ALUMINUM [Ne]3s(2)3d(1) 2D (743/7/3) Nuclear Charge = 13.00 Symmetry Species S P D Number of CGTFs 3 1 1 Number of Closed Shells 3 1 0 Number of Open Shells 0 0 1 Open Shell Occupation Numbers 0 0 1 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K220 = -1.80000000000000D+00 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 ### Total Energy = -241.7235571802 Virial Ratio = -1.9999998563 Kinetic Energy = 241.7235919078 Potential Energy = -483.4471490880 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 31593.9602174 4739.5892966 1078.6078914 304.9904504 98.9779846 Expnt.= 35.1596426 12.8393858 Coeff.= .0007019 .0054179 .0276676 .1059045 .2886774 Coeff.= .4656657 .2549419 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 81.7519403 24.5312654 3.1381526 1.1102763 Coeff.= -.0188671 -.0978622 .5543864 .5319285 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 1.2955524 .1732659 .0711401 Coeff.= -.1622661 .7190374 .3781480 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 405.8453666 95.9591697 30.5075266 11.2073907 4.3899414 Expnt.= 1.7414266 .6699462 Coeff.= .0019009 .0151083 .0697209 .2075831 .3817680 Coeff.= .4031904 .1489668 CGTF# 5: Type = 3d Primitives = 3 Expnt.= .1652195 .0347487 .0107575 Coeff.= .0846690 .4277294 .6703979 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -58.6890640 -5.0959920 -.5317793 CGTF# 1 .9981372 -.2699368 .0639539 CGTF# 2 .0072576 1.0310666 -.3053285 CGTF# 3 -.0008346 .0108187 1.0398262 P Symmetry 2P Orbital Energy = -3.4016731 CGTF# 4 1.0000000 D Symmetry 3D Orbital Energy = -.0575200 CGTF# 5 1.0000000 ======================================================================== Silicon [Ne]3s(2)3p(1)3d(1) 3F (743/74/3) Nuclear Charge = 14.00 Symmetry Species S P D Number of CGTFs 3 2 1 Number of Closed Shells 3 1 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 1 1 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -1.66666666666667D+00 K121 = -6.66666666666667D-01 K220 = -1.80000000000000D+00 K112 = 1.33333333333333D-01 K122 = 6.12244897959184D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 RJPD = -5.71428571428571D-02 ### Total Energy = -288.6281245705 Virial Ratio = -1.9999998819 Kinetic Energy = 288.6281586699 Potential Energy = -577.2562832404 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 37070.1813213 5561.0097420 1265.5396714 357.8704408 116.2082191 Expnt.= 41.3095896 15.0983333 Coeff.= .0006930 .0053499 .0273347 .1048046 .2865426 Coeff.= .4655267 .2583025 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 94.3792312 28.5169992 3.7681840 1.3715746 Coeff.= -.0197819 -.1002965 .5562033 .5297537 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 1.7433955 .2399018 .0952938 Coeff.= -.1744215 .7178173 .3871076 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 538.2441506 127.3958246 40.6656540 15.0308096 5.9653777 Expnt.= 2.4175776 .9628906 Coeff.= .0015900 .0128373 .0606909 .1882566 .3660920 Coeff.= .4145812 .1745113 CGTF# 5: Type = 2p Primitives = 4 Expnt.= .4843526 .2032101 .0867268 .0282371 Coeff.= .2431426 .5016245 .3334954 .0484007 CGTF# 6: Type = 3d Primitives = 3 Expnt.= .3449984 .0745467 .0180056 Coeff.= .1295739 .4100816 .7113281 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -69.0163433 -6.3548338 -.6788597 CGTF# 1 .9980208 -.2765605 .0721039 CGTF# 2 .0075391 1.0323567 -.3292619 CGTF# 3 -.0009313 .0113536 1.0461134 P Symmetry 2P 3P Orbital Energy = -4.4526357 -.4360541 CGTF# 4 .9987370 .2523310 CGTF# 5 .0052081 -1.0301065 D Symmetry 3D Orbital Energy = -.0657093 CGTF# 6 1.0000000 ======================================================================= Phosphorus[Ne]3s(2)3p(2)3d(1) 4F (743/74/3) Nuclear Charge = 15.00 Symmetry Species S P D Number of CGTFs 3 2 1 Number of Closed Shells 3 1 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 2 1 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -6.66666666666667D-01 K121 = -2.66666666666667D-01 K220 = -1.80000000000000D+00 K112 = -6.66666666666667D-02 K122 = 1.22448979591837D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 RJPD = 2.85714285714286D-02 ### Total Energy = -340.4038869892 Virial Ratio = -2.0000001949 Kinetic Energy = 340.4038206608 Potential Energy = -680.8077076500 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 42984.2158341 6448.0837789 1467.3997859 414.9707822 134.8161850 Expnt.