# H H GTH-def2-QZVP 12 2 0 0 7 1 11.478000339908 0.024916243200 3.700758562763 0.079825490000 1.446884268432 0.128862675300 0.716814589696 0.379448894600 0.247918564176 0.324552432600 0.066918004004 0.037148121400 0.021708243634 -0.001125195500 1 0 0 1 1 6.50959430 1.00000000 1 0 0 1 1 1.84124550 1.00000000 1 0 0 1 1 0.59853725 1.00000000 1 0 0 1 1 0.21397624 1.00000000 1 0 0 1 1 0.08031629 1.00000000 1 1 1 1 1 2.29200000 1.00000000 1 1 1 1 1 0.83800000 1.00000000 1 1 1 1 1 0.29200000 1.00000000 1 2 2 1 1 2.06200000 1.00000000 1 2 2 1 1 0.66200000 1.00000000 1 3 3 1 1 1.39700000 1.00000000 # H H aug-GTH-def2-QZVP 13 2 0 0 7 1 11.478000339908 0.024916243200 3.700758562763 0.079825490000 1.446884268432 0.128862675300 0.716814589696 0.379448894600 0.247918564176 0.324552432600 0.066918004004 0.037148121400 0.021708243634 -0.001125195500 1 0 0 1 1 6.50959430 1.00000000 1 0 0 1 1 1.84124550 1.00000000 1 0 0 1 1 0.59853725 1.00000000 1 0 0 1 1 0.21397624 1.00000000 1 0 0 1 1 0.08031629 1.00000000 1 1 1 1 1 2.29200000 1.00000000 1 1 1 1 1 0.83800000 1.00000000 1 1 1 1 1 0.29200000 1.00000000 1 2 2 1 1 2.06200000 1.00000000 1 2 2 1 1 0.66200000 1.00000000 1 3 3 1 1 1.39700000 1.00000000 1 0 0 1 1 0.02363000 1.00000000 # H H cFIT3 2 1 0 0 1 1 0.11329 1.0 1 0 0 2 1 0.55125 4.93597199937744246512 3.58503 1.0 # H H cpFIT3 3 1 0 0 1 1 0.11329 1.0 1 0 0 2 1 0.55125 4.93597199937744246512 3.58503 1.0 1 1 1 1 1 1.00000000 1.00000000 # H H aug-cFIT3 3 1 0 0 1 1 0.11329 1.0 1 0 0 2 1 0.55125 4.93597199937744246512 3.58503 1.0 1 0 0 1 1 0.0377633 1.0 # H H aug-cpFIT3 4 1 0 0 1 1 0.11329 1.0 1 0 0 2 1 0.55125 4.93597199937744246512 3.58503 1.0 1 0 0 1 1 0.0377633 1.0 1 1 1 1 1 1.00000000 1.00000000 # H H FIT3 3 1 0 0 1 1 0.11329 1.0 1 0 0 1 1 0.55125 1.0 1 0 0 1 1 3.58503 1.0 # H H pFIT3 4 1 0 0 1 1 0.11329 1.0 1 0 0 1 1 0.55125 1.0 1 0 0 1 1 3.58503 1.0 1 1 1 1 1 1.00000000 1.00000000 # H H aug-FIT3 4 1 0 0 1 1 0.11329 1.0 1 0 0 1 1 0.55125 1.0 1 0 0 1 1 3.58503 1.0 1 0 0 1 1 0.0377633 1.0 # H H aug-pFIT3 5 1 0 0 1 1 0.11329 1.0 1 0 0 1 1 0.55125 1.0 1 0 0 1 1 3.58503 1.0 1 1 1 1 1 1.00000000 1.00000000 1 0 0 1 1 0.0377633 1.0 # He He GTH-def2-QZVP 11 2 0 0 4 1 11.042785405048 -0.057709039524 2.784477928537 -0.186997538114 0.777508803064 -0.356165765185 0.222222544418 -0.270871722171 1 0 0 1 1 3.57255745 0.16170512 1 0 0 1 1 1.24294160 1.00000000 1 0 0 1 1 0.44807669 1.00000000 1 0 0 1 1 0.16411579 1.00000000 1 1 1 1 1 5.99400000 1.00000000 1 1 1 1 1 1.74500000 1.00000000 1 1 1 1 1 0.56000000 1.00000000 1 2 2 1 1 4.29900000 1.00000000 1 2 2 1 1 1.22300000 1.00000000 1 3 3 1 1 2.68000000 1.00000000 # He He cFIT3 2 1 0 0 1 1 0.31337 1.0 1 0 0 2 1 1.47706 3.39487576369235233287 7.95844 1.0 # He He cpFIT3 3 1 0 0 1 1 0.31337 1.0 1 0 0 2 1 1.47706 3.39487576369235233287 7.95844 1.0 1 1 1 1 1 1.45000000 1.00000000 # He He FIT3 3 1 0 0 1 1 0.31337 1.0 1 0 0 1 1 1.47706 1.0 1 0 0 1 1 7.95844 1.0 # He He pFIT3 4 1 0 0 1 1 0.31337 1.0 1 0 0 1 1 1.47706 1.0 1 0 0 1 1 7.95844 1.0 1 1 1 1 1 1.45000000 1.00000000 # Li Li GTH-def2-QZVP 15 2 0 0 5 2 7.133127574876 0.277443782336 0.081564852833 1.999997046722 0.418209986449 0.163120764751 0.612030939985 0.305912589369 0.178229873051 0.084366737836 0.210640845338 -0.467205177084 0.032613166298 0.112523830865 -0.297593804585 1 0 0 1 1 2.60270439 1.00000000 1 0 0 1 1 1.08972454 1.00000000 1 0 0 1 1 0.46067471 1.00000000 1 0 0 1 1 0.09661717 1.00000000 1 0 0 1 1 0.04591545 1.00000000 1 0 0 1 1 0.02114005 1.00000000 1 1 1 1 1 0.65003043 0.04761412 1 1 1 1 1 0.16941671 0.21001138 1 1 1 1 1 0.05573234 1.00000000 1 1 1 1 1 0.02048996 1.00000000 1 1 1 1 1 3.32700000 1.00000000 1 2 2 1 1 0.23000000 1.00000000 1 2 2 1 1 0.07570000 1.00000000 1 3 3 1 1 0.13500000 1.00000000 # Li Li cFIT3 2 1 0 0 1 1 0.04424 1.0 1 0 0 3 2 0.63103 0.79876867120013361756 0.55342089527597959631 2.06717 1.11085222814203010699 1.0 7.20756 1.0 1.23697433107521992390 # Li Li cpFIT3 3 1 0 0 1 1 0.04424 1.0 1 0 0 3 2 0.63103 0.79876867120013361756 0.55342089527597959631 2.06717 1.11085222814203010699 1.0 7.20756 1.0 1.23697433107521992390 1 1 1 1 1 0.33000000 1.00000000 # Li Li FIT3 4 1 0 0 1 1 0.04424 1.0 1 0 0 1 1 0.63103 1.0 1 0 0 1 1 2.06717 1.0 1 0 0 1 1 7.20756 1.0 # Li Li pFIT3 5 1 0 0 1 1 0.04424 1.0 1 0 0 1 1 0.63103 1.0 1 0 0 1 1 2.06717 1.0 1 0 0 1 1 7.20756 1.0 1 1 1 1 1 0.33000000 1.00000000 # Be Be GTH-def2-QZVP 14 2 0 0 6 2 14.927410410930 -0.101692281035 0.108892279587 6.934611958494 -0.211895541408 0.237670602277 2.222208384565 -0.279935231472 0.429698556888 0.732913986617 -0.091068265926 0.213557818158 0.225007132266 -0.115295308010 -0.652182396204 0.074144067364 -0.173251908170 -0.905622978118 1 0 0 1 1 6.62363542 0.80000038 1 0 0 1 1 2.22895950 1.00000000 1 0 0 1 1 0.95302433 1.00000000 1 0 0 1 1 0.24651602 1.00000000 1 0 0 1 1 0.10153895 1.00000000 1 0 0 1 1 0.04155137 1.00000000 1 1 1 4 1 14.09978945 0.00385089 3.18031885 0.02415238 0.90489220 0.09792693 0.30411586 0.29470380 1 1 1 1 1 0.11302607 1.00000000 1 1 1 1 1 0.04283173 1.00000000 1 1 1 1 1 6.40000000 1.00000000 1 2 2 1 1 0.36000000 