Gaussian 03 16-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF STO-3G FOpt #N hf/sto-3g FOpt=(CalcFC,z-matrix) Freq 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1388,-.6605,.3591;-.7791,.2235,-.0369;-2.5856,-.7133,.0305;-3.0338,-1.5633,.5482;-2.7645,-.8512,-1.042;-.3928,-1.766,-.293;-.7095,-2.7118,.1501;-.578,-1.8238,-1.3703;-3.2716,.5914,.4934;-4.3567,.4872,.391;-3.0484,.7544,1.548;1.1253,-1.5884,-.0511;1.6583,-2.4691,-.4188;1.3043,-1.5032,1.0209;-2.7314,1.7448,-.2772;-3.1527,2.6039,.111;-3.1089,1.6814,-1.237;1.6365,-.3501,-.6866;1.9776,-.4823,-1.643;2.5038,.5099,.0476;3.2163,.1723,.9769;2.4024,1.8259,-.3968;3.0032,2.3284,.2068; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /globalscratch/cpye/Gau-21619.inp -scrdir=/globalscratch/cpye/ mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2NH2NHCOOH_C1_4 #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 NHEt2NH2NHCOOH_C1_4 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 73 126 Berny optimization. local minimum Step number 9 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00560 0.00717 0.00763 0.00984 0.01099 0.01374 0.02044 0.02700 0.06487 0.13418 0.13631 0.16892 0.17358 0.17863 0.18342 0.19408 0.20101 0.21132 0.21486 0.21593 0.23192 0.24047 0.25134 0.26204 0.28102 0.36096 0.36537 0.37234 0.38944 0.40498 0.42568 0.45229 0.45506 0.45725 0.45821 0.46633 0.46663 0.47153 0.47255 0.47659 0.48268 0.49090 0.49262 0.50221 0.51871 0.51922 0.53216 0.53703 0.54630 0.55197 0.56613 0.57299 0.58102 0.58988 0.59343 0.60051 0.61075 0.61309 0.61579 0.65528 0.88837 1.10204 1.22206 -1.50166357e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.000368 0.000103 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.456674e-09 Optimization completed. -- Stationary point found. 1 1.8962270 0.5983826 0.4926722 -20.30267 -20.24455 -15.33421 -15.31317 -15.29777 -11.19333 -11.08706 -11.07146 -11.06763 -11.06527 -1.37405 -1.26989 -1.15579 -1.13389 -1.10243 -0.95463 -0.89142 -0.78978 -0.76883 -0.72684 -0.64193 -0.62714 -0.59930 -0.59409 -0.58267 -0.56445 -0.54644 -0.53453 -0.51474 -0.48603 -0.47506 -0.46326 -0.45482 -0.44390 -0.42759 -0.36431 -0.34556 -0.32926 -0.30797 -0.29169 0.31412 0.51667 0.55791 0.59264 0.61213 0.61568 0.63270 0.64132 0.66229 0.67244 0.68408 0.69282 0.71355 0.71603 0.73603 0.74425 0.75267 0.76179 0.78326 0.78956 0.80607 0.82829 1.00088 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 N H C O O H -0.330298 0.174962 -0.016580 0.057103 0.039541 -0.015942 0.059240 0.043077 -0.021288 0.043664 0.070450 -0.004259 0.057850 0.084844 -0.383817 0.147903 0.143200 -0.366644 0.180044 0.398947 -0.284981 -0.284289 0.207270 0.00000 -1.4775 -0.2081 -1.9119 2.4252 -47.5085 -52.3145 -57.0671 -1.2596 -2.2203 3.5612 4.7882 -0.0178 -4.7704 -1.2596 -2.2203 3.5612 -17.1470 19.1755 -5.8979 8.4564 32.1098 -18.7368 3.0845 4.8064 5.1618 7.3497 -1783.9992 -550.5641 -139.8678 1.7794 -32.1537 9.3111 6.5331 2.5799 -1.8732 -337.2082 -341.6839 -122.5507 9.4125 14.5274 -6.8692 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3047,-.6331,.3281;-.9383,.3084,.1126;-2.7135,-.6638,-.1377;-3.1791,-1.5881,.2089;-2.7919,-.647,-1.2309;-.4655,-1.6131,-.4034;-.7768,-2.6207,-.1224;-.5717,-1.529,-1.4912;-3.4767,.5477,.4424;-4.5462,.4368,.2358;-3.3436,.5644,1.5242;1.0214,-1.4267,-.0243;1.6118,-2.25,-.4398;1.129,-1.4444,1.0604;-2.9132,1.8086,-.1131;-3.3782,2.5961,.3664;-3.2249,1.8823,-1.0955;1.512,-.1137,-.4975;1.58,-.0427,-1.519;2.6824,.4027,.138;3.0876,.1299,1.2528;3.2922,1.3365,-.698;4.0437,1.6896,-.161; 2.1586001 0.5131094 0.4548489 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 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 6 8 8 1 -0.001118711 0.000302187 -0.000007518 0.000118965 0.000191921 0.000163415 0.000112404 -0.000088037 -0.000119417 -0.000012642 -0.000020591 -0.000019484 -0.000031057 -0.000020723 0.000027906 0.000439115 0.000094603 0.002712202 -0.000257697 0.000281228 0.000037928 -0.001049009 -0.000941002 -0.000158606 0.000009626 -0.000020132 0.000105004 -0.000018485 0.000001542 -0.000047562 -0.000009329 0.000038436 -0.000020478 0.007113875 0.007197588 0.004606437 0.000467722 0.000514438 -0.000186868 -0.000101425 0.001075672 -0.001420050 -0.000066532 -0.000125960 -0.000190060 0.000045189 0.000055523 0.000016107 -0.000008788 0.000014450 0.000033471 -0.018964565 -0.011203702 -0.001608387 -0.004036303 -0.004104012 -0.000718479 0.016992679 0.005483138 -0.006508777 0.003610533 -0.003672190 0.003585021 -0.004090572 0.003656406 -0.001420188 0.000855005 0.001289213 0.001138382 0.018964565 0.003986143 10 -503.496863505 0.0000 PT152.500S 2010-05-16T13:44:19.000 1-A. -20.30266 -20.23199 -15.34827 -15.31479 -15.30011 -11.19341 -11.08870 -11.07296 -11.07243 -11.06715 -1.37303 -1.26874 -1.16179 -1.13807 -1.10494 -0.95698 -0.89280 -0.79214 -0.77094 -0.72795 -0.64897 -0.62634 -0.60148 -0.59412 -0.57578 -0.57004 -0.54565 -0.53791 -0.52347 -0.48740 -0.47985 -0.46410 -0.45969 -0.44149 -0.42981 -0.37455 -0.33899 -0.33068 -0.30705 -0.29359 0.32958 0.52483 0.55590 0.59055 0.60836 0.61357 0.62409 0.63884 0.64608 0.67174 0.68226 0.68782 0.70456 0.71391 0.73435 0.74084 0.75124 0.76034 0.78170 0.78990 0.80524 0.81469 1.01479 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 N H C O O H -0.328875 0.175014 -0.016236 0.057733 0.039016 -0.015635 0.061333 0.040703 -0.021322 0.044222 0.071507 -0.008440 0.054545 0.092380 -0.384660 0.148541 0.142954 -0.353250 0.184458 0.400324 -0.298222 -0.295757 0.209667 0.00000 42.515 2.662 48.061 3.454 0.115 38.188 31.250 1.313 36.712 6.276 -2.005 37.054 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4946 -0.1685 -2.5749 2.9820 -44.9297 -53.4059 -58.8886 -2.2048 -1.5116 2.5372 7.4784 -0.9979 -6.4805 -2.2048 -1.5116 2.5372 2.2228 14.8036 -6.2540 5.7793 34.0287 -12.0959 -3.6196 4.7276 3.0751 5.5834 -1897.6901 -467.5278 -163.6275 9.3808 -14.2896 -3.1654 -0.9168 -4.9438 -4.6333 -366.5926 -417.6151 -110.4270 12.3038 9.9813 -10.6222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CL152 CPYE 2010-05-16T00:00:00.000 1 NHEt2NH2NHCOOH_C1_4 0 1 H1N1=1.03301615 C1N=1.48408978 H1AC=1.09151158 H1BC=1.09610869 C2N=1.48320141 H2AC=1.0914096 H2BC=1.09624062 C3C=1.54489975 H3AC=1.09489895 H3BC=1.09014315 C4C=1.54566313 H4AC=1.09500518 H4BC=1.09012069 N2C=1.48863112 H2NAN=1.03259159 H2NBN=1.03329549 N3C=1.47945464 H3NAN=1.02621995 C5N=1.42841982 O1C=1.21714949 O2C=1.39371429 H1O=0.98882985 C1NH=106.86546721 H1ACN=108.83529797 H1BCN=112.37417589 C2NH=107.37448471 H2ACN=108.76555624 H2BCN=112.57206066 C3CN=109.56439223 H3ACC=109.40895576 H3BCC=108.92256834 C4CN=110.10017434 H4ACC=109.57259642 H4BCC=109.70011869 N2CC=109.7007823 H2NANC=107.59138064 H2NBNC=107.51868181 N3CC=110.34000858 H3NANC=113.6827376 C5NC=116.76506732 O1CN=126.81190838 O2CN=109.503196 H1OC=104.24301323 C1NHX=120.05100561 H1ACNH=188.52646541 H1BCNH=69.6931977 H2ACNH=-184.95750129 H2BCNH=-66.08719817 C3CNH=-51.7491655 H3ACCN=189.21084095 H3BCCN=-53.00887582 C4CNH=55.89163741 H4ACCN=-189.00922845 H4BCCN=52.35920022 N2CCN=65.16167849 H2NANCC=185.71401997 H2NBNCC=73.59926997 N3CCN=-65.830139 H3NANCC=-68.71763699 C5NCC=-200.46310809 O1CNC=-24.33123368 O2CNO=182.4831184 H1OCO=-1.74853175 Version=AM64L-G03RevD.02 State=1-A HF=-503.4968635 RMSD=9.213e-09 RMSF=5.599e-06 Thermal=0. Dipole=-1.1004967,-0.4024908,-0.0576648 PG=C01 [X(C5H13N3O2)] 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 7 H2AC 1 H2ACN 2 H2ACNH 0 7 H2BC 1 H2BCN 2 H2BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C4C 1 C4CN 2 C4CNH 0 13 H4AC 7 H4ACC 1 H4ACCN 0 13 H4BC 7 H4BCC 1 H4BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N3C 7 N3CC 1 N3CCN 0 19 H3NAN 13 H3NANC 7 H3NANCC 0 19 C5N 13 C5NC 7 C5NCC 0 21 O1C 19 O1CN 13 O1CNC 0 21 O2C 19 O2CN 22 O2CNO 0 23 H1O 21 H1OC 22 H1OCO 0 Gaussian 03 63 C1[X(C5H13N3O2)] RHF STO-3G Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/STO-3G Freq 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.033;-.7112,-1.2293,-.4306;-.5991,-1.3414,-1.5105;-1.7851,-1.1873,-.215;-.7089,1.2253,-.4429;-.6454,1.2939,-1.5303;-1.7723,1.2155,-.177;-.1006,-2.4567,.2818;-.5109,-3.3727,-.1556;.9773,-2.4602,.1185;-.0442,2.4763,.1753;-.4669,3.3785,-.2788;1.0266,2.4623,-.0289;-.3468,-2.3605,1.7468;.1553,-3.1411,2.1995;-1.3464,-2.5664,1.9084;-.2156,2.4766,1.6448;-1.1852,2.6244,1.9466;.6915,3.2829,2.3981;1.8063,3.6361,2.0605;.1312,3.5775,3.6397;.8422,4.0728,4.1161; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/STO-3G Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/6=3,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 NHEt2NH2NHCOOH_C1_4 Z-Matrix taken from the checkpoint file: NHEt2NH2NHCOOH_C1_4.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,7,H2AC,1,H2ACN,2,H2ACNH,0 H,7,H2BC,1,H2BCN,2,H2BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 C,7,C4C,1,C4CN,2,C4CNH,0 H,13,H4AC,7,H4ACC,1,H4ACCN,0 H,13,H4BC,7,H4BCC,1,H4BCCN,0 N,10,N2C,4,N2CC,1,N2CCN,0 H,16,H2NAN,10,H2NANC,4,H2NANCC,0 H,16,H2NBN,10,H2NBNC,4,H2NBNCC,0 N,13,N3C,7,N3CC,1,N3CCN,0 H,19,H3NAN,13,H3NANC,7,H3NANCC,0 C,19,C5N,13,C5NC,7,C5NCC,0 O,21,O1C,19,O1CN,13,O1CNC,0 O,21,O2C,19,O2CN,22,O2CNO,0 H,23,H1O,21,H1OC,22,H1OCO,0 Variables: H1N1=1.03301615 C1N=1.48408978 H1AC=1.09151158 H1BC=1.09610869 C2N=1.48320141 H2AC=1.0914096 H2BC=1.09624062 C3C=1.54489975 H3AC=1.09489895 H3BC=1.09014315 C4C=1.54566313 H4AC=1.09500518 H4BC=1.09012069 N2C=1.48863112 H2NAN=1.03259159 H2NBN=1.03329549 N3C=1.47945464 H3NAN=1.02621995 C5N=1.42841982 O1C=1.21714949 O2C=1.39371429 H1O=0.98882985 C1NH=106.86546721 H1ACN=108.83529797 H1BCN=112.37417589 C2NH=107.37448471 H2ACN=108.76555624 H2BCN=112.57206066 C3CN=109.56439223 H3ACC=109.40895576 H3BCC=108.92256834 C4CN=110.10017434 H4ACC=109.57259642 H4BCC=109.70011869 N2CC=109.7007823 H2NANC=107.59138064 H2NBNC=107.51868181 N3CC=110.34000858 H3NANC=113.6827376 C5NC=116.76506732 O1CN=126.81190838 O2CN=109.503196 H1OC=104.24301323 C1NHX=120.05100561 H1ACNH=188.52646541 H1BCNH=69.6931977 H2ACNH=-184.95750129 H2BCNH=-66.08719817 C3CNH=-51.7491655 H3ACCN=189.21084095 H3BCCN=-53.00887582 C4CNH=55.89163741 H4ACCN=-189.00922845 H4BCCN=52.35920022 N2CCN=65.16167849 H2NANCC=185.71401997 H2NBNCC=73.59926997 N3CCN=-65.830139 H3NANCC=-68.71763699 C5NCC=-200.46310809 O1CNC=-24.33123368 O2CNO=182.4831184 H1OCO=-1.74853175 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00552 0.00715 0.00738 0.00973 0.01127 0.01378 0.02051 0.02611 0.06499 0.13654 0.14750 0.17109 0.17365 0.17829 0.18340 0.19391 0.20104 0.21254 0.21500 0.22063 0.22949 0.23593 0.25154 0.26173 0.26758 0.36157 0.36568 0.37320 0.39012 0.40525 0.42563 0.45141 0.45419 0.45473 0.45766 0.46453 0.46665 0.47123 0.47233 0.47703 0.48255 0.49031 0.49290 0.50093 0.51941 0.52146 0.53281 0.53961 0.54280 0.55295 0.56705 0.57396 0.58118 0.58996 0.59598 0.60854 0.61031 0.61332 0.61882 0.65438 0.86803 1.09563 1.21428 Angle between quadratic step and forces= 74.40 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.000436 0.000113 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.771536e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.033016 0.000000 1.484090 2.039417 0.000000 2.107104 2.937307 1.091512 0.000000 2.154626 2.480667 1.096109 1.763163 0.000000 1.483201 2.045011 2.454631 2.781993 2.651514 0.000000 2.105368 2.943018 2.753279 2.635778 3.030711 1.091410 0.000000 2.156352 2.466291 2.677228 3.113285 2.403122 1.096241 1.762834 0.000000 2.474829 2.570929 1.544900 2.169053 2.166984 3.801553 4.200887 4.060804 0.000000 3.414732 3.612325 2.170190 2.443340 2.530434 4.611175 4.866751 4.758489 1.094899 0.000000 2.649814 2.800667 2.160426 2.527917 3.059766 4.091520 4.409625 4.599792 1.090143 1.767102 0.000000 2.482876 2.621001 3.813628 4.210052 4.074906 1.545663 2.160688 2.167974 4.934434 5.876907 5.041338 0.000000 3.422035 3.654248 4.616852 4.879780 4.752712 2.173038 2.437977 2.528445 5.873525 6.752514 6.027780 1.095005 0.000000 2.667885 2.871307 4.099944 4.393868 4.610806 2.171043 2.532772 3.067595 5.056015 6.035501 4.924916 1.090121 1.769910 0.000000 2.956963 2.490348 2.480583 3.422324 2.700715 4.217073 4.917665 4.303608 1.488631 2.161097 2.101007 5.094703 6.087245 5.319662 0.000000 3.837729 3.354257 3.364934 4.191909 3.662261 5.176267 5.849913 5.323808 2.052170 2.458421 2.338737 5.974259 7.002463 6.092817 1.032592 0.000000 3.469996 3.027419 2.767974 3.707791 2.569629 4.506809 5.217045 4.339660 2.051772 2.368094 2.934986 5.488876 6.395253 5.888244 1.033295 1.634036 0.000000 2.980798 2.560099 4.276278 4.967873 4.398396 2.483457 3.415350 2.707846 5.119354 6.127186 5.303169 1.479455 2.139403 2.084296 4.839953 5.657114 5.174889 0.000000 3.475871 3.021086 4.552729 5.293688 4.422850 2.809722 3.761761 2.615238 5.455786 6.390567 5.819896 2.112247 2.457101 2.969998 5.058915 5.924654 5.193438 1.026220 0.000000 4.123868 3.622007 5.507190 6.190849 5.739687 3.777036 4.601681 4.120094 6.168354 7.229375 6.185519 2.476395 2.918375 2.583740 5.774988 6.449351 6.213436 1.428420 2.039437 0.000000 4.552993 4.188046 6.017981 6.581314 6.429703 4.290154 4.938711 4.865395 6.627360 7.707398 6.451593 2.885053 3.272100 2.520208 6.379166 6.976744 6.959402 2.367560 3.159974 1.217149 0.000000 5.105217 4.428380 6.354737 7.159168 6.421376 4.786093 5.705015 4.875400 6.909442 7.944911 7.040435 3.639474 3.968954 3.937516 6.250736 6.871210 6.551941 2.304804 2.346870 1.393714 2.302862 0.000000 5.851434 5.177098 7.155284 7.940376 7.302702 5.594552 6.466633 5.781898 7.630495 8.689841 7.660164 4.343346 4.638061 4.450697 6.958076 7.495633 7.330925 3.126398 3.303748 1.896937 2.312049 0.988830 0.000000 C5H13N3O2 C1 1 C1 1 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3047,-.6331,.3281;-.9383,.3084,.1126;-2.7135,-.6638,-.1377;-3.1791,-1.5881,.2089;-2.7919,-.647,-1.2309;-.4655,-1.6131,-.4034;-.7768,-2.6207,-.1224;-.5717,-1.529,-1.4912;-3.4767,.5477,.4424;-4.5462,.4368,.2358;-3.3436,.5644,1.5242;1.0214,-1.4267,-.0243;1.6118,-2.25,-.4398;1.129,-1.4444,1.0604;-2.9132,1.8086,-.1131;-3.3782,2.5961,.3664;-3.2249,1.8823,-1.0955;1.512,-.1137,-.4975;1.58,-.0427,-1.519;2.6824,.4027,.138;3.0876,.1299,1.2528;3.2922,1.3365,-.698;4.0437,1.6896,-.161; 2.1586001 0.5131094 0.4548489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 1 -503.496863505 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT42.200S 2010-05-16T13:45:13.000 -20.30266 -20.23199 -15.34827 -15.31479 -15.30011 -11.19341 -11.08870 -11.07296 -11.07243 -11.06715 -1.37303 -1.26874 -1.16179 -1.13807 -1.10494 -0.95698 -0.89280 -0.79214 -0.77094 -0.72795 -0.64897 -0.62634 -0.60148 -0.59412 -0.57578 -0.57004 -0.54565 -0.53791 -0.52347 -0.48740 -0.47985 -0.46410 -0.45969 -0.44149 -0.42981 -0.37455 -0.33899 -0.33068 -0.30705 -0.29359 0.32958 0.52483 0.55590 0.59055 0.60836 0.61357 0.62409 0.63884 0.64608 0.67174 0.68226 0.68782 0.70456 0.71391 0.73435 0.74084 0.75124 0.76034 0.78170 0.78990 0.80524 0.81469 1.01479 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 N H C O O H -0.328875 0.175014 -0.016236 0.057733 0.039016 -0.015635 0.061333 0.040703 -0.021322 0.044222 0.071507 -0.008440 0.054545 0.092380 -0.384660 0.148541 0.142954 -0.353250 0.184458 0.400324 -0.298222 -0.295757 0.209667 0.00000 46.848 5.354 42.738 3.258 -1.350 40.332 32.267 3.988 32.485 4.942 -3.403 41.115 -0.5970 -0.0005 -0.0004 0.0002 0.6654 1.1327 33.1343 43.9816 51.7713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1342 43.9816 51.7713 98.1332 157.5707 175.8844 196.8905 226.8833 283.6790 319.3536 360.2155 491.3940 518.9882 534.1409 559.3404 628.9540 715.1434 748.7985 943.8425 977.3115 1023.0859 1040.5612 1082.5042 1132.9826 1142.2074 1201.5047 1283.5160 1286.3327 1305.7411 1343.5317 1358.1626 1367.7991 1413.4059 1442.2542 1467.1590 1525.0223 1567.0360 1602.3079 1615.7854 1661.2630 1681.8335 1717.9491 1763.6424 1775.2642 1800.1363 1814.7398 1833.5691 1840.2560 2019.3054 2135.1858 3555.3796 3556.7515 3573.1038 3581.5398 3684.4663 3686.4390 3707.2564 3717.6110 3902.2014 3992.2774 4052.2308 4087.3025 4264.2914 6.1178 6.5036 2.9834 3.8933 3.0901 3.1213 2.7512 2.2222 1.2914 2.5533 2.5111 4.1763 1.3019 2.0473 2.5654 2.2791 3.0359 3.7111 1.5618 1.2856 1.5001 1.7884 2.4086 1.5548 2.1461 1.3718 1.8000 2.1049 2.2278 2.0124 1.9884 1.5938 1.7613 1.3461 1.2456 1.1992 1.2731 1.2669 1.2965 1.5369 1.5399 1.6879 1.7515 1.5947 1.1087 1.1028 1.1107 1.1113 1.1003 8.7706 1.0664 1.0673 1.0682 1.0684 1.1081 1.1083 1.1093 1.1091 1.0540 1.0765 1.0783 1.0923 1.0669 0.0040 0.0074 0.0047 0.0221 0.0452 0.0569 0.0628 0.0674 0.0612 0.1534 0.1920 0.5942 0.2066 0.3441 0.4729 0.5312 0.9148 1.2260 0.8198 0.7235 0.9251 1.1409 1.6629 1.1759 1.6497 1.1668 1.7471 2.0520 2.2379 2.1403 2.1610 1.7569 2.0730 1.6497 1.5797 1.6432 1.8419 1.9164 1.9943 2.4990 2.5663 2.9351 3.2099 2.9610 2.1168 2.1398 2.2002 2.2174 2.6435 23.5587 7.9425 7.9548 8.0350 8.0747 8.8630 8.8737 8.9823 9.0316 9.4561 10.1090 10.4327 10.7517 11.4304 0.6139 1.9100 1.3089 2.8821 0.7951 7.9978 2.6419 14.7835 29.5373 8.9981 0.9429 19.5309 84.6658 15.6083 14.4910 27.6141 35.1763 122.5774 39.8023 47.6811 3.8840 5.9379 15.5592 21.8617 8.1902 26.4116 9.4337 7.3616 3.9252 1.1905 35.6356 65.4706 98.0560 86.9655 11.0386 2.4813 3.1047 20.0748 32.4257 3.2208 8.5683 14.9393 143.4751 24.8379 12.5814 2.0095 5.0522 2.6471 5.4857 152.3253 17.9967 3.4521 11.0261 9.0890 8.4687 3.6432 4.0926 2.3205 4.9452 1.5676 8.1474 4.0617 5.2101 0.9963 0.8872 0.0352 0.4252 0.4020 0.3033 0.4665 0.3212 2.8417 1.0485 0.4682 1.1433 4.8546 3.7781 0.6865 1.3073 4.2906 3.8172 13.8552 1.5333 4.1718 4.1577 7.6150 5.9206 1.5848 2.7957 4.9953 3.0683 10.0851 4.3138 8.8428 6.9204 4.2791 4.1220 14.6912 7.8680 12.6432 9.8937 7.4689 7.5675 2.3329 1.6036 8.0186 5.7942 13.4648 15.0518 2.1137 17.7891 12.2881 4.6140 46.7235 5.7335 50.0396 45.1862 48.0436 25.7838 29.6589 22.8564 56.3818 28.5324 39.7246 37.8712 71.1424 0.7455 0.7496 0.7486 0.7466 0.7481 0.7132 0.6787 0.6656 0.6926 0.1873 0.2848 0.7314 0.7448 0.7238 0.2332 0.7208 0.4730 0.4622 0.2593 0.7405 0.6158 0.2916 0.3782 0.2676 0.7499 0.6373 0.1896 0.7368 0.6550 0.4473 0.7411 0.7284 0.1476 0.7488 0.7452 0.5792 0.7482 0.7499 0.7497 0.7481 0.5683 0.4956 0.6886 0.7127 0.7243 0.7500 0.7428 0.7436 0.6874 0.1897 0.2232 0.1783 0.1726 0.1909 0.6352 0.6157 0.7037 0.7356 0.1124 0.2231 0.2278 0.7217 0.3129 0.8542 0.8569 0.8562 0.8549 0.8559 0.8326 0.8086 0.7992 0.8184 0.3156 0.4433 0.8449 0.8537 0.8398 0.3782 0.8378 0.6423 0.6322 0.4118 0.8509 0.7622 0.4515 0.5489 0.4222 0.8571 0.7785 0.3187 0.8485 0.7915 0.6181 0.8513 0.8428 0.2573 0.8564 0.8540 0.7336 0.8560 0.8571 0.8569 0.8559 0.7247 0.6628 0.8156 0.8323 0.8401 0.8571 0.8524 0.8529 0.8147 0.3189 0.3649 0.3027 0.2944 0.3206 0.7769 0.7621 0.8261 0.8476 0.2021 0.3649 0.3711 0.8383 0.4767 0.07 -0.08 0.00 0.12 -0.10 -0.01 0.06 0.02 0.04 0.00 0.06 0.06 0.03 0.01 0.04 0.00 -0.12 -0.02 0.00 -0.11 0.02 -0.06 -0.14 -0.02 0.17 0.08 0.05 0.16 0.18 0.06 0.18 0.07 0.04 0.02 -0.12 -0.11 0.00 -0.12 -0.15 0.09 -0.12 -0.12 0.28 0.03 0.04 0.35 0.08 0.04 0.27 0.06 0.04 -0.01 -0.12 -0.13 0.11 -0.17 -0.13 -0.16 0.05 0.00 -0.31 0.18 0.09 -0.13 0.04 0.03 -0.25 0.17 0.11 0.01 0.07 -0.08 -0.01 0.07 -0.10 0.01 0.02 -0.05 0.08 -0.04 -0.11 -0.02 0.11 -0.04 0.02 0.06 -0.06 -0.01 0.07 -0.07 0.05 0.07 -0.06 -0.07 -0.09 0.08 -0.07 -0.16 0.11 -0.03 -0.16 0.07 0.01 0.02 -0.01 -0.01 -0.05 0.10 -0.05 0.12 0.00 -0.20 0.01 0.16 -0.26 -0.07 0.24 -0.25 0.06 0.18 0.12 -0.05 -0.12 0.29 -0.21 -0.12 0.04 0.00 0.00 -0.21 0.22 0.14 0.28 -0.24 -0.09 0.19 -0.17 -0.02 0.05 0.07 -0.01 -0.01 0.07 -0.13 -0.01 -0.03 0.19 0.06 0.01 0.39 -0.16 -0.19 0.20 -0.01 0.05 -0.06 -0.03 0.06 -0.05 -0.06 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63.28 74.49 141.19 226.71 253.06 283.28 326.43 408.15 459.48 518.27 707.01 746.71 768.51 804.77 904.92 1028.93 1077.35 1357.98 1406.13 1471.99 1497.13 1557.48 1630.11 1643.38 1728.70 1846.69 1850.74 1878.67 1933.04 1954.09 1967.96 2033.57 2075.08 2110.91 2194.16 2254.61 2305.36 2324.75 2390.18 2419.78 2471.74 2537.48 2554.21 2589.99 2611.00 2638.09 2647.71 2905.33 3072.05 5115.39 5117.37 5140.89 5153.03 5301.12 5303.96 5333.91 5348.81 5614.39 5743.99 5830.25 5880.71 6135.36 0.233900 0.245042 0.245986 0.194760 -503.262963 -503.251822 -503.250877 -503.302103 153.766 37.584 107.814 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 30.835 151.989 31.622 36.111 1 0.594 1.983 5.632 2 0.595 1.980 5.071 3 0.596 1.977 4.749 4 0.604 1.950 3.491 5 0.621 1.894 2.579 6 0.628 1.872 2.372 7 0.636 1.844 2.162 8 0.651 1.800 1.903 9 0.682 1.704 1.511 10 0.705 1.637 1.313 11 0.735 1.554 1.121 12 0.847 1.269 0.680 13 0.874 1.208 0.612 14 0.889 1.174 0.578 15 0.915 1.119 0.525 0.261054e-89 -89.583269 -206.273101 0.100720e+19 18.003114 41.453702 0.117461e+05 4.069892 9.371273 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.122277e+07 6.087344 14.016628 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4946 -0.1685 -2.5749 2.9820 -44.9297 -53.4059 -58.8886 -2.2048 -1.5116 2.5372 7.4784 -0.9979 -6.4805 -2.2048 -1.5116 2.5372 2.2228 14.8036 -6.2540 5.7793 34.0287 -12.0959 -3.6196 4.7276 3.0751 5.5834 -1897.6901 -467.5278 -163.6275 9.3808 -14.2896 -3.1654 -0.9168 -4.9438 -4.6333 -366.5926 -417.6151 -110.4270 12.3038 9.9813 -10.6222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CL152 CPYE 2010-05-16T00:00:00.000 1 NHEt2NH2NHCOOH_C1_4 0 1 H1N1=1.03301615 C1N=1.48408978 H1AC=1.09151158 H1BC=1.09610869 C2N=1.48320141 H2AC=1.0914096 H2BC=1.09624062 C3C=1.54489975 H3AC=1.09489895 H3BC=1.09014315 C4C=1.54566313 H4AC=1.09500518 H4BC=1.09012069 N2C=1.48863112 H2NAN=1.03259159 H2NBN=1.03329549 N3C=1.47945464 H3NAN=1.02621995 C5N=1.42841982 O1C=1.21714949 O2C=1.39371429 H1O=0.98882985 C1NH=106.86546721 H1ACN=108.83529797 H1BCN=112.37417589 C2NH=107.37448471 H2ACN=108.76555624 H2BCN=112.57206066 C3CN=109.56439223 H3ACC=109.40895576 H3BCC=108.92256834 C4CN=110.10017434 H4ACC=109.57259642 H4BCC=109.70011869 N2CC=109.7007823 H2NANC=107.59138064 H2NBNC=107.51868181 N3CC=110.34000858 H3NANC=113.6827376 C5NC=116.76506732 O1CN=126.81190838 O2CN=109.503196 H1OC=104.24301323 C1NHX=120.05100561 H1ACNH=188.52646541 H1BCNH=69.6931977 H2ACNH=-184.95750129 H2BCNH=-66.08719817 C3CNH=-51.7491655 H3ACCN=189.21084095 H3BCCN=-53.00887582 C4CNH=55.89163741 H4ACCN=-189.00922845 H4BCCN=52.35920022 N2CCN=65.16167849 H2NANCC=185.71401997 H2NBNCC=73.59926997 N3CCN=-65.830139 H3NANCC=-68.71763699 C5NCC=-200.46310809 O1CNC=-24.33123368 O2CNO=182.4831184 H1OCO=-1.74853175 Version=AM64L-G03RevD.02 State=1-A HF=-503.4968635 RMSD=7.348e-10 RMSF=5.600e-06 ZeroPoint=0.2339002 Thermal=0.2450418 Dipole=-1.1004967,-0.4024908,-0.0576648 