= 47.9548673 17.5427768 Coeff.= .0006854 .0052921 .0270520 .1038705 .2847255 Coeff.= .4653687 .2611818 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 108.2155563 32.8560749 4.4511326 1.6557357 Coeff.= -.0205176 -.1024410 .5593002 .5266098 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 2.2258388 .3142208 .1243982 Coeff.= -.1842026 .7142435 .3955964 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 657.5776841 155.7004112 49.8003876 18.4665377 7.3748436 Expnt.= 3.0220859 1.2189076 Coeff.= .0014888 .0121145 .0579689 .1829535 .3636919 Coeff.= .4185352 .1758863 CGTF# 5: Type = 2p Primitives = 4 Expnt.= .6576453 .2789873 .1222028 .0449722 Coeff.= .2506588 .4985635 .3282253 .0404087 CGTF# 6: Type = 3d Primitives = 3 Expnt.= .4410611 .0889361 .0197330 Coeff.= .1305594 .3861839 .7464364 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -80.2158252 -7.7501991 -.8670416 CGTF# 1 .9979217 -.2822017 .0787998 CGTF# 2 .0077688 1.0334544 -.3479262 CGTF# 3 -.0010116 .0119354 1.0512355 P Symmetry 2P 3P Orbital Energy = -5.6384879 -.5596298 CGTF# 4 .9984931 .2792658 CGTF# 5 .0056498 -1.0367959 D Symmetry 3D Orbital Energy = -.0658327 CGTF# 6 1.0000000 ======================================================================== Sulfur [Ne]3s(2)3p(3)3d(1) 5D (743/74/3) Nuclear Charge = 16.00 Symmetry Species S P D Number of CGTFs 3 2 1 Number of Closed Shells 3 1 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 3 1 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-07 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -3.33333333333333D-01 K121 = -1.33333333333333D-01 K220 = -1.80000000000000D+00 K112 = -1.33333333333333D-01 K122 = -8.57142857142857D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 ### Total Energy = -397.2214137421 Virial Ratio = -2.0000000516 Kinetic Energy = 397.2213932401 Potential Energy = -794.4428069822 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 49333.1211001 7400.4604454 1684.1374009 476.2805009 154.7985743 Expnt.= 55.0944215 20.1722637 Coeff.= .0006790 .0052427 .0268097 .1030697 .2831646 Coeff.= .4652038 .2636678 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 123.2107953 37.5422216 5.1872688 1.9624949 Coeff.= -.0211193 -.1043261 .5630691 .5229754 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 2.7464197 .3966025 .1575163 Coeff.= -.1918747 .7098119 .4036849 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 787.3872454 186.4890746 59.7451400 22.2134494 8.9164276 Expnt.= 3.6870647 1.5006359 Coeff.= .0014114 .0115558 .0558433 .1787368 .3617447 Coeff.= .4216149 .1770599 CGTF# 5: Type = 2p Primitives = 4 Expnt.= .8512070 .3653382 .1641344 .0678691 Coeff.= .2548295 .4913685 .3243079 .0434521 CGTF# 6: Type = 3d Primitives = 3 Expnt.= .4488037 .0780270 .0169312 Coeff.= .1145529 .3436588 .7910430 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -92.2830290 -9.2786871 -1.0899512 CGTF# 1 .9978371 -.2870667 .0844021 CGTF# 2 .0079576 1.0343985 -.3632573 CGTF# 3 -.0010798 .0125142 1.0555803 P Symmetry 2P 3P Orbital Energy = -6.9556133 -.7137205 CGTF# 4 .9984153 .2992328 CGTF# 5 .0055694 -1.0422775 D Symmetry 3D Orbital Energy = -.0611479 CGTF# 6 1.0000000 =========================================================================== Chlorine [Ne]3s(2)3p(4)3d(1) 4F (743/74/3) Nuclear Charge = 17.00 Symmetry Species S P D Number of CGTFs 3 2 1 Number of Closed Shells 3 1 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 4 1 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -1.66666666666667D-01 K121 = -6.66666666666667D-02 K220 = -1.80000000000000D+00 K112 = -1.66666666666667D-02 K122 = -4.28571428571429D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 RJPD = -1.42857142857143D-02 ### Total Energy = -459.0915350749 Virial Ratio = -1.9999998700 Kinetic Energy = 459.0915947357 Potential Energy = -918.1831298107 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 56128.3230956 8419.7620384 1916.1047279 541.9021082 176.1907011 Expnt.