# Permission to use the information contained in this document (the # "Information") is granted without fee. The Information is a # proprietary product of Oxford Molecular, Ltd., and # all rights not specifically granted by this license shall remain # in Oxford Molecular, Ltd. # # THE INFORMATION IS MADE AVAILABLE "AS IS", AND ALL EXPRESS AND # IMPLIED WARRANTIES, INCLUDING THE IMPLIED WARRANTIES OF FITNESS # FOR A PARTICULAR PURPOSE, MERCHANTABILITY, AND FREEDOM FROM # VIOLATION OF THIRD PARTY INTELLECTUAL PROPERTY RIGHTS, ARE HEREBY # DISCLAIMED AND EXCLUDED BY Oxford Molecular, Ltd. Oxford Molecular, # Ltd. WILL NOT BE LIABLE IN ANY EVENT FOR ANY CONSEQUENTIAL, # SPECIAL, INCIDENTAL, OR INDIRECT DAMAGES ARISING OUT OF OR IN # CONNECTION WITH THE INFORMATION OR ITS USE BY ANY PERSON, OR ANY # FAILURE OR NEGLIGENCE ON THE PART OF Oxford Molecular, Ltd., EXCEPT # FOR THE GROSS NEGLIGENCE OR WILLFUL MISCONDUCT OF Oxford Molecular. # # DGauss Version 4.0 # # (C) Copyright 1996, 1997 Oxford Molecular, Ltd. # # # DFT Gaussian basis sets: # ----------------------- # # The DZVP, DZVP2 and TZVP orbital basis sets listed in this file are developed # specifically for DFT calculations. Their use is recommended as opposed to # using basis sets, such as Pople's 6-31G*, that are optimized for Hartree-Fock # calculations. To fit the charge density, the A1 basis set is recommended # for use with the DZVP orbital basis set, while the A2 set is recommended for # use with the DZVP2 or TZVP orbital basis sets. For references, see: # # (1) N. Godbout, D.R. Salahub, J. Andzelm and E. Wimmer, Can. J. Chem. 70, # 560 (1992); # (2) C. Sosa, J. Andzelm, B.C. Elkin, E. Wimmer, K.D. Dobbs and D.A. Dixon, # J. Phys. Chem. 96, 6630 (1992). # # # Availability of the # DZVP, etc. # Gaussian Basis Sets # # DZVP DZVP2 TZVP A1 A2 # ------------------------------------------- # H x x x x x # He x x x x # Li x x x # Be x x x # B x x x x # C x x x x x # N x x x x x # O x x x x x # F x x x x x # Ne x x x # Na x x # Mg x x # Al x x x x # Si x x x x # P x x x x # S x x x x # Cl x x x x # Ar x x x x # K x x # Ca x x # Sc x x x # Ti x x x # V x x x # Cr x x x # Mn x x x # Fe x x x # Co x x x # Ni x x x # Cu x x x # Zn x x x # Ga x x # Ge x x # As x x # Se x x # Br x x # Kr x x # Rb x x # Sr x x # Y x x # Zr x x # Nb x x # Mo x x # Tc x x # Ru x x # Rh x x # Pd x x # Ag x x # Cd x x # In x x # Sn x x # Sb x x # Te x x # I x x # Xe x x # ------------------------------------------------------------ # # # # Hartree-Fock Gaussian basis sets: # -------------------------------- # # Several standard basis sets for Hartree-Fock calculations are also listed # in this file. These were extracted from the EMSL Gaussian Basis Set Library # at the Pacific Northwest National Laboratory. For these orbital basis sets, # the P1 auxiliary basis set should be used to fit the charge density. # # The URL for the EMSL Gaussian Basis Set Library is: # # http://www.emsl.pnl.gov:2080/homepage.html # # STO-3G 3-21G(**) 6-31G(**) 6-311G(**) P1 # ------------------------------------------------------------ # H x x x x x # HE x x x x x # LI x x x x x # BE x x x x x # B x x x x x # C x x x x x # N x x x x x # O x x x x x # F x x x x x # NE x x x x x # NA x x x x x # MG x x x x x # AL x x x x x # SI x x x x x # P x x x x x # S x x x x x # CL x x x x x # AR x x x x x # ------------------------------------------------------------ # # # # DGauss 4.0 basis set format: # --------------------------- # # For DGauss 4.0, the following data format is used to list basis sets: # # # # atom basis [format] # # Nshells # # l Np [Nc] [scale=factor] # # a column one or more # of columns of # primitive contraction # exponents coefficients # # # # All fields in square brackets are optional. # # All data is listed in free format and read in a case-insensitive manner. # # The first line lists atom, basis and format labels. The atom label must be # an atomic symbol from the periodic table. The format label must be either # "DGauss3.0" or "DGauss4.0". The default format is "DGauss4.0". However, any # basis set previously formatted for DGauss 3.0 can be read by adding it to # this file and designating its format to be "DGauss3.0". # # The second line specifies the number of shells of contracted Gaussian-type # functions (GTF) in the basis set. # # The third line specifies the angular momentum, l, and the number of primitive # GTF, Np, in the first shell. The angular momentum can be specified with # either integers or the conventional symbols: # # l = 0, 1, 2, 3, 4, 5, 6, etc. # S, P, D, F, G, H, I # # In addition, the symbols "SP" and "SPD" can be used to specify shells that # share primitive exponents between functions of s and p angular momentum # and between functions of s, p and d angular momentum, respectively. # # In the case of general contractions, this line also specifies the number of # contractions, Nc, that will share the same set of primitive. # # This line can also specify a scale factor for the primitive exponents. If a # factor is listed, all of the exponents will be scaled by the square of this # factor (i.e., exponent = exponent * factor**2). # # Following the third line, the primitive exponents and contraction # coefficients of the first shell are listed in columns. The exponents are # listed in the first column followed by the coefficients. The number of # columns of coefficients varies with the type of shell. A single column of # coefficients should be listed for segmented contractions, while Nc columns # should be listed for general contractions. For "SP" or "SPD" shells, the # coefficients for the s-functions should be listed in the second column, # followed by those for the p-functions, etc. If the shell is comprised of # just one primitive, then no coefficients need be listed. # # Returning to the third line, this format is repeated for each subsequent # shell of the basis set. # # Comments lines begin with the symbol "#" and can placed anywhere but # immediately before or between rows of exponents and coefficients. # # Blank lines are simply skipped. # ################################################################################ # # # # DZVP # Atomic Orbital # Gaussian Basis Sets # # H DZVP DGauss4.0 2 shells S 4 50.99917800 0.00966048 7.48321810 0.07372886 1.77746760 0.29585808 0.51932952 0.71590532 S 1 0.15411000 He DZVP DGauss4.0 2 shells S 5 33.26196600 0.02086577 7.56165490 0.09705884 221.38803000 0.00274910 2.08559900 0.28072885 0.61433916 0.47422183 S 1 0.18292120 Li DZVP DGauss4.0 5 shells S 6 605.70539000 -0.00228702 90.86090700 -0.01745280 20.63127100 -0.08369702 5.73844620 -0.25974846 1.75152610 -0.47946131 0.54639013 -0.32330063 S 2 0.84272334 0.07486092 0.06744833 -0.65464898 S 1 0.02537332 P 1 0.07730000 D 1 0.12200000 Be DZVP DGauss4.0 5 shells S 6 1203.41410000 0.00205043 180.24571000 0.01570777 40.80005400 0.07683153 11.33653800 0.24802524 3.50348300 0.47984522 1.10912160 0.33714592 S 2 1.95934200 -0.07504554 0.16520127 0.58135568 S 1 0.05522077 P 1 0.16650000 D 1 0.27800000 B DZVP DGauss4.0 6 shells S 6 1915.16660000 -0.00203952 287.18311000 -0.01559658 65.15717600 -0.07624424 18.19582700 -0.24792436 5.70153790 -0.47908229 1.84383750 -0.33529529 S 2 3.49143040 0.07742236 0.30505599 -0.57412387 S 1 0.09648650 P 4 11.68741700 0.01508612 2.63077550 0.08881570 0.74422685 0.29036823 0.23047606 0.49944329 P 1 0.06993805 D 1 0.40000000 C DZVP DGauss4.0 6 shells S 6 2808.06450000 0.00201783 421.13828000 0.01543320 95.58661600 0.07558155 26.73900400 0.24782820 8.43282680 0.47937250 2.76058210 0.33383438 S 2 5.44700450 -0.07784077 0.47924220 0.56895599 S 1 0.14615653 P 4 18.13085200 0.01585473 4.09988320 0.09568277 1.18583700 0.30491191 0.36859740 0.49350165 P 1 0.10971999 D 1 0.60000000 N DZVP DGauss4.0 6 shells S 6 3845.41490000 0.00201861 577.53323000 0.01540776 131.31983000 0.07537140 36.82378100 0.24821224 11.67011500 0.47982741 3.85426040 0.33180123 S 2 7.82956110 -0.07766687 0.68773512 0.56545976 S 1 0.20403880 P 4 26.80984100 0.01546630 6.06815400 0.09643968 1.76762560 0.30836096 0.54667274 0.49115973 P 1 0.15872887 D 1 0.70000000 O DZVP DGauss4.0 6 shells S 6 5222.90220000 -0.00193637 782.53994000 -0.01485067 177.26743000 -0.07331870 49.51668800 -0.24511623 15.66644000 -0.48028470 5.17935990 -0.33594265 S 2 10.60144100 0.07880582 0.94231705 -0.56769520 S 1 0.27747457 P 4 33.42412600 0.01756033 7.62217140 0.10763003 2.23820930 0.32352555 0.68673001 0.48322291 P 1 0.19381352 D 1 0.80000000 F DZVP DGauss4.0 6 shells S 6 6384.71440000 -0.00203016 958.88652000 -0.01549810 218.19010000 -0.07577869 61.36473100 -0.25027235 19.60289600 -0.48010865 6.56488340 -0.32716138 S 2 13.81069400 0.07907067 1.22986650 -0.56812155 S 1 0.35847132 P 4 42.46991100 0.01831704 9.71388110 0.11245129 2.86403860 0.32977705 0.87460544 0.47997719 P 1 0.24250706 D 1 1.00000000 Ne DZVP DGauss4.0 6 shells S 6 7883.82610000 0.00203748 1184.40550000 0.01554681 269.67309000 0.07596377 75.94165200 0.25110270 24.32109500 0.48047649 8.18325590 0.32511421 S 2 17.44952400 -0.07900996 1.55163160 0.56762735 S 1 0.44769855 P 4 52.90380800 0.01879106 12.12336100 0.11576054 3.58592250 0.33426270 1.09216340 0.47780383 P 1 0.29944190 D 1 1.20000000 Na DZVP DGauss4.0 8 shells S 6 9911.99600000 0.00195046 1487.45550000 0.01491712 337.95385000 0.07341658 94.91394500 0.24569098 30.34149900 0.47956110 10.19083900 0.33372124 S 3 21.22964800 0.08230288 1.98041760 -0.56084799 0.61888241 -0.52243777 S 2 0.69917380 0.09209755 0.06182705 -0.67082518 S 1 0.02372741 P 4 73.08531500 0.01671763 16.86456300 0.10653949 5.05539130 0.32422173 1.59202070 0.48913626 P 1 0.47026897 P 1 0.06470000 D 1 0.11690000 Mg DZVP DGauss4.0 8 shells S 6 12436.67500000 -0.00183332 1862.22320000 -0.01408281 421.37452000 -0.07009562 117.69304000 -0.23877178 37.43145300 -0.47873770 12.50548900 -0.34477729 S 3 25.45140000 0.08521397 2.45287650 -0.56469158 0.80513336 -0.51572746 S 2 1.08200760 -0.11133336 0.10833402 0.64814522 S 1 0.03990735 P 4 92.46322200 0.01627157 21.50176900 0.10456299 6.53744230 0.32243282 2.11808080 0.49403987 P 1 0.65831475 P 1 0.10610000 D 1 0.18700000 Al DZVP DGauss4.0 8 shells S 6 14724.45100000 0.00181820 2205.46340000 0.01395805 499.30207000 0.06950092 139.59014000 0.23710615 44.49227700 0.47761042 14.90569100 0.34763394 S 3 30.07506500 -0.08788512 2.98383280 0.56773706 1.02098990 0.51050084 S 2 1.49277920 0.13414237 0.16922909 -0.66567577 S 1 0.06174491 P 5 127.91613000 0.01330242 29.77677800 0.08967096 9.09173840 0.29813081 3.00098650 0.49626277 0.96955844 0.33014499 P 2 0.37560009 0.20509818 0.12509894 0.55181017 P 1 0.04173981 D 1 0.30000000 Si DZVP DGauss4.0 8 shells S 6 17268.57700000 -0.00179739 2586.65090000 -0.01379704 585.63641000 -0.06878072 163.77364000 -0.23525082 52.26702800 -0.47661939 17.54168100 -0.35077258 S 3 35.12413900 0.09021370 3.56542270 -0.57225484 1.25914740 -0.50455370 S 2 1.94701440 -0.15083523 0.23675727 0.67455938 S 1 0.08589664 P 5 159.68174000 -0.01239320 37.25817200 -0.08508004 11.43825300 -0.29055128 3.82783360 -0.49855881 1.26790030 -0.33256239 P 2 0.53440948 -0.22643694 0.18290312 -0.55530346 P 1 0.06178726 D 1 0.45000000 P DZVP DGauss4.0 8 shells S 6 20024.93600000 -0.00177872 2999.44100000 -0.01365406 679.08680000 -0.06814415 189.94389000 -0.23361371 60.68347700 -0.47574011 20.39822500 -0.35354700 S 3 40.59416300 -0.09224272 4.19721960 0.57746769 1.51929550 0.49837731 S 2 2.44585870 0.16316950 0.31161584 -0.67871742 S 1 0.11201013 P 5 195.39937000 -0.01162982 45.66674900 -0.08114132 14.07306700 -0.28377064 4.75724270 -0.50040741 1.60350650 -0.33577576 P 2 0.70394318 -0.24716972 0.24511446 -0.55520247 P 1 0.08313240 D 1 0.55000000 S DZVP DGauss4.0 8 shells S 6 23050.06700000 -0.00175665 3451.86630000 -0.01348938 781.27867000 -0.06743249 218.47653000 -0.23186041 69.83263200 -0.47494165 23.49479800 -0.35649923 S 3 46.48237700 -0.09404217 4.88074880 0.58288815 1.80147580 0.49232621 S 2 2.97780390 0.17315531 0.39425100 -0.68543633 S 1 0.14170276 P 5 231.33126000 0.01127891 54.14616400 0.07942569 16.75761800 0.28087994 5.71931970 0.50201898 1.95603510 0.33441462 P 2 0.89559123 0.26468112 0.30942270 0.54961272 P 1 0.10211569 D 1 0.65000000 Cl DZVP DGauss4.0 8 shells S 6 26351.45800000 0.00173243 3945.05670000 0.01331094 892.43835000 0.06667483 249.41743000 0.23005057 79.72157200 0.47423069 26.83114500 0.35952399 S 3 52.78530100 -0.09562959 5.61564290 0.58808403 2.10590760 0.48669823 S 2 3.55861490 0.18068912 0.48479807 -0.68848287 S 1 0.17333098 P 5 271.07821000 -0.01092567 63.54720800 -0.07759091 19.73710900 -0.27751585 6.78899370 -0.50319331 2.34803030 -0.33484259 P 2 1.10668640 -0.27653812 0.38296804 -0.54667677 P 1 0.12511330 D 1 0.75000000 Ar DZVP DGauss4.0 8 shells S 6 29505.77400000 -0.00173750 4419.21620000 -0.01333809 1000.57700000 -0.06672491 280.03798000 -0.22988867 89.71208200 -0.47357444 30.27987800 -0.35991597 S 3 59.51440600 0.09702574 6.39977790 -0.59339868 2.43147090 -0.48108045 S 2 4.18753570 -0.18640004 0.58325618 0.68956894 S 1 0.20710806 P 5 313.02176000 0.01067530 73.48723100 0.07630953 22.89798800 0.27512704 7.93221480 0.50407192 2.77026960 0.33462710 P 2 1.33189530 0.28770004 0.46186147 0.54475270 P 1 0.15021942 D 1 0.85000000 K DZVP DGauss4.0 10 shells S 6 33078.64800000 0.00172668 4954.90240000 0.01325142 1122.13080000 0.06631423 314.20807000 0.22867243 100.77629000 0.47266980 34.06134800 0.36214165 S 3 66.60293100 -0.09845066 7.26445630 0.59416193 2.80367870 0.47991392 S 3 4.83243900 0.19727087 0.70581885 -0.69564730 0.26975199 -0.42287812 S 2 0.35335352 -0.12467830 0.04209163 0.73836333 S 1 0.01744848 P 5 367.51146000 -0.01003332 86.26085800 -0.07273484 26.89796800 -0.26790433 9.35412480 -0.50383667 3.29205810 -0.34262241 P 2 1.62091890 -0.29527218 0.58724934 -0.55635660 P 1 0.20469413 P 1 0.04080000 D 1 0.07410000 Ca DZVP DGauss4.0 11 shells S 6 36930.00900000 0.00171282 5531.70970000 0.01314486 1252.74140000 0.06583591 350.81485000 0.22736058 112.59658000 0.47184691 38.08879300 0.36449950 S 3 74.11647000 -0.09974357 8.18437380 0.59521126 3.20036840 0.47859932 S 3 5.52832780 0.20718525 0.83789520 -0.71058044 0.33303329 -0.41099171 S 2 0.50885978 -0.15455107 0.06602438 0.72416432 S 1 0.02685895 P 5 421.34592000 -0.00968653 98.97598900 -0.07075994 30.92869800 -0.26365926 10.81166100 -0.50336508 3.83798000 -0.34663083 P 2 1.92760190 -0.30269803 0.72568230 -0.55916276 P 1 0.26598628 P 1 0.05810000 D 4 7.20311461 0.05694776 1.89880742 0.19125184 0.59249736 0.29123018 0.18403881 0.29468694 D 1 0.05570443 Sc DZVP DGauss4.0 10 shells S 6 40355.90900000 0.00173331 6050.51540000 0.01327886 1372.47650000 0.06630408 385.24704000 0.22810442 124.03194000 0.47136569 42.11942300 0.36337636 S 3 82.15869800 -0.10081755 9.13498380 0.60057601 3.60008560 0.47318604 S 3 6.31097380 0.20966180 0.96549478 -0.70888477 0.37893515 -0.41495890 S 2 0.53398656 -0.15187664 0.07369860 0.70297406 S 1 0.02872046 P 5 483.11966000 0.00927161 113.24773000 0.06863495 35.35725400 0.25997164 12.37920400 0.50433572 4.41037250 0.34958900 P 3 2.22423780 0.31023152 0.83389916 0.55513982 0.30345079 0.26173534 P 1 0.07650000 D 4 10.66290300 0.06447518 2.71962190 0.26369057 0.76770852 0.47189547 0.18863365 0.54521499 D 1 0.03600000 Ti DZVP DGauss4.0 10 shells S 6 44446.89600000 -0.00172760 6664.41460000 -0.01323294 1511.98650000 -0.06608372 424.55078000 -0.22746908 136.80023000 -0.47087553 46.51453500 -0.36449013 S 3 90.60494200 -0.10181263 10.14685800 0.60429921 4.02771640 0.46944503 S 3 7.12703760 -0.21271456 1.10314030 0.71041177 0.43244951 0.41533071 S 2 0.61557515 -0.15265739 0.08585807 0.66103502 S 1 0.03310329 P 5 537.66903000 0.00920800 126.36414000 0.06818675 39.57137900 0.25913240 13.92175000 0.50463902 4.99168060 0.34877872 P 3 2.54789080 0.31521968 0.95979351 0.55340101 0.35020635 0.25775434 P 1 0.08550000 D 4 13.52001600 -0.06241371 3.50745230 -0.26480159 1.02209480 -0.47976999 0.26278615 -0.52405575 D 1 0.05100000 V DZVP DGauss4.0 10 shells S 6 49145.25800000 -0.00170486 7366.10090000 -0.01306855 1669.95980000 -0.06540437 468.43959000 -0.22592856 150.82100000 -0.47044029 51.25277600 -0.36702733 S 3 99.48018000 -0.10271694 11.21326400 0.60769802 4.47782520 0.46607312 S 3 7.99133500 -0.21478088 1.24681580 0.71090444 0.48739336 0.41627090 S 2 0.69088903 -0.14902598 0.09698655 0.63308966 S 1 0.03676398 P 5 595.12707000 -0.00915891 140.00397000 -0.06796566 43.94137700 -0.25889917 15.52695200 -0.50501160 5.59921580 -0.34734433 P 3 2.88927230 -0.31914860 1.09088840 -0.55183655 0.39812973 -0.25524257 P 1 0.09510000 D 4 16.22047300 -0.06163865 4.25474240 -0.26686077 1.26177140 -0.48444431 0.33151450 -0.51113551 D 1 0.06400000 Cr DZVP DGauss4.0 10 shells S 6 52778.74500000 0.00173538 7918.30170000 0.01327752 1798.48710000 0.06619055 505.92005000 0.22738481 163.50058000 0.47007283 55.81763400 0.36476534 S 3 108.80412000 0.10351710 12.32738700 -0.61151690 4.94622950 -0.46230659 S 3 8.90204460 0.21619006 1.39669760 -0.71092027 0.54401415 -0.41735879 S 2 0.77736615 0.14687214 0.10703581 -0.61484955 S 1 0.03990767 P 5 661.71204000 -0.00898941 155.31302000 -0.06727679 48.74308000 -0.25797560 17.26608300 -0.50557997 6.25076520 -0.34714143 P 3 3.25048650 -0.32202079 1.22840880 -0.55047775 0.44784370 -0.25390239 P 1 0.10510000 D 4 18.83297300 -0.06170396 4.97912030 -0.27010797 1.49186960 -0.48809885 0.39585125 -0.50111055 D 1 0.07500000 Mn DZVP DGauss4.0 10 shells S 6 58745.69200000 0.00168349 8803.03930000 0.01291031 1994.93300000 0.06472259 559.35363000 0.22426573 180.12270000 0.46969494 61.26213400 0.36980486 S 3 118.52803000 0.10427704 13.50494600 -0.61400012 5.44318340 -0.45989715 S 3 9.85695530 0.21755469 1.55521630 -0.71088593 0.60461780 -0.41837028 S 2 0.86296550 0.14376106 0.11671877 -0.60090083 S 1 0.04285910 P 5 740.92768000 -0.00864199 173.91313000 -0.06522488 54.51849100 -0.25404174 19.30041400 -0.50615193 6.98930980 -0.35142320 P 3 3.63261960 -0.32483587 1.37382970 -0.54964146 0.50142895 -0.25172730 P 1 0.11290000 D 4 21.25795800 0.06302754 5.65799460 0.27540605 1.70294550 0.49168449 0.45188689 0.49148305 D 1 0.08200000 Fe DZVP DGauss4.0 10 shells S 6 61430.22700000 0.00175588 9222.17600000 0.01341692 2097.59690000 0.06669545 591.49040000 0.22820507 191.86062000 0.46944994 65.82632800 0.36355687 S 3 128.74074000 -0.10491683 14.71813300 0.61796194 5.95075430 0.45600933 S 3 10.85987900 0.21849165 1.71944710 -0.71133102 0.66645315 -0.41869468 S 2 0.97547614 -0.14410538 0.12311432 0.59581339 S 1 0.04487950 P 5 780.62030000 -0.00912168 184.00622000 -0.06800399 58.08446700 -0.25976807 20.75979500 -0.50601385 7.59345150 -0.34190824 P 3 4.02791730 -0.32729618 1.52647000 -0.54814998 0.55737016 -0.25066287 P 1 0.12100000 D 4 23.92931600 -0.06349209 6.39990130 -0.27839134 1.93174170 -0.49381955 0.51152789 -0.48626945 D 1 0.09000000 Co DZVP DGauss4.0 10 shells S 6 67981.04200000 -0.00170238 10193.42800000 -0.01303862 2313.18140000 -0.06518800 650.07779000 -0.22502897 210.06015000 -0.46914571 71.77449800 -0.36865863 S 3 139.32221000 0.10555778 16.00278600 -0.62009544 6.49193530 -0.45397250 S 3 11.91039400 -0.21912727 1.89041050 0.71142009 0.73022776 0.41922483 S 2 1.05860200 0.13928931 0.13009048 -0.58643150 S 1 0.04685301 P 5 852.79139000 -0.00902657 201.06964000 -0.06750984 63.52134500 -0.25902515 22.74864900 -0.50639189 8.34277550 -0.34185211 P 3 4.44760870 -0.32895347 1.68587800 -0.54729942 0.61512086 -0.25001626 P 1 0.12660000 D 4 26.53246900 -0.06447590 7.12589450 -0.28236592 2.15476730 -0.49565362 0.56885998 -0.48065195 D 1 0.09700000 Ni DZVP DGauss4.0 10 shells S 6 72509.04200000 -0.00172075 10879.17600000 -0.01316375 2471.64600000 -0.06565671 695.82606000 -0.22590269 225.37504000 -0.46891569 77.24015800 -0.36728407 S 3 150.36412000 0.10612155 17.33109200 -0.62289972 7.04885550 -0.45126310 S 3 13.00639600 -0.21955898 2.06828210 0.71117415 0.79634338 0.41996867 S 2 1.14076120 0.13450418 0.13649558 -0.57911795 S 1 0.04864015 P 5 925.37823000 0.00898080 218.37918000 0.06725683 69.07589400 0.25871992 24.79418600 0.50670798 9.11772700 0.34125309 P 3 4.88655560 0.33026536 1.85205680 0.54657530 0.67489048 0.24968217 P 1 0.13510000 D 4 29.22965900 -0.06539529 7.87891450 -0.28601297 2.38611600 -0.49715644 0.62824374 -0.47563686 D 1 0.10400000 Cu DZVP DGauss4.0 10 shells S 6 80289.62000000 -0.00165622 12027.33800000 -0.01270925 2724.25750000 -0.06385176 763.56173000 -0.22211535 246.06459000 -0.46860492 83.86836300 -0.37337930 S 3 161.79726000 0.10667589 18.72537500 -0.62459431 7.63641650 -0.44967238 S 3 14.15082900 -0.21980770 2.25283040 0.71087602 0.86448861 0.42065715 S 2 1.22309630 0.13031688 0.14297710 -0.57086009 S 1 0.05046034 P 5 1002.97450000 0.00891431 236.62530000 0.06697043 74.89232100 0.25841474 26.93125200 0.50706202 9.92677590 0.34075115 P 3 5.34466480 0.33137451 2.02474800 0.54598708 0.73663308 0.24947671 P 1 0.14100000 D 4 31.81266700 -0.06688914 8.60587160 -0.29074008 2.60934110 -0.49841945 0.68521349 -0.46972514 D 1 0.11000000 Zn DZVP DGauss4.0 10 shells S 6 82904.22000000 -0.00173132 12444.23200000 -0.01323284 2829.85290000 -0.06589008 797.89288000 -0.22619884 259.06473000 -0.46839115 89.07951200 -0.36691557 S 3 173.68172000 -0.10716236 20.16649700 0.62649824 8.24708190 0.44782060 S 3 15.31658400 -0.22123747 2.45574930 0.70919114 0.95487774 0.42241465 S 2 1.41000340 -0.14046519 0.16934407 0.60127450 S 1 0.05922100 P 5 1085.17850000 0.00882603 256.18093000 0.06644549 81.14025300 0.25742462 29.22252000 0.50714550 10.79369500 0.34143564 P 3 5.84129040 0.33121254 2.22636600 0.54637606 0.82116401 0.24681443 P 1 0.16900000 D 4 38.09346700 -0.06069664 10.42375600 -0.27605004 3.25325210 -0.49826379 0.90975287 -0.46898980 D 1 0.17200000 Ga DZVP DGauss4.0 11 shells S 6 88374.04500000 0.00173581 13268.90500000 0.01326053 3018.79410000 0.06597594 851.78841000 0.22626583 276.87619000 0.46810109 95.34532400 0.36688218 S 3 185.96030000 -0.10764533 21.67074900 0.62772653 8.88938940 0.44663790 S 3 16.53362600 0.22265954 2.66660230 -0.70817740 1.05154140 -0.42338458 S 2 1.56254650 -0.15772527 0.20761147 0.63911785 S 1 0.07354389 P 5 1163.19550000 -0.00884074 274.89727000 -0.06650623 87.25598900 -0.25736021 31.53486400 -0.50652975 11.70061100 -0.34114499 P 3 6.38766730 -0.32781640 2.46670220 -0.54244222 0.93619401 -0.25055938 P 2 0.38127270 -0.21248639 0.12550959 -0.55175482 P 1 0.04107166 D 4 38.05827200 -0.07003584 10.36152200 -0.30525740 3.16035230 -0.51672604 0.84771945 -0.42780520 D 1 0.16200000 Ge DZVP DGauss4.0 11 shells S 6 100666.23000000 -0.00160058 15061.97300000 -0.01230941 3404.19460000 -0.06220617 951.21698000 -0.21834364 305.64810000 -0.46753751 103.88138000 -0.37971324 S 3 198.54803000 -0.10816694 23.26486500 0.62661300 9.58350040 0.44778998 S 3 17.78910200 -0.22474438 2.88957350 0.70960977 1.16092590 0.42198273 S 2 1.78408380 -0.17767657 0.25387404 0.66761280 S 1 0.09219809 P 5 1316.93060000 0.00804888 310.76532000 0.06160663 98.04171600 0.24688944 35.14999100 0.50664835 12.94924700 0.35571048 P 3 6.94761470 0.32776485 2.70378890 0.54289766 1.04848090 0.24668856 P 2 0.44171254 0.25576960 0.16060936 0.53783289 P 1 0.05740758 D 4 43.66375100 0.06646479 11.97921000 0.29829687 3.72278640 0.52032598 1.04237150 0.42028936 D 1 0.21800000 As DZVP DGauss4.0 11 shells S 6 107365.86000000 -0.00159572 16064.05300000 -0.01227220 3630.65180000 -0.06203620 1014.52830000 -0.21786565 326.07429000 -0.46721078 110.86519000 -0.38057830 S 3 211.62924000 -0.10860483 24.88731200 0.62711795 10.28619000 0.44730107 S 3 19.09051400 -0.22701131 3.12028380 0.71378232 1.27513510 0.41802476 S 2 2.02023070 -0.19448639 0.30320856 0.68715012 S 1 0.11132560 P 5 1416.24090000 0.00795613 334.27920000 0.06103729 105.52400000 0.24549262 37.88714000 0.50625538 13.98761200 0.35733748 P 3 7.52934580 -0.32758036 2.96102690 -0.54296514 1.17062320 -0.24337570 P 2 0.19623058 -0.54879515 0.52522095 -0.27959734 P 1 0.07047475 D 4 49.42882000 0.06367440 13.64811400 0.29272502 4.30529590 0.52334169 1.24664460 0.41420438 D 1 0.27300000 Se DZVP DGauss4.0 11 shells S 6 114288.76000000 -0.00159104 17099.74000000 -0.01223620 3864.67620000 -0.06187227 1079.95320000 -0.21740275 347.18530000 -0.46689167 118.08358000 -0.38142019 S 3 225.12776000 -0.10902018 26.56506800 0.62756293 11.01558300 0.44686605 S 3 20.43701600 -0.22942094 3.36049730 0.71970399 1.39405050 0.41254176 S 2 2.26452780 -0.20832194 0.35443571 0.70415153 S 1 0.13190644 P 5 1519.28300000 0.00786848 358.72461000 0.06048662 113.31008000 0.24410706 40.73758100 0.50586028 15.06974600 0.35897367 P 3 8.12948940 0.32820518 3.22743270 0.54386747 1.29509820 0.23880119 P 2 0.61261977 0.30877928 0.22722674 0.54470871 P 1 0.08062477 D 4 55.37210800 0.06143615 15.37296300 0.28821940 4.90922880 0.52597966 1.46024160 0.40904994 D 1 0.32100000 Br DZVP DGauss4.0 11 shells S 6 115354.10000000 0.00168938 17308.39000000 0.01292185 3932.85340000 0.06455661 1107.77230000 0.22287210 359.63336000 0.46683365 123.69988000 0.37268697 S 3 239.12180000 0.10936399 28.26812700 -0.62943771 11.75056600 -0.44498708 S 3 21.82996400 0.23187339 3.60882570 -0.72724571 1.51648650 -0.40558656 S 2 2.52093670 0.22026256 0.40934146 -0.71631213 S 1 0.15309526 P 5 1580.37390000 0.00817572 373.09755000 0.06255250 118.35233000 0.24847446 42.85895500 0.50541372 15.97787400 0.35234428 P 3 8.75332750 0.32835036 3.51603350 0.54379910 1.43073780 0.23578590 P 2 0.70915076 -0.32441623 0.26568349 -0.53954163 P 1 0.09439950 D 4 61.51441400 0.05957768 17.16198300 0.28437807 5.53847060 0.52818558 1.68481660 0.40477237 D 1 0.36200000 Kr DZVP DGauss4.0 11 shells S 6 121095.87000000 -0.00170621 18179.49900000 -0.01303719 4135.02440000 -0.06499149 1166.56060000 -0.22366779 379.52584000 -0.46658390 130.87605000 -0.37150060 S 3 253.48193000 0.10972648 30.04623200 -0.63018005 12.52578900 -0.44424484 S 3 23.26909800 -0.23436072 3.86788750 0.73518935 1.64368020 0.39837979 S 2 2.79045650 0.23057668 0.46764855 -0.72494652 S 1 0.17508989 P 5 1659.88440000 -0.00831948 392.52006000 -0.06339406 124.89496000 -0.25001951 45.42858900 -0.50492661 17.01620900 -0.34979567 P 3 9.39873930 -0.32901416 3.81506190 -0.54381782 1.57176670 -0.23245679 P 2 0.81017450 0.33733383 0.30647467 0.53529313 P 1 0.10935396 D 4 67.81939900 0.05807190 19.00354100 0.28127746 6.18903150 0.53010521 1.91929950 0.40085328 D 1 0.40200000 Rb DZVP DGauss4.0 13 shells S 6 131515.06000000 -0.00164993 19719.21700000 -0.01263719 4474.30400000 -0.06338424 1257.75080000 -0.22010846 139.81533000 -0.37747997 407.51700000 -0.46593215 S 3 267.84558000 0.11022853 32.00259900 -0.62605580 13.41194600 -0.44841621 S 3 24.68546100 -0.23786791 4.17669120 0.73124139 1.80933560 0.40378989 S 3 3.03795360 0.24708081 0.54666656 -0.72794531 0.22100436 -0.41950152 S 2 0.30079901 -0.14763915 0.03774793 0.76435708 S 1 0.01598400 P 5 1813.89280000 0.00791104 428.15812000 0.06090813 135.84109000 0.24442326 49.25288200 0.50442214 18.40875300 0.35775045 P 3 10.10238300 0.32762152 4.15214220 0.54185074 1.74137790 0.23299814 P 2 0.94123369 -0.34597006 0.37909037 -0.54081540 P 1 0.14350018 P 1 0.03580000 D 5 130.85515000 0.02027372 37.95294400 0.12666242 13.46733800 0.35776857 4.94247520 0.49204493 1.70833140 0.27985076 D 1 0.06000000 Sr DZVP DGauss4.0 14 shells S 6 139600.84000000 -0.00163783 20926.65900000 -0.01254988 4746.22760000 -0.06302377 1333.31110000 -0.21929393 431.68069000 -0.46579144 148.00238000 -0.37876578 S 3 283.06519000 -0.11056330 33.89344500 0.62673295 14.24983300 0.44769675 S 3 26.23897900 -0.24018346 4.45407780 0.74071444 1.94837340 0.39499938 S 3 3.31181170 -0.26237863 0.62127798 0.75298030 0.26072109 0.40203210 S 2 0.39263117 -0.17315449 0.05652421 0.74828075 S 1 0.02373957 P 5 1927.61250000 0.00785388 455.11466000 0.06056191 144.47812000 0.24348583 52.46280200 0.50396506 19.65178500 0.35888527 P 3 10.77580000 -0.33047704 4.46204210 -0.54191466 1.89430820 -0.22773868 P 2 1.05242250 0.37238697 0.44024904 0.53487950 P 1 0.17565030 P 1 0.04630000 D 5 143.12708000 0.01965120 41.62180400 0.12414182 14.83673500 0.35542701 5.49566550 0.49384185 1.93027760 0.27742543 D 3 0.91409507 -0.21602490 0.34593786 -0.27058493 0.12241883 -0.51606138 D 1 0.07800000 Y DZVP DGauss4.0 14 shells S 6 147196.99000000 0.00163637 22066.57400000 0.01253717 5005.38940000 0.06295515 1406.38600000 0.21906558 455.53662000 0.46550185 156.28319000 0.37925046 S 3 298.95115000 0.11080655 35.78158500 -0.62937996 15.07100000 -0.44499432 S 3 27.84173800 0.24233883 4.73244060 -0.75309832 2.08408200 -0.38329469 S 3 3.62851340 0.27254801 0.69598988 -0.76602649 0.29185788 -0.39521020 S 2 0.42479369 0.18473829 0.06432540 -0.76524647 S 1 0.02596903 P 5 2045.56140000 -0.00779634 483.06531000 -0.06019973 153.45325000 -0.24248552 55.79203500 -0.50361483 20.93487500 -0.36004743 P 3 11.44753100 -0.33522336 4.76026960 -0.54332779 2.03958490 -0.21950767 P 2 1.18152980 -0.38298970 0.49856174 -0.52926416 P 1 0.20057946 P 1 0.05350000 D 5 163.47263000 0.01747849 47.64534400 0.11390841 17.06563500 0.34044507 6.39887150 0.49576763 2.30072060 0.29384986 D 3 1.50229570 0.19480335 0.45494000 0.47826094 0.12656146 0.57108445 D 1 0.02850000 Zr DZVP DGauss4.0 14 shells S 6 154759.61000000 0.00163802 23203.44800000 0.01254619 5264.80420000 0.06297205 1479.97130000 0.21899162 479.71858000 0.46524233 164.71597000 0.37945770 S 3 314.93173000 0.11113466 37.80598700 -0.62929348 15.97023400 -0.44508230 S 3 29.46276600 0.24483394 5.03790260 -0.76072426 2.23582090 -0.37673394 S 3 3.94152210 -0.28196391 0.77735416 0.77376575 0.32766994 0.39367403 S 2 0.47665334 -0.18520305 0.07420467 0.74448719 S 1 0.02936769 P 5 2177.79450000 -0.00767915 514.19091000 -0.05947827 163.31121000 -0.24073036 59.39459000 -0.50320792 22.30765600 -0.36239511 P 3 12.17466600 -0.33741394 5.09742090 -0.54336429 2.20523200 -0.21533073 P 2 1.31250440 -0.39460158 0.55904420 -0.52429790 P 1 0.22701453 P 1 0.05960000 D 5 179.91428000 0.01655918 52.51868700 0.10970423 18.87025400 0.33469946 7.12777470 0.49743769 2.59548450 0.29760565 D 3 1.76629550 -0.20674698 0.55271310 -0.49562323 0.15940008 -0.53520374 D 1 0.03520000 Nb DZVP DGauss4.0 14 shells S 6 161518.44000000 0.00165192 24228.12500000 0.01264131 5502.18400000 0.06333132 1548.80330000 0.21964904 502.95061000 0.46501907 173.06900000 0.37849351 S 3 331.47133000 -0.11140846 39.85041400 0.63032241 16.87194700 0.44403671 S 3 31.14005100 0.24713791 5.34781170 -0.76999478 2.38611710 -0.36848208 S 3 4.27129240 -0.28955121 0.86010710 0.78093936 0.36298836 0.39166097 S 2 0.53373305 0.18680772 0.08284851 -0.72514562 S 1 0.03221345 P 5 2299.55780000 -0.00764976 543.12805000 -0.05928459 172.64752000 -0.24012407 62.88070000 -0.50286278 23.66290700 -0.36303494 P 3 12.91742300 -0.33996314 5.44252300 -0.54340973 2.37456510 -0.21094618 P 2 1.45169140 -0.40216289 0.62284850 -0.52021126 P 1 0.25425670 P 1 0.06490000 D 5 194.69324000 0.01611906 56.94875000 0.10768994 20.54099500 0.33177669 7.81935620 0.49793791 2.88433990 0.29792097 D 3 2.03303600 -0.21538579 0.65209329 -0.50627150 0.19238667 -0.51085218 D 1 0.04170000 Mo DZVP DGauss4.0 14 shells S 6 170343.94000000 -0.00164234 25548.85900000 -0.01257103 5800.48870000 -0.06303606 1632.07850000 -0.21893678 529.78964000 -0.46475199 182.22550000 -0.37972611 S 3 348.33319000 0.11170181 41.97860300 -0.63043445 17.81851700 -0.44392426 S 3 32.85854300 -0.24945020 5.67184380 0.77815758 2.54296260 0.36142869 S 3 4.61214840 0.29592072 0.94651162 -0.78503062 0.39941416 -0.39216298 S 2 0.58733550 -0.18498946 0.09093843 0.70542662 S 1 0.03475313 P 5 2428.04200000 0.00760409 573.59779000 0.05899758 182.42914000 0.23933602 66.51764700 0.50252543 25.07187400 0.36396966 P 3 13.67903000 -0.34271097 5.79586460 -0.54347498 2.54769630 -0.20650347 P 2 1.59626890 0.40849061 0.68782000 0.51685536 P 1 0.28147023 P 1 0.06970000 D 5 211.04075000 -0.01557090 61.82259100 -0.10513944 22.36574800 -0.32805757 8.56872670 -0.49873004 3.19400650 -0.29980074 D 3 2.30404010 -0.22243021 0.75354227 -0.51335614 0.22590200 -0.49278117 D 1 0.04820000 Tc DZVP DGauss4.0 14 shells S 6 179686.19000000 -0.00163021 26943.26300000 -0.01248390 6114.30290000 -0.06267659 1719.28350000 -0.21809349 557.74914000 -0.46449362 191.70466000 -0.38115959 S 3 365.60662000 0.11199611 44.18232100 -0.63013750 18.80250300 -0.44423138 S 3 34.62194100 -0.25167211 6.00807990 0.78536699 2.70512620 0.35534386 S 3 4.96301430 0.30124059 1.03565130 -0.78669859 0.43715541 -0.39442380 S 2 0.64301250 -0.17817231 0.09800661 0.67576943 S 1 0.03721641 P 5 2561.00520000 0.00759742 604.85698000 0.05821900 192.81618000 0.24019944 69.51824000 0.50846894 26.21057500 0.35773998 P 3 107.08955000 -0.02379324 12.23761300 0.49521798 4.49121180 0.58125427 P 2 1.84840300 -0.38179622 0.77112824 -0.54360581 P 1 0.31068709 P 1 0.07650000 D 5 228.83732000 -0.01496569 67.16576600 -0.10206897 24.37622000 -0.32311627 9.39361480 -0.49936459 3.53472280 -0.30381080 D 3 2.65249860 -0.22115623 0.89490988 -0.51069898 0.27688701 -0.48757962 D 1 0.06460000 Ru DZVP DGauss4.0 14 shells S 6 88363.70000000 -0.00162831 28246.15400000 -0.01246799 6410.45580000 -0.06259880 1802.76960000 -0.21784815 584.99810000 -0.46426623 201.14280000 -0.38163519 S 3 383.36292000 -0.11225130 46.40909900 0.63063007 19.79243600 0.44373509 S 3 36.43717600 -0.25381605 6.35162270 0.79359270 2.86751190 0.34823814 S 3 5.33114150 0.30560417 1.12727160 -0.78808340 0.47577665 -0.39627284 S 2 0.70971613 0.17436609 0.10185847 -0.66660107 S 1 0.03836272 P 5 2680.74990000 -0.00763188 633.20760000 -0.05848761 201.99995000 -0.24094528 72.96513700 -0.50838156 27.59114200 -0.35640229 P 3 112.37554000 0.02395375 12.97049400 -0.49591818 4.80004260 -0.57958460 P 2 2.00228240 0.39094786 0.83448037 0.53994331 P 1 0.33682386 P 1 0.08200000 D 5 244.46943000 -0.01475643 71.82758100 -0.10124693 26.13545500 -0.32211649 10.13205300 -0.49925979 3.85360720 -0.30267707 D 3 2.98509990 0.22214274 1.02875130 