.MCAD 304020000 1 76 941 0 .CMD FORMAT rd=d ct=10 im=i et=4 zt=3 pr=3 mass length time charge temperature tr=1 vm=0 .CMD SET ORIGIN 1 .CMD SET TOL 0.001000000000000 .CMD SET PRNCOLWIDTH 8 .CMD SET PRNPRECISION 4 .CMD PRINT_SETUP 1.000000 0.983333 1.200000 1.200000 0 .CMD HEADER_FOOTER 1 1 |F *empty* |P 0 1 *empty* *empty* *empty* .CMD HEADER_FOOTER_FONT fontID=14 family=Arial points=10 bold=0 italic=0 underline=0 colrid=-1 .CMD HEADER_FOOTER_FONT fontID=15 family=Arial points=10 bold=0 italic=0 underline=0 colrid=-1 .CMD DEFAULT_TEXT_PARPROPS 0 0 0 .CMD DEFINE_FONTSTYLE_NAME fontID=0 name=Variables .CMD DEFINE_FONTSTYLE_NAME fontID=1 name=Constants .CMD DEFINE_FONTSTYLE_NAME fontID=2 name=Text .CMD DEFINE_FONTSTYLE_NAME fontID=4 name=User^1 .CMD DEFINE_FONTSTYLE_NAME fontID=5 name=User^2 .CMD DEFINE_FONTSTYLE_NAME fontID=6 name=User^3 .CMD DEFINE_FONTSTYLE_NAME fontID=7 name=User^4 .CMD DEFINE_FONTSTYLE_NAME fontID=8 name=User^5 .CMD DEFINE_FONTSTYLE_NAME fontID=9 name=User^6 .CMD DEFINE_FONTSTYLE_NAME fontID=10 name=User^7 .CMD DEFINE_FONTSTYLE fontID=0 family=Times^New^Roman points=10 bold=0 italic=0 underline=0 colrid=1 .CMD DEFINE_FONTSTYLE fontID=1 family=Times^New^Roman points=10 bold=0 italic=0 underline=0 colrid=1 .CMD DEFINE_FONTSTYLE fontID=2 family=Arial points=12 bold=0 italic=0 underline=0 colrid=1 .CMD DEFINE_FONTSTYLE fontID=4 family=Arial points=10 bold=0 italic=0 underline=0 colrid=8 .CMD DEFINE_FONTSTYLE fontID=5 family=Courier^New points=10 bold=0 italic=0 underline=0 colrid=-1 .CMD DEFINE_FONTSTYLE fontID=6 family=System points=10 bold=0 italic=0 underline=0 colrid=-1 .CMD DEFINE_FONTSTYLE fontID=7 family=Script points=10 bold=0 italic=0 underline=0 colrid=-1 .CMD DEFINE_FONTSTYLE fontID=8 family=Roman points=10 bold=0 italic=0 underline=0 colrid=-1 .CMD DEFINE_FONTSTYLE fontID=9 family=Modern points=10 bold=0 italic=0 underline=0 colrid=-1 .CMD DEFINE_FONTSTYLE fontID=10 family=Times^New^Roman points=10 bold=0 italic=0 underline=0 colrid=-1 .CMD UNITS U=1 .CMD DIMENSIONS_ANALYSIS 0 0 .CMD COLORTAB_ENTRY 0 0 0 .CMD COLORTAB_ENTRY 128 0 0 .CMD COLORTAB_ENTRY 0 128 0 .CMD COLORTAB_ENTRY 128 128 0 .CMD COLORTAB_ENTRY 0 0 128 .CMD COLORTAB_ENTRY 128 0 128 .CMD COLORTAB_ENTRY 0 128 128 .CMD COLORTAB_ENTRY 128 128 128 .CMD COLORTAB_ENTRY 192 192 192 .CMD COLORTAB_ENTRY 255 0 0 .CMD COLORTAB_ENTRY 0 255 0 .CMD COLORTAB_ENTRY 255 255 0 .CMD COLORTAB_ENTRY 0 0 255 .CMD COLORTAB_ENTRY 255 0 255 .CMD COLORTAB_ENTRY 0 255 255 .CMD COLORTAB_ENTRY 255 255 255 .CMD COLORTAB_ENTRY 64 128 128 .TXT 3 1 841 0 0 Cg a27.000000,27.000000,9 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Pentalene} .TXT 0 25 