1.00000000 1 2 2 1 1 0.09000000 1.00000000 1 3 3 1 1 0.29000000 1.00000000 # Be Be cFIT3 2 1 0 0 1 1 0.10746 1.0 1 0 0 3 2 1.19989 0.91329286599300962823 0.85733554449696947053 3.64586 1.09603160086517181782 1.0 11.85065 1.0 1.06920825056139889853 # Be Be cpFIT3 3 1 0 0 1 1 0.10746 1.0 1 0 0 3 2 1.19989 0.91329286599300962823 0.85733554449696947053 3.64586 1.09603160086517181782 1.0 11.85065 1.0 1.06920825056139889853 1 1 1 1 1 0.43000000 1.00000000 # Be Be FIT3 4 1 0 0 1 1 0.10746 1.0 1 0 0 1 1 1.19989 1.0 1 0 0 1 1 3.64586 1.0 1 0 0 1 1 11.85065 1.0 # Be Be pFIT3 5 1 0 0 1 1 0.10746 1.0 1 0 0 1 1 1.19989 1.0 1 0 0 1 1 3.64586 1.0 1 0 0 1 1 11.85065 1.0 1 1 1 1 1 0.43000000 1.00000000 # B B GTH-def2-QZVP 17 2 0 1 4 1 1 3.053444073497 0.142389531583 -0.124774394633 0.915483968316 0.070304308347 -0.383517801425 0.329920053516 -0.657626233726 -0.645201457411 0.101655384143 -0.417625483973 -0.369557407831 1 0 0 1 1 3.60040914 1.00000000 1 0 0 1 1 1.56170237 1.00000000 1 0 0 1 1 0.44997371 1.00000000 1 0 0 1 1 0.18075230 1.00000000 1 0 0 1 1 0.07159670 1.00000000 1 1 1 1 1 1.85083507 0.10432358 1 1 1 1 1 0.72206783 0.26164138 1 1 1 1 1 0.29491018 1.00000000 1 1 1 1 1 0.12201142 1.00000000 1 1 1 1 1 0.04986539 1.00000000 1 2 2 1 1 1.11000000 1.00000000 1 2 2 1 1 0.40200000 1.00000000 1 2 2 1 1 0.14500000 1.00000000 1 3 3 1 1 0.88200000 1.00000000 1 3 3 1 1 0.31100000 1.00000000 1 4 4 1 1 0.67300000 1.00000000 # B B cFIT3 4 1 0 0 1 1 0.09303 1.0 1 0 0 2 1 0.28435 -4.47450063435704858961 2.87331 1.0 1 1 1 1 1 0.09166 1.0 1 1 1 2 1 0.40340 3.38692383473683600315 1.90898 1.0 # B B cpFIT3 5 1 0 0 1 1 0.09303 1.0 1 0 0 2 1 0.28435 -4.47450063435704858961 2.87331 1.0 1 1 1 1 1 0.09166 1.0 1 1 1 2 1 0.40340 3.38692383473683600315 1.90898 1.0 1 2 2 1 1 0.70000000 1.00000000 # B B FIT3 6 1 0 0 1 1 0.09303 1.0 1 0 0 1 1 0.28435 1.0 1 0 0 1 1 2.87331 1.0 1 1 1 1 1 0.09166 1.0 1 1 1 1 1 0.40340 1.0 1 1 1 1 1 1.90898 1.0 # B B pFIT3 7 1 0 0 1 1 0.09303 1.0 1 0 0 1 1 0.28435 1.0 1 0 0 1 1 2.87331 1.0 1 1 1 1 1 0.09166 1.0 1 1 1 1 1 0.40340 1.0 1 1 1 1 1 1.90898 1.0 1 2 2 1 1 0.70000000 1.00000000 # C C GTH-def2-QZVP 17 2 0 1 7 1 1 6.132624767898 -0.105576563700 0.035098108400 2.625196064782 -0.174866621100 0.114197930900 1.045456957247 0.064464981400 0.215908137300 0.478316330874 0.830447035300 0.355929151000 0.178617414302 0.371911373800 0.271541842000 0.075144725465 0.006174464000 0.056256557700 0.030286753006 0.008966477300 0.004998059700 1 0 0 1 1 5.24039575 1.00000000 1 0 0 1 1 2.29050224 1.00000000 1 0 0 1 1 0.69673283 1.00000000 1 0 0 1 1 0.27599337 1.00000000 1 0 0 1 1 0.10739884 1.00000000 1 1 1 1 1 2.84070018 1.00000000 1 1 1 1 1 1.12271373 1.00000000 1 1 1 1 1 0.46050726 1.00000000 1 1 1 1 1 0.18937531 1.00000000 1 1 1 1 1 0.07598379 1.00000000 1 2 2 1 1 1.84800000 1.00000000 1 2 2 1 1 0.64900000 1.00000000 1 2 2 1 1 0.22800000 1.00000000 1 3 3 1 1 1.41900000 1.00000000 1 3 3 1 1 0.48500000 1.00000000 1 4 4 1 1 1.01100000 1.00000000 # C C aug-GTH-def2-QZVP 19 2 0 1 7 1 1 6.132624767898 -0.105576563700 0.035098108400 2.625196064782 -0.174866621100 0.114197930900 1.045456957247 0.064464981400 0.215908137300 0.478316330874 0.830447035300 0.355929151000 0.178617414302 0.371911373800 0.271541842000 0.075144725465 0.006174464000 0.056256557700 0.030286753006 0.008966477300 0.004998059700 1 0 0 1 1 5.24039575 1.00000000 1 0 0 1 1 2.29050224 1.00000000 1 0 0 1 1 0.69673283 1.00000000 1 0 0 1 1 0.27599337 1.00000000 1 0 0 1 1 0.10739884 1.00000000 1 1 1 1 1 2.84070018 1.00000000 1 1 1 1 1 1.12271373 1.00000000 1 1 1 1 1 0.46050726 1.00000000 1 1 1 1 1 0.18937531 1.00000000 1 1 1 1 1 0.07598379 1.00000000 1 2 2 1 1 1.84800000 1.00000000 1 2 2 1 1 0.64900000 1.00000000 1 2 2 1 1 0.22800000 1.00000000 1 3 3 1 1 1.41900000 1.00000000 1 3 3 1 1 0.48500000 1.00000000 1 4 4 1 1 1.01100000 1.00000000 1 0 0 1 1 0.04145000 1.00000000 1 1 1 1 1 0.03218000 1.00000000 # C C cFIT3 4 1 0 0 1 1 0.14349 1.0 1 0 0 2 1 0.45084 -4.34472738561060012330 4.42095 1.0 1 1 1 1 1 0.15215 1.0 1 1 1 2 1 0.67082 3.15327551231188074610 3.05390 1.0 # C C cpFIT3 5 1 0 0 1 1 0.14349 1.0 1 0 0 2 1 0.45084 -4.34472738561060012330 4.42095 1.0 1 1 1 1 1 0.15215 1.0 1 1 1 2 1 0.67082 3.15327551231188074610 3.05390 1.0 1 2 2 1 1 0.80000000 1.00000000 # C C aug-cFIT3 6 1 0 0 1 1 0.14349 1.0 1 0 0 2 1 0.45084 -4.34472738561060012330 4.42095 1.0 1 1 1 1 1 0.15215 1.0 1 1 1 2 1 0.67082 3.15327551231188074610 3.05390 1.0 1 0 0 1 1 0.04783 1.0 1 1 1 1 1 0.050717 1.0 # C C aug-cpFIT3 7 1 0 0 1 1 0.14349 1.0 1 0 0 2 1 0.45084 -4.34472738561060012330 4.42095 1.0 1 1 1 1 1 0.15215 1.0 1 1 1 2 1 0.67082 3.15327551231188074610 3.05390 1.0 1 0 0 1 1 0.04783 1.0 1 1 1 1 1 0.050717 1.0 1 2 2 1 1 0.80000000 1.00000000 # C C FIT3 6 1 0 0 1 1 0.14349 1.0 1 0 0 1 1 0.45084 1.0 1 0 0 1 1 4.42095 1.0 1 1 1 1 1 0.15215 1.0 1 1 1 1 1 0.67082 1.0 1 1 1 1 1 3.05390 1.0 # C C pFIT3 7 1 0 0 1 1 0.14349 1.0 1 0 0 1 1 0.45084 1.0 1 0 0 1 1 4.42095 1.0 1 1 1 1 1 0.15215 1.0 1 1 1 1 1 0.67082 1.0 1 1 1 1 1 3.05390 1.0 1 2 2 1 1 0.80000000 1.00000000 # C C aug-FIT3 8 