Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop(full,nob) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,22=-1,28=1,31=4/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,22=-1,28=1,31=4/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. -1.15 Cl 0. 0. 1.15 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.150000 2 17 0 0.000000 0.000000 1.150000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.150000 2 17 0 0.000000 0.000000 -1.150000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.4639930 5.4639930 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 66.4922666446 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.75D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.335598000 A.U. after 11 cycles NFock= 11 Conv=0.27D-09 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU) (SGG) The electronic state is 1-SGG. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Cl 1S 0.36496 0.07261 0.49389 -0.00483 -0.02099 2 2S 0.54925 -0.09003 0.29238 -0.00479 0.06062 3 2PX 0.02126 0.00609 -0.03781 0.00763 0.01484 4 2PY 0.02075 -0.00843 -0.05651 0.14775 -0.18485 5 2PZ 0.09375 0.61023 -0.24558 -0.18070 -0.17142 6 3S -0.17686 0.04460 0.10585 0.10822 0.07457 7 3PX -0.00725 -0.00084 0.01791 -0.02276 -0.01879 8 3PY -0.03167 0.01303 0.01981 -0.33421 0.37122 9 3PZ -0.05909 0.10860 0.06214 0.36486 0.32364 10 4S -0.08352 0.02462 0.03643 0.05948 0.04223 11 4PX -0.00422 -0.00057 0.01009 -0.01187 -0.01000 12 4PY -0.01625 0.00670 0.01105 -0.17020 0.18969 13 4PZ -0.03067 0.03207 0.03085 0.15283 0.13576 14 5XX 0.00024 0.00255 -0.00068 0.00682 0.00574 15 5YY 0.00024 0.00255 -0.00068 0.00682 0.00574 16 5ZZ -0.00379 -0.00487 -0.00655 -0.02849 -0.02632 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00017 -0.00002 0.00038 -0.00037 -0.00033 19 5YZ 0.00130 -0.00045 -0.00084 0.01275 -0.01358 20 2 Cl 1S 0.29678 0.00266 -0.52033 0.03652 0.14060 21 2S 0.55595 -0.08864 -0.29142 0.06327 0.08423 22 2PX -0.01675 -0.00548 0.02944 -0.00299 -0.00973 23 2PY 0.02109 -0.00818 -0.06991 0.17549 -0.15845 24 2PZ -0.08027 -0.68655 -0.08168 0.24693 0.24292 25 3S -0.19048 0.02960 -0.07694 0.09371 0.08628 26 3PX 0.01012 0.00123 -0.02323 0.02571 0.02204 27 3PY -0.03723 0.01178 0.02289 -0.35312 0.36947 28 3PZ 0.06044 -0.10985 -0.06214 -0.36175 -0.32234 29 4S -0.08981 0.01847 -0.01940 0.05125 0.04710 30 4PX 0.00557 0.00076 -0.01257 0.01325 0.01152 31 4PY -0.01911 0.00606 0.01294 -0.18054 0.18818 32 4PZ 0.03071 -0.03101 -0.02330 -0.15350 -0.13679 33 5XX -0.00006 0.00235 0.00314 0.00657 0.00636 34 5YY -0.00006 0.00235 0.00314 0.00657 0.00636 35 5ZZ -0.00411 -0.00516 -0.00369 -0.02873 -0.02561 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.00007 -0.00001 0.00019 -0.00026 -0.00021 38 5YZ -0.00123 0.00047 0.00079 -0.01249 0.01362 6 7 8 9 10 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Cl 1S 0.00002 -0.01417 -0.01548 -0.27548 -0.14337 2 2S 0.00014 -0.00048 -0.07177 0.08358 0.02652 3 2PX 0.57728 -0.29249 0.01382 -0.08858 0.62267 4 2PY 0.00000 -0.01036 0.61804 -0.38356 -0.09253 5 2PZ 0.00026 -0.00334 0.09338 0.17719 -0.34634 6 3S -0.00169 -0.01706 0.32307 0.37727 0.08631 7 3PX 0.12682 0.50535 0.01100 0.00209 0.06620 8 3PY 0.00000 0.00016 -0.02636 -0.00714 -0.04954 9 3PZ 0.00026 0.02495 0.01445 0.02318 0.00302 10 4S -0.00063 -0.00520 0.12625 0.14100 0.02951 11 4PX 0.05257 0.26647 0.00532 0.00314 0.01944 12 4PY 0.00000 0.00034 -0.02768 0.00509 -0.02330 13 4PZ 0.00010 0.01018 0.00194 -0.00095 0.00819 14 5XX 0.00005 0.00100 -0.00679 -0.01046 -0.00299 15 5YY 0.00005 0.00100 -0.00679 -0.01046 -0.00299 16 5ZZ -0.00002 -0.00198 -0.00280 -0.01205 -0.00364 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00111 0.00859 0.00011 0.00026 -0.00075 19 5YZ 0.00000 0.00014 -0.00060 0.00022 -0.00009 20 2 Cl 1S 0.00020 0.01300 0.16954 0.04776 0.11166 21 2S -0.00052 0.04286 -0.04576 0.07710 -0.00804 22 2PX 0.76692 0.16506 -0.01246 0.07580 -0.53602 23 2PY 0.00000 -0.00613 -0.59057 0.30121 -0.02985 24 2PZ -0.00002 0.01787 0.09340 0.12423 -0.30305 25 3S 0.00051 0.01707 -0.23488 -0.51214 -0.09446 26 3PX 0.00248 -0.58631 -0.01013 -0.01021 -0.01115 27 3PY 0.00000 -0.00588 0.02610 -0.00014 0.02646 28 3PZ -0.00039 -0.02642 0.02474 0.03913 -0.01192 29 4S 0.00024 0.00641 -0.08869 -0.19942 -0.03262 30 4PX -0.01561 -0.30437 -0.00492 -0.00695 0.00633 31 4PY 0.00000 -0.00286 0.02698 -0.00703 0.01427 32 4PZ -0.00013 -0.01091 0.00377 0.01009 0.00150 33 5XX 0.00001 -0.00007 0.00609 0.01089 0.00327 34 5YY 0.00001 -0.00007 0.00609 0.01089 0.00327 35 5ZZ -0.00005 -0.00292 0.00839 0.00657 0.00161 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00281 0.00571 0.00015 -0.00003 0.00121 38 5YZ 0.00000 -0.00006 -0.00063 0.00000 -0.00086 11 12 13 14 15 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Cl 1S 0.09728 0.00001 -0.52516 -0.15782 -0.16822 2 2S -0.09575 0.00008 0.31536 0.09867 0.40479 3 2PX 0.33807 -0.32015 -0.15445 -0.03812 0.04759 4 2PY 0.05719 0.00000 -0.04275 0.59885 0.01405 5 2PZ 0.46077 0.00014 -0.19533 -0.18378 0.11970 6 3S -0.16797 -0.00091 -0.28619 -0.05531 -0.46042 7 3PX 0.02847 0.53659 -0.02704 0.00244 0.00809 8 3PY 0.07865 0.00000 -0.07290 0.16070 0.00109 9 3PZ 0.03720 0.00014 0.04146 0.02071 0.04311 10 4S -0.05299 -0.00034 -0.12031 -0.02436 -0.18814 11 4PX 0.00672 0.27577 -0.01028 0.00214 0.00305 12 4PY 0.03893 0.00000 -0.03682 0.06958 0.00042 13 4PZ -0.00039 0.00005 0.01437 0.00949 0.01234 14 5XX 0.00813 0.00003 0.00301 0.00069 0.00820 15 5YY 0.00813 0.00003 0.00301 0.00069 0.00820 16 5ZZ -0.00357 -0.00001 -0.01771 -0.00740 -0.01216 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00051 -0.01804 0.00003 0.00015 0.00001 19 5YZ 0.00015 0.00000 -0.00071 0.00015 0.00075 20 2 Cl 1S -0.51275 0.00011 -0.43010 -0.11215 0.42504 21 2S 0.32802 -0.00028 0.41785 0.09089 -0.68742 22 2PX -0.29047 -0.21822 0.13426 0.03176 -0.04295 23 2PY 0.03578 0.00000 -0.38960 0.64052 -0.02345 24 2PZ 0.42946 -0.00001 -0.22295 -0.16934 0.16759 25 3S -0.14557 0.00027 -0.23786 -0.14783 -0.09531 26 3PX 0.00178 0.46976 0.01421 -0.00647 -0.00515 27 3PY -0.04253 0.00000 0.05520 -0.06771 -0.03124 28 3PZ -0.00921 -0.00021 -0.05647 -0.02571 -0.06267 29 4S -0.07240 0.00013 -0.10261 -0.05733 0.00089 30 4PX 0.00744 0.23913 0.00427 -0.00403 -0.00167 31 4PY -0.02278 0.00000 0.03689 -0.04862 -0.01532 32 4PZ -0.01048 -0.00007 -0.01069 -0.00431 -0.01842 33 5XX -0.00224 0.00001 0.00147 0.00315 0.01830 34 5YY -0.00224 0.00001 0.00147 0.00315 0.01830 35 5ZZ -0.01317 -0.00003 -0.01932 -0.00546 -0.00103 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00056 0.01895 -0.00043 0.00000 0.00012 38 5YZ 0.00141 0.00000 -0.00110 0.00281 -0.00035 16 17 18 19 20 Eigenvalues -- 1.00000 1.00000 0.00000 0.00000 0.00000 1 1 Cl 1S -0.51230 0.00228 -0.01124 0.01900 -0.02611 2 2S 0.70804 -0.05802 0.04033 -0.11268 -0.04353 3 2PX 0.07853 -0.01235 -0.10593 -0.06186 0.03466 4 2PY 0.04321 -0.32280 -0.01228 -0.03642 -0.01394 5 2PZ 0.23257 -0.08093 0.00607 0.16901 0.04837 6 3S 0.11639 0.02290 -0.35098 0.58969 -0.26167 7 3PX 0.00872 -0.00521 0.41000 0.24750 -0.13729 8 3PY 0.04694 0.52257 0.05360 0.13576 0.05419 9 3PZ -0.06328 -0.00447 -0.01759 -0.45886 -0.17028 10 4S 0.00657 