DipoleDeriv=-0.5215262,-0.0074089,-0.0055878,-0.0110103,-0.3737276,-0.0103503,-0.0031149,0.0008057,-0.2070627,0.2280598,0.0046177,0.0894629,0.0102161,0.1043643,-0.0062434,0.0114355,-0.0064096,0.0195371,0.2448253,0.0156311,-0.0297068,0.0483457,0.3782795,0.0486141,-0.0073344,0.1760391,0.1273856,0.0104963,-0.0135499,-0.0164849,-0.0065045,-0.0384175,0.0250933,-0.0002384,-0.011001,-0.0540668,-0.1034637,-0.0445144,-0.002023,0.0233037,-0.1170123,-0.0151272,0.022605,-0.0218308,-0.0171067,0.2588704,0.0032117,-0.0276292,-0.0177094,0.3957483,-0.0153877,-0.0283194,-0.168384,0.0885059,0.0107852,0.0084905,-0.0239048,-0.0086395,-0.0393546,-0.0372208,-0.0057542,0.008118,-0.0461246,-0.095965,0.0461621,0.0025946,-0.0236281,-0.1219772,0.0097229,0.0295713,0.0215436,-0.0152115,0.0967346,-0.0086035,-0.0490053,0.0367191,0.2489496,-0.1322143,-0.001813,-0.1184339,0.3653745,-0.0044845,-0.0137594,-0.0090416,-0.0223586,-0.1265952,-0.0287496,0.0144036,0.0613558,-0.0962483,-0.0184401,-0.0009398,0.0063655,0.0274309,0.0189139,-0.0005438,-0.0063973,0.03209,-0.012413,-0.0005759,-0.0355256,-0.0729869,0.0308388,0.2953421,0.1156911,0.1327779,0.2040091,0.5788015,0.0119854,0.0119398,-0.0142394,0.01424,-0.1126383,0.0144158,-0.0284522,-0.0977982,-0.1005239,0.0252587,0.0036988,0.0032887,-0.020639,0.0401811,0.0063982,-0.0240926,-0.0290029,0.0130969,-0.1433551,-0.0020225,-0.0232336,-0.0462282,-0.381484,-0.0856477,-0.0390298,-0.1225203,-0.4030169,0.1234611,0.0382084,0.0616266,0.1307204,-0.0139179,0.1561598,0.0289717,0.0870952,0.0988903,-0.0533161,-0.044855,0.020893,-0.1211858,0.1709505,0.0890706,-0.0156318,0.0445279,0.0907131,-0.4295856,-0.2152422,-0.1987732,-0.3808576,-0.8679497,-0.2251926,-0.302242,-0.1388416,-0.7065529,0.0728748,0.0233141,0.0226326,0.1064574,0.2882584,-0.0594503,-0.0470356,-0.0965091,0.0632285,1.1453418,0.3684583,0.1834566,0.3543911,0.8926025,0.4120248,0.2127068,0.4773687,1.45442,-0.6670046,-0.129557,0.0440617,-0.1439481,-0.4438543,-0.0670453,-0.0306014,-0.1117949,-0.6026171,-0.2328366,0.125269,0.1049333,0.1465516,-0.4030684,-0.118387,0.1476402,-0.1174075,-0.8090295,0.0418599,-0.1330233,-0.0666991,-0.1265057,0.2064068,-0.0756307,-0.0600552,-0.0730192,0.1700203 Polar=41.634864,4.6808663,41.6396199,1.7672456,4.3103079,46.6437483 PolarDeriv=1.7642766,0.173586,7.1679729,0.5589173,0.0925685,0.9407607,0.2425291,3.1498447,0.0823855,0.1226602,1.4043184,0.0073044,0.1545892,0.0203629,0.9692517,0.6104271,-0.0744565,-3.5860325,0.6329216,-0.0154578,-0.9424374,1.4196144,-0.0059389,-0.2934676,-0.0021525,0.0630241,-0.0059224,0.0907746,2.253072,0.1592244,0.3468383,0.0744359,1.2754121,1.1856173,0.0480466,5.189177,2.4374476,0.2664476,-5.012411,-0.6198102,-0.1373901,-0.9472084,-0.1231985,-1.8543646,-1.814848,0.1628181,-2.6873992,0.2435823,-0.7069822,0.2478673,-3.0408393,-0.3975071,0.9313399,3.009337,-0.1402264,-0.2932023,0.6515999,-2.0312436,-0.0731777,0.0381388,0.0467814,0.481285,-0.4942955,-0.0286767,-2.28323,-0.2252562,0.0670739,-0.0967667,-0.0030386,0.0266374,-0.6501551,-6.2655667,-5.3041538,-0.5205701,-0.1203862,-0.1122675,-0.0224007,0.0574731,-0.084766,-2.2807777,-0.2824332,-0.0490969,0.4954582,-0.0298943,0.1142722,-0.0782921,0.5110708,-1.8551599,-0.235999,-0.1856735,2.2886901,-0.7128402,-5.205107,-0.8172462,-0.1568796,-0.8366726,-0.3159625,-2.0632057,1.1034114,-0.4556663,-2.8055793,-0.2939186,-1.0208237,-0.5201837,-3.0307678,-0.1554736,-0.7094944,3.2454269,-0.4099147,0.2221793,0.6942099,-2.0673136,0.1144844,-0.0976939,0.0167256,0.3504173,0.2060718,0.0030396,-2.3082962,0.0288112,0.0671542,0.0831209,0.0127977,-0.3112799,0.3211001,-6.577691,-5.3379048,0.5286604,-0.1046466,-0.024785,0.0212131,0.0425416,-0.0038852,-2.2560712,0.4586535,0.0126272,0.5944138,0.0343904,0.1447364,0.0757619,0.5279408,-1.9061547,0.2186924,-0.0872246,-2.7111117,0.0278754,2.5032979,0.9355981,-0.4633348,1.0487179,-0.1349501,1.7531705,-0.7802039,-0.0257428,3.0285995,-0.9760117,0.3541642,-0.4346677,2.3160969,0.9855401,0.7150632,-3.447197,-0.7958854,-2.0202764,-0.7037938,-1.1027277,-0.0503792,-0.3400601,-0.0083109,-1.1055932,-5.899797,-0.0110397,-2.0009822,-0.407141,-0.0948697,0.1182312,-0.3776961,-0.8207165,-2.3738751,-2.1764979,5.5034734,-0.6773658,-0.0651948,-0.7971939,0.0988721,0.1072378,-0.202864,2.0571391,-0.440764,0.0398351,-0.8869727,0.062818,-0.2666552,-0.07035,-0.3902491,2.0448112,-0.221945,-0.3681521,-2.0116401,0.340457,2.6125339,1.3672372,0.4161675,0.8573287,0.0022014,2.0067635,1.4981413,-0.184076,3.1950359,0.2122003,0.3692797,-0.4182664,1.0289379,-0.3971722,-1.9638152,-4.3516199,-1.1854855,1.7536332,-0.7136824,-1.3773444,0.0459029,-0.5477421,0.0756932,-1.3747659,5.1993313,0.1757005,-2.1145076,0.6683535,-0.1967151,0.1758607,0.0070105,-0.9731118,2.3341424,-2.4709224,4.418253,0.3397857,-0.1063472,-0.9585874,-0.0091663,0.3282678,0.0556263,1.7231379,0.0427679,0.0480099,-1.0270953,0.0202508,-0.1933825,0.1978873,-0.2687062,2.0949374,0.2711312,-0.5170258,2.8746952,1.5606292,-0.7003423,-0.7230353,0.3036445,-0.1653046,1.7527718,-0.7223753,3.8534674,0.1870478,-1.2844686,3.0203773,-0.4008044,0.4486497,-1.131232,-0.4459665,0.9505355,4.1694227,1.8173643,-1.7296896,0.3626002,1.6514947,-0.4513338,0.7727498,-0.7954399,1.6886707,-4.0220389,-0.6195122,2.6245482,-1.7388187,0.3526641,-0.3032272,0.7047708,1.4920693,-2.2442703,3.091115,-5.1092677,-0.4115262,-0.0533228,1.7288014,0.1936031,-0.9314417,-0.9069301,-1.7791996,-0.7357401,0.3172521,1.0446751,-0.5479052,0.342726,0.0920938,0.2635112,-2.0379792,-0.3686738,1.2186572,3.5972429,0.2517889,-0.0374111,0.3315548,0.4312928,-0.084884,-0.6223548,0.6508097,-1.3519155,0.9490582,-0.062005,-1.9112152,-0.1117203,0.6474251,-0.0267615,1.0521431,0.6619038,3.7515362,-5.8675269,-0.6308867,-0.5086772,0.9780642,-0.3658748,-1.0500165,0.566865,-1.7016922,0.0649365,-0.4641511,0.602011,0.2595484,0.5588573,-0.0278654,0.1737651,-1.8802496,0.1889015,1.2100267,-4.8638415,-1.5119439,-1.1244581,-0.1826604,-0.1431887,0.6405041,-0.3490134,-2.0006204,-1.2757099,-0.2469602,0.4269913,0.6321871,-0.0692239,-0.5348401,-0.2068472,-1.628557,-1.0604782,-0.453695,9.530089,2.6900629,2.0318664,-0.1062967,0.6130031,1.5660841,1.0067782,3.3828434,2.6872173,-0.1287931,-0.6270699,0.174465,-0.8293606,-0.3504422,-0.629187,2.7832232,0.8451963,-1.6105687,-3.190109,-1.0707421,-1.3489454,-0.3663513,-1.7973277,-3.6702248,-0.2807434,-1.3346473,-0.8446571,-0.3356587,-0.2129594,-1.1740356,0.8372591,0.3871633,0.7776414,-0.9341782,0.3237369,2.0776645,2.0626136,1.4393953,0.7230822,2.3155811,1.3456404,2.5649118,0.0645991,1.1662074,2.7519414,0.4405505,2.6314421,1.7806833,0.1809231,0.2660415,0.5371179,1.4681,2.0933729,5.1355037 HyperPolar=-9.0772891,11.9489287,9.4981896,10.7834425,19.2455641,17.9830692,7.9379334,23.4617148,5.4823192,-23.0252949 PG=C01 [X(C5H13N3O2)] NImag=0 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 7 H2AC 1 H2ACN 2 H2ACNH 0 7 H2BC 1 H2BCN 2 H2BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C4C 1 C4CN 2 C4CNH 0 13 H4AC 7 H4ACC 1 H4ACCN 0 13 H4BC 7 H4BCC 1 H4BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N3C 7 N3CC 1 N3CCN 0 19 H3NAN 13 H3NANC 7 H3NANCC 0 19 C5N 13 C5NC 7 C5NCC 0 21 O1C 19 O1CN 13 O1CNC 0 21 O2C 19 O2CN 22 O2CNO 0 23 H1O 21 H1OC 22 H1OCO 0 Gaussian 03 16-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 3-21G FOpt #N hf/3-21g FOpt=(CalcFC,z-matrix) Freq geom=allcheck guess=read 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3047,-.6331,.3281;-.9383,.3084,.1126;-2.7135,-.6638,-.1377;-3.1791,-1.5881,.2089;-2.7919,-.647,-1.2309;-.4655,-1.6131,-.4034;-.7768,-2.6207,-.1224;-.5717,-1.529,-1.4912;-3.4767,.5477,.4424;-4.5462,.4368,.2358;-3.3436,.5644,1.5242;1.0214,-1.4267,-.0243;1.6118,-2.25,-.4398;1.129,-1.4444,1.0604;-2.9132,1.8086,-.1131;-3.3782,2.5961,.3664;-3.2249,1.8823,-1.0955;1.512,-.1137,-.4975;1.58,-.0427,-1.519;2.6824,.4027,.138;3.0876,.1299,1.2528;3.2922,1.3365,-.698;4.0437,1.6896,-.161; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2NH2NHCOOH_C1_4 #N hf/3-21g 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=5,11=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=5,11=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 16 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00462 0.00718 0.00867 0.01009 0.01491 0.01924 0.02572 0.02952 0.10096 0.11700 0.14432 0.15278 0.15440 0.15910 0.16434 0.17139 0.17371 0.17756 0.17945 0.18606 0.19087 0.19755 0.20414 0.20641 0.23400 0.25995 0.26265 0.26824 0.29096 0.29554 0.31311 0.33342 0.33710 0.34169 0.34367 0.35145 0.35433 0.36383 0.36554 0.38082 0.39271 0.39795 0.40634 0.41316 0.41759 0.42456 0.43039 0.43699 0.44098 0.45511 0.46359 0.47442 0.47868 0.48458 0.49394 0.55138 0.55801 0.56287 0.56895 0.58009 0.84078 0.97576 1.08328 -1.62365245e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000015 0.001084 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.842802e-08 Optimization completed. -- Stationary point found. 1 2.1586001 0.5131094 0.4548489 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.1721,.6389,.2146;.7794,-.2551,-.0222;2.6065,.6382,-.053;3.0737,1.4665,.468;2.8404,.7435,-1.1164;.4149,1.7609,-.3233;.7892,2.6808,.112;.5043,1.8595,-1.4095;3.1858,-.6836,.459;4.2701,-.6786,.3634;2.9326,-.7718,1.506;-1.0615,1.6155,.053;-1.6113,2.5012,-.2456;-1.1481,1.4854,1.1193;2.5389,-1.7993,-.2585;2.5693,-2.6745,.2313;2.8548,-1.9016,-1.2069;-1.6421,.4256,-.5729;-1.5413,.2783,-1.5538;-2.3899,-.4487,.1175;-2.6688,-.4026,1.2957;-2.8275,-1.4473,-.7007;-3.3604,-2.0835,-.207; 1.9034612 0.6236516 0.5244209 -20.50630 -20.44552 -15.51428 -15.46585 -15.45055 -11.36724 -11.20788 -11.19427 -11.19344 -11.18843 -1.45810 -1.35833 -1.22740 -1.19408 -1.15837 -1.00660 -0.94002 -0.84297 -0.80948 -0.79170 -0.72400 -0.67968 -0.66767 -0.65069 -0.63406 -0.62456 -0.59939 -0.58976 -0.58544 -0.57412 -0.52297 -0.52241 -0.50002 -0.48772 -0.48082 -0.46778 -0.44760 -0.39860 -0.38561 -0.35159 0.20948 0.24884 0.25544 0.27189 0.29877 0.30958 0.32221 0.32753 0.34826 0.35209 0.35433 0.36430 0.37196 0.38736 0.39795 0.42272 0.44819 0.45346 0.47382 0.48345 0.49867 0.56381 0.63963 0.91650 0.93817 0.95560 0.97166 0.98547 0.99511 0.99827 1.03482 1.04044 1.05584 1.06142 1.07511 1.15532 1.16468 1.21418 1.23528 1.24027 1.28224 1.29401 1.31591 1.33025 1.35722 1.37312 1.38131 1.38815 1.41525 1.44952 1.45107 1.50744 1.57385 1.58250 1.63974 1.68466 1.70244 1.76808 1.79728 1.81561 1.85142 1.89473 1.92518 1.96575 1.98768 2.00305 2.03776 2.15057 2.21449 2.37485 2.40593 2.90320 3.01422 3.12856 3.44289 3.68910 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 N H C O O H -0.693360 0.336203 -0.180045 0.205774 0.166483 -0.185927 0.212019 0.168080 -0.238838 0.176071 0.238533 -0.208079 0.200305 0.279138 -0.743433 0.286594 0.276936 -0.816881 0.348745 1.087782 -0.629329 -0.698886 0.412116 0.00000 -2.0449 -0.1909 -3.1404 3.7523 -47.6648 -56.5373 -64.9282 -1.9870 -3.1243 3.0293 8.7120 -0.1605 -8.5514 -1.9870 -3.1243 3.0293 -4.2853 15.1104 -9.5534 4.1702 45.3818 -15.7773 -10.3274 4.6175 4.3338 7.3085 -2025.1048 -492.0267 -186.4265 34.1552 -33.3716 -10.1568 1.2824 -13.0650 -4.8983 -375.0660 -466.1888 -121.1035 18.1150 11.4554 -18.5237 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 7 1 6 8 8 1 -0.020421336 0.001430006 0.022717411 0.007645863 -0.001222481 -0.018245514 0.007766904 -0.003361970 -0.002373003 0.000032938 0.000268798 0.005597484 0.002857010 -0.000306729 0.000240007 0.007320087 0.003345279 -0.001033919 0.000265001 0.000363846 0.005750757 0.002869631 -0.000305297 -0.000496152 0.003971166 0.004407807 -0.010229185 0.001089148 0.003908403 0.001145574 -0.006902882 0.002562388 0.000534580 0.008145640 -0.006389155 -0.009759161 0.001501595 -0.004522674 0.004217157 -0.008769799 -0.001744342 0.001918484 -0.013694562 -0.031181176 0.003717601 -0.003641863 0.018845304 -0.001846046 0.014758138 0.010296242 0.000858358 0.003822097 0.046430605 0.019981933 0.018890942 -0.010002160 -0.000714570 -0.018572227 -0.028345488 -0.011920884 -0.027376157 -0.005721195 0.009251178 0.037576696 0.008822376 -0.020073242 -0.019134031 -0.007578384 0.000761150 0.046430605 0.012889500 9 -507.155326956 0.0000 PT419.100S 2010-05-16T13:53:55.000 -20.48927 -20.41417 -15.50450 -15.45305 -15.43884 -11.34834 -11.20213 -11.19077 -11.18992 -11.18320 -1.45785 -1.34643 -1.23994 -1.19955 -1.15697 -1.01798 -0.94854 -0.85499 -0.81378 -0.80294 -0.74791 -0.68101 -0.66703 -0.65776 -0.64298 -0.62717 -0.60078 -0.59785 -0.59274 -0.56617 -0.52872 -0.52712 -0.50543 -0.49445 -0.48441 -0.46408 -0.43047 -0.38779 -0.37481 -0.33746 0.24855 0.26148 0.27023 0.28070 0.30580 0.31268 0.32349 0.33197 0.35014 0.35535 0.36343 0.37213 0.37875 0.39469 0.41060 0.43378 0.45674 0.47061 0.49594 0.50742 0.51452 0.61548 0.67538 0.91535 0.93630 0.95422 0.96628 0.98387 0.99447 1.01045 1.03872 1.05156 1.05738 1.06301 1.08277 1.15603 1.16817 1.21884 1.24774 1.27310 1.27882 1.30317 1.32977 1.34339 1.38351 1.38568 1.40301 1.40475 1.42277 1.43564 1.48874 1.50030 1.56771 1.58101 1.65554 1.68847 1.73296 1.79792 1.80324 1.84017 1.88562 1.91030 1.95441 1.98479 2.01440 2.04515 2.06913 2.19447 2.25506 2.39284 2.42537 2.85684 3.00950 3.10941 3.49904 3.78624 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 N H C O O H -0.744156 0.339215 -0.151181 0.201768 0.162276 -0.165005 0.211064 0.162886 -0.218158 0.179519 0.236379 -0.173880 0.211896 0.280056 -0.795930 0.304990 0.296088 -0.915644 0.371912 1.182820 -0.660321 -0.733706 0.417113 0.00000 78.572 4.655 68.804 3.170 -1.085 64.105 56.786 4.443 56.288 4.678 -2.832 63.546 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4196 -0.4859 -2.8416 3.7637 -55.2542 -51.7702 -64.9582 -1.5434 3.9286 -1.3681 2.0733 5.5573 -7.6307 -1.5434 3.9286 -1.3681 3.0958 -29.0353 -12.0389 -9.6616 -32.5748 -13.9959 11.7347 -2.7146 4.5811 3.6837 -1809.6536 -522.8437 -188.6627 49.5650 21.6103 11.3382 1.1847 13.0415 6.9215 -329.2926 -388.3534 -133.7685 2.3807 -8.3709 -21.1970 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CL152 CPYE 2010-05-16T00:00:00.000 1 NHEt2NH2NHCOOH_C1_4 0 1 H1N1=1.00478818 C1N=1.45911919 H1AC=1.08438068 H1BC=1.09384364 C2N=1.45652314 H2AC=1.08435697 H2BC=1.09434128 C3C=1.53131758 H3AC=1.08846177 H3BC=1.08078118 C4C=1.53055845 H4AC=1.08439461 H4BC=1.07769197 N2C=1.47586089 H2NAN=1.00335179 H2NBN=1.00489391 N3C=1.46442911 H3NAN=0.99700776 C5N=1.34178351 O1C=1.21159352 O2C=1.36318254 H1O=0.96563192 C1NH=109.91014667 H1ACN=109.57504153 H1BCN=112.85470129 C2NH=113.27938567 H2ACN=109.01523923 H2BCN=113.17127624 C3CN=108.1195698 H3ACC=110.09024015 H3BCC=107.80075527 C4CN=109.72463006 H4ACC=110.10613125 H4BCC=109.40911798 N2CC=108.91482994 H2NANC=114.13040431 H2NBNC=113.45273394 N3CC=110.76564901 H3NANC=120.03340105 C5NC=122.0391304 O1CN=127.14519266 O2CN=110.33066957 H1OC=110.66293861 C1NHX=113.98245353 H1ACNH=196.99923129 H1BCNH=77.19013968 H2ACNH=-189.88255909 H2BCNH=-70.83436281 C3CNH=-43.58092015 H3ACCN=185.47762676 H3BCCN=-56.2279911 C4CNH=51.60927511 H4ACCN=-186.42330297 H4BCCN=53.4518829 N2CCN=60.54127329 H2NANCC=202.94319188 H2NBNCC=74.09525687 N3CCN=-64.31146775 H3NANCC=-51.59678768 C5NCC=-227.25743166 O1CNC=-1.01238802 O2CNO=179.83260122 H1OCO=-0.62663653 Version=AM64L-G03RevD.02 State=1-A HF=-507.155327 RMSD=4.760e-09 RMSF=1.969e-05 Thermal=0. Dipole=-1.2455606,-0.7983868,0.0614349 PG=C01 [X(C5H13N3O2)] 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 7 H2AC 1 H2ACN 2 H2ACNH 0 7 H2BC 1 H2BCN 2 H2BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C4C 1 C4CN 2 C4CNH 0 13 H4AC 7 H4ACC 1 H4ACCN 0 13 H4BC 7 H4BCC 1 H4BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N3C 7 N3CC 1 N3CCN 0 19 H3NAN 13 H3NANC 7 H3NANCC 0 19 C5N 13 C5NC 7 C5NCC 0 21 O1C 19 O1CN 13 O1CNC 0 21 O2C 19 O2CN 22 O2CNO 0 23 H1O 21 H1OC 22 H1OCO 0 Gaussian 03 63 C1[X(C5H13N3O2)] RHF 3-21G Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.0048;-.5576,-1.2535,-.4969;-.2883,-1.383,-1.5393;-1.6489,-1.2885,-.4315;-.5438,1.2224,-.5756;-.3527,1.2258,-1.643;-1.6259,1.3169,-.4424;.0311,-2.3984,.3322;-.2884,-3.3566,-.0735;1.1079,-2.3368,.2629;.1514,2.4381,.0421;-.1665,3.3447,-.4607;1.2188,2.3302,-.0595;-.343,-2.2063,1.7468;.266,-2.6662,2.3983;-1.3068,-2.4174,1.9378;-.1363,2.528,1.4752;-1.079,2.4946,1.798;.8286,2.7416,2.3828;2.0153,2.8674,2.1732;.2944,2.8082,3.6352;.9858,2.9546,4.2932; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 NHEt2NH2NHCOOH_C1_4 Z-Matrix taken from the checkpoint file: NHEt2NH2NHCOOH_C1_4.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,7,H2AC,1,H2ACN,2,H2ACNH,0 H,7,H2BC,1,H2BCN,2,H2BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 C,7,C4C,1,C4CN,2,C4CNH,0 H,13,H4AC,7,H4ACC,1,H4ACCN,0 H,13,H4BC,7,H4BCC,1,H4BCCN,0 N,10,N2C,4,N2CC,1,N2CCN,0 H,16,H2NAN,10,H2NANC,4,H2NANCC,0 H,16,H2NBN,10,H2NBNC,4,H2NBNCC,0 N,13,N3C,7,N3CC,1,N3CCN,0 H,19,H3NAN,13,H3NANC,7,H3NANCC,0 C,19,C5N,13,C5NC,7,C5NCC,0 O,21,O1C,19,O1CN,13,O1CNC,0 O,21,O2C,19,O2CN,22,O2CNO,0 H,23,H1O,21,H1OC,22,H1OCO,0 Variables: H1N1=1.00478818 C1N=1.45911919 H1AC=1.08438068 H1BC=1.09384364 C2N=1.45652314 H2AC=1.08435697 H2BC=1.09434128 C3C=1.53131758 H3AC=1.08846177 H3BC=1.08078118 C4C=1.53055845 H4AC=1.08439461 H4BC=1.07769197 N2C=1.47586089 H2NAN=1.00335179 H2NBN=1.00489391 N3C=1.46442911 H3NAN=0.99700776 C5N=1.34178351 O1C=1.21159352 O2C=1.36318254 H1O=0.96563192 C1NH=109.91014667 H1ACN=109.57504153 H1BCN=112.85470129 C2NH=113.27938567 H2ACN=109.01523923 H2BCN=113.17127624 C3CN=108.1195698 H3ACC=110.09024015 H3BCC=107.80075527 C4CN=109.72463006 H4ACC=110.10613125 H4BCC=109.40911798 N2CC=108.91482994 H2NANC=114.13040431 H2NBNC=113.45273394 N3CC=110.76564901 H3NANC=120.03340105 C5NC=122.0391304 O1CN=127.14519266 O2CN=110.33066957 H1OC=110.66293861 C1NHX=113.98245353 H1ACNH=196.99923129 H1BCNH=77.19013968 H2ACNH=-189.88255909 H2BCNH=-70.83436281 C3CNH=-43.58092015 H3ACCN=185.47762676 H3BCCN=-56.2279911 C4CNH=51.60927511 H4ACCN=-186.42330297 H4BCCN=53.4518829 N2CCN=60.54127329 H2NANCC=202.94319188 H2NBNCC=74.09525687 N3CCN=-64.31146775 H3NANCC=-51.59678768 C5NCC=-227.25743166 O1CNC=-1.01238802 O2CNO=179.83260122 H1OCO=-0.62663653 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.00675 0.00779 0.01063 0.01455 0.02119 0.02323 0.02886 0.06029 0.09215 0.13029 0.15007 0.16009 0.16109 0.16556 0.17139 0.17494 0.17896 0.17997 0.18076 0.18556 0.19428 0.20461 0.21005 0.26232 0.27503 0.27741 0.28363 0.28980 0.32529 0.32813 0.34213 0.34494 0.35695 0.36925 0.36993 0.37491 0.38011 0.38849 0.40318 0.40547 0.43296 0.44020 0.44759 0.46150 0.47066 0.47593 0.49308 0.49801 0.49965 0.50951 0.51532 0.52060 0.52412 0.55352 0.56804 0.57377 0.57619 0.59877 0.61432 0.81296 0.91450 1.07557 Angle between quadratic step and forces= 76.38 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000015 0.001380 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.420002e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.004788 0.000000 1.459119 2.034006 0.000000 2.089292 2.909993 1.084381 0.000000 2.136661 2.538100 1.093844 1.757149 0.000000 1.456523 2.070713 2.477199 2.789640 2.747138 0.000000 2.080020 2.939024 2.739028 2.611614 3.077264 1.084357 0.000000 2.138553 2.544029 2.784016 3.206456 2.605446 1.094341 1.752350 0.000000 2.421518 2.491145 1.531318 2.153040 2.153557 3.776953 4.145318 4.141144 0.000000 3.369739 3.537300 2.162119 2.458362 2.501244 4.613534 4.844112 4.875024 1.088462 0.000000 2.599435 2.690403 2.127187 2.471273 3.030090 4.012399 4.296263 4.617384 1.080781 1.761531 0.000000 2.443121 2.625611 3.797444 4.158657 4.165619 1.530558 2.136204 2.156511 4.846671 5.812447 4.874699 0.000000 3.380406 3.655497 4.614930 4.850684 4.864658 2.158615 2.433581 2.498487 5.800988 6.713571 5.867453 1.084395 0.000000 2.630370 2.836920 4.023632 4.271842 4.632174 2.144832 2.489341 3.043985 4.891202 5.883127 4.679391 1.077692 1.763318 0.000000 2.834952 2.352901 2.447104 3.388144 2.700515 4.146155 4.823957 4.341810 1.475861 2.154017 2.079494 4.972004 5.976503 5.126631 0.000000 3.595962 3.020097 3.325071 4.178314 3.684061 4.961976 5.644662 5.245297 2.096576 2.625616 2.318876 5.622976 6.670215 5.649114 1.003352 0.000000 3.362506 2.902038 2.800672 3.767969 2.646686 4.488622 5.196648 4.439785 2.090093 2.442289 2.939831 5.412485 6.344670 5.736489 1.004894 1.657532 0.000000 2.930118 2.575012 4.285587 4.940242 4.526479 2.465060 3.386133 2.713518 5.060063 6.086867 5.165607 1.464429 2.101378 2.056881 4.746620 5.290868 5.103013 0.000000 3.258831 2.831313 4.425643 5.176696 4.427967 2.745717 3.738715 2.589543 5.227096 6.193841 5.520944 2.144784 2.580178 2.959275 4.758434 5.366790 4.919204 0.997008 0.000000 3.725679 3.178338 5.116133 5.800203 5.504517 3.597751 4.461005 4.004559 5.591129 6.668492 5.510116 2.455552 3.072441 2.507314 5.124347 5.436956 5.601116 1.341784 2.010442 0.000000 4.123885 3.694420 5.543570 6.095506 6.122287 4.100159 4.781872 4.743864 5.920759 7.006634 5.617462 2.863625 3.453397 2.430706 5.611263 5.807862 6.246624 2.287281 3.139147 1.211594 0.000000 4.602993 3.859007 5.856418 6.684393 6.090756 4.576958 5.548202 4.747510 6.171592 7.217974 6.205228 3.614944 4.156566 3.838509 5.396110 5.612465 5.722907 2.220280 2.315130 1.363183 2.258810 0.000000 5.304071 4.529375 6.560121 7.379430 6.875179 5.389423 6.326086 5.650625 6.727260 7.779646 6.652549 4.362919 4.907157 4.403483 5.906348 5.975103 6.297754 3.063053 3.271240 1.928652 2.358320 0.965632 0.000000 C5H13N3O2 C1 1 C1 1 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.1721,.6389,.2146;.7794,-.2551,-.0222;2.6065,.6382,-.053;3.0737,1.4665,.468;2.8404,.7435,-1.1164;.4149,1.7609,-.3233;.7892,2.6808,.112;.5043,1.8595,-1.4095;3.1858,-.6836,.459;4.2701,-.6786,.3634;2.9326,-.7718,1.506;-1.0615,1.6155,.053;-1.6113,2.5012,-.2456;-1.1481,1.4854,1.1193;2.5389,-1.7993,-.2585;2.5693,-2.6745,.2313;2.8548,-1.9016,-1.2069;-1.6421,.4256,-.5729;-1.5413,.2783,-1.5538;-2.3899,-.4487,.1175;-2.6688,-.4026,1.2957;-2.8275,-1.4473,-.7007;-3.3604,-2.0835,-.207; 1.9034612 0.6236516 0.5244209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 1 -507.155326956 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT189.300S 2010-05-16T13:57:16.000 -20.48927 -20.41417 -15.50450 -15.45305 -15.43884 -11.34834 -11.20213 -11.19077 -11.18992 -11.18320 -1.45785 -1.34643 -1.23994 -1.19955 -1.15697 -1.01798 -0.94854 -0.85499 -0.81378 -0.80294 -0.74791 -0.68101 -0.66703 -0.65776 -0.64298 -0.62717 -0.60078 -0.59785 -0.59274 -0.56617 -0.52872 -0.52712 -0.50543 -0.49445 -0.48441 -0.46408 -0.43047 -0.38779 -0.37481 -0.33746 0.24855 0.26148 0.27023 0.28070 0.30580 0.31268 0.32349 0.33197 0.35014 0.35535 0.36343 0.37213 0.37875 0.39469 0.41060 0.43378 0.45674 0.47061 0.49594 0.50742 0.51452 0.61548 0.67538 0.91535 0.93630 0.95422 0.96628 0.98387 0.99447 1.01045 1.03872 1.05156 1.05738 1.06301 1.08277 1.15603 1.16817 1.21884 1.24774 1.27310 1.27882 1.30317 1.32977 1.34339 1.38351 1.38568 1.40301 1.40475 1.42277 1.43564 1.48874 1.50030 1.56771 1.58101 1.65554 1.68847 1.73296 1.79792 1.80324 1.84017 1.88562 1.91030 1.95441 1.98479 2.01440 2.04515 2.06913 2.19447 2.25506 2.39284 2.42537 2.85684 3.00950 3.10941 3.49904 3.78624 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 N H C O O H -0.744156 0.339215 -0.151181 0.201768 0.162276 -0.165005 0.211064 0.162886 -0.218158 0.179519 0.236379 -0.173880 0.211896 0.280056 -0.795930 0.304990 0.296088 -0.915644 0.371912 1.182820 -0.660321 -0.733706 0.417113 0.00000 67.831 5.945 70.336 -2.888 -0.823 62.270 50.109 6.130 56.640 -3.853 -0.282 61.292 -2.1705 -1.3650 -0.0010 -0.0007 -0.0004 0.6937 33.1932 50.7243 53.0980 