17-May-2010 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 0 134.0724 AuxInfo=1/0/N:3;6;9;12;21;1;15;19;22;23;2;4;5;7;8;10;11;13;14;16;17;18;20/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0H0N0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.9352,1.2799,-.5116;-.4339,.5409,-.955;-2.0324,.7236,.2624;-2.8914,1.3889,.2382;-1.7545,.5983,1.3038;.0632,1.9615,.3178;-.085,3.0367,.2765;-.044,1.6572,1.3498;-2.5177,-.6306,-.2411;-3.3035,-1.0007,.4015;-2.8984,-.5726,-1.252;1.507,1.6492,-.1127;2.1567,1.8859,.7276;1.7933,2.3036,-.9285;-1.4151,-1.6469,-.2228;-.9648,-1.7165,-1.121;-1.7464,-2.5698,.0006;-.5867,-1.3788,.4487;1.7048,.2941,-.5958;2.5057,.193,-1.1808;1.5096,-.8555,.1913;.572,-.7664,1.052;2.1272,-1.8519,-.115; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /globalscratch/cpye/Gau-3234.inp -scrdir=/globalscratch/cpye/ mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2NH3NHCOO_C1_1 #N hf/6-31g* FOpt=(CalcFC,z-matrix) Freq geom=allcheck guess=read 1/10=4,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 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 3/5=1,6=6,7=1,11=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 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 73 126 Berny optimization. local minimum Step number 73 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1.6794277 1.1725498 0.7778159 -20.47469 -20.45914 -15.68296 -15.54097 -15.53817 -11.32697 -11.31832 -11.26906 -11.24435 -11.23386 -1.37361 -1.31920 -1.25410 -1.21680 -1.17049 -1.04259 -0.96366 -0.87291 -0.82941 -0.78730 -0.77430 -0.72579 -0.69036 -0.66443 -0.64649 -0.62532 -0.61872 -0.60209 -0.58528 -0.56642 -0.55503 -0.53734 -0.50987 -0.50623 -0.47923 -0.40647 -0.38844 -0.37813 -0.36765 -0.35542 0.15385 0.20811 0.23072 0.24912 0.26977 0.27266 0.28774 0.30346 0.31459 0.31628 0.32052 0.33692 0.35785 0.36235 0.38607 0.41114 0.42316 0.44988 0.47187 0.49722 0.55475 0.60456 0.65257 0.69794 0.70274 0.72364 0.76028 0.78556 0.80664 0.82927 0.83529 0.86568 0.87421 0.87902 0.91770 0.94484 0.95129 0.98034 0.98941 1.02063 1.03072 1.04969 1.06434 1.08612 1.09854 1.10665 1.12086 1.12404 1.13046 1.14559 1.17510 1.17799 1.18512 1.18822 1.21294 1.22394 1.24614 1.25965 1.26899 1.28810 1.32129 1.35789 1.39713 1.40914 1.42114 1.45586 1.52304 1.53598 1.56041 1.66215 1.68228 1.70108 1.71658 1.78683 1.79833 1.81580 1.82114 1.88697 1.92646 1.93536 1.98510 2.02658 2.05436 2.10686 2.12359 2.14971 2.17685 2.18487 2.20813 2.23846 2.26115 2.26922 2.28519 2.28900 2.32204 2.33137 2.34976 2.40808 2.41427 2.44240 2.47659 2.52840 2.56095 2.59257 2.63045 2.67795 2.70165 2.72031 2.75970 2.76949 2.80522 2.82041 2.84239 2.86036 2.95104 2.97563 2.99292 3.00548 3.08825 3.15220 3.17254 3.21324 3.33232 3.39498 3.54457 3.59527 4.22846 4.36680 4.45109 4.51226 4.65406 4.73290 4.75412 4.86811 4.88012 4.99300 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 N H C H H C H H C H H C H H N H H H N H C O O -0.732004 0.359643 -0.104938 0.175360 0.185785 -0.112587 0.154214 0.179929 -0.194995 0.210686 0.212894 -0.111613 0.166618 0.165549 -0.933356 0.432093 0.425321 0.560850 -0.810053 0.370182 0.899563 -0.827958 -0.671183 0.00000 -7.3353 -0.0902 -1.8865 7.5746 -56.0208 -61.0218 -63.0635 20.7886 -2.2253 5.2729 4.0146 -0.9864 -3.0281 20.7886 -2.2253 5.2729 -30.3269 -18.6279 -6.3326 -30.8637 5.7674 -1.4065 0.4955 -6.5022 1.3836 -5.1529 -1005.2862 -702.8571 -169.6263 76.6329 -13.3750 93.5121 8.6663 -4.2836 10.8901 -316.2985 -191.7004 -152.2110 -3.2297 -4.3575 11.4298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0724 