493 0 0 Cg a73.000000,73.000000,7 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Centres} .EQN 0 11 494 0 1 {0:n}NAME:8 .TXT 0 10 495 0 0 Cg a73.000000,73.000000,5 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Bonds} .EQN 0 11 496 0 1 {0:l}NAME:9 .EQN 0 7 497 0 0 {0:y}NAME:1;{0:l}NAME .EQN 3 -39 755 0 0 {0:ORIGIN}NAME:1 .TXT 0 21 844 0 0 Cg a73.000000,73.000000,43 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard {\fs20 Input in gray boxes:\par change for other cases}} .EQN 1 -40 862 0 1 ({0:m}NAME)[({0:y}NAME,1):1,1,2,3,4,4,5,6,7 .EQN 0 5 864 0 1 ({0:m}NAME)[({0:y}NAME,2):2,7,3,8,5,8,6,7,8 .TXT 6 -11 408 0 0 Cg a14.000000,14.000000,11 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Bound\par Pairs} .TXT 0 17 865 0 0 Cg a58.000000,58.000000,18 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Building\par H-Matrix:} .TXT 0 35 928 0 0 Cg a23.000000,23.000000,11 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Eigenvalues} .EQN 6 -35 866 0 0 ({0:a}NAME)[(({0:m}NAME)[({0:y}NAME,1),({0:m}NAME)[({0:y}NAME,2)):1 .EQN 4 0 867 0 0 ({0:a}NAME)[(({0:m}NAME)[({0:y}NAME,2),({0:m}NAME)[({0:y}NAME,1)):1 .EQN 1 11 934 0 0 {0:a}NAME={19011}?_n_u_l_l_ .EQN 0 25 935 0 0 {0:x}NAME:{0:eigenvals}NAME({0:a}NAME) .EQN 0 12 936 0 0 {0:x}NAME={0}?_n_u_l_l_ .TXT 15 -65 720 0 0 Cg a73.000000,73.000000,12 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Eigenvectors} .EQN 0 15 848 0 0 {0:c}NAME:{0:eigenvecs}NAME({0:a}NAME) .TXT 3 -10 733 0 0 Cg a69.000000,69.000000,8 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Sorting:} .EQN 0 10 847 0 0 {0:c}NAME:{0:submatrix}NAME(-{0:rsort}NAME(-{0:stack}NAME(({0:x}NAME){51},{0:c}NAME),1),2,{0:n}NAME+1,1,{0:n}NAME) .EQN 0 41 925 0 0 {0:j}NAME:1;{0:n}NAME .EQN 3 -41 846 0 0 {0:x}NAME:{0:sort}NAME(-{0:x}NAME) .EQN 0 14 823 0 0 {0:x}NAME:-{0:x}NAME .EQN 0 39 937 0 1 ({0:b}NAME)[({0:j}NAME):2,2,2,2,0,0,0,0 .EQN 3 -68 851 0 0 {0:change}NAME({0:c}NAME,{0:i}NAME):(((((((((({0:a}NAME){72}({0:c}NAME)){71}(({0:v1}NAME){72}(({0:a}NAME){52}({0:i}NAME)))){71}(({0:v2}NAME){72}(({0:a}NAME){52}({0:i}NAME+1)))){71}(({0:e1}NAME){72}(-((({0:v1}NAME)[(1))/(({0:v2}NAME)[(1)))))){71} (({0:e2}NAME){72}((1)/(\(1+{0:e1}NAME*{0:e1}NAME))))){71}(({0:w1}NAME){72}({0:e2}NAME*({0:e1}NAME*{0:v2}NAME+{0:v1}NAME)))){71}(({0:w2}NAME){72}({0:e2}NAME*({0:v2}NAME-{0:e1}NAME*{0:v1}NAME)))){71}((({0:a}NAME){52}({0:i}NAME)){72}({0:w1}NAME))) {71}((({0:a}NAME){52}({0:i}NAME+1)){72}({0:w2}NAME))){71}({0:a}NAME) .TXT 2 30 820 0 0 Cg a24.700000,24.700000,45 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Adapt symmetry for doubly\par degenerate orbitals} .TXT 7 24 938 0 0 Cg a64.000000,64.000000,37 