2.142646 6.000522 5.720763 9 Cl 3.975578 3.196703 2.138417 5.720500 3.426836 10 Cl 4.402198 3.231848 2.153249 6.264586 5.245352 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.918466 0.000000 8 Cl 6.264537 3.469524 0.000000 9 Cl 5.245978 4.876359 3.487516 0.000000 10 Cl 4.498202 3.918767 3.500452 3.478856 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.638821 0.126704 -0.038066 2 7 0 -0.000001 -0.496835 -0.229449 3 14 0 1.638830 0.126678 -0.038061 4 17 0 -3.000216 -1.035188 -1.216010 5 17 0 -1.713332 2.162822 -0.687289 6 17 0 -2.249203 0.051901 2.025501 7 17 0 -0.000063 -2.363068 -0.087237 8 17 0 3.000305 -1.035564 -1.215563 9 17 0 1.713503 2.162622 -0.687819 10 17 0 2.248999 0.052386 2.025589 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4923907 0.2865946 0.2603921 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 281.5772875292 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2214. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532327. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.299690954 A.U. after 13 cycles Convg = 0.3736D-08 -V/T = 2.7220 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2214. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.001186754 -0.000659372 -0.002382011 2 7 0.005872657 0.001866515 0.003233599 3 14 -0.001186886 -0.001733304 -0.001762193 4 17 -0.000260339 0.000206003 0.000159526 5 17 -0.000570769 -0.000879443 0.000459439 6 17 0.000768204 -0.000043431 -0.000083540 7 17 -0.003373274 0.000421053 0.000728335 8 17 -0.000260180 0.000034873 0.000258245 9 17 -0.000570707 0.000837634 -0.000532470 10 17 0.000768047 -0.000050528 -0.000078932 ------------------------------------------------------------------- Cartesian Forces: Max 0.005872657 RMS 0.001629319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003477215 RMS 0.001323081 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.56D-03 DEPred=-1.52D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 3.78D-01 DXNew= 1.4270D+00 1.1353D+00 Trust test= 1.03D+00 RLast= 3.78D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00571 0.00768 0.01416 0.10977 0.11248 Eigenvalues --- 0.11444 0.11656 0.15431 0.19744 0.21232 Eigenvalues --- 0.21232 0.21232 0.21233 0.21252 0.21296 Eigenvalues --- 0.21722 0.24159 0.24369 0.25000 0.25000 Eigenvalues --- 0.25000 0.26196 0.28130 0.37552 RFO step: Lambda=-9.27336336D-04 EMin= 5.70742321D-03 Quartic linear search produced a step of 0.60842. Iteration 1 RMS(Cart)= 0.09515879 RMS(Int)= 0.00364183 Iteration 2 RMS(Cart)= 0.00866318 RMS(Int)= 0.00178450 Iteration 3 RMS(Cart)= 0.00003248 RMS(Int)= 0.00178436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00178436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33319 0.00016 0.00094 -0.00770 -0.00676 3.32643 R2 4.04902 -0.00032 0.00012 -0.00194 -0.00181 4.04720 R3 4.04102 0.00061 0.00205 0.00283 0.00488 4.04590 R4 4.06905 0.00016 0.00021 0.00062 0.00083 4.06988 R5 3.33319 0.00016 0.00094 -0.00770 -0.00676 3.32643 R6 3.53689 -0.00348 0.00186 -0.00621 -0.00435 3.53254 R7 4.04901 -0.00032 0.00012 -0.00194 -0.00181 4.04720 R8 4.04102 0.00061 0.00205 0.00283 0.00488 4.04590 R9 4.06905 0.00016 0.00021 0.00062 0.00083 4.06989 A1 1.91664 -0.00015 0.01930 -0.00992 0.00928 1.92593 A2 1.91350 0.00317 -0.00154 0.02236 0.02068 1.93418 A3 1.93380 -0.00151 -0.01182 -0.00418 -0.01599 1.91781 A4 1.90422 -0.00128 -0.00187 -0.00533 -0.00744 1.89678 A5 1.90489 -0.00027 0.00076 -0.00752 -0.00669 1.89820 A6 1.89036 0.00003 -0.00482 0.00463 -0.00022 1.89014 A7 2.38405 0.00320 0.02904 0.02926 0.05223 2.43628 A8 1.92220 -0.00140 0.00575 -0.00832 -0.00879 1.91341 A9 1.92225 -0.00140 0.00575 -0.00833 -0.00879 1.91346 A10 1.91665 -0.00015 0.01930 -0.00993 0.00928 1.92593 A11 1.91350 0.00317 -0.00153 0.02237 0.02069 1.93419 A12 1.93380 -0.00151 -0.01183 -0.00418 -0.01599 1.91781 A13 1.90421 -0.00128 -0.00188 -0.00533 -0.00745 1.89676 A14 1.90489 -0.00027 0.00076 -0.00752 -0.00669 1.89820 A15 1.89037 0.00003 -0.00482 0.00464 -0.00022 1.89015 D1 2.74150 -0.00016 -0.08854 -0.08221 -0.17080 2.57070 D2 -0.79963 0.00060 0.02203 -0.04238 -0.02005 -0.81968 D3 0.64951 -0.00045 -0.09702 -0.08339 -0.18066 0.46885 D4 -2.89162 0.00031 0.01356 -0.04356 -0.02991 -2.92153 D5 -1.43604 -0.00157 -0.08238 -0.10079 -0.18339 -1.61942 D6 1.30602 -0.00081 0.02819 -0.06096 -0.03264 1.27338 D7 -2.74178 0.00016 0.08853 0.08213 0.17071 -2.57106 D8 -0.64980 0.00045 0.09701 0.08331 0.18056 -0.46923 D9 1.43576 0.00157 0.08238 0.10071 0.18330 1.61906 D10 0.79936 -0.00060 -0.02205 0.04229 0.01996 0.81932 D11 2.89134 -0.00031 -0.01357 0.04347 0.02981 2.92115 D12 -1.30629 0.00081 -0.02820 0.06088 0.03255 -1.27375 Item Value Threshold Converged? Maximum Force 0.003477 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.253256 0.001800 NO RMS Displacement 0.097625 0.001200 NO Predicted change in Energy=-4.911038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.418976 -3.865516 4.769910 2 7 0 -0.868290 -2.563723 3.720798 3 14 0 -1.418998 -1.004294 3.117923 4 17 0 -0.675538 -5.749046 4.072453 5 17 0 -3.557746 -3.948884 4.820661 6 17 0 -0.707212 -3.540029 6.776355 7 17 0 0.962461 -2.752686 3.393582 8 17 0 -0.674981 -0.666273 1.138277 9 17 0 -3.557767 -0.918946 3.070391 10 17 0 -0.707863 0.570589 4.403386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.760271 0.000000 3 Si 3.303885 1.760272 0.000000 4 Cl 2.141688 3.210466 4.896583 0.000000 5 Cl 2.140996 3.218935 4.017981 3.479586 0.000000 6 Cl 2.153688 3.211783 4.507851 3.491682 3.481012 7 Cl 2.967139 1.869339 2.967189 3.481677 4.888734 8 Cl 4.896677 3.210468 2.141686 5.868899 5.713653 9 Cl 4.018092 3.218944 2.140998 5.713250 3.499139 10 Cl 4.507666 3.211786 2.153690 6.328376 5.359252 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.853683 0.000000 8 Cl 6.328305 3.481485 0.000000 9 Cl 5.360029 4.888713 3.479564 0.000000 10 Cl 4.746385 3.854068 3.491682 3.481026 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.651938 0.133764 -0.029802 2 7 0 -0.000001 -0.462605 -0.148127 3 14 0 1.651946 0.133739 -0.029794 4 17 0 -2.934381 -0.958052 -1.352718 5 17 0 -1.749481 2.210904 -0.539545 6 17 0 -2.373322 -0.102420 1.985688 7 17 0 -0.000060 -2.330582 -0.076786 8 17 0 2.934518 -0.958579 -1.352168 9 17 0 1.749657 2.210694 -0.540270 10 17 0 2.373063 -0.101777 1.985871 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4928690 0.2827205 0.2573711 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 280.9575739237 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2210. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532327. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.300415324 A.U. after 13 cycles Convg = 0.4067D-08 -V/T = 2.7219 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2210. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.001662011 0.000876826 0.000525002 2 7 0.003907600 -0.000589850 -0.001020850 3 14 -0.001662914 0.000016429 0.001021387 4 17 0.000099573 -0.000486245 -0.000604319 5 17 0.000243912 0.000671603 -0.000461883 6 17 0.000397798 -0.000109778 -0.000187546 7 17 -0.002065423 0.000743956 0.001289352 8 17 0.000099701 -0.000279817 -0.000723311 9 17 0.000244115 -0.000735619 0.000350647 10 17 0.000397648 -0.000107506 -0.000188479 ------------------------------------------------------------------- Cartesian Forces: Max 0.003907600 RMS 0.001062042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003548542 RMS 0.001118549 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.24D-04 DEPred=-4.91D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 4.48D-01 DXNew= 1.9093D+00 1.3426D+00 Trust test= 1.47D+00 RLast= 4.48D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00768 0.01505 0.10871 0.11186 Eigenvalues --- 0.11340 0.11699 0.16757 0.19707 0.21232 Eigenvalues --- 0.21232 0.21232 0.21234 0.21296 0.21364 Eigenvalues --- 0.21712 0.24490 0.24705 0.25000 0.25000 Eigenvalues --- 0.25000 0.27672 0.32397 0.42553 RFO step: Lambda=-6.59044723D-04 EMin= 2.31894611D-03 Quartic linear search produced a step of 0.29114. Iteration 1 RMS(Cart)= 0.09793174 RMS(Int)= 0.00269077 Iteration 2 RMS(Cart)= 0.00618787 RMS(Int)= 0.00053158 Iteration 3 RMS(Cart)= 0.00001441 RMS(Int)= 0.00053149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32643 -0.00085 -0.00197 -0.00327 -0.00523 3.32120 R2 4.04720 0.00066 -0.00053 0.00180 0.00127 4.04847 R3 4.04590 -0.00028 0.00142 -0.00042 0.00100 4.04689 R4 4.06988 -0.00006 0.00024 -0.00017 0.00007 4.06995 R5 3.32643 -0.00085 -0.00197 -0.00326 -0.00523 3.32120 R6 3.53254 -0.00232 -0.00127 -0.01237 -0.01364 3.51890 R7 4.04720 0.00066 -0.00053 0.00180 0.00127 4.04847 R8 4.04590 -0.00028 0.00142 -0.00042 0.00100 4.04690 R9 4.06989 -0.00006 0.00024 -0.00017 0.00007 4.06996 A1 1.92593 -0.00045 0.00270 -0.00095 0.00173 1.92765 A2 1.93418 -0.00215 0.00602 -0.00108 0.00493 1.93911 A3 1.91781 0.00020 -0.00465 -0.00262 -0.00726 1.91055 A4 1.89678 0.00091 -0.00217 -0.00118 -0.00340 1.89338 A5 1.89820 0.00038 -0.00195 -0.00072 -0.00268 1.89552 A6 1.89014 0.00119 -0.00007 0.00671 0.00667 1.89681 A7 2.43628 -0.00355 0.01521 0.00094 0.01432 2.45060 A8 1.91341 0.00172 -0.00256 0.00324 -0.00116 1.91225 A9 1.91346 0.00172 -0.00256 0.00325 -0.00116 1.91230 A10 1.92593 -0.00044 0.00270 -0.00094 0.00173 1.92765 A11 1.93419 -0.00215 0.00602 -0.00108 0.00493 1.93912 A12 1.91781 0.00020 -0.00465 -0.00262 -0.00726 1.91055 A13 1.89676 0.00090 -0.00217 -0.00119 -0.00341 1.89336 A14 1.89820 0.00038 -0.00195 -0.00072 -0.00267 1.89552 A15 1.89015 0.00119 -0.00006 0.00671 0.00667 1.89682 D1 2.57070 -0.00075 -0.04973 -0.11232 -0.16206 2.40864 D2 -0.81968 -0.00091 -0.00584 -0.06625 -0.07204 -0.89172 D3 0.46885 -0.00019 -0.05260 -0.10951 -0.16217 0.30668 D4 -2.92153 -0.00035 -0.00871 -0.06344 -0.07215 -2.99367 D5 -1.61942 -0.00043 -0.05339 -0.11548 -0.16888 -1.78831 D6 1.27338 -0.00059 -0.00950 -0.06941 -0.07886 1.19452 D7 -2.57106 0.00075 0.04970 0.11226 0.16197 -2.40909 D8 -0.46923 0.00019 0.05257 0.10944 0.16208 -0.30716 D9 1.61906 0.00043 0.05337 0.11541 0.16880 1.78785 D10 0.81932 0.00091 0.00581 0.06619 0.07195 0.89127 D11 2.92115 0.00035 0.00868 0.06337 0.07205 2.99320 D12 -1.27375 0.00059 0.00948 0.06934 0.07877 -1.19497 Item Value Threshold Converged? Maximum Force 0.003549 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.297845 0.001800 NO RMS Displacement 0.098490 0.001200 NO Predicted change in Energy=-3.801178D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.422310 -3.869827 4.765857 2 7 0 -0.853186 -2.524839 3.788147 3 14 0 -1.422341 -1.005659 3.112144 4 17 0 -0.715443 -5.727682 3.966843 5 17 0 -3.562186 -3.927428 4.827001 6 17 0 -0.680189 -3.659933 6.776763 7 17 0 0.988721 -2.661689 3.551195 8 17 0 -0.714755 -0.768354 1.103984 9 17 0 -3.562227 -0.924307 3.091975 10 17 0 -0.680993 0.630911 4.299827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.757502 0.000000 3 Si 3.307299 1.757505 0.000000 4 Cl 2.142360 3.210780 4.850537 0.000000 5 Cl 2.141524 3.222600 4.007044 3.476309 0.000000 6 Cl 2.153727 3.201592 4.585345 3.488908 3.489846 7 Cl 2.957714 1.862121 2.957773 3.532316 4.892906 8 Cl 4.850679 3.210783 2.142358 5.726333 5.652298 9 Cl 4.007146 3.222617 2.141527 5.651724 3.468293 10 Cl 4.585126 3.201598 2.153729 6.367399 5.418269 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.766436 0.000000 8 Cl 6.367326 3.532051 0.000000 9 Cl 5.419174 4.892904 3.476281 0.000000 10 Cl 4.954448 3.766910 3.488910 3.489859 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.653645 0.138126 -0.019659 2 7 0 -0.000003 -0.451299 -0.102481 3 14 0 1.653654 0.138094 -0.019652 4 17 0 -2.863064 -0.814059 -1.509746 5 17 0 -1.734059 2.255336 -0.331234 6 17 0 -2.477381 -0.305377 1.920264 7 17 0 -0.000072 -2.313328 -0.084010 8 17 0 2.863269 -0.814773 -1.509140 9 17 0 1.734233 2.255164 -0.332155 10 17 0 2.477067 -0.304609 1.920594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4930272 0.2821402 0.2571243 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 281.0236159518 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2210. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532327. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.300929188 A.U. after 14 cycles Convg = 0.4113D-08 -V/T = 2.7217 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2210. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.001655790 0.000489263 0.001701616 2 7 0.001456550 -0.000860711 -0.001491631 3 14 -0.001655714 0.001228417 0.001274693 4 17 0.000400964 -0.000619167 -0.000866706 5 17 0.000663707 0.000636470 -0.000190856 6 17 -0.000043753 -0.000174082 -0.000355446 7 17 -0.000187480 0.000445225 0.000770223 8 17 0.000401401 -0.000440680 -0.000969427 9 17 0.000663688 -0.000483702 0.000456000 10 17 -0.000043573 -0.000221033 -0.000328467 ------------------------------------------------------------------- Cartesian Forces: Max 0.001701616 RMS 0.000862897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002218560 RMS 0.000847807 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -5.14D-04 DEPred=-3.80D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 4.43D-01 DXNew= 2.2580D+00 1.3282D+00 Trust test= 1.35D+00 RLast= 4.43D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00768 0.01432 0.10663 0.11134 Eigenvalues --- 0.11397 0.11572 0.16189 0.20945 0.21232 Eigenvalues --- 0.21232 0.21232 0.21269 0.21296 0.21540 Eigenvalues --- 0.21964 0.24635 0.24883 0.25000 0.25000 Eigenvalues --- 0.25000 0.27277 0.31042 0.40983 RFO step: Lambda=-3.88502477D-04 EMin= 1.28082198D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16285455 RMS(Int)= 0.06876395 Iteration 2 RMS(Cart)= 0.08442672 RMS(Int)= 0.00290688 Iteration 3 RMS(Cart)= 0.00502340 RMS(Int)= 0.00143317 Iteration 4 RMS(Cart)= 0.00001005 RMS(Int)= 0.00143316 