memory 60 gb molecule dimer { 0 1 C -6.60393141 5.10517447 -1.35134612 C -5.42024226 5.48884539 -0.46863047 C -5.35772370 4.58606785 0.74534553 C -6.70499283 4.51929631 1.45588649 C -7.85821776 4.24270465 0.48636369 C -9.26030456 4.42153442 1.06504450 O -4.23019540 5.42031002 -1.20837669 O -4.36649042 5.11540025 1.57536721 O -6.58169184 3.48683904 2.41466360 O -7.78600644 5.18810574 -0.59009556 O -9.61844905 3.46624489 2.01596957 H -6.71566171 5.82754478 -2.17796101 H -5.59706413 6.52192438 -0.11491146 H -5.10659005 3.56158126 0.40550387 H -6.87648702 5.48990519 1.96075269 H -7.76174453 3.21817644 0.09187365 H -9.34444500 5.45861082 1.44932431 H -9.96021833 4.32166657 0.22290965 H -3.50518378 5.22065303 -0.59205392 H -4.24645124 4.53820792 2.34984029 H -9.09339344 3.56616799 2.82374146 C -6.28951684 1.39501090 -5.12115073 C -5.11763955 2.36455585 -4.97559676 C -5.14011791 3.02921627 -3.61530475 C -6.52153781 3.53866147 -3.22240116 C -7.63157489 2.52897925 -3.51044460 C -9.04829137 3.09014875 -3.41376593 O -3.91083991 1.67719258 -5.18083831 O -4.22484609 4.08687432 -3.66690622 O -6.44512856 3.81947012 -1.83704749 O -7.49358876 2.08540582 -4.86644023 O -9.42325265 3.47711062 -2.12543584 H -6.35602121 1.03424839 -6.16168325 H -5.25203241 3.15375454 -5.73904377 H -4.84853421 2.26742667 -2.86464227 H -6.72079295 4.46793375 -3.79094782 H -7.53313553 1.67388772 -2.82283055 H -9.13929285 3.91559730 -4.14879171 H -9.73206838 2.28770493 -3.72529974 H -3.21577873 2.10469847 -4.65269768 H -4.15004137 4.48432860 -2.77790054 H -8.89450699 4.22833550 -1.82046055 C -6.06670880 -3.70792068 -3.74406696 C -4.83532979 -3.12003347 -4.43415696 C -4.85096999 -1.60505017 -4.38778591 C -6.21976497 -1.00341631 -4.69484480 C -7.38147959 -1.74565614 -4.03653125 C -8.76270026 -1.38393017 -4.57886903 O -3.68011176 -3.64337139 -3.83303100 O -3.91412426 -1.14966938 -5.32403457 O -6.15779855 0.33694612 -4.24215902 O -7.23044605 -3.14501600 -4.30696769 O -9.16949284 -0.08022254 -4.28972148 H -6.12273186 -4.79186784 -3.94172220 H -4.89241801 -3.42022480 -5.49764474 H -4.58356840 -1.30011391 -3.35791956 H -6.35618631 -1.02832728 -5.79327978 H -7.36245900 -1.56823729 -2.94941776 H -8.76901353 -1.59934365 -5.66679021 H -9.48222597 -2.06249928 -4.09932212 H -2.96440853 -2.98593323 -3.88087376 H -3.77531716 -0.19516028 -5.17792130 H -8.61121517 0.56840650 -4.74296395 C -6.28045861 -5.07393770 1.36588774 C -4.98683198 -5.37979115 0.61158730 C -4.88868159 -4.57011439 -0.66582867 C -6.19531400 -4.51675650 -1.45190941 C -7.42918382 -4.30377888 -0.57642576 C -8.76280923 -4.57676012 -1.26919960 O -3.89270869 -5.13788485 1.45862794 O -3.89328743 -5.16027331 -1.45230192 O -6.03610739 -3.46210182 -2.38258411 O -7.37941162 -5.24772444 0.50315837 O -9.07605640 -3.67617961 -2.28729686 H -6.41574053 -5.80074527 2.18501891 H -5.02876120 -6.44745167 0.32510293 H -4.63232394 -3.53021614 -0.38321589 H -6.30148978 -5.48152435 -1.98452178 H -7.42789678 -3.27647158 -0.17815138 H -8.75257621 -5.62881493 -1.62011537 H -9.54613695 -4.48784154 -0.50320684 H -3.13000792 -4.85894170 0.92228548 H -3.68279487 -4.55521646 -2.18925191 H -8.45884831 -3.76065307 -3.02942073 C -6.74704264 -1.39245384 5.13810077 C -5.50667841 -2.27551431 5.15496982 C -5.28273863 -2.87776146 3.78434550 C -6.54293494 -3.52476427 3.22404324 C -7.77879133 -2.63315065 3.37665954 C -9.11494209 -3.33385329 3.14133228 O -4.39803673 -1.51774264 5.56153810 O -4.25335577 -3.81426742 3.92312804 O -6.26809559 -3.78081155 1.86095017 O -7.84949139 -2.16867848 4.73290210 O -9.32231098 -3.75071230 1.82736897 H -6.97743281 -1.03121017 6.15479492 H -5.70070861 -3.10048250 5.86633376 H -5.00197682 -2.06056080 3.09180305 H -6.71251812 -4.47594879 3.76558176 H -7.69096922 -1.77524853 2.69081399 H -9.19515495 -4.16579231 3.87043573 H -9.90228097 -2.60451151 3.38092268 H -3.60327519 -1.98513185 5.25938225 H -4.01235147 -4.15541691 3.03885113 H -8.69119935 -4.44170875 1.57535483 C -6.79600137 3.72386399 3.76134856 C -5.60913023 3.22331767 4.57283684 C -5.46102946 1.72856391 4.38691756 C -6.76682210 1.00327416 4.68260247 C -7.94916223 1.63688052 3.94130176 C -9.33172863 1.15537930 4.37726372 O -4.44066151 3.89426819 4.18160011 O -4.43207892 1.32604610 5.23994806 O -6.56397071 -0.33219004 4.26757820 O -7.95297106 3.04898385 4.19958222 O -9.62412570 -0.15868726 4.01343638 H -6.97178552 4.79649918 3.94986125 H -5.83377480 3.42083917 5.63815508 H -5.21517378 1.53564804 3.32534530 H -6.95074048 1.04071605 5.77401127 H -7.83306067 1.45609380 2.86031909 H -9.43006939 1.32850024 5.46846823 H -10.06267429 1.80254938 3.87138628 H -3.69422095 3.35969433 4.50012402 H -4.25515558 0.37705144 5.10963031 H -9.06722680 -0.78821191 4.49551891 -- -2 1 B -1.04254958 0.93022940 0.96032667 B 1.67977387 0.25251739 0.25773646 B 0.85314318 0.82802315 -1.22182973 B -0.82677112 1.24526225 -0.78168496 B 0.86013012 -1.24218213 0.80084792 B -1.65147345 -0.24222783 -0.23843352 B -0.47888861 -0.30803270 -1.58489333 B 1.07286821 -0.92525747 -0.94727691 B 0.50254754 1.59686650 0.35717753 B -0.82139624 -0.81912992 1.23427426 B -0.47329174 -1.58269244 -0.33945709 B 0.50544914 0.31621188 1.60861449 I -1.11937520 -3.60292908 -0.80924525 I 1.92814629 -2.84017687 1.80993880 I -1.89953867 -1.92767177 2.75830271 I 1.10925032 0.71246017 3.65568213 I -2.42065894 2.11233668 2.15207050 I 1.10682405 3.63481290 0.79928675 I 3.80247793 0.57120181 0.57656174 I -1.90359257 2.81446295 -1.82582729 I 1.91139936 1.87779395 -2.80038980 I -1.14636537 -0.70491708 -3.61657474 I 2.40922240 -2.11609431 -2.17576024 I -3.79308483 -0.53550360 -0.53302515 units angstrom no_reorient symmetry c1 } basis{ assign cc-pvdz assign I mycc-pvdz-pp [mycc-pvdz-pp] spherical **** I 0 S 8 1.00 2.449790D+03 4.190000D-04 3.598080D+02 2.240000D-03 1.440580D+01 3.972230D-01 9.076320D+00 -9.322490D-01 2.088100D+00 9.371380D-01 1.034980D+00 3.920860D-01 3.162840D-01 1.248500D-02 1.217190D-01 -1.329000D-03 S 8 1.00 2.449790D+03 1.750000D-04 3.598080D+02 1.057000D-03 1.440580D+01 1.690000D-01 9.076320D+00 -4.217930D-01 2.088100D+00 6.388640D-01 1.034980D+00 3.201150D-01 3.162840D-01 -8.144280D-01 1.217190D-01 -4.897980D-01 S 1 1.00 3.162840D-01 1.000000D+00 S 1 1.00 1.217190D-01 1.000000D+00 P 6 1.00 1.953010D+01 5.893400D-02 1.108820D+01 -2.309300D-01 2.715630D+00 6.648010D-01 1.204300D+00 4.506730D-01 3.399450D-01 2.898000D-02 1.108810D-01 -2.889000D-03 P 6 1.00 1.953010D+01 -1.883600D-02 1.108820D+01 8.000600D-02 2.715630D+00 -3.066520D-01 1.204300D+00 -1.475940D-01 