/* MolproLib.c */ /********************************************************************************************************** Copyright (c) 2002-2013 Abdul-Rahman Allouche. All rights reserved Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the Gabedit), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. ************************************************************************************************************/ #include "../../Config.h" #include #include #include #include #include #include "../Common/GabeditType.h" #include "../Utils/Constants.h" #include "../Utils/Utils.h" #include "../Molpro/MolproLib.h" /********************************************************************************/ static gint get_num_orb(gchar *orb) { gchar allorb[21] = {'E', 's','p','d','f','g','h','i','j','k','l', 'S','P','D','F','G','H','I','J','K','L'}; gint i=0; for(i=0;i<21;i++) if(orb[0] == allorb[i]) return i; return -1; } /********************************************************************************/ void get_basis_list(gchar* Symb,gchar* orb,gchar* outfile,gchar* errfile) { gchar *allorb[21] = {"ECP", "s","p","d","f","g","h","i","j","k","l", "S","P","D","F","G","H","I","J","K","L"}; FILE* fout=fopen(outfile,"w"); FILE* ferr=fopen(errfile,"w"); gchar *filename = g_strdup_printf("%s/molprobasis",gabedit_directory()); FILE* fin = fopen(filename,"r"); gchar t[BSIZE]; gint numorb1=-1; gint numorb2=-1; gint j=0; gchar* symb = g_malloc(5*sizeof(gchar)); gchar* bas = g_malloc(30*sizeof(gchar)); gchar* dump = g_malloc(30*sizeof(gchar)); gint orbok[21]; gint nbas = 0; gchar* orbdown = g_strdup(orb); gchar* orbup = g_strdup(orb); lowercase(orbdown); uppercase(orbup); if(!fin) { create_molpro_basis_file(); fin = fopen(filename,"r"); } if(!fin) { fprintf(ferr,_("Sorry the molprobasis is corrupted.\nPlease reinstall gabedit\n")); fclose(ferr); fclose(fout); return; } numorb1 = get_num_orb(orbup); numorb2 = get_num_orb(orbdown); /* Debug("numorb1 = %d numorb2 = %d \n",numorb1,numorb2);*/ { char* e = fgets(t,BSIZE,fin);} /* number of atoms */ while(!feof(fin)) { if(!fgets(t,BSIZE,fin)) break; if(strstr(t,"Atom") && strstr(t,Symb) && sscanf(t,"%s %s",dump,symb)==2 && strcmp(Symb,symb) ==0 ) { if(!fgets(t,BSIZE,fin)) break; sscanf(t,"%d",&nbas); for(j=0;j=0 && orbok[numorb1]!=0) { /* Debug("%s %s %s\n",Symb,allorb[numorb1],bas);*/ fprintf(fout,"%s %s %s\n",Symb,allorb[numorb1],bas); } if(numorb2>=0 && orbok[numorb2]!=0) fprintf(fout,"%s %s %s\n",Symb,allorb[numorb2],bas); } break; } } /* Debug("End of reading Symb = %s %s \n",Symb,orb);*/ fclose(ferr); fclose(fin); fclose(fout); } /********************************************************************************/ gboolean create_molpro_basis_file() { gchar *filename = g_strdup_printf("%s/molprobasis",gabedit_directory()); FILE* fout = fopen(filename,"w"); g_free(filename); if(fout==NULL) { return FALSE; } fprintf(fout,"Natoms = 102\n"); fprintf(fout,"Atom H\n"); fprintf(fout,"137\n"); fprintf(fout,"431G 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"631G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SV 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVQZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVQZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV6Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV6Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV6Z-old 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V6Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1P 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2P 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3P 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Chipman 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pV6Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Xfit 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZP 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP+ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SV 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP+ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-TZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-pVTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1P 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1P 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2P 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3P 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2P 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3P 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GD 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GD 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"H02 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H03 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H04 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H05 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H06 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H07 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H08 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H09 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H10 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi-bang 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MINI 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"pV6Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg4 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg5 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TZVP-DFT-orb 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V08 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VANDUIJN 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T6 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TAYLOR 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T4 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T3 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom He\n"); fprintf(fout,"90\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVQZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVQZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pV5Z 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVQZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Xfit 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1P 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1P 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2P 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3P 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2P 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3P 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GD 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GD 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"H03 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H04 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H05 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H06 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H07 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H08 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H09 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H10 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Li\n"); fprintf(fout,"79\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SV 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-TZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"LI_3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H07 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H08 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H09 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H10 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H11 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Be\n"); fprintf(fout,"78\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SV 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-TZ 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-pVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"H07 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H08 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H09 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H10 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H11 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom B\n"); fprintf(fout,"129\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVQZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVQZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"4D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2G 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1G 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Chipman 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SV 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-TZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-pVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"H0603 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0703 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0804 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0905 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1006 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1107 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg4 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg5 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom C\n"); fprintf(fout,"145\n"); fprintf(fout,"631G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SV 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVQZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVQZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV6Z-old 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"4D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2G 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1G 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Chipman 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SV 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-TZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-pVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"H0603 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0703 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0804 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0905 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1006 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1107 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi-bang 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZ73 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"pV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg4 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg5 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V1308 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VANDUIJN 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T6 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TAYLOR 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T4 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom N\n"); fprintf(fout,"143\n"); fprintf(fout,"631G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SV 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVQZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVQZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV6Z-old 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"4D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2G 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1G 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Chipman 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SV 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-TZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-pVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"H0703 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0804 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0905 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1006 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1107 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi-bang 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"pV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 \n"); fprintf(fout,"rydberg1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg4 