1 0 0 1 1 0.14349 1.0 1 0 0 1 1 0.45084 1.0 1 0 0 1 1 4.42095 1.0 1 1 1 1 1 0.15215 1.0 1 1 1 1 1 0.67082 1.0 1 1 1 1 1 3.05390 1.0 1 0 0 1 1 0.04783 1.0 1 1 1 1 1 0.050717 1.0 # C C aug-pFIT3 9 1 0 0 1 1 0.14349 1.0 1 0 0 1 1 0.45084 1.0 1 0 0 1 1 4.42095 1.0 1 1 1 1 1 0.15215 1.0 1 1 1 1 1 0.67082 1.0 1 1 1 1 1 3.05390 1.0 1 2 2 1 1 0.80000000 1.00000000 1 0 0 1 1 0.04783 1.0 1 1 1 1 1 0.050717 1.0 # N N GTH-def2-QZVP 17 2 0 1 7 1 1 9.042730397298 -0.057711157700 0.031469526900 3.882224940673 -0.121876730300 0.109126355100 1.512880320070 0.094844857800 0.238123330300 0.586630738140 0.558583487700 0.376105481500 0.222851091943 0.346456981000 0.249727365300 0.084582888713 0.031196738600 0.054673928900 0.039193834928 0.010393976200 -0.000181794900 1 0 0 1 1 7.12925880 1.00000000 1 0 0 1 1 3.13243049 1.00000000 1 0 0 1 1 0.98755779 1.00000000 1 0 0 1 1 0.38765721 1.00000000 1 0 0 1 1 0.14909883 1.00000000 1 1 1 1 1 4.09003052 1.00000000 1 1 1 1 1 1.62205731 1.00000000 1 1 1 1 1 0.66442262 1.00000000 1 1 1 1 1 0.27099770 1.00000000 1 1 1 1 1 0.10688750 1.00000000 1 2 2 1 1 2.83700000 1.00000000 1 2 2 1 1 0.96800000 1.00000000 1 2 2 1 1 0.33500000 1.00000000 1 3 3 1 1 2.02700000 1.00000000 1 3 3 1 1 0.68500000 1.00000000 1 4 4 1 1 1.42700000 1.00000000 # N N aug-GTH-def2-QZVP 19 2 0 1 7 1 1 9.042730397298 -0.057711157700 0.031469526900 3.882224940673 -0.121876730300 0.109126355100 1.512880320070 0.094844857800 0.238123330300 0.586630738140 0.558583487700 0.376105481500 0.222851091943 0.346456981000 0.249727365300 0.084582888713 0.031196738600 0.054673928900 0.039193834928 0.010393976200 -0.000181794900 1 0 0 1 1 7.12925880 1.00000000 1 0 0 1 1 3.13243049 1.00000000 1 0 0 1 1 0.98755779 1.00000000 1 0 0 1 1 0.38765721 1.00000000 1 0 0 1 1 0.14909883 1.00000000 1 1 1 1 1 4.09003052 1.00000000 1 1 1 1 1 1.62205731 1.00000000 1 1 1 1 1 0.66442262 1.00000000 1 1 1 1 1 0.27099770 1.00000000 1 1 1 1 1 0.10688750 1.00000000 1 2 2 1 1 2.83700000 1.00000000 1 2 2 1 1 0.96800000 1.00000000 1 2 2 1 1 0.33500000 1.00000000 1 3 3 1 1 2.02700000 1.00000000 1 3 3 1 1 0.68500000 1.00000000 1 4 4 1 1 1.42700000 1.00000000 1 0 0 1 1 0.05464000 1.00000000 1 1 1 1 1 0.04402000 1.00000000 # N N cFIT3 4 1 0 0 1 1 0.20270 1.0 1 0 0 2 1 0.65119 -4.28678356318662601154 6.29509 1.0 1 1 1 1 1 0.22513 1.0 1 1 1 2 1 0.99770 3.02025008070573619534 4.44720 1.0 # N N cpFIT3 5 1 0 0 1 1 0.20270 1.0 1 0 0 2 1 0.65119 -4.28678356318662601154 6.29509 1.0 1 1 1 1 1 0.22513 1.0 1 1 1 2 1 0.99770 3.02025008070573619534 4.44720 1.0 1 2 2 1 1 0.90000000 1.00000000 # N N aug-cFIT3 6 1 0 0 1 1 0.20270 1.0 1 0 0 2 1 0.65119 -4.28678356318662601154 6.29509 1.0 1 1 1 1 1 0.22513 1.0 1 1 1 2 1 0.99770 3.02025008070573619534 4.44720 1.0 1 0 0 1 1 0.067567 1.0 1 1 1 1 1 0.075043 1.0 # N N aug-cpFIT3 7 1 0 0 1 1 0.20270 1.0 1 0 0 2 1 0.65119 -4.28678356318662601154 6.29509 1.0 1 1 1 1 1 0.22513 1.0 1 1 1 2 1 0.99770 3.02025008070573619534 4.44720 1.0 1 0 0 1 1 0.067567 1.0 1 1 1 1 1 0.075043 1.0 1 2 2 1 1 0.90000000 1.00000000 # N N FIT3 6 1 0 0 1 1 0.20270 1.0 1 0 0 1 1 0.65119 1.0 1 0 0 1 1 6.29509 1.0 1 1 1 1 1 0.22513 1.0 1 1 1 1 1 0.99770 1.0 1 1 1 1 1 4.44720 1.0 # N N pFIT3 7 1 0 0 1 1 0.20270 1.0 1 0 0 1 1 0.65119 1.0 1 0 0 1 1 6.29509 1.0 1 1 1 1 1 0.22513 1.0 1 1 1 1 1 0.99770 1.0 1 1 1 1 1 4.44720 1.0 1 2 2 1 1 0.90000000 1.00000000 # N N aug-FIT3 8 1 0 0 1 1 0.20270 1.0 1 0 0 1 1 0.65119 1.0 1 0 0 1 1 6.29509 1.0 1 1 1 1 1 0.22513 1.0 1 1 1 1 1 0.99770 1.0 1 1 1 1 1 4.44720 1.0 1 0 0 1 1 0.067567 1.0 1 1 1 1 1 0.075043 1.0 # N N aug-pFIT3 9 1 0 0 1 1 0.20270 1.0 1 0 0 1 1 0.65119 1.0 1 0 0 1 1 6.29509 1.0 1 1 1 1 1 0.22513 1.0 1 1 1 1 1 0.99770 1.0 1 1 1 1 1 4.44720 1.0 1 2 2 1 1 0.90000000 1.00000000 1 0 0 1 1 0.067567 1.0 1 1 1 1 1 0.075043 1.0 # O O GTH-def2-QZVP 17 2 0 1 7 1 1 12.015954705512 -0.060190841200 0.036543638800 5.108150287385 -0.129597923300 0.120927648700 2.048398039874 0.118175889400 0.251093670300 0.832381575582 0.462964485000 0.352639910300 0.352316246455 0.450353782600 0.294708645200 0.142977330880 0.092715833600 0.173039869300 0.046760918300 -0.000255945800 0.009726110600 1 0 0 1 1 9.28228246 1.00000000 1 0 0 1 1 4.09477285 1.00000000 1 0 0 1 1 1.32553491 1.00000000 1 0 0 1 1 0.51877231 1.00000000 1 0 0 1 1 0.19772676 1.00000000 1 1 1 1 1 5.24223718 1.00000000 1 1 1 1 1 2.07924186 1.00000000 1 1 1 1 1 0.84282371 1.00000000 1 1 1 1 1 0.33617695 1.00000000 1 1 1 1 1 0.12863998 1.00000000 1 2 2 1 1 3.77500000 1.00000000 1 2 2 1 1 1.30000000 1.00000000 1 2 2 1 1 0.44400000 1.00000000 1 3 3 1 1 2.66600000 1.00000000 1 3 3 1 1 0.85900000 1.00000000 1 4 4 1 1 1.84600000 1.00000000 # O O aug-GTH-def2-QZVP 13 2 0 1 1 1 1 12.015954705512 1.0 1.0 2 0 1 1 1 1 5.108150287385 1.0 1.0 2 0 1 1 1 1 2.048398039874 1.0 1.0 2 0 1 1 1 1 0.832381575582 1.0 1.0 2 0 1 1 1 1 0.352316246455 1.0 1.0 2 0 1 1 1 1 0.142977330880 1.0 1.0 2 0 1 1 1 1 0.046760918300 1.0 1.0 1 2 2 1 1 3.77500000 1.00000000 1 2 2 1 1 1.30000000 1.00000000 1 2 2 1 1 0.44400000 1.00000000 1 3 3 1 1 2.66600000 1.00000000 1 3 3 1 1 0.85900000 1.00000000 1 4 4 