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00143316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32120 0.00011 -0.01047 0.00934 -0.00113 3.32007 R2 4.04847 0.00099 0.00254 0.00800 0.01054 4.05901 R3 4.04689 -0.00069 0.00200 -0.00713 -0.00514 4.04176 R4 4.06995 -0.00036 0.00015 -0.00451 -0.00436 4.06559 R5 3.32120 0.00011 -0.01046 0.00932 -0.00114 3.32006 R6 3.51890 -0.00032 -0.02728 0.01147 -0.01581 3.50309 R7 4.04847 0.00099 0.00254 0.00800 0.01054 4.05901 R8 4.04690 -0.00069 0.00200 -0.00713 -0.00514 4.04176 R9 4.06996 -0.00036 0.00015 -0.00451 -0.00436 4.06560 A1 1.92765 -0.00125 0.00345 -0.01328 -0.00986 1.91779 A2 1.93911 -0.00160 0.00986 -0.00014 0.00971 1.94882 A3 1.91055 0.00081 -0.01452 0.01132 -0.00325 1.90730 A4 1.89338 0.00113 -0.00680 0.00337 -0.00342 1.88996 A5 1.89552 0.00050 -0.00535 0.00227 -0.00316 1.89236 A6 1.89681 0.00048 0.01335 -0.00343 0.00990 1.90671 A7 2.45060 -0.00222 0.02864 0.01131 0.03499 2.48559 A8 1.91225 0.00109 -0.00232 -0.00620 -0.01349 1.89876 A9 1.91230 0.00109 -0.00231 -0.00623 -0.01350 1.89880 A10 1.92765 -0.00125 0.00345 -0.01329 -0.00987 1.91778 A11 1.93912 -0.00160 0.00987 -0.00015 0.00971 1.94883 A12 1.91055 0.00081 -0.01453 0.01132 -0.00325 1.90730 A13 1.89336 0.00113 -0.00681 0.00338 -0.00343 1.88993 A14 1.89552 0.00050 -0.00535 0.00227 -0.00316 1.89237 A15 1.89682 0.00048 0.01335 -0.00342 0.00991 1.90673 D1 2.40864 -0.00052 -0.32412 -0.04290 -0.36705 2.04159 D2 -0.89172 -0.00076 -0.14408 -0.05505 -0.19917 -1.09089 D3 0.30668 -0.00005 -0.32433 -0.03819 -0.36251 -0.05582 D4 -2.99367 -0.00029 -0.14429 -0.05035 -0.19463 3.09488 D5 -1.78831 -0.00016 -0.33777 -0.04119 -0.37893 -2.16724 D6 1.19452 -0.00041 -0.15773 -0.05334 -0.21105 0.98347 D7 -2.40909 0.00052 0.32395 0.04289 0.36686 -2.04223 D8 -0.30716 0.00005 0.32415 0.03817 0.36231 0.05515 D9 1.78785 0.00016 0.33759 0.04118 0.37874 2.16659 D10 0.89127 0.00076 0.14390 0.05504 0.19898 1.09025 D11 2.99320 0.00029 0.14411 0.05033 0.19443 -3.09555 D12 -1.19497 0.00041 0.15754 0.05333 0.21086 -0.98411 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.739166 0.001800 NO RMS Displacement 0.238886 0.001200 NO Predicted change in Energy=-2.831900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.431046 -3.883620 4.761154 2 7 0 -0.865125 -2.439628 3.935724 3 14 0 -1.431083 -1.002864 3.097807 4 17 0 -0.776074 -5.634116 3.702660 5 17 0 -3.565484 -3.935266 4.887636 6 17 0 -0.601496 -3.938755 6.745444 7 17 0 0.988616 -2.435822 3.942345 8 17 0 -0.775049 -1.043821 1.052920 9 17 0 -3.565577 -0.868213 3.115180 10 17 0 -0.602590 0.743295 4.042868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.756905 0.000000 3 Si 3.326481 1.756901 0.000000 4 Cl 2.147937 3.204216 4.716288 0.000000 5 Cl 2.138805 3.230326 4.044519 3.474344 0.000000 6 Cl 2.151419 3.195530 4.755306 3.487587 3.498098 7 Cl 2.936210 1.853756 2.936248 3.660692 4.886894 8 Cl 4.716544 3.204208 2.147934 5.300182 5.554460 9 Cl 4.044519 3.230337 2.138808 5.553404 3.542374 10 Cl 4.755062 3.195528 2.151421 6.388834 5.601901 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.555929 0.000000 8 Cl 6.388709 3.660185 0.000000 9 Cl 5.602930 4.886949 3.474306 0.000000 10 Cl 5.406062 3.556518 3.487595 3.498121 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.663237 0.149237 -0.006097 2 7 0 -0.000001 -0.416692 0.002689 3 14 0 -1.663244 0.149215 -0.006104 4 17 0 2.649906 -0.454792 1.803673 5 17 0 1.771171 2.280456 -0.150120 6 17 0 2.703212 -0.727768 -1.672806 7 17 0 0.000046 -2.269907 0.047465 8 17 0 -2.650276 -0.455927 1.803092 9 17 0 -1.771203 2.280525 -0.148794 10 17 0 -2.702850 -0.726790 -1.673571 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4935548 0.2805725 0.2558335 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 280.9308707257 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532327. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.301046243 A.U. after 15 cycles Convg = 0.2779D-08 -V/T = 2.7215 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.001054600 -0.000362789 0.000758729 2 7 -0.001107952 0.000400325 0.000700594 3 14 -0.001053311 0.000839655 0.000065533 4 17 0.000394470 -0.000454391 -0.000511858 5 17 0.000196492 0.001615203 -0.000442662 6 17 -0.000980030 -0.000000552 -0.000222163 7 17 0.003990810 -0.000436946 -0.000765327 8 17 0.000394814 -0.000215719 -0.000649344 9 17 0.000197067 -0.001191391 0.001178581 10 17 -0.000977760 -0.000193395 -0.000112084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003990810 RMS 0.001019392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008782977 RMS 0.002454543 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.17D-04 DEPred=-2.83D-04 R= 4.13D-01 Trust test= 4.13D-01 RLast= 1.03D+00 DXMaxT set to 1.34D+00 ITU= 0 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00165 0.00768 0.01511 0.10538 0.11070 Eigenvalues --- 0.11495 0.11677 0.16323 0.20982 0.21232 Eigenvalues --- 0.21232 0.21232 0.21281 0.21296 0.21456 Eigenvalues --- 0.21935 0.24837 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.27022 0.31266 0.45073 RFO step: Lambda=-3.50016168D-04 EMin= 1.64904857D-03 Quartic linear search produced a step of -0.40668. Iteration 1 RMS(Cart)= 0.07142009 RMS(Int)= 0.00217105 Iteration 2 RMS(Cart)= 0.00335158 RMS(Int)= 0.00031234 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00031231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32007 -0.00039 0.00046 0.00304 0.00350 3.32357 R2 4.05901 0.00074 -0.00429 0.00492 0.00063 4.05964 R3 4.04176 -0.00026 0.00209 -0.00219 -0.00010 4.04165 R4 4.06559 -0.00058 0.00177 -0.00296 -0.00119 4.06440 R5 3.32006 -0.00039 0.00046 0.00303 0.00349 3.32356 R6 3.50309 0.00399 0.00643 -0.00630 0.00013 3.50322 R7 4.05901 0.00074 -0.00429 0.00492 0.00063 4.05964 R8 4.04176 -0.00026 0.00209 -0.00220 -0.00011 4.04165 R9 4.06560 -0.00058 0.00177 -0.00296 -0.00119 4.06441 A1 1.91779 0.00026 0.00401 -0.00620 -0.00220 1.91559 A2 1.94882 -0.00522 -0.00395 -0.00796 -0.01191 1.93691 A3 1.90730 0.00215 0.00132 0.00545 0.00679 1.91409 A4 1.88996 0.00214 0.00139 0.00372 0.00508 1.89504 A5 1.89236 0.00038 0.00129 0.00272 0.00402 1.89639 A6 1.90671 0.00041 -0.00403 0.00255 -0.00145 1.90526 A7 2.48559 -0.00878 -0.01423 -0.02025 -0.03340 2.45220 A8 1.89876 0.00440 0.00548 0.01005 0.01662 1.91538 A9 1.89880 0.00438 0.00549 0.01001 0.01658 1.91538 A10 1.91778 0.00026 0.00401 -0.00620 -0.00219 1.91559 A11 1.94883 -0.00522 -0.00395 -0.00796 -0.01191 1.93692 A12 1.90730 0.00215 0.00132 0.00544 0.00678 1.91408 A13 1.88993 0.00214 0.00139 0.00373 0.00509 1.89502 A14 1.89237 0.00038 0.00128 0.00272 0.00402 1.89639 A15 1.90673 0.00041 -0.00403 0.00256 -0.00145 1.90528 D1 2.04159 -0.00084 0.14927 -0.05515 0.09414 2.13573 D2 -1.09089 -0.00032 0.08100 -0.02234 0.05867 -1.03222 D3 -0.05582 -0.00032 0.14742 -0.05052 0.09689 0.04106 D4 3.09488 0.00020 0.07915 -0.01770 0.06142 -3.12688 D5 -2.16724 0.00109 0.15410 -0.05224 0.10187 -2.06537 D6 0.98347 