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg5 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V1308 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VANDUIJN 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T6 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TAYLOR 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T4 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom O\n"); fprintf(fout,"143\n"); fprintf(fout,"631G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SV 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVQZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVQZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV6Z-old 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"4D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2G 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1G 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Chipman 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SV 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-TZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-pVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"H0703 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0804 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0905 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1006 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1107 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi-bang 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"pV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg4 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg5 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V1308 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VANDUIJN 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T6 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TAYLOR 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T4 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom F\n"); fprintf(fout,"151\n"); fprintf(fout,"631G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SV 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVQZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVQZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV6Z 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ+ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1DM 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2DM 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3DM 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1FM 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2FM 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ+ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1DMT 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2DMT 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3DMT 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1FMT 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2FMT 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"4D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2G 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1G 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Chipman 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SV 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-TZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-pVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"H0703 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0804 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0905 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1006 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1107 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi-bang 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg4 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg5 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V1308 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"FAVG 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T6 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TAYLOR 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T4 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"T2 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ne\n"); fprintf(fout,"113\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVQZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVQZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pCVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ACVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pCVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"CVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"4D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2G 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3D 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"2F 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"1G 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"d-aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SV 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-SVP+ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-TZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-pVTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"H1107 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg4 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg5 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Na\n"); fprintf(fout,"84\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0905 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1006 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1107 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"M1209P 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"M1209 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MC1209 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1810 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1811 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1910 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1911 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P2012 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDG 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1513 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1613 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1614 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1813 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P-1811 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P-1911 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P+1510 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P+1611 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Mg\n"); fprintf(fout,"82\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0905 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1006 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1107 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1206 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"M1209P 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"M1209 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1709 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1810 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1811 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1911 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P2012 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDG 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1813 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1814 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1913 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1914 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P+1811 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Al\n"); fprintf(fout,"93\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP+ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0905 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1006 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1107 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1209 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"M1209 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1712 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1813 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1914 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P2015 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDG 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg4 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg5 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Si\n"); fprintf(fout,"91\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP+ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0905 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1006 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1107 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"M1209 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi-bang 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1712 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1813 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1914 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P2015 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg4 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg5 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom P\n"); fprintf(fout,"94\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP+ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0905 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1006 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1107 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1208 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"M1209 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi-bang 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1712 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1813 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1914 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P-1813 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P-1914 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P2015 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg4 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg5 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom S\n"); fprintf(fout,"94\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP+ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0905 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1006 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1107 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1208 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"M1209 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi-bang 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1712 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1813 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1914 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P-1813 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P-1914 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P2015 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg4 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg5 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Cl\n"); fprintf(fout,"95\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Dunning-DZP+ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311++G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311+G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"6-311GF 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H0905 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1006 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1107 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1208 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1209 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"M1209 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi-bang 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1712 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1813 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1914 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P-1813 