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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0203,.6477,-.2506;.0059,-.7869,.1244;-1.1794,1.3421,.3029;-1.079,2.4023,.0692;-1.2407,1.2451,1.3923;1.2706,1.3004,.2378;1.194,2.3637,.0089;1.3863,1.2004,1.3226;-2.4836,.8151,-.3401;-3.2942,1.5132,-.1063;-2.3587,.7964,-1.423;2.5202,.73,-.4731;3.3654,1.4,-.2832;2.3374,.7166,-1.5478;-2.7746,-.5692,.1175;-3.608,-.8981,-.3953;-3.0747,-.5174,1.1046;2.7879,-.6638,-.0303;3.5812,-1.0203,-.5863;3.1415,-.6231,.9394;.3625,-1.2519,1.1894;-.4797,-1.5492,-.9245;-.4504,-2.4774,-.5811; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /globalscratch/cpye/Gau-2624.inp -scrdir=/globalscratch/cpye/ mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NCOOHEt2NH2NH2_C1_1 #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 NCOOHEt2NH2NH2_C1_1 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 73 126 Berny optimization. local minimum Step number 13 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00400 0.00860 0.00894 0.01223 0.01888 0.02159 0.02792 0.06352 0.12790 0.13308 0.14241 0.17887 0.18150 0.19582 0.20727 0.21360 0.21695 0.22334 0.22703 0.24577 0.25105 0.25207 0.27248 0.31021 0.34974 0.35709 0.35945 0.36713 0.37478 0.42145 0.43037 0.44790 0.45599 0.45633 0.45845 0.46187 0.46510 0.46902 0.47372 0.47706 0.48293 0.48512 0.49268 0.49804 0.51783 0.52180 0.53314 0.53522 0.54292 0.56303 0.57839 0.58629 0.58707 0.58917 0.59231 0.61060 0.61105 0.64747 0.84623 0.92592 0.99401 1.12141 1.62002 -2.44075298e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000040 0.001107 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.236122e-07 Optimization completed. -- Stationary point found. 1 2.2287454 0.9211573 0.7586499 -20.27828 -20.22635 -15.32329 -15.31351 -15.31081 -11.16914 -11.07892 -11.07518 -11.07493 -11.07374 -1.34972 -1.24648 -1.15754 -1.12270 -1.10525 -0.94933 -0.89633 -0.79681 -0.77779 -0.68379 -0.63171 -0.61793 -0.60036 -0.58314 -0.56989 -0.55786 -0.54071 -0.52910 -0.50098 -0.48220 -0.47314 -0.46966 -0.45845 -0.43066 -0.42684 -0.34197 -0.33017 -0.32067 -0.30866 -0.28766 0.33647 0.52514 0.56531 0.59158 0.59634 0.62896 0.63435 0.63901 0.65383 0.66536 0.67823 0.70682 0.71062 0.71823 0.73591 0.74039 0.74453 0.74847 0.77930 0.78640 0.79594 0.80082 1.02001 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.280940 0.415193 -0.015464 0.063849 0.050680 -0.015765 0.061765 0.055127 -0.020752 0.044729 0.077095 -0.021999 0.045073 0.072485 -0.382245 0.150317 0.143293 -0.383675 0.147054 0.149871 -0.284564 -0.273866 0.202739 0.00000 -0.2363 1.9043 0.6977 2.0418 -39.9173 -54.2438 -59.2702 0.5251 -1.8194 1.9596 11.2265 -3.1000 -8.1264 0.5251 -1.8194 1.9596 0.4655 -23.4439 1.2731 -2.5901 -7.3742 2.8507 -0.7933 -1.7507 -3.2188 1.8895 -1031.6180 -413.9562 -167.9225 -3.4153 0.0575 8.0819 8.5551 -0.4642 0.9890 -287.8348 -222.7586 -112.3424 1.0712 -0.6331 0.4064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0724 AuxInfo=1/0/N:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0954,.6108,-.244;-.0398,-.8127,.1122;-1.1353,1.3923,.0832;-1.0106,2.3828,-.3571;-1.2511,1.5247,1.1648;1.2905,1.21,.415;1.2021,2.2937,.3423;1.3379,.9484,1.4768;-2.4219,.7477,-.4835;-3.1968,1.5182,-.5464;-2.2253,.3833,-1.4917;2.5972,.7809,-.2944;3.4273,1.3505,.1377;2.5254,1.045,-1.3498;-2.8368,-.4054,.3607;-3.6379,-.8596,-.106;-3.2262,-.0249,1.2388;2.8039,-.6883,-.2027;3.6714,-.9099,-.7172;3.0156,-.9151,.7827;.2431,-1.3199,1.1801;-.5174,-1.5318,-.9731;-.6188,-2.4526,-.6244; 2.2133057 0.9034500 0.7524946 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 : IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 8 8 1 -0.000960996 0.003192702 0.003055911 -0.000723206 -0.002231269 -0.001434151 0.002170163 -0.001520299 -0.000297379 -0.000104332 -0.000063599 -0.000037252 -0.000290598 0.000159891 -0.000221068 -0.001303037 -0.000721280 0.000194398 0.000156689 -0.000133154 0.000062091 0.000392692 0.000110399 -0.000011822 0.000209847 -0.000171919 0.000444736 -0.000137134 -0.000092308 -0.000012176 -0.000144642 0.000130979 0.000166923 -0.000332038 -0.000019016 0.000506138 0.000080120 -0.000074278 -0.000162877 0.000077389 0.000129390 -0.000230359 -0.004536316 -0.004450939 -0.000783845 0.000026681 0.000373297 0.000137895 -0.000448427 -0.001352217 -0.000703154 0.002955381 0.004161817 -0.001249821 -0.000105915 0.000868113 -0.000589324 0.000300357 -0.000977313 0.000389982 -0.000530963 -0.004678315 0.000302131 0.003745229 0.008606466 0.000731003 -0.000496943 -0.001247149 -0.000257979 0.008606466 0.001805736 10 -503.482031397 0.0000 PT500.900S 2010-05-16T21:43:23.000 1-A. -20.28131 -20.22758 -15.32437 -15.31673 -15.31004 -11.17286 -11.08065 -11.07686 -11.07561 -11.07239 -1.35304 -1.24988 -1.15853 -1.12387 -1.10585 -0.94985 -0.89846 -0.79960 -0.77825 -0.68450 -0.63314 -0.61891 -0.60257 -0.58195 -0.57171 -0.56146 -0.54208 -0.52896 -0.50497 -0.48284 -0.47615 -0.46927 -0.45827 -0.43119 -0.43001 -0.33948 -0.33244 -0.32768 -0.31625 -0.28723 0.33435 0.52361 0.56719 0.58598 0.59747 0.62618 0.63293 0.63695 0.65508 0.66392 0.67628 0.70547 0.70819 0.71913 0.73145 0.74086 0.74776 0.75030 0.77638 0.78751 0.79644 0.80383 1.01914 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.283041 0.417528 -0.012317 0.063692 0.050401 -0.016105 0.062349 0.058992 -0.024771 0.046898 0.082564 -0.019036 0.043451 0.070073 -0.385331 0.150048 0.145406 -0.383815 0.147434 0.149665 -0.287772 -0.280465 0.204152 0.00000 42.628 0.477 45.755 2.423 -0.647 39.290 29.147 -0.258 36.066 4.395 -2.664 40.281 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5199 1.9969 0.6465 2.1624 -39.7034 -54.0041 -59.9894 -0.0119 0.2078 2.1550 11.5289 -2.7718 -8.7571 -0.0119 0.2078 2.1550 -2.1440 -23.2262 1.5657 -4.0399 -6.5301 3.2142 -1.0779 -0.2684 -3.6294 -2.0192 -1039.6099 -410.6044 -176.1410 -13.8007 -12.3734 10.5659 8.7842 -5.6459 1.9235 -286.8678 -229.3238 -112.5967 2.2813 3.3197 -1.8076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL006 CPYE 2010-05-16T00:00:00.000 1 NCOOHEt2NH2NH2_C1_1 0 1 C5N1=1.47351938 C1N=1.49414607 H1AC=1.09114197 H1BC=1.09584164 C2N=1.49048139 H2AC=1.08973478 H2BC=1.09452633 C3C=1.54654401 H3AC=1.09463688 H3BC=1.08986602 C4C=1.54755179 H4AC=1.09555513 H4BC=1.09036668 N2C=1.48810936 H2NAN=1.03241474 H2NBN=1.03312143 N3C=1.48642572 H3NAN=1.03264416 H3NBN=1.03307733 O1C=1.2156054 O2C=1.38680068 H1O=0.9897924 C1NH=112.13520381 H1ACN=106.99632217 H1BCN=111.48886872 C2NH=110.79657003 H2ACN=107.77701118 H2BCN=111.56559868 C3CN=112.7645908 H3ACC=108.45638781 H3BCC=109.16418263 C4CN=111.27993009 H4ACC=108.35000853 H4BCC=108.71665191 N2CC=110.30764851 H2NANC=107.50642642 H2NBNC=107.57053507 N3CC=111.29817101 H3NANC=107.35269948 H3NBNC=107.71899182 O1CN=126.4465737 O2CN=110.08118224 H1OC=104.00446765 C1NHX=117.88402997 H1ACNH=189.04842429 H1BCNH=71.77348521 H2ACNH=-165.26728165 H2BCNH=-47.0981674 C3CNH=-51.11679395 H3ACCN=201.05793876 H3BCCN=-41.43124983 C4CNH=76.15545917 H4ACCN=-187.59725903 H4BCCN=55.50384387 N2CCN=77.60190899 H2NANCC=185.62784058 H2NBNCC=73.34683895 N3CCN=-63.27787392 H3NANCC=-181.71075608 H3NBNCC=-69.29160075 O1CNX=152.59391243 O2CNO=181.46985983 H1OCO=4.34366018 Version=AM64L-G03RevD.02 State=1-A HF=-503.4820314 RMSD=7.517e-09 RMSF=1.780e-05 Thermal=0. Dipole=-0.4645531,-0.2175888,-0.6786824 PG=C01 [X(C5H13N3O2)] 1 C5N1 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 H3NBN 13 H3NBNC 7 H3NBNCC 0 2 O1C 1 O1CN 3 O1CNX 0 2 O2C 1 O2CN 22 O2CNO 0 23 H1O 2 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.4735;-.6473,-1.2233,-.563;-.4588,-1.218,-1.6377;-1.7335,-1.2053,-.4188;-.6517,1.2316,-.5292;-.8637,1.0681,-1.5855;-1.6017,1.4328,-.0243;-.0831,-2.5306,.0407;-.3021,-3.353,-.6477;.9997,-2.4449,.1311;.2831,2.4588,-.406;-.1835,3.3015,-.9281;1.2237,2.2342,-.9097;-.6513,-2.7606,1.3967;-.1772,-3.5861,1.7962;-1.6343,-3.055,1.2771;.5868,2.7655,1.0163;1.2334,3.5706,1.0265;-.2803,3.1172,1.4542;-.8681,.4501,2.1957;1.1713,-.5697,1.9497;1.056,-.5681,2.9327; 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 NCOOHEt2NH2NH2_C1_1 Z-Matrix taken from the checkpoint file: NCOOHEt2NH2NH2_C1_1.chk Charge = 0 Multiplicity = 1 N C,1,C5N1 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 H,19,H3NBN,13,H3NBNC,7,H3NBNCC,0 O,2,O1C,1,O1CN,3,O1CNX,0 O,2,O2C,1,O2CN,22,O2CNO,0 H,23,H1O,2,H1OC,22,H1OCO,0 Variables: C5N1=1.47351938 C1N=1.49414607 H1AC=1.09114197 H1BC=1.09584164 C2N=1.49048139 H2AC=1.08973478 H2BC=1.09452633 C3C=1.54654401 H3AC=1.09463688 H3BC=1.08986602 C4C=1.54755179 H4AC=1.09555513 H4BC=1.09036668 N2C=1.48810936 H2NAN=1.03241474 H2NBN=1.03312143 N3C=1.48642572 H3NAN=1.03264416 H3NBN=1.03307733 O1C=1.2156054 O2C=1.38680068 H1O=0.9897924 C1NH=112.13520381 H1ACN=106.99632217 H1BCN=111.48886872 C2NH=110.79657003 H2ACN=107.77701118 H2BCN=111.56559868 C3CN=112.7645908 H3ACC=108.45638781 H3BCC=109.16418263 C4CN=111.27993009 H4ACC=108.35000853 H4BCC=108.71665191 N2CC=110.30764851 H2NANC=107.50642642 H2NBNC=107.57053507 N3CC=111.29817101 H3NANC=107.35269948 H3NBNC=107.71899182 O1CN=126.4465737 O2CN=110.08118224 H1OC=104.00446765 C1NHX=117.88402997 H1ACNH=189.04842429 H1BCNH=71.77348521 H2ACNH=-165.26728165 H2BCNH=-47.0981674 C3CNH=-51.11679395 H3ACCN=201.05793876 H3BCCN=-41.43124983 C4CNH=76.15545917 H4ACCN=-187.59725903 H4BCCN=55.50384387 N2CCN=77.60190899 H2NANCC=185.62784058 H2NBNCC=73.34683895 N3CCN=-63.27787392 H3NANCC=-181.71075608 H3NBNCC=-69.29160075 O1CNX=152.59391243 O2CNO=181.46985983 H1OCO=4.34366018 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) 0.00359 0.00870 0.00950 0.01090 0.01287 0.02270 0.02718 0.05707 0.13135 0.13525 0.14238 0.18012 0.18415 0.19676 0.20300 0.20978 0.21852 0.22372 0.23115 0.24597 0.25213 0.25307 0.27429 0.27967 0.33618 0.35444 0.35912 0.36875 0.37102 0.42445 0.42997 0.45272 0.45550 0.45735 0.45891 0.46043 0.46486 0.46834 0.47328 0.47802 0.48350 0.48593 0.49444 0.49846 0.51914 0.52023 0.53950 0.54027 0.54491 0.56930 0.57988 0.58587 0.58771 0.59451 0.60365 0.61292 0.61378 0.64799 0.67140 0.76410 0.87218 1.12110 1.23326 Angle between quadratic step and forces= 74.73 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000040 0.004124 0.000975 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.195599e-07 0.000000 1.473519 0.000000 1.494146 2.462289 0.000000 2.091933 3.372513 1.091142 0.000000 2.152424 2.835219 1.095842 1.763682 0.000000 1.490481 2.439745 2.455165 2.695667 2.668474 0.000000 2.097821 3.353314 2.518591 2.322334 2.699258 1.089735 0.000000 2.149139 2.619451 2.873322 3.306977 2.670630 1.094526 1.764963 0.000000 2.532301 2.909248 1.546544 2.163630 2.165983 3.847378 4.025570 4.244850 0.000000 3.428330 3.979124 2.159147 2.358593 2.591162 4.599451 4.554307 4.998144 1.094637 0.000000 2.644593 2.962923 2.164773 2.600154 3.051039 4.084012 4.331294 4.671952 1.089866 1.767931 0.000000 2.508126 3.107819 3.801093 3.947969 4.182332 1.547552 2.154135 2.179629 5.022739 5.846196 4.984772 0.000000 3.434332 4.086673 4.563140 4.583147 4.792958 2.159322 2.425447 2.514012 5.912850 6.661447 5.961700 1.095555 0.000000 2.704893 3.488376 3.946507 3.908732 4.562361 2.160266 2.484646 3.067387 5.031305 5.797674 4.798622 1.090367 1.766196 0.000000 3.161648 2.837436 2.490730 3.409472 2.624197 4.432484 4.857813 4.528450 1.488109 2.156972 2.104106 5.600468 6.509401 5.812316 0.000000 4.014748 3.604991 3.371897 4.180808 3.605130 5.370595 5.793954 5.525649 2.050525 2.458152 2.336702 6.450044 7.406813 6.569664 1.032415 0.000000 3.692582 3.470254 2.777646 3.640423 2.511498 4.754306 5.078285 4.672769 2.051835 2.359801 2.936602 6.075485 6.882778 6.397328 1.033121 1.635501 0.000000 3.004248 2.863841 4.464118 4.899598 4.817732 2.505081 3.428539 2.765598 5.426763 6.402796 5.301190 1.486426 2.158967 2.097084 5.675909 6.444829 6.235400 0.000000 3.914639 3.804013 5.389391 5.735227 5.805196 3.383000 4.181275 3.702991 6.319020 7.286800 6.086282 2.047296 2.429024 2.352730 6.616175 7.334963 7.223970 1.032644 0.000000 3.451127 3.129835 4.800422 5.327861 4.929876 2.761773 3.712026 2.601783 5.825339 6.803101 5.858812 2.052175 2.391357 2.937687 5.889786 6.712855 6.321462 1.033077 1.636998 0.000000 2.403577 1.215605 3.234091 4.200597 3.213200 2.842979 3.831382 2.536112 3.760930 4.782127 4.016468 3.482666 4.284476 4.147527 3.315712 4.114391 3.703589 2.978063 3.939665 2.829964 0.000000 2.344725 1.386801 3.169863 3.993372 3.801499 3.565472 4.395623 3.949131 3.010445 4.082162 2.617869 3.938272 5.010235 4.005064 2.903071 3.307728 3.807993 3.512330 4.242439 3.993199 2.293387 0.000000 3.168419 1.888719 3.943425 4.858607 4.406816 4.259124 5.174698 4.450924 3.675932 4.734903 3.372650 4.572427 5.604974 4.758736 3.175090 3.452666 4.020396 3.873774 4.560104 4.189671 2.298321 0.989792 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0954,.6108,-.244;-.0398,-.8127,.1122;-1.1353,1.3923,.0832;-1.0106,2.3828,-.3571;-1.2511,1.5247,1.1648;1.2905,1.21,.415;1.2021,2.2937,.3423;1.3379,.9484,1.4768;-2.4219,.7477,-.4835;-3.1968,1.5182,-.5464;-2.2253,.3833,-1.4917;2.5972,.7809,-.2944;3.4273,1.3505,.1377;2.5254,1.045,-1.3498;-2.8368,-.4054,.3607;-3.6379,-.8596,-.106;-3.2262,-.0249,1.2388;2.8039,-.6883,-.2027;3.6714,-.9099,-.7172;3.0156,-.9151,.7827;.2431,-1.3199,1.1801;-.5174,-1.5318,-.9731;-.6188,-2.4526,-.6244; 