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Orbital \par Populations\par in ground \par state} .EQN 17 -12 853 0 0 {0:in}NAME({0:u}NAME,{0:w}NAME):((({0:t}NAME){72}(0)){71}((((({0:t}NAME){72}(1))){73}(|({0:h}NAME)<{0:w}NAME)){79}(({0:h}NAME){72}({0:u}NAME)))){71}({0:t}NAME) .EQN 11 -42 852 0 0 {0:c}NAME:((({0:f}NAME){72}({0:c}NAME)){71}((({0:f}NAME){72}({0:if}NAME(|(({0:x}NAME)[({0:i}NAME)-({0:x}NAME)[({0:i}NAME+1))<{0:TOL}NAME,{0:change}NAME({0:f}NAME,{0:i}NAME),{0:f}NAME))){79}(({0:i}NAME){72}(2,4;{0:n}NAME-1)))){71}({0:f}NAME) .EQN 1 42 854 0 0 {0:c}NAME:((((({0:f}NAME){72}({0:c}NAME)){71}(({0:i}NAME){72}(1))){71}((((({0:v}NAME){72}(({0:Re}NAME({0:submatrix}NAME({0:f}NAME,{0:i}NAME,{0:i}NAME,1,{0:n}NAME))){51})){71}((({0:i}NAME){72}({0:i}NAME+1)){73}({0:in}NAME({0:v}NAME,{0:TOL}NAME)))) {71}({78}({77}))){74}({0:i}NAMEó{0:n}NAME))){71}(((({0:f}NAME){52}({0:r}NAME)){72}({0:if}NAME(({0:v}NAME)[({0:r}NAME)<0,-({0:f}NAME){52}({0:r}NAME),({0:f}NAME){52}({0:r}NAME)))){79}(({0:r}NAME){72}(1;{0:n}NAME)))){71}({0:f}NAME) .TXT 13 -14 817 0 0 Cg a52.000000,52.000000,26 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Adjust for sign\par convention} .TXT 16 -28 782 0 0 Cg a72.000000,72.000000,19 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Hückel Coefficients} .EQN 0 23 783 0 0 ({0:x}NAME){51}={0}?_n_u_l_l_ .EQN 13 1 901 0 0 {0:c}NAME={84531}?_n_u_l_l_ .TXT 15 -24 302 0 0 Cg a44.000000,44.000000,17 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}{\f1\fcharset2\fnil Symbol;}}\plain\cf1\fs24 \pard {\f1 p} -electron Energy} .EQN 0 21 303 0 0 {0:b}NAME*{0:x}NAME={0}?_n_u_l_l_ .EQN 0 13 304 0 0 {0:B}NAME:{0:diag}NAME({0:b}NAME) .TXT 7 -34 308 0 0 Cg a15.000000,15.000000,12 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Chargeorders} .TXT 3 0 309 0 0 Cg a14.000000,14.000000,10 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Bondorders} .EQN 4 0 231 0 0 {0:P}NAME:{0:c}NAME*{0:B}NAME*({0:c}NAME){51} .EQN 0 24 379 0 0 {0:P}NAME={19011}?_n_u_l_l_ .EQN 13 -24 315 0 0 {0:i}NAME:1;{0:n}NAME .EQN 0 13 384 0 0 {0:r}NAME:1;{0:n}NAME .EQN 0 12 313 0 0 {0:p}NAME:1;{0:n}NAME .EQN 0 13 316 0 0 {0:q}NAME:1;{0:n}NAME .TXT 3 -38 921 0 0 Cg a73.000000,73.000000,12 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Free Valency} .EQN 5 0 941 0 0 ({0:frev}NAME)[({0:p}NAME):\(3)-((1,{0:n}NAME,{0:k}NAME,|(({0:P}NAME)[({0:k}NAME,{0:p}NAME)*({0:a}NAME)[({0:k}NAME,{0:p}NAME))){64}) .EQN 0 24 940 0 0 ({0:frev}NAME){51}={0}?