Duplicate parameters Bond£ºtotal = 6 cf-cf 390.5 1.451 SOURCE1 66 0.0060 0.0060 cf-cf 562.4 1.338 SOURCE1 543 same as ce-cf ch-ch 494.2 1.377 SOURCE1 42 0.0000 0.0000 ch-ch 949.5 1.191 SOURCE1 80 same as cg-ch n1-n1 1221.7 1.124 SOURCE1 19 0.0000 0.0000 n1-n1 1365.7 1.100 SOURCE3 nd-nd 486.8 1.379 SOURCE3 9 0.0145 0.0164 nd-nd 602.9 1.315 SOURCE3 9 same as nc-nd nf-nf 355.3 1.479 SOURCE3 19 same as ne-ne nf-nf 738.6 1.257 SOURCE3 1 same as ne-nf pf-pf 240.7 2.092 SOURCE3 7 same as pe-pe pf-pf 260.8 2.055 SOURCE3 1 same as pe-pf whether the following terms cf-cf 562.4 1.338 SOURCE1 543 same as ce-cf ch-ch 949.5 1.191 SOURCE1 80 same as cg-ch nd-nd 602.9 1.315 SOURCE3 9 same as nc-nd nf-nf 738.6 1.257 SOURCE3 1 same as ne-nf pf-pf 260.8 2.055 SOURCE3 1 same as pe-pf are only lapsus calami and should be correct as cf-ce 562.4 1.338 SOURCE1 543 same as ce-cf ch-cg 949.5 1.191 SOURCE1 80 same as cg-ch nd-ne 602.9 1.315 SOURCE3 9 same as nc-nd nf-ne 738.6 1.257 SOURCE3 1 same as ne-nf pf-pe 260.8 2.055 SOURCE3 1 same as pe-pf and what about n1-n1 1221.7 1.124 SOURCE1 19 0.0000 0.0000 n1-n1 1365.7 1.100 SOURCE3 which one is used in calculating energy? Angel£ºtotal = 2 n1-c1-n1 93.2 102.01 SOURCE0 1 n1-c1-n1 70.2 180.00 HF/6-31G* (which one is used in calculating energy?) na-c1-na 58.6 180.00 Guess na-c1-na 58.6 180.00 Guess na-c1-na 58.6 180.00 Guess (Duplicate line) Torsion£ºtotal = 55 X -c -pc-X 2 4.000 180.000 2.000 estimated (line 4357) X -c -pc-X 2 4.000 180.000 2.000 estimated (line 4359) (Duplicate line) X -n2-n2-X 1 3.000 180.000 -2.000 double bond X -n2-n2-X 1 2.800 0.000 1.000 double bond X -n2-ne-X 1 3.000 180.000 -2.000 double bond X -n2-ne-X 1 2.800 0.000 1.000 double bond X -n2-nf-X 1 3.000 180.000 -2.000 double bond X -n2-nf-X 1 2.800 0.000 1.000 double bond X -ne-nf-X 1 3.000 180.000 -2.000 double bond X -ne-nf-X 1 2.800 0.000 1.000 double bond X -n2-nc-X 1 3.000 180.000 -2.000 same as X-n2-n2-X X -n2-nc-X 1 2.800 0.000 1.000 X -n2-nd-X 1 3.000 180.000 -2.000 same as X-n2-n2-X X -n2-nd-X 1 2.800 0.000 1.000 X -n2-ss-X 1 2.800 180.000 -2.000 X -n2-ss-X 1 1.300 180.000 1.000 X -ne-ss-X 1 2.800 180.000 -2.000 X -ne-ss-X 1 1.300 180.000 1.000 X -nf-ss-X 1 2.800 180.000 -2.000 X -nf-ss-X 1 1.300 180.000 1.000 X -ne-sy-X 3 1.500 180.000 -3.000 X -ne-sy-X 3 20.400 180.000 1.000 X -nf-sy-X 3 1.500 180.000 -3.000 X -nf-sy-X 3 20.400 180.000 1.000 X -nh-s4-X 4 3.000 0.000 -2.000 X -nh-s4-X 4 0.400 180.000 3.000 X -nh-sx-X 4 3.000 0.000 -2.000 X -nh-sx-X 4 0.400 180.000 3.000 X -no-no-X 4 1.600 180.000 -4.000 X -no-no-X 4 7.200 180.000 2.000 X -no-p5-X 6 14.400 0.000 -2.000 X -no-p5-X 6 2.400 0.000 3.000 X -no-py-X 6 14.400 0.000 -2.000 X -no-py-X 6 2.400 0.000 3.000 X -os-p2-X 1 3.000 180.000 -2.000 X -os-p2-X 1 2.000 180.000 1.000 X -os-pe-X 1 3.000 180.000 -2.000 X -os-pe-X 1 2.000 180.000 1.000 X -os-pf-X 1 3.000 180.000 -2.000 X -os-pf-X 1 2.000 180.000 1.000 X -p3-ss-X 2 2.300 0.000 3.000 X -p3-ss-X 2 2.300 0.000 