= 62.7405488 22.9911839 Coeff.= .0006732 .0051988 .0265941 .1023541 .2817630 Coeff.= .4650389 .2659053 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 139.3225556 42.5681841 5.9793043 2.2933916 Coeff.= -.0216271 -.1060141 .5668886 .5193918 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 3.3110659 .4885151 .1934222 Coeff.= -.1983746 .7077190 .4094410 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 925.2356474 219.1807629 70.3073464 26.1971604 10.5580747 Expnt.= 4.3989991 1.8019420 Coeff.= .0013565 .0111603 .0543611 .1759024 .3608933 Coeff.= .4236505 .1769282 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 1.0860741 .4651436 .2096137 .0930158 Coeff.= .2516595 .4698815 .3374805 .0609933 CGTF# 6: Type = 3d Primitives = 3 Expnt.= .3810372 .0537213 .0133133 Coeff.= .0796124 .3357415 .7901114 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -105.2293081 -10.9478377 -1.3416983 CGTF# 1 .9977624 -.2913427 -.0893233 CGTF# 2 .0081203 1.0352249 .3768024 CGTF# 3 -.0011399 .0130589 -1.0595356 P Symmetry 2P 3P Orbital Energy = -8.4113264 -.8106511 CGTF# 4 .9981063 .3134940 CGTF# 5 .0063815 -1.0461615 D Symmetry 3D Orbital Energy = -.0576486 CGTF# 6 1.0000000 ========================================================================= ARGON [Ne]3s(2)3p(5)3d(1) 3F (743/74/3) Nuclear Charge = 18.00 Symmetry Species S P D Number of CGTFs 3 2 1 Number of Closed Shells 3 1 0 Number of Open Shells 0 1 1 Open Shell Occupation Numbers 0 5 1 Maximum iteration in SCF = 999 SCF convergence threshold for coefficients = 1.00D-08 Maximum iteration in Jacobi = 999 Convergence threshold in Jacobi = 1.00D-20 Accuracy of LN(Zeta) & Cntr.Coeff. when optimized = 1.00D-07 Accuracy of Total Energy when optimized = 1.00D-10 * Vector Coupling Coefficients K110 = -6.66666666666667D-02 K121 = -2.66666666666667D-02 K220 = -1.80000000000000D+00 K112 = 5.33333333333333D-03 K122 = -1.71428571428571D-02 K222 = 5.71428571428571D-02 K224 = 5.71428571428571D-02 RJPD = 1.14285714285714D-02 ### Total Energy = -526.3154301009 Virial Ratio = -2.0000002052 Kinetic Energy = 526.3153221207 Potential Energy = -1052.6307522216 * Basis CGTFs CGTF# 1: Type = 1s Primitives = 7 Expnt.= 63354.4618088 9503.6820463 2162.7746318 611.6836493 198.9433081 Expnt.= 70.8772862 25.9942452 Coeff.= .0006683 .0051610 .0264088 .1017392 .2805527 Coeff.= .4648735 .2678446 CGTF# 2: Type = 1s Primitives = 4 Expnt.= 156.5686980 47.9394512 6.8247753 2.6466494 Coeff.= -.0220505 -.1075126 .5709046 .5156706 CGTF# 3: Type = 1s Primitives = 3 Expnt.= 3.9198345 .5875982 .2309350 Coeff.= -.2031910 .7068160 .4134373 CGTF# 4: Type = 2p Primitives = 7 Expnt.= 1074.4975380 254.5857372 81.7534463 30.5188247 12.3433418 Expnt.= 5.1773394 2.1321888 Coeff.= .0013091 .0108147 .0530454 .1733153 .3599087 Coeff.= .4253104 .1774171 CGTF# 5: Type = 2p Primitives = 4 Expnt.= 1.3334073 .5707215 .2559608 .1145835 Coeff.= .2522658 .4611073 .3405433 .0702305 CGTF# 6: Type = 3d Primitives = 3 Expnt.= .3899745 .0517249 .0131374 Coeff.= .0700304 .3389341 .7866848 * SCF Results S Symmetry 1S 2S 3S Orbital Energy = -119.0031176 -12.7093535 -1.5843625 CGTF# 1 .9976986 -.2951000 -.0934607 CGTF# 2 .0082538 1.0359650 .3879912 CGTF# 3 -.0011906 .0135418 -1.0628716 P Symmetry 2P 3P Orbital Energy = -9.9574544 -.9187782 CGTF# 4 .9978005 .3253412 CGTF# 5 .0071705 -1.0494767 D Symmetry 3D Orbital Energy = -.0578435 CGTF# 6 1.0000000