2.2133057 0.9034500 0.7524946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -503.482031397 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT85.500S 2010-05-16T21:45:41.000 -20.28131 -20.22758 -15.32437 -15.31673 -15.31004 -11.17286 -11.08065 -11.07686 -11.07561 -11.07239 -1.35304 -1.24988 -1.15853 -1.12387 -1.10585 -0.94985 -0.89846 -0.79960 -0.77825 -0.68450 -0.63314 -0.61891 -0.60257 -0.58195 -0.57171 -0.56146 -0.54208 -0.52896 -0.50497 -0.48284 -0.47615 -0.46927 -0.45827 -0.43119 -0.43001 -0.33948 -0.33244 -0.32768 -0.31625 -0.28723 0.33435 0.52361 0.56719 0.58598 0.59747 0.62618 0.63293 0.63695 0.65508 0.66392 0.67628 0.70547 0.70819 0.71913 0.73145 0.74086 0.74776 0.75030 0.77638 0.78751 0.79644 0.80383 1.01913 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.283041 0.417528 -0.012317 0.063692 0.050401 -0.016105 0.062349 0.058992 -0.024771 0.046898 0.082564 -0.019036 0.043451 0.070073 -0.385331 0.150048 0.145406 -0.383815 0.147434 0.149665 -0.287772 -0.280465 0.204152 0.00000 42.939 1.177 45.751 1.359 -0.890 39.063 28.987 0.340 36.462 3.058 -3.128 40.072 -2.2344 -1.5268 -0.0004 -0.0003 0.0006 0.5755 43.6106 69.3386 97.3303 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 43.6105 69.3386 97.3302 138.3127 156.6908 188.6589 218.8037 270.6388 287.1249 311.5391 322.5108 364.9874 485.5942 530.7550 546.2208 576.6245 640.0443 804.1363 850.6126 978.0789 1017.3430 1031.0720 1100.1495 1125.7024 1164.9301 1198.3546 1221.3030 1282.1586 1309.0486 1321.3027 1344.1378 1393.5608 1428.7314 1447.0587 1501.4426 1538.7888 1565.3335 1569.8265 1643.7404 1659.4560 1687.1585 1718.9917 1730.8004 1803.3597 1804.3621 1817.6181 1825.3799 2014.0767 2016.0624 2120.9517 3563.3111 3566.5541 3576.5580 3579.6520 3689.9327 3701.0587 3708.0964 3713.1221 3903.2707 3904.3080 4089.3978 4089.8924 4254.8470 3.9244 3.7779 3.2023 4.0831 3.7096 2.6057 3.3446 2.5537 1.3390 2.0451 1.5122 2.1384 3.4883 1.2896 2.4243 2.4369 5.5305 5.3835 3.5779 1.5421 1.3475 2.2463 2.3553 1.4566 1.5402 1.4614 1.4531 2.5093 2.1087 2.4048 1.7114 1.3480 1.6521 2.4881 1.1310 1.3003 1.2762 1.2471 1.4935 1.5836 1.5521 1.7389 1.7591 1.1013 1.1012 1.1072 1.1063 1.1016 1.1007 9.9991 1.0662 1.0668 1.0688 1.0672 1.1088 1.1093 1.1090 1.1089 1.0538 1.0540 1.0926 1.0925 1.0665 0.0044 0.0107 0.0179 0.0460 0.0537 0.0546 0.0943 0.1102 0.0650 0.1169 0.0927 0.1678 0.4846 0.2140 0.4262 0.4774 1.3349 2.0510 1.5252 0.8692 0.8217 1.4070 1.6795 1.0875 1.2315 1.2365 1.2770 2.4305 2.1290 2.4737 1.8218 1.5424 1.9870 3.0696 1.5022 1.8141 1.8424 1.8107 2.3775 2.5693 2.6030 3.0275 3.1048 2.1102 2.1123 2.1552 2.1718 2.6328 2.6359 26.5015 7.9759 7.9956 8.0550 8.0572 8.8952 8.9527 8.9843 9.0081 9.4593 9.4659 10.7658 10.7670 11.3752 1.8009 1.7610 2.0309 1.9444 4.1911 17.8506 2.4061 11.7432 10.7974 24.6464 31.6375 3.5649 21.3801 74.5816 2.8043 9.2733 29.1356 23.7830 19.3413 25.4018 15.7981 7.7241 3.1098 48.4739 0.7010 31.0304 20.3780 2.0993 4.5091 62.9190 21.8870 3.0436 10.3363 152.1514 15.2726 22.7333 2.0811 2.7628 33.3455 103.8729 30.8465 2.3933 6.3198 3.9242 0.5468 0.5314 4.0861 8.4206 5.2429 111.4264 7.1767 8.6514 10.7162 7.3815 4.1152 3.1229 2.8937 2.4883 4.0061 4.0555 3.2130 2.7592 7.3503 0.3676 0.0250 0.3389 0.2610 0.2431 0.5010 1.2747 1.5566 3.3180 1.9700 0.9235 0.7805 0.7759 4.5646 1.7385 0.4232 1.8630 1.1396 15.6722 1.2126 2.4795 2.5804 5.5294 13.1655 2.7980 5.3889 3.2140 8.4758 9.3175 1.2477 8.8895 3.9438 6.7549 3.5111 18.5936 5.7384 10.4699 12.0035 5.2457 0.9610 3.1694 1.9380 0.9449 11.4344 17.0342 10.6968 12.6183 11.7397 12.0612 3.9950 22.5493 36.4699 50.0338 38.9859 35.0399 41.8366 21.5053 25.4718 54.7669 55.2320 37.6060 35.7971 64.7141 0.7481 0.7365 0.7418 0.7500 0.7395 0.6879 0.7499 0.7494 0.7442 0.6473 0.4670 0.7486 0.3535 0.7488 0.2860 0.7445 0.7436 0.5733 0.0664 0.2624 0.7457 0.7328 0.1652 0.5159 0.3185 0.6973 0.6959 0.7490 0.6247 0.7451 0.7493 0.3765 0.4874 0.6778 0.7500 0.5554 0.7445 0.7436 0.7229 0.7358 0.5547 0.7472 0.3977 0.7479 0.7491 0.7499 0.7459 0.6977 0.6686 0.3214 0.2589 0.2782 0.1709 0.1150 0.6415 0.7498 0.5627 0.7087 0.1214 0.1062 0.7104 0.7207 0.3118 0.8559 0.8482 0.8518 0.8571 0.8502 0.8151 0.8570 0.8567 0.8533 0.7859 0.6367 0.8562 0.5223 0.8563 0.4448 0.8536 0.8530 0.7288 0.1246 0.4157 0.8543 0.8458 0.2835 0.6806 0.4832 0.8217 0.8207 0.8565 0.7690 0.8540 0.8567 0.5471 0.6554 0.8080 0.8571 0.7142 0.8535 0.8529 0.8392 0.8478 0.7136 0.8553 0.5691 0.8558 0.8565 0.8570 0.8545 0.8220 0.8014 0.4865 0.4113 0.4353 0.2919 0.2063 0.7816 0.8570 0.7202 0.8295 0.2165 0.1920 0.8307 0.8377 0.4754 -0.03 0.05 0.00 0.01 0.04 0.02 -0.01 0.00 0.17 -0.03 0.07 0.33 0.01 -0.18 0.20 0.03 0.05 -0.10 0.07 0.05 -0.19 0.07 0.14 -0.08 -0.01 0.07 0.09 -0.04 0.06 0.25 -0.02 0.27 0.02 -0.03 -0.08 -0.13 0.02 -0.06 -0.25 -0.09 -0.20 -0.15 0.04 -0.10 -0.13 0.03 -0.03 -0.19 0.06 -0.29 -0.04 -0.09 -0.08 0.04 -0.15 -0.19 -0.02 0.01 0.04 0.05 -0.15 0.09 0.08 0.23 -0.01 -0.04 0.24 -0.01 -0.04 -0.02 0.03 -0.10 -0.03 0.02 -0.12 -0.01 0.03 -0.07 -0.07 0.00 -0.16 0.08 0.12 -0.07 -0.02 0.03 -0.08 0.01 0.02 -0.17 -0.09 0.10 -0.06 -0.05 -0.04 0.11 -0.09 -0.07 0.18 -0.16 -0.06 0.09 0.01 -0.05 0.04 -0.02 0.02 0.00 0.06 -0.20 0.00 0.11 -0.03 0.19 0.04 -0.05 0.34 0.25 -0.03 0.25 0.04 -0.04 0.25 0.11 -0.08 0.38 -0.08 0.09 0.30 -0.05 0.01 -0.12 0.00 0.04 -0.14 0.00 0.04 -0.17 -0.02 -0.03 0.00 0.00 -0.03 -0.01 -0.01 -0.05 0.12 0.02 0.01 0.26 0.00 -0.20 0.14 0.02 -0.01 -0.08 0.00 -0.02 -0.10 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2.21331 0.90345 0.75249 613826.7 62.75 99.76 140.04 199.00 225.44 271.44 314.81 389.39 413.11 448.23 464.02 525.13 698.66 763.64 785.89 829.63 920.88 1156.97 1223.84 1407.24 1463.73 1483.48 1582.87 1619.63 1676.07 1724.16 1757.18 1844.74 1883.43 1901.06 1933.91 2005.02 2055.62 2081.99 2160.24 2213.97 2252.16 2258.63 2364.97 2387.58 2427.44 2473.24 2490.23 2594.63 2596.07 2615.14 2626.31 2897.80 2900.66 3051.57 5126.80 5131.47 5145.86 5150.31 5308.98 5324.99 5335.12 5342.35 5615.93 5617.42 5883.72 5884.44 6121.77 0.233794 0.244842 0.245786 0.196524 -503.248237 -503.237189 -503.236245 -503.285507 153.641 38.155 103.680 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 29.748 151.863 32.194 33.064 1 0.595 1.980 5.088 2 0.598 1.969 4.172 3 0.603 1.951 3.507 4 0.614 1.915 2.827 5 0.620 1.895 2.589 6 0.633 1.855 2.241 7 0.647 1.812 1.969 8 0.674 1.727 1.592 9 0.684 1.698 1.491 10 0.700 1.652 1.354 11 0.708 1.630 1.297 12 0.738 1.544 1.101 13 0.842 1.282 0.695 14 0.886 1.182 0.586 15 0.901 1.148 0.552 16 0.933 1.082 0.492 0.402978e-90 -90.394719 -208.141533 0.138979e+18 17.142948 39.473097 0.280109e+04 3.447326 7.937762 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.707529e+06 5.849744 13.469534 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5199 1.9969 0.6465 2.1624 -39.7034 -54.0041 -59.9894 -0.0119 0.2078 2.1550 11.5289 -2.7718 -8.7571 -0.0119 0.2078 2.1550 -2.1440 -23.2262 1.5657 -4.0399 -6.5301 3.2142 -1.0779 -0.2684 -3.6294 -2.0192 -1039.6098 -410.6044 -176.1410 -13.8007 -12.3734 10.5659 8.7842 -5.6459 1.9235 -286.8678 -229.3238 -112.5967 2.2813 3.3197 -1.8076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL006 CPYE 2010-05-16T00:00:00.000 1 NCOOHEt2NH2NH2_C1_1 0 1 C5N1=1.47351938 C1N=1.49414607 H1AC=1.09114197 H1BC=1.09584164 C2N=1.49048139 H2AC=1.08973478 H2BC=1.09452633 C3C=1.54654401 H3AC=1.09463688 H3BC=1.08986602 C4C=1.54755179 H4AC=1.09555513 H4BC=1.09036668 N2C=1.48810936 H2NAN=1.03241474 H2NBN=1.03312143 N3C=1.48642572 H3NAN=1.03264416 H3NBN=1.03307733 O1C=1.2156054 O2C=1.38680068 H1O=0.9897924 C1NH=112.13520381 H1ACN=106.99632217 H1BCN=111.48886872 C2NH=110.79657003 H2ACN=107.77701118 H2BCN=111.56559868 C3CN=112.7645908 H3ACC=108.45638781 H3BCC=109.16418263 C4CN=111.27993009 H4ACC=108.35000853 H4BCC=108.71665191 N2CC=110.30764851 H2NANC=107.50642642 H2NBNC=107.57053507 N3CC=111.29817101 H3NANC=107.35269948 H3NBNC=107.71899182 O1CN=126.4465737 O2CN=110.08118224 H1OC=104.00446765 C1NHX=117.88402997 H1ACNH=189.04842429 H1BCNH=71.77348521 H2ACNH=-165.26728165 H2BCNH=-47.0981674 C3CNH=-51.11679395 H3ACCN=201.05793876 H3BCCN=-41.43124983 C4CNH=76.15545917 H4ACCN=-187.59725903 H4BCCN=55.50384387 N2CCN=77.60190899 H2NANCC=185.62784058 H2NBNCC=73.34683895 N3CCN=-63.27787392 H3NANCC=-181.71075608 H3NBNCC=-69.29160075 O1CNX=152.59391243 O2CNO=181.46985983 H1OCO=4.34366018 Version=AM64L-G03RevD.02 State=1-A HF=-503.4820314 RMSD=1.386e-09 RMSF=1.780e-05 ZeroPoint=0.2337943 Thermal=0.244842 Dipole=-0.4645531,-0.2175888,-0.6786824 DipoleDeriv=-0.5268984,0.0307881,-0.0080383,0.0115867,-0.4790555,-0.0068617,-0.0829641,0.0078256,-0.540197,1.1179211,-0.2881183,0.3814635,-0.2561975,0.6004401,-0.1271922,0.3028366,-0.0727154,1.3399924,0.2475607,0.0386371,-0.0251277,0.0834847,0.446195,0.2162611,0.0460997,0.2303522,0.1070143,0.0179004,-0.0175933,-0.0266947,-0.0191037,-0.0454773,0.0017478,0.0045747,-0.0050893,-0.0494502,-0.0792597,-0.0413704,-0.0192652,0.016368,-0.1072315,-0.0408043,0.0140271,-0.034871,-0.014759,0.2091547,-0.0304706,-0.0418474,-0.0175784,0.4565814,-0.187159,-0.0394204,-0.2322941,0.059338,0.014869,-0.0020269,-0.0416557,-0.0140559,-0.0452463,-0.0032762,-0.0135835,0.004161,-0.0281834,-0.0467209,0.028083,0.0045942,-0.023816,-0.1048617,0.0423183,0.032992,0.0200087,0.0045569,0.0799788,0.0175145,-0.0747018,0.0432193,0.3141298,-0.1170963,-0.0560735,-0.1231092,0.3038319,0.0038541,-0.0211411,0.0045291,-0.0169518,-0.1257141,-0.0326959,0.03294,0.0525134,-0.0868214,0.0065949,-0.0128414,0.003628,0.0258557,0.0271223,0.0156094,0.0024702,0.0450649,0.0108176,0.1201126,0.0568112,0.0425497,0.0585104,0.3123173,0.1190432,0.090082,0.0947667,0.2880788,-0.0174329,-0.0296274,-0.0357974,0.0163546,-0.1336303,0.0376853,-0.0299684,-0.0428971,-0.0803625,-0.0222026,-0.006014,0.0098691,-0.0226182,0.0070316,-0.0020639,0.0044754,-0.0354407,-0.0090762,-0.1332697,0.0289115,0.0527032,-0.0156242,-0.3524715,-0.1017624,0.0344085,-0.099186,-0.4246799,0.087391,0.0195348,0.0452888,0.0876115,-0.0427195,0.1417202,0.0359689,0.0628609,0.1647807,-0.0152276,-0.0690957,-0.0308455,-0.1377584,0.1219217,0.0636796,-0.0769914,0.0323646,0.1031215,-0.2016914,0.0096968,-0.1050174,0.0287032,-0.330988,0.0862598,-0.1215718,0.1166776,-0.3829736,0.1466166,-0.0579841,0.0543077,-0.1746965,-0.0522308,-0.0598082,0.0538658,-0.026709,0.1079938,-0.0181503,0.0395976,0.0475501,0.0846073,0.1287452,-0.1310863,0.0029322,-0.0700423,0.132972,-0.5444929,0.1276798,-0.0880945,0.1022316,-0.4025364,0.0217653,0.0248885,-0.0497493,-0.6613667,-0.6371872,0.1368615,-0.2130793,0.0983478,-0.4538635,0.074402,-0.3158245,0.1344876,-0.2710615,0.1905797,0.0421674,0.0636816,0.0415196,0.261542,-0.0106857,0.0538361,-0.0089797,-0.0735662 Polar=38.7478143,-1.0691907,43.105572,0.8677037,-0.6391746,45.9006516 PolarDeriv=1.5838216,0.2515144,6.7918542,1.2374625,0.2613229,2.4181336,0.1705124,2.7352447,0.3597363,0.3970714,4.2400207,-0.0729865,-0.1304013,-0.2200738,1.7785579,-0.165863,0.4926868,-2.7843378,2.5023147,-0.5325014,-0.3386312,-1.82725,0.5257776,-1.2547424,-0.2950722,1.0209161,-1.6503339,0.052241,-1.3459196,0.0852535,-0.6579365,0.5227318,0.1387928,2.1505708,-1.1056831,0.3242808,2.4149565,0.3064078,-4.8088594,-0.1296291,-0.8528839,-1.5285182,0.0493701,-1.5266119,-1.233828,-0.0810597,-3.4285431,-1.5588318,-0.3358815,0.0699738,-3.4345606,-0.6187241,-0.250656,2.3393096,0.1686536,-0.0469411,0.7029595,-2.0475711,0.0752258,0.1806771,0.0240661,0.6508267,0.0771883,0.0311805,-2.1591422,-0.2121908,0.0207188,-0.05671,0.0371804,0.3709082,-0.1937548,-6.5533929,-5.1899643,-0.5393501,-0.1499654,-0.6295238,-0.0907223,-0.0066037,-0.1041619,-2.2280872,-0.5568928,-0.1424474,0.1858125,0.200121,-0.0594069,-0.0845105,0.4895697,-1.7662624,-0.0952913,-0.5629471,1.3279227,-1.5798835,-5.670978,-0.6260552,1.363127,-0.5495279,-1.013268,-2.2040065,1.4226075,0.3918768,-2.3632254,1.9741393,-0.9517666,0.4283157,-2.1408092,0.7467442,1.0038838,2.3045328,-1.3071799,0.021104,0.66383,-2.0991903,-0.2022234,-0.7215245,0.0974793,-0.2677086,-0.7486471,-0.1699661,-2.1181771,0.0903362,-0.1133327,-0.0964251,-0.1029017,-1.1904855,-0.1889633,-5.8064605,-4.5977439,0.9545591,0.0615314,0.5106787,-0.0353753,-0.0806271,0.2208755,-1.9639293,1.3475259,0.0664818,0.8085853,-0.3188118,0.3395582,0.0384984,0.4314688,-1.6746665,0.1347098,0.6862381,-2.5424973,-0.0825022,2.2762357,-0.1827303,-0.8191171,1.585043,-0.2563833,1.0942541,-1.8918936,-0.1291059,2.8145253,0.7089388,-0.7078574,-0.8594887,1.9326064,1.2663948,1.9773072,-1.737774,-0.0151622,-1.74685,-0.5197157,-1.354123,0.060585,-0.2100554,0.0125211,-0.430936,-5.0330499,0.1130857,-2.6420917,-0.7666555,0.0614549,0.2216429,-0.6753548,-0.2214902,-2.346062,-3.5289957,5.3713754,-0.2657401,-0.0202202,-0.0851578,0.0611261,-0.0609429,-0.1692582,2.1169132,0.2499389,0.0844779,-0.3282403,-0.1587912,-0.0933115,-0.0340262,-0.3103669,1.8148001,-0.2370509,0.3856054,-1.1684493,1.2166044,3.0932963,1.4045711,-1.0439767,-0.8073785,1.0924703,2.5576361,1.3171417,-0.7280564,1.5308486,-1.0617984,0.8571553,-0.98996,0.150897,-0.9929952,-2.3847626,-1.860534,-1.3788978,1.5925236,-0.5644136,-1.5887172,0.267701,-0.3240929,-0.1288884,-1.3535261,5.0904349,0.2712878,-2.282423,0.7827947,-0.2813757,0.1969992,-0.3532688,-0.8822915,2.4132971,-2.9967236,4.4452978,-0.0897021,-0.3261554,-1.7197244,0.0282651,0.6791781,-0.0916167,1.5577861,-0.6752972,0.0652183,-1.3894716,0.2612773,-0.5074323,0.1289119,-0.1920315,2.220588,0.0362011,-2.1146031,2.334213,1.6671548,-0.5843895,0.5947991,0.7213339,-1.1804933,1.7529201,-0.4113632,4.5569318,0.193822,-0.8664682,1.5087443,0.9688482,0.8556251,-0.5683709,-1.2814745,-0.2482796,3.9417786,1.3622621,-1.8080452,0.4461439,1.1720563,-0.4873889,0.6814987,-0.6899231,1.3278851,-5.004354,-0.464734,2.6826658,-1.3053194,-0.0395574,-0.1748883,0.8039454,1.1285817,-2.1150673,2.5234262,-5.4085167,-1.1570367,-0.3200726,0.8087246,0.242739,-0.2903856,-1.1876989,-2.105048,-1.5032021,0.2089518,0.5515979,-0.2141146,-0.2174731,-0.0156756,0.1831834,-1.6863024,-0.3764952,-0.0341391,1.6025255,-2.0432299,-0.9941523,-0.3128254,0.8075696,1.6334875,-2.2876968,-1.3423938,-4.441518,0.2402884,-0.1452918,-1.2406937,-0.1328721,0.6893246,0.2644417,1.664598,0.6164849,3.7387668,3.3863982,2.4990409,0.9983649,0.9133338,0.3852287,0.2041701,1.5715784,2.8609594,5.0725393,0.4563533,1.2466086,0.5226004,0.1939138,0.0463557,0.2652247,1.3633143,1.6030968,0.4045816,-3.2507815,0.7911284,-0.1800963,1.7071965,-0.4915203,-1.1996329,0.7182268,-1.415529,1.6991327,-0.5673119,1.6768046,0.6934515,0.0994787,-0.1918843,0.3245956,-1.7716666,0.6899924,2.4986579,-5.2924101,1.4749021,-1.4282206,2.3940879,-0.4681605,-1.1192292,0.7287906,-2.1575979,3.0516635,-0.1872858,2.0132765,1.0903687,1.4996329,-0.4767191,1.1456995,-2.6215884,1.6509461,5.2100039,2.6417928,-0.6205137,0.963873,0.0112758,-0.3944196,2.1024372,-0.2170411,0.9248176,-0.8667333,-0.1622295,-0.6486609,-0.9756387,-0.7696716,0.4742599,-0.3747658,-0.1882511,0.1434092,-3.8618848,1.010069,-0.2626434,-0.0922186,1.8483112,0.0857864,-0.1508708,0.0021979,0.5594986,-0.6390911,0.05986,1.9669092,-0.0321933,0.9575159,-0.4722775,0.2062669,2.3355615,-1.2199492,7.484611 