0.01056 0.12845 0.21920 1.23172 11 4PX 0.00264 -0.00239 -0.46382 -0.31822 0.16974 12 4PY 0.02326 0.27533 -0.07475 -0.11910 -0.05491 13 4PZ -0.02180 -0.00059 -0.05007 -0.14282 0.13557 14 5XX -0.01945 0.00021 0.04749 -0.38523 -0.46629 15 5YY -0.01945 0.00021 0.31137 -0.40790 -0.35260 16 5ZZ -0.00115 0.00044 0.01663 -0.15743 -0.34682 17 5XY 0.00000 0.00000 0.00095 -0.00387 -0.01071 18 5XZ -0.00009 -0.00005 0.61986 -0.06739 -0.05571 19 5YZ 0.00091 0.00707 -0.37181 -0.10093 -0.13501 20 2 Cl 1S -0.11899 0.04237 0.00116 -0.07933 0.01063 21 2S -0.11169 0.01799 0.00449 0.29484 0.07303 22 2PX -0.06723 0.01135 0.03914 0.06383 -0.02727 23 2PY 0.03212 -0.02811 -0.00908 -0.03876 -0.01534 24 2PZ 0.07657 -0.07251 -0.01995 0.19904 0.14270 25 3S 0.39894 -0.03998 0.01445 -2.06137 -0.03171 26 3PX -0.00154 0.00458 -0.17362 -0.25308 0.11042 27 3PY -0.05848 -0.53700 0.04088 0.14934 0.06085 28 3PZ 0.05094 0.00401 0.07942 -0.56378 -0.54726 29 4S 0.15069 -0.01547 -0.09773 0.45293 -1.00610 30 4PX 0.00072 0.00209 0.29596 0.31726 -0.14822 31 4PY -0.03059 -0.27531 -0.05866 -0.14997 -0.06681 32 4PZ 0.01610 0.00299 -0.12259 -0.14014 0.46444 33 5XX -0.01245 0.00092 0.19232 0.53724 0.41387 34 5YY -0.01245 0.00092 -0.06736 0.55875 0.29136 35 5ZZ 0.00671 0.00087 -0.06182 0.82984 0.42001 36 5XY 0.00000 0.00000 -0.00095 0.00999 0.01056 37 5XZ 0.00016 -0.00007 -0.33787 0.03851 0.01171 38 5YZ 0.00045 0.00675 0.36996 -0.12625 0.07770 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 Cl 1S 0.00721 -0.02862 0.11891 0.01047 0.01406 2 2S -0.02376 0.07897 -0.49997 -0.03532 -0.05818 3 2PX 0.04788 -0.09212 0.00180 0.03253 -0.01435 4 2PY -0.05476 -0.00293 -0.02996 0.15774 -0.02489 5 2PZ 0.01049 0.00624 -0.00764 0.02367 -0.01193 6 3S 0.20571 -0.76657 3.68632 -0.00733 0.47249 7 3PX -0.20918 0.36520 -0.00634 -0.13020 0.05738 8 3PY 0.20351 0.00200 0.11332 -0.62375 0.10468 9 3PZ -0.05524 0.00092 -0.03326 0.03698 0.03877 10 4S -0.05575 0.42396 -0.45696 0.12455 -0.08538 11 4PX 0.33513 -0.45007 0.00748 0.16755 -0.07364 12 4PY -0.17901 0.02780 -0.10743 0.76259 -0.13030 13 4PZ 0.08058 -0.10258 0.33481 -0.72997 0.02003 14 5XX -0.18559 0.25119 -1.22484 0.08779 -0.10653 15 5YY -0.16475 0.37310 -1.49908 0.03450 -0.15355 16 5ZZ 0.16619 -0.08627 -1.69987 0.18572 -0.32466 17 5XY 0.00026 -0.00073 -0.00095 0.19742 0.16072 18 5XZ 0.01449 0.30490 0.16076 0.03015 -0.01364 19 5YZ 0.19700 0.54989 0.02206 0.02189 0.61046 20 2 Cl 1S -0.01636 0.02560 -0.09533 0.00167 -0.00527 21 2S 0.08022 -0.08925 0.42021 0.10573 0.01596 22 2PX -0.08667 0.06363 -0.00904 -0.03345 0.01464 23 2PY -0.05314 -0.00295 -0.02569 -0.10975 -0.04044 24 2PZ -0.01814 0.03063 -0.04929 0.07204 0.01595 25 3S -0.52683 0.73348 -3.10714 -0.17744 -0.15726 26 3PX 0.34184 -0.26196 0.03239 0.13274 -0.05807 27 3PY 0.19813 0.00125 0.09678 0.44165 0.14367 28 3PZ 0.07718 -0.11773 0.11495 -0.16916 -0.06346 29 4S -0.01848 -0.27565 0.27642 -1.07846 0.07811 30 4PX -0.41315 0.36830 -0.02743 -0.16678 0.07300 31 4PY -0.17557 0.03137 -0.08788 -0.59037 -0.10613 32 4PZ -0.07967 0.04814 0.25882 -0.41476 0.08947 33 5XX 0.18050 -0.08117 1.29235 0.62501 -0.12558 34 5YY 0.16181 -0.20363 1.57367 0.50596 -0.15568 35 5ZZ 0.38885 -0.42750 1.10657 0.04295 0.41969 36 5XY -0.00027 0.00073 0.00099 -0.15493 -0.18993 37 5XZ -0.79762 0.02995 0.07977 -0.02389 0.00821 38 5YZ -0.25400 -0.50605 -0.04724 0.03188 0.62286 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 Cl 1S -0.01573 0.02642 -0.02204 0.00028 -0.00725 2 2S 0.00037 -0.13224 0.10414 -0.00776 0.04563 3 2PX -0.02587 0.02993 0.10089 0.01824 0.07225 4 2PY 0.04406 -0.06777 -0.01072 0.07393 -0.03198 5 2PZ -0.02252 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0.00000 0.04423 -0.00433 29 4S -0.00488 0.00000 0.00000 -0.00433 -0.00509 30 4PX 0.00000 -0.00441 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00441 0.00000 0.00000 32 4PZ -0.00839 0.00000 0.00000 0.05408 -0.00984 33 5XX -0.00002 0.00000 0.00000 -0.00016 -0.00005 34 5YY -0.00002 0.00000 0.00000 -0.00016 -0.00005 35 5ZZ 0.00060 0.00000 0.00000 0.00280 0.00065 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00031 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00031 0.00000 0.00000 11 12 13 14 15 11 4PX 0.30155 12 4PY 0.00000 0.30155 13 4PZ 0.00000 0.00000 0.09162 14 5XX 0.00000 0.00000 0.00000 0.00155 15 5YY 0.00000 0.00000 0.00000 0.00052 0.00155 16 5ZZ 0.00000 0.00000 0.00000 -0.00024 -0.00024 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 21 2S 0.00000 0.00000 0.00084 0.00000 0.00000 22 2PX 0.00012 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00012 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00189 0.00000 0.00000 25 3S 0.00000 0.00000 -0.00839 -0.00002 -0.00002 26 3PX -0.00441 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00441 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05408 -0.00016 -0.00016 29 4S 0.00000 0.00000 -0.00984 -0.00005 -0.00005 30 4PX -0.00849 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.00849 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.04014 -0.00091 -0.00091 33 5XX 0.00000 0.00000 -0.00091 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00091 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00440 -0.00001 -0.00001 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00080 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00080 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00457 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00080 19 5YZ 0.00000 0.00000 0.00000 0.00080 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16134 21 2S 0.00000 0.00000 0.00000 0.00000 -0.16571 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 25 3S 0.00060 0.00000 0.00000 0.00000 0.00063 26 3PX 0.00000 0.00000 0.00031 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00031 0.00000 28 3PZ 0.00280 0.00000 0.00000 0.00000 0.00000 29 4S 0.00065 0.00000 0.00000 0.00000 0.00227 30 4PX 0.00000 0.00000 0.00080 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00080 0.00000 32 4PZ 0.00440 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00001 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00001 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00019 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00001 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 22 23 24 25 21 2S 2.39740 22 2PX 0.00000 2.13487 23 2PY 0.00000 0.00000 2.13487 24 2PZ 0.00000 0.00000 0.00000 2.04560 25 3S -0.16152 0.00000 0.00000 0.00000 1.31087 26 3PX 0.00000 -0.12474 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12474 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.04919 0.00000 29 4S -0.07109 0.00000 0.00000 0.00000 0.42654 30 4PX 0.00000 -0.01721 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01721 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00755 0.00000 33 5XX -0.00327 0.00000 0.00000 0.00000 -0.01967 34 5YY -0.00327 0.00000 0.00000 0.00000 -0.01967 35 5ZZ -0.00541 0.00000 0.00000 0.00000 0.00078 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13373 27 3PY 0.00000 1.13373 28 3PZ 0.00000 0.00000 0.53561 29 4S 0.00000 0.00000 0.00000 0.20875 30 4PX 0.36444 0.00000 0.00000 0.00000 