0.50996123 0.32463848 0.48174614 D 1 0.07870000 Rh DZVP DGauss4.0 14 shells S 6 194399.54000000 -0.00165572 29173.20200000 -0.01265920 6630.91150000 -0.06334160 1869.11580000 -0.21933288 608.35128000 -0.46413470 209.92021000 -0.37931386 S 3 401.64960000 -0.11246413 48.65711600 0.63202216 20.78386000 0.44233073 S 3 38.30187200 -0.25584840 6.70346620 0.80201830 3.03136470 0.34090332 S 3 5.71425940 0.30907202 1.21968480 -0.79137801 0.51315445 -0.39568215 S 2 0.77922844 0.17310665 0.10527617 -0.65524292 S 1 0.03941740 P 5 2807.51950000 -0.00764447 663.57601000 -0.05852840 211.94292000 -0.24092563 76.67761700 -0.50812328 29.06029800 -0.35620857 P 3 117.86437000 0.02412407 13.71922500 -0.49692909 5.11613930 -0.57769921 P 2 2.16362680 0.39793947 0.90177592 0.53619141 P 1 0.36471451 P 1 0.08820000 D 5 263.35664000 -0.01426863 77.38864000 -0.09902179 28.19765000 -0.31900268 10.97668700 -0.49992669 4.20680870 -0.30469894 D 3 3.33227140 0.22214711 1.16721760 0.50960831 0.37332668 0.47790615 D 1 0.09240000 Pd DZVP DGauss4.0 14 shells S 6 207193.10000000 0.00161659 31063.77200000 0.01238216 7047.74950000 0.06223230 1981.20010000 0.21692187 642.75338000 0.46381874 220.95334000 0.38327711 S 3 420.08860000 0.11274461 51.04383900 -0.63118577 21.86011700 -0.44318191 S 3 40.20133600 0.25796900 7.07600110 -0.80795258 3.20869310 -0.33617302 S 3 6.10419670 -0.31233861 1.31792490 0.79114633 0.55345369 0.39862190 S 2 0.82336027 -0.16230367 0.10882257 0.64480495 S 1 0.04012675 P 5 2972.42140000 -0.00750908 702.11490000 -0.05770113 224.06464000 -0.23901532 81.02367800 -0.50764660 30.72530500 -0.35898041 P 3 123.25971000 0.02423584 14.51192800 -0.49683313 5.44882860 -0.57700637 P 2 2.33229490 0.40367943 0.97112588 0.53336479 P 1 0.39282893 P 1 0.09040000 D 5 282.67187000 0.01383088 83.16509800 0.09683267 30.35853800 0.31556612 11.86274800 0.50070916 4.57100130 0.30724514 D 3 3.59365150 0.23146027 1.25997260 0.51503040 0.40041961 0.46550960 D 1 0.09520000 Ag DZVP DGauss4.0 14 shells S 6 215086.06000000 -0.00162820 32258.58800000 -0.01246207 7324.36440000 -0.06253392 2061.31010000 -0.21748463 669.74756000 -0.46366479 230.64332000 -0.38243116 S 3 439.15415000 0.11295708 53.42193900 -0.63200984 22.91685100 -0.44235419 S 3 42.15640600 -0.25990666 7.45258920 0.81502609 3.38347380 0.33020848 S 3 6.51203040 0.31484731 1.41646390 -0.79277253 0.59312075 -0.39906820 S 2 0.89276310 -0.16100013 0.11075096 0.64155707 S 1 0.04064755 P 5 3110.45820000 0.00750539 735.04937000 0.05765115 234.78029000 0.23881603 85.00222500 0.50739842 32.29478700 0.35908473 P 3 128.99157000 -0.02439551 15.30321300 0.49789266 5.78359000 0.57521855 P 2 2.50525600 -0.40911226 1.04232560 -0.53032566 P 1 0.42178771 P 1 0.09860000 D 5 310.27356000 -0.01280804 91.14433800 -0.09178171 33.21961700 -0.30792961 12.98314800 -0.50269522 5.01375660 -0.31585623 D 3 3.97898030 0.22894085 1.42204070 0.51065955 0.46260392 0.46606274 D 1 0.11620000 Cd DZVP DGauss4.0 14 shells S 6 225379.46000000 0.00161937 33798.15800000 0.01239765 7671.64190000 0.06226561 2158.12710000 0.21683283 700.93157000 0.46341487 241.26502000 0.38357135 S 3 458.53463000 0.11319402 55.89407700 -0.63183819 24.03144200 -0.44252072 S 3 44.14981400 0.26190175 7.84985180 -0.81975649 3.57394040 -0.32664514 S 3 6.91484810 -0.31930359 1.52699530 0.79084491 0.64915301 0.40368593 S 2 0.97963685 -0.16898894 0.13500069 0.63925614 S 1 0.04921930 P 5 3286.54910000 -0.00737072 776.72654000 -0.05672583 248.06988000 -0.23638252 89.77214300 -0.50667756 34.11290200 -0.36269489 P 3 134.66571000 0.02451679 16.14285500 -0.49764827 6.14018790 -0.57472799 P 2 2.69031120 0.41315046 1.12636010 0.52994285 P 1 0.46189701 P 1 0.11240000 D 5 323.87850000 0.01303333 95.51482000 0.09261471 35.01335400 0.30850421 13.78705700 0.50113720 5.38572960 0.31328796 D 3 4.45921750 0.22298322 1.63783560 0.51181750 0.55511581 0.45882055 D 1 0.14780000 In DZVP DGauss4.0 14 shells S 6 235861.12000000 -0.00161143 35365.28300000 -0.01233986 8025.25890000 -0.06202380 2256.76790000 -0.21624065 732.73538000 -0.46316737 252.11518000 -0.38461924 S 3 478.37678000 -0.11341491 58.40865200 0.63198634 25.16607200 0.44235818 S 3 46.20629700 -0.26374624 8.25219320 0.82570026 3.76163410 0.32178739 S 3 7.33772530 0.32327030 1.63800340 -0.79130409 0.70771277 -0.40529346 S 2 1.07961880 0.19167566 0.16346497 -0.67696904 S 1 0.06086763 P 5 3433.64120000 -0.00736527 811.31519000 -0.05674559 259.14879000 -0.23656627 93.89184300 -0.50642422 35.77110700 -0.36234335 P 3 140.41031000 0.02467219 17.02277900 -0.49653232 6.52928090 -0.57485979 P 3 2.88597930 0.41512220 1.21954380 0.52798923 0.51521361 0.14713516 P 2 0.27325223 -0.23920496 0.09897245 -0.56371240 P 1 0.03513303 D 5 337.48528000 0.01327007 99.57066100 0.09424825 36.59662500 0.31097023 14.49920500 0.50042932 5.69394580 0.30847175 D 3 4.37632230 0.27130868 1.52335700 0.55544819 0.47834557 0.38588028 D 1 0.12700000 Sn DZVP DGauss4.0 14 shells S 6 245047.36000000 -0.00161615 36750.02600000 -0.01237113 8342.77350000 -0.06213395 2347.47230000 -0.21639771 762.83620000 -0.46297487 262.73793000 -0.38444775 S 3 498.73283000 -0.11360522 60.95045800 0.63271820 26.30561000 0.44160859 S 3 48.30391300 -0.26553586 8.66714370 0.83088965 3.95646920 0.31767240 S 3 7.76814460 -0.32757650 1.75268360 0.79394684 0.77029610 0.40493409 S 2 1.20051550 -0.21484201 0.19470258 0.70261138 S 1 0.07427405 P 5 3581.69690000 -0.00736587 846.74434000 -0.05670966 270.73208000 -0.23633754 98.21837200 -0.50602835 37.49606700 -0.36260458 P 3 146.34338000 0.02481836 17.90996300 -0.49619259 6.91641320 -0.57442559 P 3 3.08060130 0.41930376 1.31196840 0.52890387 0.55868589 0.13917010 P 2 0.30090372 -0.29992497 0.11542733 -0.56151552 P 1 0.04340329 D 5 354.24033000 -0.01329816 104.71075000 -0.09432703 38.60672100 -0.31107815 15.37179000 -0.49958393 6.09218330 -0.30691381 D 3 4.84719880 -0.26645583 1.72875630 -0.55816141 0.56542826 -0.37615915 D 1 0.15400000 Sb DZVP DGauss4.0 14 shells S 6 256073.33000000 0.00160783 38397.81700000 0.01231082 8714.34150000 0.06188217 2451.05140000 0.21578086 796.19247000 0.46274029 274.09077000 0.38552503 S 3 519.32174000 -0.11382726 63.60106500 0.63233446 27.51096500 0.44198745 S 3 50.44497400 -0.26733141 9.09715550 0.83517076 4.16049150 0.31448692 S 3 8.20927740 0.33195847 1.87050870 -0.79852197 0.83479067 -0.40279372 S 2 1.32617410 -0.23424287 0.22737369 0.72142251 S 1 0.08777690 P 5 3762.05370000 0.00727348 889.08808000 0.05612611 284.15403000 0.23492954 103.07294000 0.50553880 39.38422200 0.36468550 P 3 152.31598000 0.02495555 18.83057100 -0.49546160 7.31826960 -0.57443569 P 3 3.28440800 -0.42284120 1.41139340 -0.52859778 0.60814563 -0.13314468 P 2 0.34968178 -0.32125217 0.13927798 -0.55340509 P 1 0.05402621 D 5 381.57661000 0.01264006 112.70694000 0.09101246 41.53102700 0.30606042 16.54610900 0.50078233 6.57750210 0.31232278 D 3 5.32295220 0.26280884 1.93796680 0.56021199 0.65518290 0.36820195 D 1 0.18200000 Te DZVP DGauss4.0 14 shells S 6 265467.04000000 -0.00161372 39815.85700000 -0.01235016 9040.22220000 -0.06202544 2544.44690000 -0.21600781 827.31644000 -0.46256155 285.11675000 -0.38523611 S 3 540.45125000 0.11401635 66.27054800 -0.63271324 28.71637800 -0.44159603 S 3 52.63758800 0.26903762 9.53659520 -0.83962249 4.36728650 -0.31108855 S 3 8.66198540 -0.33633936 1.99155480 0.80481053 0.90078497 0.39905754 S 2 1.45509120 0.24955121 0.26021484 -0.73869601 S 1 0.10190784 P 5 3950.21790000 -0.00717368 933.93266000 -0.05540982 298.49500000 -0.23303183 108.24180000 -0.50490130 41.37776300 -0.36751165 P 3 158.46596000 -0.02509890 19.77174500 0.49491002 7.73011770 0.57431775 P 3 3.49381560 0.42660048 1.51529950 0.52769614 0.65961697 0.12771852 P 2 0.40644182 0.33878266 0.16253451 0.54186238 P 1 0.06224563 D 5 405.16882000 -0.01231973 119.78244000 -0.08928467 44.18133100 -0.30344282 17.63609800 -0.50124302 7.04416160 -0.31446612 D 3 5.82146680 -0.25862910 2.15795600 -0.56221190 0.74877360 -0.36252214 D 1 0.21200000 I DZVP DGauss4.0 14 shells S 6 274845.46000000 -0.00162074 41233.18800000 -0.01239758 9366.73330000 -0.06220073 2638.40810000 -0.21629376 858.77440000 -0.46239490 296.30252000 -0.38484167 S 3 561.83722000 0.11422843 69.04014600 -0.63229093 29.98063500 -0.44201788 S 3 54.86968400 -0.27079861 9.99545850 0.84264721 4.58886780 0.30916571 S 3 9.12082560 -0.34102235 2.11967870 0.81006498 0.97089255 0.39675369 S 2 1.58799650 0.26297110 0.29533559 -0.75104120 S 1 0.11640157 P 5 4089.45540000 -0.00723655 967.03359000 -0.05583904 309.44213000 -0.23402424 112.45886000 -0.50470181 43.11859000 -0.36596334 P 3 164.64620000 -0.02523304 20.73658300 0.49441915 8.15583040 0.57414619 P 3 3.71048720 0.42999553 1.62499900 0.52623712 0.71462156 0.12340625 P 2 0.46281925 0.35372508 0.18643116 0.53558305 P 1 0.07148348 D 5 417.50324000 -0.01272515 123.61483000 -0.09152118 45.77903900 -0.30709885 18.39166300 -0.49963975 7.42179320 -0.30830664 D 3 6.27385860 -0.25930054 2.35941460 -0.56507649 0.83779660 -0.35236938 D 1 0.24400000 Xe DZVP DGauss4.0 14 shells S 6 287346.87000000 0.00160708 43095.30100000 0.01230012 9784.12850000 0.06180248 2753.63840000 0.21538809 895.43918000 0.46214848 308.62368000 0.38639706 S 3 583.95609000 -0.11438459 71.78511000 0.63322534 31.21570400 0.44105870 S 3 57.17189000 -0.27228310 10.45042100 0.84784922 4.79634320 0.30490358 S 3 9.60140440 -0.34504855 2.24514470 0.81961899 1.03824270 0.38963108 S 2 1.72612860 0.27454001 0.33198921 -0.76094754 S 1 0.13115156 P 5 4259.57200000 0.00721615 1007.47600000 0.05568174 322.55731000 0.23357221 117.30657000 0.50440394 45.04384900 0.36652762 P 3 171.16083000 -0.02539229 21.71036300 0.49445314 8.58627200 0.57350994 P 3 3.92782090 -0.43476892 1.73472550 -0.52419631 0.76938129 -0.11848078 P 2 0.52176710 0.36394883 0.21238857 0.53025107 P 1 0.08178085 D 5 443.54520000 -0.01232776 131.56120000 -0.08916265 19.66012300 -0.49984015 48.81639500 -0.30254279 7.95644190 -0.31340447 D 3 6.82453850 -0.25375492 2.60497700 -0.56607077 0.94221918 -0.35110776 D 1 0.27500000 # # # DZVP2 # Atomic Orbital # Gaussian Basis Sets # # H DZVP2 DGauss4.0 3 shells S 4 50.99917800 0.00966048 7.48321810 0.07372886 1.77746760 0.29585808 0.51932952 0.71590532 S 1 0.15411000 P 1 0.75000000 He DZVP2 DGauss4.0 3 shells S 5 221.38803000 0.00274910 33.26196600 0.02086577 7.56165490 0.09705884 2.08559900 0.28072885 0.61433916 0.47422183 S 1 0.18292120 P 1 1.10000000 Li DZVP2 DGauss4.0 5 shells S 7 1455.81970000 -0.00077222 214.45374000 -0.00611309 48.17779100 -0.03137501 13.50569700 -0.11606760 4.28661980 -0.29339132 1.44532450 -0.45752192 0.48590636 -0.26240745 S 2 0.83473706 0.07514557 0.06768055 -0.65259490 S 1 0.02544591 P 1 0.07730000 D 1 0.12200000 Be DZVP2 DGauss4.0 5 shells S 7 2692.37950000 0.00075062 403.72786000 0.00580462 91.69794500 0.02957658 25.81860300 0.11098872 8.22949200 0.28955565 2.82668470 0.45777168 0.97589937 0.26699435 S 2 1.95703150 -0.07508010 0.16519789 0.58234850 S 1 0.05515707 P 1 0.16650000 D 1 0.27800000 B DZVP2 DGauss4.0 6 shells S 7 3862.59880000 0.00084933 581.45071000 0.00650809 133.16963000 0.03263484 37.98787200 0.11914057 12.32784800 0.30309305 4.34496420 0.45122828 1.56373090 0.24491062 S 2 3.49662620 -0.07740175 0.30455235 0.57637194 S 1 0.09623274 P 5 22.25845500 0.00552882 5.05086360 0.03856161 1.48465120 0.14401933 0.49797714 0.34284211 0.17109003 0.46622482 P 1 0.05707438 D 1 0.40000000 C DZVP2 DGauss4.0 6 shells S 7 5784.15710000 0.00081900 869.30350000 0.00629347 198.51164000 0.03178118 56.42990100 0.11727339 18.28545700 0.30347633 6.44871460 0.45352144 2.34185960 0.24305906 S 2 5.45953280 -0.07780438 0.47819684 0.57149465 S 1 0.14573011 P 5 34.25856300 0.00580429 7.86389540 0.04064034 2.34451930 0.15502192 0.79617152 0.35314444 0.27268043 0.45500624 P 1 0.08926046 D 1 0.60000000 N DZVP2 DGauss4.0 6 shells S 7 8104.17610000 0.00079692 1217.31380000 0.00612890 277.73993000 0.03104708 78.84759800 0.11536815 25.53716100 0.30257378 9.00457110 0.45579130 3.28352780 0.24302081 S 2 7.84935730 -0.07763642 0.68622393 0.56798146 S 1 0.20350261 P 5 49.01460800 -0.00590065 11.31667100 -0.04164442 3.40340530 -0.16102491 1.16111070 -0.35835377 0.39533576 -0.44884150 P 1 0.12689806 D 1 0.70000000 O DZVP2 DGauss4.0 6 shells S 7 10814.40200000 0.00078094 1623.75320000 0.00601022 370.18274000 0.03052218 104.97475000 0.11400891 33.98442200 0.30195736 11.98431200 0.45711074 4.38597040 0.24324783 S 2 10.63003400 -0.07876535 0.93985256 0.57063034 S 1 0.27662127 P 5 61.54421800 0.00662380 14.27619400 0.04646417 4.33176790 0.17442288 1.47660430 0.36661151 0.49598566 0.43693614 P 1 0.15448356 D 1 0.80000000 F DZVP2 DGauss4.0 6 shells S 7 13652.10100000 0.00078732 2050.28700000 0.00605499 467.68712000 0.03072890 132.76350000 0.11464528 43.07638100 0.30377063 15.22882800 0.45730669 5.60511800 0.23957790 S 2 13.84793600 -0.07903447 1.22668860 0.57084824 S 1 0.35745644 P 5 78.96175200 0.00678268 18.34788000 0.04789760 5.58718880 0.17938411 1.90184740 0.36929885 0.63336518 0.43327799 P 1 0.19334547 D 1 1.00000000 Al DZVP2 DGauss4.0 8 shells S 7 36088.15200000 0.00059758 5334.36200000 0.00470906 1199.08920000 0.02455379 334.07447000 0.09671098 106.12906000 0.27681913 36.88280200 0.46452588 13.33268800 0.28140029 S 3 30.15812800 0.08777144 2.97327740 -0.57150003 1.01638120 -0.50668803 S 2 1.49076120 0.13403968 0.16935721 -0.66554911 S 1 0.06178970 P 6 286.95815000 0.00351847 66.16730800 0.02833545 20.32179500 0.12620279 7.08582350 0.32838695 2.52221040 0.47129213 0.86306862 0.27335180 P 2 0.37612547 0.20315746 0.12662863 0.54380684 P 1 0.04268430 D 1 0.30000000 Si DZVP2 DGauss4.0 8 shells S 7 42393.92700000 -0.00058953 6264.11290000 -0.00464833 1407.85520000 -0.02424697 392.20396000 -0.09567861 124.62688000 -0.27481677 43.36724800 -0.46402382 15.71023700 -0.28471222 S 3 35.22356900 0.09008524 3.55172360 -0.57645254 1.25288180 -0.50029723 S 2 1.94520470 -0.15076395 0.23685472 0.67463270 S 1 0.08592426 P 6 368.52147000 0.00314458 83.65581300 0.02624468 25.65768500 0.11962794 8.99255640 0.32097049 3.24806860 0.47502367 1.13807290 0.27740664 P 2 0.52840944 0.22910929 0.18313368 0.54832587 P 1 0.06255501 D 1 0.45000000 P DZVP2 DGauss4.0 8 shells S 7 48863.35400000 -0.00058648 7253.04570000 -0.00460075 1632.60220000 -0.02398639 454.98230000 -0.09478644 144.62260000 -0.27307686 50.38272300 -0.46356646 18.28669000 -0.28758134 S 3 40.71252000 0.09210099 4.18001890 -0.58204854 1.51111730 -0.49372728 S 2 2.44424650 -0.16314314 0.31164179 0.67910500 S 1 0.11201192 P 6 435.29457000 -0.00306349 101.35449000 -0.02486739 31.41165900 -0.11471122 11.07597700 -0.31530502 4.04618090 -0.47792107 1.44238140 -0.28001610 P 2 0.70023076 -0.24842202 0.24481073 -0.55487665 P 1 0.08298959 D 1 0.55000000 S DZVP2 DGauss4.0 8 shells S 7 56415.58000000 -0.00057784 8345.26890000 -0.00455127 1876.30410000 -0.02374723 522.73216000 -0.09398069 166.17491000 -0.27150208 57.94542200 -0.46315380 21.06674500 -0.29019392 S 3 46.61931500 -0.09389006 4.85989100 0.58778923 1.79118190 0.48734861 S 2 2.97659540 0.17317011 0.39422610 -0.68587364 S 1 0.14167322 P 6 520.42034000 -0.00293016 120.42997000 -0.02411008 37.39062400 -0.11217634 13.24845000 -0.31230673 4.88812770 -0.48011094 1.76493200 -0.27939772 P 2 0.88920670 -0.26593078 0.31032832 -0.54484109 P 1 0.10306758 D 1 0.65000000 Cl DZVP2 DGauss4.0 8 shells S 7 63923.62600000 -0.00057406 9525.98700000 -0.00448515 2146.31160000 -0.02339369 598.02741000 -0.09280495 190.02855000 -0.26931964 66.26196300 -0.46296130 24.09660800 -0.29371228 S 3 52.93325300 0.09547700 5.59230800 -0.59301606 2.09395600 -0.48168964 S 2 3.55768590 -0.18075015 0.48474686 0.68895935 S 1 0.17330463 P 6 583.20115000 -0.00305112 135.44725000 -0.02491212 42.33562500 -0.11471057 15.15427000 -0.31474761 5.68306770 -0.47810116 2.09023900 -0.27176954 P 2 1.09799700 -0.27857900 0.38227607 -0.54518291 P 1 0.12499854 D 1 0.75000000 Ar DZVP2 DGauss4.0 8 shells S 7 71235.46300000 -0.00057860 10643.43300000 -0.00450440 2402.54480000 -0.02344521 670.38906000 -0.09286031 213.36001000 -0.26919554 74.55808800 -0.46232676 27.19964100 -0.29399691 S 3 59.69619800 0.09685499 6.37035430 -0.59884616 2.41606460 -0.47553975 S 2 4.18650470 -0.18646477 0.58305011 0.69021702 S 1 0.20700694 P 6 699.42564000 0.00277688 163.58304000 0.02270692 51.14601600 0.10738371 18.25605800 0.30607003 6.84150560 0.48295778 2.51825460 0.28163443 P 2 1.32563520 0.28850042 0.46219470 0.54346877 P 1 0.15037116 D 1 0.85000000 Sc DZVP2 DGauss4.0 11 shells S 6 40355.90900000 0.00173331 6050.51540000 0.01327886 1372.47650000 0.06630408 385.24704000 0.22810442 124.03194000 0.47136569 42.11942300 0.36337636 S 3 82.15869800 -0.10081755 9.13498380 0.60057601 3.60008560 0.47318604 S 3 6.31097380 0.20966180 0.96549478 -0.70888477 0.37893515 -0.41495890 S 2 0.53398656 -0.15187664 0.07369860 0.70297406 S 1 0.02872046 P 5 483.11966000 0.00927161 113.24773000 0.06863495 35.35725400 0.25997164 12.37920400 0.50433572 4.41037250 0.34958900 P 2 2.22423780 