HyperPolar=-17.7237967,8.5377416,-1.9698819,-2.0736403,-7.9608213,2.3769083,-7.1941827,1.4848997,-5.5204006,5.5325648 PG=C01 [X(C5H13N3O2)] NImag=0 1 C5N1 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 H3NBN 13 H3NBNC 7 H3NBNCC 0 2 O1C 1 O1CN 3 O1CNX 0 2 O2C 1 O2CN 22 O2CNO 0 23 H1O 2 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0954,.6108,-.244;-.0398,-.8127,.1122;-1.1353,1.3923,.0832;-1.0106,2.3828,-.3571;-1.2511,1.5247,1.1648;1.2905,1.21,.415;1.2021,2.2937,.3423;1.3379,.9484,1.4768;-2.4219,.7477,-.4835;-3.1968,1.5182,-.5464;-2.2253,.3833,-1.4917;2.5972,.7809,-.2944;3.4273,1.3505,.1377;2.5254,1.045,-1.3498;-2.8368,-.4054,.3607;-3.6379,-.8596,-.106;-3.2262,-.0249,1.2388;2.8039,-.6883,-.2027;3.6714,-.9099,-.7172;3.0156,-.9151,.7827;.2431,-1.3199,1.1801;-.5174,-1.5318,-.9731;-.6188,-2.4526,-.6244; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NCOOHEt2NH2NH2_C1_1 #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 42 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00530 0.01103 0.01440 0.02100 0.02798 0.03024 0.06784 0.11133 0.11614 0.14698 0.16260 0.17058 0.17709 0.17890 0.18162 0.19273 0.19376 0.20222 0.20456 0.20806 0.23117 0.24365 0.24483 0.25798 0.26482 0.28441 0.31401 0.31537 0.33215 0.33938 0.34025 0.34286 0.34377 0.35002 0.35388 0.35599 0.36413 0.36921 0.39479 0.39752 0.40484 0.40856 0.40916 0.41609 0.41935 0.42862 0.43220 0.44518 0.47217 0.47524 0.48133 0.48444 0.49297 0.54188 0.55223 0.56477 0.57120 0.70034 0.77839 0.83260 0.98431 1.14801 -1.96393818e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000045 0.001669 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.713045e-08 Optimization completed. -- Stationary point found. 1 2.2133057 0.9034500 0.7524946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0724 AuxInfo=1/0/N:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0383,.0601,.0101;.459,1.2754,-.2367;-1.1142,-.159,.9764;-1.0202,.5523,1.7807;-.9973,-1.1547,1.3828;.5689,-1.0833,-.6729;-.2157,-1.7891,-.8907;.9826,-.7249,-1.6039;-2.4931,-.0263,.323;-3.2557,-.0027,1.1004;-2.5205,.9213,-.1953;1.6859,-1.7298,.1592;2.1077,-2.5376,-.4419;1.2619,-2.1801,1.05;-2.7041,-1.1081,-.6553;-3.2903,-.8566,-1.4291;-2.9989,-1.9745,-.2416;2.6605,-.7153,.5657;3.4668,-1.0708,1.0419;2.8788,-.0417,-.1438;1.3832,1.5478,-.9842;-.2143,2.2551,.4345;.1835,3.1159,.2507; 1.6355147 1.0270824 0.7474131 -20.47473 -20.42498 -15.49006 -15.46747 -15.45815 -11.34260 -11.20718 -11.19811 -11.19736 -11.19226 -1.42962 -1.33034 -1.22183 -1.17458 -1.15921 -0.99722 -0.94896 -0.85012 -0.81905 -0.74523 -0.69043 -0.66812 -0.65285 -0.64462 -0.62786 -0.61337 -0.58950 -0.58100 -0.56594 -0.55299 -0.53184 -0.51524 -0.50224 -0.49247 -0.47800 -0.44031 -0.42271 -0.39020 -0.37577 -0.36049 0.21785 0.25072 0.26602 0.28822 0.30091 0.31258 0.32193 0.33008 0.33538 0.34218 0.35844 0.36223 0.37796 0.38652 0.40068 0.40877 0.45445 0.46930 0.47519 0.48535 0.50907 0.57663 0.67246 0.93181 0.93990 0.95941 0.97070 0.99214 0.99960 1.01849 1.03498 1.05513 1.07842 1.08079 1.14006 1.15803 1.19171 1.22826 1.26079 1.27495 1.29297 1.29814 1.31405 1.32096 1.34959 1.36747 1.37608 1.39328 1.41051 1.42251 1.46192 1.51534 1.59192 1.61853 1.62986 1.65930 1.71616 1.73598 1.80534 1.86933 1.89251 1.91440 1.95285 2.00148 2.05687 2.08931 2.12489 2.13502 2.24411 2.42983 2.46844 2.90110 2.95253 3.16865 3.51458 3.73993 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.722146 1.122341 -0.172283 0.220921 0.196574 -0.197745 0.209805 0.219390 -0.261820 0.181929 0.264111 -0.213660 0.171080 0.233017 -0.742912 0.288061 0.280522 -0.740813 0.282973 0.290827 -0.630373 -0.678524 0.398726 0.00000 -0.7753 2.6853 0.2531 2.8065 -40.3463 -57.1841 -66.1945 0.3640 0.0964 3.1599 14.2287 -2.6092 -11.6195 0.3640 0.0964 3.1599 -3.3158 -23.8623 0.7993 -5.8728 -8.5382 2.5159 -1.1836 2.9996 -6.1859 -2.4817 -1068.8157 -427.7474 -201.0790 -16.6045 -19.2866 16.1630 15.1444 -7.0449 3.5016 -304.2273 -239.9370 -125.9546 3.8128 4.7475 -2.7723 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 8 8 1 -0.017803066 0.004087131 0.032438161 0.011251719 0.001122196 -0.013823805 0.004193794 -0.008013768 -0.002296941 0.000645603 0.000731261 0.006873131 0.005254756 0.000849208 0.001201530 0.002883141 0.006417653 0.000811255 0.002660945 -0.000051362 0.004964469 0.006083316 -0.002742055 -0.001395487 0.007641013 0.006276403 -0.007254091 0.000110557 0.003710417 0.002078597 -0.008441648 0.002321347 -0.000074384 0.001089729 -0.008604183 -0.008048221 0.000600051 -0.003898011 0.001406936 -0.006382892 -0.001043377 0.003608327 -0.012006210 -0.033393084 -0.007461164 -0.004816084 0.018808590 0.001071781 0.013201795 0.010972543 0.006623168 -0.011376326 0.034259850 -0.002439611 -0.004063680 -0.018113383 0.004438114 0.014546144 -0.013629448 -0.000780673 0.022783710 -0.012732905 -0.020536756 -0.038758897 0.018139624 0.015748692 0.010702530 -0.005474647 -0.017153027 0.038758897 0.012146321 8 -507.154838175 0.0000 PT2316.900S 2010-05-16T22:43:01.000 -20.48824 -20.40500 -15.49997 -15.45348 -15.42377 -11.33971 -11.19794 -11.19274 -11.18735 -11.18112 -1.45278 -1.33781 -1.24802 -1.16978 -1.14699 -1.00310 -0.97384 -0.85876 -0.84524 -0.76293 -0.71193 -0.68553 -0.66617 -0.65249 -0.63569 -0.61484 -0.60684 -0.58202 -0.58038 -0.55567 -0.54528 -0.52376 -0.50686 -0.49922 -0.49065 -0.45918 -0.42082 -0.38362 -0.34828 -0.34480 0.24688 0.25694 0.27643 0.28014 0.31405 0.32440 0.32745 0.33819 0.35341 0.36457 0.37140 0.38119 0.39867 0.40311 0.42431 0.43673 0.45538 0.47431 0.48747 0.50491 0.54104 0.65179 0.69557 0.91434 0.92789 0.93465 0.97942 0.99794 1.01011 1.02838 1.03176 1.04332 1.06581 1.08822 1.14472 1.14825 1.15941 1.24555 1.25313 1.27525 1.29599 1.30969 1.32124 1.34182 1.36252 1.39528 1.41247 1.42054 1.43688 1.46048 1.49686 1.53054 1.58085 1.60513 1.64521 1.68004 1.70551 1.75266 1.80185 1.85613 1.88907 1.94984 1.97226 2.01396 2.04041 2.09754 2.12450 2.18251 2.23202 2.41585 2.62285 2.84460 2.88460 3.15915 3.53644 3.80380 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.883780 1.239119 -0.130332 0.246028 0.213528 -0.185344 0.252039 0.246883 -0.203212 0.177628 0.234620 -0.173782 0.168032 0.199398 -0.792138 0.305024 0.294790 -0.819364 0.293559 0.327462 -0.692828 -0.734900 0.417570 0.00000 74.487 1.055 71.374 1.547 -0.936 62.189 53.479 0.670 61.087 2.640 -2.521 62.499 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7237 -1.4954 0.8994 3.2348 -53.0347 -53.3749 -63.1038 -1.3557 2.2495 0.9663 3.4697 3.1296 -6.5993 -1.3557 2.2495 0.9663 -9.1122 32.9171 -1.8464 -1.8829 -18.3762 -1.4159 -7.6342 -1.9057 5.4059 6.0937 -983.9194 -518.6931 -219.1972 15.3256 58.1914 34.8886 6.2493 10.9833 4.4114 -287.0735 -217.2150 -152.9581 1.2608 17.3092 -5.2118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL006 CPYE 2010-05-16T00:00:00.000 1 NCOOHEt2NH2NH2_C1_1 0 1 C5N1=1.33612988 C1N=1.4625844 H1AC=1.07781437 H1BC=1.08181287 C2N=1.46376357 H2AC=1.07750869 H2BC=1.07997926 C3C=1.53163178 H3AC=1.0892771 H3BC=1.08040923 C4C=1.53560807 H4AC=1.09170929 H4BC=1.08449974 N2C=1.47377352 H2NAN=1.0027992 H2NBN=1.00434223 N3C=1.46441332 H3NAN=1.00160842 H3NBN=1.002446 O1C=1.21940334 O2C=1.36513736 H1O=0.96588594 C1NH=122.14700687 H1ACN=109.26937761 H1BCN=107.85391492 C2NH=118.02954018 H2ACN=107.69358704 H2BCN=107.57297204 C3CN=111.55745111 H3ACC=109.13177678 H3BCC=107.66970926 C4CN=112.19294239 H4ACC=107.11220849 H4BCC=109.60702606 N2CC=110.3935094 H2NANC=114.31841156 H2NBNC=113.69209917 N3CC=110.05345321 H3NANC=114.95545921 H3NBNC=114.45181075 O1CN=126.7622424 O2CN=112.23018135 H1OC=110.04891226 C1NHX=88.56277699 H1ACNH=327.02043749 H1BCNH=209.23343388 H2ACNH=-144.73299941 H2BCNH=-27.62167375 C3CNH=88.685738 H3ACCN=190.89321009 H3BCCN=-52.36573403 C4CNH=92.4424166 H4ACCN=-177.4907564 H4BCCN=66.49230539 N2CCN=66.2349021 H2NANCC=210.80090996 H2NBNCC=81.54752658 N3CCN=-52.94004752 H3NANCC=-174.62163446 H3NBNCC=-40.52266107 O1CNX=88.56932686 O2CNO=178.47159558 H1OCO=-2.79049533 Version=AM64L-G03RevD.02 State=1-A HF=-507.1548382 RMSD=5.318e-09 RMSF=1.876e-05 Thermal=0. Dipole=-0.3755042,-0.6927777,-0.9993675 PG=C01 [X(C5H13N3O2)] 1 C5N1 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 H3NBN 13 H3NBNC 7 H3NBNCC 0 2 O1C 1 O1CN 3 O1CNX 0 2 O2C 1 O2CN 22 O2CNO 0 23 H1O 2 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.3361;.0311,-1.238,-.7782;.6037,-1.9791,-.2449;.5288,-1.0281,-1.7155;.0324,1.2917,-.6879;-.5627,1.2018,-1.5816;-.4268,2.0199,-.0359;-1.3802,-1.7674,-1.05;-1.3112,-2.7758,-1.4561;-1.896,-1.8276,-.1026;1.4646,1.7394,-1.0139;1.395,2.7239,-1.4806;1.8984,1.0669,-1.7459;-2.1146,-.8427,-1.9318;-3.1055,-.8251,-1.7783;-1.8991,-.9574,-2.9061;2.2883,1.7084,.1965;3.2166,2.0678,.0853;1.8261,2.0409,1.0215;.0244,.9766,2.0659;-.0652,-1.262,1.8526;-.0418,-1.2265,2.8175; 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 NCOOHEt2NH2NH2_C1_1 Z-Matrix taken from the checkpoint file: NCOOHEt2NH2NH2_C1_1.chk Charge = 0 Multiplicity = 1 N C,1,C5N1 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 H,19,H3NBN,13,H3NBNC,7,H3NBNCC,0 O,2,O1C,1,O1CN,3,O1CNX,0 O,2,O2C,1,O2CN,22,O2CNO,0 H,23,H1O,2,H1OC,22,H1OCO,0 Variables: C5N1=1.33612988 C1N=1.4625844 H1AC=1.07781437 H1BC=1.08181287 C2N=1.46376357 H2AC=1.07750869 H2BC=1.07997926 C3C=1.53163178 H3AC=1.0892771 H3BC=1.08040923 C4C=1.53560807 H4AC=1.09170929 H4BC=1.08449974 N2C=1.47377352 H2NAN=1.0027992 H2NBN=1.00434223 N3C=1.46441332 H3NAN=1.00160842 H3NBN=1.002446 O1C=1.21940334 O2C=1.36513736 H1O=0.96588594 C1NH=122.14700687 H1ACN=109.26937761 H1BCN=107.85391492 C2NH=118.02954018 H2ACN=107.69358704 H2BCN=107.57297204 C3CN=111.55745111 H3ACC=109.13177678 H3BCC=107.66970926 C4CN=112.19294239 H4ACC=107.11220849 H4BCC=109.60702606 N2CC=110.3935094 H2NANC=114.31841156 H2NBNC=113.69209917 N3CC=110.05345321 H3NANC=114.95545921 H3NBNC=114.45181075 O1CN=126.7622424 O2CN=112.23018135 H1OC=110.04891226 C1NHX=88.56277699 H1ACNH=327.02043749 H1BCNH=209.23343388 H2ACNH=-144.73299941 H2BCNH=-27.62167375 C3CNH=88.685738 H3ACCN=190.89321009 H3BCCN=-52.36573403 C4CNH=92.4424166 H4ACCN=-177.4907564 H4BCCN=66.49230539 N2CCN=66.2349021 H2NANCC=210.80090996 H2NBNCC=81.54752658 N3CCN=-52.94004752 H3NANCC=-174.62163446 H3NBNCC=-40.52266107 O1CNX=88.56932686 O2CNO=178.47159558 H1OCO=-2.79049533 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) 0.00388 0.00572 0.00762 0.01685 0.01743 0.02016 0.03052 0.04377 0.05517 0.07408 0.14689 0.15477 0.17085 0.17509 0.17796 0.18254 0.18477 0.18587 0.18933 0.19578 0.20030 0.22161 0.24880 0.25993 0.27523 0.27732 0.28822 0.29441 0.32502 0.33332 0.34889 0.34963 0.35647 0.36292 0.36961 0.37565 0.38756 0.39058 0.39514 0.40854 0.42006 0.43680 0.44029 0.44987 0.46361 0.46943 0.48827 0.49090 0.50112 0.50471 0.51056 0.51328 0.51998 0.53126 0.55298 0.56186 0.56887 0.58701 0.60846 0.67089 0.80406 0.92116 1.22444 Angle between quadratic step and forces= 71.71 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000045 0.005100 0.001570 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.947711e-07 0.000000 1.336130 0.000000 1.462584 2.450313 0.000000 2.083576 2.604006 1.077814 0.000000 2.068738 3.263315 1.081813 1.752960 0.000000 1.463764 2.401248 2.531239 3.349723 2.585320 0.000000 2.064545 3.205307 2.636337 3.642175 2.486335 1.077509 0.000000 2.064832 