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1927 50.7242 53.0980 115.6120 153.9818 198.9881 230.4815 277.7433 290.6207 328.7855 360.8227 513.9465 551.0541 556.3839 570.2654 663.2313 706.9528 784.4805 810.5651 867.0141 930.7454 943.7611 978.4105 1011.3207 1046.4439 1078.1689 1136.9606 1174.9049 1215.9235 1230.5354 1242.5926 1264.1954 1307.6184 1378.0935 1399.4478 1442.5460 1454.3028 1468.6189 1503.4910 1534.8307 1544.9404 1562.3549 1631.2992 1666.1029 1668.3306 1681.7955 1693.3568 1703.6649 1842.5994 1926.5211 3085.0116 3094.8407 3156.4706 3206.7298 3217.9892 3225.3856 3274.5730 3326.6550 3672.1936 3729.0741 3772.0056 3827.6214 3913.5416 6.6071 3.5061 4.0166 4.2770 3.2035 2.8750 2.3370 1.2060 2.6800 2.9913 2.6608 3.5502 2.5070 1.1724 2.1064 1.2021 5.1375 1.3048 1.5598 7.8469 1.9467 1.5998 2.4948 1.8176 3.6721 1.3573 2.5396 3.6697 2.2671 1.9408 3.8326 1.7184 1.4201 1.2322 1.1651 1.2041 1.2029 1.5893 1.2187 1.3734 1.3384 1.3492 1.2081 1.0792 1.0838 1.2275 1.1893 1.4680 1.0919 7.7447 1.0738 1.0730 1.0719 1.0733 1.0854 1.0829 1.0911 1.0933 1.0462 1.0736 1.0967 1.0775 1.0657 0.0043 0.0053 0.0067 0.0337 0.0448 0.0671 0.0731 0.0548 0.1334 0.1905 0.2041 0.5525 0.4485 0.2138 0.4036 0.3116 1.5128 0.4731 0.6038 3.4754 0.9936 0.8395 1.4071 1.0953 2.3692 0.9296 1.9342 2.9846 1.9748 1.7315 3.4866 1.6181 1.4307 1.3788 1.3443 1.4763 1.4990 2.0197 1.6232 1.9062 1.8822 1.9403 1.8942 1.7651 1.7772 2.0456 2.0093 2.5104 2.1842 16.9357 6.0214 6.0553 6.2921 6.5026 6.6221 6.6375 6.8935 7.1289 8.3121 8.7958 9.1937 9.3008 9.6165 1.6247 1.8962 1.8872 4.9977 4.0961 10.9798 4.1854 26.6430 0.7561 3.8401 0.2836 30.0816 4.3363 245.5593 37.6423 90.9693 10.7978 233.6717 87.5452 163.1224 7.5567 10.9003 17.7077 21.2119 8.0582 3.4027 26.9213 40.1746 68.4830 33.6886 36.3064 274.1167 14.6170 41.1727 25.8526 3.0448 5.8499 28.5289 25.7594 3.9908 5.0717 3.9258 95.6167 16.0707 3.2425 94.6495 70.9425 195.1208 28.4927 433.4366 27.8067 133.6031 89.4088 33.0783 31.5176 89.0136 25.9190 3.3631 0.7255 23.8126 2.4872 57.1005 100.7988 1.3335 0.2213 0.5444 0.9661 0.5834 0.4029 0.1487 3.3082 0.2899 2.0665 0.4864 1.7534 1.5001 5.9433 0.7930 2.5008 4.0254 11.1883 13.4157 1.4352 5.5179 5.7734 10.0655 1.8569 1.7208 1.9467 5.8613 2.8432 8.0722 2.5308 8.9241 1.7377 4.4705 16.6083 6.5849 3.7744 17.7153 4.4703 13.9997 2.3173 2.5751 8.7409 8.9535 14.2930 12.9245 6.3594 23.9704 2.8132 10.2030 1.3094 22.9831 120.7576 118.0011 78.4526 40.9810 165.6491 55.6028 31.9891 94.9347 37.6984 75.0099 42.5889 102.2854 0.7417 0.7476 0.7475 0.7470 0.6952 0.7229 0.5976 0.7490 0.7486 0.1303 0.4478 0.7337 0.3952 0.7341 0.6356 0.4765 0.4600 0.3226 0.2995 0.4105 0.7052 0.2915 0.1749 0.6228 0.6933 0.7500 0.7100 0.4747 0.3274 0.2958 0.7485 0.7494 0.3713 0.7348 0.7137 0.4928 0.6375 0.4432 0.7433 0.2118 0.3768 0.5279 0.7472 0.7493 0.7323 0.7446 0.7441 0.7262 0.6584 0.4942 0.3455 0.2959 0.2721 0.3797 0.5428 0.2024 0.4226 0.5180 0.1251 0.1748 0.6862 0.2620 0.3229 0.8517 0.8556 0.8555 0.8552 0.8202 0.8392 0.7481 0.8565 0.8562 0.2305 0.6186 0.8464 0.5665 0.8467 0.7772 0.6454 0.6302 0.4878 0.4610 0.5821 0.8271 0.4514 0.2977 0.7676 0.8189 0.8571 0.8304 0.6438 0.4933 0.4566 0.8562 0.8567 0.5415 0.8471 0.8330 0.6603 0.7786 0.6142 0.8527 0.3496 0.5473 0.6910 0.8553 0.8567 0.8454 0.8536 0.8533 0.8414 0.7940 0.6615 0.5135 0.4567 0.4278 0.5504 0.7037 0.3366 0.5941 0.6825 0.2223 0.2976 0.8139 0.4153 0.4882 0.10 -0.04 0.02 0.12 -0.06 0.05 0.08 0.04 -0.05 0.06 0.07 -0.08 0.03 0.04 -0.06 0.03 -0.07 0.04 0.00 -0.05 0.02 -0.01 -0.07 0.04 0.18 0.07 -0.07 0.18 0.14 -0.11 0.24 0.06 -0.06 0.04 -0.12 0.08 0.01 -0.13 0.12 0.08 -0.13 0.08 0.22 0.03 -0.04 0.30 0.03 -0.04 0.18 0.05 -0.05 0.07 -0.13 0.07 0.23 -0.21 0.10 -0.17 0.02 0.00 -0.40 0.17 -0.06 -0.13 0.00 0.01 -0.30 0.11 -0.04 -0.04 -0.01 0.03 0.00 0.00 -0.07 -0.01 0.01 0.18 -0.05 -0.08 0.36 0.10 0.17 0.22 0.01 0.00 -0.01 0.00 -0.01 0.01 0.08 0.00 -0.01 -0.08 -0.08 0.03 -0.07 -0.07 0.16 -0.20 -0.26 -0.01 -0.01 0.02 -0.10 0.00 -0.01 -0.21 -0.08 0.12 -0.09 -0.01 0.05 -0.24 -0.04 -0.04 -0.40 0.07 0.24 -0.23 0.04 -0.04 -0.02 0.11 -0.15 0.00 0.02 0.01 0.03 -0.07 0.14 0.00 0.13 -0.11 0.12 0.11 -0.07 0.15 -0.03 -0.10 -0.09 0.04 -0.09 -0.21 0.01 0.01 0.12 -0.13 0.01 0.24 0.16 0.09 0.16 -0.01 -0.08 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0.01 -0.01 0.02 -0.01 -0.01 0.03 0.02 -0.02 0.01 -0.03 0.01 0.06 0.62 -0.14 -0.25 -0.51 0.44 -0.16 0.04 -0.01 0.01 0.04 -0.01 0.01 0.02 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 0.10 0.09 0.04 0.07 0.06 0.18 0.08 -0.02 -0.08 0.19 0.02 -0.24 0.02 -0.22 -0.11 -0.01 0.01 0.04 -0.09 0.05 0.02 -0.06 0.01 0.04 -0.05 -0.02 0.09 -0.03 -0.10 0.29 -0.27 0.03 0.04 0.01 -0.11 0.10 -0.01 -0.02 0.39 0.11 -0.37 0.08 -0.01 0.02 -0.03 0.12 -0.05 -0.17 -0.04 0.20 -0.06 -0.11 0.05 -0.11 -0.13 0.14 -0.13 -0.03 0.01 -0.08 0.06 0.09 -0.06 -0.03 -0.10 0.06 0.03 -0.06 0.18 0.11 0.09 -0.07 0.06 0.11 -0.05 0.14 -0.01 0.00 0.19 -0.07 0.05 0.22 0.01 0.02 0.06 0.14 0.07 -0.09 0.09 0.30 0.17 0.37 0.10 0.05 -0.08 0.01 0.05 -0.12 0.03 0.03 -0.06 0.01 -0.05 0.08 -0.13 0.04 0.07 -0.35 -0.22 0.27 -0.12 0.01 -0.07 0.03 0.22 -0.12 -0.08 -0.17 0.07 -0.05 -0.12 0.03 0.00 -0.19 -0.03 0.00 -0.07 -0.03 0.04 -0.09 -0.12 0.04 -0.02 -0.04 0.02 0.04 -0.09 0.02 -0.04 0.15 -0.02 -0.08 0.15 0.05 -0.01 0.04 0.12 0.03 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1.90346 0.62365 0.52442 563943.0 47.76 72.98 76.40 166.34 221.55 286.30 331.61 399.61 418.14 473.05 519.14 739.45 792.84 800.51 820.48 954.24 1017.15 1128.69 1166.22 1247.44 1339.13 1357.86 1407.71 1455.06 1505.60 1551.24 1635.83 1690.42 1749.44 1770.46 1787.81 1818.89 1881.37 1982.77 2013.49 2075.50 2092.41 2113.01 2163.19 2208.28 2222.82 2247.88 2347.07 2397.15 2400.35 2419.73 2436.36 2451.19 2651.09 2771.83 4438.64 4452.78 4541.45 4613.76 4629.96 4640.60 4711.37 4786.31 5283.46 5365.30 5427.07 5507.09 5630.71 0.214795 0.225819 0.226763 0.176276 -506.940532 -506.929508 -506.928564 -506.979051 141.704 38.764 106.259 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 30.624 139.926 32.802 34.766 1 0.594 1.983 5.629 2 0.595 1.977 4.789 3 0.596 1.976 4.699 4 0.608 1.936 3.172 5 0.619 1.898 2.622 6 0.637 1.841 2.142 7 0.652 1.794 1.875 8 0.679 1.715 1.548 9 0.687 1.691 1.470 10 0.712 1.618 1.266 11 0.735 1.553 1.119 12 0.869 1.219 0.624 13 0.906 1.137 0.542 14 0.912 1.126 0.531 15 0.926 1.096 0.504 0.829427e-81 -81.081222 -186.696413 0.521448e+18 17.717211 40.795385 0.107526e-94 -94.968485 -218.673018 1 0.623642e+01 0.794935 1.830406 2 0.407514e+01 0.610143 1.404906 3 0.389203e+01 0.590176 1.358931 4 0.176938e+01 0.247821 0.570629 5 0.131531e+01 0.119027 0.274069 6 0.100243e+01 0.001055 0.002430 7 0.854372e+00 -0.068353 -0.157389 8 0.693050e+00 -0.159236 -0.366653 9 0.657794e+00 -0.181910 -0.418863 10 0.568716e+00 -0.245104 -0.564374 11 0.507701e+00 -0.294392 -0.677862 12 0.315807e+00 -0.500578 -1.152624 13 0.284498e+00 -0.545921 -1.257030 14 0.280327e+00 -0.552335 -1.271799 15 0.269813e+00 -0.568937 -1.310026 0.676001e+04 3.829947 8.818779 1 0.675643e+01 0.829717 1.910495 2 0.460570e+01 0.663296 1.527295 3 0.442402e+01 0.645817 1.487048 4 0.233867e+01 0.368969 0.849582 5 0.190713e+01 0.280381 0.645602 6 0.162021e+01 0.209572 0.482556 7 0.148992e+01 0.173164 0.398726 8 0.135459e+01 0.131807 0.303496 9 0.132625e+01 0.122626 0.282357 10 0.125726e+01 0.099424 0.228932 11 0.121257e+01 0.083708 0.192745 12 0.109138e+01 0.037977 0.087446 13 0.107527e+01 0.031519 0.072575 14 0.107322e+01 0.030689 0.070665 15 0.106815e+01 0.028634 0.065932 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.109998e+07 6.041386 13.910805 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4196 -0.4859 -2.8416 3.7637 -55.2542 -51.7702 -64.9582 -1.5434 3.9286 -1.3681 2.0733 5.5573 -7.6307 -1.5434 3.9286 -1.3681 3.0958 -29.0353 -12.0389 -9.6616 -32.5748 -13.9959 11.7347 -2.7146 4.5811 3.6837 -1809.6536 -522.8437 -188.6627 49.5650 21.6103 11.3382 1.1847 13.0415 6.9215 -329.2926 -388.3534 -133.7685 2.3807 -8.3709 -21.1970 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CL152 CPYE 2010-05-16T00:00:00.000 1 NHEt2NH2NHCOOH_C1_4 0 1 H1N1=1.00478818 C1N=1.45911919 H1AC=1.08438068 H1BC=1.09384364 C2N=1.45652314 H2AC=1.08435697 H2BC=1.09434128 C3C=1.53131758 H3AC=1.08846177 H3BC=1.08078118 C4C=1.53055845 H4AC=1.08439461 H4BC=1.07769197 N2C=1.47586089 H2NAN=1.00335179 H2NBN=1.00489391 N3C=1.46442911 H3NAN=0.99700776 C5N=1.34178351 O1C=1.21159352 O2C=1.36318254 H1O=0.96563192 C1NH=109.91014667 H1ACN=109.57504153 H1BCN=112.85470129 C2NH=113.27938567 H2ACN=109.01523923 H2BCN=113.17127624 C3CN=108.1195698 H3ACC=110.09024015 H3BCC=107.80075527 C4CN=109.72463006 H4ACC=110.10613125 H4BCC=109.40911798 N2CC=108.91482994 H2NANC=114.13040431 H2NBNC=113.45273394 N3CC=110.76564901 H3NANC=120.03340105 C5NC=122.0391304 O1CN=127.14519266 O2CN=110.33066957 H1OC=110.66293861 C1NHX=113.98245353 H1ACNH=196.99923129 H1BCNH=77.19013968 H2ACNH=-189.88255909 H2BCNH=-70.83436281 C3CNH=-43.58092015 H3ACCN=185.47762676 H3BCCN=-56.2279911 C4CNH=51.60927511 H4ACCN=-186.42330297 H4BCCN=53.4518829 N2CCN=60.54127329 H2NANCC=202.94319188 H2NBNCC=74.09525687 N3CCN=-64.31146775 H3NANCC=-51.59678768 C5NCC=-227.25743166 O1CNC=-1.01238802 O2CNO=179.83260122 H1OCO=-0.62663653 Version=AM64L-G03RevD.02 State=1-A HF=-507.155327 RMSD=9.217e-10 RMSF=1.969e-05 ZeroPoint=0.2147946 Thermal=0.225819 Dipole=-1.2455607,-0.7983868,0.0614349 DipoleDeriv=-0.7129064,-0.0222882,-0.0627547,-0.0320358,-0.8689876,-0.0050057,-0.037845,0.0440307,-0.3903726,0.2689279,0.0239115,0.0874874,0.0254658,0.241915,-0.024853,0.0004868,-0.0399029,0.1336445,0.4535073,0.0799085,-0.0561932,0.1363492,0.438564,0.1506071,-0.0291515,0.2140723,0.2780218,0.0176672,-0.018573,0.0535545,-0.0037149,0.002764,-0.0088955,0.0359599,-0.0404576,-0.1811328,-0.2661363,-0.0694516,-0.0156889,-0.0045482,-0.0973544,-0.0113547,0.0314572,-0.0332559,-0.0000052,0.4872682,-0.0766881,-0.0450838,-0.1261416,0.4618463,-0.0948654,-0.0296536,-0.1999261,0.2588662,0.0282931,0.0210654,0.0347664,-0.0043934,0.0141452,-0.0244797,0.0179056,0.0163752,-0.178462,-0.2584221,0.081163,-0.0011442,0.0213871,-0.1118958,0.0073595,0.0568967,0.0367374,-0.0007328,0.1817911,0.035914,-0.0879517,0.0712451,0.4043417,-0.0499638,-0.0267728,0.0747256,0.5097497,0.0186577,-0.0759867,-0.0137634,-0.041779,-0.2435304,-0.085683,0.0004537,-0.0717431,-0.107763,-0.1217624,0.0102497,0.0131147,-0.0181725,0.0876099,-0.0154209,-0.0015938,0.00218,0.015576,0.0496717,-0.0523398,-0.0793384,-0.0052376,0.406184,0.0472778,0.1260489,0.0165002,0.7298652,0.0520446,0.0697922,-0.0314433,0.0355291,-0.1697439,0.0735071,-0.0523135,0.0350373,-0.1034697,0.005244,0.0114621,0.0320878,0.0261027,0.1087991,0.0100105,-0.0207562,0.0012947,0.067912,-0.2178645,-0.0045335,0.0554012,-0.0356853,-0.7933415,-0.1142478,0.0167082,-0.0609016,-0.619826,0.1401346,0.0470531,0.0052972,0.1138546,0.208297,0.1787432,0.0001408,0.0734914,0.1089833,0.0352581,-0.0390715,0.037594,-0.1035283,0.3068557,0.069288,-0.0149782,0.0149615,0.129475,-0.8025768,-0.16962,-0.4175,-0.1457303,-0.9247614,-0.2312801,-0.4857544,-0.198948,-1.1878116,0.204811,-0.0279859,-0.0061606,-0.0009789,0.443902,0.0239256,-0.0182275,-0.0138877,0.1563019,1.9163108,0.3231776,0.3567137,0.1943545,0.8450557,0.2254796,0.3607745,0.3620272,2.215281,-1.2262365,-0.1594503,-0.0657444,-0.1066048,-0.5726843,-0.048528,-0.0309518,-0.0778683,-0.8306779,-0.485643,0.0424053,0.2707485,0.0252926,-0.627793,-0.0706044,0.1085912,-0.1606255,-1.4081063,0.2319607,-0.0301135,-0.0639987,-0.0210302,0.4398127,-0.0010163,-0.0074252,0.0060832,0.4046833 Polar=64.557552,2.8894974,63.1154031,4.7335783,1.8882606,72.7638293 PolarDeriv=0.7067884,0.3389067,6.9382257,0.6375956,-0.1412346,0.8781608,0.2822022,1.9506253,0.6259239,0.1689222,1.4608197,-0.0168516,-0.3760027,0.1499608,1.9832424,0.6625608,0.0596217,-4.6478838,0.2578131,0.0173894,-1.2682105,1.0495827,0.1019112,-0.1960992,-0.0166524,-0.2605971,-0.5399386,0.0835138,1.7295757,0.2704148,0.2427029,0.1275186,2.5081971,1.0102364,-0.1479905,5.7429624,5.6692749,1.0171497,-4.6604209,-0.2028601,0.2093613,-2.1589641,1.2287278,-1.3064116,-0.8628088,0.1197154,-2.5709995,1.2207432,-0.1530131,0.4703781,-4.7270069,-1.6959747,2.0733528,5.0272663,0.2103668,-0.4469623,0.9861749,-2.0706288,0.0704562,0.9873864,0.0208042,0.8606257,-0.8744718,0.0724511,-2.4391813,-0.8666485,-0.3110271,-0.0188112,-0.4166989,1.0821599,-1.2242952,-8.3189282,-8.1924983,-1.3488095,-1.1964355,-0.6617981,-0.185443,-0.176662,-0.6839028,-2.774365,-0.9410626,-0.1134899,0.302725,-0.0690454,0.032361,-0.2306715,0.9141255,-1.8616376,-0.7116774,-0.8774339,5.2624914,-1.9593441,-4.7723039,-0.8305935,-0.2851297,-1.8177985,-2.0737799,-1.6116644,-0.3761929,-0.6114193,-2.8355358,-0.5076873,-0.8261061,-0.8528377,-4.4652631,-1.0413704,-0.8151541,5.8830997,-0.1702663,0.3684406,0.9925709,-1.9964942,0.0331882,0.6633191,0.0616168,0.6835683,0.1872038,0.0065144,-2.3996146,0.2848646,-0.2060842,0.0266894,-0.4323515,0.4870793,0.4832037,-9.0341439,-8.1352282,1.6146888,-1.2636804,-0.3961566,0.196389,-0.2127866,0.6803641,-2.7516398,1.5288718,0.0827262,0.4372774,-0.0347163,0.1924655,0.3053841,0.9426671,-1.9855528,0.6369413,-0.7214805,-5.6455658,-0.3677219,3.4868341,1.0484333,-0.6598307,2.0521786,-1.080853,2.6164445,0.9821789,-0.1158193,4.2962815,-2.0842299,0.2489362,-0.2534498,5.4212897,1.4953385,0.534077,-2.4170486,-0.2408669,-2.3430584,-1.5328327,-1.0538034,-0.056683,-0.6246162,-0.1338105,-1.1962386,-9.3958811,-0.0068531,-2.6796555,-0.9938068,-0.1692276,-0.0425023,-1.9006111,-0.742163,-3.2718901,-2.6654885,7.8622559,-0.694856,0.2911427,-0.5439513,0.0751608,0.3167144,-0.0035303,1.7510726,-0.2479432,0.0044428,-0.9613121,0.3819734,-0.2770325,-0.0614134,-0.6178239,1.969453,-0.015308,0.0862444,-4.013272,0.7673293,3.7766167,1.6654798,0.3587241,1.7528757,1.1994441,3.5705477,0.8401502,-0.0660337,4.7969334,-0.3651146,0.7680408,-0.4969905,4.5376171,0.432152,-1.9094142,-2.4739234,-0.7831907,1.905136,-1.5450807,-1.5714408,0.099199,-0.9287004,0.1673745,-1.46088,7.8621759,0.3578439,-3.1317916,1.7310196,-0.3595679,0.342663,-1.919699,-0.9279233,3.2159889,-3.5937101,5.6508849,0.3701857,0.3231906,-0.7796277,0.0265422,0.972997,-0.3046678,1.1788644,-0.224963,0.1232373,-1.178768,0.0814896,-0.6061698,0.1197404,-0.6388942,1.96956,0.3456678,0.499359,3.8571852,2.5294181,-0.6738956,-2.6070583,0.9801801,-1.9489096,2.7773659,-0.6987817,3.9777969,0.3524992,-1.5004549,4.7342611,-1.1506003,0.7344256,-1.7338878,-1.7907966,2.0255145,1.8589163,2.1040858,-1.5845444,0.4943982,2.5892452,-1.0651696,2.600446,-1.0415488,1.665295,-2.5407419,-0.9545549,2.8561277,-2.6734502,1.0241038,-0.6413245,0.6539798,2.2962533,-2.5748655,5.3891233,-6.4944714,-1.1267732,0.0167803,2.659753,0.4488232,-1.4674608,-1.3674305,-1.9336178,-0.8079698,0.5165545,1.1146068,-0.9555633,0.8037729,0.108537,0.1202797,-1.7827639,-0.8151798,1.3925748,2.9462392,-0.1578059,-0.9320611,-0.2006723,-0.0140451,-1.2880982,-0.3755881,-1.2656013,-1.6930124,0.365036,-0.8613274,-0.4714122,-2.0528824,0.2073994,-0.302856,1.1266693,1.0762759,1.929554,-6.0984023,-0.0252194,-0.1269251,1.1641224,-0.4163282,-1.6735764,0.0713622,-1.03433,0.4284391,-0.1157328,0.7237621,-0.0290523,1.2219588,-0.0570377,-0.1772338,-1.5643399,0.0196777,0.7921419,-2.1025935,-0.489814,0.2539415,-1.6269371,-0.2170146,2.2354012,0.097774,-1.187117,0.2854558,-0.5084963,0.6049983,0.1544303,0.2035734,-0.5607284,0.7036377,-2.716835,-0.6383386,-0.9318001,9.3321823,1.6004734,0.6239888,1.9342349,0.979896,2.9622881,0.5084252,3.4296463,1.1697414,0.2301261,-0.030316,0.0976804,-0.2585354,0.0690881,-0.1820846,2.9078338,0.2525224,-1.4454778,-4.2063384,-0.626146,-0.250236,-1.2179467,-1.5087479,-7.8966705,-0.1077117,-1.2124559,-0.1566953,-0.2780856,0.3384065,-0.8664982,1.5342715,0.2642008,-0.3144383,-1.4899459,0.2648303,1.7155261,2.2231259,0.6419372,0.0382179,3.0115217,0.9697949,4.9685751,0.0940148,0.9870104,0.7737437,0.286902,1.9274428,0.9771995,0.4740624,0.2897816,0.0438128,2.1600069,1.1364394,6.8105508 HyperPolar=-53.6980742,-3.1660902,-30.6660442,-0.3377639,34.990231,11.1616162,-46.6564158,63.5854226,-3.0878395,-57.0070796 PG=C01 [X(C5H13N3O2)] NImag=0 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 7 H2AC 1 H2ACN 2 H2ACNH 0 7 H2BC 1 H2BCN 2 H2BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C4C 1 C4CN 2 C4CNH 0 13 H4AC 7 H4ACC 1 H4ACCN 0 13 H4BC 7 H4BCC 1 H4BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N3C 7 N3CC 1 N3CCN 0 19 H3NAN 13 H3NANC 7 H3NANCC 0 19 C5N 13 C5NC 7 C5NCC 0 21 O1C 19 O1CN 13 O1CNC 0 21 O2C 19 O2CN 22 O2CNO 0 23 H1O 21 H1OC 22 H1OCO 0 Gaussian 03 16-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 6-31G(d) FOpt #N hf/6-31g* FOpt=(CalcFC,z-matrix) Freq geom=allcheck guess=read 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.1721,.6389,.2146;.7794,-.2551,-.0222;2.6065,.6382,-.053;3.0737,1.4665,.468;2.8404,.7435,-1.1164;.4149,1.7609,-.3233;.7892,2.6808,.112;.5043,1.8595,-1.4095;3.1858,-.6836,.459;4.2701,-.6786,.3634;2.9326,-.7718,1.506;-1.0615,1.6155,.053;-1.6113,2.5012,-.2456;-1.1481,1.4854,1.1193;2.5389,-1.7993,-.2585;2.5693,-2.6745,.2313;2.8548,-1.9016,-1.2069;-1.6421,.4256,-.5729;-1.5413,.2783,-1.5538;-2.3899,-.4487,.1175;-2.6688,-.4026,1.2957;-2.8275,-1.4473,-.7007;-3.3604,-2.0835,-.207; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2NH2NHCOOH_C1_4 #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 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00597 0.00714 0.00912 0.00998 0.01353 0.01971 0.02716 0.08067 0.08529 0.13875 0.14683 0.15834 0.16499 0.16665 0.16933 0.17254 0.17496 0.17964 0.18379 0.18877 0.19597 0.20399 0.20717 0.26366 0.27663 0.28891 0.29162 0.29205 0.32340 0.32646 0.34690 0.35019 0.36223 0.37033 0.37383 0.37956 0.38276 0.39384 0.39605 0.40014 0.41771 0.42421 0.43150 0.44697 0.45186 0.45619 0.49013 0.49275 0.50141 0.50799 0.51205 0.51555 0.52586 0.54418 0.55666 0.55811 0.56929 0.58595 0.61596 0.78521 0.90536 1.06311 -4.16926750e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.000742 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.595213e-08 Optimization completed. -- Stationary point found. 1 1.9034612 0.6236516 0.5244209 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2147,-.5994,.2452;-.858,.3031,-.0003;-2.6189,-.6569,-.0896;-3.0507,-1.553,.3483;-2.7914,-.7232,-1.1707;-.4161,-1.643,-.3487;-.7689,-2.6038,.0154;-.5054,-1.6778,-1.4417;-3.3449,.5651,.4542;-4.4203,.4287,.3309;-3.1444,.6394,1.5163;1.0508,-1.506,.033;1.5973,-2.3844,-.301;1.1464,-1.4355,1.1049;-2.8439,1.775,-.1866;-3.1377,2.5936,.3092;-3.1983,1.8543,-1.1208;1.6333,-.3047,-.5362;1.548,-.1467,-1.5153;2.552,.4362,.1108;2.9075,.2975,1.2433;3.0377,1.3953,-.6834;3.6624,1.8946,-.1703; 2.0922646 0.5589275 0.4858196 -20.60241 -20.52150 -15.58728 -15.54108 -15.52616 -11.39903 -11.25917 -11.24835 -11.24768 -11.24119 -1.45107 -1.33921 -1.24056 -1.20047 -1.15832 -1.01660 -0.94799 -0.85832 -0.81511 -0.80895 -0.75004 -0.68444 -0.67849 -0.65724 -0.64489 -0.62999 -0.60664 -0.60157 -0.59355 -0.58346 -0.53390 -0.53256 -0.51089 -0.50107 -0.48925 -0.47283 -0.44049 -0.39658 -0.38457 -0.34887 0.22149 0.23053 0.23887 0.24871 0.26912 0.27970 0.28693 0.30011 0.31955 0.32009 0.33334 0.34067 0.34971 0.35599 0.37637 0.40446 0.42012 0.44138 0.45193 0.45661 0.47363 0.53713 0.61107 0.71036 0.73705 0.75566 0.77962 0.79280 0.80062 0.80702 0.82780 0.83692 0.86543 0.89581 0.92803 0.92948 0.94455 0.97901 0.99595 1.02415 1.05305 1.07025 1.10024 1.10630 1.11140 1.12785 1.14987 1.15944 1.16842 1.17785 1.18785 1.19207 1.19912 1.22014 1.22057 1.23160 1.23723 1.24319 1.24997 1.25642 1.27481 1.29088 1.32987 1.34949 1.37299 1.41259 1.47850 1.56364 1.58000 1.59641 1.62188 1.65462 1.68492 1.70243 1.74994 1.77563 1.80927 1.87302 1.90421 1.96749 1.99255 2.01831 2.03187 2.04567 2.06650 2.11070 2.12614 2.13993 2.15758 2.22506 2.24971 2.26468 2.27439 2.29792 2.32313 2.35085 2.35189 2.37674 2.40709 2.42847 2.45363 2.49959 2.54448 2.58526 2.62382 2.66535 2.67556 2.71928 2.73970 2.79726 2.82015 2.83547 2.85439 2.86992 2.93273 2.94638 2.99599 3.02462 3.05407 3.07839 3.10929 3.18506 3.24870 3.31705 3.46770 3.56489 4.22187 4.27210 4.37890 4.39923 4.63847 4.68103 4.70406 4.80696 4.88493 4.95103 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 N H C O O H -0.743906 0.386507 -0.087207 0.157887 0.121849 -0.104779 0.166356 0.123121 -0.137743 0.146928 0.183381 -0.115659 0.172730 0.238477 -0.885589 0.351260 0.340378 -0.805699 0.399630 0.985394 -0.621552 -0.745537 0.473768 0.00000 2.3804 -0.3912 -2.9918 3.8432 -56.8539 -52.0227 -64.2217 -0.9990 4.4547 -0.9789 0.8455 5.6768 -6.5222 -0.9990 4.4547 -0.9789 2.6413 -27.5336 -12.1159 -10.8993 -30.1988 -15.2574 10.6502 -2.5326 4.1335 2.8933 -1841.5371 -530.0085 -194.4999 57.6251 24.2920 15.4884 1.0308 11.6043 6.7843 -334.4850 -385.8030 -134.9963 4.6641 -4.7761 -20.1473 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 7 1 6 8 8 1 -0.002448061 -0.000458243 -0.011357121 -0.004813678 0.001265841 -0.006099939 0.006712823 0.006739835 0.012698475 -0.000225752 0.000379202 -0.001334307 -0.001050962 0.000495059 -0.000882437 0.007247542 -0.006495811 0.012098670 -0.000281641 -0.000365172 -0.000960033 -0.001207913 -0.000495004 -0.000598576 -0.008431354 0.005979609 0.011625046 0.000215251 -0.000784302 0.000170852 0.001377818 -0.001761863 0.000672106 -0.006006771 -0.006407222 0.005507175 0.000100304 0.001068440 0.000151835 -0.000007732 0.001558210 -0.000235317 0.004203899 0.004387331 -0.008697154 -0.005908799 -0.002696910 -0.004710097 0.006596522 -0.004147582 -0.000829120 0.006505965 0.000412214 -0.007548358 0.002501470 0.000780128 -0.000100879 0.021604107 0.006481948 0.020501906 -0.031914568 -0.003746842 0.005370866 0.012873252 0.000459887 -0.007391775 -0.007641724 -0.002648751 -0.018051820 0.031914568 0.007617301 15 -509.993942795 0.0000 PT1055.800S 2010-05-16T14:15:49.000 -20.60565 -20.52260 -15.58386 -15.54261 -15.52923 -11.39559 -11.25754 -11.24768 -11.24556 -11.24106 -1.47109 -1.35178 -1.24416 -1.21073 -1.17172 -1.01957 -0.95120 -0.86143 -0.81586 -0.80936 -0.75313 -0.69132 -0.68480 -0.66265 -0.64858 -0.63686 -0.61218 -0.60493 -0.59784 -0.59061 -0.53560 -0.53202 -0.51328 -0.49970 -0.48887 -0.47648 -0.44536 -0.39904 -0.39006 -0.35602 0.22005 0.23075 0.24135 0.25009 0.26892 0.27908 0.28913 0.29869 0.31927 0.32166 0.33382 0.34089 0.34871 0.35785 0.37876 0.41234 0.42706 0.44502 0.45637 0.46398 0.47704 0.54675 0.61619 0.71198 0.73289 0.75570 0.78295 0.79194 0.79777 0.80715 0.81823 0.83821 0.87028 0.90874 0.93308 0.94124 0.95590 0.98694 1.00294 1.03373 1.05498 1.05760 1.09725 1.10299 1.11243 1.12533 1.14180 1.15503 1.16815 1.17690 1.19021 1.19783 1.20370 1.21588 1.21840 1.22806 1.24306 1.24733 1.25204 1.25658 1.27812 1.29634 1.32377 1.33163 1.36469 1.40284 1.47117 1.55136 1.57025 1.60721 1.62379 1.66461 1.70206 1.71471 1.74005 1.77442 1.81177 1.86836 1.90292 1.96422 1.98865 2.01354 2.03249 2.03621 2.05932 2.11086 2.12117 2.14602 2.16891 2.23500 2.25546 2.26839 2.28243 2.29785 2.33278 2.35243 2.37556 2.39021 2.41395 2.45327 