SPF.log OpenBabel06032011503D Gaussian 09 # HF/6-31G(d) Opt=ModRedundant SCF=Tight Test 106105 0 0 1 0 0 0 0 0999 V2000 9.2565 -2.8464 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0565 -2.4052 1.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2448 -3.9657 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2406 -3.5393 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2195 -4.6304 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0478 -4.5250 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8799 0.3293 0.6848 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2909 1.6710 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0916 -0.4324 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7436 2.1683 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4488 2.2638 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0156 1.6003 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6526 -2.3554 -0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6227 -1.3275 -0.6399 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0781 0.1098 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6691 1.0012 -1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 -1.7042 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 -0.4139 -1.2049 P 0 0 1 0 0 0 0 0 0 0 0 0 -7.0467 -5.0783 -0.9258 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -0.5762 0.7973 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 -0.6905 0.1235 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6263 0.5485 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 -4.4427 1.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -1.4379 0.4191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 0.9686 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 0.6070 -1.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6706 1.6137 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 -2.3167 1.5707 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 1.9951 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2127 -3.7535 -0.6298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 -0.2948 -0.3047 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7704 -1.4344 -2.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 -0.0624 -0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 -0.3036 -0.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5886 -1.3619 1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9245 1.0708 -1.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 -2.8527 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3058 -3.1581 1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9308 -4.8904 0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3189 -4.6415 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0377 -3.6135 -0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3550 -2.2963 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3501 -1.1726 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6717 0.1122 0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7015 0.7513 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1185 2.0757 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0968 2.6808 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 3.9993 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 4.5789 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8902 5.9399 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 5.9095 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 7.2146 0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 8.4116 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 9.6589 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8901 -2.7683 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3047 -1.3018 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.6422 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6457 -1.7927 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2573 1.4237 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 -0.0087 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8784 -0.3844 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 -5.0887 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 2.4226 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 2.0361 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 0.8990 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6829 2.8902 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 1.5957 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1213 2.2716 -1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 -0.4756 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5263 -1.7729 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -1.2136 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -0.9957 2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 -3.2249 0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 -3.3946 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9958 -5.9473 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6069 -4.3747 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1187 -3.6168 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 -5.2667 -1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6705 -2.4256 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7391 -2.0493 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9367 -0.9694 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0520 -1.5130 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4496 0.8317 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1428 -0.0946 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8809 0.0691 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2121 0.9148 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9266 2.7857 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6464 1.9154 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 1.9696 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5700 2.8437 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2992 4.7258 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 3.8339 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 3.8643 -1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9235 4.6843 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2722 6.3138 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 6.6491 -0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 5.6586 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 5.1075 0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6284 7.0458 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 7.4643 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 8.6433 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8647 8.1468 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 10.4939 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 9.4785 2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 9.9647 0.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 1.2407 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 1 1 0 0 0 0 3 5 1 0 0 0 0 4 3 1 0 0 0 0 6 3 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 8 1 0 0 0 0 13 1 1 0 0 0 0 14 56 1 6 0 0 0 14 13 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 7 1 0 0 0 0 16 15 2 0 0 0 0 17 58 1 0 0 0 0 18 32 2 6 0 0 0 18 34 1 0 0 0 0 18 21 1 0 0 0 0 19 41 1 0 0 0 0 19 40 1 0 0 0 0 20 35 1 0 0 0 0 21 17 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 38 1 0 0 0 0 25 22 1 0 0 0 0 25 27 1 0 0 0 0 26 33 2 0 0 0 0 27 63 1 0 0 0 0 27 65 1 0 0 0 0 29 66 1 0 0 0 0 29 25 1 0 0 0 0 30 41 2 0 0 0 0 31 69 1 6 0 0 0 31 33 1 0 0 0 0 31 25 1 0 0 0 0 31 24 1 0 0 0 0 33 20 1 0 0 0 0 34 22 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36106 1 0 0 0 0 36 18 1 0 0 0 0 37 35 1 0 0 0 0 37 74 1 0 0 0 0 38 28 2 0 0 0 0 38 37 1 0 0 0 0 39 75 1 0 0 0 0 39 23 1 0 0 0 0 39 76 1 0 0 0 0 40 39 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 79 1 0 0 0 0 43 44 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 45 46 1 0 0 0 0 45 44 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 47 48 1 0 0 0 0 47 46 1 0 0 0 0 48 91 1 0 0 0 0 48 92 1 0 0 0 0 49 50 1 0 0 0 0 49 48 1 0 0 0 0 50 96 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 97 1 0 0 0 0 52 53 1 0 0 0 0 52 99 1 0 0 0 0 53 54 1 0 0 0 0 53102 1 0 0 0 0 54103 1 0 0 0 0 54104 1 0 0 0 0 55 13 1 0 0 0 0 57 17 1 0 0 0 0 61 20 1 0 0 0 0 62 23 1 0 0 0 0 64 27 1 0 0 0 0 67 29 1 0 0 0 0 68 29 1 0 0 0 0 70 24 1 0 0 0 0 73 37 1 0 0 0 0 77 40 1 0 0 0 0 78 40 1 0 0 0 0 80 42 1 0 0 0 0 81 43 1 0 0 0 0 85 45 1 0 0 0 0 86 45 1 0 0 0 0 89 47 1 0 0 0 0 90 47 1 0 0 0 0 93 49 1 0 0 0 0 94 49 1 0 0 0 0 95 50 1 0 0 0 0 98 51 1 0 0 0 0 100 52 1 0 0 0 0 101 53 1 0 0 0 0 105 54 1 0 0 0 0 M ROOT 13 M POLY_N_BB 13 M POLY_CA_BB 14 M POLY_C_BB 15 M POLY_O_BB 16 M POLY_IGNORE 2 3 4 5 6 8 9 10 11 12 M POLY_UPPER 7 M POLY_LOWER 1 M POLY_CHG 0 M POLY_PROPERTIES PROTEIN POLAR M END