2.478827 3.372618 4.134961 3.609020 1.079979 1.754173 0.000000 2.476137 3.274510 1.531632 2.151488 2.152659 3.388889 3.125192 4.035009 0.000000 3.397703 4.149771 2.150816 2.401727 2.550956 4.351973 4.049327 5.079180 1.089277 0.000000 2.635420 3.000800 2.125496 2.508286 3.020026 3.713636 3.625201 4.119018 1.080409 1.753009 0.000000 2.489735 3.270090 3.312924 3.893621 3.004525 1.535608 2.172923 2.147771 4.515785 5.318633 4.984778 0.000000 3.399693 4.159287 4.248538 4.926636 3.857860 2.129902 2.481935 2.429408 5.297100 6.129516 5.783248 1.091709 0.000000 2.791139 3.773742 3.120249 3.634279 2.503187 2.156830 2.470331 3.039587 4.389448 5.015199 5.047417 1.084500 1.751936 0.000000 2.985618 3.982653 2.468010 3.395069 2.658787 3.273064 2.590570 3.825999 1.473774 2.146798 2.089008 4.507918 5.024178 4.448165 0.000000 3.672485 4.474877 3.317898 4.176233 3.640510 3.939042 3.257661 4.278492 2.096386 2.669949 2.296937 5.295936 5.739219 5.349750 1.002799 0.000000 3.601169 4.745461 2.886510 3.793390 2.705057 3.702628 2.863936 4.389776 2.090512 2.398915 2.935427 4.708273 5.141536 4.457051 1.004342 1.656675 0.000000 2.862438 3.074681 3.837489 4.078078 3.773607 2.458615 3.398042 2.742774 5.205103 5.982921 5.486444 1.464413 2.154473 2.082390 5.515797 6.277838 5.853788 0.000000 3.824825 4.023249 4.671299 4.828419 4.477879 3.367354 4.220400 3.645723 6.093278 6.807093 6.430206 2.094141 2.490095 2.468285 6.400142 7.197921 6.653589 1.001608 0.000000 2.922931 2.756615 4.148789 4.388505 4.312009 2.588575 3.631381 2.488782 5.392138 6.259543 5.484799 2.089185 2.629240 2.934711 5.706773 6.354015 6.188143 1.002446 1.676531 0.000000 2.285262 1.219403 3.604661 3.796257 4.309605 2.771777 3.701330 2.389486 4.383104 5.316830 4.031603 3.484504 4.184449 4.248538 4.885448 5.274507 5.671059 3.025811 3.911976 2.338725 0.000000 2.242540 1.365137 2.632703 2.315389 3.624786 3.603416 4.255729 3.803667 3.226426 3.845940 2.737581 4.423332 5.397204 4.714749 4.324100 4.755785 5.108886 4.135813 4.998076 3.895764 2.250503 0.000000 3.073204 1.923695 3.596537 3.218914 4.573145 4.316766 5.051748 4.339268 4.128200 4.719687 3.510919 5.074059 6.011988 5.463431 5.196213 5.537978 6.023428 4.573045 5.379045 4.170202 2.328696 0.965886 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0383,.0601,.0101;.459,1.2754,-.2367;-1.1142,-.159,.9764;-1.0202,.5523,1.7807;-.9973,-1.1547,1.3828;.5689,-1.0833,-.6729;-.2157,-1.7891,-.8907;.9826,-.7249,-1.6039;-2.4931,-.0263,.323;-3.2557,-.0027,1.1004;-2.5205,.9213,-.1953;1.6859,-1.7298,.1592;2.1077,-2.5376,-.4419;1.2619,-2.1801,1.05;-2.7041,-1.1081,-.6553;-3.2903,-.8566,-1.4291;-2.9989,-1.9745,-.2416;2.6605,-.7153,.5657;3.4668,-1.0708,1.0419;2.8788,-.0417,-.1438;1.3832,1.5478,-.9842;-.2143,2.2551,.4345;.1835,3.1159,.2507; 1.6355147 1.0270824 0.7474131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -507.154838175 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT423.400S 2010-05-16T22:51:09.000 -20.48824 -20.40500 -15.49997 -15.45348 -15.42377 -11.33971 -11.19794 -11.19274 -11.18735 -11.18112 -1.45278 -1.33781 -1.24802 -1.16978 -1.14699 -1.00310 -0.97384 -0.85876 -0.84524 -0.76293 -0.71193 -0.68553 -0.66617 -0.65249 -0.63569 -0.61484 -0.60684 -0.58202 -0.58038 -0.55567 -0.54528 -0.52376 -0.50686 -0.49922 -0.49065 -0.45918 -0.42082 -0.38362 -0.34828 -0.34480 0.24688 0.25694 0.27643 0.28014 0.31405 0.32440 0.32745 0.33819 0.35341 0.36457 0.37140 0.38119 0.39867 0.40311 0.42431 0.43673 0.45538 0.47431 0.48747 0.50491 0.54104 0.65179 0.69557 0.91434 0.92789 0.93465 0.97942 0.99794 1.01011 1.02838 1.03176 1.04332 1.06581 1.08822 1.14472 1.14825 1.15941 1.24555 1.25313 1.27525 1.29599 1.30969 1.32124 1.34182 1.36252 1.39528 1.41247 1.42054 1.43688 1.46048 1.49686 1.53054 1.58085 1.60513 1.64521 1.68004 1.70551 1.75266 1.80185 1.85613 1.88907 1.94984 1.97226 2.01396 2.04041 2.09754 2.12450 2.18251 2.23202 2.41585 2.62285 2.84460 2.88460 3.15915 3.53644 3.80380 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.883780 1.239119 -0.130332 0.246028 0.213528 -0.185344 0.252039 0.246883 -0.203212 0.177628 0.234620 -0.173782 0.168032 0.199398 -0.792138 0.305024 0.294790 -0.819364 0.293559 0.327462 -0.692828 -0.734900 0.417570 0.00000 68.643 2.986 71.735 -3.319 -0.877 56.501 54.194 3.968 61.041 -5.589 -2.134 51.974 -1.9467 -1.1629 -0.0009 0.0001 0.0005 2.5201 52.1358 83.4934 101.8979 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 52.1358 83.4934 101.8979 132.5914 167.4518 194.1620 211.2427 249.9791 304.5299 346.5375 368.0607 463.2801 492.4716 543.9191 575.6128 627.3317 668.1719 694.4284 756.6866 790.7474 870.9763 928.5016 937.5988 992.8542 1035.7598 1059.2088 1131.7973 1147.6762 1159.9947 1176.3718 1243.0244 1272.6121 1362.9029 1383.6522 1393.8271 1458.5838 1468.3570 1473.6883 1529.4938 1537.8415 1552.0071 1562.6861 1612.8445 1662.7106 1670.9580 1674.6139 1696.7271 1835.2330 1845.7530 1890.2562 3117.0817 3147.8956 3208.6186 3244.0783 3271.9295 3280.5408 3317.1022 3331.5439 3678.2824 3696.5824 3777.9781 3808.3825 3911.7797 3.6934 3.2762 5.7146 4.1535 3.2146 2.4331 1.1047 3.5872 1.1066 4.4718 2.7391 2.0813 2.7438 2.2712 1.2381 3.4649 3.0881 1.2509 1.3240 3.2043 7.6287 2.7563 3.1716 1.9016 1.8833 1.4405 2.8318 2.5515 1.7023 2.9043 1.5609 1.4866 2.0509 1.6868 1.1945 1.2126 1.3389 1.3990 1.2627 1.2798 1.3454 1.3110 2.4684 1.1283 1.0933 1.1400 1.0851 1.2076 1.0918 4.3930 1.0736 1.0724 1.0854 1.0675 1.0622 1.0885 1.0985 1.1036 1.0463 1.0450 1.0969 1.0996 1.0655 0.0059 0.0135 0.0350 0.0430 0.0531 0.0540 0.0290 0.1321 0.0605 0.3164 0.2186 0.2632 0.3921 0.3959 0.2417 0.8034 0.8123 0.3554 0.4466 1.1805 3.4097 1.4000 1.6427 1.1044 1.1904 0.9522 2.1372 1.9801 1.3496 2.3680 1.4210 1.4185 2.2446 1.9027 1.3673 1.5199 1.7008 1.7901 1.7404 1.7832 1.9094 1.8862 3.7831 1.8379 1.7985 1.8836 1.8406 2.3964 2.1915 9.2480 6.1457 6.2610 6.5835 6.6191 6.7000 6.9017 7.1214 7.2172 8.3404 8.4132 9.2242 9.3968 9.6067 0.4460 7.9011 6.3629 2.0031 8.4183 1.3961 34.4768 0.4826 67.9768 1.5717 4.5171 12.9249 5.2062 63.7833 116.5669 82.9856 19.5136 216.0012 226.0583 17.4285 108.8736 4.3697 34.6298 2.4292 40.6583 10.8868 5.2441 3.1564 31.3680 73.4789 185.6613 124.8420 61.1877 0.1703 11.1505 9.1319 6.8191 25.2214 11.1637 11.0834 11.4218 15.2705 184.4295 28.9083 4.0622 35.2170 2.5755 203.5137 28.0329 404.6336 104.4707 87.2529 40.9840 24.8955 17.6039 26.3454 11.9358 5.3793 0.9207 6.5323 3.0062 11.9994 110.5612 0.2799 0.3429 1.1253 1.0934 0.2157 0.5046 4.3981 0.3089 5.5360 0.4812 0.6060 0.3608 1.6242 1.7382 4.3787 1.9620 0.6877 4.6905 6.9064 21.5927 0.2771 10.7626 4.0785 2.7212 4.2018 4.5165 8.0944 3.5207 5.5272 4.6109 2.2852 2.4232 3.5237 2.7913 19.9496 11.6631 7.4806 8.7504 6.5979 4.7683 3.1444 5.2046 7.7826 4.0317 12.8739 21.1192 15.9265 6.3196 10.8292 3.8763 122.2390 118.3392 61.7536 86.3383 54.6826 31.8770 53.6335 44.5927 98.0450 103.8915 77.1149 57.2596 110.2924 0.6837 0.7142 0.7392 0.7397 0.7393 0.7435 0.7326 0.1644 0.7433 0.7498 0.2242 0.5554 0.6767 0.7500 0.7439 0.4888 0.6352 0.3191 0.4807 0.0779 0.4697 0.4004 0.4937 0.5023 0.5971 0.4371 0.6556 0.7451 0.7489 0.5874 0.6423 0.7476 0.3431 0.6392 0.6419 0.6754 0.7488 0.7369 0.5844 0.6089 0.4123 0.7035 0.6976 0.7495 0.7460 0.7436 0.7185 0.7473 0.6346 0.5751 0.3243 0.3143 0.3945 0.1612 0.0592 0.6913 0.4149 0.5536 0.1296 0.1724 0.6899 0.6596 0.3213 0.8122 0.8333 0.8500 0.8504 0.8501 0.8529 0.8456 0.2823 0.8527 0.8570 0.3663 0.7141 0.8072 0.8571 0.8531 0.6567 0.7769 0.4838 0.6492 0.1446 0.6392 0.5718 0.6610 0.6687 0.7477 0.6083 0.7920 0.8539 0.8564 0.7401 0.7822 0.8556 0.5109 0.7799 0.7819 0.8063 0.8563 0.8485 0.7377 0.7570 0.5839 0.8260 0.8219 0.8568 0.8545 0.8529 0.8362 0.8553 0.7765 0.7302 0.4898 0.4783 0.5658 0.2776 0.1118 0.8175 0.5864 0.7127 0.2294 0.2941 0.8165 0.7949 0.4863 0.02 -0.09 0.06 -0.06 -0.07 -0.01 0.01 -0.09 0.05 0.06 -0.17 0.12 -0.07 -0.14 -0.05 0.05 -0.08 0.08 0.08 -0.13 0.14 -0.01 -0.10 0.05 0.02 0.09 0.06 0.01 -0.01 0.05 0.08 0.18 0.22 0.11 0.01 0.06 0.12 -0.01 0.09 0.17 0.05 0.11 -0.01 0.26 -0.13 0.11 0.45 -0.16 -0.16 0.23 -0.30 0.09 0.07 -0.05 0.14 0.14 -0.08 0.02 0.05 -0.09 -0.10 -0.05 -0.05 -0.10 -0.09 -0.03 -0.16 -0.07 -0.07 -0.01 0.01 0.12 0.00 0.00 0.07 -0.12 0.08 0.02 -0.21 0.15 -0.03 -0.16 0.12 0.12 -0.06 -0.02 0.12 -0.08 -0.03 0.22 -0.15 -0.07 0.07 -0.05 0.02 -0.14 -0.13 0.11 -0.23 0.01 -0.04 -0.25 0.01 0.02 0.04 -0.14 -0.09 0.08 0.10 0.15 0.16 0.04 -0.08 -0.05 0.10 -0.17 -0.13 0.01 -0.04 0.02 0.15 -0.01 -0.23 0.25 -0.01 -0.41 -0.01 -0.02 -0.29 -0.01 -0.04 0.05 0.04 0.04 0.05 0.05 0.02 0.02 0.06 0.04 0.06 -0.04 0.07 0.01 0.05 0.02 0.05 0.03 0.02 0.05 0.06 0.02 0.04 0.03 0.05 0.01 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0.99993 asymmetric 1 0.07849 0.04929 0.03587 1.63551 1.02708 0.74741 563351.6 75.01 120.13 146.61 190.77 240.93 279.36 303.93 359.66 438.15 498.59 529.56 666.56 708.56 782.58 828.18 902.59 961.35 999.13 1088.70 1137.71 1253.14 1335.91 1348.99 1428.49 1490.23 1523.96 1628.40 1651.25 1668.97 1692.53 1788.43 1831.00 1960.91 1990.76 2005.40 2098.57 2112.64 2120.31 2200.60 2212.61 2232.99 2248.35 2320.52 2392.27 2404.13 2409.39 2441.21 2640.49 2655.62 2719.65 4484.78 4529.11 4616.48 4667.50 4707.57 4719.96 4772.56 4793.34 5292.22 5318.55 5435.66 5479.41 5628.17 0.214569 0.225583 0.226528 0.177664 -506.940269 -506.929255 -506.928311 -506.977174 141.556 39.706 102.842 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 29.927 139.778 33.745 32.046 1 0.596 1.977 4.735 2 0.600 1.961 3.807 3 0.604 1.948 3.418 4 0.613 1.921 2.908 5 0.624 1.883 2.464 6 0.635 1.848 2.188 7 0.643 1.824 2.033 8 0.663 1.763 1.731 9 0.695 1.665 1.392 10 0.725 1.582 1.182 11 0.741 1.538 1.088 12 0.821 1.332 0.757 13 0.848 1.267 0.677 14 0.899 1.153 0.557 15 0.932 1.084 0.494 0.190737e-81 -81.719565 -188.166252 0.944624e+17 16.975259 39.086979 0.351155e-95 -95.454501 -219.792111 1 0.396425e+01 0.598161 1.377317 2 0.246522e+01 0.391856 0.902282 3 0.201331e+01 0.303910 0.699779 4 0.153654e+01 0.186543 0.429532 5 0.120448e+01 0.080800 0.186048 6 0.102922e+01 0.012506 0.028797 7 0.939758e+00 -0.026984 -0.062133 8 0.780760e+00 -0.107483 -0.247488 9 0.622892e+00 -0.205588 -0.473383 10 0.533601e+00 -0.272783 -0.628107 11 0.495298e+00 -0.305134 -0.702596 12 0.366141e+00 -0.436352 -1.004737 13 0.335954e+00 -0.473720 -1.090780 14 0.290203e+00 -0.537298 -1.237174 15 0.265893e+00 -0.575294 -1.324663 0.173909e+04 3.240323 7.461119 1 0.449566e+01 0.652793 1.503112 2 0.301542e+01 0.479347 1.103738 3 0.257446e+01 0.410687 0.945642 4 0.211584e+01 0.325484 0.749454 5 0.180414e+01 0.256269 0.590082 6 0.164424e+01 0.215965 0.497278 7 0.156449e+01 0.194374 0.447562 8 0.142714e+01 0.154466 0.355671 9 0.129875e+01 0.113524 0.261399 10 0.123125e+01 0.090347 0.208032 11 0.120379e+01 0.080551 0.185475 12 0.111973e+01 0.049111 0.113083 13 0.110238e+01 0.042333 0.097474 14 0.107812e+01 0.032665 0.075215 15 0.106630e+01 0.027881 0.064197 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.774566e+06 5.889059 13.560058 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7237 -1.4954 0.8994 3.2348 -53.0347 -53.3749 -63.1038 -1.3557 2.2495 0.9663 3.4697 3.1296 -6.5993 -1.3557 2.2495 0.9663 -9.1122 32.9171 -1.8464 -1.8829 -18.3762 -1.4159 -7.6342 -1.9057 5.4059 6.0937 -983.9194 -518.6931 -219.1972 15.3256 58.1914 34.8886 6.2493 10.9833 4.4114 -287.0736 -217.2150 -152.9581 1.2608 17.3092 -5.2118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL006 CPYE 2010-05-16T00:00:00.000 1 NCOOHEt2NH2NH2_C1_1 0 1 C5N1=1.33612988 C1N=1.4625844 H1AC=1.07781437 H1BC=1.08181287 C2N=1.46376357 H2AC=1.07750869 H2BC=1.07997926 C3C=1.53163178 H3AC=1.0892771 H3BC=1.08040923 C4C=1.53560807 H4AC=1.09170929 H4BC=1.08449974 N2C=1.47377352 H2NAN=1.0027992 H2NBN=1.00434223 N3C=1.46441332 H3NAN=1.00160842 H3NBN=1.002446 O1C=1.21940334 O2C=1.36513736 H1O=0.96588594 C1NH=122.14700687 H1ACN=109.26937761 H1BCN=107.85391492 C2NH=118.02954018 H2ACN=107.69358704 H2BCN=107.57297204 C3CN=111.55745111 H3ACC=109.13177678 H3BCC=107.66970926 C4CN=112.19294239 H4ACC=107.11220849 H4BCC=109.60702606 N2CC=110.3935094 H2NANC=114.31841156 H2NBNC=113.69209917 N3CC=110.05345321 H3NANC=114.95545921 H3NBNC=114.45181075 O1CN=126.7622424 O2CN=112.23018135 H1OC=110.04891226 C1NHX=88.56277699 H1ACNH=327.02043749 H1BCNH=209.23343388 H2ACNH=-144.73299941 H2BCNH=-27.62167375 C3CNH=88.685738 H3ACCN=190.89321009 H3BCCN=-52.36573403 C4CNH=92.4424166 H4ACCN=-177.4907564 H4BCCN=66.49230539 N2CCN=66.2349021 H2NANCC=210.80090996 H2NBNCC=81.54752658 N3CCN=-52.94004752 H3NANCC=-174.62163446 H3NBNCC=-40.52266107 O1CNX=88.56932686 O2CNO=178.47159558 H1OCO=-2.79049533 Version=AM64L-G03RevD.02 State=1-A HF=-507.1548382 RMSD=1.788e-09 RMSF=1.876e-05 ZeroPoint=0.2145693 Thermal=0.2255835 Dipole=-0.3755042,-0.6927779,-0.9993675 