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G09 Keyword: Semi-Empirical
RM1 may be used in Gaussian 09
RM1 parameters can be specified in Gaussian 09 in two different formats: Gaussian and MOPAC, via the Input and MOPACExternal options (respectively).
This is fully described in: http://www.gaussian.com/g_tech/g_ur/k_semiempirical.htm
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If you decide to use the Input keyword, be sure to define the method as AM1:
Initial section of global parameters.
Method=8 CoreType=1 ****
That done, any AM1 calculations performed in Gaussian 09 will actually be RM1 calculations.
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On the other hand, if you decide to use the MOPACExternal keyword, be sure to again define the method as AM1 because RM1 uses the same formulas as AM1, but the parameters are much newer and better.
AM1=MOPACExternal
Here is an example of MOPAC External data for all RM1 atoms, printed by MOPAC using its HCORE keyword:
PARAMETER VALUES USED IN THE CALCULATION NI TYPE VALUE UNIT 1 USS -11.96067700 EV ONE-CENTER ENERGY FOR S 1 ZS 1.08267370 AU ORBITAL EXPONENT FOR S 1 BETAS -5.76544470 EV BETA PARAMETER FOR S 1 ALP 3.06835950 (1/A) ALPHA PARAMETER FOR CORE 1 GSS 13.98321300 EV ONE-CENTER INTEGRAL (SS,SS) 1 PO1 0.97300182 BOHR KLOPMAN-OHNO TERM, SS, L=0 1 PO7 0.97300182 BOHR KLOPMAN-OHNO TERM, PP, L=0 1 PO9 0.97300182 BOHR KLOPMAN-OHNO TERM, CORE 1 CORE 1.00000000 E CORE CHARGE 1 EHEAT 52.10200000 KCAL/MOL HEAT OF FORMATION OF THE ATOM (EXP) 1 EISOL -11.96067700 EV TOTAL ENERGY OF THE ATOM (CALC) 1 FN11 0.10288880 CORE-CORE VDW MULTIPLIER 1 1 FN21 5.90172270 CORE-CORE VDW EXPONENT 1 1 FN31 1.17501180 CORE-CORE VDW POSITION 1 1 FN12 0.06457450 CORE-CORE VDW MULTIPLIER 2 1 FN22 6.41785670 CORE-CORE VDW EXPONENT 2 1 FN32 1.93844480 CORE-CORE VDW POSITION 2 1 FN13 -0.03567390 CORE-CORE VDW MULTIPLIER 3 1 FN23 2.80473130 CORE-CORE VDW EXPONENT 3 1 FN33 1.63655240 CORE-CORE VDW POSITION 3 6 USS -51.72556030 EV ONE-CENTER ENERGY FOR S 6 UPP -39.40728940 EV ONE-CENTER ENERGY FOR P 6 ZS 1.85018800 AU ORBITAL EXPONENT FOR S 6 ZP 1.76830090 AU ORBITAL EXPONENT FOR P 6 BETAS -15.45932430 EV BETA PARAMETER FOR S 6 BETAP -8.23608640 EV BETA PARAMETER FOR P 6 ALP 2.79282080 (1/A) ALPHA PARAMETER FOR CORE 6 GSS 13.05312440 EV ONE-CENTER INTEGRAL (SS,SS) 6 GPP 10.95113740 EV ONE-CENTER INTEGRAL (PP,PP) 6 GSP 11.33479390 EV ONE-CENTER INTEGRAL (SS,PP) 6 GP2 9.72395100 EV ONE-CENTER INTEGRAL (PP*,PP*) 6 HSP 1.55215130 EV ONE-CENTER INTEGRAL (SP,SP) 6 DD2 0.79675713 BOHR CHARGE SEPARATION, SP, L=1 6 DD3 0.97950004 BOHR CHARGE SEPARATION, PP, L=2 6 PO1 1.04233219 BOHR KLOPMAN-OHNO TERM, SS, L=0 6 PO2 0.98089087 BOHR KLOPMAN-OHNO TERM, SP, L=1 6 PO3 0.75588584 BOHR KLOPMAN-OHNO TERM, PP, L=2 6 PO7 1.04233219 BOHR KLOPMAN-OHNO TERM, PP, L=0 6 PO9 1.04233219 BOHR KLOPMAN-OHNO TERM, CORE 6 CORE 4.00000000 E CORE CHARGE 6 EHEAT 170.89000000 KCAL/MOL HEAT OF FORMATION OF THE ATOM (EXP) 6 EISOL -117.86734420 EV TOTAL ENERGY OF THE ATOM (CALC) 6 FN11 0.07462270 CORE-CORE VDW MULTIPLIER 1 6 FN21 5.73921600 CORE-CORE VDW EXPONENT 1 6 FN31 1.04396980 CORE-CORE VDW POSITION 1 6 FN12 0.01177050 CORE-CORE VDW MULTIPLIER 2 6 FN22 6.92401730 CORE-CORE VDW EXPONENT 2 6 FN32 1.66159570 CORE-CORE VDW POSITION 2 6 FN13 0.03720660 CORE-CORE VDW MULTIPLIER 3 6 FN23 6.26158940 CORE-CORE VDW EXPONENT 3 6 FN33 1.63158720 CORE-CORE VDW POSITION 3 6 FN14 -0.00270660 CORE-CORE VDW MULTIPLIER 4 6 FN24 9.00003730 CORE-CORE VDW EXPONENT 4 6 FN34 2.79557900 CORE-CORE VDW POSITION 4 7 USS -70.85123720 EV ONE-CENTER ENERGY FOR S 7 UPP -57.97730920 EV ONE-CENTER ENERGY FOR P 7 ZS 2.37447160 AU ORBITAL EXPONENT FOR S 7 ZP 1.97812570 AU ORBITAL EXPONENT FOR P 7 BETAS -20.87124550 EV BETA PARAMETER FOR S 7 BETAP -16.67171850 EV BETA PARAMETER FOR P 7 ALP 2.96422540 (1/A) ALPHA PARAMETER FOR CORE 7 GSS 13.08736230 EV ONE-CENTER INTEGRAL (SS,SS) 7 GPP 13.69924320 EV ONE-CENTER INTEGRAL (PP,PP) 7 GSP 13.21226830 EV ONE-CENTER INTEGRAL (SS,PP) 7 GP2 11.94103950 EV ONE-CENTER INTEGRAL (PP*,PP*) 7 HSP 5.00000850 EV ONE-CENTER INTEGRAL (SP,SP) 7 DD2 0.64956197 BOHR CHARGE SEPARATION, SP, L=1 7 DD3 0.87560199 BOHR CHARGE SEPARATION, PP, L=2 7 PO1 1.03960534 BOHR KLOPMAN-OHNO TERM, SS, L=0 7 PO2 0.51514392 BOHR KLOPMAN-OHNO TERM, SP, L=1 7 PO3 0.62316585 BOHR KLOPMAN-OHNO TERM, PP, L=2 7 PO7 1.03960534 BOHR KLOPMAN-OHNO TERM, PP, L=0 7 PO9 1.03960534 BOHR KLOPMAN-OHNO TERM, CORE 7 CORE 5.00000000 E CORE CHARGE 7 EHEAT 113.00000000 KCAL/MOL HEAT OF FORMATION OF THE ATOM (EXP) 7 EISOL -205.08764245 EV TOTAL ENERGY OF THE ATOM (CALC) 7 FN11 0.06073380 CORE-CORE VDW MULTIPLIER 1 7 FN21 4.58892950 CORE-CORE VDW EXPONENT 1 7 FN31 1.37873880 CORE-CORE VDW POSITION 1 7 FN12 0.02438560 CORE-CORE VDW MULTIPLIER 2 7 FN22 4.62730520 CORE-CORE VDW EXPONENT 2 7 FN32 2.08370700 CORE-CORE VDW POSITION 