2.46262 2.52402 2.54022 2.58977 2.62468 2.67681 2.69742 2.73306 2.73646 2.80337 2.83582 2.85766 2.86525 2.86678 2.93772 2.96509 3.01689 3.05110 3.07228 3.09849 3.12938 3.19577 3.26195 3.33354 3.49977 3.58463 4.21601 4.28421 4.39103 4.40082 4.66498 4.68263 4.70299 4.80311 4.88458 4.94686 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 N H C O O H -0.716532 0.377939 -0.095459 0.157765 0.119517 -0.115519 0.166358 0.121187 -0.146270 0.141636 0.181684 -0.110910 0.168133 0.233110 -0.856205 0.344482 0.333202 -0.809258 0.393778 0.970854 -0.610523 -0.721737 0.472767 0.00000 75.969 5.156 76.226 -2.381 -0.656 67.507 59.024 4.750 63.952 -2.918 -0.379 67.066 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5429 0.2626 -3.0283 3.9631 -53.8213 -54.1830 -64.1074 -1.2106 -4.5636 1.4314 3.5492 3.1876 -6.7368 -1.2106 -4.5636 1.4314 -8.9548 21.2562 -10.5026 7.4343 39.3417 -17.5407 -10.1305 3.5499 4.7818 3.6527 -1987.1690 -500.6904 -188.5696 39.1288 -32.9027 1.7973 1.2341 -11.6979 -6.1015 -347.5220 -425.6028 -125.1225 2.3017 5.0217 -18.9974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CL152 CPYE 2010-05-16T00:00:00.000 1 NHEt2NH2NHCOOH_C1_4 0 1 H1N1=1.00104458 C1N=1.44464905 H1AC=1.08684655 H1BC=1.09680922 C2N=1.44199887 H2AC=1.08636356 H2BC=1.09723669 C3C=1.5218902 H3AC=1.09098918 H3BC=1.08343105 C4C=1.5219121 H4AC=1.08717505 H4BC=1.07840002 N2C=1.45792564 H2NAN=1.00108498 H2NBN=1.00231891 N3C=1.45129744 H3NAN=0.99545834 C5N=1.34595065 O1C=1.19508316 O2C=1.33660352 H1O=0.95027671 C1NH=108.9867375 H1ACN=109.00257563 H1BCN=112.56743077 C2NH=110.74164201 H2ACN=108.79845011 H2BCN=112.83948892 C3CN=110.42427585 H3ACC=109.23903794 H3BCC=108.48331101 C4CN=111.42878168 H4ACC=109.5567237 H4BCC=109.91580676 N2CC=110.20369558 H2NANC=111.10243824 H2NBNC=110.72023589 N3CC=111.28590372 H3NANC=118.86702989 C5NC=122.75806307 O1CN=126.48739269 O2CN=110.94029532 H1OC=107.16165673 C1NHX=116.61803601 H1ACNH=190.93688058 H1BCNH=72.94948874 H2ACNH=-185.52355746 H2BCNH=-67.90598025 C3CNH=-49.12807904 H3ACCN=188.86253691 H3BCCN=-54.15862073 C4CNH=55.54864005 H4ACCN=-188.57006985 H4BCCN=52.56779224 N2CCN=63.98874816 H2NANCC=194.09502395 H2NBNCC=75.28435268 N3CCN=-66.36021702 H3NANCC=-53.0773266 C5NCC=-216.29096313 O1CNC=-7.65394938 O2CNO=180.56903389 H1OCO=-0.71718086 Version=AM64L-G03RevD.02 State=1-A HF=-509.9939428 RMSD=4.690e-09 RMSF=7.788e-06 Thermal=0. Dipole=-1.3270291,-0.8180668,0.0288478 PG=C01 [X(C5H13N3O2)] 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 7 H2AC 1 H2ACN 2 H2ACNH 0 7 H2BC 1 H2BCN 2 H2BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C4C 1 C4CN 2 C4CNH 0 13 H4AC 7 H4ACC 1 H4ACCN 0 13 H4BC 7 H4BCC 1 H4BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N3C 7 N3CC 1 N3CCN 0 19 H3NAN 13 H3NANC 7 H3NANCC 0 19 C5N 13 C5NC 7 C5NCC 0 21 O1C 19 O1CN 13 O1CNC 0 21 O2C 19 O2CN 22 O2CNO 0 23 H1O 21 H1OC 22 H1OCO 0 Gaussian 03 63 C1[X(C5H13N3O2)] RHF 6-31G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/6-31G(d) Freq 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.001;-.612,-1.2213,-.47;-.4406,-1.3143,-1.5392;-1.6993,-1.2296,-.3261;-.6042,1.2056,-.5107;-.5,1.2185,-1.592;-1.6806,1.2623,-.3058;-.0089,-2.4249,.2397;-.3664,-3.3392,-.2362;1.0671,-2.392,.1176;.0801,2.4476,.0419;-.2939,3.3289,-.4735;1.1439,2.3852,-.1233;-.3045,-2.3685,1.6662;.2645,-3.0139,2.178;-1.2598,-2.6167,1.8406;-.1319,2.5737,1.4721;-1.0626,2.5456,1.8243;.8094,3.0485,2.3088;1.945,3.2982,2.0326;.3171,3.2066,3.5413;1.0269,3.5228,4.0883; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/6-31G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 NHEt2NH2NHCOOH_C1_4 Z-Matrix taken from the checkpoint file: NHEt2NH2NHCOOH_C1_4.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,7,H2AC,1,H2ACN,2,H2ACNH,0 H,7,H2BC,1,H2BCN,2,H2BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 C,7,C4C,1,C4CN,2,C4CNH,0 H,13,H4AC,7,H4ACC,1,H4ACCN,0 H,13,H4BC,7,H4BCC,1,H4BCCN,0 N,10,N2C,4,N2CC,1,N2CCN,0 H,16,H2NAN,10,H2NANC,4,H2NANCC,0 H,16,H2NBN,10,H2NBNC,4,H2NBNCC,0 N,13,N3C,7,N3CC,1,N3CCN,0 H,19,H3NAN,13,H3NANC,7,H3NANCC,0 C,19,C5N,13,C5NC,7,C5NCC,0 O,21,O1C,19,O1CN,13,O1CNC,0 O,21,O2C,19,O2CN,22,O2CNO,0 H,23,H1O,21,H1OC,22,H1OCO,0 Variables: H1N1=1.00104458 C1N=1.44464905 H1AC=1.08684655 H1BC=1.09680922 C2N=1.44199887 H2AC=1.08636356 H2BC=1.09723669 C3C=1.5218902 H3AC=1.09098918 H3BC=1.08343105 C4C=1.5219121 H4AC=1.08717505 H4BC=1.07840002 N2C=1.45792564 H2NAN=1.00108498 H2NBN=1.00231891 N3C=1.45129744 H3NAN=0.99545834 C5N=1.34595065 O1C=1.19508316 O2C=1.33660352 H1O=0.95027671 C1NH=108.9867375 H1ACN=109.00257563 H1BCN=112.56743077 C2NH=110.74164201 H2ACN=108.79845011 H2BCN=112.83948892 C3CN=110.42427585 H3ACC=109.23903794 H3BCC=108.48331101 C4CN=111.42878168 H4ACC=109.5567237 H4BCC=109.91580676 N2CC=110.20369558 H2NANC=111.10243824 H2NBNC=110.72023589 N3CC=111.28590372 H3NANC=118.86702989 C5NC=122.75806307 O1CN=126.48739269 O2CN=110.94029532 H1OC=107.16165673 C1NHX=116.61803601 H1ACNH=190.93688058 H1BCNH=72.94948874 H2ACNH=-185.52355746 H2BCNH=-67.90598025 C3CNH=-49.12807904 H3ACCN=188.86253691 H3BCCN=-54.15862073 C4CNH=55.54864005 H4ACCN=-188.57006985 H4BCCN=52.56779224 N2CCN=63.98874816 H2NANCC=194.09502395 H2NBNCC=75.28435268 N3CCN=-66.36021702 H3NANCC=-53.0773266 C5NCC=-216.29096313 O1CNC=-7.65394938 O2CNO=180.56903389 H1OCO=-0.71718086 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.00721 0.00798 0.00960 0.01075 0.01385 0.01764 0.03054 0.08167 0.09581 0.14805 0.15954 0.16465 0.16699 0.17065 0.17554 0.17752 0.18976 0.18988 0.19070 0.19257 0.20525 0.20599 0.21429 0.28310 0.28632 0.29882 0.30100 0.30519 0.33045 0.33293 0.34416 0.34763 0.35832 0.36968 0.37240 0.37994 0.38189 0.39596 0.39681 0.40274 0.42290 0.43001 0.44184 0.45356 0.46486 0.47663 0.49433 0.49836 0.51082 0.51523 0.51902 0.52499 0.54216 0.56325 0.56661 0.57428 0.57871 0.58090 0.60297 0.90844 0.99019 1.13284 Angle between quadratic step and forces= 73.10 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000012 0.000616 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.869789e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.001045 0.000000 1.444649 2.007514 0.000000 2.071409 2.893867 1.086847 0.000000 2.122775 2.482183 1.096809 1.750186 0.000000 1.441999 2.025808 2.427233 2.726659 2.676541 0.000000 2.066191 2.908348 2.687751 2.534105 3.005737 1.086364 0.000000 2.124044 2.475067 2.708703 3.114164 2.492115 1.097237 1.746453 0.000000 2.436729 2.541624 1.521890 2.141078 2.146229 3.754729 4.107395 4.085068 0.000000 3.367542 3.579854 2.144906 2.409034 2.496988 4.559296 4.756983 4.786018 1.090989 0.000000 2.621858 2.764186 2.129659 2.485892 3.033349 4.016310 4.291188 4.591666 1.083431 1.754270 0.000000 2.449315 2.630090 3.768555 4.113801 4.101735 1.521912 2.125228 2.150822 4.877368 5.810707 4.939842 0.000000 3.375179 3.652650 4.561240 4.766177 4.772530 2.146131 2.397278 2.494369 5.804780 6.672674 5.910135 1.087175 0.000000 2.648171 2.874336 4.026167 4.266342 4.603494 2.144131 2.494034 3.045033 4.959599 5.921353 4.783857 1.078400 1.755078 0.000000 2.911830 2.478891 2.444231 3.377081 2.685553 4.195592 4.849826 4.354954 1.457926 2.136689 2.068799 5.097205 6.085900 5.281822 0.000000 3.727903 3.246358 3.315686 4.147686 3.648406 5.078188 5.719316 5.314041 2.044180 2.516389 2.296967 5.867336 6.897303 5.934619 1.001085 0.000000 3.438272 3.023053 2.775873 3.713494 2.609908 4.535196 5.202730 4.453160 2.040644 2.373420 2.904037 5.538752 6.452680 5.886692 1.002319 1.610926 0.000000 2.967901 2.619791 4.290008 4.927472 4.489544 2.454817 3.370502 2.698017 5.149761 6.159211 5.284921 1.451297 2.093229 2.051478 4.949026 5.645985 5.324290 0.000000 3.307113 2.878660 4.433495 5.157398 4.391143 2.730886 3.707877 2.562463 5.322274 6.273818 5.641594 2.119469 2.546402 2.947440 4.974695 5.726604 5.166032 0.995458 0.000000 3.908816 3.414461 5.288951 5.950092 5.615964 3.652930 4.503214 4.028275 5.908352 6.975821 5.870791 2.455964 3.006122 2.543029 5.567504 6.088245 6.049365 1.345951 1.997977 0.000000 4.335081 3.965536 5.764335 6.302757 6.272699 4.164861 4.841562 4.770622 6.307653 7.385510 6.067644 2.857385 3.360682 2.474597 6.107853 6.533628 6.730051 2.269980 3.107314 1.195083 0.000000 4.787886 4.103156 6.046508 6.842861 6.221238 4.612122 5.565133 4.751002 6.536118 7.588452 6.605171 3.588635 4.062866 3.845511 5.914722 6.368385 6.268161 2.209978 2.299720 1.336604 2.221380 0.000000 5.493570 4.795436 6.780204 7.564444 7.036061 5.401949 6.317184 5.634674 7.159636 8.229859 7.124115 4.292579 4.753117 4.364163 6.507437 6.852723 6.926407 3.014718 3.232158 1.854479 2.262552 0.950277 0.000000 C5H13N3O2 C1 1 C1 1 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2147,-.5994,.2452;-.858,.3031,-.0003;-2.6189,-.6569,-.0896;-3.0507,-1.553,.3483;-2.7914,-.7232,-1.1707;-.4161,-1.643,-.3487;-.7689,-2.6038,.0154;-.5054,-1.6778,-1.4417;-3.3449,.5651,.4542;-4.4203,.4287,.3309;-3.1444,.6394,1.5163;1.0508,-1.506,.033;1.5973,-2.3844,-.301;1.1464,-1.4355,1.1049;-2.8439,1.775,-.1866;-3.1377,2.5936,.3092;-3.1983,1.8543,-1.1208;1.6333,-.3047,-.5362;1.548,-.1467,-1.5153;2.552,.4362,.1108;2.9075,.2975,1.2433;3.0377,1.3953,-.6834;3.6624,1.8946,-.1703; 2.0922646 0.5589275 0.4858196 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 1 -509.993942795 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT679.400S 2010-05-16T14:27:22.000 -20.60565 -20.52260 -15.58386 -15.54261 -15.52923 -11.39559 -11.25754 -11.24768 -11.24556 -11.24106 -1.47109 -1.35178 -1.24416 -1.21073 -1.17172 -1.01957 -0.95120 -0.86143 -0.81586 -0.80936 -0.75313 -0.69132 -0.68480 -0.66265 -0.64858 -0.63686 -0.61218 -0.60493 -0.59784 -0.59061 -0.53560 -0.53202 -0.51328 -0.49970 -0.48887 -0.47648 -0.44536 -0.39904 -0.39006 -0.35602 0.22005 0.23075 0.24135 0.25009 0.26892 0.27908 0.28913 0.29869 0.31927 0.32166 0.33382 0.34089 0.34871 0.35785 0.37876 0.41234 0.42706 0.44502 0.45637 0.46398 0.47704 0.54675 0.61619 0.71198 0.73289 0.75570 0.78295 0.79194 0.79777 0.80715 0.81823 0.83821 0.87028 0.90874 0.93308 0.94124 0.95590 0.98694 1.00294 1.03373 1.05498 1.05760 1.09725 1.10299 1.11243 1.12533 1.14180 1.15503 1.16815 1.17690 1.19021 1.19783 1.20370 1.21588 1.21840 1.22806 1.24306 1.24733 1.25204 1.25658 1.27812 1.29634 1.32377 1.33163 1.36469 1.40284 1.47117 1.55136 1.57025 1.60721 1.62379 1.66461 1.70206 1.71471 1.74005 1.77442 1.81177 1.86836 1.90292 1.96422 1.98865 2.01354 2.03249 2.03621 2.05932 2.11086 2.12117 2.14602 2.16891 2.23500 2.25546 2.26839 2.28243 2.29785 2.33278 2.35243 2.37556 2.39021 2.41395 2.45327 2.46262 2.52402 2.54022 2.58977 2.62468 2.67681 2.69742 2.73306 2.73646 2.80337 2.83582 2.85766 2.86525 2.86678 2.93772 2.96509 3.01689 3.05110 3.07228 3.09849 3.12938 3.19577 3.26195 3.33354 3.49977 3.58463 4.21601 4.28421 4.39103 4.40082 4.66498 4.68263 4.70299 4.80311 4.88458 4.94686 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 N H C O O H -0.716532 0.377939 -0.095459 0.157765 0.119517 -0.115519 0.166358 0.121187 -0.146270 0.141636 0.181684 -0.110910 0.168133 0.233110 -0.856205 0.344482 0.333202 -0.809258 0.393778 0.970854 -0.610523 -0.721737 0.472767 0.00000 77.919 4.373 73.404 2.864 -0.001 66.868 59.735 4.033 62.510 3.349 -0.492 66.305 -0.6346 -0.2179 0.0004 0.0005 0.0010 1.2485 27.5099 49.6581 53.7978 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5098 49.6581 53.7978 111.1480 162.9809 192.5327 219.3925 269.1340 289.6234 321.2440 364.8581 522.7041 534.3699 553.6267 574.8895 591.6639 722.5537 866.5434 883.6907 906.7034 954.1547 961.2825 1009.6383 1038.7299 1090.9751 1099.3633 1180.3611 1225.3855 1233.7573 1259.2677 1277.9708 1300.7925 1326.9633 1375.3817 1391.5120 1445.4520 1459.3956 1475.8392 1511.0191 1547.8667 1559.6841 1586.4287 1650.6827 1652.3558 1658.0122 1663.5521 1670.6258 1738.9620 1835.9763 1999.2758 3083.0434 3094.6721 3157.1390 3203.0918 3218.4944 3229.1141 3266.8812 3338.8004 3729.7649 3782.4969 3815.6515 3870.7962 4089.3465 6.4886 4.0802 3.6029 4.5832 2.8493 3.2098 2.4578 1.7615 1.5561 2.9199 2.4434 1.5476 2.0924 2.4916 1.8094 1.3157 4.6010 2.5884 2.6061 1.2369 1.9122 1.5091 2.2325 1.5842 3.1177 1.3194 2.7039 1.9944 2.7139 2.6643 2.9302 1.3872 1.6915 1.3171 1.1511 1.1853 1.2347 1.5103 1.2780 1.4662 1.4106 1.5782 1.0951 1.0980 1.1041 1.2996 1.1033 2.1371 1.0942 8.3934 1.0753 1.0752 1.0742 1.0750 1.0871 1.0856 1.0921 1.0934 1.0515 1.0745 1.0933 1.0781 1.0657 0.0029 0.0059 0.0061 0.0334 0.0446 0.0701 0.0697 0.0752 0.0769 0.1775 0.1916 0.2491 0.3520 0.4500 0.3523 0.2714 1.4153 1.1451 1.1991 0.5991 1.0257 0.8216 1.3408 1.0071 2.1863 0.9396 2.2195 1.7645 2.4339 2.4893 2.8196 1.3829 1.7549 1.4679 1.3133 1.4591 1.5494 1.9382 1.7192 2.0697 2.0218 2.3402 1.7581 1.7662 1.7882 2.1190 1.8143 3.8075 2.1731 19.7667 6.0217 6.0668 6.3083 6.4981 6.6345 6.6696 6.8674 7.1816 8.6187 9.0574 9.3783 9.5171 10.5000 1.0371 3.5720 1.5390 5.0746 4.7555 15.0890 0.4887 29.1463 10.1243 5.6930 0.4212 118.1747 130.6737 9.5859 76.0065 5.7408 20.7501 51.2107 93.1353 87.0974 7.3557 21.4670 21.1491 65.3097 0.4408 16.9564 21.7323 15.3713 2.2189 16.2895 25.0236 130.4623 243.1486 63.1025 40.8055 3.4593 2.8314 32.3418 28.8080 4.0247 13.2025 4.7035 5.5713 7.0736 12.0866 111.4016 3.9778 392.6524 38.0119 561.5518 17.7094 175.6126 103.1998 49.9634 36.4030 108.1540 40.0619 5.9462 0.7231 14.1785 1.1668 41.4532 149.9959 1.1506 0.3667 0.3314 0.6771 0.2441 0.2631 0.1147 0.9940 0.9807 1.6578 0.4008 1.2625 1.7773 1.7500 1.4806 1.2033 3.0415 4.6554 4.9567 1.5294 4.7714 6.4065 7.6594 3.1815 1.3273 0.5569 6.3884 2.0236 3.7990 3.8916 9.4283 2.9991 2.2045 9.8867 8.9716 3.4085 11.1067 3.7786 8.4581 3.0452 2.2654 7.0228 13.3005 10.4800 3.0217 2.1500 18.2114 1.9955 7.3566 2.3370 9.9849 135.0546 120.4167 90.2342 40.1834 159.2851 61.2310 35.7945 97.6664 37.8339 80.7636 41.7253 68.7976 0.7424 0.7467 0.7483 0.7445 0.6197 0.7378 0.6741 0.7498 0.6908 0.0686 0.3708 0.7238 0.6609 0.3237 0.6752 0.4795 0.4258 0.3283 0.2812 0.6464 0.6964 0.4495 0.1113 0.3973 0.6493 0.7148 0.6208 0.3328 0.1484 0.6645 0.7159 0.5423 0.1330 0.7332 0.7398 0.4966 0.6580 0.3015 0.7480 0.6658 0.6739 0.1853 0.7454 0.7434 0.7493 0.7429 0.7449 0.7480 0.7039 0.3344 0.3854 0.2831 0.2639 0.2981 0.4425 0.2315 0.4055 0.4438 0.1206 0.1869 0.6697 0.2400 0.3037 0.8521 0.8550 0.8560 0.8535 0.7652 0.8491 0.8053 0.8570 0.8171 0.1284 0.5410 0.8398 0.7958 0.4890 0.8061 0.6482 0.5973 0.4943 0.4390 0.7852 0.8210 0.6202 0.2003 0.5687 0.7874 0.8337 0.7661 0.4994 0.2585 0.7985 0.8344 0.7032 0.2348 0.8461 0.8504 0.6637 0.7937 0.4633 0.8558 0.7994 0.8052 0.3127 0.8541 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0.55893 0.48582 569892.5 39.58 71.45 77.40 159.92 234.49 277.01 315.66 387.22 416.70 462.20 524.95 752.05 768.84 796.54 827.14 851.27 1039.59 1246.76 1271.43 1304.54 1372.81 1383.07 1452.64 1494.50 1569.67 1581.74 1698.27 1763.05 1775.10 1811.80 1838.71 1871.55 1909.20 1978.87 2002.07 2079.68 2099.74 2123.40 2174.02 2227.03 2244.03 2282.51 2374.96 2377.37 2385.51 2393.48 2403.66 2501.98 2641.56 2876.51 4435.81 4452.54 4542.41 4608.53 4630.69 4645.97 4700.31 4803.78 5366.29 5442.16 5489.86 5569.21 5883.65 0.217061 0.228083 0.229028 0.178278 -509.776882 -509.765859 -509.764915 -509.815665 143.125 38.317 106.813 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 30.715 141.347 32.355 35.229 1 0.593 1.984 6.001 2 0.595 1.978 4.831 3 0.596 1.976 4.673 4 0.607 1.940 3.249 5 0.623 1.888 2.515 6 0.635 1.850 2.203 7 0.647 1.812 1.964 8 0.674 1.730 1.602 9 0.686 1.693 1.476 10 0.707 1.633 1.304 11 0.738 1.545 1.101 12 0.878 1.200 0.604 13 0.889 1.174 0.578 14 0.909 1.132 0.537 15 0.931 1.086 0.495 16 0.949 1.050 0.464 0.995814e-82 -82.001822 -188.816173 0.690088e+18 17.838904 41.075595 0.123326e-95 -95.908945 -220.838507 1 0.752723e+01 0.876635 2.018527 2 0.416307e+01 0.619413 1.426252 3 0.384112e+01 0.584458 1.345765 4 0.184224e+01 0.265347 0.610984 5 0.123928e+01 0.093169 0.214529 6 0.103855e+01 0.016428 0.037826 7 0.901827e+00 -0.044877 -0.103333 8 0.718403e+00 -0.143632 -0.330724 9 0.660418e+00 -0.180181 -0.414882 10 0.584735e+00 -0.233041 -0.536597 11 0.500729e+00 -0.300397 -0.691690 12 0.308039e+00 -0.511394 -1.177529 13 0.298065e+00 -0.525688 -1.210442 14 0.282475e+00 -0.549020 -1.264165 15 0.266419e+00 -0.574435 -1.322686 16 0.254534e+00 -0.594254 -1.368321 0.854637e+04 3.931782 9.053262 1 0.804381e+01 0.905462 2.084903 2 0.469299e+01 0.671449 1.546069 3 0.437353e+01 0.640832 1.475570 4 0.240889e+01 0.381817 0.879166 5 0.183634e+01 0.263954 0.607776 6 0.165264e+01 0.218179 0.502376 7 0.153116e+01 0.185021 0.426026 8 0.137527e+01 0.138389 0.318652 9 0.132834e+01 0.123310 0.283932 10 0.126936e+01 0.103585 0.238513 11 0.120762e+01 0.081931 0.188654 12 0.108727e+01 0.036338 0.083672 13 0.108210e+01 0.034268 0.078906 14 0.107428e+01 0.031116 0.071646 15 0.106655e+01 0.027981 0.064429 16 0.106106e+01 0.025740 0.059268 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.115145e+07 6.061245 13.956533 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5429 0.2626 -3.0283 3.9631 -53.8213 -54.1829 -64.1074 -1.2106 -4.5636 1.4314 3.5492 3.1876 -6.7368 -1.2106 -4.5636 1.4314 -8.9548 21.2562 -10.5026 7.4343 39.3417 -17.5407 -10.1305 3.5499 4.7818 3.6527 -1987.1690 -500.6904 -188.5696 39.1288 -32.9027 1.7973 1.2341 -11.6979 -6.1015 -347.5220 -425.6028 -125.1225 2.3017 5.0217 -18.9974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CL152 CPYE 2010-05-16T00:00:00.000 1 NHEt2NH2NHCOOH_C1_4 0 1 H1N1=1.00104458 C1N=1.44464905 H1AC=1.08684655 H1BC=1.09680922 C2N=1.44199887 H2AC=1.08636356 H2BC=1.09723669 C3C=1.5218902 H3AC=1.09098918 H3BC=1.08343105 C4C=1.5219121 H4AC=1.08717505 H4BC=1.07840002 N2C=1.45792564 H2NAN=1.00108498 H2NBN=1.00231891 N3C=1.45129744 H3NAN=0.99545834 C5N=1.34595065 O1C=1.19508316 O2C=1.33660352 H1O=0.95027671 C1NH=108.9867375 H1ACN=109.00257563 H1BCN=112.56743077 C2NH=110.74164201 H2ACN=108.79845011 H2BCN=112.83948892 C3CN=110.42427585 H3ACC=109.23903794 H3BCC=108.48331101 C4CN=111.42878168 H4ACC=109.5567237 H4BCC=109.91580676 N2CC=110.20369558 H2NANC=111.10243824 H2NBNC=110.72023589 N3CC=111.28590372 H3NANC=118.86702989 C5NC=122.75806307 O1CN=126.48739269 O2CN=110.94029532 H1OC=107.16165673 C1NHX=116.61803601 H1ACNH=190.93688058 H1BCNH=72.94948874 H2ACNH=-185.52355746 H2BCNH=-67.90598025 C3CNH=-49.12807904 H3ACCN=188.86253691 H3BCCN=-54.15862073 C4CNH=55.54864005 H4ACCN=-188.57006985 H4BCCN=52.56779224 N2CCN=63.98874816 H2NANCC=194.09502395 H2NBNCC=75.28435268 N3CCN=-66.36021702 H3NANCC=-53.0773266 C5NCC=-216.29096313 O1CNC=-7.65394938 O2CNO=180.56903389 H1OCO=-0.71718086 Version=AM64L-G03RevD.02 State=1-A HF=-509.9939428 RMSD=1.096e-09 RMSF=7.789e-06 ZeroPoint=0.2170606 Thermal=0.2280835 Dipole=-1.327029,-0.8180668,0.0288479 DipoleDeriv=-0.7012669,-0.0144794,-0.0842125,-0.0331248,-0.9514506,-0.0175527,-0.0653582,0.0219235,-0.3750228,0.2445004,0.0129511,0.0797667,0.0199247,0.2096467,-0.008209,-0.006511,-0.0215895,0.1008629,0.4931366,0.1433868,-0.0401651,0.1496543,0.5261083,0.1255216,-0.0081103,0.2245497,0.3272389,0.0137617,-0.0196951,0.0421365,-0.0017513,-0.0170111,0.0119957,0.0172531,-0.0378236,-0.2139191,-0.2913004,-0.0772884,0.0021305,0.0132083,-0.1020952,-0.0059793,0.0525648,-0.0257135,-0.0095012,0.5212023,-0.1318965,-0.0395722,-0.1266978,0.5485019,-0.0697377,-0.0217707,-0.2034649,0.3043768,0.019792,0.0194971,0.0255794,-0.0101194,-0.0092071,-0.0357782,0.0003225,0.0192474,-0.2058922,-0.2809616,0.0866451,0.0170367,0.0023114,-0.111287,-0.0007479,0.0775661,0.0237364,-0.0119073,0.2526088,0.0422503,-0.0782414,0.0603093,0.4028799,-0.0407059,-0.0136054,0.0369293,0.607653,0.0027379,-0.0872561,-0.0408003,-0.0526915,-0.2461214,-0.1125606,-0.0165921,-0.0770675,-0.1357759,-0.1578339,0.0211292,0.0295062,-0.0123925,0.0501831,-0.0043691,0.0026503,0.0206142,-0.0092675,0.1092114,-0.0751667,-0.0438436,0.0011157,0.4185795,0.0618837,0.155683,0.0793855,0.8018502,0.0236203,0.0768297,-0.054353,0.0490008,-0.1827805,0.0922754,-0.0675632,0.0202106,-0.1276944,-0.0259793,0.0065195,0.0327881,0.022585,0.0739038,0.0046198,-0.0164629,-0.0125092,0.0278367,-0.24306,0.0001079,0.0321824,-0.0390731,-0.6005837,-0.1284485,0.0145838,-0.0416663,-0.7279519,0.1537165,0.0539317,0.0196442,0.1172034,0.1141469,0.1707232,0.0150886,0.0633341,0.1539735,0.0221866,-0.0439712,0.0380432,-0.0908447,0.2481597,0.0774713,-0.0311416,0.015127,0.151666,-0.7426367,-0.2778862,-0.4038748,-0.3060277,-0.8794871,-0.3408803,-0.4381284,-0.2866583,-1.1037544,0.1669314,-0.0350002,-0.0051286,0.0173662,0.3711544,0.0057821,-0.0287781,-0.0393159,0.1305352,2.0957695,0.6239549,0.2911892,0.4607852,0.9165341,0.4533131,0.1421373,0.5466242,2.1631529,-1.3946597,-0.3250991,-0.0278329,-0.2428499,-0.6187355,-0.07348,0.0511952,-0.0891865,-0.8131064,-0.553038,0.0257098,0.2026983,0.0210005,-0.5476997,-0.1819977,0.1545575,-0.2638021,-1.4592503,0.2715609,-0.0251743,0.005323,-0.0188922,0.3866605,0.0168612,0.0304198,0.0271153,0.4238971 Polar=68.9398561,4.3810826,73.3581586,3.7743011,3.517416,75.8939453 