DipoleDeriv=-0.674513,-0.1072436,-0.0185858,-0.2055672,-0.8654788,0.0505337,-0.0139745,-0.1248831,-1.4517099,0.7511168,0.0813014,-0.0280476,0.1425806,1.6271409,-0.1845219,0.0139595,0.1143684,2.4811895,0.3170537,0.0918583,-0.0022013,0.0893904,0.5217822,0.2530469,0.0743786,0.2880213,0.3895059,0.0014277,0.0387459,-0.0553029,0.0349045,-0.0587603,0.0038462,-0.0653531,0.0236504,0.0515909,0.0040793,-0.0327339,0.0584697,-0.059272,0.0313123,0.0210942,0.0815,-0.0000106,-0.1052474,0.3144142,0.101953,-0.0290994,0.1177286,0.5218523,-0.2751333,-0.0785788,-0.238165,0.2305511,0.0378436,0.0007193,-0.0255003,0.0000035,0.0992965,0.0328706,-0.0619961,0.0227724,-0.0426577,0.0344306,0.0111374,0.0448686,0.0195401,-0.0332644,-0.0207562,0.0712808,-0.0631556,0.0417234,0.3007,-0.1386329,0.1603809,-0.0089263,0.4458741,0.0345883,0.1940763,-0.0602668,0.3182127,-0.0196141,0.0318573,-0.060216,0.0151247,-0.2634499,-0.0643208,-0.0509754,-0.0915468,-0.0449332,0.0018298,0.0163989,0.0802035,0.0330386,0.0567553,0.0162088,0.071927,0.0359135,-0.0589512,0.2133245,-0.0954241,0.1732513,0.0405628,0.4323945,0.0621125,0.1411488,-0.0532237,0.4612617,-0.034243,0.0082662,-0.0434204,-0.0102018,-0.2333017,0.141774,-0.0574394,0.1121015,-0.1098319,-0.0124253,0.0491337,0.0290833,0.0759882,-0.0540031,-0.1119145,0.0396161,-0.0925358,-0.1012573,-0.4859546,-0.1151463,-0.2022059,-0.0305868,-0.8489755,-0.0219861,-0.179837,0.0128304,-0.3352996,0.0157352,0.0333288,-0.0114328,-0.0901798,0.2975783,0.0429704,-0.0389795,0.0579453,0.1350399,0.1651638,0.0935596,0.0245405,0.0946239,0.2963558,-0.0568103,0.0133613,0.0236922,0.0263811,-0.4459174,0.040417,-0.1494721,0.0649909,-0.7759538,0.1355756,-0.139409,0.1123507,-0.5245257,0.0683384,-0.0929436,0.0010157,-0.219291,0.2699104,-0.0347985,0.01766,-0.0054357,0.1454105,0.175591,0.0720064,0.0076549,0.0892057,0.3383331,-0.1486254,-0.0289379,-0.0719215,0.1709684,-0.5818187,-0.0459528,0.0497811,-0.1175687,-1.083128,-0.2659529,-0.0175526,-0.3031063,-1.179184,-0.5684053,-0.0384765,0.0040869,-0.0670434,-1.0636227,0.5335309,0.0228261,0.3578006,-0.7980054,0.4218425,-0.0041294,-0.007852,-0.0090453,0.3413525,-0.1433322,-0.0087013,-0.0571958,0.2997681 Polar=58.455932,4.9423873,64.8631474,1.8661263,0.4081147,73.5594631 PolarDeriv=-0.207259,-0.2254827,-0.5077444,-0.6281038,-0.3142545,0.0130318,-0.333577,-0.4212931,-0.7154775,-0.6441719,1.8124025,-0.6045855,-0.5161206,-0.1807566,-0.7404677,0.1416382,-0.0754703,0.9305751,-0.0106394,-0.766774,0.3406805,-0.3146607,-0.0616742,-0.0889806,-0.881763,-0.1398058,-0.3837686,-0.277658,-1.1667519,1.2577015,0.5287766,-0.2622031,3.8377399,-0.3875134,-0.4799425,-3.6916346,3.0974082,3.5832308,0.3199883,2.9097103,2.5333191,-0.4894915,2.9118535,-1.0986481,-0.0835163,1.9974682,-1.3604631,-1.1179294,1.5846099,1.8758597,-2.8868406,-2.089353,0.3071787,1.7510665,2.9192045,-2.6112851,1.1549799,0.9387241,-0.6949473,0.5241525,-1.4363028,2.182151,-5.0081614,-0.6814974,1.286963,-0.0658144,0.7251013,-0.4541795,1.0668444,1.7120403,-1.0836067,2.1463599,2.4321632,-0.0452333,0.6270193,-2.4294259,-0.4175438,0.8604684,0.1230789,1.6044376,1.0429159,-0.2422782,-1.4075141,-0.2606784,-1.5623956,-0.5234546,-0.3868731,2.1897105,-0.0998435,-5.3467647,-2.9949539,-2.8814786,-0.0387277,2.4505583,1.6327035,1.2659686,-1.7681918,1.2689528,1.4940778,1.5669048,-2.3055782,1.0066543,1.7672593,1.0832064,-3.4039563,2.4341755,-0.8803367,0.9487298,-3.1769937,-0.3051617,-1.1258507,-2.612204,-0.4866369,-1.2116751,-0.3898079,-2.1277219,-0.9887124,-0.1224991,-1.4282231,0.2620108,-1.9307133,-0.341423,-0.1698557,-2.5165818,0.4144994,-4.7161989,-2.0503384,2.2464775,-0.6788212,0.8106185,-0.546889,-0.4428618,1.1713769,-1.6551071,4.2466608,-0.6224169,1.7335668,0.0668886,0.7034991,-0.4109798,1.3676932,-1.5109827,0.9224489,2.211923,-3.9734399,-2.5682393,-2.286902,-2.5290258,-1.9292062,1.3767035,-3.65686,0.2289719,4.9203949,-1.9275627,2.6151757,-0.9284275,-0.7090623,-1.3275668,1.767984,2.4322076,0.5188487,-2.8367677,0.3991449,-2.5348295,0.2646069,-0.6137459,-0.1677167,-0.2315455,-0.2563937,-0.2682085,-10.40318,-0.2624392,-2.3466224,-0.733583,-0.2427972,-0.2859634,-1.8295469,-0.671639,-3.1072271,-1.75948,-2.249523,-0.087226,-0.3332838,2.6233423,0.7306805,-0.7832443,0.4290485,-1.1593115,-1.2781828,0.4972117,1.3228209,0.0044154,1.3878517,0.6028917,0.2849511,-1.8788753,-0.5313526,5.2771627,3.7261279,2.6312359,1.4010109,-1.2954474,-2.4797249,-0.6379508,2.8877566,0.0589788,-2.7934313,-1.2153386,3.9484458,0.5497181,-2.3422442,-2.269818,4.5746152,-2.042486,-0.2555729,1.5485265,-0.8035031,2.182418,0.0954414,-1.465202,0.4928706,-0.3892639,0.2855869,0.4089359,8.4038615,0.2453664,-3.8493566,1.5898799,-0.0133129,0.3855972,-2.3961226,0.0305946,3.5082827,-3.8447535,2.0465295,-1.8472523,0.1740626,-1.9306011,0.3387305,1.3660748,-1.2295303,0.8256302,-2.7528939,0.4525873,-2.6017091,-1.0262025,-0.4138651,0.4810262,-1.3210867,1.857022,-1.8776958,-4.5396217,6.7419371,1.361706,0.7884652,0.5012052,0.6777505,-1.4372927,2.9696447,-0.3616586,3.2910442,1.3128595,-0.8071967,2.9739554,-1.0883857,0.4047507,-0.2397596,-0.8384917,1.1616048,5.2073592,-10.4331737,0.8716026,0.0962462,-0.9910732,0.1771303,-0.5213996,-0.7155197,-1.8625613,0.0739606,-0.1924968,0.06535,-0.3104963,0.3117191,-0.2907668,0.2364548,-1.7448088,-0.1445592,-0.655744,-0.3322005,-0.1741733,0.2257467,-1.7973963,-0.3480104,0.5319788,-0.2742499,0.2826417,-0.2047824,-0.1965381,-1.7261468,-1.3436599,-0.3391841,0.199702,0.2079279,-0.1787895,0.2526834,-8.7698838,-4.0316614,-2.903607,-0.7827879,0.6776197,0.7195597,1.9704074,-4.6997528,-0.754889,-2.0996203,-0.2626005,0.1272516,-2.4991838,2.289858,0.9577852,-0.4882454,2.4826662,-1.0183656,-0.304286,9.8880002,2.7341309,0.4679482,0.7384728,0.2479943,0.1587707,3.0604031,3.1232082,1.8060526,0.2877291,0.2691955,0.2957938,-0.671746,-0.1940662,-0.0258449,1.4831315,0.839823,-0.1309087,-1.2529218,0.2713565,-0.2641427,1.3573153,0.1773106,-1.4338381,0.6538617,-0.5221848,1.0484377,-0.0793659,1.8234934,1.5888825,0.7726981,0.4067768,0.0812311,-0.8413323,0.8795747,4.6786635,0.5855717,2.5258215,0.2640524,2.2837635,-0.2000894,-0.2289496,0.7556045,0.782296,5.5605014,0.2953274,2.0090627,4.7016029,0.0848671,0.112466,0.2121376,0.1553822,2.8797936,8.083706,-0.3276394,-0.9425032,-0.2669118,-0.576948,-0.0058531,-0.4229722,0.4693939,-0.402194,-4.5870564,0.067926,0.7318997,-6.0837421,-0.2160278,-0.0646184,-1.0254037,-0.172463,0.8928713,-6.0220954,0.0081599,-0.5147337,0.0649238,1.8925038,-0.0755034,0.2519091,-0.0756603,0.0073798,-0.5891239,0.0034828,1.2539344,0.6767995,-0.1103854,0.0957343,1.2764241,-0.045252,-3.0236362,9.8340669 HyperPolar=4.5266345,11.8596372,23.5534561,-16.6195263,-13.893345,-14.6502052,-63.5321559,-12.377579,-19.4030231,42.7284658 PG=C01 [X(C5H13N3O2)] NImag=0 1 C5N1 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 H3NBN 13 H3NBNC 7 H3NBNCC 0 2 O1C 1 O1CN 3 O1CNX 0 2 O2C 1 O2CN 22 O2CNO 0 23 H1O 2 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0383,.0601,.0101;.459,1.2754,-.2367;-1.1142,-.159,.9764;-1.0202,.5523,1.7807;-.9973,-1.1547,1.3828;.5689,-1.0833,-.6729;-.2157,-1.7891,-.8907;.9826,-.7249,-1.6039;-2.4931,-.0263,.323;-3.2557,-.0027,1.1004;-2.5205,.9213,-.1953;1.6859,-1.7298,.1592;2.1077,-2.5376,-.4419;1.2619,-2.1801,1.05;-2.7041,-1.1081,-.6553;-3.2903,-.8566,-1.4291;-2.9989,-1.9745,-.2416;2.6605,-.7153,.5657;3.4668,-1.0708,1.0419;2.8788,-.0417,-.1438;1.3832,1.5478,-.9842;-.2143,2.2551,.4345;.1835,3.1159,.2507; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NCOOHEt2NH2NH2_C1_1 #N hf/6-31g* FOpt=(CalcFC,z-matrix) Freq geom=allcheck guess=read 1/10=4,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 73 126 Berny optimization. local minimum Step number 8 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00652 0.00722 0.00914 0.01348 0.01580 0.01786 0.02955 0.06455 0.07284 0.08966 0.12787 0.15631 0.16533 0.16950 0.17370 0.17917 0.18361 0.18954 0.19112 0.20152 0.20344 0.22833 0.24970 0.25760 0.27611 0.28334 0.29138 0.29309 0.32523 0.33007 0.34950 0.35447 0.36149 0.36661 0.36882 0.37826 0.38808 0.39177 0.39682 0.39895 0.40648 0.42222 0.42489 0.43616 0.44696 0.46197 0.46666 0.48673 0.49444 0.50878 0.51092 0.51326 0.51517 0.52466 0.54237 0.54901 0.55660 0.57083 0.60276 0.68678 0.79963 0.91899 1.22183 -1.00987970e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000023 0.001114 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.955873e-08 Optimization completed. -- Stationary point found. 1 1.6355147 1.0270824 0.7474131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0724 AuxInfo=1/0/N:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0307,.072,-.0446;.4221,1.3229,-.2276;-1.072,-.2401,.9218;-.9603,.3919,1.7909;-.9128,-1.2602,1.2525;.6458,-1.0088,-.7421;-.0999,-1.7295,-1.0489;1.0849,-.5946,-1.6368;-2.4874,-.101,.369;-3.1867,-.1534,1.2065;-2.5938,.8821,-.0716;1.727,-1.7015,.0869;2.1913,-2.4502,-.5604;1.274,-2.2456,.9111;-2.7538,-1.0967,-.6589;-3.5706,-.8581,-1.1862;-2.9237,-1.9952,-.2485;2.6636,-.7456,.6463;3.4266,-1.2111,1.097;3.0394,-.1471,-.0634;1.3175,1.6512,-.9585;-.2526,2.2315,.4857;.1457,3.0723,.2922; 1.6168590 1.0147738 0.7394459 -20.59911 -20.51281 -15.57902 -15.54290 -15.51558 -11.39036 -11.25777 -11.25181 -11.24543 -11.24008 -1.44614 -1.33099 -1.24832 -1.17277 -1.15110 -1.00405 -0.97362 -0.86221 -0.84670 -0.76843 -0.71272 -0.69324 -0.66871 -0.66224 -0.64125 -0.61807 -0.61287 -0.58834 -0.58591 -0.56601 -0.55087 -0.53124 -0.51468 -0.50542 -0.49794 -0.46802 -0.43101 -0.39305 -0.35988 -0.35561 0.21781 0.23504 0.24181 0.25156 0.27373 0.28842 0.29331 0.30680 0.32439 0.32887 0.33977 0.34734 0.35998 0.37133 0.38489 0.39503 0.42551 0.43351 0.45493 0.47045 0.49829 0.55835 0.64512 0.71533 0.72763 0.74682 0.78053 0.78329 0.80189 0.81147 0.84539 0.85970 0.86917 0.90171 0.92588 0.95132 0.98327 0.99150 0.99808 1.02406 1.04853 1.07273 1.08580 1.09522 1.11796 1.12529 1.14965 1.15088 1.16506 1.18552 1.20339 1.21037 1.21778 1.22947 1.23674 1.24145 1.25220 1.25872 1.27631 1.27906 1.28890 1.31920 1.35013 1.38593 1.40730 1.43082 1.50159 1.51643 1.57522 1.60130 1.63268 1.67102 1.68428 1.73667 1.75887 1.82338 1.85329 1.90760 1.93436 1.97437 2.01726 2.03148 2.05211 2.10205 2.12022 2.12491 2.14551 2.17638 2.19922 2.24010 2.25541 2.27276 2.32171 2.33852 2.34471 2.36083 2.37638 2.41158 2.41265 2.43796 2.48260 2.52851 2.53613 2.58373 2.64003 2.67663 2.71782 2.73754 2.74406 2.77032 2.81616 2.84853 2.88411 2.90595 2.91392 2.99052 2.99629 3.04377 3.07090 3.08072 3.10579 3.12337 3.14883 3.35273 3.52510 3.61328 4.22376 4.25166 4.34337 4.49870 4.66946 4.71459 4.80747 4.92777 4.94016 4.98992 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.655701 1.038731 -0.104964 0.208162 0.171131 -0.157556 0.211008 0.209528 -0.122298 0.144944 0.185500 -0.090502 0.135354 0.148831 -0.879431 0.352238 0.340126 -0.902844 0.340764 0.380720 -0.668487 -0.759623 0.474368 0.00000 -2.7489 -1.6092 1.0769 3.3624 -53.9020 -53.7132 -62.8902 -1.5820 2.3383 1.1358 2.9331 3.1220 -6.0551 -1.5820 2.3383 1.1358 -6.5447 31.7833 -1.7764 -3.2368 -17.1958 -1.1006 -7.5239 -2.1441 6.5427 5.1871 -1013.6197 -525.6881 -225.7293 12.3963 57.4757 31.4637 8.7340 10.7807 4.1856 -290.0923 -216.7844 -155.0607 -1.0382 15.5433 -5.8530 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 8 8 1 -0.000635380 0.001682135 -0.002120669 -0.001282520 0.001121207 0.031193897 -0.009118133 0.004391838 0.003168554 0.001731481 -0.000484834 -0.001212297 0.001761070 0.000128708 -0.000154456 0.010025217 -0.003780136 0.005174240 -0.000038875 0.001190511 -0.000945310 -0.001346694 -0.000417334 -0.001173739 -0.002927609 0.009602663 -0.010610812 -0.000532630 -0.000707275 -0.000294986 -0.002386452 -0.000918758 -0.000477591 0.000753059 0.002058337 0.014456251 0.000706541 0.000423488 -0.000324370 0.001957823 0.000023401 -0.000740154 0.007014579 -0.000802255 0.008998567 0.004769133 -0.005276494 -0.003779338 -0.004575705 -0.003514258 0.005189887 -0.003357303 -0.009296855 -0.009902259 -0.006538778 0.003570319 0.000625681 0.004164473 0.004112601 -0.005619135 -0.001616642 -0.025780998 -0.018514048 0.001546908 0.015188266 0.005712659 -0.000073563 0.007485721 -0.018650574 0.031193897 0.007560622 9 -509.988266838 0.0000 PT2721.300S 2010-05-16T23:40:17.000 -20.59997 -20.51151 -15.57541 -15.54341 -15.52576 -11.38536 -11.25676 -11.24834 -11.24527 -11.24122 -1.46433 -1.34100 -1.25008 -1.18355 -1.16727 -1.00582 -0.97543 -0.86430 -0.84742 -0.77163 -0.71451 -0.69545 -0.67366 -0.66111 -0.64932 -0.62371 -0.61592 -0.59260 -0.59013 -0.57019 -0.55122 -0.53551 -0.51476 -0.50404 -0.49492 -0.46953 -0.43301 -0.39678 -0.37618 -0.35842 0.21619 0.23527 0.24440 0.25625 0.26833 0.28989 0.29712 0.30443 0.32220 0.32562 0.33636 0.34408 0.35399 0.36907 0.39113 0.39443 0.42864 0.44008 0.45766 0.47866 0.50137 0.56301 0.64949 0.71908 0.72117 0.74023 0.78071 0.78432 0.80088 0.81026 0.84001 0.86269 0.87463 0.90366 0.93477 0.96034 0.98387 0.99921 1.00757 1.02127 1.04876 1.06747 1.08069 1.09169 1.11554 1.12397 1.14268 1.14625 1.16502 1.18264 1.20028 1.20774 1.21984 1.23255 1.23666 1.24692 1.25189 1.25624 1.26548 1.27450 1.28982 1.30986 1.35050 1.37627 1.40130 1.45082 1.48213 1.49315 1.59059 1.59696 1.63949 1.67662 1.69637 1.72735 1.76261 1.81535 1.85156 1.89990 1.91047 1.97053 2.00929 2.03321 2.04125 2.09800 2.11153 2.11877 2.14434 2.18455 2.19430 2.24746 2.25394 2.28058 2.30071 2.33764 2.35765 2.37133 2.38467 2.42084 2.43231 2.45868 2.46987 2.51332 2.57331 2.61762 2.64461 2.67937 2.72852 2.73506 2.74542 2.78559 2.83470 2.86383 2.88441 2.91108 2.92707 2.98626 3.00770 3.06322 3.08353 3.09619 3.11555 3.13200 3.16909 3.36815 3.56427 3.63250 4.21593 4.23991 4.35267 4.49645 4.66887 4.72043 