3.000 c3-c -sh-hs 1 2.250 180.000 -2.000 c3-c -sh-hs 1 1.300 180.000 1.000 c2-c2-ss-c3 1 1.100 180.000 -2.000 c2-c2-ss-c3 1 0.700 180.000 3.000 c2-c2-n -c 1 0.650 180.000 -2.000 c2-c2-n -c 1 1.200 180.000 1.000 c -n -p2-c2 1 1.000 180.000 -2.000 c -n -p2-c2 1 1.900 180.000 1.000 n -c3-c -n 1 1.700 180.000 -1. n -c3-c -n 1 2.000 180.000 2. c -n -c3-c 1 0.850 180.000 -2. c -n -c3-c 1 0.800 0.000 1. c3-c3-n -c 1 0.50 180.0 -4. phi,psi,parm94 c3-c3-n -c 1 0.15 180.0 -3. phi,psi,parm94 c3-c3-n -c 1 0.53 0.0 1. phi,psi,parm94 c3-c3-c -n 1 0.100 0.0 -4. phi,psi,parm94 c3-c3-c -n 1 0.07 0.0 2. phi,psi,parm94 hn-n -c -o 1 2.50 180.0 -2. JCC,7,(1986),230 hn-n -c -o 1 2.00 0.0 1. J.C.cistrans-NMA DE c3-ss-ss-c3 1 3.50 0.0 -2. JCC,7,(1986),230 c3-ss-ss-c3 1 0.60 0.0 3. JCC,7,(1986),230 c3-n3-nh-ca 1 1.90 0.0 -2. c3-n3-nh-ca 1 1.90 0.0 3. c3-n3-p5-o 1 3.00 180.0 -2. c3-n3-p5-o 1 2.30 0.0 3. ca-nh-oh-ho 1 1.20 0.0 -1. ca-nh-oh-ho 2 3.00 0.0 2. oh-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230 oh-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2 os-p5-os-c3 1 0.25 0.0 -3. JCC,7,(1986),230 os-p5-os-c3 1 1.20 0.0 2. gg> ene.631g*/mp2 h1-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999 h1-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999 hc-c3-c -o 1 0.80 0.0 -1. Junmei et al, 1999 hc-c3-c -o 1 0.08 180.0 3. Junmei et al, 1999 hc-c3-c2-c2 1 0.38 180.0 -3. Junmei et al, 1999 hc-c3-c2-c2 1 1.15 0.0 1. Junmei et al, 1999 ho-oh-c3-c3 1 0.16 0.0 -3. Junmei et al, 1999 ho-oh-c3-c3 1 0.25 0.0 1. Junmei et al, 1999 ho-oh-c -o 1 2.30 180.0 -2. Junmei et al, 1999 ho-oh-c -o 1 1.90 0.0 1. Junmei et al, 1999 c2-c2-c -o 1 2.175 180.0 -2. Junmei et al, 1999 c2-c2-c -o 1 0.30 0.0 3. Junmei et al, 1999 c3-c2-c2-c3 1 6.65 180.0 -2. Junmei et al, 1999 c3-c2-c2-c3 1 1.90 180.0 1. Junmei et al, 1999 c3-c3-c3-c3 1 0.18 0.0 -3. Junmei et al, 1999 c3-c3-c3-c3 1 0.25 180.0 -2. Junmei et al, 1999 c3-c3-c3-c3 1 0.20 180.0 1. Junmei et al, 1999 c3-c3-n3-c3 1 0.30 0.0 -3. Junmei et al, 1999 c3-c3-n3-c3 1 0.48 180.0 2. Junmei et al, 1999 c3-c3-os-c3 1 0.383 0.0 -3. c3-c3-os-c3 1 0.1 180.0 2. c3-c3-os-c 1 0.383 0.0 -3. Junmei et al, 1999 c3-c3-os-c 1 0.80 180.0 1. Junmei et al, 1999 c3-os-c3-os 1 0.10 0.0 -3. Junmei et al, 1999 c3-os-c3-os 1 0.85 180.0 -2. Junmei et al, 1999 c3-os-c3-os 1 1.35 180.0 1. Junmei et al, 1999 c3-os-c3-na 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK c3-os-c3-na 1 0.65 0.0 2. Piotr et al. o -c -os-c3 1 2.70 180.0 -2. Junmei et al, 1999 o -c -os-c3 1 1.40 180.0 1. Junmei et al, 1999 os-c3-na-c2 1 0.00 000.0 -2. parm98, TC,PC,PAK os-c3-na-c2 1 2.50 0.0 1. parm98, TC,PC,PAK os-c3-c3-os 1 0.144 0.0 -3. parm98, TC,PC,PAK os-c3-c3-os 1 1.175 0.0 2. Piotr et al. os-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK os-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK oh-c3-c3-oh 1 0.144 0.0 -3. parm98, TC,PC,PAK oh-c3-c3-oh 1 1.175 0.0 2. parm98, TC,PC,PAK c3-o -c -oh 1.1 180. 2. c3-o -c -oh 1.1 180. 2.