0.30155 31 4PY 0.00000 0.36444 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.13721 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00516 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00516 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00026 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.30155 32 4PZ 0.00000 0.09162 33 5XX 0.00000 0.00000 0.00155 34 5YY 0.00000 0.00000 0.00052 0.00155 35 5ZZ 0.00000 0.00000 -0.00024 -0.00024 0.00457 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00080 38 5YZ 0.00000 0.00000 0.00080 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98844 3 2PX 1.99305 4 2PY 1.99305 5 2PZ 1.98670 6 3S 1.52259 7 3PX 1.36825 8 3PY 1.36825 9 3PZ 0.71886 10 4S 0.53288 11 4PX 0.63678 12 4PY 0.63678 13 4PZ 0.29876 14 5XX -0.02738 15 5YY -0.02738 16 5ZZ 0.00786 17 5XY 0.00000 18 5XZ 0.00192 19 5YZ 0.00192 20 2 Cl 1S 1.99867 21 2S 1.98844 22 2PX 1.99305 23 2PY 1.99305 24 2PZ 1.98670 25 3S 1.52259 26 3PX 1.36825 27 3PY 1.36825 28 3PZ 0.71886 29 4S 0.53288 30 4PX 0.63678 31 4PY 0.63678 32 4PZ 0.29876 33 5XX -0.02738 34 5YY -0.02738 35 5ZZ 0.00786 36 5XY 0.00000 37 5XZ 0.00192 38 5YZ 0.00192 Condensed to atoms (all electrons): 1 2 1 Cl 16.892101 0.107899 2 Cl 0.107899 16.892101 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 214.7680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6313 YY= -25.6313 ZZ= -21.6317 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3332 YY= -1.3332 ZZ= 2.6664 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.2371 YYYY= -28.2371 ZZZZ= -190.1527 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.4124 XXZZ= -42.4090 YYZZ= -42.4090 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.649226664457D+01 E-N=-2.319651595745D+03 KE= 9.173359176801D+02 Symmetry AG KE= 3.688037537451D+02 Symmetry B1G KE= 8.363062562397D-36 Symmetry B2G KE= 4.623090837760D+01 Symmetry B3G KE= 4.623090837760D+01 Symmetry AU KE= 2.238698398476D-35 Symmetry B1U KE= 3.649567027595D+02 Symmetry B2U KE= 4.555682221015D+01 Symmetry B3U KE= 4.555682221015D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -101.612982 136.907511 2 (SGU)--O -101.612980 136.908203 3 (SGU)--O -9.524743 21.552847 4 (SGG)--O -9.524718 21.555283 5 (SGU)--O -7.293029 20.541037 6 (SGG)--O -7.292992 20.543185 7 (PIG)--O -7.277081 20.559241 8 (PIG)--O -7.277081 20.559241 9 (PIU)--O -7.277064 20.561633 10 (PIU)--O -7.277064 20.561633 11 (SGG)--O -0.886118 3.013715 12 (SGU)--O -0.799595 3.476264 13 (SGG)--O -0.448150 2.382183 14 (PIU)--O -0.386092 2.216778 15 (PIU)--O -0.386092 2.216778 16 (PIG)--O -0.329843 2.556213 17 (PIG)--O -0.329843 2.556213 18 (SGU)--V -0.206758 2.949486 19 (SGG)--V 0.314426 2.281931 20 (SGU)--V 0.356401 2.539462 21 (PIU)--V 0.395253 2.745522 22 (PIU)--V 0.395253 2.745522 23 (PIG)--V 0.457766 2.577840 24 (PIG)--V 0.457766 2.577840 25 (SGU)--V 0.485437 2.149565 26 (SGG)--V 0.509080 2.852953 27 (SGG)--V 0.713468 2.704167 28 (PIU)--V 0.775573 2.580498 29 (PIU)--V 0.775573 2.580498 30 (DLTG)--V 0.827975 2.620550 31 (DLTG)--V 0.827984 2.620550 32 (DLTU)--V 0.835120 2.629458 33 (DLTU)--V 0.835129 2.629458 34 (PIG)--V 0.870013 2.707139 35 (PIG)--V 0.870013 2.707139 36 (SGU)--V 1.132174 2.920893 37 (SGU)--V 4.152136 14.896475 38 (SGG)--V 4.186110 15.043703 Total kinetic energy from orbitals= 9.173359176801D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.047480587 2 17 0.000000000 0.000000000 -0.047480587 ------------------------------------------------------------------- Cartesian Forces: Max 0.047480587 RMS 0.027412929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047480587 RMS 0.047480587 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.14661 ITU= 0 Eigenvalues --- 0.14661 RFO step: Lambda=-1.40332452D-02 EMin= 1.46614280D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.09555754 Iteration 2 RMS(Cart)= 0.06756938 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.05D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34637 -0.04748 0.00000 -0.29556 -0.29556 4.05081 Item Value Threshold Converged? Maximum Force 0.047481 0.000450 NO RMS Force 0.047481 0.000300 NO Maximum Displacement 0.147779 0.001800 NO RMS Displacement 0.208991 0.001200 NO Predicted change in Energy=-7.629554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.071799 2 17 0 0.000000 0.000000 1.071799 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.071799 2 17 0 0.000000 0.000000 -1.071799 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.2904143 6.2904143 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 71.3437106768 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.76D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.347055966 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.026923707 2 17 0.000000000 0.000000000 -0.026923707 ------------------------------------------------------------------- Cartesian Forces: Max 0.026923707 RMS 0.015544410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026923707 RMS 0.026923707 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-02 DEPred=-7.63D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 5.0454D-01 8.8667D-01 Trust test= 1.50D+00 RLast= 2.96D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.06955 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06955 RFO step: Lambda= 0.00000000D+00 EMin= 6.95528858D-02 Quartic linear search produced a step of 0.68525. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00252940 Iteration 2 RMS(Cart)= 0.00178855 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.20D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05081 -0.02692 -0.20253 0.00000 -0.20253 3.84828 Item Value Threshold Converged? Maximum Force 0.026924 0.000450 NO RMS Force 0.026924 0.000300 NO Maximum Displacement 0.101265 0.001800 NO RMS Displacement 0.143210 0.001200 NO Predicted change in Energy=-4.026377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.018212 2 17 0 0.000000 0.000000 1.018212 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.018212 2 17 0 0.000000 0.000000 -1.018212 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9699474 6.9699474 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 75.0984236321 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.349870190 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.001778615 2 17 0.000000000 0.000000000 0.001778615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778615 RMS 0.001026884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001778615 RMS 0.001778615 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.81D-03 DEPred=-4.03D-03 R= 6.99D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 8.4853D-01 6.0759D-01 Trust test= 6.99D-01 RLast= 2.03D-01 DXMaxT set to 6.08D-01 The second derivative matrix: R1 R1 0.14172 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.14172 RFO step: Lambda= 0.00000000D+00 EMin= 1.41719290D-01 Quartic linear search produced a step of -0.04864. Iteration 1 RMS(Cart)= 0.00696524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.02D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84828 0.00178 0.00985 0.00000 0.00985 3.85813 Item