1 1 1.84600000 1.00000000 # O O cFIT3 4 1 0 0 1 1 0.27061 1.0 1 0 0 2 1 0.88493 1.0 8.50409 -0.23485406547006335010 1 1 1 1 1 0.31040 1.0 1 1 1 2 1 1.38256 1.0 6.08264 0.34108818521609718388 # O O cpFIT3 5 1 0 0 1 1 0.27061 1.0 1 0 0 2 1 0.88493 1.0 8.50409 -0.23485406547006335010 1 1 1 1 1 0.31040 1.0 1 1 1 2 1 1.38256 1.0 6.08264 0.34108818521609718388 1 2 2 1 1 1.00000000 1.00000000 # O O aug-cFIT3 6 1 0 0 1 1 0.27061 1.0 1 0 0 2 1 0.88493 1.0 8.50409 -0.23485406547006335010 1 1 1 1 1 0.31040 1.0 1 1 1 2 1 1.38256 1.0 6.08264 0.34108818521609718388 1 0 0 1 1 0.090203 1.0 1 1 1 1 1 0.103467 1.0 # O O aug-cpFIT3 7 1 0 0 1 1 0.27061 1.0 1 0 0 2 1 0.88493 1.0 8.50409 -0.23485406547006335010 1 1 1 1 1 0.31040 1.0 1 1 1 2 1 1.38256 1.0 6.08264 0.34108818521609718388 1 0 0 1 1 0.090203 1.0 1 1 1 1 1 0.103467 1.0 1 2 2 1 1 1.00000000 1.00000000 # O O FIT3 6 1 0 0 1 1 0.27061 1.0 1 0 0 1 1 0.88493 1.0 1 0 0 1 1 8.50409 1.0 1 1 1 1 1 0.31040 1.0 1 1 1 1 1 1.38256 1.0 1 1 1 1 1 6.08264 1.0 # O O pFIT3 7 1 0 0 1 1 0.27061 1.0 1 0 0 1 1 0.88493 1.0 1 0 0 1 1 8.50409 1.0 1 1 1 1 1 0.31040 1.0 1 1 1 1 1 1.38256 1.0 1 1 1 1 1 6.08264 1.0 1 2 2 1 1 1.00000000 1.00000000 # O O aug-FIT3 8 1 0 0 1 1 0.27061 1.0 1 0 0 1 1 0.88493 1.0 1 0 0 1 1 8.50409 1.0 1 1 1 1 1 0.31040 1.0 1 1 1 1 1 1.38256 1.0 1 1 1 1 1 6.08264 1.0 1 0 0 1 1 0.090203 1.0 1 1 1 1 1 0.103467 1.0 # O O aug-pFIT3 9 1 0 0 1 1 0.27061 1.0 1 0 0 1 1 0.88493 1.0 1 0 0 1 1 8.50409 1.0 1 1 1 1 1 0.31040 1.0 1 1 1 1 1 1.38256 1.0 1 1 1 1 1 6.08264 1.0 1 2 2 1 1 1.00000000 1.00000000 1 0 0 1 1 0.090203 1.0 1 1 1 1 1 0.10347 1.0 # F F GTH-def2-QZVP 17 2 0 1 7 1 1 15.025672765127 -0.076135699000 0.043030876500 6.156800581515 -0.145492650600 0.138591822100 2.411456205564 0.195144281500 0.283251574300 0.963986369687 0.553654166300 0.357678749700 0.396229721431 0.454888028100 0.300622862100 0.157658905678 0.078338198300 0.138839114100 0.048130255107 0.002175323600 0.008740274300 1 0 0 1 1 10.81428327 1.00000000 1 0 0 1 1 4.81728868 1.00000000 1 0 0 1 1 1.65593342 1.00000000 1 0 0 1 1 0.64893520 1.00000000 1 0 0 1 1 0.24778105 1.00000000 1 1 1 1 1 6.64574046 1.00000000 1 1 1 1 1 2.63757229 1.00000000 1 1 1 1 1 1.06382172 1.00000000 1 1 1 1 1 0.41932563 1.00000000 1 1 1 1 1 0.15747588 1.00000000 1 2 2 1 1 5.01400000 1.00000000 1 2 2 1 1 1.72500000 1.00000000 1 2 2 1 1 0.58600000 1.00000000 1 3 3 1 1 3.56200000 1.00000000 1 3 3 1 1 1.14800000 1.00000000 1 4 4 1 1 2.37600000 1.00000000 # F F aug-GTH-def2-QZVP 17 2 0 1 7 1 1 15.025672765127 -0.076135699000 0.043030876500 6.156800581515 -0.145492650600 0.138591822100 2.411456205564 0.195144281500 0.283251574300 0.963986369687 0.553654166300 0.357678749700 0.396229721431 0.454888028100 0.300622862100 0.157658905678 0.078338198300 0.138839114100 0.048130255107 0.002175323600 0.008740274300 1 0 0 1 1 10.81428327 1.00000000 1 0 0 1 1 4.81728868 1.00000000 1 0 0 1 1 1.65593342 1.00000000 1 0 0 1 1 0.64893520 1.00000000 1 0 0 1 1 0.24778105 1.00000000 1 1 1 1 1 6.64574046 1.00000000 1 1 1 1 1 2.63757229 1.00000000 1 1 1 1 1 1.06382172 1.00000000 1 1 1 1 1 0.41932563 1.00000000 1 1 1 1 1 0.15747588 1.00000000 1 2 2 1 1 5.01400000 1.00000000 1 2 2 1 1 1.72500000 1.00000000 1 2 2 1 1 0.58600000 1.00000000 1 3 3 1 1 3.56200000 1.00000000 1 3 3 1 1 1.14800000 1.00000000 1 4 4 1 1 2.37600000 1.00000000 # F F cFIT3 4 1 0 0 1 1 0.34721 1.0 1 0 0 2 1 1.15205 1.0 11.04819 -0.23558878701885199725 1 1 1 1 1 0.40801 1.0 1 1 1 2 1 1.82583 1.0 7.96473 0.34853108779095753889 # F F cpFIT3 5 1 0 0 1 1 0.34721 1.0 1 0 0 2 1 1.15205 1.0 11.04819 -0.23558878701885199725 1 1 1 1 1 0.40801 1.0 1 1 1 2 1 1.82583 1.0 7.96473 0.34853108779095753889 1 2 2 1 1 1.10000000 1.00000000 # F F aug-cFIT3 6 1 0 0 1 1 0.34721 1.0 1 0 0 2 1 1.15205 1.0 11.04819 -0.23558878701885199725 1 1 1 1 1 0.40801 1.0 1 1 1 2 1 1.82583 1.0 7.96473 0.34853108779095753889 1 0 0 1 1 0.1157367 1.0 1 1 1 1 1 0.136003 1.0 # F F aug-cpFIT3 7 1 0 0 1 1 0.34721 1.0 1 0 0 2 1 1.15205 1.0 11.04819 -0.23558878701885199725 1 1 1 1 1 0.40801 1.0 1 1 1 2 1 1.82583 1.0 7.96473 0.34853108779095753889 1 0 0 1 1 0.1157367 1.0 1 1 1 1 1 0.136003 1.0 1 2 2 1 1 1.10000000 1.00000000 # F F FIT3 6 1 0 0 1 1 0.34721 1.0 1 0 0 1 1 1.15205 1.0 1 0 0 1 1 11.04819 1.0 1 1 1 1 1 0.40801 1.0 1 1 1 1 1 1.82583 1.0 1 1 1 1 1 7.96473 1.0 # F F pFIT3 7 1 0 0 1 1 0.34721 1.0 1 0 0 1 1 1.15205 1.0 1 0 0 1 1 11.04819 1.0 1 1 1 1 1 0.40801 1.0 1 1 1 1 1 1.82583 1.0 1 1 1 1 1 7.96473 1.0 1 2 2 1 1 1.10000000 1.00000000 # F F aug-FIT3 8 1 0 0 1 1 0.34721 1.0 1 0 0 1 1 1.15205 1.0 1 0 0 1 1 11.04819 1.0 1 1 1 1 1 0.40801 1.0 1 1 1 1 1 1.82583 1.0 1 1 1 1 1 7.96473 1.0 1 0 0 1 1 0.1157367 1.0 1 1 1 1 1 0.136003 1.0 # F F aug-pFIT3 9 1 0 0 1 1 0.34721 1.0 1 0 0 1 1 1.15205 1.0 1 0 0 1 1 11.04819 1.0 1 1 1 1 1 0.40801 1.0 1 1 1 1 1 1.82583 1.0 1 1 1 1 1 7.96473 1.0 1 2 2 1 1 1.10000000 1.00000000 1 0 0 1 1 0.115736 1.0 1 1 1 1 1 0.136003 1.0 # Na Na GTH-def2-QZVP 20 2 0 1 7 2 1 23.518800761960 0.037798268053 0.005040470618 -0.041235150854 11.135656103275 0.180415272016 0.031210048356 -0.102704065658 