0.31023152 0.83389916 0.55513982 P 1 0.30345079 P 1 0.07650000 D 4 10.66290300 0.06447518 2.71962190 0.26369057 0.76770852 0.47189547 0.18863365 0.54521499 D 1 0.03600000 Ti DZVP2 DGauss4.0 11 shells S 6 44446.89600000 -0.00172760 6664.41460000 -0.01323294 1511.98650000 -0.06608372 424.55078000 -0.22746908 136.80023000 -0.47087553 46.51453500 -0.36449013 S 3 90.60494200 -0.10181263 10.14685800 0.60429921 4.02771640 0.46944503 S 3 7.12703760 -0.21271456 1.10314030 0.71041177 0.43244951 0.41533071 S 2 0.61557515 -0.15265739 0.08585807 0.66103502 S 1 0.03310329 P 5 537.66903000 0.00920800 126.36414000 0.06818675 39.57137900 0.25913240 13.92175000 0.50463902 4.99168060 0.34877872 P 2 2.54789080 0.31521968 0.95979351 0.55340101 P 1 0.35020635 P 1 0.08550000 D 4 13.52001600 -0.06241371 3.50745230 -0.26480159 1.02209480 -0.47976999 0.26278615 -0.52405575 D 1 0.05100000 V DZVP2 DGauss4.0 11 shells S 6 49145.25800000 -0.00170486 7366.10090000 -0.01306855 1669.95980000 -0.06540437 468.43959000 -0.22592856 150.82100000 -0.47044029 51.25277600 -0.36702733 S 3 99.48018000 -0.10271694 11.21326400 0.60769802 4.47782520 0.46607312 S 3 7.99133500 -0.21478088 1.24681580 0.71090444 0.48739336 0.41627090 S 2 0.69088903 -0.14902598 0.09698655 0.63308966 S 1 0.03676398 P 5 595.12707000 -0.00915891 140.00397000 -0.06796566 43.94137700 -0.25889917 15.52695200 -0.50501160 5.59921580 -0.34734433 P 2 2.88927230 -0.31914860 1.09088840 -0.55183655 P 1 0.39812973 P 1 0.09510000 D 4 16.22047300 -0.06163865 4.25474240 -0.26686077 1.26177140 -0.48444431 0.33151450 -0.51113551 D 1 0.06400000 Cr DZVP2 DGauss4.0 11 shells S 6 52778.74500000 0.00173538 7918.30170000 0.01327752 1798.48710000 0.06619055 505.92005000 0.22738481 163.50058000 0.47007283 55.81763400 0.36476534 S 3 108.80412000 0.10351710 12.32738700 -0.61151690 4.94622950 -0.46230659 S 3 8.90204460 0.21619006 1.39669760 -0.71092027 0.54401415 -0.41735879 S 2 0.77736615 0.14687214 0.10703581 -0.61484955 S 1 0.03990767 P 5 661.71204000 -0.00898941 155.31302000 -0.06727679 48.74308000 -0.25797560 17.26608300 -0.50557997 6.25076520 -0.34714143 P 2 3.25048650 -0.32202079 1.22840880 -0.55047775 P 1 0.44784370 P 1 0.10510000 D 4 18.83297300 -0.06170396 4.97912030 -0.27010797 1.49186960 -0.48809885 0.39585125 -0.50111055 D 1 0.07500000 Mn DZVP2 DGauss4.0 11 shells S 6 58745.69200000 0.00168349 8803.03930000 0.01291031 1994.93300000 0.06472259 559.35363000 0.22426573 180.12270000 0.46969494 61.26213400 0.36980486 S 3 118.52803000 0.10427704 13.50494600 -0.61400012 5.44318340 -0.45989715 S 3 9.85695530 0.21755469 1.55521630 -0.71088593 0.60461780 -0.41837028 S 2 0.86296550 0.14376106 0.11671877 -0.60090083 S 1 0.04285910 P 5 740.92768000 -0.00864199 173.91313000 -0.06522488 54.51849100 -0.25404174 19.30041400 -0.50615193 6.98930980 -0.35142320 P 2 3.63261960 -0.32483587 1.37382970 -0.54964146 P 1 0.50142895 P 1 0.11290000 D 4 21.25795800 0.06302754 5.65799460 0.27540605 1.70294550 0.49168449 0.45188689 0.49148305 D 1 0.08200000 Fe DZVP2 DGauss4.0 11 shells S 6 61430.22700000 0.00175588 9222.17600000 0.01341692 2097.59690000 0.06669545 591.49040000 0.22820507 191.86062000 0.46944994 65.82632800 0.36355687 S 3 128.74074000 -0.10491683 14.71813300 0.61796194 5.95075430 0.45600933 S 3 10.85987900 0.21849165 1.71944710 -0.71133102 0.66645315 -0.41869468 S 2 0.97547614 -0.14410538 0.12311432 0.59581339 S 1 0.04487950 P 5 780.62030000 -0.00912168 184.00622000 -0.06800399 58.08446700 -0.25976807 20.75979500 -0.50601385 7.59345150 -0.34190824 P 2 4.02791730 -0.32729618 1.52647000 -0.54814998 P 1 0.55737016 P 1 0.12100000 D 4 23.92931600 -0.06349209 6.39990130 -0.27839134 1.93174170 -0.49381955 0.51152789 -0.48626945 D 1 0.09000000 Co DZVP2 DGauss4.0 11 shells S 6 67981.04200000 -0.00170238 10193.42800000 -0.01303862 2313.18140000 -0.06518800 650.07779000 -0.22502897 210.06015000 -0.46914571 71.77449800 -0.36865863 S 3 139.32221000 0.10555778 16.00278600 -0.62009544 6.49193530 -0.45397250 S 3 11.91039400 -0.21912727 1.89041050 0.71142009 0.73022776 0.41922483 S 2 1.05860200 0.13928931 0.13009048 -0.58643150 S 1 0.04685301 P 5 852.79139000 -0.00902657 201.06964000 -0.06750984 63.52134500 -0.25902515 22.74864900 -0.50639189 8.34277550 -0.34185211 P 2 4.44760870 -0.32895347 1.68587800 -0.54729942 P 1 0.61512086 P 1 0.12660000 D 4 26.53246900 -0.06447590 7.12589450 -0.28236592 2.15476730 -0.49565362 0.56885998 -0.48065195 D 1 0.09700000 Ni DZVP2 DGauss4.0 11 shells S 6 72509.04200000 -0.00172075 10879.17600000 -0.01316375 2471.64600000 -0.06565671 695.82606000 -0.22590269 225.37504000 -0.46891569 77.24015800 -0.36728407 S 3 150.36412000 0.10612155 17.33109200 -0.62289972 7.04885550 -0.45126310 S 3 13.00639600 -0.21955898 2.06828210 0.71117415 0.79634338 0.41996867 S 2 1.14076120 0.13450418 0.13649558 -0.57911795 S 1 0.04864015 P 5 925.37823000 0.00898080 218.37918000 0.06725683 69.07589400 0.25871992 24.79418600 0.50670798 9.11772700 0.34125309 P 2 4.88655560 0.33026536 1.85205680 0.54657530 P 1 0.67489048 P 1 0.13510000 D 4 29.22965900 -0.06539529 7.87891450 -0.28601297 2.38611600 -0.49715644 0.62824374 -0.47563686 D 1 0.10400000 Cu DZVP2 DGauss4.0 11 shells S 6 80289.62000000 -0.00165622 12027.33800000 -0.01270925 2724.25750000 -0.06385176 763.56173000 -0.22211535 246.06459000 -0.46860492 83.86836300 -0.37337930 S 3 161.79726000 0.10667589 18.72537500 -0.62459431 7.63641650 -0.44967238 S 3 14.15082900 -0.21980770 2.25283040 0.71087602 0.86448861 0.42065715 S 2 1.22309630 0.13031688 0.14297710 -0.57086009 S 1 0.05046034 P 5 1002.97450000 0.00891431 236.62530000 0.06697043 74.89232100 0.25841474 26.93125200 0.50706202 9.92677590 0.34075115 P 2 5.34466480 0.33137451 2.02474800 0.54598708 P 1 0.73663308 P 1 0.14100000 D 4 31.81266700 -0.06688914 8.60587160 -0.29074008 2.60934110 -0.49841945 0.68521349 -0.46972514 D 1 0.11000000 Zn DZVP2 DGauss4.0 11 shells S 6 82904.22000000 -0.00173132 12444.23200000 -0.01323284 2829.85290000 -0.06589008 797.89288000 -0.22619884 259.06473000 -0.46839115 89.07951200 -0.36691557 S 3 173.68172000 -0.10716236 20.16649700 0.62649824 8.24708190 0.44782060 S 3 15.31658400 -0.22123747 2.45574930 0.70919114 0.95487774 0.42241465 S 2 1.41000340 -0.14046519 0.16934407 0.60127450 S 1 0.05922100 P 5 1085.17850000 0.00882603 256.18093000 0.06644549 81.14025300 0.25742462 29.22252000 0.50714550 10.79369500 0.34143564 P 2 5.84129040 0.33121254 2.22636600 0.54637606 P 1 0.82116401 P 1 0.16900000 D 4 38.09346700 -0.06069664 10.42375600 -0.27605004 3.25325210 -0.49826379 0.90975287 -0.46898980 D 1 0.17200000 # # # TZVP # Atomic Orbital # Gaussian Basis Sets # # H TZVP DGauss4.0 4 shells S 3 50.99917800 0.00966048 7.48321810 0.07372886 1.77746760 0.29585808 S 1 0.51932952 S 1 0.15411000 P 1 0.75000000 C TZVP DGauss4.0 8 shells S 7 5784.15710000 0.00081900 869.30350000 0.00629347 198.51164000 0.03178118 56.42990100 0.11727339 18.28545700 0.30347633 6.44871460 0.45352144 2.34185960 0.24305906 S 1 5.45953280 S 1 0.47819684 S 1 0.14573011 P 4 34.25856300 0.00580429 7.86389540 0.04064034 2.34451930 0.15502192 0.79617152 0.35314444 P 1 0.27268043 P 1 0.08926046 D 1 0.60000000 N TZVP DGauss4.0 8 shells S 7 8104.17610000 0.00079692 1217.31380000 0.00612890 277.73993000 0.03104708 78.84759800 0.11536815 25.53716100 0.30257378 9.00457110 0.45579130 3.28352780 0.24302081 S 1 7.84935730 S 1 0.68622393 S 1 0.20350261 P 4 49.01460800 -0.00590065 11.31667100 -0.04164442 3.40340530 -0.16102491 1.16111070 -0.35835377 P 1 0.39533576 P 1 0.12689806 D 1 0.70000000 O TZVP DGauss4.0 8 shells S 7 10814.40200000 0.00078094 1623.75320000 0.00601022 370.18274000 0.03052218 104.97475000 0.11400891 33.98442200 0.30195736 11.98431200 0.45711074 4.38597040 0.24324783 S 1 10.63003400 S 1 0.93985256 S 1 0.27662127 P 4 61.54421800 0.00662380 14.27619400 0.04646417 4.33176790 0.17442288 1.47660430 0.36661151 P 1 0.49598566 P 1 0.15448356 D 1 0.80000000 F TZVP DGauss4.0 8 shells S 7 13652.10100000 0.00078732 2050.28700000 0.00605499 467.68712000 0.03072890 132.76350000 0.11464528 43.07638100 0.30377063 15.22882800 0.45730669 5.60511800 0.23957790 S 1 13.84793600 S 1 1.22668860 S 1 0.35745644 P 4 78.96175200 0.00678268 18.34788000 0.04789760 5.58718880 0.17938411 1.90184740 0.36929885 P 1 0.63336518 P 1 0.19334547 D 1 1.00000000 Al TZVP DGauss4.0 10 shells S 7 36088.15200000 0.00059758 5334.36200000 0.00470906 1199.08920000 0.02455379 334.07447000 0.09671098 106.12906000 0.27681913 36.88280200 0.46452588 13.33268800 0.28140029 S 3 30.15812800 0.08777144 2.97327740 -0.57150003 1.01638120 -0.50668803 S 1 1.49076120 S 1 0.16935721 S 1 0.06178970 P 6 286.95815000 0.00351847 66.16730800 0.02833545 20.32179500 0.12620279 7.08582350 0.32838695 2.52221040 0.47129213 0.86306862 0.27335180 P 1 0.37612547 P 1 0.12662863 P 1 0.04268430 D 1 0.30000000 Si TZVP DGauss4.0 10 shells S 7 42393.92700000 -0.00058953 6264.11290000 -0.00464833 1407.85520000 -0.02424697 392.20396000 -0.09567861 124.62688000 -0.27481677 43.36724800 -0.46402382 15.71023700 -0.28471222 S 3 35.22356900 0.09008524 3.55172360 -0.57645254 1.25288180 -0.50029723 S 1 1.94520470 S 1 0.23685472 S 1 0.08592426 P 6 368.52147000 0.00314458 83.65581300 0.02624468 25.65768500 0.11962794 8.99255640 0.32097049 3.24806860 0.47502367 1.13807290 0.27740664 P 1 0.52840944 P 1 0.18313368 P 1 0.06255501 D 1 0.45000000 P TZVP DGauss4.0 10 shells S 7 48863.35400000 -0.00058648 7253.04570000 -0.00460075 1632.60220000 -0.02398639 454.98230000 -0.09478644 144.62260000 -0.27307686 50.38272300 -0.46356646 18.28669000 -0.28758134 S 3 40.71252000 0.09210099 4.18001890 -0.58204854 1.51111730 -0.49372728 S 1 2.44424650 S 1 0.31164179 S 1 0.11201192 P 6 435.29457000 -0.00306349 101.35449000 -0.02486739 31.41165900 -0.11471122 11.07597700 -0.31530502 4.04618090 -0.47792107 1.44238140 -0.28001610 P 1 0.70023076 P 1 0.24481073 P 1 0.08298959 D 1 0.55000000 S TZVP DGauss4.0 10 shells S 7 56415.58000000 -0.00057784 8345.26890000 -0.00455127 1876.30410000 -0.02374723 522.73216000 -0.09398069 166.17491000 -0.27150208 57.94542200 -0.46315380 21.06674500 -0.29019392 S 3 46.61931500 -0.09389006 4.85989100 0.58778923 1.79118190 0.48734861 S 1 2.97659540 S 1 0.39422610 S 1 0.14167322 P 6 520.42034000 -0.00293016 120.42997000 -0.02411008 37.39062400 -0.11217634 13.24845000 -0.31230673 4.88812770 -0.48011094 1.76493200 -0.27939772 P 1 0.88920670 P 1 0.31032832 P 1 0.10306758 D 1 0.65000000 Cl TZVP DGauss4.0 10 shells S 7 63923.62600000 -0.00057406 9525.98700000 -0.00448515 2146.31160000 -0.02339369 598.02741000 -0.09280495 190.02855000 -0.26931964 66.26196300 -0.46296130 24.09660800 -0.29371228 S 3 52.93325300 0.09547700 5.59230800 -0.59301606 2.09395600 -0.48168964 S 1 3.55768590 S 1 0.48474686 S 1 0.17330463 P 6 583.20115000 -0.00305112 135.44725000 -0.02491212 42.33562500 -0.11471057 15.15427000 -0.31474761 5.68306770 -0.47810116 2.09023900 -0.27176954 P 1 1.09799700 P 1 0.38227607 P 1 0.12499854 D 1 0.75000000 Ar TZVP DGauss4.0 10 shells S 7 71235.46300000 -0.00057860 10643.43300000 -0.00450440 2402.54480000 -0.02344521 670.38906000 -0.09286031 213.36001000 -0.26919554 74.55808800 -0.46232676 27.19964100 -0.29399691 S 3 59.69619800 0.09685499 6.37035430 -0.59884616 2.41606460 -0.47553975 S 1 4.18650470 S 1 0.58305011 S 1 0.20700694 P 6 699.42564000 0.00277688 163.58304000 0.02270692 51.14601600 0.10738371 18.25605800 0.30607003 6.84150560 0.48295778 2.51825460 0.28163443 P 1 1.32563520 P 1 0.46219470 P 1 0.15037116 D 1 0.85000000 # # # A1 # Charge Density # Gaussian Basis Sets # # H A1 DGauss4.0 4 shells S 1 45.00000000 S 1 7.50000000 S 1 1.50000000 S 1 0.30000000 He A1 DGauss4.0 4 shells S 1 54.00000000 S 1 9.00000000 S 1 1.80000000 S 1 0.36000000 Li A1 DGauss4.0 7 shells S 1 256.00000000 S 1 51.20000000 S 1 12.80000000 S 1 3.20000000 S 1 0.80000000 SPD 1 0.20000000 SP 1 0.05000000 Be A1 DGauss4.0 7 shells S 1 512.00000000 S 1 103.00000000 S 1 25.60000000 S 1 6.40000000 S 1 1.60000000 SPD 1 0.40000000 SP 1 0.11000000 B A1 DGauss4.0 7 shells S 1 716.80000000 S 1 143.40000000 S 1 35.84000000 S 1 8.96000000 SPD 1 2.80000000 SPD 1 0.56000000 SPD 1 0.14000000 C A1 DGauss4.0 7 shells S 1 1114.00000000 S 1 223.00000000 S 1 55.72000000 S 1 13.90000000 SPD 1 4.40000000 SPD 1 0.87000000 SPD 1 0.22000000 N A1 DGauss4.0 7 shells S 1 1640.00000000 S 1 328.00000000 S 1 82.00000000 S 1 20.50000000 SPD 1 6.40000000 SPD 1 1.28000000 SPD 1 0.32000000 O A1 DGauss4.0 7 shells S 1 2000.00000000 S 1 400.00000000 S 1 100.00000000 S 1 25.00000000 SPD 1 7.80000000 SPD 1 1.56000000 SPD 1 0.39000000 F A1 DGauss4.0 7 shells S 1 2458.00000000 S 1 492.00000000 S 1 123.00000000 S 1 30.70000000 SPD 1 9.60000000 SPD 1 1.92000000 SPD 1 0.48000000 Ne A1 DGauss4.0 7 shells S 1 3072.00000000 S 1 614.00000000 S 1 153.60000000 S 1 38.40000000 SPD 1 12.00000000 SPD 1 2.40000000 SPD 1 0.60000000 Na A1 DGauss4.0 9 shells S 1 3700.00000000 S 1 737.00000000 S 1 184.00000000 S 1 46.00000000 S 1 11.50000000 SPD 1 3.60000000 SPD 1 0.72000000 SPD 1 0.18000000 SP 1 0.04700000 Mg A1 DGauss4.0 9 shells S 1 6140.00000000 S 1 1220.00000000 S 1 310.00000000 S 1 77.00000000 S 1 19.00000000 SPD 1 6.00000000 SPD 1 1.20000000 SPD 1 0.30000000 SP 1 0.08000000 Al A1 DGauss4.0 9 shells S 1 6861.00000000 S 1 1372.00000000 S 1 343.00000000 S 1 85.80000000 S 1 21.40000000 SPD 1 6.72000000 SPD 1 1.34000000 SPD 1 0.34000000 SPD 1 0.08400000 Si A1 DGauss4.0 9 shells S 1 9830.00000000 S 1 1966.00000000 S 1 492.00000000 S 1 123.00000000 S 1 30.72000000 SPD 1 9.60000000 SPD 1 1.92000000 SPD 1 0.48000000 SPD 1 0.12000000 P A1 DGauss4.0 9 shells S 1 13107.00000000 S 1 2621.00000000 S 1 655.00000000 S 1 164.00000000 S 1 41.00000000 SPD 1 13.00000000 SPD 1 2.60000000 SPD 1 0.64000000 SPD 1 0.16000000 S A1 DGauss4.0 9 shells S 1 16384.00000000 S 1 3277.00000000 S 1 819.00000000 S 1 205.00000000 S 1 51.00000000 SPD 1 16.00000000 SPD 1 3.20000000 SPD 1 0.80000000 SPD 1 0.20000000 Cl A1 DGauss4.0 9 shells S 1 20480.00000000 S 1 4096.00000000 S 1 1024.00000000 S 1 256.00000000 S 1 64.00000000 SPD 1 20.00000000 SPD 1 4.00000000 SPD 1 1.00000000 SPD 1 0.25000000 Ar A1 DGauss4.0 9 shells S 1 24576.00000000 S 1 4915.00000000 S 1 1229.00000000 S 1 307.00000000 S 1 77.00000000 SPD 1 24.00000000 SPD 1 4.80000000 SPD 1 1.20000000 SPD 1 0.30000000 K A1 DGauss4.0 10 shells S 1 10000.00000000 S 1 2000.00000000 S 1 490.00000000 S 1 122.00000000 S 1 30.70000000 SPD 1 9.60000000 SPD 1 1.92000000 SPD 1 0.48000000 SPD 1 0.12000000 SP 1 0.03500000 Ca A1 DGauss4.0 10 shells S 1 13900.00000000 S 1 2800.00000000 S 1 700.00000000 S 1 174.00000000 S 1 43.50000000 SPD 1 13.60000000 SPD 1 2.72000000 SPD 1 0.68000000 SPD 1 0.17000000 SP 1 0.05400000 Sc A1 DGauss4.0 10 shells S 1 21000.00000000 S 1 4200.00000000 S 1 1050.00000000 S 1 262.40000000 S 1 65.60000000 SPD 1 20.50000000 SPD 1 4.10000000 SPD 1 1.03000000 SPD 1 0.25600000 SPD 1 0.06400000 Ti A1 DGauss4.0 10 shells S 1 28000.00000000 S 1 5600.00000000 S 1 1400.00000000 S 1 348.00000000 S 1 87.00000000 SPD 1 27.20000000 SPD 1 5.44000000 SPD 1 1.36000000 SPD 1 0.34000000 SPD 1 0.08400000 V A1 DGauss4.0 10 shells S 1 33100.00000000 S 1 6620.00000000 S 1 1650.00000000 S 1 414.00000000 S 1 103.00000000 SPD 1 32.00000000 SPD 1 6.46000000 SPD 1 1.61000000 SPD 1 0.40400000 SPD 1 0.10100000 Cr A1 DGauss4.0 10 shells S 1 37000.00000000 S 1 7530.00000000 S 1 1880.00000000 S 1 471.00000000 S 1 117.00000000 SPD 1 36.80000000 SPD 1 7.36000000 SPD 1 1.84000000 SPD 1 0.46000000 SPD 1 0.11500000 Mn A1 DGauss4.0 10 shells S 1 41000.00000000 S 1 8200.00000000 S 1 2050.00000000 S 1 510.00000000 S 1 128.00000000 SPD 1 40.00000000 SPD 1 8.00000000 SPD 1 2.00000000 SPD 1 0.50000000 SPD 1 0.12500000 Fe A1 DGauss4.0 10 shells S 1 44000.00000000 S 1 8800.00000000 S 1 2200.00000000 S 1 550.00000000 S 1 137.00000000 SPD 1 43.20000000 SPD 1 8.60000000 SPD 1 2.20000000 SPD 1 0.54000000 SPD 1 0.13500000 Co A1 DGauss4.0 10 shells S 1 47000.00000000 S 1 9400.00000000 S 1 2350.00000000 S 1 590.00000000 S 1 147.00000000 SPD 1 46.00000000 SPD 1 9.20000000 SPD 1 2.30000000 SPD 1 0.58000000 SPD 1 0.14400000 Ni A1 DGauss4.0 10 shells S 1 50000.00000000 S 1 9930.00000000 S 1 2500.00000000 S 1 620.00000000 S 1 155.00000000 SPD 1 48.00000000 SPD 1 9.70000000 SPD 1 2.40000000 SPD 1 0.60000000 SPD 1 0.15200000 Cu A1 DGauss4.0 10 shells S 1 53000.00000000 S 1 10500.00000000 S 1 2640.00000000 S 1 660.00000000 S 1 165.00000000 SPD 1 51.00000000 SPD 1 10.30000000 SPD 1 2.57000000 SPD 1 0.64000000 SPD 1 0.16000000 Zn A1 DGauss4.0 10 shells S 1 75500.00000000 S 1 15100.00000000 S 1 3776.00000000 S 1 944.00000000 S 1 236.00000000 SPD 1 74.00000000 SPD 1 14.80000000 SPD 1 3.70000000 SPD 1 0.92000000 SPD 1 0.23000000 Ga A1 DGauss4.0 10 shells S 1 26880.00000000 S 1 5376.00000000 S 1 1344.00000000 S 1 336.00000000 S 1 84.00000000 SPD 1 26.20000000 SPD 1 5.25000000 SPD 1 1.31000000 SPD 1 0.33000000 SPD 1 0.08200000 Ge A1 DGauss4.0 10 shells S 1 36032.00000000 S 1 7206.00000000 S 