4.81857 4.92772 4.94292 4.99423 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.659880 1.024940 -0.108640 0.204391 0.168131 -0.150119 0.201105 0.211564 -0.132146 0.137683 0.183961 -0.116455 0.135342 0.151050 -0.846510 0.344032 0.330782 -0.856021 0.335190 0.357659 -0.653970 -0.734967 0.472882 0.00000 76.085 2.613 77.401 -3.312 -0.247 62.458 61.736 3.200 67.738 -4.240 -1.547 60.110 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2630 -2.0104 1.2631 3.2800 -51.4471 -53.8755 -64.4806 -2.6304 0.7455 0.9340 5.1540 2.7256 -7.8795 -2.6304 0.7455 0.9340 -8.9952 28.8050 0.4360 -3.4088 -20.2977 -1.9134 -3.6274 -1.1823 7.9803 6.1014 -967.0775 -537.7100 -234.0764 5.9367 53.6189 23.8495 10.2778 1.7042 1.3949 -291.2180 -231.3643 -157.3321 -3.5332 17.4057 -8.9545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL006 CPYE 2010-05-16T00:00:00.000 1 NCOOHEt2NH2NH2_C1_1 0 1 C5N1=1.34285529 C1N=1.45458931 H1AC=1.08029751 H1BC=1.0840855 C2N=1.45340736 H2AC=1.0814395 H2BC=1.07933864 C3C=1.52590507 H3AC=1.09228351 H3BC=1.08254016 C4C=1.52845356 H4AC=1.09318502 H4BC=1.08650706 N2C=1.45560846 H2NAN=1.00111438 H2NBN=1.00227248 N3C=1.45055114 H3NAN=1.00096961 H3NBN=1.00154519 O1C=1.2015358 O2C=1.33768914 H1O=0.95027866 C1NH=122.12677771 H1ACN=109.56962223 H1BCN=107.42055549 C2NH=118.06187285 H2ACN=108.10557802 H2BCN=107.56577516 C3CN=113.81542804 H3ACC=108.15797091 H3BCC=108.74518898 C4CN=113.95272042 H4ACC=106.83749309 H4BCC=110.08594793 N2CC=111.29934182 H2NANC=110.98981671 H2NBNC=110.80012294 N3CC=111.54845233 H3NANC=111.05605989 H3NBNC=111.26781744 O1CN=126.06316386 O2CN=112.95177456 H1OC=106.32219707 C1NHX=86.80499746 H1ACNH=324.33456132 H1BCNH=208.61095838 H2ACNH=-142.83420493 H2BCNH=-26.99661899 C3CNH=87.32031471 H3ACCN=191.38702808 H3BCCN=-52.72624334 C4CNH=94.73535616 H4ACCN=-177.05950356 H4BCCN=67.73871567 N2CCN=66.63091293 H2NANCC=195.23554609 H2NBNCC=76.60890678 N3CCN=-51.95986707 H3NANCC=-173.38366139 H3NBNCC=-52.88959406 O1CNX=89.57623964 O2CNO=178.74219013 H1OCO=-1.60206264 Version=AM64L-G03RevD.02 State=1-A HF=-509.9882668 RMSD=3.478e-09 RMSF=1.397e-05 Thermal=0. Dipole=-0.116542,-0.6567313,-1.1047262 PG=C01 [X(C5H13N3O2)] 1 C5N1 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 H3NBN 13 H3NBNC 7 H3NBNCC 0 2 O1C 1 O1CN 3 O1CNX 0 2 O2C 1 O2CN 22 O2CNO 0 23 H1O 2 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.3429;.0687,-1.2299,-.7735;.7028,-1.9419,-.2656;.5516,-.9946,-1.7151;.0715,1.2806,-.6837;-.5535,1.2265,-1.5646;-.3548,2.0242,-.0279;-1.2926,-1.8633,-1.0459;-1.1275,-2.8667,-1.4446;-1.8172,-1.9782,-.106;1.4889,1.6955,-1.0774;1.4141,2.6878,-1.5301;1.8708,1.0331,-1.8492;-2.0988,-1.0271,-1.9232;-3.0592,-1.3091,-1.9044;-1.79,-1.1066,-2.8733;2.396,1.6314,.0527;3.2938,2.0048,-.1852;2.0407,2.1482,.8336;.0072,.9713,2.0502;-.0361,-1.2313,1.8645;-.0263,-1.1218,2.8084; 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 NCOOHEt2NH2NH2_C1_1 Z-Matrix taken from the checkpoint file: NCOOHEt2NH2NH2_C1_1.chk Charge = 0 Multiplicity = 1 N C,1,C5N1 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 H,19,H3NBN,13,H3NBNC,7,H3NBNCC,0 O,2,O1C,1,O1CN,3,O1CNX,0 O,2,O2C,1,O2CN,22,O2CNO,0 H,23,H1O,2,H1OC,22,H1OCO,0 Variables: C5N1=1.34285529 C1N=1.45458931 H1AC=1.08029751 H1BC=1.0840855 C2N=1.45340736 H2AC=1.0814395 H2BC=1.07933864 C3C=1.52590507 H3AC=1.09228351 H3BC=1.08254016 C4C=1.52845356 H4AC=1.09318502 H4BC=1.08650706 N2C=1.45560846 H2NAN=1.00111438 H2NBN=1.00227248 N3C=1.45055114 H3NAN=1.00096961 H3NBN=1.00154519 O1C=1.2015358 O2C=1.33768914 H1O=0.95027866 C1NH=122.12677771 H1ACN=109.56962223 H1BCN=107.42055549 C2NH=118.06187285 H2ACN=108.10557802 H2BCN=107.56577516 C3CN=113.81542804 H3ACC=108.15797091 H3BCC=108.74518898 C4CN=113.95272042 H4ACC=106.83749309 H4BCC=110.08594793 N2CC=111.29934182 H2NANC=110.98981671 H2NBNC=110.80012294 N3CC=111.54845233 H3NANC=111.05605989 H3NBNC=111.26781744 O1CN=126.06316386 O2CN=112.95177456 H1OC=106.32219707 C1NHX=86.80499746 H1ACNH=324.33456132 H1BCNH=208.61095838 H2ACNH=-142.83420493 H2BCNH=-26.99661899 C3CNH=87.32031471 H3ACCN=191.38702808 H3BCCN=-52.72624334 C4CNH=94.73535616 H4ACCN=-177.05950356 H4BCCN=67.73871567 N2CCN=66.63091293 H2NANCC=195.23554609 H2NBNCC=76.60890678 N3CCN=-51.95986707 H3NANCC=-173.38366139 H3NBNCC=-52.88959406 O1CNX=89.57623964 O2CNO=178.74219013 H1OCO=-1.60206264 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) 0.00615 0.00739 0.00881 0.01246 0.01346 0.01500 0.03300 0.06558 0.09044 0.09415 0.12259 0.16022 0.16632 0.17812 0.18732 0.18998 0.19214 0.19302 0.19394 0.20352 0.20601 0.22205 0.24077 0.25974 0.28189 0.28898 0.29704 0.30114 0.33237 0.33497 0.35131 0.35378 0.35880 0.36815 0.37015 0.37441 0.38719 0.39128 0.39508 0.40031 0.40624 0.42307 0.42807 0.44685 0.45455 0.46558 0.47662 0.48416 0.49812 0.50882 0.51617 0.51804 0.51869 0.54076 0.54782 0.56348 0.56607 0.57819 0.59188 0.60314 0.79118 0.99772 1.24694 Angle between quadratic step and forces= 69.06 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000023 0.001089 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.506544e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.342855 0.000000 1.454589 2.448796 0.000000 2.082199 2.617674 1.080298 0.000000 2.057976 3.262656 1.084085 1.738206 0.000000 1.453407 2.398317 2.512098 3.310241 2.543767 0.000000 2.063691 3.203787 2.654645 3.647572 2.485429 1.081440 0.000000 2.055297 2.470291 3.365275 4.111642 3.575203 1.079339 1.742837 0.000000 2.497339 3.293788 1.525905 2.144003 2.145597 3.446119 3.219075 4.126604 0.000000 3.402412 4.154457 2.135485 2.365467 2.529326 4.383669 4.135065 5.150329 1.092284 0.000000 2.688233 3.051971 2.135874 2.525334 3.027878 3.810526 3.740952 4.261905 1.082540 1.748478 0.000000 2.500463 3.308946 3.266143 3.808922 2.919261 1.528454 2.151405 2.146814 4.516954 5.272060 5.036840 0.000000 3.400720 4.180607 4.210818 4.851678 3.786570 2.121130 2.451071 2.413716 5.317225 6.108981 5.851515 1.093185 0.000000 2.826110 3.841442 3.086444 3.566881 2.422772 2.158082 2.448602 3.041941 4.363664 4.935815 5.070306 1.086507 1.745996 0.000000 3.026304 4.015821 2.461866 3.381353 2.658787 3.401705 2.755976 3.993016 1.455608 2.134663 2.070255 4.582521 5.127890 4.473012 0.000000 3.833996 4.649472 3.326972 4.151973 3.629424 4.242396 3.581038 4.684726 2.040831 2.523666 2.285728 5.513357 6.010487 5.458409 1.001114 0.000000 3.561563 4.712215 2.806962 3.702993 2.614787 3.736030 2.947042 4.467484 2.039484 2.361850 2.901493 4.672069 5.144672 4.362169 1.002272 1.609553 0.000000 2.899179 3.172854 3.779770 3.966996 3.663765 2.463513 3.388099 2.779936 5.198657 5.906836 5.550278 1.450551 2.141299 2.061835 5.583482 6.498987 5.794917 0.000000 3.860374 4.147656 4.605560 4.721896 4.342454 3.340094 4.160520 3.652044 6.061197 6.698215 6.480161 2.036998 2.410046 2.395452 6.425971 7.368755 6.538483 1.000970 0.000000 3.077975 3.006406 4.228880 4.441523 4.311671 2.633001 3.651093 2.548713 5.543950 6.354299 5.726504 2.039884 2.504099 2.910286 5.900626 6.742310 6.245701 1.001545 1.621291 0.000000 2.268611 1.201536 3.580838 3.785952 4.282370 2.752082 3.666929 2.357555 4.394320 5.313316 4.083688 3.535758 4.212356 4.322311 4.920972 5.499274 5.638108 3.183132 4.106898 2.645830 0.000000 2.234647 1.337689 2.640119 2.364007 3.635287 3.579688 4.250570 3.779004 3.232457 3.849177 2.759146 4.421135 5.383778 4.749267 4.317718 4.832173 5.053586 4.170497 5.075593 4.098378 2.210753 0.000000 3.024273 1.845790 3.584830 3.264023 4.562087 4.239780 4.991597 4.248517 4.124224 4.727122 3.526241 5.033132 5.950620 5.471392 5.166427 5.607540 5.949210 4.587140 5.455278 4.343413 2.226413 0.950279 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0307,.072,-.0446;.4221,1.3229,-.2276;-1.072,-.2401,.9218;-.9603,.3919,1.7909;-.9128,-1.2602,1.2525;.6458,-1.0088,-.7421;-.0999,-1.7295,-1.0489;1.0849,-.5946,-1.6368;-2.4874,-.101,.369;-3.1867,-.1534,1.2065;-2.5938,.8821,-.0716;1.727,-1.7015,.0869;2.1913,-2.4502,-.5604;1.274,-2.2456,.9111;-2.7538,-1.0967,-.6589;-3.5706,-.8581,-1.1862;-2.9237,-1.9952,-.2485;2.6636,-.7456,.6463;3.4266,-1.2111,1.097;3.0394,-.1471,-.0634;1.3175,1.6512,-.9585;-.2526,2.2315,.4857;.1457,3.0723,.2922; 1.6168590 1.0147738 0.7394459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -509.988266838 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT2022.200S 2010-05-17T00:15:02.000 -20.59997 -20.51151 -15.57541 -15.54341 -15.52576 -11.38536 -11.25676 -11.24834 -11.24527 -11.24122 -1.46433 -1.34100 -1.25008 -1.18355 -1.16727 -1.00582 -0.97543 -0.86430 -0.84742 -0.77163 -0.71451 -0.69545 -0.67366 -0.66111 -0.64932 -0.62371 -0.61592 -0.59260 -0.59013 -0.57019 -0.55122 -0.53551 -0.51476 -0.50404 -0.49492 -0.46953 -0.43301 -0.39678 -0.37618 -0.35842 0.21619 0.23527 0.24440 0.25625 0.26833 0.28989 0.29712 0.30443 0.32220 0.32562 0.33636 0.34408 0.35399 0.36907 0.39113 0.39443 0.42864 0.44008 0.45766 0.47866 0.50137 0.56301 0.64949 0.71908 0.72117 0.74023 0.78071 0.78432 0.80088 0.81026 0.84001 0.86269 0.87463 0.90366 0.93477 0.96034 0.98387 0.99921 1.00757 1.02127 1.04876 1.06747 1.08069 1.09169 1.11554 1.12397 1.14268 1.14625 1.16502 1.18264 1.20028 1.20774 1.21984 1.23255 1.23666 1.24692 1.25189 1.25624 1.26548 1.27450 1.28982 1.30986 1.35050 1.37627 1.40130 1.45082 1.48213 1.49315 1.59059 1.59696 1.63949 1.67662 1.69637 1.72735 1.76261 1.81535 1.85156 1.89990 1.91047 1.97053 2.00929 2.03321 2.04125 2.09800 2.11153 2.11877 2.14434 2.18455 2.19430 2.24746 2.25394 2.28058 2.30071 2.33764 2.35765 2.37133 2.38467 2.42084 2.43231 2.45868 2.46987 2.51332 2.57331 2.61762 2.64461 2.67937 2.72852 2.73506 2.74542 2.78559 2.83470 2.86383 2.88441 2.91108 2.92707 2.98626 3.00770 3.06322 3.08353 3.09619 3.11555 3.13200 3.16909 3.36815 3.56427 3.63250 4.21593 4.23991 4.35267 4.49645 4.66887 4.72043 4.81857 4.92772 4.94292 4.99423 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.659880 1.024940 -0.108640 0.204391 0.168131 -0.150119 0.201105 0.211564 -0.132146 0.137683 0.183961 -0.116455 0.135342 0.151050 -0.846510 0.344032 0.330782 -0.856021 0.335190 0.357659 -0.653970 -0.734967 0.472882 0.00000 75.970 2.407 76.483 -3.064 -0.150 62.256 61.536 2.927 67.237 -3.839 -1.368 59.684 -1.9687 -1.7652 -1.3619 0.0008 0.0013 0.0014 56.8639 73.8906 95.8218 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 56.8638 73.8906 95.8218 118.3087 141.8299 184.3545 241.0189 261.9792 299.7431 340.9243 375.2538 455.0703 501.5050 540.9237 588.7171 642.5144 659.1773 807.0542 874.7601 907.1431 920.3275 956.2354 962.1361 1019.5504 1062.3806 1098.7306 1159.3002 1175.1830 1194.3497 1215.2734 1267.1799 1308.3115 1387.4563 1391.5354 1410.8994 1455.4870 1473.6538 1480.9935 1532.9631 1561.0110 1576.7240 1583.0060 1626.3407 1642.3090 1654.1135 1668.5044 1669.9581 1834.4414 1839.6977 1959.1254 3132.2621 3142.8240 3216.3239 3242.5542 3276.1692 3278.5018 3308.7636 3329.5816 3728.6538 3738.1493 3813.9573 3827.1247 4089.4881 3.8700 3.2648 4.6714 7.0190 3.0230 2.1709 2.6669 1.2222 1.1909 4.2083 2.5894 2.0186 2.6718 2.7006 1.1617 3.2397 3.2604 2.6492 5.6727 1.5791 1.4522 2.4824 1.8811 1.7048 1.6488 1.4815 1.5233 2.4832 2.9472 2.3570 1.4429 1.8323 1.5265 1.6606 1.3457 1.2443 1.3366 1.4021 1.3509 1.3560 1.5103 1.5086 1.5949 1.1252 1.0937 1.3719 1.2775 1.1024 1.0941 7.6184 1.0750 1.0747 1.0878 1.0704 1.0684 1.0847 1.0992 1.1053 1.0516 1.0505 1.0932 1.0950 1.0655 0.0074 0.0105 0.0253 0.0579 0.0358 0.0435 0.0913 0.0494 0.0630 0.2882 0.2148 0.2463 0.3959 0.4656 0.2372 0.7880 0.8347 1.0166 2.5575 0.7656 0.7247 1.3374 1.0260 1.0441 1.0964 1.0537 1.2063 2.0205 2.4770 2.0510 1.3651 1.8478 1.7313 1.8946 1.5784 1.5531 1.7102 1.8118 1.8705 1.9468 2.2122 2.2274 2.4854 1.7881 1.7631 2.2502 2.0990 2.1858 2.1816 17.2281 6.2141 6.2545 6.6299 6.6308 6.7565 6.8694 7.0902 7.2195 8.6143 8.6485 9.3694 9.4495 10.4993 0.0138 5.7278 2.3724 5.4340 2.1795 14.3427 3.6309 34.3198 48.6633 5.4713 6.1761 5.3224 8.7421 51.6997 101.4069 45.6096 7.5524 10.3446 56.0735 117.4558 139.3178 21.6128 12.4807 29.1759 39.6543 39.8870 10.6688 4.0119 27.6404 7.5393 19.8911 281.0127 81.1871 23.9897 3.5952 9.9169 3.4496 30.4407 33.0579 19.9803 9.7094 6.6440 122.6821 24.4175 2.5480 102.1048 70.8048 87.8799 37.1749 630.5917 114.1336 102.3152 41.8716 39.0245 22.4984 41.2441 25.8481 14.1028 0.7595 2.4054 0.9147 3.6108 157.4207 0.1933 0.1482 0.4652 0.8796 0.2059 0.3127 0.6705 1.6287 2.2757 0.2303 0.6065 0.1236 0.9888 0.6957 2.3829 0.7038 0.9641 11.4354 0.3854 6.6076 4.8518 1.9092 7.6983 3.1138 6.8825 2.0609 2.3151 8.0519 3.7655 4.1538 1.7992 1.8325 3.2691 9.4970 8.2780 9.2359 5.8715 5.1387 1.7473 3.0709 5.3406 3.0705 7.2049 7.1954 14.6924 7.4359 9.0844 6.3499 8.1773 2.6356 120.0575 123.0270 51.6381 88.9164 84.7958 40.8926 49.9223 37.4344 102.0527 103.1892 85.8634 67.3411 71.1586 0.7394 0.6951 0.7410 0.7450 0.7306 0.7216 0.4173 0.7371 0.7497 0.7494 0.2287 0.5892 0.3811 0.7497 0.7462 0.3904 0.5915 0.0893 0.2197 0.1552 0.2145 0.5120 0.6313 0.7498 0.4010 0.7439 0.7029 0.5096 0.7065 0.7403 0.6389 0.6777 0.3766 0.5047 0.6411 0.6667 0.7483 0.7499 0.5798 0.7500 0.3940 0.4432 0.7159 0.7478 0.7409 0.6699 0.7493 0.7362 0.6769 0.3677 0.3153 0.3022 0.4887 0.1601 0.0500 0.6513 0.4260 0.7211 0.1219 0.1495 0.6624 0.6751 0.3001 0.8502 0.8201 0.8512 