2 7 FN13 -0.02283430 CORE-CORE VDW MULTIPLIER 3 7 FN23 2.05274660 CORE-CORE VDW EXPONENT 3 7 FN33 1.86763820 CORE-CORE VDW POSITION 3 8 USS -96.94948070 EV ONE-CENTER ENERGY FOR S 8 UPP -77.89092980 EV ONE-CENTER ENERGY FOR P 8 ZS 3.17936910 AU ORBITAL EXPONENT FOR S 8 ZP 2.55361910 AU ORBITAL EXPONENT FOR P 8 BETAS -29.85101210 EV BETA PARAMETER FOR S 8 BETAP -29.15101310 EV BETA PARAMETER FOR P 8 ALP 4.17196720 (1/A) ALPHA PARAMETER FOR CORE 8 GSS 14.00242790 EV ONE-CENTER INTEGRAL (SS,SS) 8 GPP 14.14515140 EV ONE-CENTER INTEGRAL (PP,PP) 8 GSP 14.95625040 EV ONE-CENTER INTEGRAL (SS,PP) 8 GP2 12.70325500 EV ONE-CENTER INTEGRAL (PP*,PP*) 8 HSP 3.93217160 EV ONE-CENTER INTEGRAL (SP,SP) 8 DD2 0.48867006 BOHR CHARGE SEPARATION, SP, L=1 8 DD3 0.67827297 BOHR CHARGE SEPARATION, PP, L=2 8 PO1 0.97166661 BOHR KLOPMAN-OHNO TERM, SS, L=0 8 PO2 0.49674106 BOHR KLOPMAN-OHNO TERM, SP, L=1 8 PO3 0.55845556 BOHR KLOPMAN-OHNO TERM, PP, L=2 8 PO7 0.97166661 BOHR KLOPMAN-OHNO TERM, PP, L=0 8 PO9 0.97166661 BOHR KLOPMAN-OHNO TERM, CORE 8 CORE 6.00000000 E CORE CHARGE 8 EHEAT 59.55900000 KCAL/MOL HEAT OF FORMATION OF THE ATOM (EXP) 8 EISOL -312.04035410 EV TOTAL ENERGY OF THE ATOM (CALC) 8 FN11 0.23093550 CORE-CORE VDW MULTIPLIER 1 8 FN21 5.21828740 CORE-CORE VDW EXPONENT 1 8 FN31 0.90363560 CORE-CORE VDW POSITION 1 8 FN12 0.05859870 CORE-CORE VDW MULTIPLIER 2 8 FN22 7.42932930 CORE-CORE VDW EXPONENT 2 8 FN32 1.51754610 CORE-CORE VDW POSITION 2 9 USS -134.18369590 EV ONE-CENTER ENERGY FOR S 9 UPP -107.84660920 EV ONE-CENTER ENERGY FOR P 9 ZS 4.40337910 AU ORBITAL EXPONENT FOR S 9 ZP 2.64841560 AU ORBITAL EXPONENT FOR P 9 BETAS -70.00000510 EV BETA PARAMETER FOR S 9 BETAP -32.67982710 EV BETA PARAMETER FOR P 9 ALP 6.00000060 (1/A) ALPHA PARAMETER FOR CORE 9 GSS 16.72091320 EV ONE-CENTER INTEGRAL (SS,SS) 9 GPP 15.22581030 EV ONE-CENTER INTEGRAL (PP,PP) 9 GSP 16.76142630 EV ONE-CENTER INTEGRAL (SS,PP) 9 GP2 14.86578680 EV ONE-CENTER INTEGRAL (PP*,PP*) 9 HSP 1.99766170 EV ONE-CENTER INTEGRAL (SP,SP) 9 DD2 0.34889274 BOHR CHARGE SEPARATION, SP, L=1 9 DD3 0.65399509 BOHR CHARGE SEPARATION, PP, L=2 9 PO1 0.81369310 BOHR KLOPMAN-OHNO TERM, SS, L=0 9 PO2 0.54198724 BOHR KLOPMAN-OHNO TERM, SP, L=1 9 PO3 0.80173353 BOHR KLOPMAN-OHNO TERM, PP, L=2 9 PO7 0.81369310 BOHR KLOPMAN-OHNO TERM, PP, L=0 9 PO9 0.81369310 BOHR KLOPMAN-OHNO TERM, CORE 9 CORE 7.00000000 E CORE CHARGE 9 EHEAT 18.89000000 KCAL/MOL HEAT OF FORMATION OF