Value Threshold Converged? Maximum Force 0.001779 0.000450 NO RMS Force 0.001779 0.000300 NO Maximum Displacement 0.004925 0.001800 NO RMS Displacement 0.006965 0.001200 NO Predicted change in Energy=-1.064451D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.020818 2 17 0 0.000000 0.000000 1.020818 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020818 2 17 0 0.000000 0.000000 -1.020818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344024 6.9344024 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.9066872147 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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. SCF Done: E(RB3LYP) = -920.349878865 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000009643 2 17 0.000000000 0.000000000 -0.000009643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009643 RMS 0.000005568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009643 RMS 0.000009643 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -8.67D-06 DEPred=-1.06D-05 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 9.85D-03 DXNew= 1.0218D+00 2.9551D-02 Trust test= 8.15D-01 RLast= 9.85D-03 DXMaxT set to 6.08D-01 The second derivative matrix: R1 R1 0.18154 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.18154 RFO step: Lambda= 0.00000000D+00 EMin= 1.81542902D-01 Quartic linear search produced a step of -0.00546. Iteration 1 RMS(Cart)= 0.00003805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85813 -0.00001 -0.00005 0.00000 -0.00005 3.85808 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-2.560862D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.020818 2 17 0 0.000000 0.000000 1.020818 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020818 2 17 0 0.000000 0.000000 -1.020818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344024 6.9344024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Cl 1S 0.00024 -0.21625 0.47905 0.00105 0.04887 2 2S -0.00059 -0.17741 0.23526 -0.00108 0.01297 3 2PX -0.24816 0.03262 -0.00173 0.65425 0.04629 4 2PY -0.00032 -0.05545 -0.28055 -0.00534 0.55527 5 2PZ -0.00020 0.62202 0.25910 -0.00101 -0.05310 6 3S 0.00089 0.01018 -0.22717 0.00059 -0.00261 7 3PX 0.50478 -0.02435 0.01099 0.07593 -0.02057 8 3PY 0.00022 0.06418 0.22630 0.00320 -0.28897 9 3PZ -0.00010 -0.22214 -0.13230 -0.00035 0.01008 10 4S 0.00037 -0.02503 -0.10833 0.00025 0.00048 11 4PX 0.24723 -0.01403 0.00600 0.02464 -0.01232 12 4PY 0.00011 0.03751 0.12681 0.00164 -0.14596 13 4PZ -0.00004 -0.07909 -0.05042 -0.00011 0.00416 14 5XX -0.00001 -0.00826 0.00207 0.00000 0.00067 15 5YY -0.00001 -0.00826 0.00207 0.00000 0.00067 16 5ZZ 0.00002 0.03389 0.01543 0.00005 -0.00137 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.03274 -0.00058 0.00024 -0.00212 -0.00056 19 5YZ -0.00001 0.00306 0.00136 -0.00022 0.02444 20 2 Cl 1S 0.00001 -0.21555 0.57221 0.00182 0.07187 21 2S -0.00013 -0.24713 0.03025 -0.00029 -0.02162 22 2PX -0.24550 -0.02640 -0.00148 0.71457 -0.03119 23 2PY -0.00032 0.15585 0.17937 -0.00536 0.68134 24 2PZ -0.00012 -0.57317 -0.16449 0.00087 0.05632 25 3S -0.00069 0.13220 0.00769 -0.00067 -0.00749 26 3PX 0.50095 0.02506 -0.01106 0.03408 0.02252 27 3PY 0.00022 -0.09911 -0.14102 0.00325 -0.40229 28 3PZ 0.00025 0.21086 0.10983 0.00048 -0.00981 29 4S -0.00031 0.02849 -0.00120 -0.00030 0.00020 30 4PX 0.24509 0.01424 -0.00598 0.00044 0.01296 31 4PY 0.00011 -0.05630 -0.08386 0.00167 -0.21057 32 4PZ 0.00006 0.07717 0.04691 0.00012 -0.00403 33 5XX 0.00001 -0.00948 0.00131 0.00002 0.00136 34 5YY 0.00001 -0.00948 0.00131 0.00002 0.00136 35 5ZZ 0.00005 0.03183 0.01290 0.00008 -0.00069 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.03282 -0.00054 0.00024 0.00308 -0.00045 38 5YZ 0.00001 0.00067 0.00701 0.00021 -0.02187 6 7 8 9 10 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Cl 1S -0.31331 0.19260 0.01039 -0.07719 -0.06580 2 2S 0.71294 0.09062 -0.00809 0.22413 0.04151 3 2PX 0.00261 0.01209 0.64023 -0.00853 -0.01306 4 2PY -0.02047 0.36882 -0.04553 0.28498 -0.32429 5 2PZ 0.07321 0.13512 -0.02460 0.05564 -0.17521 6 3S -0.16911 0.18730 0.02544 0.11119 0.33540 7 3PX -0.00031 -0.00341 -0.41172 -0.00698 0.01197 8 3PY -0.08582 -0.40554 0.02979 0.35668 0.23127 9 3PZ 0.00618 -0.11284 0.02369 0.00402 -0.00239 10 4S -0.10154 0.06209 0.01330 0.03606 0.13619 11 4PX -0.00025 -0.00213 -0.23929 -0.00357 0.00686 12 4PY -0.04038 -0.22508 0.01575 0.16700 0.13784 13 4PZ 0.00885 -0.04770 0.00836 -0.00224 -0.00930 14 5XX -0.00780 -0.00637 0.00032 -0.00528 -0.00677 15 5YY -0.00780 -0.00637 0.00032 -0.00528 -0.00677 16 5ZZ -0.00905 0.00912 -0.00263 -0.00610 -0.00902 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00003 -0.00006 -0.00980 -0.00012 0.00033 19 5YZ 0.00628 -0.00354 -0.00125 -0.02042 0.01166 20 2 Cl 1S 0.16525 0.20389 0.03156 0.00194 -0.12627 21 2S -0.71193 -0.01094 0.00522 -0.19466 0.05288 22 2PX -0.00181 -0.01087 -0.57500 0.00782 0.01056 23 2PY -0.20127 -0.34865 -0.04200 0.35786 0.04077 24 2PZ 0.19753 -0.34233 0.03094 0.10909 -0.09463 25 3S 0.20299 -0.33959 -0.00607 -0.14834 -0.48726 26 3PX 0.00081 0.00290 0.42024 0.00656 -0.01331 27 3PY -0.10881 0.27688 0.01276 0.30784 -0.38670 28 3PZ -0.04749 0.15848 -0.02028 0.02359 0.07681 29 4S 0.11939 -0.15124 -0.00017 -0.05341 -0.20548 30 4PX 0.00047 0.00186 0.24206 0.00339 -0.00745 31 4PY -0.04848 0.16297 0.00642 0.13870 -0.20665 32 4PZ -0.01249 0.05714 -0.00806 0.00515 0.02299 33 5XX 0.00744 0.00412 0.00084 0.00504 0.00684 34 5YY 0.00744 0.00412 0.00084 0.00504 0.00684 35 5ZZ 0.00187 0.02266 -0.00185 0.00580 0.00978 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00010 -0.00934 -0.00015 0.00024 38 5YZ -0.00597 -0.01187 0.00162 0.02155 0.00202 11 12 13 14 15 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Cl 1S 0.12087 -0.06601 0.28904 -0.08620 0.14363 2 2S -0.11853 0.02855 -0.27396 -0.00022 0.00861 3 2PX -0.00009 0.00513 -0.01246 0.37615 0.14972 4 2PY 0.25637 0.52784 0.08628 0.00056 -0.00126 5 2PZ 0.58020 -0.28449 0.13678 0.07235 -0.19090 6 3S -0.03771 -0.17300 0.52348 -0.10515 0.23985 7 3PX -0.00013 -0.00053 0.02835 0.34573 0.12935 8 3PY 0.06057 0.25842 0.07427 0.00127 0.00710 9 3PZ -0.04534 -0.05445 0.27451 0.11807 -0.32936 10 4S -0.00916 -0.07658 0.23972 -0.02403 0.04627 11 4PX -0.00007 -0.00042 0.01572 0.17870 0.06665 12 4PY 0.02849 0.12453 0.03815 0.00023 0.00346 13 4PZ -0.03389 -0.01180 0.10559 0.03193 -0.09151 14 5XX 0.00260 0.00173 -0.00181 0.00677 -0.01796 15 5YY 0.00260 0.00173 -0.00181 0.00677 -0.01796 16 5ZZ 0.00445 0.00511 -0.01322 -0.01829 0.04860 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00003 0.00065 0.00713 0.00268 19 5YZ 0.00355 0.00075 0.00142 -0.00060 -0.00040 20 2 Cl 1S -0.16483 0.06565 0.21272 0.03370 -0.11685 21 2S 0.22481 0.02680 -0.23369 0.00394 -0.00543 22 2PX 0.00018 -0.00467 0.00974 -0.37569 -0.15035 23 2PY -0.28617 -0.39834 -0.10792 0.01346 -0.01493 24 2PZ 0.56051 -0.33437 -0.01103 -0.04777 0.14411 25 3S -0.15599 0.07688 0.29208 -0.11439 0.27842 26 3PX 0.00016 0.00081 -0.02907 -0.34707 -0.13028 27 3PY -0.11937 -0.15507 -0.07260 0.01358 0.00531 28 3PZ 0.09562 0.01005 -0.24695 -0.11664 0.32456 29 4S -0.08221 0.03189 0.14032 -0.02683 0.06022 30 4PX 0.00008 