4.647813820246 -0.084235489885 -0.021214584887 -0.276507156374 1.866708259982 -0.502007239468 -0.088006426680 -0.405087985600 0.734683697196 -0.487454712994 -0.241562643580 -0.345669762598 0.275672995860 -0.088909855778 0.046069503612 -0.128294724774 0.049895108245 -0.000245624853 1.008694292400 -0.002074313963 1 0 0 1 1 13.99542262 0.79337385 1 0 0 1 1 5.98277974 1.00000000 1 0 0 1 1 2.48304551 1.00000000 1 0 0 1 1 1.04525062 1.00000000 1 0 0 1 1 0.43875640 1.00000000 1 0 0 1 1 0.06559563 1.00000000 1 0 0 1 1 0.03056193 1.00000000 1 0 0 1 1 0.01550906 1.00000000 1 1 1 2 1 8.13203788 0.15879329 3.49690684 0.29049363 1 1 1 1 1 1.51172441 0.36368131 1 1 1 1 1 0.64479295 0.28195867 1 1 1 1 1 0.26145823 1.00000000 1 1 1 1 1 0.11704726 1.00000000 1 1 1 1 1 0.04049475 1.00000000 1 1 1 1 1 0.01566671 1.00000000 1 2 2 1 1 2.90000000 1.00000000 1 2 2 1 1 0.23000000 1.00000000 1 2 2 1 1 0.07570000 1.00000000 1 3 3 1 1 0.13500000 1.00000000 # Na Na cFIT3 4 1 0 0 1 1 0.03918 1.0 1 0 0 3 2 0.60779 1.07762245169768866582 0.72741444972783986245 1.87200 1.49865344114590914870 1.0 14.67903 1.0 0.60468085896546353020 1 1 1 1 1 0.48887 1.0 1 1 1 3 1 1.63877 1.57466302681337921854 5.16162 1.0 17.77584 0.29305696075115927890 # Na Na cpFIT3 5 1 0 0 1 1 0.03918 1.0 1 0 0 3 2 0.60779 1.07762245169768866582 0.72741444972783986245 1.87200 1.49865344114590914870 1.0 14.67903 1.0 0.60468085896546353020 1 1 1 1 1 0.48887 1.0 1 1 1 3 1 1.63877 1.57466302681337921854 5.16162 1.0 17.77584 0.29305696075115927890 1 1 1 1 1 0.07500000 1.00000000 # Na Na FIT3 8 1 0 0 1 1 0.03918 1.0 1 0 0 1 1 0.60779 1.0 1 0 0 1 1 1.87200 1.0 1 0 0 1 1 14.67903 1.0 1 1 1 1 1 0.48887 1.0 1 1 1 1 1 1.63877 1.0 1 1 1 1 1 5.16162 1.0 1 1 1 1 1 17.77584 1.0 # Na Na pFIT3 9 1 0 0 1 1 0.03918 1.0 1 0 0 1 1 0.60779 1.0 1 0 0 1 1 1.87200 1.0 1 0 0 1 1 14.67903 1.0 1 1 1 1 1 0.48887 1.0 1 1 1 1 1 1.63877 1.0 1 1 1 1 1 5.16162 1.0 1 1 1 1 1 17.77584 1.0 1 1 1 1 1 0.07500000 1.00000000 # Mg Mg GTH-def2-QZVP 20 2 0 1 7 2 1 30.653047963189 0.054377184080 -0.008503364657 0.041949376018 12.924389070531 0.180093043263 -0.033268853396 0.154513485142 4.968377097667 -0.183378978769 0.039287763681 0.347080006586 1.851827556019 -0.641604001295 0.169148911336 0.456042413582 0.673565331978 -0.382610049904 0.233823708921 0.275294822235 0.168626419621 -0.012877428759 -0.474103906013 0.029266033687 0.059428253135 -0.011565253116 -0.681875195374 -0.006397458869 1 0 0 1 1 9.80568269 1.00000000 1 0 0 1 1 3.54029893 1.00000000 1 0 0 1 1 1.54508500 1.00000000 1 0 0 1 1 0.66540195 1.00000000 1 0 0 1 1 0.14355439 1.00000000 1 0 0 1 1 0.06662467 1.00000000 1 0 0 1 1 0.02977265 1.00000000 1 1 1 1 1 4.59341265 1.00000000 1 1 1 1 1 2.01004698 1.00000000 1 1 1 1 1 0.87384842 1.00000000 1 1 1 1 1 0.35615077 1.00000000 1 1 1 1 1 0.18995954 1.00000000 1 1 1 1 1 0.07458014 1.00000000 1 1 1 1 1 0.02922164 1.00000000 1 2 2 1 1 3.81000000 1.00000000 1 2 2 1 1 0.65000000 1.00000000 1 2 2 1 1 0.20000000 1.00000000 1 2 2 1 1 0.05200000 1.00000000 1 3 3 1 1 0.16000000 1.00000000 # Mg Mg cFIT3 4 1 0 0 1 1 0.07512 1.0 1 0 0 3 2 0.81994 1.0 1.0 2.39276 -0.68059199306888695791 0.61792706870189917367 19.71631 0.57673266796331679185 -0.06525805607438731060 1 1 1 1 1 0.70731 1.0 1 1 1 3 1 2.29581 1.62376243307227685619 7.21663 1.0 23.09878 0.29693669696681779246 # Mg Mg cpFIT3 5 1 0 0 1 1 0.07512 1.0 1 0 0 3 2 0.81994 1.0 1.0 2.39276 -0.68059199306888695791 0.61792706870189917367 19.71631 0.57673266796331679185 -0.06525805607438731060 1 1 1 1 1 0.70731 1.0 1 1 1 3 1 2.29581 1.62376243307227685619 7.21663 1.0 23.09878 0.29693669696681779246 1 1 1 1 1 0.13500000 1.00000000 # Mg Mg FIT3 8 1 0 0 1 1 0.07512 1.0 1 0 0 1 1 0.81994 1.0 1 0 0 1 1 2.39276 1.0 1 0 0 1 1 19.71631 1.0 1 1 1 1 1 0.70731 1.0 1 1 1 1 1 2.29581 1.0 1 1 1 1 1 7.21663 1.0 1 1 1 1 1 23.09878 1.0 # Mg Mg pFIT3 9 1 0 0 1 1 0.07512 1.0 1 0 0 1 1 0.81994 1.0 1 0 0 1 1 2.39276 1.0 1 0 0 1 1 19.71631 1.0 1 1 1 1 1 0.70731 1.0 1 1 1 1 1 2.29581 1.0 1 1 1 1 1 7.21663 1.0 1 1 1 1 1 23.09878 1.0 1 1 1 1 1 0.13500000 1.00000000 # Al Al GTH-def2-QZVP 20 2 0 1 4 1 1 1.212902319099 0.095248915182 0.017523273525 0.454181446881 0.238368062117 0.031530615904 0.242418503788 -0.551005849330 -0.395233201731 0.078268495175 -0.241350820340 -0.270737591969 1 0 0 1 1 4.58787860 1.00000000 1 0 0 1 1 2.05713381 1.00000000 1 0 0 1 1 0.90864549 1.00000000 1 0 0 1 1 0.24226988 1.00000000 1 0 0 1 1 0.11248137 1.00000000 1 0 0 1 1 0.04815649 1.00000000 1 1 1 1 1 3.60903995 1.00000000 1 1 1 1 1 1.25530836 1.00000000 1 1 1 1 1 0.73635534 1.00000000 1 1 1 1 1 0.24686466 1.00000000 1 1 1 1 1 0.09482197 1.00000000 1 1 1 1 1 0.03621417 1.00000000 1 2 2 1 1 1.97000000 1.00000000 1 2 2 1 1 0.43700000 1.00000000 1 2 2 1 1 0.19500000 1.00000000 1 2 2 1 1 0.08000000 1.00000000 1 3 3 1 1 0.15400000 1.00000000 1 3 3 1 1 0.40100000 1.00000000 1 4 4 1 1 0.35700000 1.00000000 # Al Al cFIT3 4 1 0 0 1 1 0.06210 1.0 1 0 0 2 1 0.16802 -3.02293832005251017492 0.99681 1.0 1 1 1 1 1 0.04928 1.0 1 1 1 2 1 0.18620 1.0 1.36002 -0.00986010592805244834 # Al Al cpFIT3 5 1 0 0 1 1 0.06210 