0.8539 0.8444 0.8383 0.5889 0.8487 0.8570 0.8567 0.3723 0.7415 0.5519 0.8569 0.8546 0.5616 0.7433 0.1639 0.3602 0.2687 0.3532 0.6773 0.7740 0.8570 0.5724 0.8531 0.8255 0.6752 0.8280 0.8507 0.7797 0.8079 0.5471 0.6708 0.7813 0.8000 0.8560 0.8571 0.7340 0.8571 0.5652 0.6142 0.8345 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-8.2E-4 -0.01057 0.99994 asymmetric 1 0.07760 0.04870 0.03549 1.61686 1.01477 0.73945 570489.4 81.81 106.31 137.87 170.22 204.06 265.24 346.77 376.93 431.26 490.51 539.91 654.74 721.55 778.27 847.03 924.43 948.41 1161.17 1258.58 1305.18 1324.14 1375.81 1384.30 1466.90 1528.53 1580.83 1667.97 1690.82 1718.40 1748.51 1823.19 1882.37 1996.24 2002.11 2029.97 2094.12 2120.26 2130.82 2205.59 2245.94 2268.55 2277.59 2339.94 2362.91 2379.90 2400.60 2402.69 2639.35 2646.91 2818.74 4506.62 4521.82 4627.57 4665.31 4713.67 4717.03 4760.57 4790.52 5364.69 5378.36 5487.43 5506.37 5883.85 0.217288 0.228199 0.229143 0.180219 -509.770979 -509.760068 -509.759124 -509.808048 143.197 38.729 102.970 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 29.961 141.419 32.767 32.140 1 0.596 1.975 4.563 2 0.599 1.966 4.047 3 0.603 1.952 3.538 4 0.608 1.934 3.128 5 0.615 1.911 2.779 6 0.631 1.861 2.284 7 0.658 1.778 1.795 8 0.669 1.742 1.649 9 0.692 1.674 1.418 10 0.720 1.594 1.208 11 0.746 1.523 1.058 12 0.813 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0.130788e+01 0.116567 0.268404 10 0.123912e+01 0.093113 0.214402 11 0.119548e+01 0.077542 0.178546 12 0.112517e+01 0.051218 0.117933 13 0.109759e+01 0.040440 0.093117 14 0.107934e+01 0.033160 0.076353 15 0.106199e+01 0.026120 0.060143 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.787943e+06 5.896495 13.577181 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2630 -2.0104 1.2631 3.2800 -51.4471 -53.8755 -64.4806 -2.6304 0.7455 0.9340 5.1540 2.7256 -7.8795 -2.6304 0.7455 0.9340 -8.9952 28.8050 0.4360 -3.4088 -20.2977 -1.9134 -3.6274 -1.1823 7.9803 6.1014 -967.0775 -537.7100 -234.0764 5.9367 53.6189 23.8495 10.2778 1.7042 1.3949 -291.2180 -231.3643 -157.3321 -3.5332 17.4057 -8.9545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL006 CPYE 2010-05-17T00:00:00.000 1 NCOOHEt2NH2NH2_C1_1 0 1 C5N1=1.34285529 C1N=1.45458931 H1AC=1.08029751 H1BC=1.0840855 C2N=1.45340736 H2AC=1.0814395 H2BC=1.07933864 C3C=1.52590507 H3AC=1.09228351 H3BC=1.08254016 C4C=1.52845356 H4AC=1.09318502 H4BC=1.08650706 N2C=1.45560846 H2NAN=1.00111438 H2NBN=1.00227248 N3C=1.45055114 H3NAN=1.00096961 H3NBN=1.00154519 O1C=1.2015358 O2C=1.33768914 H1O=0.95027866 C1NH=122.12677771 H1ACN=109.56962223 H1BCN=107.42055549 C2NH=118.06187285 H2ACN=108.10557802 H2BCN=107.56577516 C3CN=113.81542804 H3ACC=108.15797091 H3BCC=108.74518898 C4CN=113.95272042 H4ACC=106.83749309 H4BCC=110.08594793 N2CC=111.29934182 H2NANC=110.98981671 H2NBNC=110.80012294 N3CC=111.54845233 H3NANC=111.05605989 H3NBNC=111.26781744 O1CN=126.06316386 O2CN=112.95177456 H1OC=106.32219707 C1NHX=86.80499746 H1ACNH=324.33456132 H1BCNH=208.61095838 H2ACNH=-142.83420493 H2BCNH=-26.99661899 C3CNH=87.32031471 H3ACCN=191.38702808 H3BCCN=-52.72624334 C4CNH=94.73535616 H4ACCN=-177.05950356 H4BCCN=67.73871567 N2CCN=66.63091293 H2NANCC=195.23554609 H2NBNCC=76.60890678 N3CCN=-51.95986707 H3NANCC=-173.38366139 H3NBNCC=-52.88959406 O1CNX=89.57623964 O2CNO=178.74219013 H1OCO=-1.60206264 Version=AM64L-G03RevD.02 State=1-A HF=-509.9882668 RMSD=9.262e-10 RMSF=1.397e-05 ZeroPoint=0.2172879 Thermal=0.2281988 Dipole=-0.1165419,-0.6567313,-1.1047263 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Polar=65.0931371,5.7913334,71.6243229,2.0989129,0.8821432,77.992042 PolarDeriv=-0.2452846,-0.1932185,-0.6005923,-0.5028766,-0.4661166,0.0748256,-0.2863883,-0.3380095,-0.3870468,-0.5097739,1.0275621,-0.3054621,-0.7448853,-0.1221129,-0.9042735,-0.0607859,0.0262502,0.4543464,-0.0729803,-0.5467917,0.1931371,-0.0374104,0.0608609,-0.0345272,-0.8035168,-0.0775779,-0.4339713,-0.074077,-0.4655661,-0.1011074,0.7933544,-0.1937796,3.1364522,-0.2754441,-0.6449162,-3.2907945,1.6418055,3.4895522,0.3716656,2.1638514,2.5501692,-0.8241514,3.1030726,-1.1749939,0.0441306,2.143735,-0.9374575,-0.8501783,1.332887,2.0706953,-2.2224294,-2.3485396,-0.0929074,2.0403299,3.1039336,-2.4875082,1.5109281,0.964686,-0.6546698,0.5941058,-1.725457,2.2393897,-4.5019796,-0.7708376,1.0572407,-0.1929686,0.8227572,-0.549652,1.1915007,1.6291198,-0.9237994,1.8655337,2.2220928,0.0780461,0.5975417,-2.1790666,-0.4356208,1.0629864,0.1441839,1.3918891,1.1448813,-0.3202451,-1.2322455,-0.0084401,-1.6578057,-0.6622133,-0.5892933,2.1868326,0.0482092,-5.266296,-2.2390567,-2.5945534,0.1266313,2.6839712,1.4737959,1.4289234,-1.7158529,1.3519473,0.7678125,1.3698227,-2.1837802,0.1138723,2.314332,1.1483346,-3.218644,2.8246822,-1.2026462,1.1479235,-3.1623668,-0.0433264,-0.9209254,-2.6500292,-0.2235355,-1.5394019,-0.1317425,-1.7470398,-0.5219417,-0.0454458,-1.2381857,0.2001177,-2.2263583,-0.2417149,-0.3186658,-2.6962897,0.6326745,-4.6851822,-1.6872537,1.9762476,-0.8928565,0.7556171,-0.5518605,-0.5509209,1.2265426,-1.570316,4.192513,-0.6954026,1.8231545,0.4189132,0.7153302,-0.4823445,1.6368078,-1.4322784,1.0307218,2.2049276,-2.4260467,-2.1707659,-3.0129251,-2.0724219,-2.3531187,1.7218089,-3.5396782,-0.7521059,5.531359,-2.3366549,2.2932533,-0.5769931,-0.9765711,-1.4950693,1.5734858,2.6631865,0.9245658,-3.1252959,0.890461,-2.2437568,0.9942898,-0.417312,0.099831,-0.1119591,-0.3193513,0.5257041,-10.3822678,-0.1246228,-2.335031,-0.856075,-0.1852097,-0.0839159,-2.0376628,-0.3537601,-2.848116,-1.4399596,-2.2910062,-0.3243699,-0.2758739,2.4243479,0.7830909,-1.1833575,0.2838822,-0.902159,-1.4293464,0.6307966,1.2535676,-0.1395213,1.4918339,0.7483206,0.4677492,-1.9654505,-0.8198547,5.3298454,2.8625685,2.1340124,1.414924,-1.5956682,-2.5300798,-0.566226,2.5890519,-0.0182429,-3.31988,-1.206284,4.4318599,0.8466844,-2.7664981,-2.1179296,4.50293,-2.007385,0.117735,2.156243,-0.802961,1.938665,-0.1181507,-1.2267474,0.5217821,-0.4192195,0.4517101,0.2779401,8.3172057,0.3008833,-3.9373421,1.7159782,-0.0129066,0.3362663,-2.7114518,-0.0392981,3.2296275,-3.5049675,1.6023426,-1.516095,0.2119031,-1.7674507,0.4533333,1.3940928,-1.1895331,0.6030105,-2.4505908,0.5315014,-2.5557222,-1.3693136,-0.4866077,0.4991159,-1.4615733,1.7168953,-1.9097834,-4.7407715,5.3962449,3.2753926,0.7722303,0.8921852,1.1049764,-2.2993511,4.7981481,-0.1466199,3.0389988,1.6509213,-0.6347355,2.621867,-0.1860733,0.4601775,-0.1251074,-1.6399898,1.2806717,5.0990642,-10.2379778,-1.5249675,-0.1747617,-1.670419,-0.1603695,-0.4729333,-2.4900085,-1.8867661,-0.6779365,-0.559644,-0.1580878,-0.4512666,-0.38545,-0.2956034,0.1512992,-1.5381254,-0.5330024,-0.8858164,0.2607503,-0.265253,0.1188122,-1.5348563,-0.3642788,1.332875,-0.4081357,0.206392,-0.011365,-0.0327236,-1.4483578,-1.0126237,-0.360045,0.0242378,0.1701198,0.4377538,0.1960005,-8.3245259,-3.7503045,-3.3503394,-0.8473899,1.9920927,1.3189987,1.757568,-4.8172081,-0.669541,-2.7595798,0.2344976,-0.5101636,-3.0042326,3.7274971,1.3257918,-0.6589774,2.1452856,-1.9339121,-0.1876123,9.5846841,2.9020479,0.7288988,-0.4027407,-0.0645868,0.1239672,3.2131531,2.8352824,1.6288595,-0.1585928,0.0068202,0.187765,-1.6778752,-0.4882708,-0.0374064,1.3533058,0.7329299,-0.5503478,-0.7113621,0.6678891,-0.1990128,1.0413816,-0.2163102,-1.2206908,0.6528775,-0.3074634,1.8338592,-0.1425609,2.2630121,2.178842,0.3359122,0.054812,0.5219302,-0.523495,1.7227765,4.4436255,0.2571107,2.0522873,0.0915608,1.927345,-0.2031197,-0.16848,0.7785462,0.4422446,5.2384105,0.063047,2.042536,5.0648255,0.2429183,0.0611808,0.5816415,0.0868248,2.6500046,7.5928173,-0.1723196,-0.9338173,-0.1098191,-0.1176119,-0.1156911,-0.171302,0.2687578,-0.2748565,-4.5774963,0.0662957,0.7906265,-5.2399984,-0.1742464,-0.0735494,-0.5329349,-0.1250562,0.1461779,-4.515304,-0.023074,-0.3193773,0.0197848,1.3291329,-0.0274803,0.0713677,-0.0830537,-0.0081081,-0.2846282,-0.0146355,0.6470418,0.7593153,0.0637101,0.0772231,0.8845035,-0.0379885,-1.8294071,8.1822172 HyperPolar=-0.4387243,-0.5054326,20.3776499,-16.1111189,-23.3780439,-13.0879044,-58.9301575,-9.9138393,-11.2428936,30.2565179 PG=C01 [X(C5H13N3O2)] NImag=0 1 C5N1 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 H3NBN 13 H3NBNC 7 H3NBNCC 0 2 O1C 1 O1CN 3 O1CNX 0 2 O2C 1 O2CN 22 O2CNO 0 23 H1O 2 H1OC 22 H1OCO 0 Gaussian 03 17-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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0307,.072,-.0446;.4221,1.3229,-.2276;-1.072,-.2401,.9218;-.9603,.3919,1.7909;-.9128,-1.2602,1.2525;.6458,-1.0088,-.7421;-.0999,-1.7295,-1.0489;1.0849,-.5946,-1.6368;-2.4874,-.101,.369;-3.1867,-.1534,1.2065;-2.5938,.8821,-.0716;1.727,-1.7015,.0869;2.1913,-2.4502,-.5604;1.274,-2.2456,.9111;-2.7538,-1.0967,-.6589;-3.5706,-.8581,-1.1862;-2.9237,-1.9952,-.2485;2.6636,-.7456,.6463;3.4266,-1.2111,1.097;3.0394,-.1471,-.0634;1.3175,1.6512,-.9585;-.2526,2.2315,.4857;.1457,3.0723,.2922; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NCOOHEt2NH2NH2_C1_1 #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) 0.00593 0.00738 0.00879 0.01245 0.01340 0.01500 0.03298 0.06563 0.09035 0.09393 0.12249 0.16021 0.16628 0.17812 0.18723 0.18996 0.19215 0.19305 0.19398 0.20350 0.20603 0.22205 0.24043 0.25974 0.28189 0.28898 0.29704 0.30115 0.33236 0.33467 0.35131 0.35378 0.35880 0.36817 0.37019 0.37441 0.38719 0.39128 0.39507 0.40031 0.40620 0.42305 0.42808 0.44679 0.45430 0.46558 0.47651 0.48412 0.49812 0.50882 0.51618 0.51803 0.51870 0.54078 0.54780 0.56348 0.56600 0.57799 0.59136 0.60314 0.79106 0.99745 1.24693 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.000128 0.000034 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.568655e-10 Optimization completed. -- Stationary point found. 1 1.6168590 1.0147738 0.7394459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0724 AuxInfo=1/0/N:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0261,.0748,-.0501;.4053,1.3325,-.2259;-1.0615,-.2589,.9179;-.9493,.3621,1.7952;-.8909,-1.2821,1.2327;.6651,-.9936,-.7553;-.0733,-1.7146,-1.0797;1.1116,-.565,-1.6399;-2.4825,-.1232,.3784;-3.1722,-.1956,1.2215;-2.6038,.864,-.0486;1.7392,-1.6947,.0757;2.2118,-2.4316,-.5776;1.2815,-2.249,.89;-2.7546,-1.1084,-.6591;-3.5705,-.8667,-1.1865;-2.9165,-2.0161,-.2661;2.6741,-.747,.655;3.4326,-1.2152,1.1108;3.0573,-.1327,-.0378;1.2979,1.68,-.9554;-.2814,2.227,.4937;.1022,3.0781,.3152; 1.6068511 1.0127014 0.7373502 -20.61047 -20.52424 -15.58431 -15.55313 -15.53696 -11.39422 -11.26281 -11.25382 -11.25116 -11.24707 -1.47397 -1.35139 -1.25809 -1.19068 -1.17509 -1.01193 -0.98211 -0.87126 -0.85341 -0.77897 -0.72157 -0.70317 -0.68086 -0.66847 -0.65630 -0.63108 -0.62261 -0.59967 -0.59689 -0.57684 -0.55779 -0.54193 -0.52084 -0.50946 -0.50067 -0.47781 -0.44257 -0.40238 -0.38199 -0.36555 0.06942 0.07992 0.08091 0.08579 0.09830 0.10814 0.11086 0.12469 0.13349 0.14284 0.15584 0.16087 0.16524 0.17979 0.18645 0.19101 0.20526 0.21163 0.22147 0.23247 0.23968 0.24734 0.25666 0.26072 0.27327 0.28925 0.29609 0.30729 0.31743 0.32688 0.33380 0.34169 0.35331 0.36467 0.37644 0.38180 0.39046 0.39132 0.39932 0.41072 0.41450 0.42816 0.43140 0.43499 0.44312 0.46443 0.46682 0.47829 0.48425 0.49667 0.50091 0.50529 0.51873 0.53634 0.54144 0.54203 0.57241 0.57750 0.59494 0.62901 0.64031 0.69853 0.77734 0.88320 0.89432 0.90727 0.92316 0.94455 0.95518 0.97798 1.00302 1.02347 1.03848 1.05475 1.08849 1.11457 1.12949 1.14289 1.17232 1.19056 1.19968 1.21208 1.24043 1.25173 1.28228 1.29722 1.30745 1.32970 1.34500 1.34623 1.36376 1.37280 1.37822 1.39337 1.41702 1.41946 1.43505 1.45045 1.45177 1.46788 1.47707 1.50719 1.53786 1.56571 1.58579 1.60267 1.61699 1.62065 1.68108 1.69050 1.69910 1.72908 1.76436 1.79483 1.80555 1.84758 1.88206 1.92593 1.94256 2.00019 2.03364 2.05655 2.10557 2.13030 2.15008 2.16552 2.18592 2.21851 2.23177 2.26893 2.27427 2.29029 2.32055 2.35297 2.39264 2.42027 2.42815 2.43820 2.44953 2.50974 2.54671 2.56194 2.61241 2.63897 2.67520 2.70478 2.73563 2.75208 2.75920 2.80323 2.88427 2.90859 2.92153 2.95381 2.99817 3.02912 3.08373 3.09586 3.12271 3.13511 3.15811 3.21070 3.29369 3.52054 3.60182 3.65839 4.40184 4.43769 4.61539 4.67401 4.76808 4.82779 4.98694 5.01619 5.04048 5.13245 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.185844 1.016681 -0.291852 0.227953 0.188694 -0.449296 0.230472 0.235573 -0.294484 0.172059 0.205504 -0.126953 0.169645 0.174463 -0.939577 0.394892 0.389579 -1.009995 0.403316 0.423330 -0.689715 -0.804012 0.559565 0.00000 -2.3495 -2.1808 1.3620 3.4829 -53.1178 -55.1096 -65.8046 -3.0020 0.8256 0.8881 4.8929 2.9011 -7.7940 -3.0020 0.8256 0.8881 -9.4932 27.0522 0.9938 -4.0089 -20.1378 -1.5750 -4.1775 -1.9509 8.9659 6.2326 -1008.7895 -555.6064 -246.2185 1.6972 55.0518 21.4219 11.0444 0.8668 1.2710 -300.6011 -237.5197 -163.2314 -4.3960 18.1655 -10.5540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 6 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 8 8 1 0.000238644 0.000465973 0.001906869 -0.000640409 -0.003371323 -0.004816986 -0.000118600 -0.000664339 -0.000518771 0.000081266 -0.000193720 0.000120956 0.000202507 0.000214580 -0.000061518 0.000167476 0.000782124 -0.000298444 0.000031499 0.000099028 -0.000077544 -0.000254372 0.000310654 