1 1802.00000000 S 1 450.00000000 S 1 113.00000000 SPD 1 35.20000000 SPD 1 7.04000000 SPD 1 1.76000000 SPD 1 0.44000000 SPD 1 0.11000000 As A1 DGauss4.0 10 shells S 1 45760.00000000 S 1 9152.00000000 S 1 2288.00000000 S 1 572.00000000 S 1 143.00000000 SPD 1 44.80000000 SPD 1 8.96000000 SPD 1 2.24000000 SPD 1 0.56000000 SPD 1 0.14000000 Se A1 DGauss4.0 10 shells S 1 52160.00000000 S 1 10432.00000000 S 1 2608.00000000 S 1 652.00000000 S 1 163.00000000 SPD 1 51.00000000 SPD 1 10.20000000 SPD 1 2.56000000 SPD 1 0.64000000 SPD 1 0.16000000 Br A1 DGauss4.0 10 shells S 1 62480.00000000 S 1 12496.00000000 S 1 3123.00000000 S 1 781.00000000 S 1 195.00000000 SPD 1 60.80000000 SPD 1 12.20000000 SPD 1 3.04000000 SPD 1 0.76000000 SPD 1 0.19000000 Kr A1 DGauss4.0 10 shells S 1 72320.00000000 S 1 14464.00000000 S 1 3616.00000000 S 1 904.00000000 S 1 226.00000000 SPD 1 70.50000000 SPD 1 14.10000000 SPD 1 3.52000000 SPD 1 0.88000000 SPD 1 0.22000000 Rb A1 DGauss4.0 11 shells S 1 40000.00000000 S 1 8200.00000000 S 1 2050.00000000 S 1 512.00000000 S 1 128.00000000 SPD 1 40.00000000 SPD 1 8.00000000 SPD 1 2.00000000 SPD 1 0.51020000 SPD 1 0.12800000 SP 1 0.03200000 Sr A1 DGauss4.0 11 shells S 1 60000.00000000 S 1 12300.00000000 S 1 3100.00000000 S 1 770.00000000 S 1 192.00000000 SPD 1 60.00000000 SPD 1 12.00000000 SPD 1 3.00000000 SPD 1 0.75220000 SPD 1 0.18800000 SP 1 0.04700000 Y A1 DGauss4.0 10 shells S 1 121875.00000000 S 1 20312.00000000 S 1 4062.00000000 S 1 812.00000000 S 1 162.00000000 SPD 1 39.00000000 SPD 1 6.50000000 SPD 1 1.30000000 SPD 1 0.26000000 SPD 1 0.05200000 Zr A1 DGauss4.0 10 shells S 1 138375.00000000 S 1 23062.00000000 S 1 4612.00000000 S 1 922.00000000 S 1 184.00000000 SPD 1 44.20000000 SPD 1 7.38000000 SPD 1 1.48000000 SPD 1 0.29500000 SPD 1 0.05900000 Nb A1 DGauss4.0 10 shells S 1 150938.00000000 S 1 25156.00000000 S 1 5031.00000000 S 1 1006.00000000 S 1 201.00000000 SPD 1 48.30000000 SPD 1 8.05000000 SPD 1 1.61000000 SPD 1 0.32200000 SPD 1 0.06400000 Mo A1 DGauss4.0 10 shells S 1 164062.00000000 S 1 27344.00000000 S 1 5469.00000000 S 1 1094.00000000 S 1 219.00000000 SPD 1 52.50000000 SPD 1 8.75000000 SPD 1 1.75000000 SPD 1 0.35000000 SPD 1 0.07000000 Tc A1 DGauss4.0 10 shells S 1 174375.00000000 S 1 29062.00000000 S 1 5812.00000000 S 1 1162.00000000 S 1 232.00000000 SPD 1 55.80000000 SPD 1 9.30000000 SPD 1 1.86000000 SPD 1 0.37200000 SPD 1 0.07400000 Ru A1 DGauss4.0 10 shells S 1 180375.00000000 S 1 30062.00000000 S 1 6012.00000000 S 1 1202.00000000 S 1 240.00000000 SPD 1 57.80000000 SPD 1 9.62000000 SPD 1 1.92000000 SPD 1 0.38500000 SPD 1 0.07700000 Rh A1 DGauss4.0 10 shells S 1 185250.00000000 S 1 30875.00000000 S 1 6175.00000000 S 1 1235.00000000 S 1 247.00000000 SPD 1 59.20000000 SPD 1 9.88000000 SPD 1 1.98000000 SPD 1 0.39500000 SPD 1 0.07900000 Pd A1 DGauss4.0 10 shells S 1 187500.00000000 S 1 31250.00000000 S 1 6250.00000000 S 1 1250.00000000 S 1 250.00000000 SPD 1 60.00000000 SPD 1 10.00000000 SPD 1 2.00000000 SPD 1 0.40000000 SPD 1 0.08000000 Ag A1 DGauss4.0 10 shells S 1 189375.00000000 S 1 31562.00000000 S 1 6312.00000000 S 1 1262.00000000 S 1 252.00000000 SPD 1 60.80000000 SPD 1 10.10000000 SPD 1 2.02000000 SPD 1 0.40500000 SPD 1 0.08100000 Cd A1 DGauss4.0 10 shells S 1 228750.00000000 S 1 38125.00000000 S 1 7625.00000000 S 1 1525.00000000 S 1 305.00000000 SPD 1 73.50000000 SPD 1 12.20000000 SPD 1 2.45000000 SPD 1 0.49000000 SPD 1 0.09800000 In A1 DGauss4.0 10 shells S 1 164062.00000000 S 1 27344.00000000 S 1 5469.00000000 S 1 1094.00000000 S 1 219.00000000 SPD 1 52.50000000 SPD 1 8.75000000 SPD 1 1.75000000 SPD 1 0.35000000 SPD 1 0.07000000 Sn A1 DGauss4.0 10 shells S 1 204375.00000000 S 1 34062.00000000 S 1 6812.00000000 S 1 1362.00000000 S 1 272.00000000 SPD 1 65.20000000 SPD 1 10.90000000 SPD 1 2.18000000 SPD 1 0.43500000 SPD 1 0.08700000 Sb A1 DGauss4.0 10 shells S 1 253125.00000000 S 1 42188.00000000 S 1 8438.00000000 S 1 1688.00000000 S 1 338.00000000 SPD 1 81.00000000 SPD 1 13.50000000 SPD 1 2.70000000 SPD 1 0.54000000 SPD 1 0.10800000 Te A1 DGauss4.0 10 shells S 1 290625.00000000 S 1 48438.00000000 S 1 9688.00000000 S 1 1938.00000000 S 1 388.00000000 SPD 1 93.00000000 SPD 1 15.50000000 SPD 1 3.10000000 SPD 1 0.62000000 SPD 1 0.12400000 I A1 DGauss4.0 10 shells S 1 335625.00000000 S 1 55938.00000000 S 1 11188.00000000 S 1 2238.00000000 S 1 448.00000000 SPD 1 107.00000000 SPD 1 17.90000000 SPD 1 3.58000000 SPD 1 0.71500000 SPD 1 0.14300000 Xe A1 DGauss4.0 10 shells S 1 384375.00000000 S 1 64062.00000000 S 1 12812.00000000 S 1 2562.00000000 S 1 512.00000000 SPD 1 123.00000000 SPD 1 20.50000000 SPD 1 4.10000000 SPD 1 0.82000000 SPD 1 0.16400000 # # # A2 # Charge Density # Gaussian Basis Sets # # H A2 DGauss4.0 4 shells S 1 45.00000000 S 1 7.50000000 S 1 0.30000000 SPD 1 1.50000000 He A2 DGauss4.0 4 shells S 1 54.00000000 S 1 9.00000000 S 1 0.36000000 SPD 1 1.80000000 B A2 DGauss4.0 8 shells S 1 992.00000000 S 1 220.00000000 S 1 63.00000000 S 1 18.00000000 SPD 1 6.62000000 SPD 1 1.47000000 SPD 1 0.42000000 SPD 1 0.12000000 C A2 DGauss4.0 8 shells S 1 1500.00000000 S 1 330.00000000 S 1 94.30000000 S 1 27.00000000 SPD 1 9.92000000 SPD 1 2.20000000 SPD 1 0.63000000 SPD 1 0.18000000 N A2 DGauss4.0 8 shells S 1 2066.00000000 S 1 459.00000000 S 1 131.00000000 S 1 37.50000000 SPD 1 13.80000000 SPD 1 3.06000000 SPD 1 0.88000000 SPD 1 0.25000000 O A2 DGauss4.0 8 shells S 1 2566.00000000 S 1 570.00000000 S 1 163.00000000 S 1 46.50000000 SPD 1 17.00000000 SPD 1 3.80000000 SPD 1 1.08000000 SPD 1 0.31000000 F A2 DGauss4.0 8 shells S 1 3100.00000000 S 1 690.00000000 S 1 197.00000000 S 1 56.30000000 SPD 1 21.00000000 SPD 1 4.60000000 SPD 1 1.33000000 SPD 1 0.38000000 Ne A2 DGauss4.0 8 shells S 1 4150.00000000 S 1 923.00000000 S 1 264.00000000 S 1 75.00000000 SPD 1 27.50000000 SPD 1 6.15000000 SPD 1 1.75000000 SPD 1 0.50000000 # # # STO-3G # Atomic Orbital # Gaussian Basis Sets # # H STO-3G DGauss4.0 1 shells S 3 3.42525091 0.15432897 0.62391373 0.53532814 0.16885540 0.44463454 He STO-3G DGauss4.0 1 shells S 3 6.36242139 0.15432897 1.15892300 0.53532814 0.31364979 0.44463454 Li STO-3G DGauss4.0 2 shells S 3 16.11957500 0.15432897 2.93620070 0.53532814 0.79465050 0.44463454 SP 3 0.63628970 -0.09996723 0.15591627 0.14786010 0.39951283 0.60768372 0.04808870 0.70011547 0.39195739 Be STO-3G DGauss4.0 2 shells S 3 30.16787100 0.15432897 5.49511530 0.53532814 1.48719270 0.44463454 SP 3 1.31483310 -0.09996723 0.15591627 0.30553890 0.39951283 0.60768372 0.09937070 0.70011547 0.39195739 B STO-3G DGauss4.0 2 shells S 3 48.79111300 0.15432897 8.88736220 0.53532814 2.40526700 0.44463454 SP 3 2.23695610 -0.09996723 0.15591627 0.51982050 0.39951283 0.60768372 0.16906180 0.70011547 0.39195739 C STO-3G DGauss4.0 2 shells S 3 71.61683700 0.15432897 13.04509600 0.53532814 3.53051220 0.44463454 SP 3 2.94124940 -0.09996723 0.15591627 0.68348310 0.39951283 0.60768372 0.22228990 0.70011547 0.39195739 N STO-3G DGauss4.0 2 shells S 3 99.10616900 0.15432897 18.05231200 0.53532814 4.88566020 0.44463454 SP 3 3.78045590 -0.09996723 0.15591627 0.87849660 0.39951283 0.60768372 0.28571440 0.70011547 0.39195739 O STO-3G DGauss4.0 2 shells S 3 130.70932000 0.15432897 23.80886100 0.53532814 6.44360830 0.44463454 SP 3 5.03315130 -0.09996723 0.15591627 1.16959610 0.39951283 0.60768372 0.38038900 0.70011547 0.39195739 F STO-3G DGauss4.0 2 shells S 3 166.67913000 0.15432897 30.36081200 0.53532814 8.21682070 0.44463454 SP 3 6.46480320 -0.09996723 0.15591627 1.50228120 0.39951283 0.60768372 0.48858850 0.70011547 0.39195739 Ne STO-3G DGauss4.0 2 shells S 3 207.01561000 0.15432897 37.70815100 0.53532814 10.20529700 0.44463454 SP 3 8.24631510 -0.09996723 0.15591627 1.91626620 0.39951283 0.60768372 0.62322930 0.70011547 0.39195739 Na STO-3G DGauss4.0 3 shells S 3 250.77243000 0.15432897 45.67851100 0.53532814 12.36238800 0.44463454 SP 3 12.04019300 -0.09996723 0.15591627 2.79788190 0.39951283 0.60768372 0.90995800 0.70011547 0.39195739 SP 3 1.47874060 -0.21962037 0.01058760 0.41256490 0.22559543 0.59516701 0.16147510 0.90039843 0.46200101 Mg STO-3G DGauss4.0 3 shells S 3 299.23740000 0.15432897 54.50647000 0.53532814 14.75158000 0.44463454 SP 3 15.12182000 -0.09996700 0.15591600 3.51398700 0.39951300 0.60768400 1.14285700 0.70011500 0.39195700 SP 3 1.39544800 -0.21962000 0.01058800 0.38932600 0.22559500 0.59516700 0.15238000 0.90039800 0.46200100 Al STO-3G DGauss4.0 3 shells S 3 351.42147670 0.15432897 64.01186067 0.53532814 17.32410761 0.44463454 SP 3 18.89939621 -0.09996723 0.15591628 4.39181323 0.39951283 0.60768372 1.42835397 0.70011547 0.39195739 SP 3 1.39544829 -0.21962037 0.01058760 0.38932653 0.22559543 0.59516701 0.15237977 0.90039843 0.46200101 Si STO-3G DGauss4.0 3 shells S 3 407.79755140 0.15432897 74.28083305 0.53532814 20.10329229 0.44463454 SP 3 23.19365606 -0.09996723 0.15591628 5.38970687 0.39951283 0.60768372 1.75289995 0.70011547 0.39195739 SP 3 1.47874062 -0.21962037 0.01058760 0.41256488 0.22559543 0.59516701 0.16147510 0.90039843 0.46200101 P STO-3G DGauss4.0 3 shells S 3 468.36563780 0.15432897 85.31338559 0.53532814 23.08913156 0.44463454 SP 3 28.03263958 -0.09996723 0.15591628 6.51418258 0.39951283 0.60768372 2.11861435 0.70011547 0.39195739 SP 3 1.74310323 -0.21962037 0.01058760 0.48632138 0.22559543 0.59516701 0.19034289 0.90039843 0.46200101 S STO-3G DGauss4.0 3 shells S 3 533.12573590 0.15432897 97.10951830 0.53532814 26.28162542 0.44463454 SP 3 33.32975173 -0.09996723 0.15591628 7.74511752 0.39951283 0.60768372 2.51895260 0.70011547 0.39195739 SP 3 2.02919427 -0.21962037 0.01058760 0.56614005 0.22559543 0.59516701 0.22158338 0.90039843 0.46200101 Cl STO-3G DGauss4.0 3 shells S 3 601.34561360 0.15432897 109.53585420 0.53532814 29.64467686 0.44463454 SP 3 38.96041889 -0.09996723 0.15591628 9.05356348 0.39951283 0.60768372 2.94449983 0.70011547 0.39195739 SP 3 2.12938649 -0.21962037 0.01058760 0.59409343 0.22559543 0.59516701 0.23252414 0.90039843 0.46200101 Ar STO-3G DGauss4.0 3 shells S 3 674.44651840 0.15432897 122.85127530 0.53532814 33.24834945 0.44463454 SP 3 45.16424392 -0.09996723 0.15591628 10.49519900 0.39951283 0.60768372 3.41336445 0.70011547 0.39195739 SP 3 2.62136652 -0.21962037 0.01058760 0.73135461 0.22559543 0.59516701 0.28624724 0.90039843 0.46200101 # # # 3-21G # Atomic Orbital # Gaussian Basis Sets # # H 3-21G DGauss4.0 2 shells S 2 5.44717800 0.15628500 0.82454700 0.90469100 S 1 0.18319200 He 3-21G DGauss4.0 2 shells S 2 13.62670000 0.17523000 1.99935000 0.89348300 S 1 0.38299300 Li 3-21G DGauss4.0 3 shells S 3 36.83820000 0.06966860 5.48172000 0.38134600 1.11327000 0.68170200 SP 2 0.54020500 -0.26312700 0.16154600 0.10225500 1.14339000 0.91566300 SP 1 0.02856500 Be 3-21G DGauss4.0 3 shells S 3 71.88760000 0.06442630 10.72890000 0.36609600 2.22205000 0.69593400 SP 2 1.29548000 -0.42106400 0.20513200 0.26888100 1.22407000 0.88252800 SP 1 0.07735000 B 3-21G DGauss4.0 3 shells S 3 116.43400000 0.06296050 17.43140000 0.36330400 3.68016000 0.69725500 SP 2 2.28187000 -0.36866200 0.23115200 0.46524800 1.19944000 0.86676400 SP 1 0.12432800 C 3-21G DGauss4.0 3 shells S 3 172.25600000 0.06176690 25.91090000 0.35879400 5.53335000 0.70071300 SP 2 3.66498000 -0.39589700 0.23646000 0.77054500 1.21584000 0.86061900 SP 1 0.19585700 N 3-21G DGauss4.0 3 shells S 3 242.76600000 0.05986570 36.48510000 0.35295500 7.81449000 0.70651300 SP 2 5.42522000 -0.41330100 0.23797200 1.14915000 1.22442000 0.85895300 SP 1 0.28320500 O 3-21G DGauss4.0 3 shells S 3 322.03700000 0.05923940 48.43080000 0.35150000 10.42060000 0.70765800 SP 2 7.40294000 -0.40445300 0.24458600 1.57620000 1.22156000 0.85395500 SP 1 0.37368400 F 3-21G DGauss4.0 3 shells S 3 413.80100000 0.05854830 62.24460000 0.34930800 13.43400000 0.70963200 SP 2 9.77759000 -0.40732700 0.24668000 2.08617000 1.22314000 0.85232100 SP 1 0.48238300 Ne 3-21G DGauss4.0 3 shells S 3 515.72400000 0.05814300 77.65380000 0.34795100 16.81360000 0.71071400 SP 2 12.48300000 -0.40992200 0.24746000 2.66451000 1.22431000 0.85174300 SP 1 0.60625000 Na 3-21G DGauss4.0 4 shells S 3 547.61300000 0.06749110 82.06780000 0.39350500 17.69170000 0.66560500 SP 3 17.54070000 -0.11193700 0.12823300 3.79398000 0.25465400 0.47153300 0.90644100 0.84441700 0.60427300 SP 2 0.50182400 -0.21966000 0.00906650 0.06094580 1.08912000 0.99720200 SP 1 0.02443490 Mg 3-21G DGauss4.0 4 shells S 3 652.84100000 0.06759820 98.38050000 0.39177800 21.29960000 0.66666100 SP 3 23.37270000 -0.11024600 0.12101400 5.19953000 0.18411900 0.46281000 1.31508000 0.89639900 0.60690700 SP 2 0.61134900 -0.36110100 0.02426330 0.14184100 1.21505000 0.98667300 SP 1 0.04640110 Al 3-21G DGauss4.0 4 shells S 3 775.73700000 0.06683470 116.95200000 0.38906100 25.33260000 0.66946800 SP 3 29.47960000 -0.10790200 0.11757400 6.63314000 0.14624500 0.46117400 1.72675000 0.92373000 0.60553500 SP 2 0.94616000 -0.32032700 0.05193830 0.20250600 1.18412000 0.97266000 SP 1 0.06390880 Si 3-21G DGauss4.0 4 shells S 3 910.65500000 0.06608230 137.33600000 0.38622900 29.76010000 0.67238000 SP 3 36.67160000 -0.10451100 0.11335500 8.31729000 0.10741000 0.45757800 2.21645000 0.95144600 0.60742700 SP 2 1.07913000 -0.37610800 0.06710300 0.30242200 1.25165000 0.95688300 SP 1 0.09333920 P 3-21G DGauss4.0 4 shells S 3 1054.90000000 0.06554100 159.19500000 0.38403600 34.53040000 0.67454100 SP 3 44.28660000 -0.10213000 0.11085100 10.10190000 0.08159200 0.45649500 2.73997000 0.96978800 0.60693600 SP 2 1.21865000 -0.37149500 0.09158200 0.39554600 1.27099000 0.93492400 SP 1 0.12281100 S 3-21G DGauss4.0 4 shells S 3 1210.62000000 0.06500700 182.74700000 0.38204000 39.66730000 0.67654500 SP 3 52.22360000 -0.10031000 0.10964600 11.96290000 0.06508800 0.45764900 3.28911000 0.98145500 0.60426100 SP 2 1.22384000 -0.28608900 0.16477700 0.45730300 1.22806000 0.87085500 SP 1 0.14226900 Cl 3-21G DGauss4.0 4 shells S 3 1376.40000000 0.06458270 207.85700000 0.38036300 45.15540000 0.67819000 SP 3 60.80140000 -0.09876390 0.10859800 13.97650000 0.05113380 0.45868200 3.88710000 0.99133700 0.60196200 SP 2 1.35299000 -0.22240100 0.21921600 0.52695500 1.18252000 0.82232100 SP 1 0.16671400 Ar 3-21G DGauss4.0 4 shells S 3 1553.71000000 0.06417070 234.67800000 0.37879700 51.01210000 0.67975200 SP 3 70.04530000 -0.09746610 0.10761900 16.14730000 0.03905690 0.45957600 4.53492000 0.99991600 0.60004100 SP 2 1.54209000 -0.17686600 0.25568700 0.60726700 1.14690000 0.78984200 SP 1 0.19537300 # # # 3-21G* # Atomic Orbital # Gaussian Basis Sets # # H 3-21G* DGauss4.0 2 shells S 2 5.44717800 0.15628500 0.82454700 0.90469100 S 1 0.18319200 He 3-21G* DGauss4.0 2 shells S 2 13.62670000 0.17523000 1.99935000 0.89348300 S 1 0.38299300 Li 3-21G* DGauss4.0 4 shells S 3 36.83820000 0.06966860 5.48172000 0.38134600 1.11327000 0.68170200 SP 2 0.54020500 -0.26312700 0.16154600 0.10225500 1.14339000 0.91566300 SP 1 0.02856500 D 1 1.00000000 Be 3-21G* DGauss4.0 4 shells S 3 71.88760000 0.06442630 10.72890000 0.36609600 2.22205000 0.69593400 SP 2 1.29548000 -0.42106400 0.20513200 0.26888100 1.22407000 0.88252800 SP 1 0.07735000 D 1 1.00000000 B 3-21G* DGauss4.0 4 shells S 3 116.43400000 0.06296050 17.43140000 0.36330400 3.68016000 0.69725500 SP 2 2.28187000 -0.36866200 0.23115200 0.46524800 1.19944000 0.86676400 SP 1 0.12432800 D 1 1.00000000 C 3-21G* DGauss4.0 4 shells S 3 172.25600000 0.06176690 25.91090000 0.35879400 5.53335000 0.70071300 SP 2 3.66498000 -0.39589700 0.23646000 0.77054500 1.21584000 0.86061900 SP 1 0.19585700 D 1 1.00000000 N 3-21G* DGauss4.0 4 shells S 3 242.76600000 0.05986570 36.48510000 0.35295500 7.81449000 0.70651300 SP 2 5.42522000 -0.41330100 0.23797200 1.14915000 1.22442000 0.85895300 SP 1 0.28320500 D 1 1.00000000 O 3-21G* DGauss4.0 4 shells S 3 322.03700000 0.05923940 48.43080000 0.35150000 10.42060000 0.70765800 SP 2 7.40294000 -0.40445300 0.24458600 1.57620000 1.22156000 0.85395500 SP 1 0.37368400 D 1 1.00000000 F 3-21G* DGauss4.0 4 shells S 3 413.80100000 0.05854830 62.24460000 0.34930800 13.43400000 0.70963200 SP 2 9.77759000 -0.40732700 0.24668000 2.08617000 1.22314000 0.85232100 SP 1 0.48238300 D 1 1.00000000 Ne 3-21G* DGauss4.0 4 shells S 3 515.72400000 0.05814300 77.65380000 0.34795100 16.81360000 0.71071400 SP 2 12.48300000 -0.40992200 0.24746000 2.66451000 1.22431000 0.85174300 SP 1 0.60625000 D 1 1.00000000 Na 3-21G* DGauss4.0 5 shells S 3 547.61300000 0.06749110 82.06780000 0.39350500 17.69170000 0.66560500 SP 3 17.54070000 -0.11193700 0.12823300 3.79398000 0.25465400 0.47153300 0.90644100 0.84441700 0.60427300 SP 2 0.50182400 -0.21966000 0.00906650 0.06094580 1.08912000 0.99720200 SP 1 0.02443490 D 1 0.17500000 Mg 3-21G* DGauss4.0 5 shells S 3 652.84100000 0.06759820 98.38050000 0.39177800 21.29960000 0.66666100 SP 3 23.37270000 -0.11024600 0.12101400 5.19953000 0.18411900 0.46281000 1.31508000 0.89639900 0.60690700 SP 2 0.61134900 -0.36110100 0.02426330 0.14184100 1.21505000 0.98667300 SP 1 0.04640110 D 1 0.17500000 Al 3-21G* DGauss4.0 