1.0 1 0 0 2 1 0.16802 -3.02293832005251017492 0.99681 1.0 1 1 1 1 1 0.04928 1.0 1 1 1 2 1 0.18620 1.0 1.36002 -0.00986010592805244834 1 2 2 1 1 0.40000000 1.00000000 # Al Al FIT3 6 1 0 0 1 1 0.06210 1.0 1 0 0 1 1 0.16802 1.0 1 0 0 1 1 0.99681 1.0 1 1 1 1 1 0.04928 1.0 1 1 1 1 1 0.18620 1.0 1 1 1 1 1 1.36002 1.0 # Al Al pFIT3 7 1 0 0 1 1 0.06210 1.0 1 0 0 1 1 0.16802 1.0 1 0 0 1 1 0.99681 1.0 1 1 1 1 1 0.04928 1.0 1 1 1 1 1 0.18620 1.0 1 1 1 1 1 1.36002 1.0 1 2 2 1 1 0.40000000 1.00000000 # Si Si GTH-def2-QZVP 19 2 0 1 4 1 1 1.256767641387 0.227718466600 0.067776267500 0.506394122478 -0.024323599300 -0.213716770200 0.238883845662 -0.558639778900 -0.409893726600 0.087336883836 -0.207272502200 -0.353922302700 1 0 0 1 1 5.72575148 1.00000000 1 0 0 1 1 2.61465210 1.00000000 1 0 0 1 1 1.17578332 1.00000000 1 0 0 1 1 0.35432331 1.00000000 1 0 0 1 1 0.16248336 1.00000000 1 0 0 1 1 0.06833246 1.00000000 1 1 1 1 1 2.00969644 0.32885932 1 1 1 1 1 0.92337222 1.00000000 1 1 1 1 1 0.34515720 1.00000000 1 1 1 1 1 0.13656835 1.00000000 1 1 1 1 1 0.05298706 1.00000000 1 2 2 1 1 2.64500000 1.00000000 1 2 2 1 1 0.60800000 1.00000000 1 2 2 1 1 0.27200000 1.00000000 1 2 2 1 1 0.11300000 1.00000000 1 3 3 1 1 0.21200000 1.00000000 1 3 3 1 1 0.54100000 1.00000000 1 4 4 1 1 0.46100000 1.00000000 # Si Si aug-GTH-def2-QZVP 21 2 0 1 4 1 1 1.256767641387 0.227718466600 0.067776267500 0.506394122478 -0.024323599300 -0.213716770200 0.238883845662 -0.558639778900 -0.409893726600 0.087336883836 -0.207272502200 -0.353922302700 1 0 0 1 1 5.72575148 1.00000000 1 0 0 1 1 2.61465210 1.00000000 1 0 0 1 1 1.17578332 1.00000000 1 0 0 1 1 0.35432331 1.00000000 1 0 0 1 1 0.16248336 1.00000000 1 0 0 1 1 0.06833246 1.00000000 1 1 1 1 1 2.00969644 0.32885932 1 1 1 1 1 0.92337222 1.00000000 1 1 1 1 1 0.34515720 1.00000000 1 1 1 1 1 0.13656835 1.00000000 1 1 1 1 1 0.05298706 1.00000000 1 2 2 1 1 2.64500000 1.00000000 1 2 2 1 1 0.60800000 1.00000000 1 2 2 1 1 0.27200000 1.00000000 1 2 2 1 1 0.11300000 1.00000000 1 3 3 1 1 0.21200000 1.00000000 1 3 3 1 1 0.54100000 1.00000000 1 4 4 1 1 0.46100000 1.00000000 1 0 0 1 1 0.02750000 1.00000000 1 1 1 1 1 0.02000000 1.00000000 # Si Si cFIT3 4 1 0 0 1 1 0.09648 1.0 1 0 0 2 1 0.24696 -2.46797807998998619539 1.27756 1.0 1 1 1 1 1 0.08949 1.0 1 1 1 2 1 0.29563 1.0 2.20247 -0.03233631711903797723 # Si Si cpFIT3 5 1 0 0 1 1 0.09648 1.0 1 0 0 2 1 0.24696 -2.46797807998998619539 1.27756 1.0 1 1 1 1 1 0.08949 1.0 1 1 1 2 1 0.29563 1.0 2.20247 -0.03233631711903797723 1 2 2 1 1 0.45000000 1.00000000 # Si Si aug-cFIT3 6 1 0 0 1 1 0.09648 1.0 1 0 0 2 1 0.24696 -2.46797807998998619539 1.27756 1.0 1 1 1 1 1 0.08949 1.0 1 1 1 2 1 0.29563 1.0 2.20247 -0.03233631711903797723 1 0 0 1 1 0.032160 1.0 1 1 1 1 1 0.029830 1.0 # Si Si aug-cpFIT3 7 1 0 0 1 1 0.09648 1.0 1 0 0 2 1 0.24696 -2.46797807998998619539 1.27756 1.0 1 1 1 1 1 0.08949 1.0 1 1 1 2 1 0.29563 1.0 2.20247 -0.03233631711903797723 1 0 0 1 1 0.032160 1.0 1 1 1 1 1 0.029830 1.0 1 2 2 1 1 0.45000000 1.00000000 # Si Si FIT3 6 1 0 0 1 1 0.09648 1.0 1 0 0 1 1 0.24696 1.0 1 0 0 1 1 1.27756 1.0 1 1 1 1 1 0.08949 1.0 1 1 1 1 1 0.29563 1.0 1 1 1 1 1 2.20247 1.0 # Si Si pFIT3 7 1 0 0 1 1 0.09648 1.0 1 0 0 1 1 0.24696 1.0 1 0 0 1 1 1.27756 1.0 1 1 1 1 1 0.08949 1.0 1 1 1 1 1 0.29563 1.0 1 1 1 1 1 2.20247 1.0 1 2 2 1 1 0.45000000 1.00000000 # Si Si aug-FIT3 8 1 0 0 1 1 0.09648 1.0 1 0 0 1 1 0.24696 1.0 1 0 0 1 1 1.27756 1.0 1 1 1 1 1 0.08949 1.0 1 1 1 1 1 0.29563 1.0 1 1 1 1 1 2.20247 1.0 1 0 0 1 1 0.032160 1.0 1 1 1 1 1 0.029830 1.0 # Si Si aug-pFIT3 9 1 0 0 1 1 0.09648 1.0 1 0 0 1 1 0.24696 1.0 1 0 0 1 1 1.27756 1.0 1 1 1 1 1 0.08949 1.0 1 1 1 1 1 0.29563 1.0 1 1 1 1 1 2.20247 1.0 1 2 2 1 1 0.45000000 1.00000000 1 0 0 1 1 0.03216 1.0 1 1 1 1 1 0.02983 1.0 # P P GTH-def2-QZVP 20 2 0 1 6 1 1 3.338153406523 0.039454247900 -0.012783546700 1.833919672496 -0.306814659300 -0.038865450000 0.688531765653 -0.113978610700 0.127534067400 0.372376701254 0.668025394000 0.401195491100 0.166131443191 0.491467475700 0.369849381300 0.075778343330 0.087478573600 0.184268604800 1 0 0 1 1 6.96445569 1.00000000 1 0 0 1 1 3.21980921 1.00000000 1 0 0 1 1 1.46699440 1.00000000 1 0 0 1 1 0.47765438 1.00000000 1 0 0 1 1 0.21637789 1.00000000 1 0 0 1 1 0.09023589 1.00000000 1 1 1 1 1 4.96247913 1.00000000 1 1 1 1 1 2.30029123 1.00000000 1 1 1 1 1 1.06344017 1.00000000 1 1 1 1 1 0.45022152 1.00000000 1 1 1 1 1 0.18267271 1.00000000 1 1 1 1 1 0.07161033 1.00000000 1 2 2 1 1 3.34300000 1.00000000 1 2 2 1 1 0.80700000 1.00000000 1 2 2 1 1 0.36500000 1.00000000 1 2 2 1 1 0.15400000 1.00000000 1 3 3 1 1 0.28000000 1.00000000 1 3 3 1 1 0.70300000 1.00000000 1 4 4 1 1 0.59700000 1.00000000 # P P aug-GTH-def2-QZVP 22 2 0 1 6 1 1 3.338153406523 0.039454247900 -0.012783546700 1.833919672496 -0.306814659300 -0.038865450000 0.688531765653 -0.113978610700 0.127534067400 0.372376701254 0.668025394000 0.401195491100 0.166131443191 0.491467475700 0.369849381300 0.075778343330 0.087478573600 0.184268604800 1 0 0 1 1 6.96445569 1.00000000 1 0 0 1 1 3.21980921 1.00000000 1 0 0 1 1 1.46699440 1.00000000 1 0 