3.399450D-01 6.075060D-01 1.108810D-01 5.470490D-01 P 1 1.00 1.108810D-01 1.000000D+00 D 6 1.00 4.547650D+01 4.266000D-03 1.319280D+01 -1.362500D-02 4.227410D+00 3.097560D-01 1.942800D+00 5.097720D-01 8.397710D-01 2.974610D-01 3.000000D-01 4.016400D-02 D 1 1.00 3.000000D-01 1.000000D+00 **** I 0 I-ECP 4 28 g potential 1 2 1.00000000 0.00000000 s-g potential 3 2 40.03337600 49.98964900 2 17.30057600 281.00655600 2 8.85172000 61.41673900 p-g potential 4 2 15.72014100 67.41623900 2 15.20822200 134.80769600 2 8.29418600 14.56654800 2 7.75394900 28.96842200 d-g potential 4 2 13.81775100 35.53875600 2 13.58780500 53.33975900 2 6.94763000 9.71646600 2 6.96009900 14.97750000 f-g potential 4 2 18.52295000 -20.17661800 2 18.25103500 -26.08807700 2 7.55790100 -0.22043400 2 7.59740400 -0.22164600 **** } set reference rhf set guess sad energy('scf') clean() set scf guess read basis{ assign jun-cc-pvdz assign I myjun-cc-pvdz-pp [myjun-cc-pvdz-pp] spherical **** I 0 S 8 1.00 2.449790D+03 4.190000D-04 3.598080D+02 2.240000D-03 1.440580D+01 3.972230D-01 9.076320D+00 -9.322490D-01 2.088100D+00 9.371380D-01 1.034980D+00 3.920860D-01 3.162840D-01 1.248500D-02 1.217190D-01 -1.329000D-03 S 8 1.00 2.449790D+03 1.750000D-04 3.598080D+02 1.057000D-03 1.440580D+01 1.690000D-01 9.076320D+00 -4.217930D-01 2.088100D+00 6.388640D-01 1.034980D+00 3.201150D-01 3.162840D-01 -8.144280D-01 1.217190D-01 -4.897980D-01 S 1 1.00 3.162840D-01 1.000000D+00 S 1 1.00 1.217190D-01 1.000000D+00 S 1 1.00 4.200000D-02 1.0000000 P 6 1.00 1.953010D+01 5.893400D-02 1.108820D+01 -2.309300D-01 2.715630D+00 6.648010D-01 1.204300D+00 4.506730D-01 3.399450D-01 2.898000D-02 1.108810D-01 -2.889000D-03 P 6 1.00 1.953010D+01 -1.883600D-02 1.108820D+01 8.000600D-02 2.715630D+00 -3.066520D-01 1.204300D+00 -1.475940D-01 3.399450D-01 6.075060D-01 1.108810D-01 5.470490D-01 P 1 1.00 1.108810D-01 1.000000D+00 P 1 1.00 3.380000D-02 1.0000000 D 6 1.00 4.547650D+01 4.266000D-03 1.319280D+01 -1.362500D-02 4.227410D+00 3.097560D-01 1.942800D+00 5.097720D-01 8.397710D-01 2.974610D-01 3.000000D-01 4.016400D-02 D 1 1.00 3.000000D-01 1.000000D+00 **** I 0 I-ECP 4 28 g potential 1 2 1.00000000 0.00000000 s-g potential 3 2 40.03337600 49.98964900 2 17.30057600 281.00655600 2 8.85172000 61.41673900 p-g potential 4 2 15.72014100 67.41623900 2 15.20822200 134.80769600 2 8.29418600 14.56654800 2 7.75394900 28.96842200 d-g potential 4 2 13.81775100 35.53875600 2 13.58780500 53.33975900 2 6.94763000 9.71646600 2 6.96009900 14.97750000 f-g potential 4 2 18.52295000 -20.17661800 2 18.25103500 -26.08807700 2 7.55790100 -0.22043400 2 7.59740400 -0.22164600 **** } set { scf_type DF guess sad freeze_core True } energy('sapt0') E_disp = get_variable('SAPT DISP ENERGY') * psi_hartree2kcalmol E_elst = get_variable('SAPT ELST ENERGY') * psi_hartree2kcalmol E_exch = get_variable('SAPT EXCH ENERGY') * psi_hartree2kcalmol E_ind = get_variable('SAPT IND ENERGY') * psi_hartree2kcalmol E_tot = get_variable('SAPT TOTAL ENERGY') * psi_hartree2kcalmol psi4.print_out("\n") psi4.print_out(" Summary of SAPT result (kcal/mol)\n") psi4.print_out(" Distance E_tot E_elst E_exch E_disp E_ind\n") psi4.print_out("%s %6.3f %10.3f %10.3f %10.3f %10.3f %10.3f\n" % ("R=",E_tot,E_elst,E_exch,E_disp,E_ind))