5 shells S 3 775.73700000 0.06683470 116.95200000 0.38906100 25.33260000 0.66946800 SP 3 29.47960000 -0.10790200 0.11757400 6.63314000 0.14624500 0.46117400 1.72675000 0.92373000 0.60553500 SP 2 0.94616000 -0.32032700 0.05193830 0.20250600 1.18412000 0.97266000 SP 1 0.06390880 D 1 0.32500000 Si 3-21G* DGauss4.0 5 shells S 3 910.65500000 0.06608230 137.33600000 0.38622900 29.76010000 0.67238000 SP 3 36.67160000 -0.10451100 0.11335500 8.31729000 0.10741000 0.45757800 2.21645000 0.95144600 0.60742700 SP 2 1.07913000 -0.37610800 0.06710300 0.30242200 1.25165000 0.95688300 SP 1 0.09333920 D 1 0.45000000 P 3-21G* DGauss4.0 5 shells S 3 1054.90000000 0.06554100 159.19500000 0.38403600 34.53040000 0.67454100 SP 3 44.28660000 -0.10213000 0.11085100 10.10190000 0.08159200 0.45649500 2.73997000 0.96978800 0.60693600 SP 2 1.21865000 -0.37149500 0.09158200 0.39554600 1.27099000 0.93492400 SP 1 0.12281100 D 1 0.55000000 S 3-21G* DGauss4.0 5 shells S 3 1210.62000000 0.06500700 182.74700000 0.38204000 39.66730000 0.67654500 SP 3 52.22360000 -0.10031000 0.10964600 11.96290000 0.06508800 0.45764900 3.28911000 0.98145500 0.60426100 SP 2 1.22384000 -0.28608900 0.16477700 0.45730300 1.22806000 0.87085500 SP 1 0.14226900 D 1 0.65000000 Cl 3-21G* DGauss4.0 5 shells S 3 1376.40000000 0.06458270 207.85700000 0.38036300 45.15540000 0.67819000 SP 3 60.80140000 -0.09876390 0.10859800 13.97650000 0.05113380 0.45868200 3.88710000 0.99133700 0.60196200 SP 2 1.35299000 -0.22240100 0.21921600 0.52695500 1.18252000 0.82232100 SP 1 0.16671400 D 1 0.75000000 Ar 3-21G* DGauss4.0 4 shells S 3 1553.71000000 0.06417070 234.67800000 0.37879700 51.01210000 0.67975200 SP 3 70.04530000 -0.09746610 0.10761900 16.14730000 0.03905690 0.45957600 4.53492000 0.99991600 0.60004100 SP 2 1.54209000 -0.17686600 0.25568700 0.60726700 1.14690000 0.78984200 SP 1 0.19537300 D 1 0.85000000 # # # 3-21G** # Atomic Orbital # Gaussian Basis Sets # # H 3-21G** DGauss4.0 3 shells S 2 5.44717800 0.15628500 0.82454700 0.90469100 S 1 0.18319200 P 1 1.10000000 He 3-21G** DGauss4.0 3 shells S 2 13.62670000 0.17523000 1.99935000 0.89348300 S 1 0.38299300 P 1 1.10000000 Li 3-21G** DGauss4.0 4 shells S 3 36.83820000 0.06966860 5.48172000 0.38134600 1.11327000 0.68170200 SP 2 0.54020500 -0.26312700 0.16154600 0.10225500 1.14339000 0.91566300 SP 1 0.02856500 D 1 1.00000000 Be 3-21G** DGauss4.0 4 shells S 3 71.88760000 0.06442630 10.72890000 0.36609600 2.22205000 0.69593400 SP 2 1.29548000 -0.42106400 0.20513200 0.26888100 1.22407000 0.88252800 SP 1 0.07735000 D 1 1.00000000 B 3-21G** DGauss4.0 4 shells S 3 116.43400000 0.06296050 17.43140000 0.36330400 3.68016000 0.69725500 SP 2 2.28187000 -0.36866200 0.23115200 0.46524800 1.19944000 0.86676400 SP 1 0.12432800 D 1 1.00000000 C 3-21G** DGauss4.0 4 shells S 3 172.25600000 0.06176690 25.91090000 0.35879400 5.53335000 0.70071300 SP 2 3.66498000 -0.39589700 0.23646000 0.77054500 1.21584000 0.86061900 SP 1 0.19585700 D 1 1.00000000 N 3-21G** DGauss4.0 4 shells S 3 242.76600000 0.05986570 36.48510000 0.35295500 7.81449000 0.70651300 SP 2 5.42522000 -0.41330100 0.23797200 1.14915000 1.22442000 0.85895300 SP 1 0.28320500 D 1 1.00000000 O 3-21G** DGauss4.0 4 shells S 3 322.03700000 0.05923940 48.43080000 0.35150000 10.42060000 0.70765800 SP 2 7.40294000 -0.40445300 0.24458600 1.57620000 1.22156000 0.85395500 SP 1 0.37368400 D 1 1.00000000 F 3-21G** DGauss4.0 4 shells S 3 413.80100000 0.05854830 62.24460000 0.34930800 13.43400000 0.70963200 SP 2 9.77759000 -0.40732700 0.24668000 2.08617000 1.22314000 0.85232100 SP 1 0.48238300 D 1 1.00000000 Ne 3-21G** DGauss4.0 4 shells S 3 515.72400000 0.05814300 77.65380000 0.34795100 16.81360000 0.71071400 SP 2 12.48300000 -0.40992200 0.24746000 2.66451000 1.22431000 0.85174300 SP 1 0.60625000 D 1 1.00000000 Na 3-21G** DGauss4.0 5 shells S 3 547.61300000 0.06749110 82.06780000 0.39350500 17.69170000 0.66560500 SP 3 17.54070000 -0.11193700 0.12823300 3.79398000 0.25465400 0.47153300 0.90644100 0.84441700 0.60427300 SP 2 0.50182400 -0.21966000 0.00906650 0.06094580 1.08912000 0.99720200 SP 1 0.02443490 D 1 0.17500000 Mg 3-21G** DGauss4.0 5 shells S 3 652.84100000 0.06759820 98.38050000 0.39177800 21.29960000 0.66666100 SP 3 23.37270000 -0.11024600 0.12101400 5.19953000 0.18411900 0.46281000 1.31508000 0.89639900 0.60690700 SP 2 0.61134900 -0.36110100 0.02426330 0.14184100 1.21505000 0.98667300 SP 1 0.04640110 D 1 0.17500000 Al 3-21G** DGauss4.0 5 shells S 3 775.73700000 0.06683470 116.95200000 0.38906100 25.33260000 0.66946800 SP 3 29.47960000 -0.10790200 0.11757400 6.63314000 0.14624500 0.46117400 1.72675000 0.92373000 0.60553500 SP 2 0.94616000 -0.32032700 0.05193830 0.20250600 1.18412000 0.97266000 SP 1 0.06390880 D 1 0.32500000 Si 3-21G** DGauss4.0 5 shells S 3 910.65500000 0.06608230 137.33600000 0.38622900 29.76010000 0.67238000 SP 3 36.67160000 -0.10451100 0.11335500 8.31729000 0.10741000 0.45757800 2.21645000 0.95144600 0.60742700 SP 2 1.07913000 -0.37610800 0.06710300 0.30242200 1.25165000 0.95688300 SP 1 0.09333920 D 1 0.45000000 P 3-21G** DGauss4.0 5 shells S 3 1054.90000000 0.06554100 159.19500000 0.38403600 34.53040000 0.67454100 SP 3 44.28660000 -0.10213000 0.11085100 10.10190000 0.08159200 0.45649500 2.73997000 0.96978800 0.60693600 SP 2 1.21865000 -0.37149500 0.09158200 0.39554600 1.27099000 0.93492400 SP 1 0.12281100 D 1 0.55000000 S 3-21G** DGauss4.0 5 shells S 3 1210.62000000 0.06500700 182.74700000 0.38204000 39.66730000 0.67654500 SP 3 52.22360000 -0.10031000 0.10964600 11.96290000 0.06508800 0.45764900 3.28911000 0.98145500 0.60426100 SP 2 1.22384000 -0.28608900 0.16477700 0.45730300 1.22806000 0.87085500 SP 1 0.14226900 D 1 0.65000000 Cl 3-21G** DGauss4.0 5 shells S 3 1376.40000000 0.06458270 207.85700000 0.38036300 45.15540000 0.67819000 SP 3 60.80140000 -0.09876390 0.10859800 13.97650000 0.05113380 0.45868200 3.88710000 0.99133700 0.60196200 SP 2 1.35299000 -0.22240100 0.21921600 0.52695500 1.18252000 0.82232100 SP 1 0.16671400 D 1 0.75000000 # # # 6-31G # Atomic Orbital # Gaussian Basis Sets # # H 6-31G DGauss4.0 2 shells S 3 18.73113700 0.03349460 2.82539370 0.23472695 0.64012170 0.81375733 S 1 0.16127780 He 6-31G DGauss4.0 2 shells S 3 38.42163400 0.02376600 5.77803000 0.15467900 1.24177400 0.46963000 S 1 0.29796400 Li 6-31G DGauss4.0 3 shells S 6 642.41892000 0.00214260 96.79851500 0.01620890 22.09112100 0.07731560 6.20107030 0.24578600 1.93511770 0.47018900 0.63673580 0.34547080 SP 3 2.32491840 -0.03509170 0.00894150 0.63243060 -0.19123280 0.14100950 0.07905340 1.08398780 0.94536370 SP 1 0.03596200 Be 6-31G DGauss4.0 3 shells S 6 1264.58570000 0.00194480 189.93681000 0.01483510 43.15908900 0.07209060 12.09866300 0.23715420 3.80632320 0.46919870 1.27289030 0.35652020 SP 3 3.19646310 -0.11264870 0.05598020 0.74781330 -0.22950640 0.26155060 0.21996630 1.18691670 0.79397230 SP 1 0.08230990 B 6-31G DGauss4.0 3 shells S 6 2068.88230000 0.00186630 310.64957000 0.01425150 70.68303300 0.06955160 19.86108000 0.23257290 6.29930480 0.46707870 2.12702700 0.36343140 SP 3 4.72797100 -0.13039380 0.07459760 1.19033770 -0.13078890 0.30784670 0.35941170 1.13094440 0.74345680 SP 1 0.12675120 C 6-31G DGauss4.0 3 shells S 6 3047.52490000 0.00183470 457.36951000 0.01403730 103.94869000 0.06884260 29.21015500 0.23218440 9.28666300 0.46794130 3.16392700 0.36231200 SP 3 7.86827240 -0.11933240 0.06899910 1.88128850 -0.16085420 0.31642400 0.54424930 1.14345640 0.74430830 SP 1 0.16871440 N 6-31G DGauss4.0 3 shells S 6 4173.51100000 0.00183480 627.45790000 0.01399500 142.90210000 0.06858700 40.23433000 0.23224100 12.82021000 0.46907000 4.39043700 0.36045500 SP 3 11.62635800 -0.11496100 0.06758000 2.71628000 -0.16911800 0.32390700 0.77221800 1.14585200 0.74089500 SP 1 0.21203130 O 6-31G DGauss4.0 3 shells S 6 5484.67170000 0.00183110 825.23495000 0.01395010 188.04696000 0.06844510 52.96450000 0.23271430 16.89757000 0.47019300 5.79963530 0.35852090 SP 3 15.53961600 -0.11077750 0.07087430 3.59993360 -0.14802630 0.33975280 1.01376180 1.13076700 0.72715860 SP 1 0.27000580 F 6-31G DGauss4.0 3 shells S 6 7001.71309000 0.00181962 1051.36609000 0.01391608 239.28569000 0.06840532 67.39744530 0.23318576 21.51995730 0.47126744 7.40310130 0.35661855 SP 3 20.84795280 -0.10850698 0.07162872 4.80830834 -0.14645166 0.34591210 1.34406986 1.12868858 0.72246996 SP 1 0.35815139 Ne 6-31G DGauss4.0 3 shells S 6 8425.85153000 0.00188435 1268.51940000 0.01433690 289.62141400 0.07010962 81.85900400 0.23737327 26.25150790 0.47300713 9.09472051 0.34840124 SP 3 26.53213100 -0.10711829 0.07190959 6.10175501 -0.14616382 0.34951337 1.69627153 1.12777350 0.71994051 SP 1 0.44581870 Na 6-31G DGauss4.0 4 shells S 6 9993.20000000 0.00193770 1499.89000000 0.01480700 341.95100000 0.07270600 94.67970000 0.25262900 29.73450000 0.49324200 10.00630000 0.31316900 SP 6 150.96300000 -0.00354210 0.00500170 35.58780000 -0.04395900 0.03551100 11.16830000 -0.10975210 0.14282500 3.90201000 0.18739800 0.33862000 1.38177000 0.64669900 0.45157900 0.46638200 0.30605800 0.27327100 SP 3 0.49796600 -0.24850300 -0.02302300 0.08435300 -0.13170400 0.95035900 0.06663500 1.23352000 0.05985800 SP 1 0.02595440 Mg 6-31G DGauss4.0 4 shells S 6 11722.80000000 0.00197780 1759.93000000 0.01511400 400.84600000 0.07391100 112.80700000 0.24919100 35.99970000 0.48792800 12.18280000 0.31966200 SP 6 189.18000000 -0.00323720 0.00492810 45.21190000 -0.04100800 0.03498900 14.35630000 -0.11260000 0.14072500 5.13886000 0.14863300 0.33364200 1.90652000 0.61649700 0.44494000 0.70588700 0.36482900 0.26925400 SP 3 0.92934000 -0.21229000 -0.02241900 0.26903500 -0.10798500 0.19227000 0.11737900 1.17584000 0.84618100 SP 1 0.04210610 Al 6-31G DGauss4.0 4 shells S 6 13983.10000000 0.00194267 2098.75000000 0.01485990 477.70500000 0.07284940 134.36000000 0.24683000 42.87090000 0.48725800 14.51890000 0.32349600 SP 6 239.66800000 -0.00292619 0.00460285 57.44190000 -0.03740800 0.03319900 18.28590000 -0.11448700 0.13628200 6.59914000 0.11563500 0.33047600 2.49049000 0.61259500 0.44914600 0.94454000 0.39379900 0.26570400 SP 3 1.27790000 -0.22760600 -0.01751300 0.39759000 0.00144583 0.24453300 0.16009500 1.09279000 0.80493400 SP 1 0.05565770 Si 6-31G DGauss4.0 4 shells S 6 16115.90000000 0.00195948 2425.58000000 0.01492880 553.86700000 0.07284780 156.34000000 0.24613000 50.06830000 0.48591400 17.01780000 0.32500200 SP 6 292.71800000 -0.00278094 0.00443826 69.87310000 -0.03571460 0.03266790 22.33630000 -0.11498500 0.13472100 8.15039000 0.09356340 0.32867800 3.13458000 0.60301700 0.44964000 1.22543000 0.41895900 0.26137200 SP 3 1.72738000 -0.24463000 -0.01779510 0.57292200 0.00431572 0.25353900 0.22219200 1.09818000 0.80066900 SP 1 0.07783690 P 6-31G DGauss4.0 4 shells S 6 19413.30000000 0.00185160 2909.42000000 0.01420620 661.36400000 0.06999950 185.75900000 0.24007900 59.19430000 0.48476200 20.03100000 0.33520000 SP 6 339.47800000 -0.00278217 0.00456462 81.01010000 -0.03604990 0.03369360 25.87800000 -0.11663100 0.13975500 9.45221000 0.09683280 0.33936200 3.66566000 0.61441800 0.45092100 1.46746000 0.40379800 0.23858600 SP 3 2.15623000 -0.25292300 -0.01776530 0.74899700 0.03285170 0.27405800 0.28314500 1.08125000 0.78542100 SP 1 0.09983170 S 6-31G DGauss4.0 4 shells S 6 21917.10000000 0.00186900 3301.49000000 0.01423000 754.14600000 0.06969600 212.71100000 0.23848700 67.98960000 0.48330700 23.05150000 0.33807400 SP 6 423.73500000 -0.00237670 0.00406100 100.71000000 -0.03169300 0.03068100 32.15990000 -0.11331700 0.13045200 11.80790000 0.05609000 0.32720500 4.63110000 0.59225500 0.45285100 1.87025000 0.45500600 0.25604200 SP 3 2.61584000 -0.25037400 -0.01451100 0.92216700 0.06695700 0.31026300 0.34128700 1.05451000 0.75448300 SP 1 0.11716700 Cl 6-31G DGauss4.0 4 shells S 6 25180.10000000 0.00183300 3780.35000000 0.01403400 860.47400000 0.06909700 242.14500000 0.23745200 77.33490000 0.48303400 26.24700000 0.33985600 SP 6 491.76500000 -0.00229740 0.00398940 116.98400000 -0.03071400 0.03031800 37.41530000 -0.11252800 0.12988000 13.78340000 0.04501600 0.32795100 5.45215000 0.58935300 0.45352700 2.22588000 0.46520600 0.25215400 SP 3 3.18649000 -0.25183000 -0.01429900 1.14427000 0.06158900 0.32357200 0.42037700 1.06018000 0.74350700 SP 1 0.14265700 Ar 6-31G DGauss4.0 4 shells S 6 28348.30000000 0.00182526 4257.62000000 0.01396860 969.85700000 0.06870730 273.26300000 0.23620400 87.36950000 0.48221400 29.68670000 0.34204300 SP 6 575.89100000 -0.00215972 0.00380665 136.81600000 -0.02907750 0.02923050 43.80980000 -0.11082700 0.12646700 16.20940000 0.02769990 0.32351000 6.46084000 0.57761300 0.45489600 2.65114000 0.48868800 0.25663000 SP 3 3.86028000 -0.25559200 -0.01591970 1.41373000 0.03780660 0.32464600 0.51664600 1.08056000 0.74399000 SP 1 0.17388800 # # # 6-31G* # Atomic Orbital # Gaussian Basis Sets # # H 6-31G* DGauss4.0 2 shells S 3 18.73113700 0.03349460 2.82539370 0.23472695 0.64012170 0.81375733 S 1 0.16127780 He 6-31G* DGauss4.0 2 shells S 3 38.42163400 0.02376600 5.77803000 0.15467900 1.24177400 0.46963000 S 1 0.29796400 Li 6-31G* DGauss4.0 4 shells S 6 642.41892000 0.00214260 96.79851500 0.01620890 22.09112100 0.07731560 6.20107030 0.24578600 1.93511770 0.47018900 0.63673580 0.34547080 SP 3 2.32491840 -0.03509170 0.00894150 0.63243060 -0.19123280 0.14100950 0.07905340 1.08398780 0.94536370 SP 1 0.03596200 D 1 0.20000000 Be 6-31G* DGauss4.0 4 shells S 6 1264.58570000 0.00194480 189.93681000 0.01483510 43.15908900 0.07209060 12.09866300 0.23715420 3.80632320 0.46919870 1.27289030 0.35652020 SP 3 3.19646310 -0.11264870 0.05598020 0.74781330 -0.22950640 0.26155060 0.21996630 1.18691670 0.79397230 SP 1 0.08230990 D 1 0.40000000 B 6-31G* DGauss4.0 4 shells S 6 2068.88230000 0.00186630 310.64957000 0.01425150 70.68303300 0.06955160 19.86108000 0.23257290 6.29930480 0.46707870 2.12702700 0.36343140 SP 3 4.72797100 -0.13039380 0.07459760 1.19033770 -0.13078890 0.30784670 0.35941170 1.13094440 0.74345680 SP 1 0.12675120 D 1 0.60000000 C 6-31G* DGauss4.0 4 shells S 6 3047.52490000 0.00183470 457.36951000 0.01403730 103.94869000 0.06884260 29.21015500 0.23218440 9.28666300 0.46794130 3.16392700 0.36231200 SP 3 7.86827240 -0.11933240 0.06899910 1.88128850 -0.16085420 0.31642400 0.54424930 1.14345640 0.74430830 SP 1 0.16871440 D 1 0.80000000 N 6-31G* DGauss4.0 4 shells S 6 4173.51100000 0.00183480 627.45790000 0.01399500 142.90210000 0.06858700 40.23433000 0.23224100 12.82021000 0.46907000 4.39043700 0.36045500 SP 3 11.62635800 -0.11496100 0.06758000 2.71628000 -0.16911800 0.32390700 0.77221800 1.14585200 0.74089500 SP 1 0.21203130 D 1 0.80000000 O 6-31G* DGauss4.0 4 shells S 6 5484.67170000 0.00183110 825.23495000 0.01395010 188.04696000 0.06844510 52.96450000 0.23271430 16.89757000 0.47019300 5.79963530 0.35852090 SP 3 15.53961600 -0.11077750 0.07087430 3.59993360 -0.14802630 0.33975280 1.01376180 1.13076700 0.72715860 SP 1 0.27000580 D 1 0.80000000 F 6-31G* DGauss4.0 4 shells S 6 7001.71309000 0.00181962 1051.36609000 0.01391608 239.28569000 0.06840532 67.39744530 0.23318576 21.51995730 0.47126744 7.40310130 0.35661855 SP 3 20.84795280 -0.10850698 0.07162872 4.80830834 -0.14645166 0.34591210 1.34406986 1.12868858 0.72246996 SP 1 0.35815139 D 1 0.80000000 Ne 6-31G* DGauss4.0 4 shells S 6 8425.85153000 0.00188435 1268.51940000 0.01433690 289.62141400 0.07010962 81.85900400 0.23737327 26.25150790 0.47300713 9.09472051 0.34840124 SP 3 26.53213100 -0.10711829 0.07190959 6.10175501 -0.14616382 0.34951337 1.69627153 1.12777350 0.71994051 SP 1 0.44581870 D 1 0.80000000 Na 6-31G* DGauss4.0 5 shells S 6 9993.20000000 0.00193770 1499.89000000 0.01480700 341.95100000 0.07270600 94.67970000 0.25262900 29.73450000 0.49324200 10.00630000 0.31316900 SP 6 150.96300000 -0.00354210 0.00500170 35.58780000 -0.04395900 0.03551100 11.16830000 -0.10975210 0.14282500 3.90201000 0.18739800 0.33862000 1.38177000 0.64669900 0.45157900 0.46638200 0.30605800 0.27327100 SP 3 0.49796600 -0.24850300 -0.02302300 0.08435300 -0.13170400 0.95035900 0.06663500 1.23352000 0.05985800 SP 1 0.02595440 D 1 0.17500000 Mg 6-31G* DGauss4.0 5 shells S 6 11722.80000000 0.00197780 1759.93000000 0.01511400 400.84600000 0.07391100 112.80700000 0.24919100 35.99970000 0.48792800 12.18280000 0.31966200 SP 6 189.18000000 -0.00323720 0.00492810 45.21190000 -0.04100800 0.03498900 14.35630000 -0.11260000 0.14072500 5.13886000 0.14863300 0.33364200 1.90652000 0.61649700 0.44494000 0.70588700 0.36482900 0.26925400 SP 3 0.92934000 -0.21229000 -0.02241900 0.26903500 -0.10798500 0.19227000 0.11737900 1.17584000 0.84618100 SP 1 0.04210610 D 1 0.17500000 Al 6-31G* DGauss4.0 5 shells S 6 13983.10000000 0.00194267 2098.75000000 0.01485990 477.70500000 0.07284940 134.36000000 0.24683000 42.87090000 0.48725800 14.51890000 0.32349600 SP 6 239.66800000 -0.00292619 0.00460285 57.44190000 -0.03740800 0.03319900 18.28590000 -0.11448700 0.13628200 6.59914000 0.11563500 0.33047600 2.49049000 0.61259500 0.44914600 0.94454000 0.39379900 0.26570400 SP 3 