THE ATOM (EXP) 9 EISOL -484.59570210 EV TOTAL ENERGY OF THE ATOM (CALC) 9 FN11 0.40302030 CORE-CORE VDW MULTIPLIER 1 9 FN21 7.20441960 CORE-CORE VDW EXPONENT 1 9 FN31 0.81653010 CORE-CORE VDW POSITION 1 9 FN12 0.07085830 CORE-CORE VDW MULTIPLIER 2 9 FN22 9.00001560 CORE-CORE VDW EXPONENT 2 9 FN32 1.43802380 CORE-CORE VDW POSITION 2 15 USS -41.81533180 EV ONE-CENTER ENERGY FOR S 15 UPP -34.38342530 EV ONE-CENTER ENERGY FOR P 15 ZS 2.12240120 AU ORBITAL EXPONENT FOR S 15 ZP 1.74327950 AU ORBITAL EXPONENT FOR P 15 BETAS -6.13514970 EV BETA PARAMETER FOR S 15 BETAP -5.94442130 EV BETA PARAMETER FOR P 15 ALP 1.90993290 (1/A) ALPHA PARAMETER FOR CORE 15 GSS 11.08059260 EV ONE-CENTER INTEGRAL (SS,SS) 15 GPP 7.60417560 EV ONE-CENTER INTEGRAL (PP,PP) 15 GSP 5.68339200 EV ONE-CENTER INTEGRAL (SS,PP) 15 GP2 7.40265180 EV ONE-CENTER INTEGRAL (PP*,PP*) 15 HSP 1.16181790 EV ONE-CENTER INTEGRAL (SP,SP) 15 DD2 1.01069547 BOHR CHARGE SEPARATION, SP, L=1 15 DD3 1.35745984 BOHR CHARGE SEPARATION, PP, L=2 15 PO1 1.22788484 BOHR KLOPMAN-OHNO TERM, SS, L=0 15 PO2 1.27157224 BOHR KLOPMAN-OHNO TERM, SP, L=1 15 PO3 1.60080066 BOHR KLOPMAN-OHNO TERM, PP, L=2 15 PO7 1.22788484 BOHR KLOPMAN-OHNO TERM, PP, L=0 15 PO9 1.22788484 BOHR KLOPMAN-OHNO TERM, CORE 15 CORE 5.00000000 E CORE CHARGE 15 EHEAT 75.57000000 KCAL/MOL HEAT OF FORMATION OF THE ATOM (EXP) 15 EISOL -123.17977890 EV TOTAL ENERGY OF THE ATOM (CALC) 15 FN11 -0.41063470 CORE-CORE VDW MULTIPLIER 1 15 FN21 6.08752830 CORE-CORE VDW EXPONENT 1 15 FN31 1.31650260 CORE-CORE VDW POSITION 1 15 FN12 -0.16299290 CORE-CORE VDW MULTIPLIER 2 15 FN22 7.09472600 CORE-CORE VDW EXPONENT 2 15 FN32 1.90721320 CORE-CORE VDW POSITION 2 15 FN13 -0.04887130 CORE-CORE VDW MULTIPLIER 3 15 FN23 8.99979310 CORE-CORE VDW EXPONENT 3 15 FN33 2.65857780 CORE-CORE VDW POSITION 3 16 USS -55.16775120 EV ONE-CENTER ENERGY FOR S 16 UPP -46.52930420 EV ONE-CENTER ENERGY FOR P 16 ZS 2.13344310 AU ORBITAL EXPONENT FOR S 16 ZP 1.87460650 AU ORBITAL EXPONENT FOR P 16 BETAS -1.95910720 EV BETA PARAMETER FOR S 16 BETAP -8.77430650 EV BETA PARAMETER FOR P 16 ALP 2.44015640 (1/A) ALPHA PARAMETER FOR CORE 16 GSS 12.48828410 EV ONE-CENTER INTEGRAL (SS,SS) 16 GPP 8.52301170 EV ONE-CENTER INTEGRAL (PP,PP) 16 GSP 8.56910570 EV ONE-CENTER INTEGRAL (SS,PP) 16 GP2 7.66863300 EV ONE-CENTER INTEGRAL (PP*,PP*) 16 HSP 3.88978930 EV ONE-CENTER INTEGRAL (SP,SP) 16 DD2 0.99369207 BOHR CHARGE SEPARATION, SP, L=1 16 DD3 