21-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:2;3;6;9;12;1;15;18;22;23;4;5;7;8;10;11;13;14;16;17;19;20;21/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0H0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0548,.5993,-.2351;-.0559,-.8314,.0998;-1.1924,1.353,.095;-1.0834,2.3519,-.3302;-1.3175,1.4675,1.1776;1.2342,1.2111,.4404;1.1261,2.2939,.3827;1.2797,.9352,1.4986;-2.4629,.6927,-.4895;-3.2518,1.4495,-.5465;-2.2531,.3467,-1.5014;2.5533,.8167,-.2662;3.3698,1.3955,.1795;2.4834,1.0947,-1.3183;-2.8617,-.4799,.3353;-3.651,-.9423,-.1433;-3.2637,-.1195,1.2161;2.787,-.6495,-.1943;3.6856,-.8458,-.6859;2.8402,-.9133,.8134;1.9838,-1.1186,-.6663;.2296,-1.3487,1.1621;-.513,-1.5435,-.999; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /globalscratch/cpye/Gau-12301.inp -scrdir=/globalscratch/cpye/ mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NCOOEt2NH2NH3_C1_1_CPCM #N hf/sto-3g FOpt=(CalcFC,z-matrix) Freq SCRF=(CPCM,Read,Solvent=H2O) 1/10=4,14=-1,18=40,38=1,40=2/1,3 2/14=103,17=6,18=5,29=3,40=1/2 3/6=3,11=9,16=1,25=1,30=1,70=2103,71=2,72=1/1,2,3 4//1 5/5=2,38=5,53=1/2 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=4,14=-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 3/6=3,11=9,16=1,25=1,30=1,70=2105,71=1,72=1/1,2,3 4/5=5,16=3/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/14=-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 NCOOEt2NH2NH3_C1_1_CPCM 0 1 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) 2.2585524 0.8988371 0.7544449 -20.05671 -19.92597 -15.58954 -15.30021 -15.27395 -11.14406 -11.08102 -11.06233 -11.05946 -11.03253 -1.30265 -1.23157 -1.12851 -1.09875 -1.03218 -0.97958 -0.90156 -0.81596 -0.77412 -0.75998 -0.75006 -0.64830 -0.63130 -0.59838 -0.57201 -0.55382 -0.54288 -0.51811 -0.50861 -0.47449 -0.45773 -0.44662 -0.42831 -0.39954 -0.36927 -0.30965 -0.26369 -0.20169 -0.16465 -0.12585 0.41124 0.47706 0.50566 0.52456 0.53932 0.56154 0.60126 0.62473 0.64278 0.65079 0.66043 0.69098 0.69854 0.70475 0.73050 0.74199 0.75597 0.76473 0.78715 0.80622 0.81775 0.90553 1.12844 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 C C H H C H H C H H C H H N H H N H H H O O -0.325004 0.250099 -0.016191 0.051447 0.043894 -0.031209 0.077430 0.063575 -0.016925 0.046366 0.071221 -0.001187 0.117277 0.113767 -0.387680 0.148636 0.145758 -0.341707 0.334268 0.332051 0.337108 -0.478703 -0.534289 0.00000 11.8043 5.5623 0.2125 13.0509 -10.7531 -63.1083 -60.4885 -9.8723 -4.6569 1.3066 34.0302 -18.3250 -15.7052 -9.8723 -4.6569 1.3066 89.5401 3.2211 0.1738 17.0394 -22.9564 -6.0154 7.2258 2.6476 0.2443 3.4953 -757.5995 -449.6317 -176.9438 -59.0771 -42.5917 -10.7815 -2.9178 -9.9778 1.7480 -253.6881 -212.3579 -114.9154 9.6168 -5.7788 -7.3107 