1.27790000 -0.22760600 -0.01751300 0.39759000 0.00144583 0.24453300 0.16009500 1.09279000 0.80493400 SP 1 0.05565770 D 1 0.32500000 Si 6-31G* DGauss4.0 5 shells S 6 16115.90000000 0.00195948 2425.58000000 0.01492880 553.86700000 0.07284780 156.34000000 0.24613000 50.06830000 0.48591400 17.01780000 0.32500200 SP 6 292.71800000 -0.00278094 0.00443826 69.87310000 -0.03571460 0.03266790 22.33630000 -0.11498500 0.13472100 8.15039000 0.09356340 0.32867800 3.13458000 0.60301700 0.44964000 1.22543000 0.41895900 0.26137200 SP 3 1.72738000 -0.24463000 -0.01779510 0.57292200 0.00431572 0.25353900 0.22219200 1.09818000 0.80066900 SP 1 0.07783690 D 1 0.45000000 P 6-31G* DGauss4.0 5 shells S 6 19413.30000000 0.00185160 2909.42000000 0.01420620 661.36400000 0.06999950 185.75900000 0.24007900 59.19430000 0.48476200 20.03100000 0.33520000 SP 6 339.47800000 -0.00278217 0.00456462 81.01010000 -0.03604990 0.03369360 25.87800000 -0.11663100 0.13975500 9.45221000 0.09683280 0.33936200 3.66566000 0.61441800 0.45092100 1.46746000 0.40379800 0.23858600 SP 3 2.15623000 -0.25292300 -0.01776530 0.74899700 0.03285170 0.27405800 0.28314500 1.08125000 0.78542100 SP 1 0.09983170 D 1 0.55000000 S 6-31G* DGauss4.0 5 shells S 6 21917.10000000 0.00186900 3301.49000000 0.01423000 754.14600000 0.06969600 212.71100000 0.23848700 67.98960000 0.48330700 23.05150000 0.33807400 SP 6 423.73500000 -0.00237670 0.00406100 100.71000000 -0.03169300 0.03068100 32.15990000 -0.11331700 0.13045200 11.80790000 0.05609000 0.32720500 4.63110000 0.59225500 0.45285100 1.87025000 0.45500600 0.25604200 SP 3 2.61584000 -0.25037400 -0.01451100 0.92216700 0.06695700 0.31026300 0.34128700 1.05451000 0.75448300 SP 1 0.11716700 D 1 0.65000000 Cl 6-31G* DGauss4.0 5 shells S 6 25180.10000000 0.00183300 3780.35000000 0.01403400 860.47400000 0.06909700 242.14500000 0.23745200 77.33490000 0.48303400 26.24700000 0.33985600 SP 6 491.76500000 -0.00229740 0.00398940 116.98400000 -0.03071400 0.03031800 37.41530000 -0.11252800 0.12988000 13.78340000 0.04501600 0.32795100 5.45215000 0.58935300 0.45352700 2.22588000 0.46520600 0.25215400 SP 3 3.18649000 -0.25183000 -0.01429900 1.14427000 0.06158900 0.32357200 0.42037700 1.06018000 0.74350700 SP 1 0.14265700 D 1 0.75000000 Ar 6-31G* DGauss4.0 5 shells S 6 28348.30000000 0.00182526 4257.62000000 0.01396860 969.85700000 0.06870730 273.26300000 0.23620400 87.36950000 0.48221400 29.68670000 0.34204300 SP 6 575.89100000 -0.00215972 0.00380665 136.81600000 -0.02907750 0.02923050 43.80980000 -0.11082700 0.12646700 16.20940000 0.02769990 0.32351000 6.46084000 0.57761300 0.45489600 2.65114000 0.48868800 0.25663000 SP 3 3.86028000 -0.25559200 -0.01591970 1.41373000 0.03780660 0.32464600 0.51664600 1.08056000 0.74399000 SP 1 0.17388800 D 1 0.85000000 # # # 6-31G** # Atomic Orbital # Gaussian Basis Sets # # H 6-31G** DGauss4.0 3 shells S 3 18.73113700 0.03349460 2.82539370 0.23472695 0.64012170 0.81375733 S 1 0.16127780 P 1 1.10000000 He 6-31G** DGauss4.0 3 shells S 3 38.42163400 0.02376600 5.77803000 0.15467900 1.24177400 0.46963000 S 1 0.29796400 P 1 1.10000000 Li 6-31G** DGauss4.0 4 shells S 6 642.41892000 0.00214260 96.79851500 0.01620890 22.09112100 0.07731560 6.20107030 0.24578600 1.93511770 0.47018900 0.63673580 0.34547080 SP 3 2.32491840 -0.03509170 0.00894150 0.63243060 -0.19123280 0.14100950 0.07905340 1.08398780 0.94536370 SP 1 0.03596200 D 1 0.20000000 Be 6-31G** DGauss4.0 4 shells S 6 1264.58570000 0.00194480 189.93681000 0.01483510 43.15908900 0.07209060 12.09866300 0.23715420 3.80632320 0.46919870 1.27289030 0.35652020 SP 3 3.19646310 -0.11264870 0.05598020 0.74781330 -0.22950640 0.26155060 0.21996630 1.18691670 0.79397230 SP 1 0.08230990 D 1 0.40000000 B 6-31G** DGauss4.0 4 shells S 6 2068.88230000 0.00186630 310.64957000 0.01425150 70.68303300 0.06955160 19.86108000 0.23257290 6.29930480 0.46707870 2.12702700 0.36343140 SP 3 4.72797100 -0.13039380 0.07459760 1.19033770 -0.13078890 0.30784670 0.35941170 1.13094440 0.74345680 SP 1 0.12675120 D 1 0.60000000 C 6-31G** DGauss4.0 4 shells S 6 3047.52490000 0.00183470 457.36951000 0.01403730 103.94869000 0.06884260 29.21015500 0.23218440 9.28666300 0.46794130 3.16392700 0.36231200 SP 3 7.86827240 -0.11933240 0.06899910 1.88128850 -0.16085420 0.31642400 0.54424930 1.14345640 0.74430830 SP 1 0.16871440 D 1 0.80000000 N 6-31G** DGauss4.0 4 shells S 6 4173.51100000 0.00183480 627.45790000 0.01399500 142.90210000 0.06858700 40.23433000 0.23224100 12.82021000 0.46907000 4.39043700 0.36045500 SP 3 11.62635800 -0.11496100 0.06758000 2.71628000 -0.16911800 0.32390700 0.77221800 1.14585200 0.74089500 SP 1 0.21203130 D 1 0.80000000 O 6-31G** DGauss4.0 4 shells S 6 5484.67170000 0.00183110 825.23495000 0.01395010 188.04696000 0.06844510 52.96450000 0.23271430 16.89757000 0.47019300 5.79963530 0.35852090 SP 3 15.53961600 -0.11077750 0.07087430 3.59993360 -0.14802630 0.33975280 1.01376180 1.13076700 0.72715860 SP 1 0.27000580 D 1 0.80000000 F 6-31G** DGauss4.0 4 shells S 6 7001.71309000 0.00181962 1051.36609000 0.01391608 239.28569000 0.06840532 67.39744530 0.23318576 21.51995730 0.47126744 7.40310130 0.35661855 SP 3 20.84795280 -0.10850698 0.07162872 4.80830834 -0.14645166 0.34591210 1.34406986 1.12868858 0.72246996 SP 1 0.35815139 D 1 0.80000000 Ne 6-31G** DGauss4.0 4 shells S 6 8425.85153000 0.00188435 1268.51940000 0.01433690 289.62141400 0.07010962 81.85900400 0.23737327 26.25150790 0.47300713 9.09472051 0.34840124 SP 3 26.53213100 -0.10711829 0.07190959 6.10175501 -0.14616382 0.34951337 1.69627153 1.12777350 0.71994051 SP 1 0.44581870 D 1 0.80000000 Na 6-31G** DGauss4.0 5 shells S 6 9993.20000000 0.00193770 1499.89000000 0.01480700 341.95100000 0.07270600 94.67970000 0.25262900 29.73450000 0.49324200 10.00630000 0.31316900 SP 6 150.96300000 -0.00354210 0.00500170 35.58780000 -0.04395900 0.03551100 11.16830000 -0.10975210 0.14282500 3.90201000 0.18739800 0.33862000 1.38177000 0.64669900 0.45157900 0.46638200 0.30605800 0.27327100 SP 3 0.49796600 -0.24850300 -0.02302300 0.08435300 -0.13170400 0.95035900 0.06663500 1.23352000 0.05985800 SP 1 0.02595440 D 1 0.17500000 Mg 6-31G** DGauss4.0 5 shells S 6 11722.80000000 0.00197780 1759.93000000 0.01511400 400.84600000 0.07391100 112.80700000 0.24919100 35.99970000 0.48792800 12.18280000 0.31966200 SP 6 189.18000000 -0.00323720 0.00492810 45.21190000 -0.04100800 0.03498900 14.35630000 -0.11260000 0.14072500 5.13886000 0.14863300 0.33364200 1.90652000 0.61649700 0.44494000 0.70588700 0.36482900 0.26925400 SP 3 0.92934000 -0.21229000 -0.02241900 0.26903500 -0.10798500 0.19227000 0.11737900 1.17584000 0.84618100 SP 1 0.04210610 D 1 0.17500000 Al 6-31G** DGauss4.0 5 shells S 6 13983.10000000 0.00194267 2098.75000000 0.01485990 477.70500000 0.07284940 134.36000000 0.24683000 42.87090000 0.48725800 14.51890000 0.32349600 SP 6 239.66800000 -0.00292619 0.00460285 57.44190000 -0.03740800 0.03319900 18.28590000 -0.11448700 0.13628200 6.59914000 0.11563500 0.33047600 2.49049000 0.61259500 0.44914600 0.94454000 0.39379900 0.26570400 SP 3 1.27790000 -0.22760600 -0.01751300 0.39759000 0.00144583 0.24453300 0.16009500 1.09279000 0.80493400 SP 1 0.05565770 D 1 0.32500000 Si 6-31G** DGauss4.0 5 shells S 6 16115.90000000 0.00195948 2425.58000000 0.01492880 553.86700000 0.07284780 156.34000000 0.24613000 50.06830000 0.48591400 17.01780000 0.32500200 SP 6 292.71800000 -0.00278094 0.00443826 69.87310000 -0.03571460 0.03266790 22.33630000 -0.11498500 0.13472100 8.15039000 0.09356340 0.32867800 3.13458000 0.60301700 0.44964000 1.22543000 0.41895900 0.26137200 SP 3 1.72738000 -0.24463000 -0.01779510 0.57292200 0.00431572 0.25353900 0.22219200 1.09818000 0.80066900 SP 1 0.07783690 D 1 0.45000000 P 6-31G** DGauss4.0 5 shells S 6 19413.30000000 0.00185160 2909.42000000 0.01420620 661.36400000 0.06999950 185.75900000 0.24007900 59.19430000 0.48476200 20.03100000 0.33520000 SP 6 339.47800000 -0.00278217 0.00456462 81.01010000 -0.03604990 0.03369360 25.87800000 -0.11663100 0.13975500 9.45221000 0.09683280 0.33936200 3.66566000 0.61441800 0.45092100 1.46746000 0.40379800 0.23858600 SP 3 2.15623000 -0.25292300 -0.01776530 0.74899700 0.03285170 0.27405800 0.28314500 1.08125000 0.78542100 SP 1 0.09983170 D 1 0.55000000 S 6-31G** DGauss4.0 5 shells S 6 21917.10000000 0.00186900 3301.49000000 0.01423000 754.14600000 0.06969600 212.71100000 0.23848700 67.98960000 0.48330700 23.05150000 0.33807400 SP 6 423.73500000 -0.00237670 0.00406100 100.71000000 -0.03169300 0.03068100 32.15990000 -0.11331700 0.13045200 11.80790000 0.05609000 0.32720500 4.63110000 0.59225500 0.45285100 1.87025000 0.45500600 0.25604200 SP 3 2.61584000 -0.25037400 -0.01451100 0.92216700 0.06695700 0.31026300 0.34128700 1.05451000 0.75448300 SP 1 0.11716700 D 1 0.65000000 Cl 6-31G** DGauss4.0 5 shells S 6 25180.10000000 0.00183300 3780.35000000 0.01403400 860.47400000 0.06909700 242.14500000 0.23745200 77.33490000 0.48303400 26.24700000 0.33985600 SP 6 491.76500000 -0.00229740 0.00398940 116.98400000 -0.03071400 0.03031800 37.41530000 -0.11252800 0.12988000 13.78340000 0.04501600 0.32795100 5.45215000 0.58935300 0.45352700 2.22588000 0.46520600 0.25215400 SP 3 3.18649000 -0.25183000 -0.01429900 1.14427000 0.06158900 0.32357200 0.42037700 1.06018000 0.74350700 SP 1 0.14265700 D 1 0.75000000 Ar 6-31G** DGauss4.0 5 shells S 6 28348.30000000 0.00182526 4257.62000000 0.01396860 969.85700000 0.06870730 273.26300000 0.23620400 87.36950000 0.48221400 29.68670000 0.34204300 SP 6 575.89100000 -0.00215972 0.00380665 136.81600000 -0.02907750 0.02923050 43.80980000 -0.11082700 0.12646700 16.20940000 0.02769990 0.32351000 6.46084000 0.57761300 0.45489600 2.65114000 0.48868800 0.25663000 SP 3 3.86028000 -0.25559200 -0.01591970 1.41373000 0.03780660 0.32464600 0.51664600 1.08056000 0.74399000 SP 1 0.17388800 D 1 0.85000000 # # # 6-311G # Atomic Orbital # Gaussian Basis Sets # # H 6-311G DGauss4.0 3 shells S 3 33.86500000 0.02549380 5.09479000 0.19037300 1.15879000 0.85216100 S 1 0.32584000 S 1 0.10274100 He 6-311G DGauss4.0 3 shells S 3 98.12430000 0.02874520 14.76890000 0.20806100 3.31883000 0.83763500 S 1 0.87404700 S 1 0.24456400 Li 6-311G DGauss4.0 4 shells S 6 900.46000000 0.00228704 134.43300000 0.01763500 30.43650000 0.08734340 8.62639000 0.28097700 2.48332000 0.65874100 0.30317900 0.11871200 SP 3 4.86890000 0.09332930 0.03276610 0.85692400 0.94304500 0.15979200 0.24322700 -0.00279827 0.88566700 SP 1 0.06350700 SP 1 0.02436830 Be 6-311G DGauss4.0 4 shells S 6 1682.80000000 0.00228574 251.71500000 0.01759380 57.41160000 0.08633150 16.51710000 0.28183500 4.85364000 0.64059400 0.62686300 0.14446700 SP 3 8.30938000 0.10862100 0.03613440 1.74075000 0.92730100 0.21695800 0.48581600 -0.00297169 0.84183900 SP 1 0.16361300 SP 1 0.05672850 B 6-311G DGauss4.0 4 shells S 6 2858.89000000 0.00215375 428.14000000 0.01658230 97.52820000 0.08218700 27.96930000 0.27661800 8.21577000 0.62931600 1.11278000 0.17377000 SP 3 13.24150000 0.11744300 0.04181000 3.00166000 0.91800200 0.23657500 0.91285600 -0.00265105 0.81621400 SP 1 0.31545400 SP 1 0.09885630 C 6-311G DGauss4.0 4 shells S 6 4563.24000000 0.00196665 682.02400000 0.01523060 154.97300000 0.07612690 44.45530000 0.26080100 13.02900000 0.61646200 1.82773000 0.22100600 SP 3 20.96420000 0.11466000 0.04024870 4.80331000 0.91999900 0.23759400 1.45933000 -0.00303068 0.81585400 SP 1 0.48345600 SP 1 0.14558500 N 6-311G DGauss4.0 4 shells S 6 6293.48000000 0.00196979 949.04400000 0.01496130 218.77600000 0.07350060 63.69160000 0.24893700 18.82820000 0.60246000 2.72023000 0.25620200 SP 3 30.63310000 0.11190600 0.03831190 7.02614000 0.92166600 0.23740300 2.11205000 -0.00256919 0.81759200 SP 1 0.68400900 SP 1 0.20087800 O 6-311G DGauss4.0 4 shells S 6 8588.50000000 0.00189515 1297.23000000 0.01438590 299.29600000 0.07073200 87.37710000 0.24000100 25.67890000 0.59479700 3.74004000 0.28080200 SP 3 42.11750000 0.11388900 0.03651140 9.62837000 0.92081100 0.23715300 2.85332000 -0.00327447 0.81970200 SP 1 0.90566100 SP 1 0.25561100 F 6-311G DGauss4.0 4 shells S 6 11427.10000000 0.00180093 1722.35000000 0.01374190 395.74600000 0.06813340 115.13900000 0.23332500 33.60260000 0.58908600 4.91901000 0.29950500 SP 3 55.44410000 0.11453600 0.03546090 12.63230000 0.92051200 0.23745100 3.71756000 -0.00337804 0.82045800 SP 1 1.16545000 SP 1 0.32189200 Ne 6-311G DGauss4.0 4 shells S 6 13995.70000000 0.00183276 2117.10000000 0.01388270 490.42500000 0.06806870 143.83300000 0.23132800 41.92650000 0.58589000 6.15684000 0.30588300 SP 3 69.12110000 0.11914900 0.03565740 15.83500000 0.91737500 0.23947700 4.67326000 -0.00405839 0.81846100 SP 1 1.45756000 SP 1 0.39705700 Na 6-311G DGauss4.0 11 shells S 6 36166.40000000 0.00103200 5372.58000000 0.00807100 1213.21000000 0.04212900 339.62300000 0.16978900 109.55300000 0.51462100 38.77730000 0.37981700 S 3 38.77730000 0.37476200 14.57590000 0.57576900 5.26993000 0.11293300 S 1 1.82777000 S 1 0.61994800 S 1 0.05724000 S 1 0.02404800 P 4 144.64500000 1.00000000 33.90740000 1.00000000 10.62850000 1.00000000 3.82389000 1.00000000 P 2 1.44429000 0.01148500 0.55262100 0.08238300 P 1 0.18872000 P 1 0.04650100 P 1 0.01628500 Mg 6-311G DGauss4.0 11 shells S 6 43866.50000000 0.00091800 6605.37000000 0.00704700 1513.26000000 0.03594100 432.31700000 0.14146100 142.14900000 0.42676400 51.39830000 0.49797500 S 3 51.39830000 0.25135500 19.91960000 0.61867100 8.02474000 0.18841700 S 1 2.50817000 S 1 0.87153100 S 1 0.10818800 S 1 0.04013000 P 4 193.85400000 1.00000000 45.44200000 1.00000000 14.18640000 1.00000000 5.05751000 1.00000000 P 2 1.88861000 0.01018800 0.72265200 0.07536000 P 1 0.23641700 P 1 0.09335800 P 1 0.03480900 Al 6-311G DGauss4.0 11 shells S 6 54866.48900000 0.00083900 8211.76650000 0.00652700 1866.17610000 0.03366600 531.12934000 0.13290200 175.11797000 0.40126600 64.00550000 0.53133800 S 3 64.00550000 0.20230500 25.29250700 0.62479000 10.53491000 0.22743900 S 1 3.20671100 S 1 1.15255500 S 1 0.17667800 S 1 0.65237000 P 4 259.28362000 1.00000000 61.07687000 1.00000000 19.30323700 1.00000000 7.01088200 1.00000000 P 2 2.67386500 0.00944800 1.03659600 0.07097400 P 1 0.31681900 P 1 0.11425700 P 1 0.04139700 Si 6-311G DGauss4.0 11 shells S 6 69379.23000000 0.00075700 10354.94000000 0.00593200 2333.87960000 0.03108800 657.14295000 0.12496700 214.30113000 0.38689700 77.62916800 0.55488800 S 3 77.62916800 0.17788100 30.63080700 0.62776500 12.80129500 0.24762300 S 1 3.92686600 S 1 1.45234300 S 1 0.25623400 S 1 0.09427900 P 4 335.48319000 1.00000000 78.90036600 1.00000000 24.98815000 1.00000000 9.21971100 1.00000000 P 2 3.62114000 0.00886600 1.45131000 0.06829900 P 1 0.50497700 P 1 0.18631700 P 1 0.06543200 P 6-311G DGauss4.0 11 shells S 6 77492.40000000 0.00078100 11605.80000000 0.00606800 2645.96000000 0.03116000 7549.76000000 0.12343100 248.75500000 0.37820900 91.15650000 0.56326200 S 3 91.15650000 0.16025500 36.22570000 0.62764700 15.21130000 0.26384900 S 1 4.79417000 S 1 1.80793000 S 1 0.35681600 S 1 0.11478300 P 4 384.84300000 1.00000000 90.55210000 1.00000000 29.13390000 1.00000000 10.88620000 1.00000000 P 2 4.35259000 0.00920600 1.77706000 0.06987400 P 1 0.69700500 P 1 0.25353200 P 1 0.06849300 S 6-311G DGauss4.0 11 shells S 6 93413.40000000 0.00074300 13961.70000000 0.00579300 3169.91000000 0.02995400 902.45600000 0.11902800 297.15800000 0.36843200 108.70200000 0.57729900 S 3 108.70200000 0.14318600 43.15530000 0.62446500 18.10790000 0.28336600 S 1 5.56009000 S 1 2.13183000 S 1 0.42040300 S 1 0.13604500 P 4 495.04000000 1.00000000 117.22100000 1.00000000 37.77490000 1.00000000 14.05840000 1.00000000 P 2 5.56574000 0.00830900 2.26297000 0.06402400 P 1 0.80799400 P 1 0.27746000 P 1 0.07714100 Cl 6-311G DGauss4.0 11 shells S 6 105819.00000000 0.00073800 15872.00000000 0.00571800 3619.65000000 0.02949500 1030.80000000 0.11728600 339.90800000 0.36294900 124.53800000 0.58414900 S 3 124.53800000 0.13417700 49.51350000 0.62425000 20.80560000 0.29175600 S 1 6.58346000 S 1 2.56468000 S 1 0.55976300 S 1 0.18327300 P 5 589.77600000 1.00000000 139.84900000 1.00000000 45.14130000 1.00000000 16.87330000 1.00000000 6.74110000 0.00239100 P 2 6.74110000 0.01850400 2.77152000 0.08137700 P 1 1.02387000 P 1 0.38136800 P 1 0.10943700 Ar 6-311G DGauss4.0 11 shells S 6 118022.38000000 0.00074700 17683.54100000 0.00579000 4027.76570000 0.02991900 1145.39770000 0.11920600 377.16375000 0.36902800 138.15969000 0.57645900 S 3 138.15969000 0.14392700 54.98911700 0.62293800 23.17066700 0.28396400 S 1 7.37786000 S 1 2.92368800 S 1 0.65040500 S 1 0.23282500 P 5 663.06201000 1.00000000 157.09281000 1.00000000 50.23110000 1.00000000 18.63534500 1.00000000 7.44653700 0.00308200 P 2 7.44653700 0.02416500 3.09569800 0.10822300 P 1 1.10646300 P 1 0.41560100 P 1 0.14544900 # # # 6-311G* # Atomic Orbital # Gaussian Basis Sets # # H 6-311G* DGauss4.0 3 shells S 3 33.86500000 0.02549380 5.09479000 0.19037300 1.15879000 0.85216100 S 1 0.32584000 S 1 0.10274100 He 6-311G* DGauss4.0 3 shells S 3 98.12430000 