1.26236195 BOHR CHARGE SEPARATION, PP, L=2 16 PO1 1.08947647 BOHR KLOPMAN-OHNO TERM, SS, L=0 16 PO2 0.72142242 BOHR KLOPMAN-OHNO TERM, SP, L=1 16 PO3 1.00819946 BOHR KLOPMAN-OHNO TERM, PP, L=2 16 PO7 1.08947647 BOHR KLOPMAN-OHNO TERM, PP, L=0 16 PO9 1.08947647 BOHR KLOPMAN-OHNO TERM, CORE 16 CORE 6.00000000 E CORE CHARGE 16 EHEAT 66.40000000 KCAL/MOL HEAT OF FORMATION OF THE ATOM (EXP) 16 EISOL -185.38613805 EV TOTAL ENERGY OF THE ATOM (CALC) 16 FN11 -0.74601060 CORE-CORE VDW MULTIPLIER 1 16 FN21 4.81038000 CORE-CORE VDW EXPONENT 1 16 FN31 0.59380130 CORE-CORE VDW POSITION 1 16 FN12 -0.06519290 CORE-CORE VDW MULTIPLIER 2 16 FN22 7.20760860 CORE-CORE VDW EXPONENT 2 16 FN32 1.29492010 CORE-CORE VDW POSITION 2 16 FN13 -0.00655980 CORE-CORE VDW MULTIPLIER 3 16 FN23 9.00000180 CORE-CORE VDW EXPONENT 3 16 FN33 1.80060150 CORE-CORE VDW POSITION 3 17 USS -118.47306920 EV ONE-CENTER ENERGY FOR S 17 UPP -76.35330340 EV ONE-CENTER ENERGY FOR P 17 ZS 3.86491070 AU ORBITAL EXPONENT FOR S 17 ZP 1.89593140 AU ORBITAL EXPONENT FOR P 17 BETAS -19.92430430 EV BETA PARAMETER FOR S 17 BETAP -11.52935200 EV BETA PARAMETER FOR P 17 ALP 3.69358830 (1/A) ALPHA PARAMETER FOR CORE 17 GSS 15.36023100 EV ONE-CENTER INTEGRAL (SS,SS) 17 GPP 12.56502640 EV ONE-CENTER INTEGRAL (PP,PP) 17 GSP 13.30671170 EV ONE-CENTER INTEGRAL (SS,PP) 17 GP2 9.66397080 EV ONE-CENTER INTEGRAL (PP*,PP*) 17 HSP 1.76489900 EV ONE-CENTER INTEGRAL (SP,SP) 17 DD2 0.45417884 BOHR CHARGE SEPARATION, SP, L=1 17 DD3 1.24816326 BOHR CHARGE SEPARATION, PP, L=2 17 PO1 0.88577390 BOHR KLOPMAN-OHNO TERM, SS, L=0 17 PO2 0.66759365 BOHR KLOPMAN-OHNO TERM, SP, L=1 17 PO3 0.64874734 BOHR KLOPMAN-OHNO TERM, PP, L=2 17 PO7 0.88577390 BOHR KLOPMAN-OHNO TERM, PP, L=0 17 PO9 0.88577390 BOHR KLOPMAN-OHNO TERM, CORE 17 CORE 7.00000000 E CORE CHARGE 17 EHEAT 28.99000000 KCAL/MOL HEAT OF FORMATION OF THE ATOM (EXP) 17 EISOL -382.47009440 EV TOTAL ENERGY OF THE ATOM (CALC) 17 FN11 0.12947110 CORE-CORE VDW MULTIPLIER 1 17 FN21 2.97724420 CORE-CORE VDW EXPONENT 1 17 FN31 1.46749780 CORE-CORE VDW POSITION 1 17 FN12 0.00288900 CORE-CORE VDW MULTIPLIER 2 17 FN22 7.09827590 CORE-CORE VDW EXPONENT 2 17 FN32 2.50002720 CORE-CORE VDW POSITION 2 35 USS -113.48398180 EV ONE-CENTER ENERGY FOR S 35 UPP -76.18720020 EV ONE-CENTER ENERGY FOR P 35 ZS 5.73157210 AU ORBITAL EXPONENT FOR S 35 ZP 2.03147580 AU ORBITAL EXPONENT FOR P 35 BETAS -1.34139840 EV BETA PARAMETER FOR S 35 BETAP -8.20225990 