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:2;3;6;9;12;1;15;18;22;23;4;5;7;8;10;11;13;14;16;17;19;20;21/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0H0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0711,-.2047,-.3293;-.0199,1.2526,-.2362;-1.3731,-.6914,-.8658;-1.2019,-1.5018,-1.5718;-1.8693,.1206,-1.4006;1.1313,-.8868,-.8973;.7968,-1.7856,-1.4111;1.6401,-.2596,-1.6351;-2.3208,-1.2007,.2474;-3.1997,-1.6409,-.235;-1.8276,-1.9881,.8195;2.145,-1.3201,.1933;2.8523,-2.0303,-.2414;1.6092,-1.8235,.9976;-2.6875,-.1009,1.1824;-3.4534,-.4586,1.7777;-3.1348,.6382,.6159;2.8405,-.1272,.7513;3.2213,-.3641,1.679;3.6619,.0773,.1632;1.7541,1.0571,.5621;-.9543,1.9658,-.5733;1.1047,1.7926,.3233; 1.7951124 0.8991747 0.7268141 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+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 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 6 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 1 8 8 -0.012091501 0.012747383 -0.031726527 0.177945668 -0.098947424 0.067327260 -0.000996535 0.008283058 -0.003044863 -0.001619638 -0.002273864 -0.001601917 -0.000049457 -0.001439734 -0.000693999 -0.007655720 -0.016454539 -0.001735728 0.000549743 0.007841223 -0.001142021 0.000089162 0.003487580 -0.000480381 -0.000551711 0.002326685 0.001577132 -0.000407838 -0.000454656 0.000067788 -0.000779940 0.000119225 0.000753022 -0.011462657 -0.021098847 -0.049051960 0.004037691 0.004710462 0.014216010 0.002864051 0.002232895 0.004126679 -0.001929048 -0.003117282 0.000779621 -0.000716798 -0.001712273 -0.001474201 0.000161082 -0.001881411 -0.001536882 -0.001064749 0.014044175 -0.008136780 -0.002569337 -0.003439258 0.013795419 0.009810418 -0.000721877 0.010582076 -0.000687492 0.002925988 0.010345698 -0.066209602 0.039626526 0.015712027 -0.086665791 0.053195965 -0.038657474 0.177945668 0.031834288 11 -503.508785594 0.0000 1-A. -20.23620 -20.20068 -15.35370 -15.32863 -15.30666 -11.17156 -11.08928 -11.08863 -11.07664 -11.06898 -1.34554 -1.24578 -1.16307 -1.13933 -1.10948 -0.95679 -0.90667 -0.79955 -0.78409 -0.69554 -0.67036 -0.62725 -0.60645 -0.59916 -0.57580 -0.56116 -0.53876 -0.52816 -0.52130 -0.49192 -0.47767 -0.47390 -0.46387 -0.44338 -0.43080 -0.34616 -0.33481 -0.32975 -0.31627 -0.28167 0.33860 0.51058 0.55589 0.58775 0.59836 0.61482 0.62555 0.64152 0.64901 0.65171 0.68109 0.70309 0.71584 0.71769 0.72572 0.74587 0.75466 0.76976 0.77535 0.80370 0.81732 0.86851 1.00389 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 C C H H C H H C H H C H H N H H N H H H O O -0.309436 0.387882 -0.015034 0.069110 0.074498 -0.017809 0.080171 0.066359 -0.019681 0.051779 0.060696 -0.018500 0.070268 0.078344 -0.400259 0.152167 0.154232 -0.408149 0.190639 0.187935 0.272394 -0.337659 -0.369947 0.00000 49.936 3.592 48.233 4.158 2.145 49.582 32.060 2.422 34.414 5.959 1.750 44.650 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2275 -6.0703 -1.0277 6.9514 -36.2147 -64.1694 -55.5266 -0.5707 1.4028 0.0396 15.7556 -12.1992 -3.5564 -0.5707 1.4028 0.0396 21.7169 -10.9179 3.9368 2.4235 -10.7768 15.1257 8.4566 0.9273 2.2348 -3.2757 -929.3312 -551.7568 -231.1291 -9.2416 1.8624 -1.8678 2.6167 15.2331 -7.6997 -292.9012 -217.4271 -120.2975 -11.6172 -7.0293 1.9629 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)