AuxInfo=1/0/N:3;6;9;12;21;1;15;19;22;23;2;4;5;7;8;10;11;13;14;16;17;18;20/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0H0N0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0973,1.622,-.6157;.2004,1.0678,-1.4379;-1.2182,1.5835,.01;-1.7157,2.5307,-.1946;-1.1058,1.5323,1.087;1.2524,1.6659,.2581;1.8482,2.5483,.0319;.8929,1.8088,1.2688;-2.1737,.4668,-.4535;-3.1448,.915,-.6381;-1.8378,.0674,-1.404;2.2345,.4511,.24;2.5294,.2573,1.2625;3.1361,.7314,-.2889;-2.2911,-.6509,.4942;-2.1772,-1.5149,-.0119;-3.1971,-.6861,.9161;-.7765,-.9855,1.1362;1.7998,-.7946,-.3594;2.0799,-.9706,-1.2981;.6208,-1.3778,-.0534;.1944,-1.0365,1.1496;.0221,-2.1228,-.7833; 1.6001697 1.2817972 0.8516529 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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 23 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 1 7 1 6 8 8 -0.004088947 -0.000121356 0.000500389 0.003699400 0.000668839 0.000779158 -0.000602414 0.000276507 -0.002011022 0.000105501 0.000347363 -0.000177000 -0.000669299 -0.000243072 -0.000451039 -0.001082935 -0.001500510 -0.000606808 0.000771522 0.000016455 0.000182624 -0.000080246 0.000286536 -0.000809782 0.001779191 0.001743037 0.001993469 0.000294613 0.000087784 -0.000775394 -0.000019321 -0.000094977 -0.000173729 0.002261451 -0.001854936 -0.001087851 0.000314185 0.000073867 -0.000159646 0.000448042 -0.000487358 0.000117140 0.003665481 -0.003256431 0.003591138 -0.000029294 -0.001337986 0.000838764 -0.000293293 -0.000094802 -0.000559139 -0.004933022 0.006092659 -0.004040975 -0.004806964 0.002224768 -0.000513735 -0.000917596 0.000022646 0.000470970 0.005992841 -0.003951221 0.001943319 -0.000997666 0.001304423 0.001476756 -0.000811229 -0.000202236 -0.000527605 0.006092659 0.001984163 11 -509.965022591 0.0000 -20.56737 -20.51674 -15.57722 -15.56622 -15.53828 -11.38472 -11.26122 -11.26111 -11.24901 -11.24825 -1.45225 -1.33683 -1.23595 -1.21416 -1.18510 -1.01354 -0.95735 -0.86930 -0.83296 -0.82151 -0.71134 -0.69983 -0.68829 -0.66884 -0.64767 -0.63730 -0.61644 -0.59897 -0.58849 -0.57135 -0.55788 -0.53855 -0.51851 -0.51015 -0.48489 -0.46811 -0.43568 -0.42124 -0.39406 -0.34290 0.21160 0.22208 0.23881 0.24467 0.26240 0.27859 0.28229 0.29715 0.31349 0.32649 0.34692 0.35799 0.37579 0.38473 0.40006 0.40776 0.44575 0.45363 0.49061 0.51442 0.55437 0.58094 0.64561 0.70161 0.73836 0.74653 0.75776 0.78961 0.80811 0.81215 0.82297 0.86931 0.88531 0.89809 0.92146 0.93554 0.95093 0.98083 0.99637 1.03008 1.04794 1.05929 1.06428 1.09272 1.10226 1.12423 1.12983 1.13775 1.15739 1.16079 1.16830 1.18125 1.20650 1.21623 1.22767 1.24037 1.25355 1.27215 1.28090 1.30612 1.32179 1.36110 1.36818 1.38937 1.39862 1.46544 1.50391 1.50838 1.52913 1.59472 1.63734 1.67212 1.68016 1.70869 1.75834 1.79540 1.84099 1.85789 1.92727 1.95577 1.97586 2.02043 2.03891 2.07606 2.10284 2.13237 2.14348 2.16253 2.19390 2.21458 2.24876 2.26538 2.27872 2.32335 2.33816 2.38349 2.40309 2.40965 2.42718 2.48911 2.52376 2.53502 2.54018 2.56324 2.62952 2.66985 2.71239 2.73740 2.75563 2.77740 2.83225 2.85351 2.89441 2.92803 2.93884 2.99016 3.03032 3.06654 3.07294 3.14207 3.16715 3.18481 3.23622 3.36372 3.52717 3.55624 4.28629 4.32331 4.43741 4.53231 4.63776 4.68140 4.74798 4.88293 4.91559 4.97619 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 N H C H H C H H C H H C H H N H H H N H C O O -0.769118 0.351612 -0.085460 0.156299 0.176035 -0.103400 0.157973 0.174477 -0.169233 0.168404 0.187597 -0.119115 0.196423 0.172496 -0.948660 0.396710 0.364333 0.548974 -0.776683 0.383939 0.956765 -0.770952 -0.649418 0.00000 80.910 0.926 77.250 -3.997 1.681 58.866 65.654 -0.977 65.764 -3.630 1.256 61.132 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2953 2.1576 -0.2255 2.5266 -47.3898 -71.4811 -61.3987 2.5658 -3.4635 0.1156 12.7001 -11.3912 -1.3088 2.5658 -3.4635 0.1156 -23.6913 -4.9881 -4.9304 -4.8252 -6.2826 -0.7117 2.2087 -0.1886 13.4293 4.7989 -847.7137 -773.9169 -198.9042 30.6314 -38.9075 7.4622 -6.5203 -13.8871 3.9052 -261.4342 -177.4615 -164.7914 0.0153 -4.3259 -0.4514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)