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P-1914 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P2015 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg4 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"rydberg5 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ar\n"); fprintf(fout,"82\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pV5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"V5Z 0 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"GAMESS-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"3-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-21G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G** 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G* 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G1D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G2D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-31G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"6-311G3D 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1209 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"M1209 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"A1610 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1712 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1510 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1610 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1611 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1812 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1813 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1913 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P1914 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P2015 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ROOS 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G* 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"TZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom K\n"); fprintf(fout,"34\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZ-ECP2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1206 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W1208 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP18SHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP18SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ca\n"); fprintf(fout,"33\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H1206 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"mini-scaled 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP18SHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP18SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Sc\n"); fprintf(fout,"48\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Bauschlicher-ANO 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HAY 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H090503 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H120604 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P231608 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P211308 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P201209 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDG 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P211409 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P221409 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P231510 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P231511 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P211408 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PSUPP 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MDF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W140905 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WACHTERS 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WSUPP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ti\n"); fprintf(fout,"42\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Bauschlicher-ANO 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HAY 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H090503 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H120604 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P201209 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDG 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PSUPP 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MDF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP18MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W140905 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WACHTERS 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WSUPP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom V\n"); fprintf(fout,"41\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Bauschlicher-ANO 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HAY 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H090503 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H120604 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P201209 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDG 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PSUPP 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MDF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W140905 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WACHTERS 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WSUPP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Cr\n"); fprintf(fout,"41\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Bauschlicher-ANO 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HAY 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H090503 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H120604 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P201209 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDG 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PSUPP 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MDF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W140905 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WACHTERS 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WSUPP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Mn\n"); fprintf(fout,"41\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Bauschlicher-ANO 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HAY 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H090503 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H120604 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P201209 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDG 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PSUPP 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MDF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W140905 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WACHTERS 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WSUPP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Fe\n"); fprintf(fout,"41\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Bauschlicher-ANO 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HAY 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H090503 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H120604 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P201209 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDG 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PSUPP 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MDF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W140905 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WACHTERS 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WSUPP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Co\n"); fprintf(fout,"41\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Bauschlicher-ANO 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HAY 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H090503 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H120604 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P201209 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDG 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PSUPP 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MDF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W140905 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WACHTERS 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WSUPP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ni\n"); fprintf(fout,"41\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Bauschlicher-ANO 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HAY 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H090503 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H120604 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P201209 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDG 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PSUPP 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MDF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W140905 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WACHTERS 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WSUPP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Cu\n"); fprintf(fout,"50\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Bauschlicher-ANO 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HAY 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H090503 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H120604 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P201209 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDG 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PD 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDD 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PSUPP 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MDF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28SHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28SDF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W140905 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WACHTERS 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"W 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WS 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WSUPP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WSSUPP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WSP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WD 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"WDP 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Zn\n"); fprintf(fout,"33\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a2-Xfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP2-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H090503 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H120604 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"HUZINAGA 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"H 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P201209 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"P 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"PARTRIDG 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge3 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MDF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28SDF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ga\n"); fprintf(fout,"39\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-SV 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-VTZP 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP18MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP10MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ge\n"); fprintf(fout,"37\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-SV 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-VTZP 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28SHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom As\n"); fprintf(fout,"36\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-SV 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-VTZP 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Se\n"); fprintf(fout,"36\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-SV 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-VTZP 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Br\n"); fprintf(fout,"37\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-SV 