0.00055 -0.01601 -0.17936 -0.06709 31 4PY -0.05609 -0.07759 -0.03691 0.00661 0.00282 32 4PZ 0.02238 0.01505 -0.10398 -0.03210 0.09156 33 5XX -0.00231 -0.00132 0.00103 0.00775 -0.02035 34 5YY -0.00231 -0.00132 0.00103 0.00775 -0.02035 35 5ZZ 0.00387 -0.00130 -0.00834 -0.01720 0.04586 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00001 0.00061 0.00705 0.00262 38 5YZ -0.00021 0.00724 0.00155 0.00034 0.00042 16 17 18 19 20 Eigenvalues -- 1.00000 1.00000 0.00000 0.00000 0.00000 1 1 Cl 1S 0.66156 -0.29675 0.01640 0.07360 0.01892 2 2S 0.08550 0.66677 -0.03142 -0.34237 -0.04835 3 2PX 0.01840 0.00672 0.03489 0.04613 0.00272 4 2PY 0.00894 0.02633 0.11749 -0.00274 -0.18567 5 2PZ -0.06652 0.16940 0.06411 -0.06794 -0.04231 6 3S -0.15763 0.05962 0.36074 2.32782 0.55987 7 3PX -0.00313 -0.00150 -0.15221 -0.19458 -0.00544 8 3PY -0.00510 -0.01342 -0.48445 0.02435 0.70036 9 3PZ 0.06261 0.05737 -0.23294 0.22082 0.08489 10 4S -0.04934 0.00264 -0.30722 0.19135 -0.32297 11 4PX -0.00215 -0.00099 0.25962 0.30315 -0.01801 12 4PY -0.00272 -0.00697 0.68502 -0.14658 -0.64312 13 4PZ 0.02033 0.01621 0.17560 -0.32252 0.19047 14 5XX 0.00999 -0.01041 -0.05435 -1.13416 -0.12338 15 5YY 0.00999 -0.01041 -0.07306 -1.14154 -0.23212 16 5ZZ -0.00494 -0.01788 0.06832 -0.76624 -0.07005 17 5XY 0.00000 0.00000 -0.00902 0.00874 0.05610 18 5XZ -0.00010 -0.00007 -0.06284 -0.12012 -0.03519 19 5YZ 0.00023 0.00090 -0.29527 0.37009 0.35184 20 2 Cl 1S -0.65217 -0.31442 -0.04096 -0.07237 -0.01542 21 2S -0.07524 0.68970 0.15856 0.36745 0.06968 22 2PX -0.01574 -0.00374 -0.05706 -0.05606 0.01329 23 2PY -0.00016 0.02622 -0.07510 0.12635 -0.14642 24 2PZ -0.11876 -0.16105 -0.01128 -0.04105 -0.09240 25 3S 0.01881 0.05637 -1.15156 -2.35391 -0.57400 26 3PX 0.00351 0.00226 0.22759 0.22647 -0.05055 27 3PY -0.00280 -0.01343 0.31236 -0.50485 0.54456 28 3PZ -0.08417 -0.05656 0.09812 0.14213 0.30654 29 4S 0.01720 0.00005 0.31540 -0.41724 0.13193 30 4PX 0.00228 0.00130 -0.29979 -0.31327 0.05340 31 4PY -0.00125 -0.00697 -0.49293 0.61872 -0.43564 32 4PZ -0.02008 -0.01633 -0.19066 -0.29999 -0.03977 33 5XX -0.00064 -0.01078 0.40010 1.03164 0.23032 34 5YY -0.00064 -0.01078 0.42060 1.03890 0.34071 35 5ZZ -0.01718 -0.01817 0.38973 1.26870 0.22257 36 5XY 0.00000 0.00000 0.00902 -0.00874 -0.05594 37 5XZ -0.00008 -0.00002 -0.35734 -0.31324 0.12818 38 5YZ -0.00029 -0.00090 -0.62389 0.09266 -0.37028 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 Cl 1S 0.02403 0.02796 0.04562 0.02422 -0.00522 2 2S -0.16217 -0.05293 -0.13750 -0.20969 0.01899 3 2PX -0.01259 -0.04577 0.00638 0.00319 -0.09345 4 2PY -0.06467 0.03293 0.03281 0.07544 -0.07073 5 2PZ 0.15029 -0.06119 0.14997 0.10702 -0.00287 6 3S 0.66033 0.77292 1.22018 0.80127 -0.14695 7 3PX 0.05443 0.18975 -0.02645 -0.01320 0.34141 8 3PY 0.24839 -0.12279 -0.12555 -0.29371 0.27781 9 3PZ -0.36417 0.16887 -0.52234 -0.36432 0.01255 10 4S 0.55167 -0.70664 -0.77722 1.38643 0.02346 11 4PX -0.09069 -0.28181 0.03920 0.01950 -0.29262 12 4PY -0.24341 0.16171 0.14479 0.37462 -0.30094 13 4PZ -0.50939 0.17880 0.63341 -0.43699 -0.00035 14 5XX -0.44439 -0.43508 -0.12654 -0.75864 0.06823 15 5YY -0.32847 -0.29137 -0.57050 -0.67042 0.06021 16 5ZZ -0.39636 0.32642 -0.26101 -0.31627 0.01480 17 5XY -0.17396 0.04849 0.69255 -0.30665 0.00004 18 5XZ 0.02463 0.12438 -0.01702 -0.00832 0.62579 19 5YZ 0.04267 -0.28152 0.22399 0.31592 -0.04388 20 2 Cl 1S -0.07685 -0.06979 0.02488 0.05097 0.00881 21 2S 0.33307 0.23275 -0.13395 -0.12954 -0.03900 22 2PX 0.01928 0.04822 -0.00672 -0.00335 -0.04840 23 2PY -0.05064 -0.06987 -0.02425 -0.08619 -0.04025 24 2PZ 0.23495 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0.00000 6 7 8 9 10 6 3S 1.28653 7 3PX 0.00000 1.13699 8 3PY 0.00000 0.00000 1.13699 9 3PZ 0.00000 0.00000 0.00000 0.58063 10 4S 0.43577 0.00000 0.00000 0.00000 0.23025 11 4PX 0.00000 0.37063 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.37063 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12138 0.00000 14 5XX -0.01719 0.00000 0.00000 0.00000 -0.00345 15 5YY -0.01719 0.00000 0.00000 0.00000 -0.00345 16 5ZZ 0.00237 0.00000 0.00000 0.00000 -0.00394 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 21 2S 0.00010 0.00000 0.00000 -0.00011 0.00134 22 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 24 2PZ -0.00003 0.00000 0.00000 -0.00150 0.00037 25 3S -0.00529 0.00000 0.00000 0.00152 -0.01283 26 3PX 0.00000 -0.00316 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00316 0.00000 0.00000 28 3PZ 0.00152 0.00000 0.00000 0.08866 -0.01090 29 4S -0.01283 0.00000 0.00000 -0.01090 -0.01209 30 4PX 0.00000 -0.01173 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01173 0.00000 0.00000 32 4PZ -0.01436 0.00000 0.00000 0.05321 -0.01947 33 5XX -0.00009 0.00000 0.00000 -0.00055 -0.00001 34 5YY -0.00009 0.00000 0.00000 -0.00055 -0.00001 35 5ZZ 0.00227 0.00000 0.00000 0.00936 0.00067 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00144 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00144 0.00000 0.00000 11 12 13 14 15 11 4PX 0.31214 12 4PY 0.00000 0.31214 13 4PZ 0.00000 0.00000 0.06767 14 5XX 0.00000 0.00000 0.00000 0.00168 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00168 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 21 2S 0.00000 0.00000 0.00191 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00034 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01436 -0.00009 -0.00009 26 3PX -0.01173 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01173 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01947 -0.00001 -0.00001 30 4PX -0.02391 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02391 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00936 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00698 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28653 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05469 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43577 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78646 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23184 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78646 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23184 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962885 0.037115 2 Cl 0.037115 16.962885 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 180.8676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3574 YY= -25.3574 ZZ= -22.