PolarDeriv=0.7030126,0.2682615,5.5801635,0.5629617,-0.007258,0.7668548,0.2377338,2.1489836,0.3970701,0.1630929,1.3387804,0.0431487,-0.2838723,0.1229027,1.7453329,0.4776158,-0.0259501,-5.1626015,0.3316336,-0.0000256,-0.6961642,0.8762855,0.0434151,-0.2281146,-0.0068587,-0.2119759,-0.2742718,0.0676412,1.3930145,0.2239508,0.2512937,0.11992,2.1259077,1.045211,0.0527487,5.7854053,6.431604,0.5627492,-3.9301136,-0.6919648,0.0117134,-1.6145055,1.1063854,-1.2784445,-0.3853082,0.1008125,-2.3248155,0.893305,-0.7968667,0.4425023,-4.0875348,-0.9600586,1.3629228,6.2146753,-0.1862633,-0.2816722,0.8816114,-1.6748562,0.0425759,0.7136735,0.0160463,0.5420722,-0.6406774,-0.0030645,-2.0734759,-0.7642125,-0.2210584,-0.0552923,-0.6532904,0.5874662,-0.9991916,-8.6215991,-8.3251528,-1.1603221,-1.2933499,-0.1915743,-0.0812692,-0.2189724,-0.6295273,-2.3758892,-0.6248614,-0.0418154,0.441808,-0.04415,0.3957288,-0.152575,0.9342363,-1.7119343,-0.5230484,-0.643877,5.9216512,-1.3839531,-4.0669203,-1.1765189,-0.0966272,-1.1671951,-1.7506203,-1.4969949,-0.3599363,-0.4187818,-2.4686344,-0.5691612,-1.2200883,-0.6425917,-3.6688879,-0.3015327,-0.6133652,6.5838503,-0.4651908,0.258494,0.8774422,-1.6192921,0.0114476,0.3370362,0.0475312,0.4160328,0.137387,0.0438722,-2.0396166,0.2998933,-0.1999564,0.0264117,-0.6836099,0.0248288,0.3884803,-9.0596494,-8.202101,1.3560177,-1.3217319,0.0643619,0.0410825,-0.2852846,0.6177649,-2.3853249,1.023726,-0.0171663,0.5438655,0.0268551,0.5488763,0.1388354,0.9765602,-1.7911891,0.5160235,-0.4492358,-6.2759297,0.202589,3.5714185,1.5064939,-0.1446932,1.54217,-0.8220248,2.7027595,0.5840489,0.067251,4.3793983,-0.9752647,0.8508594,0.0846321,5.1840502,1.1689594,1.7863138,-2.3144202,-0.3766723,-2.0635769,-1.8095202,-1.2467547,-0.352235,-0.7956379,-0.2138578,-1.4680365,-8.428993,-0.2146138,-3.1247106,-1.4321088,-0.2925308,-0.3112999,-2.4395123,-0.8573773,-3.2295583,-3.1817531,8.022121,-0.8666822,0.3628353,-0.9559963,0.037159,0.4823891,-0.0428751,1.5049022,-0.2160098,-0.0130301,-1.009314,0.2339897,-0.5504002,0.0007574,-0.6177815,1.7943774,-0.2430791,-0.2047997,-4.4869786,0.1642199,3.5851121,1.9684021,-0.0719131,1.0469062,0.6664341,3.2480003,0.8274342,-0.6053159,4.1479421,-0.6631558,1.305561,-0.8451588,3.9608826,0.4942965,-2.4105035,-1.2498855,-0.9506549,1.7095909,-1.8370213,-1.5986137,0.3432669,-1.1350815,0.4068126,-1.7041123,6.9287825,0.650926,-3.1196981,2.068339,-0.4772705,0.5933726,-2.1079242,-1.0371694,3.0502081,-3.7290927,5.8175503,0.468576,0.4457918,-1.0336314,0.1074448,1.1036303,-0.2611541,0.9732146,-0.1494135,0.2220689,-1.0239791,0.1310822,-0.7797294,0.1162216,-0.5603984,1.7484963,0.436643,-0.0220612,4.3490583,3.0273063,-1.3614217,-2.1139073,1.058027,-1.0616525,2.9306095,-1.1430861,4.921,0.7147447,-2.013955,3.8915057,-0.9144318,0.7865851,-2.094987,-1.1663969,1.4499424,3.9350638,1.902131,-2.0791661,1.3962547,2.086146,-1.4479267,1.9888521,-1.2856043,2.0961123,-3.9513433,-1.2339836,3.2903818,-2.5427786,0.8266188,-0.9354775,1.5686658,1.8133851,-2.7355596,3.4656781,-6.3968092,-1.5317948,-0.2316568,2.4782938,0.6529,-1.3585802,-1.507975,-1.6660429,-0.9955797,0.5181562,1.0609586,-0.5757287,0.7030883,0.2209116,0.2162817,-1.5833055,-0.6534942,0.9091207,3.0207984,-0.0020773,-0.7859803,-0.5792247,0.2096297,-0.2264104,-0.53045,-0.8102218,-2.4127063,0.8701984,-0.2947483,-0.7842273,-1.893797,0.2027662,-0.2439792,0.6340101,0.848484,0.9934654,-5.7280478,-0.2802331,-0.3593856,1.4158289,-0.465259,-1.7154615,0.0834588,-0.9285443,0.2789601,-0.2621756,0.4337664,-0.1929804,1.1834113,-0.0031178,-0.1816805,-1.4018662,0.0046124,0.9468495,-2.3379717,-0.9369356,-0.0256888,-1.2540735,-0.6900968,1.0685715,0.0224336,-1.1597884,0.4289288,-0.9857167,0.466298,0.1453966,0.157697,-0.6489101,0.5695761,-1.6368084,-0.6993495,0.3018169,8.8401497,2.4404743,1.4800815,1.3209503,1.4070603,2.9637051,0.8463386,3.1227662,1.9448344,0.3037295,-0.0337801,0.3713914,-0.7593408,-0.1866919,-0.4136585,2.3710412,0.3607744,-1.6978798,-3.6455428,-0.9321777,-0.987977,-0.5765995,-2.0306115,-5.9332133,-0.2826665,-1.0673708,-0.2827342,-0.5050546,0.3285233,-1.2152746,1.3423932,0.3929691,0.0333703,-1.4676009,0.5002586,2.9433473,2.0376047,1.0603377,0.5262206,2.4332834,1.4221676,3.7263209,0.3520652,0.9409886,1.2496627,0.5782249,1.7019909,1.430185,0.823815,0.5323272,0.4383807,1.7555515,1.3756875,4.2575824 HyperPolar=-61.6949354,-5.4778979,-22.4139643,-4.7144207,32.0021003,14.9443939,-26.0898038,39.0725655,1.2073555,-71.0766836 PG=C01 [X(C5H13N3O2)] NImag=0 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 7 H2AC 1 H2ACN 2 H2ACNH 0 7 H2BC 1 H2BCN 2 H2BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C4C 1 C4CN 2 C4CNH 0 13 H4AC 7 H4ACC 1 H4ACCN 0 13 H4BC 7 H4BCC 1 H4BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N3C 7 N3CC 1 N3CCN 0 19 H3NAN 13 H3NANC 7 H3NANCC 0 19 C5N 13 C5NC 7 C5NCC 0 21 O1C 19 O1CN 13 O1CNC 0 21 O2C 19 O2CN 22 O2CNO 0 23 H1O 21 H1OC 22 H1OCO 0 Gaussian 03 16-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 6-31+G(d) FOpt #N hf/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2147,-.5994,.2452;-.858,.3031,-.0003;-2.6189,-.6569,-.0896;-3.0507,-1.553,.3483;-2.7914,-.7232,-1.1707;-.4161,-1.643,-.3487;-.7689,-2.6038,.0154;-.5054,-1.6778,-1.4417;-3.3449,.5651,.4542;-4.4203,.4287,.3309;-3.1444,.6394,1.5163;1.0508,-1.506,.033;1.5973,-2.3844,-.301;1.1464,-1.4355,1.1049;-2.8439,1.775,-.1866;-3.1377,2.5936,.3092;-3.1983,1.8543,-1.1208;1.6333,-.3047,-.5362;1.548,-.1467,-1.5153;2.552,.4362,.1108;2.9075,.2975,1.2433;3.0377,1.3953,-.6834;3.6624,1.8946,-.1703; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2NH2NHCOOH_C1_4 #N hf/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 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=1,6=6,7=11,11=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 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00718 0.00794 0.00960 0.01079 0.01386 0.01765 0.03054 0.08175 0.09539 0.14806 0.15949 0.16465 0.16698 0.17061 0.17554 0.17751 0.18963 0.18984 0.19071 0.19257 0.20527 0.20598 0.21428 0.28307 0.28632 0.29881 0.30100 0.30515 0.33045 0.33277 0.34416 0.34762 0.35833 0.36968 0.37242 0.37994 0.38189 0.39596 0.39678 0.40273 0.42288 0.43002 0.44184 0.45356 0.46485 0.47660 0.49433 0.49837 0.51082 0.51523 0.51901 0.52498 0.54216 0.56324 0.56662 0.57429 0.57873 0.58078 0.60296 0.90844 0.98995 1.13284 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000183 0.000034 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.519415e-10 Optimization completed. -- Stationary point found. 1 2.0922646 0.5589275 0.4858196 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2151,-.5958,.2415;-.8583,.309,.0031;-2.619,-.6586,-.0981;-3.0446,-1.5627,.3289;-2.7826,-.7147,-1.1812;-.4114,-1.6382,-.3499;-.7646,-2.5996,.0118;-.5001,-1.6685,-1.4432;-3.3607,.5499,.4543;-4.4327,.4034,.3201;-3.1688,.6177,1.5185;1.0545,-1.5038,.0348;1.6008,-2.3801,-.3045;1.1516,-1.4384,1.1072;-2.8735,1.774,-.1717;-3.1586,2.587,.3381;-3.2245,1.8696,-1.1055;1.6391,-.3011,-.5326;1.5265,-.1227,-1.5062;2.5628,.4361,.1075;2.9367,.2853,1.2349;3.0355,1.4073,-.6804;3.6678,1.9067,-.176; 2.0986413 0.5546001 0.4823803 -20.61717 -20.53635 -15.59293 -15.55213 -15.53919 -11.40482 -11.26292 -11.25352 -11.25055 -11.24679 -1.48136 -1.36276 -1.25203 -1.21797 -1.17870 -1.02565 -0.95712 -0.86857 -0.82147 -0.81618 -0.76168 -0.69976 -0.69143 -0.66918 -0.65523 -0.64346 -0.61925 -0.61127 -0.60394 -0.59884 -0.54136 -0.53738 -0.51911 -0.50526 -0.49457 -0.48428 -0.45559 -0.40545 -0.39558 -0.36139 0.07230 0.07888 0.08489 0.09123 0.09878 0.10358 0.11178 0.11982 0.12869 0.13428 0.14193 0.14833 0.16188 0.17478 0.18072 0.18831 0.20484 0.21472 0.21992 0.23040 0.23699 0.23974 0.25041 0.26139 0.27601 0.27955 0.29993 0.30530 0.30894 0.32726 0.33721 0.34234 0.34875 0.35956 0.36196 0.37058 0.37628 0.38581 0.39218 0.40135 0.40385 0.41140 0.41527 0.42282 0.42991 0.43231 0.44562 0.45034 0.45983 0.46508 0.47102 0.47697 0.49287 0.49806 0.51686 0.52567 0.53586 0.54946 0.56928 0.57796 0.58302 0.66788 0.73249 0.86077 0.86657 0.90872 0.92336 0.94493 0.95711 0.97291 0.98487 0.99064 1.00414 1.02586 1.03999 1.05503 1.10955 1.14554 1.17813 1.18768 1.21486 1.22205 1.23558 1.24301 1.25844 1.26818 1.27855 1.29897 1.31710 1.32308 1.34694 1.35397 1.36610 1.37732 1.38253 1.39456 1.39943 1.41414 1.41627 1.44534 1.45642 1.46602 1.50963 1.51817 1.57872 1.59069 1.61831 1.62773 1.64847 1.66247 1.68741 1.69932 1.72879 1.75706 1.76263 1.81155 1.84657 1.91182 1.93286 2.00859 2.01619 2.03163 2.06370 2.08816 2.11939 2.12879 2.14168 2.19138 2.22360 2.25236 2.26524 2.28712 2.30670 2.31994 2.35460 2.38253 2.39417 2.41860 2.43072 2.47337 2.49071 2.54365 2.57078 2.61604 2.65388 2.70650 2.73270 2.75398 2.76611 2.81748 2.86217 2.88004 2.91216 2.91646 2.97100 2.98915 3.05758 3.08123 3.11045 3.14175 3.21990 3.26955 3.28142 3.47776 3.54608 3.63219 4.36496 4.53634 4.55173 4.58417 4.77768 4.78999 4.83789 4.91508 4.98129 5.01703 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 N H C O O H -0.542911 0.442970 -0.153831 0.184068 0.157252 -0.144348 0.193546 0.158360 -0.335981 0.171819 0.206839 -0.333076 0.195879 0.262656 -0.954030 0.397453 0.389253 -0.848236 0.464397 0.939412 -0.644348 -0.747911 0.540770 0.00000 -2.6958 0.0725 -3.1143 4.1197 -55.3283 -55.2466 -65.4483 -1.0461 -4.8574 1.4893 3.3461 3.4278 -6.7739 -1.0461 -4.8574 1.4893 -11.3921 19.3963 -11.5056 7.5955 38.1366 -17.9369 -11.6043 3.1558 5.1151 3.5224 -2046.9644 -514.4442 -199.3974 45.2002 -38.6585 3.3901 1.5195 -13.5727 -6.4032 -358.3717 -437.2393 -129.2254 2.7074 3.5299 -20.4383 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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 7 1 6 8 8 1 -0.001152479 0.000015187 0.000273000 0.000293257 0.000228649 0.000485259 0.000199612 -0.001280403 -0.000724437 0.000148593 -0.000005835 0.000025019 -0.000037372 0.000537871 0.000348832 0.000219381 0.001229538 -0.000458908 0.000158456 0.000079592 0.000001082 -0.000006774 -0.000571307 0.000325473 0.000691196 0.000600894 -0.001683751 -0.000237258 0.000296681 0.000629775 0.000168659 -0.000139742 0.000113990 0.000225726 -0.000397406 -0.001282137 -0.000114368 0.000057803 0.000299402 0.000230949 0.000123225 -0.000203058 -0.000514660 -0.001755872 -0.000518279 0.000153684 0.000241665 0.000743706 -0.000204586 0.000313812 0.000750423 0.001377730 0.000888484 -0.000015857 -0.000603812 -0.000195230 0.000484024 -0.005490393 -0.001773220 -0.000663521 0.003283656 0.000798275 -0.000396156 0.001476295 0.000469423 0.000114554 -0.000265492 0.000237915 0.001351566 0.005490393 0.001014009 9 -510.009885376 0.0000 PT499.600S 2010-05-16T14:36:11.000 -20.61696 -20.53536 -15.59352 -15.55186 -15.53975 -11.40481 -11.26375 -11.25429 -11.25103 -11.24725 -1.48017 -1.36100 -1.25208 -1.21748 -1.17820 -1.02614 -0.95779 -0.86906 -0.82190 -0.81652 -0.76229 -0.69875 -0.69126 -0.66910 -0.65503 -0.64346 -0.61967 -0.61155 -0.60369 -0.59790 -0.54207 -0.53832 -0.51920 -0.50601 -0.49504 -0.48415 -0.45455 -0.40488 -0.39481 -0.36136 0.07227 0.07893 0.08480 0.09116 0.09873 0.10356 0.11170 0.11966 0.12874 0.13402 0.14183 0.14845 0.16166 0.17480 0.18044 0.18827 0.20473 0.21490 0.21928 0.23033 0.23684 0.24000 0.25058 0.26046 0.27595 0.27962 0.30046 0.30485 0.30877 0.32753 0.33665 0.34215 0.34796 0.35979 0.36143 0.36984 0.37601 0.38619 0.39248 0.40169 0.40330 0.41124 0.41483 0.42244 0.42908 0.43224 0.44517 0.44989 0.45969 0.46477 0.47062 0.47558 0.49264 0.49682 0.51626 0.52380 0.53490 0.54970 0.56927 0.57784 0.58220 0.66917 0.73191 0.86041 0.86617 0.90878 0.92365 0.94444 0.95652 0.97213 0.98309 0.99140 1.00453 1.02518 1.03897 1.05431 1.11018 1.14558 1.17734 1.18711 1.21507 1.22242 1.23578 1.24317 1.25848 1.26804 1.27863 1.29876 1.31637 1.32305 1.34633 1.35306 1.36475 1.37630 1.38263 1.39377 1.39951 1.41482 1.41556 1.44551 1.45567 1.46499 1.51006 1.52167 1.57923 1.59013 1.61863 1.62610 1.64532 1.66279 1.68659 1.69862 1.72829 1.75671 1.76230 1.81296 1.84692 1.90839 1.93069 2.00570 2.01396 2.03197 2.06339 2.08875 2.12007 2.12812 2.14133 2.19296 2.22267 2.25275 2.26667 2.28684 2.30795 2.31967 2.35263 2.38123 2.39166 2.41691 2.42921 2.47186 2.48927 2.54337 2.56823 2.61260 2.65339 2.70455 2.73305 2.74836 2.76537 2.81854 2.86029 2.87829 2.91413 2.91557 2.96979 2.98933 3.05694 3.08097 3.10819 3.14117 3.21848 3.26943 3.27919 3.47544 3.54246 3.63306 4.36435 4.53539 4.54981 4.58487 4.77682 4.78935 4.83712 4.91403 4.97945 5.01551 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 N H C O O H -0.543304 0.441699 -0.150051 0.183858 0.157353 -0.148577 0.194001 0.158735 -0.337932 0.172046 0.206584 -0.328724 0.196501 0.262386 -0.954018 0.397342 0.389150 -0.850723 0.465679 0.944311 -0.648213 -0.749815 0.541712 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7703 0.1022 -3.1149 4.1699 -55.7506 -55.1818 -65.4176 -0.8537 -4.9989 1.4651 3.0328 3.6015 -6.6343 -0.8537 -4.9989 1.4651 -12.7865 19.3800 -11.2071 7.7900 38.5695 -18.4467 -11.8497 3.4115 5.1980 3.3836 -2070.0055 -512.9984 -198.4215 47.6775 -42.4009 3.9466 1.6042 -13.4837 -6.4698 -360.1220 -440.4849 -128.6727 2.7332 3.3438 -20.4603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CL152 CPYE 2010-05-16T00:00:00.000 1 NHEt2NH2NHCOOH_C1_4 0 1 H1N1=1.00142474 C1N=1.4456969 H1AC=1.08675059 H1BC=1.09684309 C2N=1.44297885 H2AC=1.08626155 H2BC=1.09729002 C3C=1.52175183 H3AC=1.09031242 H3BC=1.08350144 C4C=1.52155125 H4AC=1.08695291 H4BC=1.07872935 N2C=1.45858265 H2NAN=1.00102803 H2NBN=1.00218261 N3C=1.45267977 H3NAN=0.99618129 C5N=1.34402647 O1C=1.19738908 O2C=1.33690316 H1O=0.95060004 C1NH=109.22582629 H1ACN=108.91533792 H1BCN=112.27134889 C2NH=110.89655424 H2ACN=108.76976818 H2BCN=112.54073852 C3CN=110.70644629 H3ACC=109.13560183 H3BCC=108.65776399 C4CN=111.66426964 H4ACC=109.51793607 H4BCC=110.08804839 N2CC=110.35901222 H2NANC=111.58534149 H2NBNC=111.28691962 N3CC=111.22442754 H3NANC=118.9847878 C5NC=123.00125359 O1CN=126.43925528 O2CN=111.14865599 H1OC=107.70514639 C1NHX=116.50850636 H1ACNH=190.57006853 H1BCNH=72.65385303 H2ACNH=-185.76555064 H2BCNH=-68.22079592 C3CNH=-49.47596568 H3ACCN=188.66429295 H3BCCN=-54.19528606 C4CNH=55.2777502 H4ACCN=-188.24346206 H4BCCN=52.78650905 N2CCN=64.10735578 H2NANCC=195.36423657 H2NBNCC=75.54468234 N3CCN=-66.34957377 H3NANCC=-50.77995383 C5NCC=-215.82602528 O1CNC=-6.81332136 O2CNO=180.48669218 H1OCO=-0.70654834 Version=AM64L-G03RevD.02 State=1-A HF=-510.0098854 RMSD=5.543e-09 RMSF=1.020e-06 Thermal=0. Dipole=-1.3853403,-0.8767334,-0.0602616 PG=C01 [X(C5H13N3O2)] 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 7 H2AC 1 H2ACN 2 H2ACNH 0 7 H2BC 1 H2BCN 2 H2BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C4C 1 C4CN 2 C4CNH 0 13 H4AC 7 H4ACC 1 H4ACCN 0 13 H4BC 7 H4BCC 1 H4BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N3C 7 N3CC 1 N3CCN 0 19 H3NAN 13 H3NANC 7 H3NANCC 0 19 C5N 13 C5NC 7 C5NCC 0 21 O1C 19 O1CN 13 O1CNC 0 21 O2C 19 O2CN 22 O2CNO 0 23 H1O 21 H1OC 22 H1OCO 0 Gaussian 03 63 C1[X(C5H13N3O2)] RHF 6-31+G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/6-31+G(d) Freq 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.0014;-.6093,-1.2216,-.4761;-.4404,-1.3056,-1.5463;-1.6959,-1.2295,-.3272;-.6017,1.2063,-.5147;-.4921,1.218,-1.5953;-1.6791,1.258,-.3134;-.0037,-2.4317,.2201;-.3659,-3.3399,-.2623;1.0722,-2.4003,.0964;.0759,2.4518,.0374;-.3025,3.3302,-.4788;1.1411,2.3965,-.1242;-.2957,-2.3941,1.6487;.2863,-3.0279,2.1603;-1.2473,-2.649,1.8324;-.1446,2.5803,1.4675;-1.0739,2.5155,1.8204;.7824,3.0668,2.3104;1.9155,3.3428,2.0389;.2864,3.2076,3.5438;.9839,3.5354,4.1003; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/6-31+G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=11,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 NHEt2NH2NHCOOH_C1_4 Z-Matrix taken from the checkpoint file: NHEt2NH2NHCOOH_C1_4.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,7,H2AC,1,H2ACN,2,H2ACNH,0 H,7,H2BC,1,H2BCN,2,H2BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 C,7,C4C,1,C4CN,2,C4CNH,0 H,13,H4AC,7,H4ACC,1,H4ACCN,0 H,13,H4BC,7,H4BCC,1,H4BCCN,0 N,10,N2C,4,N2CC,1,N2CCN,0 H,16,H2NAN,10,H2NANC,4,H2NANCC,0 H,16,H2NBN,10,H2NBNC,4,H2NBNCC,0 N,13,N3C,7,N3CC,1,N3CCN,0 H,19,H3NAN,13,H3NANC,7,H3NANCC,0 C,19,C5N,13,C5NC,7,C5NCC,0 O,21,O1C,19,O1CN,13,O1CNC,0 O,21,O2C,19,O2CN,22,O2CNO,0 H,23,H1O,21,H1OC,22,H1OCO,0 Variables: H1N1=1.00142474 C1N=1.4456969 H1AC=1.08675059 H1BC=1.09684309 C2N=1.44297885 H2AC=1.08626155 H2BC=1.09729002 C3C=1.52175183 H3AC=1.09031242 H3BC=1.08350144 C4C=1.52155125 H4AC=1.08695291 H4BC=1.07872935 N2C=1.45858265 H2NAN=1.00102803 H2NBN=1.00218261 N3C=1.45267977 H3NAN=0.99618129 C5N=1.34402647 O1C=1.19738908 O2C=1.33690316 H1O=0.95060004 C1NH=109.22582629 H1ACN=108.91533792 H1BCN=112.27134889 C2NH=110.89655424 H2ACN=108.76976818 H2BCN=112.54073852 C3CN=110.70644629 H3ACC=109.13560183 H3BCC=108.65776399 C4CN=111.66426964 H4ACC=109.51793607 H4BCC=110.08804839 N2CC=110.35901222 H2NANC=111.58534149 H2NBNC=111.28691962 N3CC=111.22442754 H3NANC=118.9847878 C5NC=123.00125359 O1CN=126.43925528 O2CN=111.14865599 H1OC=107.70514639 C1NHX=116.50850636 H1ACNH=190.57006853 H1BCNH=72.65385303 H2ACNH=-185.76555064 H2BCNH=-68.22079592 C3CNH=-49.47596568 H3ACCN=188.66429295 H3BCCN=-54.19528606 C4CNH=55.2777502 H4ACCN=-188.24346206 H4BCCN=52.78650905 N2CCN=64.10735578 H2NANCC=195.36423657 H2NBNCC=75.54468234 N3CCN=-66.34957377 H3NANCC=-50.77995383 C5NCC=-215.82602528 O1CNC=-6.81332136 O2CNO=180.48669218 H1OCO=-0.70654834 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00685 0.00742 0.00910 0.01019 0.01348 0.01683 0.02919 0.08272 0.09149 0.14747 0.15828 0.16374 0.16572 0.17072 0.17434 0.17671 0.18656 0.18825 0.18946 0.19177 0.20450 0.20730 0.21271 0.27756 0.28448 0.29784 0.29981 0.30218 0.32877 0.33106 0.34344 0.34667 0.35803 0.36901 0.37177 0.37902 0.38088 0.39457 0.39528 0.40149 0.42048 0.42755 0.44003 0.45240 0.46315 0.47264 0.49312 0.49777 0.51088 0.51431 0.52035 0.52248 0.53851 0.56040 0.56344 0.57096 0.57231 0.57655 0.60086 0.90708 0.97030 1.11789 Angle between quadratic step and forces= 74.58 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000196 0.000037 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.632571e-10 Optimization completed. -- Stationary point found. 1 0.000000 1.001425 0.000000 1.445697 2.011557 0.000000 2.071155 2.896477 1.086751 0.000000 2.120152 2.480570 1.096843 1.751654 0.000000 1.442979 2.028762 2.428218 2.720315 2.676957 0.000000 2.066606 2.910143 2.686666 2.524646 3.008021 1.086262 0.000000 2.121360 2.476037 2.705377 3.102614 2.487608 1.097290 1.747573 0.000000 2.441621 2.554125 1.521752 2.139862 2.146692 3.759345 4.105454 4.087192 0.000000 3.370107 3.589695 2.142962 2.406767 2.495363 4.559341 4.750541 4.782005 1.090312 0.000000 2.630690 2.780353 2.131823 2.486986 3.035288 4.022865 4.289696 4.595762 1.083501 1.754912 0.000000 2.453236 2.635570 3.771810 4.110086 4.101785 1.521551 2.123837 2.151402 4.887517 5.816233 4.953676 0.000000 3.378055 3.656935 4.562114 4.759143 4.770349 2.145157 2.396625 2.493336 5.811834 6.673945 5.921152 1.086953 0.000000 2.657233 2.883129 4.034621 4.269609 4.608509 2.146220 2.494052 3.047235 4.974011 5.932689 4.802425 1.078729 1.755409 0.000000 2.921829 2.497581 2.446957 3.378412 2.687185 4.211500 4.858962 4.370490 1.458583 2.133420 2.069010 5.120191 6.106884 5.306330 0.000000 3.730506 3.254663 3.318879 4.151279 3.653844 5.086486 5.721723 5.324496 2.050319 2.528187 2.295922 5.880227 6.909196 5.947570 1.001028 0.000000 3.454040 3.043564 2.788088 3.724407 2.622932 4.559488 5.222391 4.478286 2.047728 2.375314 2.907895 5.566897 6.479602 5.915202 1.002183 1.613357 0.000000 2.971925 2.626017 4.295037 4.926538 4.488034 2.454745 3.370092 2.697234 5.166778 6.171698 5.307262 1.452680 2.091828 2.054299 4.979934 5.667162 5.356686 0.000000 3.285550 2.855122 4.410795 5.131936 4.361694 2.718356 3.699882 2.549667 5.308562 6.254977 5.634137 2.122534 2.558394 2.949853 4.973836 5.717906 5.167388 0.996181 0.000000 3.918590 3.425042 5.300105 5.957133 5.617626 3.654853 4.505184 4.026823 5.934711 6.998825 5.905545 2.458355 3.004338 2.550457 5.605490 6.116700 6.084291 1.344026 1.997492 0.000000 4.358986 3.989979 5.790774 6.325521 6.288680 4.173928 4.849630 4.775089 6.351081 7.426921 6.121119 2.860752 3.355438 2.484793 6.160623 6.576820 6.778451 2.269786 3.109479 1.197389 0.000000 4.788478 4.103005 6.048076 6.841560 6.213114 4.611419 5.565543 4.747904 6.552335 7.601476 6.629599 3.593082 4.067383 3.852596 5.942173 6.387144 6.291340 2.211396 2.302087 1.336903 2.221943 0.000000 5.502658 4.803112 6.790397 7.572839 7.034817 5.407062 6.323643 5.635516 7.185893 8.253723 7.160420 4.301762 4.760801 4.378073 6.542642 6.879435 6.954712 3.019449 3.236153 1.861165 2.270246 0.950600 0.000000 C5H13N3O2 C1 1 C1 1 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2151,-.5958,.2415;-.8583,.309,.0031;-2.619,-.6586,-.0981;-3.0446,-1.5627,.3289;-2.7826,-.7147,-1.1812;-.4114,-1.6382,-.3499;-.7646,-2.5996,.0118;-.5001,-1.6685,-1.4432;-3.3607,.5499,.4543;-4.4327,.4034,.3201;-3.1688,.6177,1.5185;1.0545,-1.5038,.0348;1.6008,-2.3801,-.3045;1.1516,-1.4384,1.1072;-2.8735,1.774,-.1717;-3.1586,2.587,.3381;-3.2245,1.8696,-1.1055;1.6391,-.3011,-.5326;1.5265,-.1227,-1.5062;2.5628,.4361,.1075;2.9367,.2853,1.2349;3.0355,1.4073,-.6804;3.6678,1.9067,-.176; 2.0986413 0.5546001 0.4823803 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 PT1452.100S 2010-05-16T15:00:39.000 -20.61696 -20.53536 -15.59352 -15.55186 -15.53975 -11.40481 -11.26375 -11.25429 -11.25103 -11.24725 -1.48017 -1.36100 -1.25208 -1.21748 -1.17820 -1.02614 -0.95779 -0.86906 -0.82190 -0.81652 -0.76229 -0.69875 -0.69126 -0.66910 -0.65503 -0.64346 -0.61967 -0.61155 -0.60369 -0.59790 -0.54207 -0.53832 -0.51920 -0.50601 -0.49504 -0.48415 -0.45455 -0.40488 -0.39481 -0.36136 0.07227 0.07893 0.08480 0.09116 0.09873 0.10356 0.11170 0.11966 0.12874 0.13402 0.14183 0.14845 0.16166 0.17480 0.18044 0.18827 0.20473 0.21490 0.21928 0.23033 0.23684 0.24000 0.25058 0.26046 0.27595 0.27962 0.30046 0.30485 0.30877 0.32753 0.33665 0.34215 0.34796 0.35979 0.36143 0.36984 0.37601 0.38619 0.39248 0.40169 0.40330 0.41124 0.41483 0.42244 0.42908 0.43224 0.44517 0.44989 0.45969 0.46477 0.47062 0.47558 0.49264 0.49682 0.51626 0.52380 0.53490 0.54970 0.56927 0.57784 0.58220 0.66917 0.73191 0.86041 0.86617 0.90878 0.92365 0.94444 0.95652 0.97213 0.98309 0.99140 1.00453 1.02518 1.03897 1.05431 1.11018 1.14558 1.17734 1.18711 1.21507 1.22242 1.23578 1.24317 1.25848 1.26804 1.27863 1.29876 1.31637 1.32305 1.34633 1.35306 1.36475 1.37630 1.38263 1.39377 1.39951 1.41482 1.41556 1.44551 1.45567 1.46499 1.51006 1.52167 1.57923 1.59013 1.61863 1.62610 1.64532 1.66279 1.68659 1.69862 1.72829 1.75671 1.76230 1.81296 1.84692 1.90839 1.93069 2.00570 2.01396 2.03197 2.06339 2.08875 2.12007 2.12812 2.14133 2.19296 2.22267 2.25275 2.26667 2.28684 2.30795 2.31967 2.35263 2.38123 2.39166 2.41691 2.42921 2.47186 2.48927 2.54337 2.56823 2.61260 2.65339 2.70455 2.73305 2.74836 2.76537 2.81854 2.86029 2.87829 2.91413 2.91557 2.96979 2.98933 3.05694 3.08097 3.10819 3.14117 3.21848 3.26943 3.27919 3.47544 3.54246 3.63306 4.36435 4.53539 4.54981 4.58487 4.77682 4.78935 4.83712 4.91403 4.97945 5.01551 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 N H C O O H -0.543304 0.441699 -0.150051 0.183858 0.157353 -0.148577 0.194001 0.158735 -0.337932 0.172046 0.206584 -0.328724 0.196501 0.262386 -0.954018 0.397342 0.389150 -0.850723 0.465679 0.944311 -0.648213 -0.749815 0.541712 0.00000 88.351 3.631 80.809 3.264 0.689 75.303 67.628 3.121 68.886 3.417 0.202 73.504 -0.1418 -0.0010 -0.0005 -0.0004 0.3639 0.7038 25.7760 48.8597 53.0196 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7760 48.8597 53.0196 109.8764 161.5345 189.7389 216.0724 262.7001 282.1663 318.6947 362.7231 520.9497 531.7635 551.2291 570.5152 586.4832 719.3215 864.3006 881.6011 898.4077 951.0857 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0.02315 2.09864 0.55460 0.48238 568458.2 37.09 70.30 76.28 158.09 232.41 272.99 310.88 377.97 405.97 458.53 521.88 749.53 765.09 793.09 820.84 843.82 1034.94 1243.53 1268.43 1292.61 1368.40 1372.42 1449.45 1484.11 1567.75 1572.86 1695.08 1757.57 1769.44 1804.59 1833.21 1866.47 1900.62 1973.98 1998.98 2076.51 2092.24 2108.45 2169.34 2220.43 2235.63 2274.69 2369.54 2371.65 2375.06 2389.76 2392.82 2494.97 2642.74 2828.44 4430.53 4445.99 4547.12 4608.37 4628.50 4643.67 4694.47 4795.56 5376.47 5441.10 5499.48 5561.73 5875.01 0.216514 0.227603 0.228547 0.177576 -509.793371 -509.782283 -509.781338 -509.832309 142.823 38.484 107.277 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 30.727 141.045 32.523 35.681 1 0.593 1.985 6.131 2 0.595 1.978 4.863 3 0.596 1.976 4.701 4 0.606 1.941 3.271 5 0.622 1.890 2.532 6 0.633 1.854 2.230 7 0.645 1.817 1.992 8 0.670 1.741 1.644 9 0.681 1.707 1.521 10 0.705 1.638 1.317 11 0.737 1.549 1.110 12 0.876 1.204 0.608 13 0.887 1.180 0.583 14 0.907 1.137 0.542 15 0.927 1.095 0.503 16 0.944 1.061 0.473 0.209280e-81 -81.679273 -188.073477 0.813185e+18 17.910189 41.239735 0.257653e-95 -95.588966 -220.101727 1 