_n_u_l_l_ .EQN 7 -24 235 0 0 ({0:d}NAME)[({0:i}NAME,{0:r}NAME):{0:if}NAME(|(({0:x}NAME)[({0:i}NAME)-({0:x}NAME)[({0:r}NAME))>{0:TOL}NAME,(1)/(({0:x}NAME)[({0:i}NAME)-({0:x}NAME)[({0:r}NAME)),0) .EQN 7 0 228 0 0 ({0:polaa}NAME)[({0:p}NAME,{0:q}NAME):2*((1,{0:n}NAME,{0:j}NAME,((1,{0:n}NAME,{0:k}NAME,({0:b}NAME)[({0:j}NAME)*({0:c}NAME)[({0:q}NAME,{0:j}NAME)*({0:c}NAME)[({0:q}NAME,{0:k}NAME)*({0:c}NAME)[({0:p}NAME,{0:j}NAME)*({0:c}NAME)[({0:p}NAME,{0:k}NAME)*( {0:d}NAME)[({0:j}NAME,{0:k}NAME)){64})){64}) .TXT 6 0 906 0 0 Cg a34.000000,34.000000,26 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Atom-Atom Polarizabilities} .EQN 13 21 917 0 0 {0:polaa}NAME={0}?_n_u_l_l_ .EQN 17 -11 902 0 1 {0:no}NAME:{0:m}NAME .TXT 0 20 903 0 0 Cg a44.000000,44.000000,6 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard do not} .TXT 0 6 904 0 0 Cg a38.000000,38.000000,36 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard include non-bonding polarizabilities} .EQN 3 -36 779 0 0 {0:z}NAME:1;{0:rows}NAME({0:no}NAME) .EQN 6 0 872 0 0 ({0:polba}NAME)[({0:z}NAME,{0:q}NAME):((1,{0:n}NAME,{0:j}NAME,(({0}1,{0:n}NAME,{0:k}NAME,({0:b}NAME)[({0:j}NAME)*({0:c}NAME)[({0:q}NAME,{0:j}NAME)*({0:c}NAME)[({0:q}NAME,{0:k}NAME)*(({0:c}NAME)[(({0:no}NAME)[({0:z}NAME,1),{0:j}NAME)*({0:c}NAME)[(( {0:no}NAME)[({0:z}NAME,2),{0:k}NAME)+({0:c}NAME)[(({0:no}NAME)[({0:z}NAME,2),{0:j}NAME)*({0:c}NAME)[(({0:no}NAME)[({0:z}NAME,1),{0:k}NAME))*({0:d}NAME)[({0:j}NAME,{0:k}NAME)){64})){64}) .TXT 9 0 873 0 0 Cg a72.000000,72.000000,26 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Bond-Atom Polarizabilities} .EQN 15 11 916 0 0 {0:no}NAME={19011}?_n_u_l_l_ .EQN 0 10 911 0 0 {0:polba}NAME={0}?_n_u_l_l_ .TXT 18 -21 881 0 0 Cg a72.000000,72.000000,26 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Atom-Bond Polarizabilities} .EQN 4 3 878 0 0 {0:polab}NAME:2*({0:polba}NAME){51} .EQN 5 -3 484 0 0 {0:u}NAME:1;{0:rows}NAME({0:no}NAME) .EQN 5 0 218 0 0 ({0:polbb}NAME)[({0:u}NAME,{0:z}NAME):((1,{0:n}NAME,{0:j}NAME,(({0}1,{0:n}NAME,{0:k}NAME,({0:b}NAME)[({0:j}NAME)*(({0:c}NAME)[(({0:no}NAME)[({0:u}NAME,1),{0:j}NAME)*({0:c}NAME)[(({0:no}NAME)[({0:u}NAME,2),{0:k}NAME)+({0:c}NAME)[(({0:no}NAME)[({0:u}NAME,2) ,{0:j}NAME)*({0:c}NAME)[(({0:no}NAME)[({0:u}NAME,1),{0:k}NAME))*(({0:c}NAME)[(({0:no}NAME)[({0:z}NAME,1),{0:j}NAME)*({0:c}NAME)[(({0:no}NAME)[({0:z}NAME,2),{0:k}NAME)+({0:c}NAME)[(({0:no}NAME)[({0:z}NAME,2),{0:j}NAME)*({0:c}NAME)[(({0:no}NAME)[({0:z}NAME, 1),{0:k}NAME))*({0:d}NAME)[({0:j}NAME,{0:k}NAME)){64})){64}) .TXT 6 0 603 0 0 Cg a71.000000,71.000000,26 {\rtf\ansi \deff0{\colortbl;\red0\green0\blue0;}{\fonttbl{\f0\fcharset0 \fnil Arial;}}\plain\cf1\fs24 \pard Bond-Bond Polarizabilities} .EQN 3 22 912 0 0 ({0:no}NAME){51}={0}?_n_u_l_l_ .EQN 16 -11 898 0 0 {0:no}NAME={19011}?_n_u_l_l_ .EQN 0 10 899 0 0 {0:polbb}NAME={19011}?_n_u_l_l_