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7030 YYYY= -27.7030 ZZZZ= -155.9925 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4774 YYZZ= -35.4774 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490668721473D+01 E-N=-2.336809556845D+03 KE= 9.176461582377D+02 Symmetry AG KE= 3.690119762720D+02 Symmetry B1G KE= 2.576165757283D-35 Symmetry B2G KE= 4.631633637145D+01 Symmetry B3G KE= 4.631633637145D+01 Symmetry AU KE= 7.059681609938D-35 Symmetry B1U KE= 3.649882787583D+02 Symmetry B2U KE= 4.550661523224D+01 Symmetry B3U KE= 4.550661523224D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602974 136.907351 2 (SGG)--O -101.602974 136.907294 3 (SGU)--O -9.518290 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285913 20.531998 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270452 20.556187 8 (PIG)--O -7.270452 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933152 2.935084 12 (SGU)--O -0.777454 3.505458 13 (SGG)--O -0.473933 2.569129 14 (PIU)--O -0.406957 2.193586 15 (PIU)--O -0.406957 2.193586 16 (PIG)--O -0.313599 2.601981 17 (PIG)--O -0.313599 2.601981 18 (SGU)--V -0.142031 3.042243 19 (SGG)--V 0.317491 2.231881 20 (SGU)--V 0.367678 2.675492 21 (PIU)--V 0.405535 2.777343 22 (PIU)--V 0.405535 2.777343 23 (SGG)--V 0.408307 2.078949 24 (PIG)--V 0.454964 2.583551 25 (PIG)--V 0.454964 2.583551 26 (SGU)--V 0.509062 2.275875 27 (PIU)--V 0.714113 2.496780 28 (PIU)--V 0.714113 2.496780 29 (SGG)--V 0.754488 3.133141 30 (DLTG)--V 0.817871 2.609296 31 (DLTG)--V 0.817873 2.609296 32 (DLTU)--V 0.842558 2.640823 33 (DLTU)--V 0.842560 2.640823 34 (PIG)--V 0.938287 2.784355 35 (PIG)--V 0.938287 2.784355 36 (SGU)--V 1.256312 3.069345 37 (SGG)--V 4.118256 15.014895 38 (SGU)--V 4.213795 14.943472 Total kinetic energy from orbitals= 9.176461582377D+02 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RB3LYP|6-31G(d,p)|Cl2|SYK2017|07-M ar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop(full,nob)||Title Card Required||0,1|Cl,0.,0.,-1.0208181 604|Cl,0.,0.,1.0208181604||Version=EM64W-G09RevD.01|State=1-SGG|HF=-92 0.3498789|RMSD=9.522e-009|RMSF=5.568e-006|Dipole=0.,0.,0.|Quadrupole=- 0.7381503,-0.7381503,1.4763006,0.,0.,0.|PG=D*H [C*(Cl1.Cl1)]||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 0 hours 4 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 16:18:30 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,22=-1,28=1,31=4/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,-1.0208181604 Cl,0,0.,0.,1.0208181604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.020818 2 17 0 0.000000 0.000000 1.020818 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020818 2 17 0 0.000000 0.000000 -1.020818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344024 6.9344024 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.9066872147 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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. SCF Done: E(RB3LYP) = -920.349878865 A.U. after 1 cycles NFock= 1 Conv=0.77D-09 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1139318. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.95D-15 1.67D-08 XBig12= 3.97D+01 6.13D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.95D-15 1.67D-08 XBig12= 8.50D+00 1.40D+00. 6 vectors produced by pass 2 Test12= 5.95D-15 1.67D-08 XBig12= 5.55D-01 4.34D-01. 6 vectors produced by pass 3 Test12= 5.95D-15 1.67D-08 XBig12= 4.47D-03 3.10D-02. 6 vectors produced by pass 4 Test12= 5.95D-15 1.67D-08 XBig12= 1.12D-05 1.31D-03. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-08 XBig12= 2.66D-08 5.49D-05. 4 vectors produced by pass 6 Test12= 5.95D-15 1.67D-08 XBig12= 2.06D-11 1.69D-06. 1 vectors produced by pass 7 Test12= 5.95D-15 1.67D-08 XBig12= 2.15D-14 7.96D-08. InvSVY: IOpt=1 It= 1 EMax= 4.41D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 18.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Natural Orbital Coefficients: 1 2 3 4 5 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Cl 1S -0.09706 -0.06132 0.00078 0.00000 -0.17809 2 2S 0.48216 -0.07158 0.02925 0.00000 -0.19502 3 2PX 0.00142 -0.11553 0.08679 0.54833 0.06890 4 2PY 0.09181 -0.03964 0.66851 0.00000 0.15078 5 2PZ 0.31147 0.64781 0.05475 0.00000 -0.45190 6 3S -0.26208 0.18396 -0.00769 0.00000 0.40051 7 3PX 0.00411 -0.03252 -0.02724 -0.41293 0.05592 8 3PY 0.01293 0.03078 0.03929 0.00000 0.00938 9 3PZ 0.02131 -0.11024 0.04029 0.00000 0.13495 10 4S -0.11948 0.04742 -0.00002 0.00000 0.16654 11 4PX 0.00106 -0.01129 -0.01783 -0.20913 0.02610 12 4PY 0.00142 0.01172 0.00545 0.00000 0.00181 13 4PZ 0.00197 -0.03189 0.01346 0.00000 0.07336 14 5XX 0.00026 -0.01106 0.00089 0.00000 -0.00780 15 5YY 0.00026 -0.01106 0.00089 0.00000 -0.00780 16 5ZZ -0.01006 0.02758 -0.00427 0.00000 -0.00224 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00155 0.00456 -0.00202 0.02740 -0.00262 19 5YZ -0.00417 -0.00719 -0.00149 0.00000 0.00058 20 2 Cl 1S 0.01777 0.00476 0.01124 0.00000 -0.15110 21 2S -0.40847 -0.38121 -0.05259 0.00000 -0.17919 22 2PX 0.06396 -0.09008 -0.03309 0.54833 0.08131 23 2PY -0.23336 -0.07800 0.69733 0.00000 -0.16380 24 2PZ 0.67773 -0.39844 0.03494 0.00000 0.30010 25 3S 0.09595 0.36187 0.03557 0.00000 0.42946 26 3PX 0.03575 -0.09282 0.05998 -0.41293 0.03564 27 3PY 0.08432 0.14937 0.03728 0.00000 -0.02198 28 3PZ -0.03407 0.09748 -0.04254 0.00000 -0.14246 29 4S 0.06459 0.13439 0.02121 0.00000 0.17893 30 4PX 0.01673 -0.04466 0.03245 -0.20913 0.01478 31 4PY 0.04808 0.07706 0.00366 0.00000 -0.00759 32 4PZ -0.01457 0.02780 -0.01474 0.00000 -0.07218 33 5XX 0.00595 -0.00976 0.00123 0.00000 -0.00824 34 5YY 0.00595 -0.00976 0.00123 0.00000 -0.00824 35 5ZZ -0.00583 0.02774 -0.00414 0.00000 -0.00325 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00093 -0.00324 0.00002 -0.02740 0.00307 38 5YZ 0.00230 0.00459 0.00156 0.00000 -0.00022 6 7 8 9 10 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Cl 1S 0.04239 0.01582 0.02371 -0.33769 -0.19886 2 2S -0.11392 -0.00134 -0.04698 0.17829 0.56116 3 2PX 0.51214 -0.08756 0.24969 0.01943 0.10851 4 2PY 0.01902 -0.12158 -0.24381 0.47384 -0.41068 5 2PZ 0.27628 -0.02776 -0.10326 -0.22251 -0.32397 6 3S -0.00209 0.00742 0.04089 -0.19501 -0.18071 7 3PX 0.11924 0.48753 -0.34316 -0.00349 0.03580 8 3PY -0.14591 0.30462 0.38332 -0.31727 0.07005 9 3PZ -0.04383 -0.00464 0.00753 -0.03980 -0.03316 10 4S -0.00244 0.00438 0.02007 -0.09105 -0.10410 11 4PX 0.03774 0.26085 -0.19289 -0.00243 0.01472 12 4PY -0.07239 0.14897 0.18961 -0.18486 0.04914 13 4PZ -0.01921 -0.00368 0.00303 -0.00985 0.00396 14 5XX 0.00002 0.00029 0.00031 -0.00066 -0.00598 15 5YY 0.00002 0.00029 0.00031 -0.00066 -0.00598 16 5ZZ 0.00870 -0.00112 -0.00123 -0.00213 -0.00172 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.01901 0.00183 -0.00829 -0.00020 -0.00236 19 5YZ 0.00676 -0.01932 -0.02405 -0.00875 0.00350 20 2 Cl 1S -0.01184 0.01050 0.01287 0.31828 0.23258 21 2S 0.01393 0.09115 0.06106 -0.12630 -0.48652 22 2PX 0.32944 0.43734 -0.22387 -0.01540 0.01211 23 2PY -0.02884 -0.06808 -0.16120 -0.45143 0.37980 24 2PZ -0.14815 -0.03282 0.00425 -0.29112 -0.24401 25 3S 0.01827 -0.07282 -0.05089 0.00990 0.23137 26 3PX 0.39380 -0.27430 0.35890 0.00594 0.03773 27 3PY -0.08506 0.29464 0.36201 0.35152 -0.10759 28 3PZ 0.04686 0.01156 -0.00049 -0.00047 -0.03485 29 4S -0.00081 -0.03276 -0.02242 0.01733 0.12060 30 4PX 0.19129 -0.16566 0.19992 0.00353 0.01811 31 4PY -0.03818 0.14226 0.17603 0.20083 -0.06652 32 4PZ 0.01721 0.00510 -0.00109 0.01342 -0.00034 33 5XX -0.00242 0.00047 0.00046 0.00477 0.00373 34 5YY -0.00242 0.00047 0.00046 0.00477 0.00373 35 5ZZ 0.00666 -0.00038 -0.00050 -0.00010 0.00189 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01291 0.01510 -0.00731 -0.00004 0.00222 38 5YZ -0.00812 0.01959 0.02459 -0.00658 0.00112 11 12 13 14 15 Eigenvalues -- 1.00000 1.00000 1.00000 1.00000 1.00000 1 1 Cl 1S 0.01155 0.15827 0.38241 0.56358 -0.32072 2 2S 0.03154 0.23352 0.15782 0.28509 