0.803427e+01 0.904946 2.083716 2 0.423142e+01 0.626486 1.442537 3 0.389782e+01 0.590821 1.360416 4 0.186407e+01 0.270462 0.622761 5 0.125094e+01 0.097236 0.223894 6 0.105492e+01 0.023220 0.053465 7 0.916946e+00 -0.037656 -0.086706 8 0.738381e+00 -0.131720 -0.303296 9 0.680597e+00 -0.167110 -0.384785 10 0.590311e+00 -0.228919 -0.527106 11 0.504400e+00 -0.297225 -0.684386 12 0.309575e+00 -0.509233 -1.172553 13 0.300258e+00 -0.522506 -1.203114 14 0.284360e+00 -0.546132 -1.257515 15 0.269628e+00 -0.569234 -1.310711 16 0.258135e+00 -0.588154 -1.354274 0.100114e+05 4.000497 9.211484 1 0.854981e+01 0.931957 2.145909 2 0.476086e+01 0.677685 1.560428 3 0.442975e+01 0.646380 1.488344 4 0.242996e+01 0.385599 0.887875 5 0.184716e+01 0.266505 0.613651 6 0.166741e+01 0.222044 0.511274 7 0.154441e+01 0.188762 0.434641 8 0.139174e+01 0.143559 0.330557 9 0.134452e+01 0.128567 0.296036 10 0.127361e+01 0.105035 0.241853 11 0.121022e+01 0.082866 0.190806 12 0.108808e+01 0.036660 0.084414 13 0.108323e+01 0.034720 0.079945 14 0.107520e+01 0.031491 0.072511 15 0.106807e+01 0.028598 0.065850 16 0.106270e+01 0.026411 0.060815 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.115828e+07 6.063815 13.962450 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7703 0.1022 -3.1149 4.1699 -55.7506 -55.1818 -65.4176 -0.8537 -4.9989 1.4651 3.0328 3.6015 -6.6343 -0.8537 -4.9989 1.4651 -12.7865 19.3800 -11.2071 7.7900 38.5695 -18.4467 -11.8497 3.4115 5.1980 3.3836 -2070.0055 -512.9984 -198.4215 47.6775 -42.4009 3.9466 1.6042 -13.4837 -6.4698 -360.1220 -440.4849 -128.6727 2.7332 3.3438 -20.4603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CL152 CPYE 2010-05-16T00:00:00.000 1 NHEt2NH2NHCOOH_C1_4 0 1 H1N1=1.00142474 C1N=1.4456969 H1AC=1.08675059 H1BC=1.09684309 C2N=1.44297885 H2AC=1.08626155 H2BC=1.09729002 C3C=1.52175183 H3AC=1.09031242 H3BC=1.08350144 C4C=1.52155125 H4AC=1.08695291 H4BC=1.07872935 N2C=1.45858265 H2NAN=1.00102803 H2NBN=1.00218261 N3C=1.45267977 H3NAN=0.99618129 C5N=1.34402647 O1C=1.19738908 O2C=1.33690316 H1O=0.95060004 C1NH=109.22582629 H1ACN=108.91533792 H1BCN=112.27134889 C2NH=110.89655424 H2ACN=108.76976818 H2BCN=112.54073852 C3CN=110.70644629 H3ACC=109.13560183 H3BCC=108.65776399 C4CN=111.66426964 H4ACC=109.51793607 H4BCC=110.08804839 N2CC=110.35901222 H2NANC=111.58534149 H2NBNC=111.28691962 N3CC=111.22442754 H3NANC=118.9847878 C5NC=123.00125359 O1CN=126.43925528 O2CN=111.14865599 H1OC=107.70514639 C1NHX=116.50850636 H1ACNH=190.57006853 H1BCNH=72.65385303 H2ACNH=-185.76555064 H2BCNH=-68.22079592 C3CNH=-49.47596568 H3ACCN=188.66429295 H3BCCN=-54.19528606 C4CNH=55.2777502 H4ACCN=-188.24346206 H4BCCN=52.78650905 N2CCN=64.10735578 H2NANCC=195.36423657 H2NBNCC=75.54468234 N3CCN=-66.34957377 H3NANCC=-50.77995383 C5NCC=-215.82602528 O1CNC=-6.81332136 O2CNO=180.48669218 H1OCO=-0.70654834 Version=AM64L-G03RevD.02 State=1-A HF=-510.0098854 RMSD=1.390e-09 RMSF=1.020e-06 ZeroPoint=0.2165143 Thermal=0.2276027 Dipole=-1.3853403,-0.8767334,-0.0602616 DipoleDeriv=-0.7043469,-0.0114406,-0.0773342,-0.0311057,-0.9688421,-0.0182073,-0.0817435,0.0265454,-0.3976768,0.2374872,0.0108369,0.07428,0.0184517,0.2148428,-0.0088997,0.0002846,-0.0231942,0.1063318,0.5000304,0.1577166,-0.0368161,0.1697359,0.5183065,0.121369,0.0042693,0.2166148,0.3161994,0.0217287,-0.0173548,0.0480692,-0.0052538,-0.0147391,0.0180853,0.0072054,-0.0395946,-0.2103008,-0.3059354,-0.0899201,-0.0044992,0.0187638,-0.0873979,-0.0040552,0.0591746,-0.0216232,0.0042254,0.5289122,-0.1479809,-0.03742,-0.1432765,0.5403032,-0.0724541,-0.0109812,-0.1941649,0.2948025,0.0276897,0.0188599,0.0341236,-0.0082854,-0.0082482,-0.0392338,-0.0079515,0.0214445,-0.2008124,-0.2936622,0.0989514,0.0112543,-0.0023546,-0.0959349,-0.0010586,0.0836479,0.0185132,0.0018816,0.2523078,0.0419757,-0.0832172,0.0534999,0.3792347,-0.0489884,-0.0191379,0.0139769,0.6348326,0.0143747,-0.0874937,-0.0455206,-0.0511407,-0.2277512,-0.1220645,-0.0169416,-0.0819085,-0.14036,-0.1535769,0.0301112,0.0325266,-0.0157426,0.053341,0.0001871,0.0030939,0.0239583,-0.0072917,0.1103647,-0.0885377,-0.0658346,0.0082494,0.4020401,0.0600186,0.1502323,0.098687,0.8070771,0.0309451,0.0783944,-0.0557373,0.047531,-0.1717127,0.0987034,-0.0665029,0.0158941,-0.1235298,-0.0229266,0.0049673,0.0361066,0.019988,0.0725091,-0.0011346,-0.0174841,-0.0173182,0.0218505,-0.2728804,-0.0035377,0.0499632,-0.0340398,-0.6292406,-0.0816182,0.0102235,-0.0377528,-0.7572058,0.1601283,0.0698351,0.0123141,0.105358,0.1309568,0.1459288,0.0232839,0.0710617,0.1571617,0.0380698,-0.0577216,0.0317574,-0.0801463,0.2630781,0.0635474,-0.0330243,0.0208614,0.154925,-0.7677068,-0.2890666,-0.3973673,-0.3133844,-0.8582023,-0.3599335,-0.4405006,-0.3171435,-1.1089407,0.1665299,-0.0397806,-0.0066143,0.0035675,0.3671381,0.0112427,-0.0345577,-0.0370544,0.1281375,2.2060903,0.7114516,0.2880931,0.5242916,0.9063851,0.4800411,0.0654507,0.5461043,2.1959019,-1.4892425,-0.3829535,-0.0232323,-0.2879199,-0.6367877,-0.0753218,0.0929597,-0.0728643,-0.8102883,-0.5518577,0.016894,0.1960334,0.0256604,-0.5354762,-0.1874278,0.1987734,-0.2573135,-1.4858419,0.2674765,-0.0242064,0.0190715,-0.0224474,0.3861974,0.021274,0.0302259,0.0262705,0.4189211 Polar=77.6625421,4.7726895,83.8588555,4.1894001,3.963398,82.9424611 PolarDeriv=-2.075125,0.2991703,4.9964631,0.3569219,0.0497964,0.6302435,0.2224001,1.7585107,0.4747771,0.1677412,1.4364272,0.0557373,-0.0707449,0.0536378,1.2338518,0.8562201,-0.2623027,-4.8728208,0.6100871,-0.049658,-0.4214244,0.1849435,0.0748586,-0.1930132,-0.0865765,0.0309556,-0.1523367,0.0651463,1.3690901,0.1944879,0.4814843,0.1514594,2.4619338,0.8403682,0.1244041,5.5544125,9.3587733,1.328641,-3.267434,-0.3345184,-0.0707518,-1.8404563,0.3726416,-1.7146921,-0.7511929,0.2547571,-2.6125294,1.0734521,-2.0014942,0.2176692,-4.264805,-1.1868805,1.2603271,6.6047296,-0.3892755,-0.309194,0.9267886,-1.3932868,0.0607238,1.1420402,0.1504382,0.4363205,-0.565656,-0.0904969,-1.7779708,-0.7054887,-0.1585184,0.0195059,-0.9657624,0.4406683,-0.9865805,-8.9634965,-9.3999313,-1.5730779,-2.0152847,-0.3282075,-0.0814524,-0.4801972,-0.0791757,-1.7928562,-0.571438,0.0767725,0.416889,-0.0413138,1.2255156,0.003012,1.1573511,-1.3869916,-0.4585763,-0.4740571,8.5043678,-2.250631,-3.2326893,-0.8627405,-0.1570798,-1.2301552,-1.1860042,-1.8965016,-0.0375787,-0.6180918,-2.7028621,-0.7478561,-2.4641039,-0.3113459,-3.8636155,-0.6099766,-0.5069686,6.8824912,-0.5335852,0.3196253,0.8224257,-1.3045267,0.0043118,0.7288787,-0.0326994,0.3613502,0.1282106,0.1387606,-1.7415475,0.284761,-0.1464124,-0.0827551,-0.9913198,-0.0888684,0.3531762,-9.3681865,-9.1871685,1.6582344,-2.130266,-0.1137515,-0.0185589,-0.6426113,0.1089986,-1.8374749,0.9082359,-0.098438,0.4665438,0.0218548,1.3954776,-0.0696811,1.2554057,-1.441142,0.4447734,-0.339114,-6.4491351,0.5901236,3.9834723,1.5693288,0.5546421,2.449804,-1.086153,2.7509845,0.7274851,0.1045089,5.7004112,0.1096232,1.4542812,-0.1723418,5.1181878,1.5533501,2.0556979,-2.7507765,-0.6233455,-1.7633198,-2.3736682,-1.2198685,-0.774446,-1.3363608,-0.3418565,-1.3086315,-8.3079209,-0.3232892,-3.5352491,-2.1057885,-0.5077038,-0.3575634,-2.9999879,-0.853639,-2.9973829,-3.1687214,7.9926298,-1.1166339,0.8951014,-1.0393748,-0.0390841,0.686716,0.0905692,1.1825294,-0.1134994,-0.0674305,-0.8976081,0.2283339,-0.7045663,0.1438288,-0.5129332,1.5034313,-0.2165893,-0.2752901,-4.3738126,0.2155833,4.0743676,2.0542147,-0.2620315,1.3115716,0.7682273,3.1819193,0.8948764,-0.768738,4.5684206,-1.2132662,1.5645842,-0.5374439,4.1644009,0.8135879,-2.4969446,-0.9195727,-1.0711098,1.4386476,-2.2535521,-1.5517734,0.5278983,-1.5584434,0.6053025,-1.5500886,6.8763085,0.8736715,-3.2718765,2.8042773,-0.6060565,0.6289727,-2.5463179,-1.0274766,2.8147253,-3.8247515,5.643476,0.52427,0.8712782,-1.0819799,0.1556883,1.3810635,-0.2524549,0.7941894,-0.208652,0.3111008,-0.8547936,0.0974409,-0.8662341,0.0904644,-0.5530981,1.5990575,0.3993938,-0.1266659,3.8718637,2.9654643,-1.9850454,-1.3862464,0.9545225,-1.4848403,2.9827633,-1.5783521,2.181423,0.4472695,-2.5527589,3.0104681,-1.0931535,0.6360647,-2.5249071,-1.2008589,1.0322918,4.4959293,2.0165203,-1.8734345,2.6891748,1.6624907,-1.7825515,2.0247004,-1.371149,1.718346,-2.7743124,-1.1572839,2.8988556,-2.2764064,0.7984146,-1.141431,2.6683522,1.4141328,-2.62526,3.128356,-5.9979612,-1.7561976,-1.1269654,2.1003284,0.9072574,-1.4453379,-1.3889193,-0.7423201,-0.0783486,0.6952808,0.9569983,-0.5290977,0.7958567,0.680332,0.4553071,-1.2437986,-0.5138529,0.9490259,3.060351,0.5833223,-1.1446276,-0.2954224,0.5133297,0.3577622,-0.2264385,-0.9742648,-2.7915158,0.9474191,-0.2832647,-1.081969,-1.982227,0.2368313,-0.9168545,0.0402478,1.2212394,0.4396581,-5.7196292,-0.5098962,-0.9015307,1.1989448,-0.4424647,-2.1269921,-0.1360117,-0.3947981,0.286087,-0.3200294,0.1841122,-0.0828329,1.3208816,-0.0300041,-0.0348397,-1.1552942,-0.0030108,0.9171651,-3.4921006,-1.4342361,-0.9258217,-1.6265805,-1.2217914,-0.2073584,-0.3944905,-1.4139122,0.4696847,-1.0396576,0.4948358,-0.0712214,0.5889351,-0.2510276,1.1776324,-0.514462,-0.7373024,0.4096724,9.7672842,2.5810069,3.0273478,1.7803552,1.6294495,3.8616016,1.1596312,3.2735961,2.4951133,0.4375137,0.0298929,0.6047153,-1.152632,-0.4053083,-0.9759438,1.8691896,0.4325616,-1.8525644,-3.4555666,-0.8169204,-1.3044674,-0.4415236,-1.8757804,-5.3946709,-0.4643302,-0.9895167,-0.1586849,-0.6762523,0.4077075,-1.1682445,0.8970636,-0.1013213,0.6210827,-1.8150114,0.325107,3.3738457,1.9423928,0.9491106,0.7963573,2.072273,1.293514,3.366055,0.5852873,0.7047074,1.0689345,0.6397657,1.3002765,1.5383334,1.2313523,0.5984453,0.8368797,1.5941463,1.3410736,4.1807318 HyperPolar=-72.6061969,3.5336997,-32.518732,3.4036332,27.4755815,21.6377014,-10.720677,33.7473997,19.0536607,-77.0951902 PG=C01 [X(C5H13N3O2)] NImag=0 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 7 H2AC 1 H2ACN 2 H2ACNH 0 7 H2BC 1 H2BCN 2 H2BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C4C 1 C4CN 2 C4CNH 0 13 H4AC 7 H4ACC 1 H4ACCN 0 13 H4BC 7 H4BCC 1 H4BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N3C 7 N3CC 1 N3CCN 0 19 H3NAN 13 H3NANC 7 H3NANCC 0 19 C5N 13 C5NC 7 C5NCC 0 21 O1C 19 O1CN 13 O1CNC 0 21 O2C 19 O2CN 22 O2CNO 0 23 H1O 21 H1OC 22 H1OCO 0 Gaussian 03 16-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RMP2-FC 6-31G(d) FOpt #Nmp2/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2151,-.5958,.2415;-.8583,.309,.0031;-2.619,-.6586,-.0981;-3.0446,-1.5627,.3289;-2.7826,-.7147,-1.1812;-.4114,-1.6382,-.3499;-.7646,-2.5996,.0118;-.5001,-1.6685,-1.4432;-3.3607,.5499,.4543;-4.4327,.4034,.3201;-3.1688,.6177,1.5185;1.0545,-1.5038,.0348;1.6008,-2.3801,-.3045;1.1516,-1.4384,1.1072;-2.8735,1.774,-.1717;-3.1586,2.587,.3381;-3.2245,1.8696,-1.1055;1.6391,-.3011,-.5326;1.5265,-.1227,-1.5062;2.5628,.4361,.1075;2.9367,.2853,1.2349;3.0355,1.4073,-.6804;3.6678,1.9067,-.176; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2NH2NHCOOH_C1_4 #N mp2/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=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=2/1 9/15=2,16=-3/6 10/5=1/2 6/7=2,8=2,9=2,10=2/1 7/12=2/1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2/1 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 8/6=4,10=2/1 9/15=2,16=-3/6 10/5=1/2 7/12=2/1,2,3,16 1/18=40/3(-8) 2/29=3/2 6/7=2,8=2,9=2,10=2/1 99//99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 73 126 Berny optimization. local minimum Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00406 0.00685 0.00742 0.00912 0.01051 0.01351 0.01699 0.02919 0.08271 0.09087 0.14725 0.15831 0.16374 0.16492 0.16946 0.17432 0.17640 0.18413 0.18826 0.18942 0.19177 0.20379 0.20728 0.21257 0.27624 0.28444 0.29784 0.29981 0.30208 0.32864 0.33081 0.34340 0.34658 0.35793 0.36893 0.37168 0.37896 0.38041 0.39456 0.39478 0.40141 0.42046 0.42738 0.44002 0.45237 0.46249 0.47257 0.49313 0.49780 0.50972 0.51393 0.51794 0.52252 0.53504 0.56039 0.56344 0.57035 0.57230 0.57644 0.59794 0.90707 0.96461 1.11302 -2.09509839e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000037 0.001036 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.222052e-07 Optimization completed. -- Stationary point found. 1 2.0986413 0.5546001 0.4823803 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.1748,.6349,.3015;.7892,-.2603,-.0041;2.5877,.6332,-.0421;3.0795,1.4853,.4444;2.7668,.7416,-1.1311;.4367,1.7161,-.3239;.7995,2.6726,.0742;.5764,1.7623,-1.4234;3.2178,-.6655,.4357;4.3102,-.6196,.302;3.0155,-.7706,1.5054;-1.0457,1.5907,-.0092;-1.5905,2.4696,-.3792;-1.1905,1.5228,1.0702;2.5779,-1.7914,-.2579;2.8158,-2.6685,.2011;2.9436,-1.8571,-1.2071;-1.5943,.372,-.5804;-1.5861,.2493,-1.5855;-2.426,-.4427,.1237;-2.7036,-.3589,1.3115;-2.9191,-1.4231,-.6988;-3.4789,-1.971,-.1164; 1.9475328 0.6087725 0.5181952 -20.60535 -20.52146 -15.58438 -15.54217 -15.52972 -11.39550 -11.25834 -11.24842 -11.24598 -11.24147 -1.46982 -1.34991 -1.24413 -1.21017 -1.17111 -1.02001 -0.95181 -0.86187 -0.81621 -0.80967 -0.75367 -0.69033 -0.68446 -0.66256 -0.64831 -0.63679 -0.61254 -0.60522 -0.59764 -0.58937 -0.53628 -0.53288 -0.51332 -0.50040 -0.48948 -0.47612 -0.44421 -0.39830 -0.38929 -0.35596 0.21977 0.23058 0.24108 0.25004 0.26849 0.27844 0.28842 0.29842 0.31829 0.32093 0.33341 0.34126 0.34867 0.35776 0.37869 0.41139 0.42654 0.44516 0.45596 0.46391 0.47680 0.54675 0.61744 0.71172 0.73252 0.75496 0.78229 0.79195 0.79735 0.80691 0.81787 0.83830 0.87031 0.90713 0.93204 0.94040 0.95459 0.98733 1.00259 1.03322 1.05530 1.05725 1.09676 1.10420 1.11236 1.12496 1.14241 1.15521 1.16818 1.17720 1.18969 1.19715 1.20408 1.21585 1.21846 1.22769 1.24299 1.24712 1.25210 1.25721 1.27676 1.29749 1.32320 1.33030 1.36564 1.40361 1.46993 1.55213 1.56755 1.60605 1.62294 1.66263 1.70074 1.71434 1.74031 1.77702 1.81160 1.86505 1.90089 1.96346 1.98452 2.01448 2.03327 2.03594 2.05909 2.11050 2.12293 2.14745 2.16785 2.23535 2.25691 2.26947 2.28322 2.29764 2.33119 2.35117 2.37323 2.38974 2.41219 2.45206 2.46066 2.52517 2.53801 2.58613 2.62473 2.67522 2.69460 2.73010 2.73529 2.80456 2.83473 2.85511 2.86664 2.86884 2.93756 2.96497 3.01618 3.05144 3.07180 3.09592 3.13018 3.19472 3.25977 3.33134 3.49809 3.58518 4.21525 4.28497 4.38850 4.39952 4.66347 4.68156 4.70254 4.80181 4.88373 4.94624 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 N H C O O H -0.717054 0.376576 -0.094846 0.157797 0.119696 -0.116772 0.167094 0.121523 -0.143513 0.141900 0.181437 -0.108077 0.168971 0.232803 -0.859447 0.344925 0.333841 -0.810418 0.394240 0.972503 -0.613503 -0.722963 0.473289 0.00000 -2.6163 0.2950 -3.0268 4.0117 -54.2265 -54.1075 -64.0672 -1.0266 -4.7023 1.4079 3.2406 3.3596 -6.6002 -1.0266 -4.7023 1.4079 -10.3179 21.2873 -10.2079 7.6023 39.8137 -18.0090 -10.3534 3.8039 4.8706 3.4986 -2008.8951 -499.1422 -187.5280 41.2954 -36.5207 2.2291 1.3265 -11.5944 -6.1800 -349.0434 -428.7009 -124.5630 2.3453 4.8140 -19.0022 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0.5868345122e-01 0.3288929508e+00 0.5868345122e-01 -0.1924095750e+00 -0.1093689692e+01 -0.1924095750e+00 0.1202605444e+01 -0.1478508842e+01 -0.51147237154381e+03 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 7 1 6 8 8 1 0.012054462 0.000203897 -0.011980335 -0.001532986 -0.000674073 0.016429851 0.001912767 -0.000585114 0.005165317 0.001175699 -0.000515939 -0.007311763 -0.008002160 -0.001562490 0.000660782 0.002305480 0.000626220 0.005096490 0.000730137 -0.000132574 -0.007637363 -0.008049005 0.001954206 0.000837679 -0.004991936 0.002332297 0.001195282 -0.002123509 -0.005972182 -0.005295568 0.006863868 0.001170184 -0.001019692 -0.006252117 -0.004041780 0.004442515 -0.002362562 0.006215839 -0.004493051 0.008665823 -0.000862800 -0.000309955 0.004963082 0.018400263 -0.002715969 0.008442274 -0.009399454 0.006145793 -0.013280597 -0.004125231 0.000861497 -0.002369444 -0.008894910 -0.011805506 -0.014961944 -0.001042470 0.004222189 -0.012945532 -0.003826491 -0.002143200 0.048917730 0.010813018 -0.015201106 -0.039462101 -0.008434675 0.013867205 0.020302573 0.008354256 0.010988907 0.048917730 0.010645417 0.5976616365e-01 0.3355124297e+00 0.5976616365e-01 -0.1937040500e+00 -0.1101985831e+01 -0.1937040500e+00 0.1206252360e+01 -0.1489393931e+01 -0.51147832653618e+03 0.5999588598e-01 0.3368012549e+00 0.5999588598e-01 -0.1940039306e+00 -0.1103651508e+01 -0.1940039306e+00 0.1206976813e+01 -0.1491659369e+01 -0.51147848465922e+03 12 -509.987347913 0.0000 0.5994683142e-01 0.3365376855e+00 0.5994683142e-01 -0.1939331921e+00 -0.1103296899e+01 -0.1939331921e+00 0.1206826975e+01 -0.1491163283e+01 -0.51147851119640e+03 PT954.600S 2010-05-16T15:17:28.000 -20.61043 -20.52985 -15.59081 -15.54900 -15.53144 -11.40624 -11.26063 -11.24902 -11.24884 -11.24330 -1.45105 -1.33979 -1.24036 -1.20608 -1.16505 -1.01505 -0.94623 -0.85278 -0.80917 -0.80203 -0.73951 -0.68806 -0.67970 -0.65626 -0.64382 -0.62991 -0.60466 -0.59978 -0.59428 -0.58773 -0.52946 -0.52620 -0.51090 -0.49515 -0.48632 -0.47394 -0.44553 -0.40176 -0.39222 -0.35895 0.21734 0.22639 0.23172 0.24214 0.26605 0.27653 0.28588 0.29532 0.31584 0.31996 0.33294 0.33712 0.34602 0.35450 0.37847 0.40685 0.42291 0.43918 0.45229 0.46164 0.46622 0.53424 0.59766 0.71172 0.73492 0.75748 0.78156 0.79084 0.80159 0.80969 0.82415 0.83923 0.87091 0.90689 0.92428 0.93254 0.95050 0.98090 0.99870 1.01853 1.04922 1.05588 1.09087 1.09368 1.10630 1.12033 1.13554 1.14718 1.16329 1.17105 1.18108 1.18422 1.19381 1.20588 1.21342 1.22043 1.23020 1.23507 1.23792 1.24952 1.27087 1.28707 1.32977 1.33484 1.36399 1.40341 1.48460 1.55485 1.57277 1.60270 1.62334 1.65996 1.69497 1.72112 1.73267 1.75464 1.80282 1.87469 1.90095 1.95615 1.99803 2.01241 2.02768 2.03761 2.05780 2.09406 2.11896 2.13763 2.15917 2.22072 2.23566 2.24844 2.27126 2.29547 2.32299 2.34605 2.36066 2.38346 2.39406 2.43401 2.45442 2.50256 2.54088 2.58563 2.60678 2.66418 2.68011 2.71238 2.72232 2.78845 2.80170 2.81707 2.83240 2.83932 2.92178 2.94920 3.00441 3.01042 3.06261 3.07049 3.09171 3.17461 3.25934 3.29960 3.44480 3.53003 4.21021 4.25239 4.39060 4.39425 4.62055 4.67839 4.70266 4.79302 4.87987 4.94460 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 N H C O O H -0.713653 0.384349 -0.097344 0.157828 0.118469 -0.111685 0.164247 0.119562 -0.149349 0.142487 0.182873 -0.121571 0.167993 0.238676 -0.852543 0.342852 0.330456 -0.804920 0.398229 0.989615 -0.623233 -0.736688 0.473351 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3806 -0.2400 -3.1712 3.9726 -54.2643 -53.5838 -64.6575 -2.0626 3.9433 -1.5970 3.2376 3.9180 -7.1556 -2.0626 3.9433 -1.5970 5.3642 -23.9827 -12.6725 -7.3913 -34.5938 -14.5819 9.6064 -2.5278 4.7635 4.6902 -1849.0041 -528.9284 -198.1824 36.7775 17.0914 2.9134 -1.0983 12.9817 6.0959 -333.0831 -395.5949 -133.8404 -2.1017 -7.6178 -20.0299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CL152 CPYE 2010-05-16T00:00:00.000 1 NHEt2NH2NHCOOH_C1_4 0 1 H1N1=1.02143083 C1N=1.45408531 H1AC=1.09748492 H1BC=1.10899445 C2N=1.45085424 H2AC=1.0976569 H2BC=1.10934068 C3C=1.52052852 H3AC=1.10151657 H3BC=1.09365868 C4C=1.52060965 H4AC=1.09823683 H4BC=1.09112474 N2C=1.46910221 H2NAN=1.01813059 H2NBN=1.01930517 N3C=1.45349399 H3NAN=1.0125823 C5N=1.36056072 O1C=1.22272018 O2C=1.37144205 H1O=0.97608342 C1NH=107.16476536 H1ACN=109.25549221 H1BCN=112.88255607 C2NH=109.39630711 H2ACN=108.96384842 H2BCN=113.21766535 C3CN=109.22836012 H3ACC=109.70795586 H3BCC=108.22709539 C4CN=110.19886675 H4ACC=110.35700264 H4BCC=109.82844816 N2CC=109.01029461 H2NANC=110.21495165 H2NBNC=109.43900869 N3CC=110.84186145 H3NANC=119.2529767 C5NC=121.96355819 O1CN=126.90771478 O2CN=109.72240578 H1OC=104.45851596 C1NHX=118.48202794 H1ACNH=191.20784672 H1BCNH=72.68590329 H2ACNH=-184.77837514 H2BCNH=-66.6601797 C3CNH=-48.71167105 H3ACCN=187.53731271 H3BCCN=-55.0564427 C4CNH=56.15645394 H4ACCN=-186.70557591 H4BCCN=53.72543859 N2CCN=62.07247698 H2NANCC=193.75532537 H2NBNCC=77.2170383 N3CCN=-63.87031831 H3NANCC=-62.44485933 C5NCC=-224.65201326 O1CNC=-8.17835585 O2CNO=180.90740694 H1OCO=-0.66788166 Version=AM64L-G03RevD.02 State=1-A HF=-509.9873479 MP2=-511.4785112 RMSD=3.717e-09 RMSF=2.805e-05 Thermal=0. Dipole=-1.2485044,-0.7148994,0.127775 PG=C01 [X(C5H13N3O2)] 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 7 H2AC 1 H2ACN 2 H2ACNH 0 7 H2BC 1 H2BCN 2 H2BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C4C 1 C4CN 2 C4CNH 0 13 H4AC 7 H4ACC 1 H4ACCN 0 13 H4BC 7 H4BCC 1 H4BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N3C 7 N3CC 1 N3CCN 0 19 H3NAN 13 H3NANC 7 H3NANCC 0 19 C5N 13 C5NC 7 C5NCC 0 21 O1C 19 O1CN 13 O1CNC 0 21 O2C 19 O2CN 22 O2CNO 0 23 H1O 21 H1OC 22 H1OCO 0 Gaussian 03 63 C1[X(C5H13N3O2)] RMP2-FC 6-31G(d) Freq #NGeom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.0214;-.6625,-1.2212,-.4291;-.5074,-1.3575,-1.507;-1.7592,-1.197,-.2659;-.6526,1.2029,-.4818;-.5732,1.2379,-1.5761;-1.7361,1.237,-.2461;-.0758,-2.4019,.3282;-.4737,-3.3426,-.0843;1.0073,-2.4015,.1766;.0272,2.4354,.0935;-.3857,3.3463,-.3604;1.0975,2.3992,-.1153;-.3312,-2.2241,1.764;.2388,-2.871,2.3055;-1.3019,-2.4593,1.9675;-.1139,2.4763,1.5395;-1.0395,2.5436,1.9447;.93,2.782,2.3567;2.1014,2.9159,2.0327;.4857,2.9071,3.6481;1.2908,3.0992,4.1654; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=3,8=1,10=2,19=11,30=-1/1 9/15=3,16=-3/6 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10 10/6=2,21=1/2 8/6=4,8=1,10=2,19=11,30=-1/11,4 10/5=1,20=4/2 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12 6/7=2,8=2,9=2,10=2/1 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16 1/10=4,30=1,46=1/3 99//99 NHEt2NH2NHCOOH_C1_4 Z-Matrix taken from the checkpoint file: NHEt2NH2NHCOOH_C1_4.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,7,H2AC,1,H2ACN,2,H2ACNH,0 H,7,H2BC,1,H2BCN,2,H2BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 C,7,C4C,1,C4CN,2,C4CNH,0 H,13,H4AC,7,H4ACC,1,H4ACCN,0 H,13,H4BC,7,H4BCC,1,H4BCCN,0 N,10,N2C,4,N2CC,1,N2CCN,0 H,16,H2NAN,10,H2NANC,4,H2NANCC,0 H,16,H2NBN,10,H2NBNC,4,H2NBNCC,0 N,13,N3C,7,N3CC,1,N3CCN,0 H,19,H3NAN,13,H3NANC,7,H3NANCC,0 C,19,C5N,13,C5NC,7,C5NCC,0 O,21,O1C,19,O1CN,13,O1CNC,0 O,21,O2C,19,O2CN,22,O2CNO,0 H,23,H1O,21,H1OC,22,H1OCO,0 Variables: H1N1=1.02143083 C1N=1.45408531 H1AC=1.09748492 H1BC=1.10899445 C2N=1.45085424 H2AC=1.0976569 H2BC=1.10934068 C3C=1.52052852 H3AC=1.10151657 H3BC=1.09365868 C4C=1.52060965 H4AC=1.09823683 H4BC=1.09112474 N2C=1.46910221 H2NAN=1.01813059 H2NBN=1.01930517 N3C=1.45349399 H3NAN=1.0125823 C5N=1.36056072 O1C=1.22272018 O2C=1.37144205 H1O=0.97608342 C1NH=107.16476536 H1ACN=109.25549221 H1BCN=112.88255607 C2NH=109.39630711 H2ACN=108.96384842 H2BCN=113.21766535 C3CN=109.22836012 H3ACC=109.70795586 H3BCC=108.22709539 C4CN=110.19886675 H4ACC=110.35700264 H4BCC=109.82844816 N2CC=109.01029461 H2NANC=110.21495165 H2NBNC=109.43900869 N3CC=110.84186145 H3NANC=119.2529767 C5NC=121.96355819 O1CN=126.90771478 O2CN=109.72240578 H1OC=104.45851596 C1NHX=118.48202794 H1ACNH=191.20784672 H1BCNH=72.68590329 H2ACNH=-184.77837514 H2BCNH=-66.6601797 C3CNH=-48.71167105 H3ACCN=187.53731271 H3BCCN=-55.0564427 C4CNH=56.15645394 H4ACCN=-186.70557591 H4BCCN=53.72543859 N2CCN=62.07247698 H2NANCC=193.75532537 H2NBNCC=77.2170383 N3CCN=-63.87031831 H3NANCC=-62.44485933 C5NCC=-224.65201326 O1CNC=-8.17835585 O2CNO=180.90740694 H1OCO=-0.66788166 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00719 0.00732 0.00788 0.01014 0.01370 0.01891 0.02711 0.07261 0.09096 0.13366 0.14298 0.14793 0.14879 0.15235 0.15787 0.16279 0.16570 0.16880 0.16943 0.17759 0.18254 0.18472 0.19373 0.24235 0.25874 0.27375 0.27655 0.27869 0.30297 0.30569 0.31894 0.32180 0.33453 0.34222 0.34410 0.35259 0.35425 0.36430 0.36599 0.37190 0.39091 0.39607 0.40679 0.40927 0.41880 0.42292 0.44530 0.44912 0.45277 0.46521 0.46881 0.47226 0.48046 0.50590 0.50879 0.51067 0.51525 0.52407 0.53922 0.84255 0.88139 0.96185 Angle between quadratic step and forces= 68.07 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000037 0.001104 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.341844e-07 Optimization completed. -- Stationary point found. 