0.00161 0.08583 -0.01943 0.06640 1.04987 D7 -2.04223 0.00084 -0.14919 0.05521 -0.09401 -2.13624 D8 0.05515 0.00032 -0.14734 0.05057 -0.09675 -0.04160 D9 2.16659 -0.00109 -0.15403 0.05230 -0.10173 2.06486 D10 1.09025 0.00032 -0.08092 0.02239 -0.05855 1.03170 D11 -3.09555 -0.00020 -0.07907 0.01776 -0.06128 3.12635 D12 -0.98411 -0.00161 -0.08575 0.01949 -0.06627 -1.05038 Item Value Threshold Converged? Maximum Force 0.008783 0.000450 NO RMS Force 0.002455 0.000300 NO Maximum Displacement 0.214268 0.001800 NO RMS Displacement 0.072072 0.001200 NO Predicted change in Energy=-4.403814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.425860 -3.873343 4.763078 2 7 0 -0.832987 -2.460312 3.899900 3 14 0 -1.425895 -1.006323 3.107700 4 17 0 -0.772053 -5.660445 3.766148 5 17 0 -3.563104 -3.880751 4.843022 6 17 0 -0.644375 -3.878238 6.766862 7 17 0 1.019027 -2.501248 3.828959 8 17 0 -0.771252 -0.975733 1.061835 9 17 0 -3.563172 -0.933931 3.140337 10 17 0 -0.645237 0.731515 4.105895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.758758 0.000000 3 Si 3.310600 1.758751 0.000000 4 Cl 2.148271 3.203507 4.745726 0.000000 5 Cl 2.138751 3.218798 3.980117 3.480939 0.000000 6 Cl 2.150789 3.203991 4.716793 3.492399 3.495732 7 Cl 2.955114 1.853825 2.955107 3.632140 4.891551 8 Cl 4.745930 3.203498 2.148269 5.409236 5.525481 9 Cl 3.980142 3.218802 2.138752 5.524665 3.403363 10 Cl 4.716564 3.203974 2.150791 6.402240 5.507295 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.646133 0.000000 8 Cl 6.402185 3.631703 0.000000 9 Cl 5.508176 4.891547 3.480910 0.000000 10 Cl 5.322647 3.646537 3.492403 3.495763 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.655301 0.141994 0.001369 2 7 0 0.000004 -0.451957 -0.019085 3 14 0 1.655300 0.141996 0.001378 4 17 0 -2.704466 -0.572134 -1.731935 5 17 0 -1.701669 2.280226 -0.007007 6 17 0 -2.661492 -0.579125 1.760193 7 17 0 0.000007 -2.305696 -0.036934 8 17 0 2.704770 -0.572971 -1.731392 9 17 0 1.701694 2.280223 -0.008065 10 17 0 2.661155 -0.578297 1.760735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4923774 0.2824452 0.2574988 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 281.1797544346 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532327. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.301379340 A.U. after 15 cycles Convg = 0.3279D-08 -V/T = 2.7217 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000016965 0.000105582 -0.000128697 2 7 -0.001882444 0.000210614 0.000371426 3 14 -0.000018105 -0.000161583 0.000026211 4 17 0.000232569 -0.000135804 -0.000083586 5 17 0.000258096 -0.000277373 0.000549370 6 17 -0.000343924 0.000003023 -0.000333841 7 17 0.001624040 -0.000064625 -0.000111041 8 17 0.000232092 -0.000004178 -0.000159541 9 17 0.000258252 0.000614319 0.000034343 10 17 -0.000343609 -0.000289975 -0.000164644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001882444 RMS 0.000514572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001866425 RMS 0.000677607 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -3.33D-04 DEPred=-4.40D-04 R= 7.56D-01 SS= 1.41D+00 RLast= 2.87D-01 DXNew= 2.2580D+00 8.6190D-01 Trust test= 7.56D-01 RLast= 2.87D-01 DXMaxT set to 1.34D+00 ITU= 1 0 1 1 1 1 1 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00768 0.01494 0.10920 0.11199 Eigenvalues --- 0.11459 0.11701 0.16648 0.20995 0.21158 Eigenvalues --- 0.21232 0.21232 0.21232 0.21296 0.21332 Eigenvalues --- 0.21746 0.24748 0.24997 0.25000 0.25000 Eigenvalues --- 0.25000 0.26933 0.33316 0.46180 RFO step: Lambda=-3.46982694D-05 EMin= 1.89594094D-03 Quartic linear search produced a step of -0.15195. Iteration 1 RMS(Cart)= 0.00820546 RMS(Int)= 0.00003157 Iteration 2 RMS(Cart)= 0.00005143 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32357 0.00020 -0.00053 -0.00063 -0.00116 3.32241 R2 4.05964 0.00022 -0.00010 0.00113 0.00104 4.06068 R3 4.04165 -0.00024 0.00002 -0.00096 -0.00094 4.04071 R4 4.06440 -0.00044 0.00018 -0.00199 -0.00181 4.06259 R5 3.32356 0.00021 -0.00053 -0.00061 -0.00114 3.32241 R6 3.50322 0.00163 -0.00002 0.00695 0.00693 3.51015 R7 4.05964 0.00022 -0.00010 0.00113 0.00104 4.06068 R8 4.04165 -0.00024 0.00002 -0.00096 -0.00094 4.04071 R9 4.06441 -0.00044 0.00018 -0.00199 -0.00181 4.06260 A1 1.91559 -0.00044 0.00033 0.00018 0.00051 1.91610 A2 1.93691 0.00158 0.00181 0.00148 0.00329 1.94020 A3 1.91409 -0.00010 -0.00103 0.00057 -0.00046 1.91362 A4 1.89504 -0.00010 -0.00077 0.00224 0.00147 1.89651 A5 1.89639 -0.00003 -0.00061 0.00020 -0.00041 1.89598 A6 1.90526 -0.00096 0.00022 -0.00471 -0.00449 1.90077 A7 2.45220 0.00187 0.00507 0.00168 0.00677 2.45897 A8 1.91538 -0.00093 -0.00253 -0.00084 -0.00335 1.91204 A9 1.91538 -0.00093 -0.00252 -0.00084 -0.00334 1.91204 A10 1.91559 -0.00043 0.00033 0.00018 0.00051 1.91611 A11 1.93692 0.00158 0.00181 0.00148 0.00329 1.94020 A12 1.91408 -0.00010 -0.00103 0.00057 -0.00046 1.91362 A13 1.89502 -0.00010 -0.00077 0.00224 0.00146 1.89648 A14 1.89639 -0.00003 -0.00061 0.00020 -0.00041 1.89598 A15 1.90528 -0.00096 0.00022 -0.00471 -0.00449 1.90079 D1 2.13573 0.00028 -0.01430 0.00972 -0.00459 2.13114 D2 -1.03222 0.00035 -0.00892 0.00934 0.00042 -1.03179 D3 0.04106 -0.00032 -0.01472 0.00587 -0.00885 0.03221 D4 -3.12688 -0.00025 -0.00933 0.00549 -0.00384 -3.13073 D5 -2.06537 -0.00008 -0.01548 0.01042 -0.00506 -2.07042 D6 1.04987 0.00000 -0.01009 0.01004 -0.00005 1.04983 D7 -2.13624 -0.00028 0.01429 -0.00965 0.00463 -2.13161 D8 -0.04160 0.00032 0.01470 -0.00581 0.00889 -0.03271 D9 2.06486 0.00008 0.01546 -0.01036 0.00510 2.06995 D10 1.03170 -0.00035 0.00890 -0.00927 -0.00038 1.03132 D11 3.12635 0.00025 0.00931 -0.00543 0.00388 3.13023 D12 -1.05038 0.00001 0.01007 -0.00998 0.00009 -1.05029 Item Value Threshold Converged? Maximum Force 0.001866 0.000450 NO RMS Force 0.000678 0.000300 NO Maximum Displacement 0.029018 0.001800 NO RMS Displacement 0.008240 0.001200 NO Predicted change in Energy=-2.829450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.426787 -3.875326 4.762495 2 7 0 -0.839484 -2.459163 3.901900 3 14 0 -1.426819 -1.005829 3.105701 4 17 0 -0.767321 -5.659389 3.762669 5 17 0 -3.563010 -3.892210 4.854090 6 17 0 -0.643654 -3.880609 6.764606 7 17 0 1.016285 -2.499170 3.832579 8 17 0 -0.766590 -0.979291 1.060997 9 17 0 -3.563076 -0.918575 3.136021 10 17 0 -0.644453 0.730755 4.102679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.758143 0.000000 3 Si 3.313454 1.758145 0.000000 4 Cl 2.148820 3.204067 4.745753 0.000000 5 Cl 2.138253 3.221473 3.993917 3.482815 0.000000 6 Cl 2.149831 3.202178 4.718611 3.491558 3.488960 7 Cl 2.954174 1.857493 2.954179 3.629480 4.894281 8 Cl 4.745941 3.204069 2.148818 5.403920 5.540092 9 Cl 3.993936 3.221480 2.138253 5.539337 3.434278 10 Cl 4.718409 3.202174 2.149834 6.400363 5.518551 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.641504 0.000000 8 Cl 6.400305 3.629096 0.000000 9 Cl 5.519356 4.894284 3.482779 0.000000 10 Cl 5.324522 3.641897 3.491561 3.488994 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.656727 0.143329 -0.000867 2 7 0 -0.000001 -0.445011 -0.014479 3 14 0 1.656727 0.143324 -0.000856 4 17 0 -2.701819 -0.586024 -1.730970 5 17 0 -1.717125 2.280677 -0.015626 6 17 0 -2.662412 -0.569807 1.760328 7 17 0 -0.000007 -2.302496 -0.020105 8 17 0 2.702101 -0.586795 -1.730462 9 17 0 1.717153 2.280665 -0.016609 10 17 0 2.662109 -0.569048 1.760825 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4925141 0.2819597 0.2570740 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 281.0692277053 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532327. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.301409549 A.U. after 11 cycles Convg = 0.4412D-08 -V/T = 2.7217 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000023841 -0.000139295 0.000034963 2 7 -0.000752297 0.000055253 0.000094822 3 14 -0.000023484 0.000099826 -0.000102644 4 17 0.000091779 -0.000000979 -0.000090054 5 17 0.000037575 0.000155124 0.000056916 6 17 -0.000113835 -0.000005835 -0.000032355 7 17 0.000768551 -0.000033110 -0.000057460 8 17 0.000091728 -0.000077463 -0.000045883 9 17 0.000037568 -0.000028228 0.000163184 10 17 -0.000113744 -0.000025292 -0.000021489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768551 RMS 0.000210871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000770703 RMS 0.000197154 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -3.02D-05 DEPred=-2.83D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 2.19D-02 DXNew= 2.2580D+00 6.5623D-02 Trust test= 1.07D+00 RLast= 2.19D-02 DXMaxT set to 1.34D+00 ITU= 1 1 0 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00191 0.00768 0.01489 0.09876 0.11164 Eigenvalues --- 0.11454 0.11516 0.16741 0.18658 0.21086 Eigenvalues --- 0.21232 0.21232 0.21232 0.21296 0.21319 Eigenvalues --- 0.21643 0.24868 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.26777 0.31020 0.54638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.81314093D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09128 -0.09128 Iteration 1 RMS(Cart)= 0.00908594 RMS(Int)= 0.00002433 Iteration 2 RMS(Cart)= 0.00004930 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.32241 -0.00002 -0.00011 -0.00025 -0.00036 3.32205 R2 4.06068 0.00007 0.00009 0.00080 0.00089 4.06157 R3 4.04071 -0.00004 -0.00009 -0.00035 -0.00043 4.04028 R4 4.06259 -0.00007 -0.00017 -0.00077 -0.00094 4.06165 R5 3.32241 -0.00002 -0.00010 -0.00025 -0.00036 3.32205 R6 3.51015 0.00077 0.00063 0.00210 0.00274 3.51289 R7 4.06068 0.00007 0.00009 0.00080 0.00089 4.06157 R8 4.04071 -0.00004 -0.00009 -0.00035 -0.00043 4.04028 R9 4.06260 -0.00007 -0.00017 -0.00078 -0.00094 4.06166 A1 1.91610 -0.00022 0.00005 -0.00113 -0.00108 1.91502 A2 1.94020 -0.00030 0.00030 -0.00080 -0.00050 1.93970 A3 1.91362 0.00022 -0.00004 0.00093 0.00089 1.91451 A4 1.89651 0.00031 0.00013 0.00155 0.00169 1.89819 A5 1.89598 0.00009 -0.00004 0.00052 0.00048 1.89647 A6 1.90077 -0.00009 -0.00041 -0.00105 -0.00146 1.89931 A7 2.45897 -0.00028 0.00062 0.00011 0.00072 2.45968 A8 1.91204 0.00014 -0.00031 0.00001 -0.00031 1.91173 A9 1.91204 0.00014 -0.00031 0.00001 -0.00031 1.91173 A10 1.91611 -0.00022 0.00005 -0.00113 -0.00108 1.91502 A11 1.94020 -0.00031 0.00030 -0.00080 -0.00050 1.93971 A12 1.91362 0.00022 -0.00004 0.00093 0.00089 1.91451 A13 1.89648 0.00031 0.00013 0.00156 0.00169 1.89817 A14 1.89598 0.00009 -0.00004 0.00052 0.00048 1.89647 A15 1.90079 -0.00009 -0.00041 -0.00105 -0.00146 1.89934 D1 2.13114 -0.00007 -0.00042 -0.01409 -0.01451 2.11663 D2 -1.03179 0.00000 0.00004 -0.00450 -0.00446 -1.03626 D3 0.03221 -0.00011 -0.00081 -0.01478 -0.01559 0.01662 D4 -3.13073 -0.00005 -0.00035 -0.00519 -0.00554 -3.13627 D5 -2.07042 0.00005 -0.00046 -0.01357 -0.01404 -2.08446 D6 1.04983 0.00011 0.00000 -0.00398 -0.00399 1.04584 D7 -2.13161 0.00007 0.00042 0.01416 0.01458 -2.11703 D8 -0.03271 0.00011 0.00081 0.01484 0.01566 -0.01705 D9 2.06995 -0.00005 0.00047 0.01364 0.01410 2.08406 D10 1.03132 0.00000 -0.00003 0.00457 0.00453 1.03585 D11 3.13023 0.00005 0.00035 0.00525 0.00561 3.13584 D12 -1.05029 -0.00011 0.00001 0.00405 0.00405 -1.04624 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.023665 0.001800 NO RMS Displacement 0.009087 0.001200 NO Predicted change in Energy=-4.248492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.426878 -3.875507 4.762246 2 7 0 -0.839805 -2.455561 3.908137 3 14 0 -1.426908 -1.005946 3.105435 4 17 0 -0.767802 -5.654031 3.751341 5 17 0 -3.562756 -3.889960 4.856945 6 17 0 -0.643868 -3.892003 6.763810 7 17 0 1.017660 -2.492588 3.843974 8 17 0 -0.767180 -0.991814 1.059950 9 17 0 -3.562816 -0.917160 3.139533 10 17 0 -0.644556 0.735761 4.092364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.757954 0.000000 3 Si 3.313518 1.757955 0.000000 4 Cl 2.149293 3.203120 4.738809 0.000000 5 Cl 2.138025 3.220589 3.993391 3.485122 0.000000 6 Cl 2.149334 3.202597 4.725060 3.492145 3.486552 7 Cl 2.954904 1.858942 2.954905 3.631966 4.894790 8 Cl 4.738975 3.203124 2.149291 5.383294 5.534588 9 Cl 3.993400 3.220593 2.138024 5.533928 3.433226 10 Cl 4.724887 3.202593 2.149336 6.400073 5.522478 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.639297 0.000000 8 Cl 6.400025 3.631634 0.000000 9 Cl 5.523163 4.894791 3.485086 0.000000 10 Cl 5.343484 3.639629 3.492147 3.486585 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.656759 0.143448 -0.000698 2 7 0 -0.000001 -0.444358 -0.006885 3 14 0 1.656759 0.143447 -0.000687 4 17 0 -2.691523 -0.585615 -1.737705 5 17 0 -1.716606 2.280609 -0.011328 6 17 0 -2.671872 -0.569986 1.754350 7 17 0 -0.000002 -2.303300 -0.006678 8 17 0 2.691771 -0.586273 -1.737267 9 17 0 1.716620 2.280602 -0.012177 10 17 0 2.671612 -0.569333 1.754781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4924069 0.2820121 0.2571252 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 281.0700557526 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532327. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.301415445 A.U. after 10 cycles Convg = 0.4391D-08 -V/T = 2.7217 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000037805 -0.000194051 -0.000020771 2 7 -0.000278699 0.000041305 0.000070743 3 14 0.000038062 0.000078919 -0.000178114 4 17 -0.000001319 0.000045562 -0.000001343 5 17 -0.000037350 0.000076960 -0.000005199 6 17 -0.000014970 -0.000005840 0.000038611 7 17 0.000310199 -0.000012298 -0.000021189 8 17 -0.000001251 -0.000023957 0.000038675 9 17 -0.000037394 -0.000042804 0.000064519 10 17 -0.000015083 0.000036204 0.000014069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310199 RMS 0.000097039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000310930 RMS 0.000094262 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -5.90D-06 DEPred=-4.25D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 3.83D-02 DXNew= 2.2580D+00 1.1498D-01 Trust test= 1.39D+00 RLast= 3.83D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 0 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00149 0.00768 0.01496 0.09938 0.11172 Eigenvalues --- 0.11419 0.11455 0.16725 0.17476 0.21209 Eigenvalues --- 0.21232 0.21232 0.21232 0.21296 0.21423 Eigenvalues --- 0.22122 0.24960 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.27303 0.30674 0.49786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-6.49292245D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.68863 -0.75071 0.06208 Iteration 1 RMS(Cart)= 0.00807617 RMS(Int)= 0.00001944 Iteration 2 RMS(Cart)= 0.00003868 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.32205 0.00007 -0.00017 0.00055 0.00038 3.32243 R2 4.06157 -0.00004 0.00055 -0.00035 0.00020 4.06178 R3 4.04028 0.00004 -0.00024 0.00029 0.00006 4.04034 R4 4.06165 0.00003 -0.00053 0.00025 -0.00028 4.06137 R5 3.32205 0.00007 -0.00018 0.00055 0.00038 3.32243 R6 3.51289 0.00031 0.00145 0.00018 0.00164 3.51453 R7 4.06157 -0.00004 0.00055 -0.00035 0.00020 4.06177 R8 4.04028 0.00004 -0.00024 0.00029 0.00006 4.04034 R9 4.06166 0.00003 -0.00054 0.00025 -0.00028 4.06138 A1 1.91502 -0.00003 -0.00078 0.00016 -0.00062 1.91440 A2 1.93970 -0.00022 -0.00055 -0.00013 -0.00067 1.93903 A3 1.91451 0.00010 0.00064 0.00007 0.00071 1.91523 A4 1.89819 0.00011 0.00107 -0.00016 0.00091 1.89911 A5 1.89647 0.00003 0.00036 -0.00003 0.00033 1.89680 A6 1.89931 0.00001 -0.00073 0.00007 -0.00065 1.89866 A7 2.45968 -0.00017 0.00007 0.00029 0.00035 2.46003 A8 1.91173 0.00009 0.00000 -0.00014 -0.00016 1.91158 A9 1.91173 0.00009 0.00000 -0.00014 -0.00016 1.91158 A10 1.91502 -0.00003 -0.00078 0.00016 -0.00061 1.91441 A11 1.93971 -0.00022 -0.00055 -0.00013 -0.00067 1.93903 A12 1.91451 0.00010 0.00064 0.00007 0.00071 1.91522 A13 1.89817 0.00011 0.00107 -0.00015 0.00092 1.89908 A14 1.89647 0.00003 0.00036 -0.00003 0.00033 1.89680 A15 1.89934 0.00001 -0.00073 0.00007 -0.00065 1.89868 D1 2.11663 -0.00005 -0.00971 -0.00359 -0.01330 2.10334 D2 -1.03626 -0.00002 -0.00310 -0.00132 -0.00442 -1.04068 D3 0.01662 -0.00004 -0.01018 -0.00342 -0.01360 0.00302 D4 -3.13627 -0.00001 -0.00358 -0.00115 -0.00473 -3.14099 D5 -2.08446 0.00002 -0.00935 -0.00348 -0.01283 -2.09729 D6 1.04584 0.00005 -0.00274 -0.00121 -0.00395 1.04189 D7 -2.11703 0.00005 0.00975 0.00363 0.01338 -2.10366 D8 -0.01705 0.00004 0.01023 0.00346 0.01369 -0.00336 D9 2.08406 -0.00002 0.00939 0.00352 0.01291 2.09697 D10 1.03585 0.00002 0.00314 0.00136 0.00450 1.04036 D11 3.13584 0.00001 0.00362 0.00119 0.00481 3.14065 D12 -1.04624 -0.00005 0.00279 0.00125 0.00403 -1.04221 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.019983 0.001800 NO RMS Displacement 0.008074 0.001200 NO Predicted change in Energy=-1.421378D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.426810 -3.875867 4.762205 2 7 0 -0.839657 -2.452299 3.913787 3 14 0 -1.426838 -1.005791 3.105120 4 17 0 -0.769033 -5.649583 3.741821 5 17 0 -3.562653 -3.887992 4.858640 6 17 0 -0.643503 -3.902541 6.763384 7 17 0 1.018894 -2.486483 3.854548 8 17 0 -0.768545 -1.002326 1.059013 9 17 0 -3.562707 -0.916585 3.142255 10 17 0 -0.644057 0.740658 4.082962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.758154 0.000000 3 Si 3.314101 1.758155 0.000000 4 Cl 2.149400 3.202684 4.733170 0.000000 5 Cl 2.138054 3.220042 3.992947 3.486373 0.000000 6 Cl 2.149185 3.203417 4.731561 3.492529 3.485642 7 Cl 2.955621 1.859809 2.955621 3.635188 4.895202 8 Cl 4.733305 3.202688 2.149399 5.366046 5.529130 9 Cl 3.992949 3.220043 2.138054 5.528595 3.431507 10 Cl 4.731425 3.203413 2.149187 6.400561 5.526689 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.637322 0.000000 8 Cl 6.400526 3.634924 0.000000 9 Cl 5.527229 4.895202 3.486343 0.000000 10 Cl 5.361340 3.637584 3.492529 3.485671 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.657051 0.143375 -0.000189 2 7 0 0.000000 -0.444239 -0.000861 3 14 0 1.657051 0.143374 -0.000178 4 17 0 -2.682921 -0.581024 -1.744539 5 17 0 -1.715752 2.280620 -0.003741 6 17 0 -2.680773 -0.574183 1.747982 7 17 0 0.000000 -2.304048 0.001233 8 17 0 2.683125 -0.581546 -1.744190 9 17 0 1.715755 2.280618 -0.004419 10 17 0 2.680566 -0.573662 1.748330 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4923220 0.2820054 0.2571212 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 281.0549781161 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532327. SCF Done: E(RB3LYP) = -167.301417023 A.U. after 8 cycles Convg = 0.9468D-08 -V/T = 2.7217 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000055716 -0.000058087 -0.000066381 2 7 -0.000060412 0.000037554 0.000064656 3 14 0.000055815 -0.000028533 -0.000083402 4 17 -0.000027984 0.000026928 0.000031144 5 17 -0.000033683 0.000013444 -0.000018366 6 17 0.000018562 0.000004717 0.000019453 7 17 0.000035142 -0.000001532 -0.000002563 8 17 -0.000027885 0.000013445 0.000038860 9 17 -0.000033718 -0.000022413 0.000002877 10 17 0.000018448 0.000014477 0.000013722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083402 RMS 0.000037410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071293 RMS 0.000032218 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.58D-06 DEPred=-1.42D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 3.44D-02 DXNew= 2.2580D+00 1.0329D-01 Trust test= 1.11D+00 RLast= 3.44D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00131 0.00768 0.01495 0.09717 0.11180 Eigenvalues --- 0.11367 0.11454 0.16579 0.19505 0.21197 Eigenvalues --- 0.21232 0.21232 0.21232 0.21296 0.21465 Eigenvalues --- 0.22195 0.24787 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.28099 0.30471 0.45373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-6.54351328D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18993 -0.26256 0.06060 0.01204 Iteration 1 RMS(Cart)= 0.00120639 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.32243 -0.00001 0.00011 -0.00021 -0.00010 3.32233 R2 4.06178 -0.00005 -0.00004 -0.00016 -0.00020 4.06158 R3 4.04034 0.00003 0.00005 0.00010 0.00015 4.04049 R4 4.06137 0.00002 0.00004 0.00002 0.00006 4.06143 R5 3.32243 -0.00001 0.00011 -0.00021 -0.00010 3.32233 R6 3.51453 0.00004 0.00003 0.00017 0.00020 3.51473 R7 4.06177 -0.00005 -0.00004 -0.00016 -0.00020 4.06158 R8 4.04034 0.00003 0.00005 0.00010 0.00015 4.04049 R9 4.06138 0.00002 0.00004 0.00002 0.00006 4.06144 A1 1.91440 0.00007 -0.00004 0.00030 0.00026 1.91466 A2 1.93903 -0.00007 -0.00013 -0.00009 -0.00022 1.93881 A3 1.91523 -0.00002 0.00008 -0.00020 -0.00013 1.91510 A4 1.89911 -0.00001 0.00003 -0.00005 -0.00002 1.89909 A5 1.89680 -0.00001 0.00003 -0.00002 0.00002 1.89681 A6 1.89866 0.00004 0.00004 0.00006 0.00010 1.89876 A7 2.46003 -0.00005 -0.00007 0.00013 0.00007 2.46010 A8 1.91158 0.00002 0.00003 -0.00007 -0.00003 1.91154 A9 1.91158 0.00002 0.00003 -0.00007 -0.00003 1.91154 A10 1.91441 0.00007 -0.00004 0.00030 0.00026 1.91467 A11 1.93903 -0.00007 -0.00013 -0.00009 -0.00022 1.93881 A12 1.91522 -0.00002 0.00008 -0.00020 -0.00013 1.91510 A13 1.89908 -0.00001 0.00003 -0.00005 -0.00002 1.89907 A14 1.89680 -0.00001 0.00003 -0.00002 0.00001 1.89681 A15 1.89868 0.00004 0.00004 0.00006 0.00009 1.89878 D1 2.10334 -0.00001 -0.00142 -0.00101 -0.00242 2.10091 D2 -1.04068 -0.00001 -0.00052 -0.00020 -0.00072 -1.04139 D3 0.00302 0.00000 -0.00134 -0.00108 -0.00243 0.00059 D4 -3.14099 0.00000 -0.00045 -0.00027 -0.00072 3.14147 D5 -2.09729 0.00000 -0.00136 -0.00097 -0.00233 -2.09961 D6 1.04189 0.00001 -0.00046 -0.00016 -0.00062 1.04127 D7 -2.10366 0.00001 0.00143 0.00104 0.00247 -2.10119 D8 -0.00336 0.00000 0.00136 0.00112 0.00248 -0.00088 D9 2.09697 0.00000 0.00137 0.00100 0.00237 2.09934 D10 1.04036 0.00001 0.00053 0.00023 0.00076 1.04112 D11 3.14065 0.00000 0.00046 0.00031 0.00077 3.14142 D12 -1.04221 -0.00001 0.00047 0.00019 0.00066 -1.04155 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003519 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy=-8.210391D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.426742 -3.875908 4.762076 2 7 0 -0.839614 -2.451728 3.914775 3 14 0 -1.426769 -1.005877 3.105029 4 17 0 -0.769485 -5.649063 3.740603 5 17 0 -3.562667 -3.887566 4.858523 6 17 0 -0.643222 -3.903922 6.763188 7 17 0 1.019080 -2.485408 3.856411 8 17 0 -0.769068 -1.003666 1.058840 9 17 0 -3.562717 -0.916848 3.142658 10 17 0 -0.643706 0.741177 4.081635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.758103 0.000000 3 Si 3.314043 1.758103 0.000000 4 Cl 2.149296 3.202843 4.732352 0.000000 5 Cl 2.138134 3.219831 3.992610 3.486329 0.000000 6 Cl 2.149218 3.203263 4.732307 3.492490 3.485854 7 Cl 2.955633 1.859915 2.955632 3.636082 4.895170 8 Cl 4.732469 3.202847 2.149295 5.363913 5.527990 9 Cl 3.992611 3.219831 2.138134 5.527526 3.430650 10 Cl 4.732190 3.203259 2.149219 6.400570 5.527129 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.636589 0.000000 8 Cl 6.400540 3.635854 0.000000 9 Cl 5.527595 4.895170 3.486304 0.000000 10 Cl 5.363550 3.636817 3.492490 3.485879 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.657021 0.143299 -0.000089 2 7 0 0.000000 -0.444242 -0.000126 3 14 0 1.657021 0.143299 -0.000080 4 17 0 -2.681868 -0.578735 -1.745893 5 17 0 -1.715325 2.280637 -0.001109 6 17 0 -2.681864 -0.576373 1.746596 7 17 0 0.000000 -2.304157 0.000988 8 17 0 2.682045 -0.579186 -1.745592 9 17 0 1.715326 2.280637 -0.001694 10 17 0 2.681686 -0.575922 1.746896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4923203 0.2820216 0.2571318 Standard basis: LANL2DZ (5D, 7F) There are 81 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 281.0582580322 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6532327. SCF Done: E(RB3LYP) = -167.301417136 A.U. after 7 cycles Convg = 0.7299D-08 -V/T = 2.7217 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000012911 -0.000033517 -0.000014667 2 7 -0.000003298 0.000017584 0.000030430 3 14 0.000012925 0.000004064 -0.000036345 4 17 -0.000013548 0.000005089 0.000013845 5 17 -0.000011017 -0.000002932 -0.000007377 6 17 0.000008717 0.000001051 0.000006422 7 17 0.000009159 -0.000001047 -0.000001786 8 17 -0.000013479 0.000009392 0.000011310 9 17 -0.000011017 -0.000004741 -0.000005893 10 17 0.000008647 0.000005057 0.000004060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036345 RMS 0.000013834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037725 RMS 0.000013780 Search for a local minimum. Step number 15 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -1.14D-07 DEPred=-8.21D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 6.21D-03 DXMaxT set to 1.34D+00 ITU= 0 1 1 1 1 0 1 1 1 1 1 0 0 0 0 Eigenvalues --- 0.00123 0.00767 0.01477 0.09950 0.11173 Eigenvalues --- 0.11189 0.11453 0.14986 0.17051 0.20218 Eigenvalues --- 0.21195 0.21232 0.21232 0.21232 0.21296 Eigenvalues --- 0.21474 0.24691 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26682 0.29982 0.48957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.58239888D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.44683 -0.30778 -0.28403 0.15880 -0.01381 Iteration 1 RMS(Cart)= 0.00038118 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.32233 0.00002 0.00004 0.00004 0.00008 3.32242 R2 4.06158 -0.00001 -0.00017 0.00004 -0.00013 4.06145 R3 4.04049 0.00001 0.00012 -0.00003 0.00010 4.04058 R4 4.06143 0.00001 0.00010 -0.00004 0.00006 4.06150 R5 3.32233 0.00002 0.00004 0.00004 0.00008 3.32242 R6 3.51473 0.00001 0.00002 0.00003 0.00004 3.51477 R7 4.06158 -0.00001 -0.00017 0.00004 -0.00013 4.06145 R8 4.04049 0.00001 0.00012 -0.00003 0.00010 4.04058 R9 4.06144 0.00001 0.00010 -0.00004 0.00006 4.06150 A1 1.91466 0.00004 0.00019 0.00006 0.00025 1.91492 A2 1.93881 -0.00001 -0.00007 0.00000 -0.00007 1.93874 A3 1.91510 -0.00001 -0.00009 -0.00003 -0.00013 1.91497 A4 1.89909 -0.00002 -0.00011 -0.00003 -0.00013 1.89895 A5 1.89681 -0.00001 -0.00002 -0.00001 -0.00003 1.89678 A6 1.89876 0.00001 0.00010 0.00001 0.00011 1.89887 A7 2.46010 0.00000 0.00007 -0.00003 0.00004 2.46014 A8 1.91154 0.00000 -0.00004 0.00002 -0.00002 1.91152 A9 1.91154 0.00000 -0.00004 0.00002 -0.00002 1.91152 A10 1.91467 0.00004 0.00019 0.00006 0.00025 1.91492 A11 1.93881 -0.00001 -0.00007 0.00000 -0.00007 1.93874 A12 1.91510 -0.00001 -0.00009 -0.00003 -0.00013 1.91497 A13 1.89907 -0.00002 -0.00010 -0.00003 -0.00013 1.89894 A14 1.89681 -0.00001 -0.00002 -0.00001 -0.00003 1.89678 A15 1.89878 0.00001 0.00010 0.00001 0.00011 1.89889 D1 2.10091 0.00000 -0.00089 -0.00002 -0.00091 2.10000 D2 -1.04139 0.00000 -0.00028 0.00012 -0.00017 -1.04156 D3 0.00059 0.00000 -0.00084 -0.00002 -0.00086 -0.00028 D4 3.14147 0.00000 -0.00023 0.00011 -0.00012 3.14135 D5 -2.09961 0.00000 -0.00086 -0.00002 -0.00087 -2.10049 D6 1.04127 0.00000 -0.00025 0.00012 -0.00013 1.04114 D7 -2.10119 0.00000 0.00091 0.00005 0.00096 -2.10023 D8 -0.00088 0.00000 0.00086 0.00005 0.00092 0.00003 D9 2.09934 0.00000 0.00088 0.00004 0.00092 2.10026 D10 1.04112 0.00000 0.00030 -0.00009 0.00022 1.04133 D11 3.14142 0.00000 0.00025 -0.00008 0.00017 3.14159 D12 -1.04155 0.00000 0.00027 -0.00009 0.00018 -1.04137 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-2.338625D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7581 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1493 -DE/DX = 0.0 ! ! R3 R(1,5) 2.1381 -DE/DX = 0.0 ! ! R4 R(1,6) 2.1492 -DE/DX = 0.0 ! ! R5 R(2,3) 1.7581 -DE/DX = 0.0 ! ! R6 R(2,7) 1.8599 -DE/DX = 0.0 ! ! R7 R(3,8) 2.1493 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1381 -DE/DX = 0.0 ! ! R9 R(3,10) 2.1492 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.702 -DE/DX = 0.0 ! ! A2 A(2,1,5) 111.0859 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.7271 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.8096 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.6794 -DE/DX = 0.0 ! ! A6 A(5,1,6) 108.7908 -DE/DX = 0.0 ! ! A7 A(1,2,3) 140.9534 