0.02874520 14.76890000 0.20806100 3.31883000 0.83763500 S 1 0.87404700 S 1 0.24456400 Li 6-311G* DGauss4.0 5 shells S 6 900.46000000 0.00228704 134.43300000 0.01763500 30.43650000 0.08734340 8.62639000 0.28097700 2.48332000 0.65874100 0.30317900 0.11871200 SP 3 4.86890000 0.09332930 0.03276610 0.85692400 0.94304500 0.15979200 0.24322700 -0.00279827 0.88566700 SP 1 0.06350700 SP 1 0.02436830 D 1 0.20000000 Be 6-311G* DGauss4.0 5 shells S 6 1682.80000000 0.00228574 251.71500000 0.01759380 57.41160000 0.08633150 16.51710000 0.28183500 4.85364000 0.64059400 0.62686300 0.14446700 SP 3 8.30938000 0.10862100 0.03613440 1.74075000 0.92730100 0.21695800 0.48581600 -0.00297169 0.84183900 SP 1 0.16361300 SP 1 0.05672850 D 1 0.25500000 B 6-311G* DGauss4.0 5 shells S 6 2858.89000000 0.00215375 428.14000000 0.01658230 97.52820000 0.08218700 27.96930000 0.27661800 8.21577000 0.62931600 1.11278000 0.17377000 SP 3 13.24150000 0.11744300 0.04181000 3.00166000 0.91800200 0.23657500 0.91285600 -0.00265105 0.81621400 SP 1 0.31545400 SP 1 0.09885630 D 1 0.40100000 C 6-311G* DGauss4.0 5 shells S 6 4563.24000000 0.00196665 682.02400000 0.01523060 154.97300000 0.07612690 44.45530000 0.26080100 13.02900000 0.61646200 1.82773000 0.22100600 SP 3 20.96420000 0.11466000 0.04024870 4.80331000 0.91999900 0.23759400 1.45933000 -0.00303068 0.81585400 SP 1 0.48345600 SP 1 0.14558500 D 1 0.62600000 N 6-311G* DGauss4.0 5 shells S 6 6293.48000000 0.00196979 949.04400000 0.01496130 218.77600000 0.07350060 63.69160000 0.24893700 18.82820000 0.60246000 2.72023000 0.25620200 SP 3 30.63310000 0.11190600 0.03831190 7.02614000 0.92166600 0.23740300 2.11205000 -0.00256919 0.81759200 SP 1 0.68400900 SP 1 0.20087800 D 1 0.91300000 O 6-311G* DGauss4.0 5 shells S 6 8588.50000000 0.00189515 1297.23000000 0.01438590 299.29600000 0.07073200 87.37710000 0.24000100 25.67890000 0.59479700 3.74004000 0.28080200 SP 3 42.11750000 0.11388900 0.03651140 9.62837000 0.92081100 0.23715300 2.85332000 -0.00327447 0.81970200 SP 1 0.90566100 SP 1 0.25561100 D 1 1.29200000 F 6-311G* DGauss4.0 5 shells S 6 11427.10000000 0.00180093 1722.35000000 0.01374190 395.74600000 0.06813340 115.13900000 0.23332500 33.60260000 0.58908600 4.91901000 0.29950500 SP 3 55.44410000 0.11453600 0.03546090 12.63230000 0.92051200 0.23745100 3.71756000 -0.00337804 0.82045800 SP 1 1.16545000 SP 1 0.32189200 D 1 1.75000000 Ne 6-311G* DGauss4.0 5 shells S 6 13995.70000000 0.00183276 2117.10000000 0.01388270 490.42500000 0.06806870 143.83300000 0.23132800 41.92650000 0.58589000 6.15684000 0.30588300 SP 3 69.12110000 0.11914900 0.03565740 15.83500000 0.91737500 0.23947700 4.67326000 -0.00405839 0.81846100 SP 1 1.45756000 SP 1 0.39705700 D 1 2.30400000 Na 6-311G* DGauss4.0 12 shells S 6 36166.40000000 0.00103200 5372.58000000 0.00807100 1213.21000000 0.04212900 339.62300000 0.16978900 109.55300000 0.51462100 38.77730000 0.37981700 S 3 38.77730000 0.37476200 14.57590000 0.57576900 5.26993000 0.11293300 S 1 1.82777000 S 1 0.61994800 S 1 0.05724000 S 1 0.02404800 P 4 144.64500000 1.00000000 33.90740000 1.00000000 10.62850000 1.00000000 3.82389000 1.00000000 P 2 1.44429000 0.01148500 0.55262100 0.08238300 P 1 0.18872000 P 1 0.04650100 P 1 0.01628500 D 1 0.17500000 Mg 6-311G* DGauss4.0 12 shells S 6 43866.50000000 0.00091800 6605.37000000 0.00704700 1513.26000000 0.03594100 432.31700000 0.14146100 142.14900000 0.42676400 51.39830000 0.49797500 S 3 51.39830000 0.25135500 19.91960000 0.61867100 8.02474000 0.18841700 S 1 2.50817000 S 1 0.87153100 S 1 0.10818800 S 1 0.04013000 P 4 193.85400000 1.00000000 45.44200000 1.00000000 14.18640000 1.00000000 5.05751000 1.00000000 P 2 1.88861000 0.01018800 0.72265200 0.07536000 P 1 0.23641700 P 1 0.09335800 P 1 0.03480900 D 1 0.17500000 Al 6-311G* DGauss4.0 12 shells S 6 54866.48900000 0.00083900 8211.76650000 0.00652700 1866.17610000 0.03366600 531.12934000 0.13290200 175.11797000 0.40126600 64.00550000 0.53133800 S 3 64.00550000 0.20230500 25.29250700 0.62479000 10.53491000 0.22743900 S 1 3.20671100 S 1 1.15255500 S 1 0.17667800 S 1 0.65237000 P 4 259.28362000 1.00000000 61.07687000 1.00000000 19.30323700 1.00000000 7.01088200 1.00000000 P 2 2.67386500 0.00944800 1.03659600 0.07097400 P 1 0.31681900 P 1 0.11425700 P 1 0.04139700 D 1 0.32500000 Si 6-311G* DGauss4.0 12 shells S 6 69379.23000000 0.00075700 10354.94000000 0.00593200 2333.87960000 0.03108800 657.14295000 0.12496700 214.30113000 0.38689700 77.62916800 0.55488800 S 3 77.62916800 0.17788100 30.63080700 0.62776500 12.80129500 0.24762300 S 1 3.92686600 S 1 1.45234300 S 1 0.25623400 S 1 0.09427900 P 4 335.48319000 1.00000000 78.90036600 1.00000000 24.98815000 1.00000000 9.21971100 1.00000000 P 2 3.62114000 0.00886600 1.45131000 0.06829900 P 1 0.50497700 P 1 0.18631700 P 1 0.06543200 D 1 0.45000000 P 6-311G* DGauss4.0 12 shells S 6 77492.40000000 0.00078100 11605.80000000 0.00606800 2645.96000000 0.03116000 7549.76000000 0.12343100 248.75500000 0.37820900 91.15650000 0.56326200 S 3 91.15650000 0.16025500 36.22570000 0.62764700 15.21130000 0.26384900 S 1 4.79417000 S 1 1.80793000 S 1 0.35681600 S 1 0.11478300 P 4 384.84300000 1.00000000 90.55210000 1.00000000 29.13390000 1.00000000 10.88620000 1.00000000 P 2 4.35259000 0.00920600 1.77706000 0.06987400 P 1 0.69700500 P 1 0.25353200 P 1 0.06849300 D 1 0.55000000 S 6-311G* DGauss4.0 12 shells S 6 93413.40000000 0.00074300 13961.70000000 0.00579300 3169.91000000 0.02995400 902.45600000 0.11902800 297.15800000 0.36843200 108.70200000 0.57729900 S 3 108.70200000 0.14318600 43.15530000 0.62446500 18.10790000 0.28336600 S 1 5.56009000 S 1 2.13183000 S 1 0.42040300 S 1 0.13604500 P 4 495.04000000 1.00000000 117.22100000 1.00000000 37.77490000 1.00000000 14.05840000 1.00000000 P 2 5.56574000 0.00830900 2.26297000 0.06402400 P 1 0.80799400 P 1 0.27746000 P 1 0.07714100 D 1 0.65000000 Cl 6-311G* DGauss4.0 12 shells S 6 105819.00000000 0.00073800 15872.00000000 0.00571800 3619.65000000 0.02949500 1030.80000000 0.11728600 339.90800000 0.36294900 124.53800000 0.58414900 S 3 124.53800000 0.13417700 49.51350000 0.62425000 20.80560000 0.29175600 S 1 6.58346000 S 1 2.56468000 S 1 0.55976300 S 1 0.18327300 P 5 589.77600000 1.00000000 139.84900000 1.00000000 45.14130000 1.00000000 16.87330000 1.00000000 6.74110000 0.00239100 P 2 6.74110000 0.01850400 2.77152000 0.08137700 P 1 1.02387000 P 1 0.38136800 P 1 0.10943700 D 1 0.75000000 Ar 6-311G* DGauss4.0 12 shells S 6 118022.38000000 0.00074700 17683.54100000 0.00579000 4027.76570000 0.02991900 1145.39770000 0.11920600 377.16375000 0.36902800 138.15969000 0.57645900 S 3 138.15969000 0.14392700 54.98911700 0.62293800 23.17066700 0.28396400 S 1 7.37786000 S 1 2.92368800 S 1 0.65040500 S 1 0.23282500 P 5 663.06201000 1.00000000 157.09281000 1.00000000 50.23110000 1.00000000 18.63534500 1.00000000 7.44653700 0.00308200 P 2 7.44653700 0.02416500 3.09569800 0.10822300 P 1 1.10646300 P 1 0.41560100 P 1 0.14544900 D 1 0.85000000 # # # 6-311G** # Atomic Orbital # Gaussian Basis Sets # # H 6-311G** DGauss4.0 4 shells S 3 33.86500000 0.02549380 5.09479000 0.19037300 1.15879000 0.85216100 S 1 0.32584000 S 1 0.10274100 P 1 0.75000000 He 6-311G** DGauss4.0 4 shells S 3 98.12430000 0.02874520 14.76890000 0.20806100 3.31883000 0.83763500 S 1 0.87404700 S 1 0.24456400 P 1 0.75000000 Li 6-311G** DGauss4.0 5 shells S 6 900.46000000 0.00228704 134.43300000 0.01763500 30.43650000 0.08734340 8.62639000 0.28097700 2.48332000 0.65874100 0.30317900 0.11871200 SP 3 4.86890000 0.09332930 0.03276610 0.85692400 0.94304500 0.15979200 0.24322700 -0.00279827 0.88566700 SP 1 0.06350700 SP 1 0.02436830 D 1 0.20000000 Be 6-311G** DGauss4.0 5 shells S 6 1682.80000000 0.00228574 251.71500000 0.01759380 57.41160000 0.08633150 16.51710000 0.28183500 4.85364000 0.64059400 0.62686300 0.14446700 SP 3 8.30938000 0.10862100 0.03613440 1.74075000 0.92730100 0.21695800 0.48581600 -0.00297169 0.84183900 SP 1 0.16361300 SP 1 0.05672850 D 1 0.25500000 B 6-311G** DGauss4.0 5 shells S 6 2858.89000000 0.00215375 428.14000000 0.01658230 97.52820000 0.08218700 27.96930000 0.27661800 8.21577000 0.62931600 1.11278000 0.17377000 SP 3 13.24150000 0.11744300 0.04181000 3.00166000 0.91800200 0.23657500 0.91285600 -0.00265105 0.81621400 SP 1 0.31545400 SP 1 0.09885630 D 1 0.40100000 C 6-311G** DGauss4.0 5 shells S 6 4563.24000000 0.00196665 682.02400000 0.01523060 154.97300000 0.07612690 44.45530000 0.26080100 13.02900000 0.61646200 1.82773000 0.22100600 SP 3 20.96420000 0.11466000 0.04024870 4.80331000 0.91999900 0.23759400 1.45933000 -0.00303068 0.81585400 SP 1 0.48345600 SP 1 0.14558500 D 1 0.62600000 N 6-311G** DGauss4.0 5 shells S 6 6293.48000000 0.00196979 949.04400000 0.01496130 218.77600000 0.07350060 63.69160000 0.24893700 18.82820000 0.60246000 2.72023000 0.25620200 SP 3 30.63310000 0.11190600 0.03831190 7.02614000 0.92166600 0.23740300 2.11205000 -0.00256919 0.81759200 SP 1 0.68400900 SP 1 0.20087800 D 1 0.91300000 O 6-311G** DGauss4.0 5 shells S 6 8588.50000000 0.00189515 1297.23000000 0.01438590 299.29600000 0.07073200 87.37710000 0.24000100 25.67890000 0.59479700 3.74004000 0.28080200 SP 3 42.11750000 0.11388900 0.03651140 9.62837000 0.92081100 0.23715300 2.85332000 -0.00327447 0.81970200 SP 1 0.90566100 SP 1 0.25561100 D 1 1.29200000 F 6-311G** DGauss4.0 5 shells S 6 11427.10000000 0.00180093 1722.35000000 0.01374190 395.74600000 0.06813340 115.13900000 0.23332500 33.60260000 0.58908600 4.91901000 0.29950500 SP 3 55.44410000 0.11453600 0.03546090 12.63230000 0.92051200 0.23745100 3.71756000 -0.00337804 0.82045800 SP 1 1.16545000 SP 1 0.32189200 D 1 1.75000000 Ne 6-311G** DGauss4.0 5 shells S 6 13995.70000000 0.00183276 2117.10000000 0.01388270 490.42500000 0.06806870 143.83300000 0.23132800 41.92650000 0.58589000 6.15684000 0.30588300 SP 3 69.12110000 0.11914900 0.03565740 15.83500000 0.91737500 0.23947700 4.67326000 -0.00405839 0.81846100 SP 1 1.45756000 SP 1 0.39705700 D 1 2.30400000 Na 6-311G** DGauss4.0 12 shells S 6 36166.40000000 0.00103200 5372.58000000 0.00807100 1213.21000000 0.04212900 339.62300000 0.16978900 109.55300000 0.51462100 38.77730000 0.37981700 S 3 38.77730000 0.37476200 14.57590000 0.57576900 5.26993000 0.11293300 S 1 1.82777000 S 1 0.61994800 S 1 0.05724000 S 1 0.02404800 P 4 144.64500000 1.00000000 33.90740000 1.00000000 10.62850000 1.00000000 3.82389000 1.00000000 P 2 1.44429000 0.01148500 0.55262100 0.08238300 P 1 0.18872000 P 1 0.04650100 P 1 0.01628500 D 1 0.17500000 Mg 6-311G** DGauss4.0 12 shells S 6 43866.50000000 0.00091800 6605.37000000 0.00704700 1513.26000000 0.03594100 432.31700000 0.14146100 142.14900000 0.42676400 51.39830000 0.49797500 S 3 51.39830000 0.25135500 19.91960000 0.61867100 8.02474000 0.18841700 S 1 2.50817000 S 1 0.87153100 S 1 0.10818800 S 1 0.04013000 P 4 193.85400000 1.00000000 45.44200000 1.00000000 14.18640000 1.00000000 5.05751000 1.00000000 P 2 1.88861000 0.01018800 0.72265200 0.07536000 P 1 0.23641700 P 1 0.09335800 P 1 0.03480900 D 1 0.17500000 Al 6-311G** DGauss4.0 12 shells S 6 54866.48900000 0.00083900 8211.76650000 0.00652700 1866.17610000 0.03366600 531.12934000 0.13290200 175.11797000 0.40126600 64.00550000 0.53133800 S 3 64.00550000 0.20230500 25.29250700 0.62479000 10.53491000 0.22743900 S 1 3.20671100 S 1 1.15255500 S 1 0.17667800 S 1 0.65237000 P 4 259.28362000 1.00000000 61.07687000 1.00000000 19.30323700 1.00000000 7.01088200 1.00000000 P 2 2.67386500 0.00944800 1.03659600 0.07097400 P 1 0.31681900 P 1 0.11425700 P 1 0.04139700 D 1 0.32500000 Si 6-311G** DGauss4.0 12 shells S 6 69379.23000000 0.00075700 10354.94000000 0.00593200 2333.87960000 0.03108800 657.14295000 0.12496700 214.30113000 0.38689700 77.62916800 0.55488800 S 3 77.62916800 0.17788100 30.63080700 0.62776500 12.80129500 0.24762300 S 1 3.92686600 S 1 1.45234300 S 1 0.25623400 S 1 0.09427900 P 4 335.48319000 1.00000000 78.90036600 1.00000000 24.98815000 1.00000000 9.21971100 1.00000000 P 2 3.62114000 0.00886600 1.45131000 0.06829900 P 1 0.50497700 P 1 0.18631700 P 1 0.06543200 D 1 0.45000000 P 6-311G** DGauss4.0 12 shells S 6 77492.40000000 0.00078100 11605.80000000 0.00606800 2645.96000000 0.03116000 7549.76000000 0.12343100 248.75500000 0.37820900 91.15650000 0.56326200 S 3 91.15650000 0.16025500 36.22570000 0.62764700 15.21130000 0.26384900 S 1 4.79417000 S 1 1.80793000 S 1 0.35681600 S 1 0.11478300 P 4 384.84300000 1.00000000 90.55210000 1.00000000 29.13390000 1.00000000 10.88620000 1.00000000 P 2 4.35259000 0.00920600 1.77706000 0.06987400 P 1 0.69700500 P 1 0.25353200 P 1 0.06849300 D 1 0.55000000 S 6-311G** DGauss4.0 12 shells S 6 93413.40000000 0.00074300 13961.70000000 0.00579300 3169.91000000 0.02995400 902.45600000 0.11902800 297.15800000 0.36843200 108.70200000 0.57729900 S 3 108.70200000 0.14318600 43.15530000 0.62446500 18.10790000 0.28336600 S 1 5.56009000 S 1 2.13183000 S 1 0.42040300 S 1 0.13604500 P 4 495.04000000 1.00000000 117.22100000 1.00000000 37.77490000 1.00000000 14.05840000 1.00000000 P 2 5.56574000 0.00830900 2.26297000 0.06402400 P 1 0.80799400 P 1 0.27746000 P 1 0.07714100 D 1 0.65000000 Cl 6-311G** DGauss4.0 12 shells S 6 105819.00000000 0.00073800 15872.00000000 0.00571800 3619.65000000 0.02949500 1030.80000000 0.11728600 339.90800000 0.36294900 124.53800000 0.58414900 S 3 124.53800000 0.13417700 49.51350000 0.62425000 20.80560000 0.29175600 S 1 6.58346000 S 1 2.56468000 S 1 0.55976300 S 1 0.18327300 P 5 589.77600000 1.00000000 139.84900000 1.00000000 45.14130000 1.00000000 16.87330000 1.00000000 6.74110000 0.00239100 P 2 6.74110000 0.01850400 2.77152000 0.08137700 P 1 1.02387000 P 1 0.38136800 P 1 0.10943700 D 1 0.75000000 Ar 6-311G** DGauss4.0 12 shells S 6 118022.38000000 0.00074700 17683.54100000 0.00579000 4027.76570000 0.02991900 1145.39770000 0.11920600 377.16375000 0.36902800 138.15969000 0.57645900 S 3 138.15969000 0.14392700 54.98911700 0.62293800 23.17066700 0.28396400 S 1 7.37786000 S 1 2.92368800 S 1 0.65040500 S 1 0.23282500 P 5 663.06201000 1.00000000 157.09281000 1.00000000 50.23110000 1.00000000 18.63534500 1.00000000 7.44653700 0.00308200 P 2 7.44653700 0.02416500 3.09569800 0.10822300 P 1 1.10646300 P 1 0.41560100 P 1 0.14544900 D 1 0.85000000 # # # P1 # Charge Density # Gaussian Basis Sets # # H P1 DGauss4.0 3 shells S 1 16.00000000 S 1 1.60000000 S 1 0.32000000 He P1 DGauss4.0 3 shells S 1 30.00000000 S 1 3.00000000 S 1 0.60000000 Li P1 DGauss4.0 7 shells S 1 300.00000000 S 1 60.00000000 S 1 15.00000000 S 1 3.80000000 SPD 1 1.20000000 SPD 1 0.24000000 SPD 1 0.06000000 Be P1 DGauss4.0 7 shells S 1 666.00000000 S 1 133.00000000 S 1 33.30000000 S 1 8.30000000 SPD 1 2.60000000 SPD 1 0.52000000 SPD 1 0.13000000 B P1 DGauss4.0 7 shells S 1 1024.00000000 S 1 205.00000000 S 1 51.00000000 S 1 12.80000000 SPD 1 3.20000000 SPD 1 0.80000000 SPD 1 0.20000000 C P1 DGauss4.0 7 shells S 1 1520.00000000 S 1 304.00000000 S 1 76.00000000 S 1 19.00000000 SPD 1 6.00000000 SPD 1 1.20000000 SPD 1 0.30000000 N P1 DGauss4.0 7 shells S 1 2250.00000000 S 1 450.00000000 S 1 112.60000000 S 1 28.20000000 SPD 1 8.80000000 SPD 1 1.76000000 SPD 1 0.44000000 O P1 DGauss4.0 7 shells S 1 2860.00000000 S 1 573.00000000 S 1 143.00000000 S 1 35.80000000 SPD 1 11.20000000 SPD 1 2.24000000 SPD 1 0.56000000 F P1 DGauss4.0 7 shells S 1 3680.00000000 S 1 737.00000000 S 1 184.00000000 S 1 46.00000000 SPD 1 14.40000000 SPD 1 2.88000000 SPD 1 0.72000000 Ne P1 DGauss4.0 7 shells S 1 4560.00000000 S 1 912.00000000 S 1 228.00000000 S 1 57.00000000 SPD 1 17.80000000 SPD 1 3.56000000 SPD 1 0.89000000 Na P1 DGauss4.0 9 shells S 1 4900.00000000 S 1 976.00000000 S 1 244.00000000 S 1 61.00000000 S 1 15.40000000 SPD 1 4.80000000 SPD 1 0.96000000 SPD 1 0.24000000 SPD 1 0.06000000 Mg P1 DGauss4.0 9 shells S 1 6560.00000000 S 1 1312.00000000 S 1 328.00000000 S 1 82.00000000 S 1 20.50000000 SPD 1 6.40000000 SPD 1 1.28000000 SPD 1 0.32000000 SPD 1 0.08000000 Al P1 DGauss4.0 9 shells S 1 9040.00000000 S 1 1808.00000000 S 1 452.00000000 S 1 113.00000000 S 1 28.20000000 SPD 1 8.80000000 SPD 1 1.76000000 SPD 1 0.44000000 SPD 1 0.11000000 Si P1 DGauss4.0 9 shells S 1 13100.00000000 S 1 2621.00000000 S 1 655.00000000 S 1 160.00000000 S 1 41.00000000 SPD 1 13.00000000 SPD 1 2.56000000 SPD 1 0.64000000 SPD 1 0.16000000 P P1 DGauss4.0 9 shells S 1 16380.00000000 S 1 3277.00000000 S 1 820.00000000 S 1 205.00000000 S 1 51.00000000 SPD 1 16.00000000 SPD 1 3.20000000 SPD 1 0.80000000 SPD 1 0.20000000 S P1 DGauss4.0 9 shells S 1 18880.00000000 S 1 3776.00000000 S 1 944.00000000 S 1 236.00000000 S 1 60.00000000 SPD 1 18.50000000 SPD 1 3.70000000 SPD 1 0.92000000 SPD 1 0.23000000 Cl P1 DGauss4.0 9 shells S 1 23760.00000000 S 1 4751.00000000 S 1 1188.00000000 S 1 297.00000000 S 1 74.20000000 SPD 1 23.20000000 SPD 1 4.64000000 SPD 1 1.16000000 SPD 1 0.29000000 Ar P1 DGauss4.0 9 shells S 1 28672.00000000 S 1 5734.00000000 S 1 1434.00000000 S 1 358.00000000 S 1 90.00000000 SPD 1 28.00000000 SPD 1 5.60000000 SPD 1 1.40000000 SPD 1 0.35000000