1 0.000000 1.021431 0.000000 1.454085 2.008566 0.000000 2.090787 2.914329 1.097485 0.000000 2.144367 2.486916 1.108994 1.770068 0.000000 1.450854 2.032882 2.424634 2.761828 2.651543 0.000000 2.084440 2.933916 2.714835 2.597157 3.008637 1.097657 0.000000 2.145838 2.480051 2.688566 3.135428 2.434182 1.109341 1.766649 0.000000 2.425422 2.501090 1.520529 2.155257 2.153698 3.739437 4.137855 4.040756 0.000000 3.377029 3.552449 2.157540 2.442467 2.507773 4.566313 4.818283 4.753114 1.101517 0.000000 2.610151 2.737768 2.132693 2.493743 3.049560 4.022457 4.337608 4.576346 1.093659 1.773969 0.000000 2.437362 2.606354 3.757582 4.151350 4.063849 1.520610 2.140540 2.158855 4.844117 5.802389 4.935894 0.000000 3.387669 3.640851 4.576360 4.843085 4.747339 2.163389 2.440996 2.507173 5.797591 6.695148 5.938482 1.098237 0.000000 2.640811 2.872773 4.037715 4.315702 4.595226 2.151373 2.504729 3.065469 4.962251 5.952929 4.810370 1.091125 1.776778 0.000000 2.858009 2.368106 2.434244 3.388443 2.685952 4.109922 4.816650 4.241844 1.469102 2.165060 2.083941 4.962917 5.962014 5.191175 0.000000 3.689870 3.154154 3.318515 4.169240 3.661412 5.016022 5.710421 5.223620 2.056340 2.537918 2.311512 5.752933 6.793524 5.862854 1.018131 0.000000 3.407986 2.939095 2.772328 3.730634 2.605851 4.453367 5.172731 4.330228 2.047917 2.382511 2.922870 5.407104 6.321666 5.805209 1.019305 1.630188 0.000000 2.918060 2.532457 4.224649 4.912656 4.411288 2.449006 3.383997 2.712135 5.026468 6.051890 5.187200 1.453494 2.107227 2.052354 4.710782 5.413398 5.094538 0.000000 3.366351 2.898781 4.466618 5.236042 4.404195 2.799144 3.783898 2.644245 5.291487 6.251750 5.636418 2.139250 2.526849 2.971751 4.823463 5.575188 5.009843 1.012582 0.000000 3.762775 3.222937 5.130535 5.842092 5.471957 3.613271 4.484502 4.033588 5.656779 6.740860 5.623778 2.461207 3.071184 2.507129 5.196464 5.695353 5.709988 1.360561 2.026229 0.000000 4.129174 3.733745 5.551135 6.131665 6.091267 4.103890 4.795049 4.768434 5.993687 7.090904 5.737265 2.879916 3.478181 2.426705 5.692941 6.085403 6.362333 2.311759 3.164105 1.222720 0.000000 4.689986 3.947993 5.914814 6.763773 6.099394 4.610498 5.585668 4.784399 6.286696 7.342341 6.364299 3.615007 4.125562 3.846568 5.526919 5.937219 5.900679 2.234132 2.315166 1.371442 2.284798 0.000000 5.349948 4.599562 6.602358 7.434539 6.884511 5.382355 6.316914 5.664916 6.845009 7.916471 6.800620 4.314839 4.832606 4.341890 6.061035 6.341172 6.515388 3.042452 3.266588 1.871377 2.288874 0.976083 0.000000 C5H13N3O2 C1 1 C1 1 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.1748,.6349,.3015;.7892,-.2603,-.0041;2.5877,.6332,-.0421;3.0795,1.4853,.4444;2.7668,.7416,-1.1311;.4367,1.7161,-.3239;.7995,2.6726,.0742;.5764,1.7623,-1.4234;3.2178,-.6655,.4357;4.3102,-.6196,.302;3.0155,-.7706,1.5054;-1.0457,1.5907,-.0092;-1.5905,2.4696,-.3792;-1.1905,1.5228,1.0702;2.5779,-1.7914,-.2579;2.8158,-2.6685,.2011;2.9436,-1.8571,-1.2071;-1.5943,.372,-.5804;-1.5861,.2493,-1.5855;-2.426,-.4427,.1237;-2.7036,-.3589,1.3115;-2.9191,-1.4231,-.6988;-3.4789,-1.971,-.1164; 1.9475328 0.6087725 0.5181952 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 1 -509.987347913 0.0000 0.5994683149e-01 0.3365376857e+00 0.5994683149e-01 -0.1939331922e+00 -0.1103296899e+01 -0.1939331922e+00 0.1206826975e+01 -0.1491163284e+01 -0.51147851119689e+03 0.5994683149e-01 0.3365376857e+00 0.5994683149e-01 -0.1939331922e+00 -0.1103296899e+01 -0.1939331922e+00 0.1706711076e+01 -0.1491163284e+01 -0.51147851119689e+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT8697.400S 2010-05-16T18:03:32.000 -20.61043 -20.52985 -15.59081 -15.54900 -15.53144 -11.40624 -11.26063 -11.24902 -11.24884 -11.24330 -1.45105 -1.33979 -1.24036 -1.20608 -1.16505 -1.01505 -0.94623 -0.85278 -0.80917 -0.80203 -0.73951 -0.68806 -0.67970 -0.65626 -0.64382 -0.62991 -0.60466 -0.59978 -0.59428 -0.58773 -0.52946 -0.52620 -0.51090 -0.49515 -0.48632 -0.47394 -0.44553 -0.40176 -0.39222 -0.35895 0.21734 0.22639 0.23172 0.24214 0.26605 0.27653 0.28588 0.29532 0.31584 0.31996 0.33294 0.33712 0.34602 0.35450 0.37847 0.40685 0.42291 0.43918 0.45229 0.46164 0.46622 0.53424 0.59766 0.71172 0.73492 0.75748 0.78156 0.79084 0.80159 0.80969 0.82415 0.83923 0.87091 0.90689 0.92428 0.93254 0.95050 0.98090 0.99870 1.01853 1.04922 1.05588 1.09087 1.09368 1.10630 1.12033 1.13554 1.14718 1.16329 1.17105 1.18108 1.18422 1.19381 1.20588 1.21342 1.22043 1.23020 1.23507 1.23792 1.24952 1.27087 1.28707 1.32977 1.33484 1.36399 1.40341 1.48460 1.55485 1.57277 1.60270 1.62334 1.65996 1.69497 1.72112 1.73267 1.75464 1.80282 1.87469 1.90095 1.95615 1.99803 2.01241 2.02768 2.03761 2.05780 2.09406 2.11896 2.13763 2.15917 2.22072 2.23566 2.24844 2.27126 2.29547 2.32299 2.34605 2.36066 2.38346 2.39406 2.43401 2.45442 2.50256 2.54088 2.58563 2.60678 2.66418 2.68011 2.71238 2.72232 2.78845 2.80170 2.81707 2.83240 2.83932 2.92178 2.94920 3.00441 3.01042 3.06261 3.07049 3.09171 3.17461 3.25934 3.29960 3.44480 3.53003 4.21021 4.25239 4.39060 4.39425 4.62055 4.67839 4.70266 4.79302 4.87987 4.94460 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 N H C O O H -0.713653 0.384349 -0.097344 0.157828 0.118469 -0.111685 0.164247 0.119562 -0.149349 0.142487 0.182873 -0.121571 0.167993 0.238676 -0.852543 0.342852 0.330456 -0.804920 0.398229 0.989615 -0.623233 -0.736688 0.473351 0.00000 82.474 6.209 79.862 -2.991 -0.879 71.536 60.118 4.742 64.377 -3.119 -0.103 69.374 -3.9653 -2.3284 -0.7560 0.0007 0.0008 0.0008 23.7732 47.0546 51.1652 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7691 47.0536 51.1651 98.8605 161.2235 180.1526 217.1467 260.2924 282.1804 318.4453 353.9169 476.3629 496.0003 532.8528 547.5427 556.0550 656.4409 763.6800 841.2995 874.1288 914.1406 926.9998 964.9117 986.2939 1027.3383 1044.1444 1127.5881 1152.1777 1156.8604 1184.0050 1208.1503 1220.3671 1244.9420 1288.9773 1300.8510 1351.5087 1365.0399 1370.5424 1402.6977 1433.1027 1447.8657 1469.8252 1525.2049 1550.9044 1561.2801 1567.5442 1580.1164 1605.8118 1719.4126 1874.1343 2968.7083 2973.6539 3052.0290 3091.7914 3117.0526 3117.4559 3167.7826 3207.1049 3516.4615 3525.1654 3618.7776 3651.5576 3744.3516 6.4525 4.4048 3.5829 5.0022 2.8023 3.1470 2.4758 1.6571 1.6909 2.8192 2.4300 1.1759 3.7087 2.5739 1.5764 1.4341 4.7599 8.6979 1.7131 1.3985 1.6441 1.5158 2.0889 1.6516 2.7165 1.3721 2.4046 2.0708 2.3500 2.0860 1.4328 2.6642 1.7141 1.3506 1.1958 1.2296 1.4451 1.3051 1.2834 1.4736 1.4295 1.5905 1.2846 1.0875 1.0901 1.1218 1.1158 2.1043 1.0888 8.6861 1.0728 1.0721 1.0706 1.0701 1.0888 1.0896 1.0952 1.0964 1.0505 1.0732 1.0925 1.0775 1.0645 0.0021 0.0057 0.0055 0.0288 0.0429 0.0602 0.0688 0.0661 0.0793 0.1684 0.1793 0.1572 0.5376 0.4306 0.2784 0.2613 1.2085 2.9887 0.7144 0.6296 0.8095 0.7674 1.1459 0.9466 1.6892 0.8814 1.8014 1.6197 1.8530 1.7230 1.2322 2.3377 1.5652 1.3222 1.1922 1.3233 1.5865 1.4444 1.4878 1.7832 1.7655 2.0245 1.7607 1.5411 1.5655 1.6241 1.6414 3.1971 1.8964 17.9753 5.5705 5.5854 5.8754 6.0272 6.2328 6.2392 6.4751 6.6445 7.6536 7.8576 8.4292 8.4650 8.7929 0.3950 3.3794 1.2124 5.8211 5.5571 16.2231 0.4599 28.1997 9.4582 4.6050 0.8572 217.6317 46.1461 6.3598 51.9202 3.8607 10.6799 26.6821 28.5026 97.9506 5.2758 17.4658 37.6316 40.2238 15.3655 16.0249 28.4565 31.5015 77.5772 43.6423 134.1852 12.0744 82.9055 43.7928 42.5369 1.4721 11.3036 10.6399 16.4464 4.1894 6.7930 4.7219 101.6739 14.8237 5.1322 28.2726 15.4833 273.6704 34.4414 379.7314 38.4815 120.1102 72.8881 38.4050 46.0382 37.5388 20.7533 3.0378 0.3390 17.9542 1.4757 43.0577 101.2932 0.10 -0.04 0.01 0.13 -0.06 0.03 0.09 0.04 -0.04 0.05 0.07 -0.07 0.04 0.04 -0.05 0.02 -0.08 0.03 0.00 -0.06 0.00 -0.02 -0.08 0.02 0.18 0.08 -0.06 0.18 0.15 -0.09 0.22 0.07 -0.05 0.04 -0.13 0.08 0.00 -0.14 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.03 -0.58 -0.58 0.57 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 6 8 8 1 298.150 1.00000 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 7 1 6 8 8 1 14.00307 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 14.00307 1.00783 1.00783 14.00307 1.00783 12.00000 15.99491 15.99491 1.00783 147.10078 926.68079 2964.55789 3482.74415 0.99991 -0.01281 0.0034 0.01285 0.99985 -0.0114 -0.00325 0.01144 0.99993 asymmetric 1 0.09347 0.02922 0.02487 1.94753 0.60877 0.51820 538697.6 34.20 67.70 73.62 142.24 231.96 259.20 312.43 374.50 405.99 458.17 509.21 685.38 713.63 766.66 787.79 800.04 944.47 1098.76 1210.44 1257.67 1315.24 1333.74 1388.29 1419.06 1478.11 1502.29 1622.35 1657.72 1664.46 1703.52 1738.26 1755.83 1791.19 1854.55 1871.63 1944.52 1963.99 1971.90 2018.17 2061.91 2083.15 2114.75 2194.43 2231.40 2246.33 2255.34 2273.43 2310.40 2473.85 2696.46 4271.30 4278.42 4391.18 4448.39 4484.74 4485.32 4557.73 4614.30 5059.40 5071.92 5206.61 5253.77 5387.28 0.205179 0.216600 0.217544 0.165927 -511.273332 -511.261911 -511.260967 -511.312584 135.918 40.237 108.637 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 30.638 134.141 34.275 37.131 1 0.593 1.985 6.291 2 0.595 1.979 4.938 3 0.595 1.977 4.772 4 0.604 1.950 3.477 5 0.622 1.890 2.535 6 0.629 1.867 2.327 7 0.646 1.815 1.983 8 0.668 1.745 1.660 9 0.681 1.707 1.520 10 0.705 1.638 1.318 11 0.730 1.567 1.149 12 0.833 1.302 0.720 13 0.852 1.259 0.668 14 0.888 1.177 0.581 15 0.903 1.145 0.549 16 0.912 1.126 0.532 0.477530e-76 -76.321000 -175.735596 0.113402e+19 18.054622 41.572302 0.614993e-90 -90.211130 -207.718802 1 0.871346e+01 0.940191 2.164869 2 0.439457e+01 0.642917 1.480371 3 0.403985e+01 0.606366 1.396209 4 0.207639e+01 0.317308 0.730630 5 0.125347e+01 0.098115 0.225918 6 0.111483e+01 0.047210 0.108705 7 0.912005e+00 -0.040003 -0.092110 8 0.746098e+00 -0.127204 -0.292898 9 0.680558e+00 -0.167135 -0.384843 10 0.590861e+00 -0.228515 -0.526175 11 0.519977e+00 -0.284016 -0.653970 12 0.352184e+00 -0.453230 -1.043601 13 0.332531e+00 -0.478167 -1.101021 14 0.299339e+00 -0.523837 -1.206178 15 0.287288e+00 -0.541682 -1.247270 16 0.280582e+00 -0.551940 -1.270889 0.146047e+05 4.164492 9.589096 1 0.922779e+01 0.965098 2.222220 2 0.492293e+01 0.692223 1.593903 3 0.457068e+01 0.659981 1.519662 4 0.263574e+01 0.420903 0.969164 5 0.184952e+01 0.267058 0.614924 6 0.172182e+01 0.235989 0.543384 7 0.154007e+01 0.187542 0.431830 8 0.139814e+01 0.145552 0.335146 9 0.134449e+01 0.128557 0.296013 10 0.127403e+01 0.105178 0.242182 11 0.122137e+01 0.086848 0.199974 12 0.111158e+01 0.045942 0.105785 13 0.110048e+01 0.041582 0.095747 14 0.108276e+01 0.034530 0.079509 15 0.107666e+01 0.032078 0.073862 16 0.107335e+01 0.030740 0.070781 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.110727e+07 6.044252 13.917405 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3806 -0.2400 -3.1712 3.9726 -54.2643 -53.5838 -64.6575 -2.0626 3.9433 -1.5970 3.2376 3.9180 -7.1556 -2.0626 3.9433 -1.5970 5.3642 -23.9827 -12.6725 -7.3913 -34.5938 -14.5819 9.6064 -2.5278 4.7635 4.6902 -1849.0041 -528.9284 -198.1824 36.7775 17.0914 2.9134 -1.0983 12.9817 6.0959 -333.0832 -395.5949 -133.8404 -2.1017 -7.6178 -20.0299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CL152 CPYE 2010-05-16T00:00:00.000 1 NHEt2NH2NHCOOH_C1_4 0 1 H1N1=1.02143083 C1N=1.45408531 H1AC=1.09748492 H1BC=1.10899445 C2N=1.45085424 H2AC=1.0976569 H2BC=1.10934068 C3C=1.52052852 H3AC=1.10151657 H3BC=1.09365868 C4C=1.52060965 H4AC=1.09823683 H4BC=1.09112474 N2C=1.46910221 H2NAN=1.01813059 H2NBN=1.01930517 N3C=1.45349399 H3NAN=1.0125823 C5N=1.36056072 O1C=1.22272018 O2C=1.37144205 H1O=0.97608342 C1NH=107.16476536 H1ACN=109.25549221 H1BCN=112.88255607 C2NH=109.39630711 H2ACN=108.96384842 H2BCN=113.21766535 C3CN=109.22836012 H3ACC=109.70795586 H3BCC=108.22709539 C4CN=110.19886675 H4ACC=110.35700264 H4BCC=109.82844816 N2CC=109.01029461 H2NANC=110.21495165 H2NBNC=109.43900869 N3CC=110.84186145 H3NANC=119.2529767 C5NC=121.96355819 O1CN=126.90771478 O2CN=109.72240578 H1OC=104.45851596 C1NHX=118.48202794 H1ACNH=191.20784672 H1BCNH=72.68590329 H2ACNH=-184.77837514 H2BCNH=-66.6601797 C3CNH=-48.71167105 H3ACCN=187.53731271 H3BCCN=-55.0564427 C4CNH=56.15645394 H4ACCN=-186.70557591 H4BCCN=53.72543859 N2CCN=62.07247698 H2NANCC=193.75532537 H2NBNCC=77.2170383 N3CCN=-63.87031831 H3NANCC=-62.44485933 C5NCC=-224.65201326 O1CNC=-8.17835585 O2CNO=180.90740694 H1OCO=-0.66788166 Version=AM64L-G03RevD.02 State=1-A HF=-509.9873479 MP2=-511.4785112 RMSD=5.808e-10 RMSF=2.805e-05 ZeroPoint=0.2051791 Thermal=0.2165998 Dipole=-1.2485044,-0.7148995,0.127775 DipoleDeriv=-0.6351382,-0.0158196,-0.0892603,-0.038618,-0.8629458,-0.0169742,-0.0727433,0.0386267,-0.3537841,0.2177889,0.019344,0.0751409,0.0331382,0.2600187,-0.0108274,0.0066523,-0.0387714,0.1136068,0.4179238,0.1483696,-0.0291744,0.1501423,0.4349583,0.1202367,-0.0104396,0.2149472,0.2434521,0.0258582,-0.0228009,0.0313236,0.0000858,-0.0062713,0.0035898,0.0068702,-0.045718,-0.1665888,-0.2561318,-0.0873172,0.0038034,0.0163384,-0.0921626,-0.004826,0.0540555,-0.023612,0.0004399,0.4450081,-0.1430631,-0.0283388,-0.124873,0.4569378,-0.0627666,-0.0337105,-0.2019957,0.2229543,0.0292442,0.0226671,0.0145909,-0.0171738,0.002448,-0.032149,-0.0103891,0.0282833,-0.1664929,-0.2436279,0.0970998,0.0166304,-0.0024635,-0.1032355,-0.0032559,0.0776623,0.0222016,-0.0024602,0.1742633,0.016754,-0.0608434,0.0572352,0.2934983,-0.0404959,0.0061739,0.0390158,0.5094428,0.0154273,-0.0835786,-0.03685,-0.0504119,-0.2034207,-0.0977966,-0.0158576,-0.0641003,-0.1102945,-0.1101946,0.0252307,0.0263783,-0.0138784,0.0717599,-0.0101757,0.0027562,0.018295,0.0020874,0.0369351,-0.0359217,-0.0236849,0.0165917,0.3352201,0.0658386,0.218706,0.0780191,0.682446,0.0372434,0.0730979,-0.0551672,0.0472987,-0.1428546,0.0759983,-0.0802231,-0.0000589,-0.1055252,0.0070868,0.0036457,0.0398413,0.0230987,0.090306,0.0061805,-0.020154,-0.0111289,0.0606407,-0.2213613,0.0132182,0.0124792,-0.0394346,-0.5356847,-0.1176829,-0.0010382,-0.0417018,-0.6387132,0.1585547,0.049504,0.0251271,0.1103933,0.1006783,0.1615748,0.0082171,0.0572904,0.1407926,0.0252892,-0.0431256,0.0362588,-0.082188,0.2334088,0.0684546,-0.0246229,0.00307,0.1466186,-0.7795317,-0.2856759,-0.4652928,-0.288255,-0.6978668,-0.2741795,-0.4479091,-0.2072796,-0.9569702,0.1733839,-0.0120806,-0.0005002,0.0380068,0.3625081,0.028065,-0.0407683,-0.0206508,0.1221909,1.8061523,0.4566221,0.363982,0.2826248,0.511119,0.30192,0.2295693,0.4369818,1.9762336,-1.0952173,-0.199295,-0.0489531,-0.1166994,-0.4223088,-0.04625,0.0207964,-0.0730377,-0.6900345,-0.4384816,0.0211161,0.1923448,0.0118125,-0.4493742,-0.1273824,0.0982783,-0.2297481,-1.4278878,0.2095252,-0.0179909,0.0001645,-0.0127706,0.3632637,0.0129036,0.0281181,0.0210721,0.3978456 Polar=74.9364416,4.1998826,76.4755099,5.9331613,3.5016667,82.4600081 PG=C01 [X(C5H13N3O2)] NImag=0 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 7 H2AC 1 H2ACN 2 H2ACNH 0 7 H2BC 1 H2BCN 2 H2BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C4C 1 C4CN 2 C4CNH 0 13 H4AC 7 H4ACC 1 H4ACCN 0 13 H4BC 7 H4BCC 1 H4BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N3C 7 N3CC 1 N3CCN 0 19 H3NAN 13 H3NANC 7 H3NANCC 0 19 C5N 13 C5NC 7 C5NCC 0 21 O1C 19 O1CN 13 O1CNC 0 21 O2C 19 O2CN 22 O2CNO 0 23 H1O 21 H1OC 22 H1OCO 0 Gaussian 03 16-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RMP2-FC 6-31+G(d) FOpt #Nmp2/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.1748,.6349,.3015;.7892,-.2603,-.0041;2.5877,.6332,-.0421;3.0795,1.4853,.4444;2.7668,.7416,-1.1311;.4367,1.7161,-.3239;.7995,2.6726,.0742;.5764,1.7623,-1.4234;3.2178,-.6655,.4357;4.3102,-.6196,.302;3.0155,-.7706,1.5054;-1.0457,1.5907,-.0092;-1.5905,2.4696,-.3792;-1.1905,1.5228,1.0702;2.5779,-1.7914,-.2579;2.8158,-2.6685,.2011;2.9436,-1.8571,-1.2071;-1.5943,.372,-.5804;-1.5861,.2493,-1.5855;-2.426,-.4427,.1237;-2.7036,-.3589,1.3115;-2.9191,-1.4231,-.6988;-3.4789,-1.971,-.1164; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2NH2NHCOOH_C1_4 #N mp2/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=2/1 9/15=2,16=-3/6 10/5=1/2 6/7=2,8=2,9=2,10=2/1 7/12=2/1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2/1 99//99 2/29=3/2 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 8/6=4,10=2/1 9/15=2,16=-3/6 10/5=1/2 7/12=2/1,2,3,16 1/18=40/3(-8) 2/29=3/2 6/7=2,8=2,9=2,10=2/1 99//99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 73 126 Berny optimization. local minimum Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00706 0.00741 0.00746 0.01013 0.01370 0.01890 0.02711 0.07263 0.09024 0.13366 0.14307 0.14791 0.14862 0.15234 0.15787 0.16281 0.16560 0.16871 0.16939 0.17763 0.18254 0.18476 0.19372 0.24234 0.25874 0.27372 0.27639 0.27857 0.30297 0.30548 0.31891 0.32174 0.33453 0.34222 0.34411 0.35259 0.35423 0.36428 0.36597 0.37189 0.39087 0.39607 0.40679 0.40920 0.41874 0.42291 0.44528 0.44908 0.45276 0.46512 0.46881 0.47224 0.48047 0.50584 0.50879 0.51067 0.51523 0.52399 0.53913 0.84209 0.88132 0.96184 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.000484 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.880859e-09 Optimization completed. -- Stationary point found. 1 1.9475328 0.6087725 0.5181952 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.1713,.6356,.288;.7756,-.2609,-.0044;2.5842,.6324,-.064;3.0714,1.4971,.4046;2.748,.7192,-1.1579;.4263,1.7261,-.3171;.7988,2.6767,.0862;.555,1.7747,-1.4186;3.2258,-.6536,.4333;4.3156,-.6039,.2851;3.0333,-.7457,1.5066;-1.0524,1.6012,.0146;-1.601,2.4819,-.3457;-1.1891,1.522,1.0952;2.59,-1.7969,-.2389;2.7836,-2.6678,.2526;2.9508,-1.9025,-1.1868;-1.6028,.3872,-.5712;-1.5747,.2659,-1.5782;-2.4241,-.4467,.1182;-2.7101,-.3803,1.3093;-2.8999,-1.4313,-.715;-3.4568,-2.0014,-.148; 1.9332302 0.6089593 0.5171189 -20.62209 -20.54360 -15.59981 -15.55793 -15.54128 -11.41547 -11.26604 -11.25492 -11.25364 -11.24896 -1.46125 -1.35073 -1.24816 -1.21314 -1.17175 -1.02107 -0.95201 -0.85975 -0.81455 -0.80898 -0.74799 -0.69652 -0.68610 -0.66248 -0.65024 -0.63659 -0.61162 -0.60640 -0.60036 -0.59562 -0.53512 -0.53143 -0.51681 -0.50064 -0.49222 -0.48133 -0.45570 -0.40783 -0.39793 -0.36431 0.07217 0.07921 0.08485 0.09108 0.09880 0.10363 0.11230 0.12067 0.12841 0.13578 0.14353 0.14636 0.16345 0.17399 0.18028 0.18828 0.20381 0.21217 0.22026 0.22435 0.23364 0.23610 0.24846 0.26922 0.27528 0.28107 0.29424 0.30358 0.31280 0.32657 0.33441 0.33985 0.34694 0.35485 0.36188 0.37033 0.37144 0.38241 0.38838 0.39588 0.40113 0.40996 0.41681 0.42060 0.42834 0.43012 0.44444 0.44902 0.45620 0.46025 0.46676 0.47830 0.49258 0.50398 0.51303 0.52574 0.53528 0.55623 0.55905 0.56353 0.57515 0.64335 0.72025 0.85960 0.86743 0.90549 0.92094 0.94159 0.95607 0.97217 0.98728 0.98851 1.00314 1.02127 1.04072 1.06363 1.10042 1.14760 1.17830 1.18745 1.20947 1.21733 1.23604 1.23803 1.25383 1.26504 1.27408 1.29057 1.31373 1.31995 1.34426 1.34979 1.35913 1.36591 1.37336 1.38068 1.38856 1.40098 1.42760 1.43778 1.46138 1.46581 1.50888 1.52159 1.58017 1.59585 1.62320 1.63193 1.65306 1.65990 1.69641 1.69887 1.72162 1.75041 1.77107 1.80219 1.83656 1.91282 1.93158 2.00968 2.02292 2.03287 2.06648 2.07639 2.10567 2.11765 2.13106 2.18915 2.20672 2.24542 2.25032 2.26252 2.28914 2.31320 2.35047 2.37410 2.38724 2.40962 2.41716 2.44995 2.47776 2.52583 2.57518 2.61434 2.63954 2.69238 2.71358 2.73620 2.74342 2.79934 2.82589 2.85608 2.86836 2.88105 2.95688 2.97197 3.03754 3.04570 3.09813 3.12727 3.20121 3.22357 3.28678 3.41019 3.50308 3.57958 4.35773 4.51594 4.54992 4.56473 4.77676 4.78355 4.80810 4.91602 4.96958 5.01446 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 N H C O O H -0.541286 0.451623 -0.161735 0.185273 0.155963 -0.138479 0.193116 0.156712 -0.329919 0.172782 0.208288 -0.334420 0.195224 0.266983 -0.952433 0.395025 0.386666 -0.836064 0.467348 0.910466 -0.641372 -0.740964 0.531202 0.00000 2.5265 -0.0511 -3.2602 4.1249 -55.7731 -54.6242 -66.0189 -1.9079 4.2464 -1.6550 3.0323 4.1812 -7.2135 -1.9079 4.2464 -1.6550 7.8153 -22.2103 -13.7957 -7.6410 -33.3453 -14.9194 11.0273 -2.0791 5.0934 4.5077 -1903.5374 -543.0130 -209.3664 41.7521 22.3150 4.7104 -1.3952 14.9141 6.4487 -343.5024 -406.6422 -138.1599 -2.4236 -5.9569 -21.4926 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0.6248792917e-01 0.3462745367e+00 0.6248792917e-01 -0.1978141472e+00 -0.1119755832e+01 -0.1978141472e+00 0.1212951110e+01 -0.1515384127e+01 -0.51151853889786e+03 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 7 1 6 8 8 1 -0.002107097 0.000124003 0.000447936 0.001026812 0.000297134 0.001548537 -0.000120278 -0.002804997 -0.001403596 0.000424718 0.000205097 -0.000170634 -0.000282087 0.000839986 0.000773981 0.000034581 0.002629994 -0.001141954 0.000409363 -0.000096274 -0.000178962 -0.000314969 -0.000865168 0.000812594 0.001419601 0.000500173 -0.003010532 -0.000456734 0.000286655 0.000492353 0.000722906 -0.000156328 0.000147490 0.000592828 0.000102306 -0.001974646 -0.000358935 0.000207498 0.000172062 0.000702345 0.000055147 -0.000381619 -0.001071318 -0.002361434 -0.000524302 0.001067350 0.000378344 0.001539701 -0.001255863 0.000798299 0.001318557 0.002019483 -0.000235774 -0.000382189 -0.001578611 0.000040409 0.000841068 -0.007707197 -0.001101132 -0.001830370 0.005687290 0.000561653 -0.001048356 0.000164491 0.000101560 0.001213717 0.000981322 0.000492847 0.002739164 0.007707197 0.001602480 0.6257197998e-01 0.3468115463e+00 0.6257197998e-01 -0.1978602530e+00 -0.1120272325e+01 -0.1978602530e+00 0.1213241734e+01 -0.1515992831e+01 -0.51151879795553e+03 10 -510.002785425 0.0000 0.6257488160e-01 0.3468311901e+00 0.6257488160e-01 -0.1978611764e+00 -0.1120291111e+01 -0.1978611764e+00 0.1213252222e+01 -0.1516013464e+01 -0.51151879888934e+03 PT1923.100S 2010-05-16T18:40:41.000 -20.62178 -20.54262 -15.60105 -15.55705 -15.54127 -11.41597 -11.26760 -11.25597 -11.25432 -11.24937 -1.45820 -1.34779 -1.24802 -1.21126 -1.16968 -1.02140 -0.95228 -0.85980 -0.81447 -0.80903 -0.74827 -0.69460 -0.68541 -0.66171 -0.65007 -0.63585 -0.61135 -0.60633 -0.59954 -0.59431 -0.53543 -0.53294 -0.51632 -0.50156 -0.49287 -0.48158 -0.45434 -0.40656 -0.39637 -0.36275 0.07239 0.07949 0.08460 0.09104 0.09882 0.10359 0.11224 0.12047 0.12844 0.13511 0.14359 0.14668 0.16323 0.17390 0.17964 0.18819 