27-Nov-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 742.5307220000004 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/usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-657.inp -scrdir=/nqs/cpye/ mem=8Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2Ph2iPr4_bis_PPrelaxed_guess.chk #N uhf/3-21g FOpt=(ReadFC,z-matrix) geom=modify guess=(mix,always) SCF 1/10=3,18=40,29=6,38=1/1,3 2/14=103,29=3,40=1/2 3/5=5,11=2,16=1,25=1,30=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,22=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=5,11=2,16=1,25=1,30=1/1,2,3 4/7=2,9=2,13=1/1 5/5=2,8=3,13=1,22=1,38=5/2,8 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 Berny optimization. local minimum Step number 5 out of a maximum of 209 on scan point 6 out of 11 All quantities printed in internal units (Hartrees-Bohrs-Radians) |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.034037 0.005703 0.050000 0.008357 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.933499e-01 5 0.0591258 0.0462982 0.0360541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 742.5307220000004 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0.0545081 0.0473507 0.0330777 functional with IExCor= 205 diagonalized for initial guess. = 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 : IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 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(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) 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1.10120 1.10470 1.10872 1.11741 1.12160 1.12796 1.12936 1.13505 1.13669 1.13856 1.14739 1.14755 1.15240 1.15717 1.15902 1.16692 1.17265 1.17320 1.18021 1.18194 1.18545 1.19074 1.19084 1.19598 1.19891 1.20073 1.20098 1.20766 1.21580 1.21974 1.22230 1.22422 1.23097 1.24011 1.24216 1.24382 1.24928 1.25432 1.26200 1.26925 1.27357 1.27750 1.27772 1.27940 1.28141 1.28799 1.29509 1.29999 1.30114 1.30241 1.30341 1.30805 1.30885 1.31010 1.31688 1.32292 1.32950 1.33098 1.33304 1.33376 1.33415 1.34103 1.34123 1.34389 1.34920 1.35144 1.35298 1.35532 1.35775 1.35924 1.36479 1.36623 1.37031 1.37158 1.37845 1.37969 1.38282 1.38893 1.38941 1.39255 1.39288 1.39692 1.40086 1.40330 1.40413 1.40685 1.40822 1.40854 1.41262 1.41510 1.41589 1.41858 1.42207 1.42544 1.43180 1.43346 1.43977 1.44152 1.44738 1.44851 1.45270 1.45358 1.45442 1.45611 1.45965 1.45992 1.46347 1.46709 1.47384 1.47613 1.49008 1.49517 1.49834 1.50160 1.50197 1.50638 1.50771 1.51629 1.51896 1.51931 1.53014 1.53101 1.53122 1.53904 1.54001 1.54142 1.54157 1.54868 1.55492 1.55859 1.56700 1.56933 1.58112 1.58545 1.58614 1.58975 1.61175 1.61898 1.62214 1.62820 1.63004 1.63717 1.63875 1.64140 1.65012 1.66030 1.66362 1.66717 1.68889 1.69035 1.70620 1.71898 1.72817 1.73160 1.73866 1.74744 1.75326 1.75541 1.76977 1.77449 1.78379 1.78694 1.78946 1.80187 1.81206 1.82886 1.83269 1.83664 1.83756 1.84537 1.84866 1.85126 1.85373 1.86740 1.87757 1.87844 1.88360 1.91622 1.92593 1.93160 1.93256 1.95566 1.96457 1.98699 1.99712 2.01576 2.04129 2.07669 2.09625 2.10758 2.12079 2.14292 2.15263 2.16289 2.16524 2.16999 2.19636 2.21408 2.22364 2.23755 2.24190 2.24625 2.24725 2.26219 2.26998 2.27866 2.27974 2.28384 2.30640 2.30807 2.32340 2.32768 2.33092 2.34619 2.36947 2.37100 2.38119 2.57750 2.58102 2.65307 2.66274 2.68213 2.69844 2.70070 2.72233 2.75635 2.75769 2.79076 2.79516 2.83868 2.84522 3.11914 3.15799 3.23543 3.26516 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 P P N N N N C C H H H H C C H H H H C C C C C C H H C C H H C C H H C C C C C C C C H H C C H H C C H H C C C C C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H C C C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.896492 0.896492 -1.074817 -1.067177 -1.074817 -1.067177 -0.173180 -0.213203 0.243093 0.214617 0.239284 0.231237 -0.173180 -0.213203 0.243093 0.214617 0.239284 0.231237 0.274816 0.285175 0.012051 0.014049 -0.239385 -0.236667 0.234302 0.240842 -0.233658 -0.233592 0.234341 0.235197 -0.235576 -0.238285 0.237467 0.233700 0.012529 0.019951 0.274816 0.285175 0.012051 0.014049 -0.239385 -0.236667 0.234302 0.240842 -0.233658 -0.233592 0.234341 0.235197 -0.235576 -0.238285 0.237467 0.233700 0.012529 0.019951 -0.382855 -0.372384 -0.372710 -0.386994 0.289699 0.281736 0.251578 0.275469 -0.549121 -0.543516 -0.545616 -0.565108 -0.551513 -0.560346 -0.546838 -0.543044 0.199871 0.194640 0.207718 0.192867 0.195267 0.218002 0.190645 0.178358 0.283483 0.195741 0.198371 0.199173 0.194117 0.196750 0.198727 0.197757 0.265853 0.177491 0.201773 0.195670 0.225476 0.199852 0.203656 0.196702 -0.382855 -0.372384 -0.372710 -0.386994 0.289699 0.281736 0.251578 0.275469 -0.549121 -0.543516 -0.545616 -0.565108 -0.551513 -0.560346 -0.546838 -0.543044 0.199871 0.194640 0.207718 0.192867 0.195267 0.218002 0.190645 0.178358 0.283483 0.195741 0.198371 0.199173 0.194117 0.196750 0.198727 0.197757 0.265853 0.177491 0.201773 0.195670 0.225476 0.199852 0.203656 0.196702 0.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 P P N N N N C C H H H H C C H H H H C C C C C C H H C C H H C C H H C C C C C C C C H H C C H H C C H H C C C C C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H C C C C H H H H C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000009 -0.000019 -0.000010 0.000020 0.000009 -0.000019 -0.000001 0.000001 -0.000009 0.000019 0.000001 -0.000001 0.000009 -0.000019 -0.000001 0.000001 -0.000010 0.000020 0.000009 -0.000019 -0.000010 0.000020 0.000009 -0.000019 -0.000001 0.000001 -0.000009 0.000019 0.000001 -0.000001 0.000009 -0.000019 -0.000001 0.000001 -0.000010 0.000020 0.000001 -0.000002 0.000001 -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000001 -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.1012 0.1012 -375.5379 -371.0284 -366.3953 5.1475 0.0000 0.0000 -4.5507 -0.0412 4.5919 5.1475 0.0000 0.0000 0.0000 0.0000 1.2333 0.0000 0.0000 14.1081 0.0000 0.0000 -24.0337 17.6971 -8619.5610 -16935.2114 -22156.1292 474.0333 0.0000 659.7834 0.0000 0.0000 0.0000 -4341.3783 -5411.2340 -6518.5963 0.0000 0.0000 249.3287 (A)|(B)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|Beta|Orbitals: 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