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5233 -DE/DX = 0.0 ! ! A9 A(3,2,7) 109.5233 -DE/DX = 0.0 ! ! A10 A(2,3,8) 109.7023 -DE/DX = 0.0 ! ! A11 A(2,3,9) 111.0859 -DE/DX = 0.0 ! ! A12 A(2,3,10) 109.7269 -DE/DX = 0.0 ! ! A13 A(8,3,9) 108.8085 -DE/DX = 0.0 ! ! A14 A(8,3,10) 108.6794 -DE/DX = 0.0 ! ! A15 A(9,3,10) 108.7918 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 120.3733 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -59.6674 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 0.0336 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 179.9929 -DE/DX = 0.0 ! ! D5 D(6,1,2,3) -120.299 -DE/DX = 0.0 ! ! D6 D(6,1,2,7) 59.6603 -DE/DX = 0.0 ! ! D7 D(1,2,3,8) -120.3892 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) -0.0507 -DE/DX = 0.0 ! ! D9 D(1,2,3,10) 120.2831 -DE/DX = 0.0 ! ! D10 D(7,2,3,8) 59.6515 -DE/DX = 0.0 ! ! D11 D(7,2,3,9) 179.99 -DE/DX = 0.0 ! ! D12 D(7,2,3,10) -59.6762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.426742 -3.875908 4.762076 2 7 0 -0.839614 -2.451728 3.914775 3 14 0 -1.426769 -1.005877 3.105029 4 17 0 -0.769485 -5.649063 3.740603 5 17 0 -3.562667 -3.887566 4.858523 6 17 0 -0.643222 -3.903922 6.763188 7 17 0 1.019080 -2.485408 3.856411 8 17 0 -0.769068 -1.003666 1.058840 9 17 0 -3.562717 -0.916848 3.142658 10 17 0 -0.643706 0.741177 4.081635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.758103 0.000000 3 Si 3.314043 1.758103 0.000000 4 Cl 2.149296 3.202843 4.732352 0.000000 5 Cl 2.138134 3.219831 3.992610 3.486329 0.000000 6 Cl 2.149218 3.203263 4.732307 3.492490 3.485854 7 Cl 2.955633 1.859915 2.955632 3.636082 4.895170 8 Cl 4.732469 3.202847 2.149295 5.363913 5.527990 9 Cl 3.992611 3.219831 2.138134 5.527526 3.430650 10 Cl 4.732190 3.203259 2.149219 6.400570 5.527129 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.636589 0.000000 8 Cl 6.400540 3.635854 0.000000 9 Cl 5.527595 4.895170 3.486304 0.000000 10 Cl 5.363550 3.636817 3.492490 3.485879 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -1.657021 0.143299 -0.000089 2 7 0 0.000000 -0.444242 -0.000126 3 14 0 1.657021 0.143299 -0.000080 4 17 0 -2.681868 -0.578735 -1.745893 5 17 0 -1.715325 2.280637 -0.001109 6 17 0 -2.681864 -0.576373 1.746596 7 17 0 0.000000 -2.304157 0.000988 8 17 0 2.682045 -0.579186 -1.745592 9 17 0 1.715326 2.280637 -0.001694 10 17 0 2.681686 -0.575922 1.746896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4923203 0.2820216 0.2571318 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.44994 -0.98921 -0.89885 -0.89642 -0.86577 Alpha occ. eigenvalues -- -0.86333 -0.85908 -0.85872 -0.82031 -0.63895 Alpha occ. eigenvalues -- -0.55832 -0.51399 -0.50747 -0.48412 -0.45743 Alpha occ. eigenvalues -- -0.45551 -0.45177 -0.42020 -0.40213 -0.38967 Alpha occ. eigenvalues -- -0.38264 -0.38136 -0.38000 -0.37637 -0.37388 Alpha occ. eigenvalues -- -0.37230 -0.36320 -0.36081 -0.35756 -0.35595 Alpha occ. eigenvalues -- -0.35387 -0.33158 Alpha virt. eigenvalues -- -0.15981 -0.11492 -0.09644 -0.02941 -0.02704 Alpha virt. eigenvalues -- -0.02601 -0.00077 0.02062 0.06190 0.21469 Alpha virt. eigenvalues -- 0.24996 0.29961 0.30267 0.32293 0.35817 Alpha virt. eigenvalues -- 0.46682 0.47417 0.61070 0.62587 0.62870 Alpha virt. eigenvalues -- 0.62984 0.63956 0.65627 0.67393 0.68112 Alpha virt. eigenvalues -- 0.68458 0.70128 0.70446 0.70646 0.72027 Alpha virt. eigenvalues -- 0.73135 0.74486 0.76764 0.77265 0.78354 Alpha virt. eigenvalues -- 0.79316 0.79460 0.83396 0.86485 1.17262 Alpha virt. eigenvalues -- 4.16582 6.15315 6.33169 6.60792 7.35827 Alpha virt. eigenvalues -- 7.52754 8.51965 12.15746 13.39026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.311974 0.026325 -0.110316 0.267493 0.252786 0.267479 2 N 0.026325 8.157353 0.026325 -0.046432 -0.030216 -0.046402 3 Si -0.110316 0.026325 2.311974 -0.003069 -0.005562 -0.003072 4 Cl 0.267493 -0.046432 -0.003069 7.054794 -0.033861 -0.036339 5 Cl 0.252786 -0.030216 -0.005562 -0.033861 7.059029 -0.033897 6 Cl 0.267479 -0.046402 -0.003072 -0.036339 -0.033897 7.054780 7 Cl -0.038581 0.087659 -0.038581 -0.002458 0.000398 -0.002451 8 Cl -0.003069 -0.046428 0.267492 0.000011 0.000000 -0.000002 9 Cl -0.005562 -0.030216 0.252786 0.000000 -0.008481 0.000000 10 Cl -0.003072 -0.046406 0.267480 -0.000002 0.000000 0.000011 7 8 9 10 1 Si -0.038581 -0.003069 -0.005562 -0.003072 2 N 0.087659 -0.046428 -0.030216 -0.046406 3 Si -0.038581 0.267492 0.252786 0.267480 4 Cl -0.002458 0.000011 0.000000 -0.000002 5 Cl 0.000398 0.000000 -0.008481 0.000000 6 Cl -0.002451 -0.000002 0.000000 0.000011 7 Cl 6.815167 -0.002461 0.000398 -0.002448 8 Cl -0.002461 7.054796 -0.033862 -0.036339 9 Cl 0.000398 -0.033862 7.059029 -0.033896 10 Cl -0.002448 -0.036339 -0.033896 7.054777 Mulliken atomic charges: 1 1 Si 1.034543 2 N -1.051563 3 Si 1.034543 4 Cl -0.200137 5 Cl -0.200196 6 Cl -0.200107 7 Cl 0.183358 8 Cl -0.200139 9 Cl -0.200196 10 Cl -0.200106 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 1.034543 2 N -1.051563 3 Si 1.034543 4 Cl -0.200137 5 Cl -0.200196 6 Cl -0.200107 7 Cl 0.183358 8 Cl -0.200139 9 Cl -0.200196 10 Cl -0.200106 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1948.6655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5021 Z= 0.0013 Tot= 0.5021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.0387 YY= -116.1282 ZZ= -120.5244 XY= 0.0000 XZ= -0.0001 YZ= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1416 YY= 3.7689 ZZ= -0.6273 XY= 0.0000 XZ= -0.0001 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -23.5216 ZZZ= -0.0044 XYY= 0.0000 XXY= 3.7794 XXZ= 0.0004 XZZ= 0.0000 YZZ= 3.0012 YYZ= 0.0186 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3125.7086 YYYY= -1302.0464 ZZZZ= -1014.0256 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= -0.0331 ZZZX= -0.0045 ZZZY= -0.0009 XXYY= -751.5874 XXZZ= -712.5378 YYZZ= -396.9223 XXYZ= -0.0203 YYXZ= 0.0023 ZZXY= 0.0000 N-N= 2.810582580322D+02 E-N=-9.143687241912D+02 KE= 9.717115358856D+01 1|1|UNPC-CHWS-LAP15|FOpt|RB3LYP|LANL2DZ|Cl7N1Si2|SH1308|01-Nov-2010|0| |# opt=maxcycle=50 b3lyp/lanl2dz geom=connectivity||Title Card Require d||0,1|Si,-1.4267417532,-3.8759077613,4.762075789|N,-0.8396141932,-2.4 517283314,3.9147749698|Si,-1.4267689973,-1.005877019,3.1050294193|Cl,- 0.7694846922,-5.6490632942,3.7406026383|Cl,-3.5626672752,-3.8875662315 ,4.8585233141|Cl,-0.643221783,-3.9039217327,6.7631879564|Cl,1.01908010 73,-2.4854077853,3.8564107602|Cl,-0.769067558,-1.003666397,1.058839596 4|Cl,-3.5627169301,-0.9168478373,3.1426576959|Cl,-0.6437061552,0.74117 73363,4.0816346927||Version=IA32W-G09RevB.01|State=1-A|HF=-167.3014171 |RMSD=7.299e-009|RMSF=1.383e-005|Dipole=0.1974154,-0.0033856,-0.005867 |Quadrupole=2.7978722,-1.8673574,-0.9305148,-0.0584963,-0.1013962,0.81 12152|PG=C01 [X(Cl7N1Si2)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 16 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 01 13:20:45 2010.