0.19175 3 2PX 0.62820 0.01189 -0.00966 -0.01918 -0.03846 4 2PY -0.00009 0.31556 0.12134 0.03605 -0.00350 5 2PZ 0.04123 -0.02287 -0.15686 -0.00202 0.10447 6 3S 0.05255 -0.05370 0.25314 0.04748 0.46753 7 3PX 0.14622 -0.00575 -0.00152 -0.00950 -0.01421 8 3PY -0.00889 0.37892 -0.17317 -0.15969 -0.00272 9 3PZ 0.00120 -0.05082 0.02728 -0.02742 -0.10530 10 4S 0.02038 -0.03535 0.10288 0.00559 0.16132 11 4PX 0.06414 -0.00366 -0.00105 -0.00465 -0.00717 12 4PY -0.00493 0.19756 -0.09631 -0.08708 0.00077 13 4PZ -0.00146 -0.01556 0.00720 -0.00037 -0.04022 14 5XX -0.00138 -0.00205 -0.00318 -0.00326 -0.01874 15 5YY -0.00138 -0.00205 -0.00318 -0.00326 -0.01874 16 5ZZ -0.00109 0.00428 -0.00613 0.00933 0.00544 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00246 -0.00049 -0.00068 -0.00012 -0.00083 19 5YZ -0.00024 0.00703 -0.00296 -0.00276 0.00277 20 2 Cl 1S 0.00379 0.09286 -0.46010 0.23869 0.47646 21 2S 0.03101 -0.05053 -0.24118 0.35914 0.00761 22 2PX -0.62561 0.00228 0.03602 0.01653 0.06074 23 2PY -0.05930 -0.30531 -0.09983 -0.03561 0.06677 24 2PZ 0.06387 -0.28600 -0.18501 0.07404 0.10340 25 3S -0.04843 0.01284 -0.28054 0.25678 -0.31877 26 3PX -0.14464 0.01439 0.01758 0.00788 0.02779 27 3PY 0.00842 -0.35950 0.15298 0.14294 -0.06123 28 3PZ 0.01217 0.03258 0.01458 0.01000 0.18721 29 4S -0.02217 0.00553 -0.10917 0.08532 -0.14947 30 4PX -0.06344 0.00752 0.00822 0.00393 0.01324 31 4PY 0.00591 -0.18846 0.08620 0.07904 -0.03272 32 4PZ 0.00168 0.01880 0.00473 -0.00334 0.04885 33 5XX 0.00026 0.00007 0.00495 -0.01023 0.00290 34 5YY 0.00026 0.00007 0.00495 -0.01023 0.00290 35 5ZZ 0.00153 0.00472 0.00453 0.00127 0.03268 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00256 0.00005 0.00032 -0.00022 0.00002 38 5YZ -0.00019 0.00827 -0.00429 -0.00384 -0.00144 16 17 18 19 20 Eigenvalues -- 1.00000 1.00000 0.00000 0.00000 0.00000 1 1 Cl 1S -0.00646 -0.53624 0.04903 -0.01105 0.07908 2 2S 0.04987 0.59838 -0.24088 0.02745 -0.25529 3 2PX -0.01124 -0.00020 0.05407 0.05942 -0.06229 4 2PY -0.06753 0.00032 -0.18815 0.06062 0.04917 5 2PZ 0.09106 0.11750 -0.04869 0.10423 0.11017 6 3S 0.12773 -0.03116 1.64942 -0.06087 2.23735 7 3PX -0.00166 -0.01917 -0.21405 -0.24147 0.25224 8 3PY 0.00287 0.00122 0.72383 -0.22944 -0.20487 9 3PZ 0.48747 0.01975 0.17941 -0.42532 -0.47618 10 4S 0.10864 -0.03472 0.03143 -0.34224 -0.90970 11 4PX -0.00057 -0.01040 0.22792 0.34235 -0.35863 12 4PY 0.00311 0.00056 -0.71496 0.21862 0.31159 13 4PZ 0.15759 0.00071 -0.09329 1.05039 0.73753 14 5XX 0.01221 -0.00948 -0.81165 -0.18429 -0.65383 15 5YY 0.01221 -0.00948 -0.86596 -0.03397 -0.55815 16 5ZZ -0.05911 -0.01738 -0.64158 -0.05814 -0.76325 17 5XY 0.00000 0.00000 -0.00022 -0.01823 -0.00559 18 5XZ 0.00006 -0.00040 -0.31230 -0.14506 0.09795 19 5YZ 0.00018 -0.00010 0.01494 0.27571 -0.15751 20 2 Cl 1S 0.25262 -0.57736 -0.02711 -0.05001 -0.09326 21 2S -0.03557 0.62729 0.11060 0.20170 0.42458 22 2PX 0.00768 -0.00023 0.05763 -0.06047 0.07197 23 2PY -0.04514 -0.00080 -0.14145 0.02858 -0.05908 24 2PZ -0.02088 -0.11205 0.03184 0.13262 -0.05893 25 3S -0.07903 -0.02327 -0.82878 -1.70312 -3.06439 26 3PX -0.00051 0.01891 -0.21032 0.24553 -0.28913 27 3PY -0.00727 0.00162 0.53547 -0.11518 0.23966 28 3PZ -0.46587 -0.02005 -0.15510 -0.55692 0.25332 29 4S 0.02902 -0.03319 0.07351 0.66366 0.41025 30 4PX -0.00040 0.01028 0.15817 -0.34618 0.39252 31 4PY -0.00294 0.00081 -0.45352 0.11327 -0.33400 32 4PZ -0.15538 -0.00095 0.21249 1.20144 0.02096 33 5XX 0.01873 -0.01029 0.23798 0.87366 1.42806 34 5YY 0.01873 -0.01029 0.29198 0.72116 1.32903 35 5ZZ -0.05114 -0.01817 0.42357 0.51045 1.28925 36 5XY 0.00000 0.00000 0.00022 0.01812 0.00555 37 5XZ -0.00007 -0.00042 -0.24920 -0.14432 0.10010 38 5YZ 0.00006 0.00009 0.05487 0.14375 -0.25485 21 22 23 24 25 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 Cl 1S 0.04605 0.03698 0.01626 -0.00904 -0.01084 2 2S -0.23878 -0.17952 0.01981 0.04407 0.06787 3 2PX -0.04080 0.01634 -0.00250 -0.02060 0.00322 4 2PY 0.09420 -0.08095 -0.01743 0.04176 -0.00571 5 2PZ -0.07899 -0.03243 0.02448 0.07144 0.01334 6 3S 1.55293 1.23048 0.12308 -0.50237 -0.18056 7 3PX 0.16471 -0.06446 0.01000 0.08450 -0.01306 8 3PY -0.35391 0.30608 0.07048 -0.16370 0.02443 9 3PZ 0.29081 0.12252 -0.02144 -0.21324 -0.10735 10 4S 0.32754 0.00965 -0.86897 0.16531 -0.41487 11 4PX -0.23210 0.14936 -0.01364 -0.12044 0.01840 12 4PY 0.35716 -0.29168 -0.09857 0.23899 -0.06041 13 4PZ -0.40622 -0.06954 -0.08043 -0.18613 0.63391 14 5XX -0.68798 -0.59474 0.31831 0.37622 -0.05765 15 5YY -0.85374 -0.63215 0.32166 -0.33722 -0.25632 16 5ZZ -0.72334 -0.48169 0.10069 0.76614 0.56665 17 5XY 0.23047 -0.00012 0.57302 -0.19758 0.51163 18 5XZ 0.05230 0.60220 -0.00105 0.08942 -0.00679 19 5YZ 0.51175 0.17180 0.05569 -0.03694 -0.19181 20 2 Cl 1S -0.02587 -0.01645 0.00734 0.02858 -0.03362 21 2S 0.11500 0.06551 0.00354 -0.06045 0.01051 22 2PX 0.04655 -0.15249 0.00281 0.01658 -0.00328 23 2PY -0.01264 -0.04929 0.01695 -0.09215 0.05200 24 2PZ -0.03367 0.02550 0.15044 0.07694 -0.04989 25 3S -0.74872 -0.49871 0.03735 0.84446 -0.60755 26 3PX -0.18668 0.57707 -0.01114 -0.06926 0.01327 27 3PY 0.04089 0.18010 -0.06936 0.36407 -0.19722 28 3PZ 0.11208 -0.11969 -0.52752 -0.21405 0.17186 29 4S -0.16158 0.05325 -0.20077 -0.67315 1.39134 30 4PX 0.25254 -0.60080 0.01463 0.10667 -0.01859 31 4PY -0.06225 -0.12286 0.09980 -0.44998 0.20780 32 4PZ -0.28923 0.15578 0.52503 -0.17870 0.18820 33 5XX 0.05824 0.13424 0.01323 -0.34559 -0.23990 34 5YY 0.22471 0.17123 0.09264 0.34875 -0.10391 35 5ZZ 0.60741 0.25258 0.23837 -0.55792 -0.15097 36 5XY -0.22921 0.00012 0.47954 0.10104 0.03854 37 5XZ 0.05101 0.37705 -0.00035 0.08627 -0.00683 38 5YZ 0.45719 -0.17752 0.03309 0.21945 -0.06821 26 27 28 29 30 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 Cl 1S 0.00434 0.00428 -0.06469 0.04837 -0.00096 2 2S 0.07055 -0.06688 0.32788 -0.22161 -0.08420 3 2PX 0.00410 -0.02404 0.01263 0.10571 0.02747 4 2PY 0.02229 -0.06059 0.04017 0.06027 0.01662 5 2PZ -0.11564 0.09144 0.00868 0.01395 0.17838 6 3S -0.03824 0.23398 -2.05006 1.55878 -0.02583 7 3PX -0.01680 0.09795 -0.05295 -0.42791 -0.11186 8 3PY -0.08528 0.23632 -0.18432 -0.23672 -0.06723 9 3PZ 0.39600 -0.35210 -0.07747 -0.10757 -0.49795 10 4S -0.98396 0.50589 -0.31363 0.15118 1.07089 11 4PX 0.02449 -0.13989 0.07476 0.60394 0.15876 12 4PY 0.07787 -0.25615 0.36489 0.27315 0.08070 13 4PZ 0.03270 0.24174 0.33623 0.11869 -0.50450 14 5XX 0.60706 0.29418 0.96231 -0.33172 -0.04260 15 5YY -0.24589 -0.44348 0.92996 -0.84068 -0.44225 16 5ZZ 0.43231 -0.55049 0.99597 -0.85778 -0.10799 17 5XY -0.12480 0.33628 0.10766 0.13264 -0.14445 18 5XZ -0.01433 0.06681 -0.11788 -0.18884 -0.07828 19 5YZ -0.12326 0.13732 0.45376 -0.28752 0.06663 20 2 Cl 1S -0.01080 0.05207 0.02892 0.02948 -0.05138 21 2S 0.03705 -0.20357 -0.13460 -0.05767 0.21890 22 2PX -0.00447 0.02474 -0.00068 -0.11394 -0.02676 23 2PY 0.02843 -0.02775 -0.12498 0.01089 0.00596 24 2PZ 0.04144 -0.07306 -0.03040 -0.07911 0.12761 25 3S -0.47841 1.53548 0.85818 0.63955 -1.14539 26 3PX 0.01825 -0.10068 0.00749 0.45937 0.10920 27 3PY -0.10511 0.09879 0.47672 -0.02829 -0.02395 28 3PZ -0.22088 0.27824 0.11689 0.29438 -0.28411 29 4S 0.26860 -0.26333 0.18516 -0.58219 -0.25954 30 4PX -0.02589 0.14256 -0.03319 -0.63315 -0.15648 31 4PY 0.08792 -0.04709 -0.53503 -0.04924 0.01954 32 4PZ 0.66099 -0.30796 0.09428 -0.29814 -0.81983 33 5XX 0.59423 -0.07374 -0.46853 -0.41220 0.51381 34 5YY -0.39194 -0.62735 -0.45196 0.08670 0.07114 35 5ZZ 0.42203 -0.98162 -0.15994 0.21679 0.48856 36 5XY -0.18931 -0.09539 -0.09173 -0.11172 0.20036 37 5XZ -0.01370 0.06533 -0.11319 -0.18765 -0.07649 38 5YZ -0.02095 0.07120 -0.54578 -0.07665 -0.09210 31 32 33 34 35 Eigenvalues -- 0.00000 0.00000 0.00000 0.00000 0.00000 1 1 Cl 1S 0.04353 -0.00023 0.05421 0.00595 -0.05720 2 2S -0.13551 0.00121 -0.34856 -0.02892 0.12139 3 2PX -0.00015 -0.13264 -0.02930 -0.19454 -0.04842 4 2PY -0.01715 -0.00877 0.10839 -0.02304 -0.06601 5 2PZ 0.12354 0.00083 -0.04095 -0.00427 0.02247 6 3S 1.04495 -0.00778 1.96210 0.19840 -1.53679 7 3PX 0.00024 0.48675 0.11824 0.75311 0.19600 8 3PY 0.06545 0.03467 -0.43535 0.08877 0.25960 9 3PZ -0.33802 -0.00399 0.19545 0.01473 -0.08865 10 4S -0.64998 0.00166 0.84608 0.00562 1.58278 11 4PX -0.00034 -0.41882 -0.16773 -0.75427 -0.27834 12 4PY -0.08129 -0.03594 0.57693 -0.08807 -0.34405 13 4PZ 0.09050 0.00398 -0.42848 -0.00553 -0.49777 14 5XX -0.38646 0.00345 -1.43773 -0.09724 0.11790 15 5YY -0.12299 0.00353 -1.07788 -0.10364 0.12653 16 5ZZ -0.21207 0.00464 -0.90217 -0.07497 0.61749 17 5XY 0.13038 0.00000 0.10307 -0.00002 0.14775 18 5XZ -0.01981 0.36280 0.02576 -0.52925 0.07608 19 5YZ -0.05000 -0.03207 -0.24577 -0.00272 -0.05353 20 2 Cl 1S 0.02337 0.00002 0.07449 -0.00256 -0.00912 21 2S -0.13738 0.00077 -0.29411 0.01143 0.22451 22 2PX 0.00274 -0.06774 0.03608 -0.14467 0.05572 23 2PY 0.02319 -0.00871 -0.06554 -0.01750 0.07827 24 2PZ 0.18314 -0.00139 0.06819 0.00217 0.01748 25 3S 0.89528 -0.00191 2.30745 -0.08131 -0.64818 26 3PX -0.01008 0.24186 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-0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78646 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23184 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78646 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23184 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962885 0.037115 2 Cl 0.037115 16.962885 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 APT charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 180.8676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3574 YY= -25.3574 ZZ= -22.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7030 YYYY= -27.7030 ZZZZ= -155.9925 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4774 YYZZ= -35.4774 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490668721473D+01 E-N=-2.336809556201D+03 KE= 9.176461579902D+02 Symmetry AG KE= 3.690119762188D+02 Symmetry B1G KE= 2.576166046405D-35 Symmetry B2G KE= 4.631633632616D+01 Symmetry B3G KE= 4.631633632617D+01 Symmetry AU KE= 7.059681023615D-35 Symmetry B1U KE= 3.649882787182D+02 Symmetry B2U KE= 4.550661520045D+01 Symmetry B3U KE= 4.550661520045D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602974 136.907351 2 (SGG)--O -101.602974 136.907294 3 (SGU)--O -9.518290 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285913 20.531998 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270452 20.556187 8 (PIG)--O -7.270452 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933152 2.935084 12 (SGU)--O -0.777454 3.505458 13 (SGG)--O -0.473933 2.569129 14 (PIU)--O -0.406957 2.193586 15 (PIU)--O -0.406957 2.193586 16 (PIG)--O -0.313599 2.601981 17 (PIG)--O -0.313599 2.601981 18 (SGU)--V -0.142031 3.042243 19 (SGG)--V 0.317491 2.231881 20 (SGU)--V 0.367678 2.675492 21 (PIU)--V 0.405535 2.777343 22 (PIU)--V 0.405535 2.777343 23 (SGG)--V 0.408307 2.078949 24 (PIG)--V 0.454964 2.583552 25 (PIG)--V 0.454964 2.583552 26 (SGU)--V 0.509062 2.275875 27 (PIU)--V 0.714113 2.496780 28 (PIU)--V 0.714113 2.496780 29 (SGG)--V 0.754488 3.133141 30 (DLTG)--V 0.817871 2.609296 31 (DLTG)--V 0.817873 2.609296 32 (DLTU)--V 0.842558 2.640823 33 (DLTU)--V 0.842560 2.640823 34 (PIG)--V 0.938287 2.784355 35 (PIG)--V 0.938287 2.784355 36 (SGU)--V 1.256312 3.069345 37 (SGG)--V 4.118256 15.014895 38 (SGU)--V 4.213795 14.943472 Total kinetic energy from orbitals= 9.176461579902D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.860 Approx polarizability: 13.737 0.000 13.737 0.000 0.000 58.359 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0081 -0.0081 -0.0081 9.7409 9.7409 520.4526 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 520.4526 Red. masses -- 34.9689 Frc consts -- 5.5808 IR Inten -- 0.0000 Atom AN X Y Z 1 17 0.00 0.00 0.71 2 17 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 69.93771 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 260.25908 260.25908 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.33280 Rotational constant (GHZ): 6.934402 Zero-point vibrational energy 3113.0 (Joules/Mol) 0.74402 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.81 (Kelvin) Zero-point correction= 0.001186 (Hartree/Particle) Thermal correction to Energy= 0.003756 Thermal correction to Enthalpy= 0.004700 Thermal correction to Gibbs Free Energy= -0.020663 Sum of electronic and zero-point Energies= -920.348693 Sum of electronic and thermal Energies= -920.346123 Sum of electronic and thermal Enthalpies= -920.345179 Sum of electronic and thermal Free Energies= -920.370541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.357 6.173 53.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.118 Vibrational 0.875 1.205 0.609 Vibration 1 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.319246D+10 9.504125 21.884057 Total V=0 0.112072D+11 10.049498 23.139825 Vib (Bot) 0.310013D+00 -0.508621 -1.171142 Vib (Bot) 1 0.310013D+00 -0.508621 -1.171142 Vib (V=0) 0.108831D+01 0.036752 0.084625 Vib (V=0) 1 0.108831D+01 0.036752 0.084625 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447944D+03 2.651224 6.104668 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000009646 2 17 0.000000000 0.000000000 -0.000009646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009646 RMS 0.000005569 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009646 RMS 0.000009646 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.17923 ITU= 0 Eigenvalues --- 0.17923 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.65D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85813 -0.00001 0.00000 -0.00005 -0.00005 3.85808 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-2.595979D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RB3LYP|6-31G(d,p)|Cl2|SYK2017|07-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|Cl,0.,0.,-1.0208181604|Cl,0.,0., 1.0208181604||Version=EM64W-G09RevD.01|State=1-SGG|HF=-920.3498789|RMS D=7.719e-010|RMSF=5.569e-006|ZeroPoint=0.0011857|Thermal=0.0037556|Dip ole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.|Polar=10.7025899,0.,10.7025899,0.,0.,33.8600602|PG=D*H [C*(Cl 1.Cl1)]|NImag=0||0.00006278,0.,0.00006278,0.,0.,0.17922776,-0.00006278 ,0.,0.,0.00006278,0.,-0.00006278,0.,0.,0.00006278,0.,0.,-0.17922776,0. ,0.,0.17922776||0.,0.,-0.00000965,0.,0.,0.00000965|||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 16:19:34 2018.