0 1 1 0.47765438 1.00000000 1 0 0 1 1 0.21637789 1.00000000 1 0 0 1 1 0.09023589 1.00000000 1 1 1 1 1 4.96247913 1.00000000 1 1 1 1 1 2.30029123 1.00000000 1 1 1 1 1 1.06344017 1.00000000 1 1 1 1 1 0.45022152 1.00000000 1 1 1 1 1 0.18267271 1.00000000 1 1 1 1 1 0.07161033 1.00000000 1 2 2 1 1 3.34300000 1.00000000 1 2 2 1 1 0.80700000 1.00000000 1 2 2 1 1 0.36500000 1.00000000 1 2 2 1 1 0.15400000 1.00000000 1 3 3 1 1 0.28000000 1.00000000 1 3 3 1 1 0.70300000 1.00000000 1 4 4 1 1 0.59700000 1.00000000 1 0 0 1 1 0.03540000 1.00000000 1 1 1 1 1 0.02720000 1.00000000 # P P cFIT3 4 1 0 0 1 1 0.12765 1.0 1 0 0 2 1 0.33137 -1.86408077261819582482 1.58142 1.0 1 1 1 1 1 0.12175 1.0 1 1 1 2 1 0.40217 1.0 3.07684 -0.05121373685185368063 # P P cpFIT3 5 1 0 0 1 1 0.12765 1.0 1 0 0 2 1 0.33137 -1.86408077261819582482 1.58142 1.0 1 1 1 1 1 0.12175 1.0 1 1 1 2 1 0.40217 1.0 3.07684 -0.05121373685185368063 1 2 2 1 1 0.50000000 1.00000000 # P P aug-cFIT3 6 1 0 0 1 1 0.12765 1.0 1 0 0 2 1 0.33137 -1.86408077261819582482 1.58142 1.0 1 1 1 1 1 0.12175 1.0 1 1 1 2 1 0.40217 1.0 3.07684 -0.05121373685185368063 1 0 0 1 1 0.042550 1.0 1 1 1 1 1 0.040583 1.0 # P P aug-cpFIT3 7 1 0 0 1 1 0.12765 1.0 1 0 0 2 1 0.33137 -1.86408077261819582482 1.58142 1.0 1 1 1 1 1 0.12175 1.0 1 1 1 2 1 0.40217 1.0 3.07684 -0.05121373685185368063 1 0 0 1 1 0.042550 1.0 1 1 1 1 1 0.040583 1.0 1 2 2 1 1 0.50000000 1.00000000 # P P FIT3 6 1 0 0 1 1 0.12765 1.0 1 0 0 1 1 0.33137 1.0 1 0 0 1 1 1.58142 1.0 1 1 1 1 1 0.12175 1.0 1 1 1 1 1 0.40217 1.0 1 1 1 1 1 3.07684 1.0 # P P pFIT3 7 1 0 0 1 1 0.12765 1.0 1 0 0 1 1 0.33137 1.0 1 0 0 1 1 1.58142 1.0 1 1 1 1 1 0.12175 1.0 1 1 1 1 1 0.40217 1.0 1 1 1 1 1 3.07684 1.0 1 2 2 1 1 0.50000000 1.00000000 # P P aug-FIT3 8 1 0 0 1 1 0.12765 1.0 1 0 0 1 1 0.33137 1.0 1 0 0 1 1 1.58142 1.0 1 1 1 1 1 0.12175 1.0 1 1 1 1 1 0.40217 1.0 1 1 1 1 1 3.07684 1.0 1 0 0 1 1 0.042550 1.0 1 1 1 1 1 0.040583 1.0 # P P aug-pFIT3 9 1 0 0 1 1 0.12765 1.0 1 0 0 1 1 0.33137 1.0 1 0 0 1 1 1.58142 1.0 1 1 1 1 1 0.12175 1.0 1 1 1 1 1 0.40217 1.0 1 1 1 1 1 3.07684 1.0 1 2 2 1 1 0.50000000 1.00000000 1 0 0 1 1 0.04255 1.0 1 1 1 1 1 0.0405833 1.0 # S S GTH-def2-QZVP 18 2 0 1 6 1 1 3.817590656735 0.075558928000 -0.019219238100 2.362751931093 -0.351216488200 -0.035664835200 0.861004180298 -0.099160602500 0.160834397000 0.417524512433 0.862753116400 0.507608206800 0.181513540673 0.307053614900 0.249563613200 0.070570776865 0.001592872500 0.025974500500 1 0 0 1 1 3.86293457 1.00000000 1 0 0 1 1 1.77946848 1.00000000 1 0 0 1 1 0.61064260 1.00000000 1 0 0 1 1 0.27412269 1.00000000 1 0 0 1 1 0.11325939 1.00000000 1 1 1 1 1 2.47019118 1.00000000 1 1 1 1 1 1.08282620 1.00000000 1 1 1 1 1 0.49271277 1.00000000 1 1 1 1 1 0.20483451 1.00000000 1 1 1 1 1 0.08074362 1.00000000 1 2 2 1 1 4.15900000 1.00000000 1 2 2 1 1 1.01900000 1.00000000 1 2 2 1 1 0.46400000 1.00000000 1 2 2 1 1 0.19400000 1.00000000 1 3 3 1 1 0.33500000 1.00000000 1 3 3 1 1 0.86900000 1.00000000 1 4 4 1 1 0.68300000 1.00000000 # S S aug-GTH-def2-QZVP 20 2 0 1 6 1 1 3.817590656735 0.075558928000 -0.019219238100 2.362751931093 -0.351216488200 -0.035664835200 0.861004180298 -0.099160602500 0.160834397000 0.417524512433 0.862753116400 0.507608206800 0.181513540673 0.307053614900 0.249563613200 0.070570776865 0.001592872500 0.025974500500 1 0 0 1 1 3.86293457 1.00000000 1 0 0 1 1 1.77946848 1.00000000 1 0 0 1 1 0.61064260 1.00000000 1 0 0 1 1 0.27412269 1.00000000 1 0 0 1 1 0.11325939 1.00000000 1 1 1 1 1 2.47019118 1.00000000 1 1 1 1 1 1.08282620 1.00000000 1 1 1 1 1 0.49271277 1.00000000 1 1 1 1 1 0.20483451 1.00000000 1 1 1 1 1 0.08074362 1.00000000 1 2 2 1 1 4.15900000 1.00000000 1 2 2 1 1 1.01900000 1.00000000 1 2 2 1 1 0.46400000 1.00000000 1 2 2 1 1 0.19400000 1.00000000 1 3 3 1 1 0.33500000 1.00000000 1 3 3 1 1 0.86900000 1.00000000 1 4 4 1 1 0.68300000 1.00000000 1 0 0 1 1 0.04280000 1.00000000 1 1 1 1 1 0.03170000 1.00000000 # S S cFIT3 4 1 0 0 1 1 0.16200 1.0 1 0 0 2 1 0.42758 -1.80160621054742464686 1.89759 1.0 1 1 1 1 1 0.15744 1.0 1 1 1 2 1 0.52147 1.0 3.84884 -0.06006386253139327919 # S S cpFIT3 5 1 0 0 1 1 0.16200 1.0 1 0 0 2 1 0.42758 -1.80160621054742464686 1.89759 1.0 1 1 1 1 1 0.15744 1.0 1 1 1 2 1 0.52147 1.0 3.84884 -0.06006386253139327919 1 2 2 1 1 0.55000000 1.00000000 # S S aug-cFIT3 6 1 0 0 1 1 0.16200 1.0 1 0 0 2 1 0.42758 -1.80160621054742464686 1.89759 1.0 1 1 1 1 1 0.15744 1.0 1 1 1 2 1 0.52147 1.0 3.84884 -0.06006386253139327919 1 0 0 1 1 0.0540 1.0 1 1 1 1 1 0.052480 1.0 # S S aug-cpFIT3 7 1 0 0 1 1 0.16200 1.0 1 0 0 2 1 0.42758 -1.80160621054742464686 1.89759 1.0 1 1 1 1 1 0.15744 1.0 1 1 1 2 1 0.52147 1.0 3.84884 -0.06006386253139327919 1 0 0 1 1 0.0540 1.0 1 1 1 1 1 0.052480 1.0 1 2 2 1 1 0.55000000 1.00000000 # S S FIT3 6 1 0 0 1 1 0.16200 1.0 1 0 0 1 1 0.42758 1.0 1 0 0 1 1 1.89759 1.0 1 1 1 1 1 0.15744 1.0 1 1 1 1 1 0.52147 1.0 1 1 1 1 1 3.84884 1.0 # S S pFIT3 7 1 0 0 1 1 0.16200 1.0 1 0 0 1 1 0.42758 1.0 1 0 0 1 1 1.89759 1.0 1 1 1 1 1 0.15744 1.0 1 1 1 1 1 0.52147 1.0 1 1 1 1 1 3.84884 1.0 1 2 2 1 1 0.55000000 1.00000000 # S S