0.20282 0.21230 0.21928 0.22441 0.23326 0.23629 0.24824 0.26923 0.27555 0.28063 0.29428 0.30420 0.31245 0.32679 0.33438 0.33945 0.34604 0.35455 0.36125 0.36914 0.37157 0.38228 0.38901 0.39615 0.40065 0.40998 0.41625 0.41928 0.42878 0.43013 0.44381 0.44888 0.45529 0.45885 0.46595 0.47684 0.49182 0.50324 0.51234 0.52554 0.53376 0.55564 0.55784 0.56175 0.57433 0.64402 0.71901 0.85913 0.86785 0.90564 0.92120 0.94126 0.95611 0.97075 0.98504 0.99041 1.00365 1.02003 1.04066 1.06261 1.09991 1.14844 1.17772 1.18726 1.21007 1.21811 1.23702 1.23812 1.25470 1.26541 1.27429 1.29011 1.31364 1.31971 1.34326 1.34837 1.35737 1.36442 1.37107 1.38278 1.38818 1.40026 1.42594 1.43777 1.45960 1.46511 1.51128 1.52481 1.58089 1.59588 1.62400 1.63142 1.65416 1.65837 1.69246 1.69806 1.72192 1.75161 1.76749 1.80439 1.83727 1.90859 1.93182 2.00813 2.02156 2.03297 2.06971 2.07686 2.10264 2.11992 2.13051 2.19050 2.20465 2.24500 2.24906 2.26369 2.29034 2.31334 2.34665 2.37282 2.38357 2.40492 2.41749 2.44425 2.47673 2.52540 2.56850 2.60761 2.63640 2.68847 2.71164 2.73033 2.74439 2.79885 2.82419 2.85141 2.86509 2.88557 2.95199 2.96943 3.03719 3.04190 3.09270 3.12659 3.19996 3.22144 3.28374 3.40427 3.49569 3.57927 4.35660 4.51295 4.54767 4.56492 4.77660 4.78210 4.80593 4.91505 4.96771 5.01265 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 N H C O O H -0.540296 0.450460 -0.155204 0.184151 0.156087 -0.140459 0.193175 0.156875 -0.332929 0.173175 0.207934 -0.328868 0.196088 0.267120 -0.952590 0.394546 0.386203 -0.840305 0.468777 0.913562 -0.645771 -0.743586 0.531857 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5384 -0.0347 -3.2350 4.1122 -56.4716 -54.2800 -66.0569 -1.8444 4.4863 -1.5083 2.4646 4.6561 -7.1207 -1.8444 4.4863 -1.5083 8.0800 -23.0579 -13.4550 -8.2925 -32.4763 -15.4502 11.4709 -2.0082 5.0446 3.8765 -1915.5921 -544.9632 -209.1980 44.8688 25.9876 7.1175 -0.9623 15.1095 6.4009 -344.5346 -407.2965 -138.7095 -0.5480 -4.8072 -22.6334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CL152 CPYE 2010-05-16T00:00:00.000 1 NHEt2NH2NHCOOH_C1_4 0 1 H1N1=1.02270144 C1N=1.45605501 H1AC=1.09759689 H1BC=1.10945316 C2N=1.45270968 H2AC=1.09773471 H2BC=1.1100715 C3C=1.52075105 H3AC=1.10101689 H3BC=1.0943496 C4C=1.52060119 H4AC=1.09836053 H4BC=1.09208213 N2C=1.47076633 H2NAN=1.01850543 H2NBN=1.01971648 N3C=1.45596453 H3NAN=1.01463929 C5N=1.35837274 O1C=1.22676992 O2C=1.37476454 H1O=0.97806015 C1NH=107.72479968 H1ACN=109.01258476 H1BCN=112.42273703 C2NH=109.90814137 H2ACN=108.84395357 H2BCN=112.74966093 C3CN=109.40045487 H3ACC=109.60014016 H3BCC=108.52422273 C4CN=110.25666819 H4ACC=110.38300484 H4BCC=110.09280398 N2CC=108.99782152 H2NANC=111.2265917 H2NBNC=110.63275861 N3CC=110.38497475 H3NANC=119.23970513 C5NC=122.43063477 O1CN=126.90273983 O2CN=109.95947713 H1OC=105.25707116 C1NHX=117.94422508 H1ACNH=190.56059991 H1BCNH=71.98896613 H2ACNH=-185.66563309 H2BCNH=-67.47894264 C3CNH=-49.31663032 H3ACCN=187.2176009 H3BCCN=-54.98542267 C4CNH=55.16546848 H4ACCN=-186.29927436 H4BCCN=53.72152744 N2CCN=62.24245501 H2NANCC=196.94318651 H2NBNCC=78.13624126 N3CCN=-64.03117262 H3NANCC=-60.42429621 C5NCC=-224.70977401 O1CNC=-7.17584977 O2CNO=181.00810749 H1OCO=-0.61680784 Version=AM64L-G03RevD.02 State=1-A HF=-510.0027854 MP2=-511.5187989 RMSD=3.856e-09 RMSF=4.073e-06 Thermal=0. Dipole=-1.3235756,-0.7632502,-0.0540719 PG=C01 [X(C5H13N3O2)] 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 7 H2AC 1 H2ACN 2 H2ACNH 0 7 H2BC 1 H2BCN 2 H2BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C4C 1 C4CN 2 C4CNH 0 13 H4AC 7 H4ACC 1 H4ACCN 0 13 H4BC 7 H4BCC 1 H4BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N3C 7 N3CC 1 N3CCN 0 19 H3NAN 13 H3NANC 7 H3NANCC 0 19 C5N 13 C5NC 7 C5NCC 0 21 O1C 19 O1CN 13 O1CNC 0 21 O2C 19 O2CN 22 O2CNO 0 23 H1O 21 H1OC 22 H1OCO 0 Gaussian 03 63 C1[X(C5H13N3O2)] RMP2-FC 6-31+G(d) Freq #NGeom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/6-31+G(d) Freq 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.0227;-.6499,-1.2252,-.4433;-.496,-1.3409,-1.5239;-1.7457,-1.2096,-.2701;-.6401,1.2066,-.4947;-.5407,1.2382,-1.5874;-1.7272,1.238,-.2722;-.0479,-2.4115,.2936;-.443,-3.3482,-.1293;1.0358,-2.4014,.142;.0323,2.4378,.0922;-.3743,3.3501,-.3645;1.1078,2.4027,-.0943;-.3034,-2.2602,1.7341;.3053,-2.8656,2.2821;-1.2635,-2.5205,1.958;-.1451,2.4723,1.5369;-1.0838,2.5096,1.9203;.8709,2.7682,2.3887;2.054,2.9171,2.1006;.3928,2.8634,3.6742;1.1774,3.0507,4.2273; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/6-31+G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=11,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=3,8=1,10=2,19=11,30=-1/1 9/15=3,16=-3/6 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10 10/6=2,21=1/2 8/6=4,8=1,10=2,19=11,30=-1/11,4 10/5=1,20=4/2 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12 6/7=2,8=2,9=2,10=2/1 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16 1/10=4,30=1,46=1/3 99//99 NHEt2NH2NHCOOH_C1_4 Z-Matrix taken from the checkpoint file: NHEt2NH2NHCOOH_C1_4.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,7,H2AC,1,H2ACN,2,H2ACNH,0 H,7,H2BC,1,H2BCN,2,H2BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 C,7,C4C,1,C4CN,2,C4CNH,0 H,13,H4AC,7,H4ACC,1,H4ACCN,0 H,13,H4BC,7,H4BCC,1,H4BCCN,0 N,10,N2C,4,N2CC,1,N2CCN,0 H,16,H2NAN,10,H2NANC,4,H2NANCC,0 H,16,H2NBN,10,H2NBNC,4,H2NBNCC,0 N,13,N3C,7,N3CC,1,N3CCN,0 H,19,H3NAN,13,H3NANC,7,H3NANCC,0 C,19,C5N,13,C5NC,7,C5NCC,0 O,21,O1C,19,O1CN,13,O1CNC,0 O,21,O2C,19,O2CN,22,O2CNO,0 H,23,H1O,21,H1OC,22,H1OCO,0 Variables: H1N1=1.02270144 C1N=1.45605501 H1AC=1.09759689 H1BC=1.10945316 C2N=1.45270968 H2AC=1.09773471 H2BC=1.1100715 C3C=1.52075105 H3AC=1.10101689 H3BC=1.0943496 C4C=1.52060119 H4AC=1.09836053 H4BC=1.09208213 N2C=1.47076633 H2NAN=1.01850543 H2NBN=1.01971648 N3C=1.45596453 H3NAN=1.01463929 C5N=1.35837274 O1C=1.22676992 O2C=1.37476454 H1O=0.97806015 C1NH=107.72479968 H1ACN=109.01258476 H1BCN=112.42273703 C2NH=109.90814137 H2ACN=108.84395357 H2BCN=112.74966093 C3CN=109.40045487 H3ACC=109.60014016 H3BCC=108.52422273 C4CN=110.25666819 H4ACC=110.38300484 H4BCC=110.09280398 N2CC=108.99782152 H2NANC=111.2265917 H2NBNC=110.63275861 N3CC=110.38497475 H3NANC=119.23970513 C5NC=122.43063477 O1CN=126.90273983 O2CN=109.95947713 H1OC=105.25707116 C1NHX=117.94422508 H1ACNH=190.56059991 H1BCNH=71.98896613 H2ACNH=-185.66563309 H2BCNH=-67.47894264 C3CNH=-49.31663032 H3ACCN=187.2176009 H3BCCN=-54.98542267 C4CNH=55.16546848 H4ACCN=-186.29927436 H4BCCN=53.72152744 N2CCN=62.24245501 H2NANCC=196.94318651 H2NBNCC=78.13624126 N3CCN=-64.03117262 H3NANCC=-60.42429621 C5NCC=-224.70977401 O1CNC=-7.17584977 O2CNO=181.00810749 H1OCO=-0.61680784 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00653 0.00679 0.00715 0.00953 0.01361 0.01812 0.02436 0.07152 0.08485 0.13258 0.14249 0.14603 0.14787 0.15048 0.15574 0.16036 0.16455 0.16476 0.16795 0.17224 0.18137 0.18255 0.19038 0.23165 0.25422 0.26935 0.27163 0.27430 0.29913 0.30123 0.31696 0.31956 0.33378 0.34064 0.34153 0.35088 0.35200 0.36124 0.36223 0.36859 0.38593 0.39109 0.40155 0.40474 0.41070 0.41943 0.44219 0.44653 0.45020 0.46211 0.46642 0.46751 0.47333 0.49863 0.50262 0.50630 0.50887 0.52024 0.52988 0.81446 0.86225 0.94005 Angle between quadratic step and forces= 72.79 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.000522 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.154280e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.022701 0.000000 1.456055 2.018098 0.000000 2.089521 2.920435 1.097597 0.000000 2.140876 2.486297 1.109453 1.775090 0.000000 1.452710 2.041587 2.432425 2.751327 2.666611 0.000000 2.084594 2.939116 2.718373 2.580256 3.029682 1.097735 0.000000 2.142390 2.488462 2.693922 3.119798 2.447640 1.110071 1.771323 0.000000 2.429778 2.519767 1.520751 2.156428 2.155177 3.750058 4.135405 4.056957 0.000000 3.379807 3.568400 2.155985 2.444758 2.508076 4.573676 4.813581 4.764712 1.101017 0.000000 2.619126 2.759593 2.137231 2.499247 3.054026 4.028883 4.327030 4.588133 1.094350 1.776747 0.000000 2.439716 2.609501 3.764267 4.143536 4.073758 1.520601 2.142095 2.160559 4.854100 5.809630 4.942358 0.000000 3.390616 3.645242 4.584309 4.833653 4.762365 2.163803 2.446085 2.509912 5.808259 6.702752 5.943484 1.098361 0.000000 2.647470 2.871931 4.046386 4.316246 4.606691 2.155425 2.510570 3.070034 4.966155 5.956383 4.810447 1.092082 1.779687 0.000000 2.864843 2.388802 2.435581 3.390621 2.683374 4.135124 4.829837 4.276591 1.470766 2.162261 2.085252 4.987857 5.990343 5.203534 0.000000 3.675968 3.144959 3.321302 4.177601 3.669119 5.018672 5.703532 5.243516 2.070077 2.570562 2.308575 5.744156 6.789787 5.834920 1.018505 0.000000 3.432654 2.970543 2.796497 3.755533 2.629686 4.505071 5.217316 4.394856 2.063962 2.390658 2.932469 5.453850 6.375625 5.837214 1.019716 1.638696 0.000000 2.914726 2.529408 4.224701 4.902257 4.402678 2.444260 3.382497 2.701750 5.040551 6.061615 5.205157 1.455965 2.106795 2.058041 4.739235 5.408435 5.133851 0.000000 3.340648 2.877177 4.441096 5.199367 4.366657 2.779636 3.770305 2.614878 5.285460 6.238943 5.636730 2.143017 2.535740 2.978748 4.836736 5.563492 5.033408 1.014639 0.000000 3.758627 3.207377 5.126447 5.836180 5.453248 3.610447 4.488130 4.021385 5.662407 6.743607 5.639122 2.467033 3.077266 2.520990 5.204958 5.663060 5.719361 1.358373 2.026543 0.000000 4.140162 3.726957 5.562509 6.145698 6.089902 4.113296 4.811762 4.769341 6.006431 7.103569 5.758407 2.889734 3.487304 2.444961 5.700474 6.043998 6.371298 2.313301 3.169235 1.226770 0.000000 4.674711 3.922200 5.895562 6.744291 6.059635 4.603366 5.585459 4.765483 6.280692 7.331324 6.372439 3.625124 4.139632 3.863320 5.522627 5.896290 5.888527 2.238320 2.319849 1.374765 2.288763 0.000000 5.344458 4.578485 6.590685 7.427123 6.849854 5.385253 6.328394 5.653996 6.841857 7.908907 6.814346 4.334281 4.856204 4.370551 6.050942 6.288568 6.491965 3.053134 3.275387 1.885270 2.304165 0.978060 0.000000 C5H13N3O2 C1 1 C1 1 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;20;1;15;18;21;22;2;4;5;7;8;10;11;13;14;16;17;19;23/rA:23nN0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.1713,.6356,.288;.7756,-.2609,-.0044;2.5842,.6324,-.064;3.0714,1.4971,.4046;2.748,.7192,-1.1579;.4263,1.7261,-.3171;.7988,2.6767,.0862;.555,1.7747,-1.4186;3.2258,-.6536,.4333;4.3156,-.6039,.2851;3.0333,-.7457,1.5066;-1.0524,1.6012,.0146;-1.601,2.4819,-.3457;-1.1891,1.522,1.0952;2.59,-1.7969,-.2389;2.7836,-2.6678,.2526;2.9508,-1.9025,-1.1868;-1.6028,.3872,-.5712;-1.5747,.2659,-1.5782;-2.4241,-.4467,.1182;-2.7101,-.3803,1.3093;-2.8999,-1.4313,-.715;-3.4568,-2.0014,-.148; 1.9332302 0.6089593 0.5171189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 1 -510.002785425 0.0000 0.6257488150e-01 0.3468311896e+00 0.6257488150e-01 -0.1978611762e+00 -0.1120291110e+01 -0.1978611762e+00 0.1213252221e+01 -0.1516013463e+01 -0.51151879888787e+03 0.6257488150e-01 0.3468311896e+00 0.6257488150e-01 -0.1978611762e+00 -0.1120291110e+01 -0.1978611762e+00 0.1715797746e+01 -0.1516013463e+01 -0.51151879888787e+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT24258.800S 2010-05-17T02:07:23.000 -20.62178 -20.54262 -15.60105 -15.55705 -15.54127 -11.41597 -11.26760 -11.25597 -11.25432 -11.24937 -1.45820 -1.34779 -1.24802 -1.21126 -1.16968 -1.02140 -0.95228 -0.85980 -0.81447 -0.80903 -0.74827 -0.69460 -0.68541 -0.66171 -0.65007 -0.63585 -0.61135 -0.60633 -0.59954 -0.59431 -0.53543 -0.53294 -0.51632 -0.50156 -0.49287 -0.48158 -0.45434 -0.40656 -0.39637 -0.36275 0.07239 0.07949 0.08460 0.09104 0.09882 0.10359 0.11224 0.12047 0.12844 0.13511 0.14359 0.14668 0.16323 0.17390 0.17964 0.18819 0.20282 0.21230 0.21928 0.22441 0.23326 0.23629 0.24824 0.26923 0.27555 0.28063 0.29428 0.30420 0.31245 0.32679 0.33438 0.33945 0.34604 0.35455 0.36125 0.36914 0.37157 0.38228 0.38901 0.39615 0.40065 0.40998 0.41625 0.41928 0.42878 0.43013 0.44381 0.44888 0.45529 0.45885 0.46595 0.47684 0.49182 0.50324 0.51234 0.52554 0.53376 0.55564 0.55784 0.56175 0.57433 0.64402 0.71901 0.85913 0.86785 0.90564 0.92120 0.94126 0.95611 0.97075 0.98504 0.99041 1.00365 1.02003 1.04066 1.06261 1.09991 1.14844 1.17772 1.18726 1.21007 1.21811 1.23702 1.23812 1.25470 1.26541 1.27429 1.29011 1.31364 1.31971 1.34326 1.34837 1.35737 1.36442 1.37107 1.38278 1.38818 1.40026 1.42594 1.43777 1.45960 1.46511 1.51128 1.52481 1.58089 1.59588 1.62400 1.63142 1.65416 1.65837 1.69246 1.69806 1.72192 1.75161 1.76749 1.80439 1.83727 1.90859 1.93182 2.00813 2.02156 2.03297 2.06971 2.07686 2.10264 2.11992 2.13051 2.19050 2.20465 2.24500 2.24906 2.26369 2.29034 2.31334 2.34665 2.37282 2.38357 2.40492 2.41749 2.44425 2.47673 2.52540 2.56850 2.60761 2.63640 2.68847 2.71164 2.73033 2.74439 2.79885 2.82419 2.85141 2.86509 2.88557 2.95199 2.96943 3.03719 3.04190 3.09270 3.12659 3.19996 3.22144 3.28374 3.40427 3.49569 3.57927 4.35660 4.51295 4.54767 4.56492 4.77660 4.78210 4.80593 4.91505 4.96771 5.01265 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 N H C O O H -0.540296 0.450460 -0.155204 0.184151 0.156087 -0.140459 0.193175 0.156875 -0.332929 0.173175 0.207934 -0.328868 0.196088 0.267120 -0.952590 0.394546 0.386203 -0.840305 0.468777 0.913562 -0.645771 -0.743586 0.531857 0.00000 97.772 5.232 91.511 -3.712 -1.960 84.666 68.222 3.723 70.979 -3.198 -0.810 76.616 -0.0011 0.0009 0.0009 0.5442 0.7300 0.8909 22.6916 46.4131 50.2432 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6916 46.4131 50.2432 96.0739 158.5319 179.3288 210.7509 251.6897 274.7556 316.9527 351.6156 462.6556 492.1318 528.8469 535.0867 548.5614 649.8594 759.0625 836.8046 862.5881 907.0678 917.6873 957.2609 975.2108 1021.2409 1030.1964 1118.9620 1139.6364 1146.5501 1174.3156 1201.8824 1213.3620 1235.1353 1277.6963 1291.9488 1340.7236 1345.1978 1356.3693 1393.1436 1422.3481 1435.6815 1456.1907 1520.4837 1540.0311 1547.2802 1549.0377 1559.7588 1593.8150 1713.3082 1827.4890 2956.3626 2963.6067 3052.2556 3087.1489 3111.8886 3113.6575 3158.3033 3194.3141 3514.2161 3517.6400 3622.1998 3630.7095 3716.4584 6.4322 4.1556 3.7088 5.0402 2.7595 3.1419 2.4148 1.3287 2.2461 2.9344 2.4383 1.1448 3.8087 2.4990 1.1920 2.1055 4.9296 9.0397 1.6623 1.4002 1.5989 1.5187 2.0735 1.8295 2.5694 1.3959 2.5467 2.6354 1.8661 2.1079 1.4527 2.6648 1.7304 1.3472 1.1872 1.2500 1.5343 1.2645 1.2880 1.4348 1.4109 1.5966 1.2679 1.0883 1.0873 1.1121 1.1072 2.0437 1.0889 8.4643 1.0725 1.0718 1.0693 1.0689 1.0876 1.0895 1.0960 1.0973 1.0734 1.0508 1.0935 1.0778 1.0649 0.0020 0.0053 0.0055 0.0274 0.0409 0.0595 0.0632 0.0496 0.0999 0.1737 0.1776 0.1444 0.5435 0.4118 0.2011 0.3733 1.2266 3.0687 0.6858 0.6138 0.7751 0.7536 1.1195 1.0251 1.5788 0.8729 1.8787 2.0166 1.4454 1.7126 1.2364 2.3115 1.5554 1.2958 1.1676 1.3239 1.6358 1.3707 1.4728 1.7103 1.7135 1.9948 1.7270 1.5207 1.5337 1.5722 1.5871 3.0588 1.8833 16.6552 5.5230 5.5465 5.8695 6.0020 6.2055 6.2232 6.4412 6.5970 7.8101 7.6605 8.4527 8.3711 8.6662 0.5181 3.3443 1.4707 5.7803 6.0153 14.1255 0.7762 30.3099 1.5515 3.3052 0.8098 243.5135 43.0833 6.0095 22.3355 14.5177 7.4045 17.7638 31.7095 107.9609 6.0659 16.3068 42.7918 35.1536 22.4307 14.7799 54.1364 79.0907 38.7743 37.7162 119.8751 13.6977 74.2802 41.4569 32.7503 7.1235 24.3301 8.6839 9.7016 6.6159 8.0377 3.7341 107.8599 16.4282 6.4698 14.3527 19.8462 271.0633 45.8941 488.1602 82.4332 119.8499 72.0247 37.6701 74.4272 5.8849 19.2967 2.8546 20.5922 0.0536 5.8008 44.3668 109.7540 0.10 -0.04 0.00 0.13 -0.06 0.02 0.09 0.04 -0.04 0.05 0.07 -0.06 0.05 0.04 -0.04 0.02 -0.08 0.02 0.00 -0.06 0.00 -0.02 -0.08 0.02 0.18 0.08 -0.05 0.17 0.15 -0.08 0.22 0.07 -0.05 0.04 -0.13 0.08 0.00 -0.14 0.11 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.03 -0.57 -0.60 0.55 7 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 6 8 8 1 298.150 1.00000 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 7 1 6 8 8 1 14.00307 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 14.00307 1.00783 1.00783 14.00307 1.00783 12.00000 15.99491 15.99491 1.00783 147.10078 933.53663 2963.64855 3489.99275 0.99991 -0.01289 0.00341 0.01293 0.99986 -0.01079 -0.00327 0.01083 0.99994 asymmetric 1 0.09278 0.02923 0.02482 1.93323 0.60896 0.51712 535223.7 32.65 66.78 72.29 138.23 228.09 258.01 303.22 362.12 395.31 456.02 505.90 665.66 708.07 760.89 769.87 789.26 935.00 1092.12 1203.97 1241.07 1305.07 1320.35 1377.28 1403.11 1469.34 1482.22 1609.93 1639.68 1649.63 1689.58 1729.24 1745.76 1777.08 1838.32 1858.82 1929.00 1935.44 1951.51 2004.42 2046.44 2065.62 2095.13 2187.63 2215.76 2226.19 2228.72 2244.14 2293.14 2465.07 2629.35 4253.54 4263.96 4391.51 4441.71 4477.31 4479.85 4544.09 4595.90 5056.17 5061.09 5211.53 5223.77 5347.15 0.203856 0.215386 0.216330 0.164424 -511.314943 -511.303413 -511.302469 -511.354375 135.157 40.600 109.246 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 30.647 133.379 34.638 37.731 1 0.593 1.985 6.384 2 0.595 1.979 4.965 3 0.595 1.978 4.808 4 0.603 1.952 3.532 5 0.621 1.893 2.567 6 0.629 1.868 2.335 7 0.643 1.824 2.037 8 0.664 1.760 1.719 9 0.677 1.720 1.566 10 0.704 1.641 1.326 11 0.728 1.572 1.159 12 0.820 1.333 0.758 13 0.848 1.267 0.678 14 0.884 1.186 0.590 15 0.890 1.172 0.576 16 0.904 1.143 0.547 0.234648e-75 -75.629583 -174.143551 0.137229e+19 18.137446 41.763013 0.300817e-89 -89.521698 -206.131328 1 0.912768e+01 0.960361 2.211312 2 0.445548e+01 0.648894 1.494134 3 0.411435e+01 0.614301 1.414481 4 0.213774e+01 0.329954 0.759747 5 0.127581e+01 0.105786 0.243581 6 0.112027e+01 0.049324 0.113572 7 0.942138e+00 -0.025886 -0.059604 8 0.774823e+00 -0.110797 -0.255120 9 0.701677e+00 -0.153863 -0.354282 10 0.594170e+00 -0.226090 -0.520591 11 0.524168e+00 -0.280529 -0.645942 12 0.366826e+00 -0.435540 -1.002868 13 0.336286e+00 -0.473291 -1.089792 14 0.302735e+00 -0.518937 -1.194896 15 0.297466e+00 -0.526563 -1.212455 16 0.286475e+00 -0.542913 -1.250104 0.175926e+05 4.245331 9.775235 1 0.964137e+01 0.984139 2.266063 2 0.498344e+01 0.697529 1.606121 3 0.464462e+01 0.666950 1.535710 4 0.269543e+01 0.430628 0.991558 5 0.187029e+01 0.271908 0.626092 6 0.172679e+01 0.237239 0.546264 7 0.156659e+01 0.194957 0.448904 8 0.142214e+01 0.152944 0.352166 9 0.136160e+01 0.134049 0.308659 10 0.127655e+01 0.106039 0.244165 11 0.122440e+01 0.087923 0.202449 12 0.112013e+01 0.049268 0.113445 13 0.110257e+01 0.042405 0.097642 14 0.108451e+01 0.035232 0.081126 15 0.108180e+01 0.034145 0.078622 16 0.107625e+01 0.031915 0.073486 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.111234e+07 6.046238 13.921977 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5384 -0.0347 -3.2350 4.1122 -56.4716 -54.2800 -66.0569 -1.8444 4.4863 -1.5083 2.4646 4.6561 -7.1207 -1.8444 4.4863 -1.5083 8.0800 -23.0579 -13.4550 -8.2925 -32.4763 -15.4502 11.4709 -2.0082 5.0446 3.8765 -1915.5921 -544.9632 -209.1980 44.8688 25.9876 7.1175 -0.9623 15.1095 6.4009 -344.5346 -407.2965 -138.7095 -0.5480 -4.8072 -22.6334 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CL152 CPYE 2010-05-17T00:00:00.000 1 NHEt2NH2NHCOOH_C1_4 0 1 H1N1=1.02270144 C1N=1.45605501 H1AC=1.09759689 H1BC=1.10945316 C2N=1.45270968 H2AC=1.09773471 H2BC=1.1100715 C3C=1.52075105 H3AC=1.10101689 H3BC=1.0943496 C4C=1.52060119 H4AC=1.09836053 H4BC=1.09208213 N2C=1.47076633 H2NAN=1.01850543 H2NBN=1.01971648 N3C=1.45596453 H3NAN=1.01463929 C5N=1.35837274 O1C=1.22676992 O2C=1.37476454 H1O=0.97806015 C1NH=107.72479968 H1ACN=109.01258476 H1BCN=112.42273703 C2NH=109.90814137 H2ACN=108.84395357 H2BCN=112.74966093 C3CN=109.40045487 H3ACC=109.60014016 H3BCC=108.52422273 C4CN=110.25666819 H4ACC=110.38300484 H4BCC=110.09280398 N2CC=108.99782152 H2NANC=111.2265917 H2NBNC=110.63275861 N3CC=110.38497475 H3NANC=119.23970513 C5NC=122.43063477 O1CN=126.90273983 O2CN=109.95947713 H1OC=105.25707116 C1NHX=117.94422508 H1ACNH=190.56059991 H1BCNH=71.98896613 H2ACNH=-185.66563309 H2BCNH=-67.47894264 C3CNH=-49.31663032 H3ACCN=187.2176009 H3BCCN=-54.98542267 C4CNH=55.16546848 H4ACCN=-186.29927436 H4BCCN=53.72152744 N2CCN=62.24245501 H2NANCC=196.94318651 H2NBNCC=78.13624126 N3CCN=-64.03117262 H3NANCC=-60.42429621 C5NCC=-224.70977401 O1CNC=-7.17584977 O2CNO=181.00810749 H1OCO=-0.61680784 Version=AM64L-G03RevD.02 State=1-A HF=-510.0027854 MP2=-511.5187989 RMSD=8.734e-10 RMSF=4.074e-06 ZeroPoint=0.2038559 Thermal=0.215386 Dipole=-1.3235755,-0.7632503,-0.054072 DipoleDeriv=-0.6616991,-0.0087229,-0.0719469,-0.033326,-0.8846726,-0.0186261,-0.0845032,0.0440933,-0.3964511,0.2080802,0.0151442,0.0694432,0.0316018,0.2616042,-0.0106789,0.0062729,-0.0363148,0.1206892,0.4475892,0.1649603,-0.0343227,0.1819481,0.4210929,0.1158535,0.0008426,0.2039652,0.2343357,0.0333928,-0.0200904,0.0409497,-0.0019637,0.0006098,0.0115161,-0.0052246,-0.0442378,-0.1629003,-0.2827314,-0.1063292,-0.0051952,0.0236404,-0.0730882,-0.0004387,0.0654498,-0.0194771,0.0169096,0.481512,-0.16337,-0.0319847,-0.1572193,0.4424761,-0.067806,-0.0214618,-0.1877954,0.2158302,0.0366815,0.0220289,0.0296859,-0.0163464,0.0068729,-0.035574,-0.0195963,0.0292663,-0.1608094,-0.2703039,0.116313,0.0075434,-0.0067902,-0.0822119,-0.005124,0.0885175,0.0160719,0.0154634,0.1775394,0.0224579,-0.061671,0.0439018,0.2682563,-0.0442311,-0.0003894,0.0070214,0.5580905,0.032076,-0.0859399,-0.0443773,-0.0455695,-0.1831222,-0.1127827,-0.0161243,-0.0768449,-0.1145334,-0.105699,0.0358878,0.0284025,-0.0215013,0.0745812,-0.005117,0.0035528,0.0206397,0.0053509,0.0379728,-0.0548751,-0.0562583,0.0228596,0.3200025,0.0570318,0.1967916,0.0864442,0.6946172,0.0494071,0.0782758,-0.054846,0.0442223,-0.1328705,0.0869181,-0.0758506,0.0017422,-0.1013235,0.0110736,-0.0023586,0.0392379,0.023806,0.0896182,0.0000924,-0.0215113,-0.0154895,0.05074,-0.2605378,0.0086824,0.0374932,-0.0295648,-0.5941194,-0.0692627,-0.0072566,-0.0379729,-0.6767891,0.1632992,0.0771232,0.0030079,0.095571,0.1391315,0.1327475,0.0191929,0.0709714,0.1385437,0.0484019,-0.068224,0.0398093,-0.070229,0.2595963,0.0523684,-0.0275316,0.0132896,0.1458582,-0.8125492,-0.27886,-0.4696682,-0.2744402,-0.6509571,-0.2814885,-0.4542905,-0.2282678,-0.992223,0.1686924,-0.0110621,0.0012834,0.0239364,0.3629053,0.038133,-0.0491587,-0.0161989,0.1210205,1.9970429,0.5017116,0.3658276,0.3098412,0.4461927,0.307964,0.1198688,0.4247377,2.0611935,-1.252973,-0.2431115,-0.0563059,-0.14717,-0.4225702,-0.0477536,0.0732694,-0.0592685,-0.6844868,-0.4570521,0.0172255,0.2140645,0.015651,-0.4341985,-0.1183582,0.178729,-0.214954,-1.4762916,0.2107845,-0.0168669,0.0098274,-0.012859,0.3648708,0.0146167,0.0304116,0.0185788,0.3871655 Polar=88.4895615,4.6918294,91.8246728,6.5026334,4.1061292,93.6344733 PG=C01 [X(C5H13N3O2)] NImag=0 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 7 H2AC 1 H2ACN 2 H2ACNH 0 7 H2BC 1 H2BCN 2 H2BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 7 C4C 1 C4CN 2 C4CNH 0 13 H4AC 7 H4ACC 1 H4ACCN 0 13 H4BC 7 H4BCC 1 H4BCCN 0 10 N2C 4 N2CC 1 N2CCN 0 16 H2NAN 10 H2NANC 4 H2NANCC 0 16 H2NBN 10 H2NBNC 4 H2NBNCC 0 13 N3C 7 N3CC 1 N3CCN 0 19 H3NAN 13 H3NANC 7 H3NANCC 0 19 C5N 13 C5NC 7 C5NCC 0 21 O1C 19 O1CN 13 O1CNC 0 21 O2C 19 O2CN 22 O2CNO 0 23 H1O 21 H1OC 22 H1OCO 0