30-May-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 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*1.3,2.3,5.2/rA:22nP2P2NNNNHHHHC3C3HHHHC3C3HHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4;s11;s11;s12;s12;s5;s6;s17;s17;s18;s18;/rC:-.5513,.9507,0;.5513,-.9507,0;.2843,1.662,1.3582;.2843,1.662,-1.3582;-.2843,-1.662,1.3582;-.2843,-1.662,-1.3582;1.2363,1.3067,1.4967;1.2363,1.3067,-1.4967;-1.2363,-1.3067,1.4967;-1.2363,-1.3067,-1.4967;.2843,3.1456,1.3313;.2843,3.1456,-1.3313;.1206,3.5398,2.337;1.2417,3.5418,.9812;.1206,3.5398,-2.337;1.2417,3.5418,-.9812;-.2843,-3.1456,1.3313;-.2843,-3.1456,-1.3313;-.1206,-3.5398,2.337;-1.2417,-3.5418,.9812;-.1206,-3.5398,-2.337;-1.2417,-3.5418,-.9812; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-11507.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_C2h.chk #N hf/sto-3g FOpt=(CalcFC,z-matrix) Freq 1/10=4,18=40,38=1/1,3 2/14=103,17=6,18=5,29=3,40=1/2 3/6=3,11=9,16=1,25=1,30=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=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 3/6=3,11=9,16=1,25=1,30=1/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 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 PEtAm2_bis_C2h 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 26 100 Berny optimization. local minimum Step number 26 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1.9604188 0.6064755 0.4944156 -78.99282 -78.99273 -15.28591 -15.28590 -15.28582 -15.28582 -11.03785 -11.03785 -11.03772 -11.03772 -7.30455 -7.30273 -5.12800 -5.12664 -5.12613 -5.12489 -5.12381 -5.12361 -1.15208 -1.13512 -1.08822 -1.08333 -0.88104 -0.83972 -0.79920 -0.79249 -0.73196 -0.68468 -0.60353 -0.58044 -0.57146 -0.56835 -0.56616 -0.52609 -0.50950 -0.50039 -0.48369 -0.46275 -0.39903 -0.37907 -0.35508 -0.30386 -0.28824 -0.28617 -0.24682 -0.19466 -0.19195 0.09601 0.09605 0.31725 0.38756 0.48159 0.49669 0.52589 0.62073 0.62886 0.65911 0.66493 0.66551 0.68362 0.70257 0.70303 0.72191 0.72657 0.74897 0.75217 0.75228 0.76017 0.82111 0.82426 1-AG. 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 P P N N N N H H H H C C H H H H C C H H H H 0.549708 0.549708 -0.483949 -0.483949 -0.483949 -0.483949 0.148409 0.148409 0.148409 0.148409 -0.037654 -0.037654 0.064314 0.034025 0.064314 0.034025 -0.037654 -0.037654 0.064314 0.034025 0.064314 0.034025 0.00000 0.0000 0.0000 0.0000 0.0000 -66.2515 -70.0386 -75.2006 8.0162 0.0000 0.0000 4.2454 0.4583 -4.7037 8.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -164.2806 -2158.0814 -644.5253 -87.1181 0.0000 -58.8945 0.0000 0.0000 0.0000 -374.2173 -123.1456 -426.5471 0.0000 0.0000 -16.9353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.886,.6951,0;.886,-.6951,0;-.351,1.7731,1.2854;-.351,1.7731,-1.2854;.351,-1.7731,1.2854;.351,-1.7731,-1.2854;.2275,1.2998,1.9894;.2275,1.2998,-1.9894;-.2275,-1.2998,1.9894;-.2275,-1.2998,-1.9894;.351,2.9834,.7841;.351,2.9834,-.7841;-.1624,3.8775,1.1458;1.3655,3.024,1.1813;-.1624,3.8775,-1.1458;1.3655,3.024,-1.1813;-.351,-2.9834,.7841;-.351,-2.9834,-.7841;.1624,-3.8775,1.1458;-1.3655,-3.024,1.1813;.1624,-3.8775,-1.1458;-1.3655,-3.024,-1.1813; 2.3168906 0.6263820 0.5700364 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 4.68D+02 ExpMxC= 4.68D+02 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 (BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BG)|(BU)|(AG)|(AU)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(AG)|(BU)|(AU)|(BG)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG) (AU)|(BG)|(BU)|(AU)|(BU)|(BG)|(AG)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(BG)|(AU)|(AG)|(BU)|(AG)|(AU)|(BU)|(BG)|(BG)|(AU) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 15 7 7 7 7 1 1 1 1 6 6 1 1 1 1 6 6 1 1 1 1 -0.005882217 0.000000000 0.020232843 0.005882217 0.000000000 -0.020232843 0.032889117 -0.003224878 -0.009475596 0.032889117 0.003224878 -0.009475596 -0.032889117 -0.003224878 0.009475596 -0.032889117 0.003224878 0.009475596 -0.003933188 0.009025666 -0.010053515 -0.003933188 -0.009025666 -0.010053515 0.003933188 0.009025666 0.010053515 0.003933188 -0.009025666 0.010053515 -0.050602331 0.052760401 -0.012193660 -0.050602331 -0.052760401 -0.012193660 0.029960173 0.008253327 0.020957792 -0.003487483 -0.009922579 -0.003275734 0.029960173 -0.008253327 0.020957792 -0.003487483 0.009922579 -0.003275734 0.050602331 0.052760401 0.012193660 0.050602331 -0.052760401 0.012193660 -0.029960173 0.008253327 -0.020957792 0.003487483 -0.009922579 0.003275734 -0.029960173 -0.008253327 -0.020957792 0.003487483 0.009922579 0.003275734 0.052760401 0.022858088 9 -1045.43250300 0.0000 1-AG. -78.97527 -78.97518 -15.27571 -15.27569 -15.27560 -15.27559 -11.07759 -11.07759 -11.07722 -11.07722 -7.28949 -7.28768 -5.11239 -5.11153 -5.11094 -5.11036 -5.10870 -5.10854 -1.16849 -1.15683 -1.07622 -1.07049 -0.94330 -0.92234 -0.77631 -0.76950 -0.75521 -0.69402 -0.64324 -0.60487 -0.59267 -0.58235 -0.54353 -0.54053 -0.48105 -0.47577 -0.47402 -0.47392 -0.45487 -0.44401 -0.44261 -0.37168 -0.32101 -0.31146 -0.30649 -0.29710 -0.18565 0.32239 0.35529 0.43398 0.49870 0.51218 0.56820 0.57197 0.60318 0.60495 0.60593 0.63641 0.68924 0.69769 0.69917 0.70686 0.74518 0.75078 0.75189 0.78246 0.78471 0.78504 0.82207 0.83132 1-AG. 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 P P N N N N H H H H C C H H H H C C H H H H 0.507650 0.507650 -0.481021 -0.481021 -0.481021 -0.481021 0.139582 0.139582 0.139582 0.139582 -0.031482 -0.031482 0.063370 0.055726 0.063370 0.055726 -0.031482 -0.031482 0.063370 0.055726 0.063370 0.055726 0.00000 36.010 1.587 97.093 0.000 0.000 148.860 36.452 -4.863 67.831 0.000 0.000 180.569 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -73.3181 -70.8937 -71.4591 9.2546 0.0000 0.0000 -1.4278 0.9966 0.4312 9.2546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -230.1750 -1908.1963 -432.2015 -8.4591 0.0000 6.8119 0.0000 0.0000 0.0000 -371.7014 -115.2304 -433.6013 0.0000 0.0000 24.0032 (BG)|(AU)|(BU)|(AU)|(BU)|(BG)|(AG)|(AG)|(BU)|(AG)|(BG)|(BU)|(AU)|(BG)|(AU)|(AG)|(BU)|(AG)|(AU)|(BG)|(BU)|(BG)|(AU) (BU)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(BU)|(AU)|(AG)|(BG)|(AU)|(BG)|(AG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AU)|(BG)|(AU)|(BG) (BU)|(AG)|(BU)|(AG)|(AU)|(BG)|(BG)|(AU)|(AG)|(BU)|(BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(BG)|(AG)|(AU)|(BU)|(AU)|(BG)|(AU)|(BG)|(BU)|(AG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG) (BU)|(AG)|(BU)|(AG)|(BG)|(AU)|(BG)|(AU)|(BU)|(AG)|(BU)|(AG)|(BU)|(BG)|(AG)|(AU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AU)|(BG)|(AG)|(BU)|(AG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AU)|(AG)|(BG)|(BU)|(AU)|(AG)|(BG)|(BU)|(AG)|(BU)|(AU)|(BG)|(AG)