aug-FIT3 8 1 0 0 1 1 0.16200 1.0 1 0 0 1 1 0.42758 1.0 1 0 0 1 1 1.89759 1.0 1 1 1 1 1 0.15744 1.0 1 1 1 1 1 0.52147 1.0 1 1 1 1 1 3.84884 1.0 1 0 0 1 1 0.0540 1.0 1 1 1 1 1 0.052480 1.0 # S S aug-pFIT3 9 1 0 0 1 1 0.16200 1.0 1 0 0 1 1 0.42758 1.0 1 0 0 1 1 1.89759 1.0 1 1 1 1 1 0.15744 1.0 1 1 1 1 1 0.52147 1.0 1 1 1 1 1 3.84884 1.0 1 2 2 1 1 0.55000000 1.00000000 1 0 0 1 1 0.054 1.0 1 1 1 1 1 0.05248 1.0 # Cl Cl GTH-def2-QZVP 19 2 0 1 6 1 1 4.577034194110 0.065051807700 -0.018555371400 2.685006367322 -0.363216561500 -0.038757218600 1.107869270111 -0.013978112200 0.165913669300 0.515012065056 0.656897397000 0.409671142600 0.225105420962 0.492961793600 0.367216031300 0.089684813445 0.053468914400 0.129741292500 1 0 0 1 1 9.70835403 1.00000000 1 0 0 1 1 4.56406967 1.00000000 1 0 0 1 1 2.11947448 1.00000000 1 0 0 1 1 0.75722365 1.00000000 1 0 0 1 1 0.33747225 1.00000000 1 0 0 1 1 0.13860775 1.00000000 1 1 1 1 1 6.73697385 1.00000000 1 1 1 1 1 1.24210958 1.00000000 1 1 1 1 1 0.55669714 1.00000000 1 1 1 1 1 0.23387801 1.00000000 1 1 1 1 1 0.09316449 1.00000000 1 2 2 1 1 5.19100000 1.00000000 1 2 2 1 1 1.27600000 1.00000000 1 2 2 1 1 0.58300000 1.00000000 1 2 2 1 1 0.24300000 1.00000000 1 3 3 1 1 0.42300000 1.00000000 1 3 3 1 1 1.08900000 1.00000000 1 4 4 1 1 0.82700000 1.00000000 # Cl Cl aug-GTH-def2-QZVP 21 2 0 1 6 1 1 4.577034194110 0.065051807700 -0.018555371400 2.685006367322 -0.363216561500 -0.038757218600 1.107869270111 -0.013978112200 0.165913669300 0.515012065056 0.656897397000 0.409671142600 0.225105420962 0.492961793600 0.367216031300 0.089684813445 0.053468914400 0.129741292500 1 0 0 1 1 9.70835403 1.00000000 1 0 0 1 1 4.56406967 1.00000000 1 0 0 1 1 2.11947448 1.00000000 1 0 0 1 1 0.75722365 1.00000000 1 0 0 1 1 0.33747225 1.00000000 1 0 0 1 1 0.13860775 1.00000000 1 1 1 1 1 6.73697385 1.00000000 1 1 1 1 1 1.24210958 1.00000000 1 1 1 1 1 0.55669714 1.00000000 1 1 1 1 1 0.23387801 1.00000000 1 1 1 1 1 0.09316449 1.00000000 1 2 2 1 1 5.19100000 1.00000000 1 2 2 1 1 1.27600000 1.00000000 1 2 2 1 1 0.58300000 1.00000000 1 2 2 1 1 0.24300000 1.00000000 1 3 3 1 1 0.42300000 1.00000000 1 3 3 1 1 1.08900000 1.00000000 1 4 4 1 1 0.82700000 1.00000000 1 0 0 1 1 0.05190000 1.00000000 1 1 1 1 1 0.03760000 1.00000000 # Cl Cl cFIT3 4 1 0 0 1 1 0.18587 1.0 1 0 0 2 1 0.52041 -2.18405793161604089292 2.25403 1.0 1 1 1 1 1 0.17926 1.0 1 1 1 2 1 0.63495 1.0 4.72390 -0.05317939115468837269 # Cl Cl cpFIT3 5 1 0 0 1 1 0.18587 1.0 1 0 0 2 1 0.52041 -2.18405793161604089292 2.25403 1.0 1 1 1 1 1 0.17926 1.0 1 1 1 2 1 0.63495 1.0 4.72390 -0.05317939115468837269 1 2 2 1 1 0.60000000 1.00000000 # Cl Cl aug-cFIT3 6 1 0 0 1 1 0.18587 1.0 1 0 0 2 1 0.52041 -2.18405793161604089292 2.25403 1.0 1 1 1 1 1 0.17926 1.0 1 1 1 2 1 0.63495 1.0 4.72390 -0.05317939115468837269 1 0 0 1 1 0.0619566 1.0 1 1 1 1 1 0.059753 1.0 # Cl Cl aug-cpFIT3 7 1 0 0 1 1 0.18587 1.0 1 0 0 2 1 0.52041 -2.18405793161604089292 2.25403 1.0 1 1 1 1 1 0.17926 1.0 1 1 1 2 1 0.63495 1.0 4.72390 -0.05317939115468837269 1 0 0 1 1 0.0619566 1.0 1 1 1 1 1 0.059753 1.0 1 2 2 1 1 0.60000000 1.00000000 # Cl Cl FIT3 6 1 0 0 1 1 0.18587 1.0 1 0 0 1 1 0.52041 1.0 1 0 0 1 1 2.25403 1.0 1 1 1 1 1 0.17926 1.0 1 1 1 1 1 0.63495 1.0 1 1 1 1 1 4.72390 1.0 # Cl Cl pFIT3 7 1 0 0 1 1 0.18587 1.0 1 0 0 1 1 0.52041 1.0 1 0 0 1 1 2.25403 1.0 1 1 1 1 1 0.17926 1.0 1 1 1 1 1 0.63495 1.0 1 1 1 1 1 4.72390 1.0 1 2 2 1 1 0.60000000 1.00000000 # Cl Cl aug-FIT3 8 1 0 0 1 1 0.18587 1.0 1 0 0 1 1 0.52041 1.0 1 0 0 1 1 2.25403 1.0 1 1 1 1 1 0.17926 1.0 1 1 1 1 1 0.63495 1.0 1 1 1 1 1 4.72390 1.0 1 0 0 1 1 0.0619566 1.0 1 1 1 1 1 0.059753 1.0 # Cl Cl aug-pFIT3 9 1 0 0 1 1 0.18587 1.0 1 0 0 1 1 0.52041 1.0 1 0 0 1 1 2.25403 1.0 1 1 1 1 1 0.17926 1.0 1 1 1 1 1 0.63495 1.0 1 1 1 1 1 4.72390 1.0 1 2 2 1 1 0.60000000 1.00000000 1 0 0 1 1 0.061957 1.0 1 1 1 1 1 0.059753 1.0 # Br Br GTH-def2-QZVP 16 1 0 0 1 1 3.96661806 1.00000000 1 0 0 1 1 1.83568160 1.00000000 1 0 0 1 1 0.59084779 1.00000000 1 0 0 1 1 0.28863218 1.00000000 1 0 0 1 1 0.12153381 1.00000000 1 1 1 1 1 2.43828455 1.00000000 1 1 1 1 1 1.18000000 1.00000000 1 1 1 1 1 0.51047565 1.00000000 1 1 1 1 1 0.21215852 1.00000000 1 1 1 1 1 0.08394360 1.00000000 1 2 2 1 1 1.43935918 1.00000000 1 2 2 1 1 0.59350441 1.00000000 1 2 2 1 1 0.23000000 1.00000000 1 3 3 1 1 0.34070000 1.00000000 1 3 3 1 1 0.82570000 1.00000000 1 4 4 1 1 0.64910000 1.00000000 # Br Br cFIT3 4 1 0 0 1 1 0.17274 1.0 1 0 0 2 1 0.47655 -1.77344089111734826147 1.59504 1.0 1 1 1 1 1 0.13852 1.0 1 1 1 2 1 0.45762 1.0 2.72043 -0.12094629352397937017 # Br Br cpFIT3 5 1 0 0 1 1 0.17274 1.0 1 0 0 2 1 0.47655 -1.77344089111734826147 1.59504 1.0 1 1 1 1 1 0.13852 1.0 1 1 1 2 1 0.45762 1.0 2.72043 -0.12094629352397937017 1 2 2 1 1 1.32429969 1.00000000 # Br Br FIT3 6 1 0 0 1 1 0.17274 1.0 1 0 0 1 1 0.47655 1.0 1 0 0 1 1 1.59504 1.0 1 1 1 1 1 0.13852 1.0 1 1 1 1 1 0.45762 1.0 1 1 1 1 1 2.72043 1.0 # Br Br pFIT3 7 1 0 0 1 1 0.17274 1.0 1 0 0 1 1 0.47655 1.0 1 0 0 1 1 1.59504 1.0 1 1 1 1 1 0.13852 1.0 1 1 1 1 1 0.45762 1.0 1 1 1 1 1 2.72043 1.0 1 2 2 1 1 1.32429969 1.00000000