EV BETA PARAMETER FOR P 35 ALP 2.86710530 (1/A) ALPHA PARAMETER FOR CORE 35 GSS 17.11563070 EV ONE-CENTER INTEGRAL (SS,SS) 35 GPP 10.73546290 EV ONE-CENTER INTEGRAL (PP,PP) 35 GSP 15.62419250 EV ONE-CENTER INTEGRAL (SS,PP) 35 GP2 8.86056200 EV ONE-CENTER INTEGRAL (PP*,PP*) 35 HSP 2.23512760 EV ONE-CENTER INTEGRAL (SP,SP) 35 DD2 0.20990053 BOHR CHARGE SEPARATION, SP, L=1 35 DD3 1.47675892 BOHR CHARGE SEPARATION, PP, L=2 35 PO1 0.79492786 BOHR KLOPMAN-OHNO TERM, SS, L=0 35 PO2 0.37978044 BOHR KLOPMAN-OHNO TERM, SP, L=1 35 PO3 0.85275294 BOHR KLOPMAN-OHNO TERM, PP, L=2 35 PO7 0.79492786 BOHR KLOPMAN-OHNO TERM, PP, L=0 35 PO9 0.79492786 BOHR KLOPMAN-OHNO TERM, CORE 35 CORE 7.00000000 E CORE CHARGE 35 EHEAT 26.74000000 KCAL/MOL HEAT OF FORMATION OF THE ATOM (EXP) 35 EISOL -357.11642690 EV TOTAL ENERGY OF THE ATOM (CALC) 35 FN11 0.98689940 CORE-CORE VDW MULTIPLIER 1 35 FN21 4.28484190 CORE-CORE VDW EXPONENT 1 35 FN31 2.00019700 CORE-CORE VDW POSITION 1 35 FN12 -0.92731250 CORE-CORE VDW MULTIPLIER 2 35 FN22 4.54005910 CORE-CORE VDW EXPONENT 2 35 FN32 2.01617700 CORE-CORE VDW POSITION 2 53 USS -74.89997840 EV ONE-CENTER ENERGY FOR S 53 UPP -51.41023800 EV ONE-CENTER ENERGY FOR P 53 ZS 2.53003750 AU ORBITAL EXPONENT FOR S 53 ZP 2.31738680 AU ORBITAL EXPONENT FOR P 53 BETAS -4.19316150 EV BETA PARAMETER FOR S 53 BETAP -4.40038410 EV BETA PARAMETER FOR P 53 ALP 2.14157090 (1/A) ALPHA PARAMETER FOR CORE 53 GSS 19.99974130 EV ONE-CENTER INTEGRAL (SS,SS) 53 GPP 7.30488340 EV ONE-CENTER INTEGRAL (PP,PP) 53 GSP 7.68957670 EV ONE-CENTER INTEGRAL (SS,PP) 53 GP2 6.85424610 EV ONE-CENTER INTEGRAL (PP*,PP*) 53 HSP 1.41602940 EV ONE-CENTER INTEGRAL (SP,SP) 53 DD2 1.29634251 BOHR CHARGE SEPARATION, SP, L=1 53 DD3 1.56779197 BOHR CHARGE SEPARATION, PP, L=2 53 PO1 0.68029338 BOHR KLOPMAN-OHNO TERM, SS, L=0 53 PO2 1.34505213 BOHR KLOPMAN-OHNO TERM, SP, L=1 53 PO3 1.42342891 BOHR KLOPMAN-OHNO TERM, PP, L=2 53 PO7 0.68029338 BOHR KLOPMAN-OHNO TERM, PP, L=0 53 PO9 0.68029338 BOHR KLOPMAN-OHNO TERM, CORE 53 CORE 7.00000000 E CORE CHARGE 53 EHEAT 25.51700000 KCAL/MOL HEAT OF FORMATION OF THE ATOM (EXP) 53 EISOL -248.49332450 EV TOTAL ENERGY OF THE ATOM (CALC) 53 FN11 -0.08147720 CORE-CORE VDW MULTIPLIER 1 53 FN21 1.56065070 CORE-CORE VDW EXPONENT 1 53 FN31 2.00002060 CORE-CORE VDW POSITION 1 53 FN12 0.05914990 CORE-CORE VDW MULTIPLIER 2 53 FN22 5.76111270 CORE-CORE VDW EXPONENT 2 53 FN32 2.20488800 CORE-CORE VDW POSITION 2