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-VTZP 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi-bang 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Kr\n"); fprintf(fout,"36\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-TZv 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Ahlrichs-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"aug-cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"AVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-SV 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-SVP 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-VTZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Binning-VTZP 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VDZ 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VQZ 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"cc-pVTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"VTZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO6G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Rb\n"); fprintf(fout,"16\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP36SHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP36SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Sr\n"); fprintf(fout,"19\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Partridge1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP36SHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP36SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-2G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO2G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Y\n"); fprintf(fout,"14\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Zr\n"); fprintf(fout,"14\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Nb\n"); fprintf(fout,"14\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Mo\n"); fprintf(fout,"14\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Tc\n"); fprintf(fout,"14\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ru\n"); fprintf(fout,"14\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Rh\n"); fprintf(fout,"14\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Pd\n"); fprintf(fout,"14\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ag\n"); fprintf(fout,"16\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46SHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46SDF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Cd\n"); fprintf(fout,"14\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46SDF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom In\n"); fprintf(fout,"15\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP36MWB 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Sn\n"); fprintf(fout,"12\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DGauss-a1-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Sb\n"); fprintf(fout,"11\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Te\n"); fprintf(fout,"11\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO-3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"STO3G 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom I\n"); fprintf(fout,"11\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi-bang 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MDF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Xe\n"); fprintf(fout,"9\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DeMon-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"DZVP-DFT-orb 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Cs\n"); fprintf(fout,"10\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"midi 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP54SHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP54SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MWB 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ba\n"); fprintf(fout,"12\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP54SDF 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MHF_MP2 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MWB_MP2 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom La\n"); fprintf(fout,"10\n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP47MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP47MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ce\n"); fprintf(fout,"8\n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP46MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP47MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP47MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP48MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP48MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Pr\n"); fprintf(fout,"6\n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP48MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP48MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP49MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP49MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Nd\n"); fprintf(fout,"6\n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP49MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP49MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP50MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP50MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Pm\n"); fprintf(fout,"6\n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP50MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP50MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP51MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP51MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Sm\n"); fprintf(fout,"6\n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP51MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP51MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP52MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP52MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Eu\n"); fprintf(fout,"6\n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP52MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP52MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP53MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP53MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Gd\n"); fprintf(fout,"6\n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP53MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP53MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP54MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP54MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Tb\n"); fprintf(fout,"6\n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP54MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP54MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP55MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP55MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Dy\n"); fprintf(fout,"6\n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP55MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP55MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP56MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP56MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ho\n"); fprintf(fout,"6\n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP56MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP56MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP57MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP57MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Er\n"); fprintf(fout,"6\n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP57MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP57MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP58MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP58MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Tm\n"); fprintf(fout,"6\n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP58MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP58MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP59MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP59MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Yb\n"); fprintf(fout,"9\n"); fprintf(fout,"ECP28MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP28FMD 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP59MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP59MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MDF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP68MDF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Lu\n"); fprintf(fout,"2\n"); fprintf(fout,"ECP60MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Hf\n"); fprintf(fout,"9\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ta\n"); fprintf(fout,"9\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom W\n"); fprintf(fout,"9\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Re\n"); fprintf(fout,"9\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Os\n"); fprintf(fout,"9\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ir\n"); fprintf(fout,"9\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Pt\n"); fprintf(fout,"8\n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Au\n"); fprintf(fout,"14\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP2 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"LANL2DZ 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF_MP2 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB_MP2 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MDF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78SHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78SDF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Hg\n"); fprintf(fout,"11\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF_MP2 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB_MP2 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MDF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Tl\n"); fprintf(fout,"11\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP68MWB 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB_MP2 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MDF 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Pb\n"); fprintf(fout,"6\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Bi\n"); fprintf(fout,"6\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"MBS-ECP1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Po\n"); fprintf(fout,"4\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom At\n"); fprintf(fout,"4\n"); fprintf(fout,"Ahlrichs-Cfit 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Rn\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP78MHF 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"SBKJC 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ac\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Th\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Pa\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom U\n"); fprintf(fout,"4\n"); fprintf(fout,"LANL2DZ 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Np\n"); fprintf(fout,"4\n"); fprintf(fout,"LANL2DZ 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Pu\n"); fprintf(fout,"4\n"); fprintf(fout,"LANL2DZ 0 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Am\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Cm\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Bk\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Cf\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Es\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Fm\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Md\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom No\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Lr\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP60MHF 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP60MWB 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP78MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"Atom Ha\n"); fprintf(fout,"3\n"); fprintf(fout,"ECP92MHF 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP92MDF 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fprintf(fout,"ECP92MWB 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 \n"); fclose(fout); return TRUE; } /********************************************************************************/