%mem=512Mb %chk=test1.chk %nprocl=4 #p opt rhf/6-31g(d) maxdisk=500000000000 FluorLeu optimization for charge fitting 1 1 N H 1 b2 H 1 b3 2 a3 H 1 b4 3 a4 2 t4 C 1 b5 4 a5 2 t5 H 5 b6 1 a6 2 t6 C 5 b7 1 a7 2 t7 H 7 b8 5 a8 1 t8 H 7 b9 5 a9 1 t9 H 7 b10 5 a10 1 t10 C 5 b11 1 a11 2 t11 O 11 b12 5 a12 1 t12 N 11 b13 5 a13 1 t13 H 13 b14 11 a14 5 t14 C 13 b15 11 a15 5 t15 H 15 b16 13 a16 11 t16 C 15 b17 13 a17 11 t17 H 17 b18 15 a18 13 t18 H 17 b19 15 a19 13 t19 C 17 b20 15 a20 13 t20 H 20 b21 17 a21 15 t21 C 20 b22 17 a22 15 t22 H 22 b23 20 a23 17 t23 H 22 b24 20 a24 17 t24 H 22 b25 20 a25 17 t25 C 20 b26 17 a26 15 t26 H 26 b27 20 a27 17 t27 H 26 b28 20 a28 17 t28 H 26 b29 20 a29 17 t29 C 15 b30 13 a30 11 t30 O 30 b31 15 a31 13 t31 C 30 b32 15 a32 13 t32 H 32 b33 30 a33 15 t33 H 32 b34 30 a34 15 t34 H 32 b35 30 a35 15 t35 Variables: b2= 1.0098 b3= 1.0104 a3= 108.7625 b4= 1.0104 a4= 119.9898 t4= -126.0332 b5= 1.4490 a5= 105.2962 t5= -115.6975 b6= 1.0899 a6= 109.5012 t6= 119.9678 b7= 1.5248 a7= 111.1081 t7= -119.9955 b8= 1.0898 a8= 109.5094 t8= 59.9636 b9= 1.0898 a9= 109.5183 t9= 179.9793 b10= 1.0900 a10= 109.4815 t10= -60.0059 b11= 1.5225 a11= 111.0745 t11= 0.0000 b12= 1.2289 a12= 120.5024 t12= 0.0000 b13= 1.3353 a13= 116.5553 t13= -180.0000 b14= 1.0102 a14= 120.0185 t14= 0.0000 b15= 1.4490 a15= 121.8689 t15= 180.0000 b16= 1.0903 a16= 109.5025 t16= -59.9924 b17= 1.5252 a17= 111.0976 t17= 59.9754 b18= 1.0901 a18= 109.5203 t18= -60.0115 b19= 1.0901 a19= 109.4673 t19= 60.0471 b20= 1.5246 a20= 109.4798 t20= 179.9787 b21= 1.0895 a21= 109.5170 t21= -59.9487 b22= 1.5257 a22= 109.4516 t22= 60.0272 b23= 1.0901 a23= 109.5168 t23= 60.0112 b24= 1.0904 a24= 109.4953 t24= 179.9795 b25= 1.0899 a25= 109.5089 t25= -60.0005 b26= 1.5247 a26= 109.4866 t26= -179.9655 b27= 1.0897 a27= 109.5268 t27= 60.0162 b28= 1.0904 a28= 109.4815 t28= -179.9496 b29= 1.0901 a29= 109.4888 t29= -60.0054 b30= 1.5221 a30= 111.1024 t30= -180.0000 b31= 1.2286 a31= 120.5073 t31= 0.0000 b32= 1.3998 a32= 119.9792 t32= 180.0000 b33= 0.9998 a33= 109.5327 t33= -59.9942 b34= 1.0001 a34= 109.4789 t34= -180.0000 b35= 0.9998 a35= 109.5327 t35= 59.9942