0.000071664 0.000826298 -0.000348340 0.001729082 -0.000135735 0.000539686 -0.000349230 -0.000238916 -0.000048224 -0.000054495 -0.001035589 -0.000923637 -0.001863376 0.000233332 -0.000206402 0.000810124 0.000130985 -0.000096219 0.000129706 -0.000041555 -0.001371709 -0.000581171 -0.000463479 0.000397111 -0.000209094 -0.000339723 0.000587111 -0.000495721 0.000174979 0.001074703 -0.000696729 0.000602840 -0.000021368 0.000338979 0.000430999 0.000064141 0.001029706 0.000022370 0.002952901 0.002377733 0.000027567 0.000922035 0.000929003 0.000097620 -0.001164768 0.000579256 0.004816986 0.001047360 9 -510.004170386 0.0000 PT1198.200S 2010-05-17T00:36:56.000 -20.61049 -20.52357 -15.58493 -15.55279 -15.53732 -11.39434 -11.26317 -11.25407 -11.25192 -11.24768 -1.47304 -1.34987 -1.25784 -1.18979 -1.17460 -1.01201 -0.98285 -0.87175 -0.85380 -0.77980 -0.72127 -0.70265 -0.68052 -0.66802 -0.65619 -0.63121 -0.62228 -0.59990 -0.59640 -0.57679 -0.55801 -0.54228 -0.52128 -0.50991 -0.50110 -0.47724 -0.44182 -0.40141 -0.38153 -0.36580 0.06940 0.07985 0.08094 0.08579 0.09837 0.10798 0.11072 0.12472 0.13372 0.14296 0.15591 0.16080 0.16526 0.17955 0.18685 0.19071 0.20500 0.21186 0.22146 0.23198 0.23964 0.24734 0.25653 0.26047 0.27332 0.28928 0.29568 0.30641 0.31753 0.32695 0.33356 0.34103 0.35319 0.36400 0.37605 0.38144 0.39004 0.39087 0.39954 0.41066 0.41447 0.42829 0.43142 0.43474 0.44232 0.46321 0.46701 0.47824 0.48372 0.49662 0.49962 0.50445 0.51866 0.53474 0.54111 0.54169 0.57178 0.57694 0.59447 0.62844 0.63969 0.69877 0.77695 0.88306 0.89419 0.90651 0.92366 0.94463 0.95528 0.97764 1.00320 1.02285 1.03831 1.05402 1.08929 1.11384 1.13114 1.14280 1.17263 1.19028 1.19980 1.21219 1.24081 1.25076 1.28020 1.29648 1.30726 1.32972 1.34511 1.34616 1.36367 1.37298 1.37714 1.39250 1.41710 1.41847 1.43397 1.44916 1.45139 1.46909 1.47573 1.50650 1.53744 1.56385 1.58556 1.60254 1.61585 1.62140 1.67872 1.69109 1.69846 1.72761 1.76599 1.79436 1.80638 1.84772 1.88130 1.92433 1.94345 1.99985 2.03398 2.05870 2.10237 2.13118 2.14964 2.16292 2.18412 2.22005 2.23176 2.26786 2.27317 2.29058 2.31878 2.35233 2.38836 2.41831 2.42637 2.43655 2.44797 2.50998 2.54585 2.56334 2.60802 2.63531 2.67487 2.70331 2.73392 2.75141 2.75963 2.80302 2.88301 2.90702 2.92314 2.95199 2.99818 3.02747 3.08302 3.09547 3.12057 3.13475 3.15609 3.20829 3.29300 3.51748 3.59777 3.65794 4.40070 4.43454 4.61399 4.67484 4.76771 4.82770 4.98434 5.01567 5.03850 5.12862 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.182060 1.015384 -0.288584 0.227667 0.188324 -0.454471 0.229827 0.236920 -0.296715 0.172244 0.206134 -0.122964 0.170130 0.174540 -0.939527 0.394674 0.389306 -1.009206 0.403141 0.421893 -0.691710 -0.805906 0.560958 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3233 -2.2318 1.3811 3.5052 -53.1136 -55.1187 -65.8133 -3.1219 0.8749 1.0979 4.9016 2.8965 -7.7981 -3.1219 0.8749 1.0979 -8.7394 26.7438 0.9922 -4.9610 -20.0843 -1.6802 -4.1121 -2.0323 9.6463 6.1640 -1010.3137 -556.8564 -247.8005 1.9043 56.2481 18.7799 13.4894 0.7813 1.3997 -301.4694 -237.7829 -163.9490 -4.3512 18.8400 -10.5380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL006 CPYE 2010-05-17T00:00:00.000 1 NCOOHEt2NH2NH2_C1_1 0 1 C5N1=1.34119926 C1N=1.45614808 H1AC=1.0806978 H1BC=1.08409806 C2N=1.45487326 H2AC=1.08174999 H2BC=1.07962664 C3C=1.5259758 H3AC=1.09168239 H3BC=1.0824175 C4C=1.52839 H4AC=1.09229988 H4BC=1.08623315 N2C=1.45640983 H2NAN=1.00116606 H2NBN=1.00228977 N3C=1.4517258 H3NAN=1.00123452 H3NBN=1.00210103 O1C=1.20398582 O2C=1.33777381 H1O=0.95043289 C1NH=122.05800538 H1ACN=109.51892506 H1BCN=107.30105291 C2NH=118.18177835 H2ACN=108.09424313 H2BCN=107.58233759 C3CN=114.00460576 H3ACC=108.02466257 H3BCC=108.95791199 C4CN=114.02585053 H4ACC=106.75681485 H4BCC=110.21093809 N2CC=111.44526593 H2NANC=111.35789464 H2NBNC=111.3130414 N3CC=111.72214249 H3NANC=111.36190796 H3NBNC=111.75463167 O1CN=126.05582155 O2CN=113.03985031 H1OC=106.89599064 C1NHX=86.81415732 H1ACNH=323.62291681 H1BCNH=207.96378486 H2ACNH=-141.81184806 H2BCNH=-25.96422558 C3CNH=86.58678905 H3ACCN=191.26929936 H3BCCN=-52.68508269 C4CNH=95.91969046 H4ACCN=-177.16604253 H4BCCN=67.38927251 N2CCN=66.83595389 H2NANCC=195.95094594 H2NBNCC=76.5609233 N3CCN=-52.40810417 H3NANCC=-173.5730275 H3NBNCC=-52.48335617 O1CNX=89.36352477 O2CNO=178.95691461 H1OCO=-1.85994449 Version=AM64L-G03RevD.02 State=1-A HF=-510.0041704 RMSD=7.102e-09 RMSF=1.409e-06 Thermal=0. Dipole=-0.0963288,-0.6924903,-1.1886807 PG=C01 [X(C5H13N3O2)] 1 C5N1 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 H3NBN 13 H3NBNC 7 H3NBNCC 0 2 O1C 1 O1CN 3 O1CNX 0 2 O2C 1 O2CN 22 O2CNO 0 23 H1O 2 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.3412;.0686,-1.2322,-.7729;.713,-1.9388,-.2695;.5414,-.9936,-1.7188;.0713,1.2804,-.6871;-.5682,1.2303,-1.5581;-.3384,2.0288,-.0255;-1.2891,-1.8788,-1.032;-1.1157,-2.8796,-1.4323;-1.8075,-1.9981,-.0893;1.4844,1.683,-1.1079;1.4077,2.6739,-1.5612;1.8504,1.0143,-1.8817;-2.1124,-1.0559,-1.9074;-3.073,-1.3363,-1.8741;-1.817,-1.1312,-2.8622;2.414,1.6235,.0055;3.3119,1.9859,-.2493;2.0808,2.1419,.7957;.0108,.9733,2.0498;-.0361,-1.2305,1.8648;-.0192,-1.1293,2.8096; 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 NCOOHEt2NH2NH2_C1_1 Z-Matrix taken from the checkpoint file: NCOOHEt2NH2NH2_C1_1.chk Charge = 0 Multiplicity = 1 N C,1,C5N1 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 H,19,H3NBN,13,H3NBNC,7,H3NBNCC,0 O,2,O1C,1,O1CN,3,O1CNX,0 O,2,O2C,1,O2CN,22,O2CNO,0 H,23,H1O,2,H1OC,22,H1OCO,0 Variables: C5N1=1.34119926 C1N=1.45614808 H1AC=1.0806978 H1BC=1.08409806 C2N=1.45487326 H2AC=1.08174999 H2BC=1.07962664 C3C=1.5259758 H3AC=1.09168239 H3BC=1.0824175 C4C=1.52839 H4AC=1.09229988 H4BC=1.08623315 N2C=1.45640983 H2NAN=1.00116606 H2NBN=1.00228977 N3C=1.4517258 H3NAN=1.00123452 H3NBN=1.00210103 O1C=1.20398582 O2C=1.33777381 H1O=0.95043289 C1NH=122.05800538 H1ACN=109.51892506 H1BCN=107.30105291 C2NH=118.18177835 H2ACN=108.09424313 H2BCN=107.58233759 C3CN=114.00460576 H3ACC=108.02466257 H3BCC=108.95791199 C4CN=114.02585053 H4ACC=106.75681485 H4BCC=110.21093809 N2CC=111.44526593 H2NANC=111.35789464 H2NBNC=111.3130414 N3CC=111.72214249 H3NANC=111.36190796 H3NBNC=111.75463167 O1CN=126.05582155 O2CN=113.03985031 H1OC=106.89599064 C1NHX=86.81415732 H1ACNH=323.62291681 H1BCNH=207.96378486 H2ACNH=-141.81184806 H2BCNH=-25.96422558 C3CNH=86.58678905 H3ACCN=191.26929936 H3BCCN=-52.68508269 C4CNH=95.91969046 H4ACCN=-177.16604253 H4BCCN=67.38927251 N2CCN=66.83595389 H2NANCC=195.95094594 H2NBNCC=76.5609233 N3CCN=-52.40810417 H3NANCC=-173.5730275 H3NBNCC=-52.48335617 O1CNX=89.36352477 O2CNO=178.95691461 H1OCO=-1.85994449 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) 0.00581 0.00670 0.00854 0.01177 0.01264 0.01441 0.03194 0.06409 0.08838 0.09102 0.12346 0.15896 0.16529 0.17574 0.18453 0.18735 0.18997 0.19091 0.19198 0.20217 0.20486 0.21858 0.23620 0.25640 0.27850 0.28643 0.29523 0.29893 0.33070 0.33301 0.35097 0.35218 0.35837 0.36778 0.36977 0.37331 0.38601 0.38967 0.39185 0.39900 0.40456 0.41992 0.42475 0.44455 0.45117 0.46290 0.47483 0.48050 0.49726 0.50878 0.51542 0.51835 0.51980 0.53551 0.54335 0.55903 0.56288 0.57177 0.58010 0.60135 0.78455 0.97696 1.23043 Angle between quadratic step and forces= 69.76 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.000141 0.000037 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.044938e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.341199 0.000000 1.456148 2.447935 0.000000 2.083230 2.619460 1.080698 0.000000 2.057806 3.262501 1.084098 1.738793 0.000000 1.454873 2.399694 2.514082 3.308997 2.540948 0.000000 2.065049 3.200440 2.661996 3.653138 2.490534 1.081750 0.000000 2.056989 2.469495 3.370215 4.111769 3.574347 1.079627 1.743389 0.000000 2.501374 3.289993 1.525976 2.143218 2.146178 3.456936 3.234707 4.145673 0.000000 3.404164 4.150811 2.133379 2.362504 2.526899 4.389742 4.148122 5.164844 1.091682 0.000000 2.695805 3.050548 2.138561 2.527571 3.030097 3.825666 3.757127 4.287004 1.082418 1.749021 0.000000 2.502662 3.321734 3.258093 3.796771 2.902841 1.528390 2.149586 2.147891 4.514931 5.261465 5.042254 0.000000 3.401243 4.189870 4.203797 4.840210 3.771635 2.119372 2.447030 2.413119 5.317855 6.101215 5.859256 1.092300 0.000000 2.827253 3.852220 3.074231 3.551554 2.402372 2.159396 2.449656 3.043864 4.352958 4.915471 5.066242 1.086233 1.747223 0.000000 3.035676 4.016273 2.464719 3.383016 2.661236 3.422883 2.780934 4.025466 1.456410 2.131805 2.070226 4.591068 5.140273 4.471032 0.000000 3.839390 4.644006 3.330580 4.155839 3.633889 4.259368 3.600146 4.713713 2.045856 2.531323 2.285782 5.520179 6.021234 5.455663 1.001166 0.000000 3.573938 4.716916 2.816130 3.711426 2.624531 3.756651 2.972684 4.496530 2.046177 2.364914 2.905177 4.679353 5.154580 4.360503 1.002290 1.611145 0.000000 2.909167 3.201124 3.776510 3.957163 3.650901 2.466955 3.390185 2.782220 5.201533 5.899515 5.562914 1.451726 2.137890 2.061664 5.597067 6.511537 5.806336 0.000000 3.869711 4.176372 4.598859 4.707239 4.325791 3.345310 4.164058 3.657364 6.059550 6.684049 6.488910 2.041786 2.412566 2.396863 6.436255 7.378577 6.545932 1.001235 0.000000 3.090405 3.035607 4.230143 4.433703 4.303927 2.641792 3.659083 2.557228 5.555462 6.355881 5.748179 2.046971 2.508220 2.914311 5.925863 6.766587 6.267866 1.002101 1.622360 0.000000 2.269193 1.203986 3.582637 3.788476 4.284003 2.754768 3.663177 2.354362 4.395717 5.314048 4.087966 3.556155 4.228794 4.340784 4.928009 5.499176 5.647785 3.221372 4.148299 2.687586 0.000000 2.234473 1.337774 2.639733 2.370189 3.637535 3.581677 4.249165 3.779918 3.222091 3.841329 2.746914 4.431393 5.391288 4.757504 4.309358 4.817972 5.052253 4.195859 5.101335 4.122774 2.212084 0.000000 3.028166 1.852573 3.585084 3.266868 4.565036 4.247603 4.994692 4.256004 4.114979 4.718068 3.515239 5.051425 5.966931 5.486237 5.161113 5.595152 5.949905 4.621841 5.491593 4.377953 2.235877 0.950433 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0261,.0748,-.0501;.4053,1.3325,-.2259;-1.0615,-.2589,.9179;-.9493,.3621,1.7952;-.8909,-1.2821,1.2327;.6651,-.9936,-.7553;-.0733,-1.7146,-1.0797;1.1116,-.565,-1.6399;-2.4825,-.1232,.3784;-3.1722,-.1956,1.2215;-2.6038,.864,-.0486;1.7392,-1.6947,.0757;2.2118,-2.4316,-.5776;1.2815,-2.249,.89;-2.7546,-1.1084,-.6591;-3.5705,-.8667,-1.1865;-2.9165,-2.0161,-.2661;2.6741,-.747,.655;3.4326,-1.2152,1.1108;3.0573,-.1327,-.0378;1.2979,1.68,-.9554;-.2814,2.227,.4937;.1022,3.0781,.3152; 1.6068511 1.0127014 0.7373502 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 PT2969.600S 2010-05-17T01:27:34.000 -20.61049 -20.52357 -15.58493 -15.55279 -15.53732 -11.39434 -11.26317 -11.25407 -11.25192 -11.24768 -1.47304 -1.34987 -1.25784 -1.18979 -1.17460 -1.01201 -0.98285 -0.87175 -0.85380 -0.77980 -0.72127 -0.70265 -0.68052 -0.66802 -0.65619 -0.63121 -0.62228 -0.59990 -0.59640 -0.57679 -0.55801 -0.54228 -0.52128 -0.50991 -0.50110 -0.47724 -0.44182 -0.40141 -0.38153 -0.36580 0.06940 0.07985 0.08094 0.08579 0.09837 0.10798 0.11072 0.12472 0.13372 0.14296 0.15591 0.16080 0.16526 0.17955 0.18685 0.19071 0.20500 0.21186 0.22146 0.23198 0.23964 0.24734 0.25653 0.26047 0.27332 0.28928 0.29568 0.30641 0.31753 0.32695 0.33356 0.34103 0.35319 0.36400 0.37605 0.38144 0.39004 0.39087 0.39954 0.41066 0.41447 0.42829 0.43142 0.43474 0.44232 0.46321 0.46701 0.47824 0.48372 0.49662 0.49962 0.50445 0.51866 0.53474 0.54111 0.54169 0.57178 0.57694 0.59447 0.62844 0.63969 0.69877 0.77695 0.88306 0.89419 0.90651 0.92366 0.94463 0.95528 0.97764 1.00320 1.02285 1.03831 1.05402 1.08929 1.11384 1.13114 1.14280 1.17263 1.19028 1.19980 1.21219 1.24081 1.25076 1.28020 1.29648 1.30726 1.32972 1.34511 1.34616 1.36367 1.37298 1.37714 1.39250 1.41710 1.41847 1.43397 1.44916 1.45139 1.46909 1.47573 1.50650 1.53744 1.56385 1.58556 1.60254 1.61585 1.62140 1.67872 1.69109 1.69846 1.72761 1.76599 1.79436 1.80638 1.84772 1.88130 1.92433 1.94345 1.99985 2.03398 2.05870 2.10237 2.13118 2.14964 2.16292 2.18412 2.22005 2.23176 2.26786 2.27317 2.29058 2.31878 2.35233 2.38836 2.41831 2.42637 2.43655 2.44797 2.50998 2.54585 2.56334 2.60802 2.63531 2.67487 2.70331 2.73392 2.75141 2.75963 2.80302 2.88301 2.90702 2.92314 2.95199 2.99818 3.02747 3.08302 3.09547 3.12057 3.13475 3.15609 3.20829 3.29300 3.51748 3.59777 3.65794 4.40070 4.43454 4.61399 4.67484 4.76771 4.82770 4.98434 5.01567 5.03850 5.12862 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.182060 1.015384 -0.288584 0.227667 0.188324 -0.454471 0.229827 0.236920 -0.296715 0.172244 0.206134 -0.122964 0.170130 0.174540 -0.939527 0.394674 0.389306 -1.009206 0.403141 0.421893 -0.691710 -0.805906 0.560958 0.00000 84.989 2.206 83.667 -4.200 0.782 71.590 68.524 2.340 72.819 -4.467 -0.675 67.862 -0.4556 -0.3026 -0.0011 -0.0010 -0.0002 0.3857 54.1236 72.7978 90.0486 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 54.1236 72.7978 90.0486 115.7611 137.4473 184.9819 237.3272 252.5820 300.2936 339.2919 372.3932 451.2319 499.3616 538.7204 582.6356 639.8458 656.1457 803.3847 873.7759 901.8201 913.0395 952.9916 957.1518 1016.4214 1059.5417 1090.2003 1153.6301 1171.9648 1192.2177 1212.2276 1264.3133 1302.4859 1381.6937 1388.1303 1404.7795 1450.2320 1468.3594 1475.7630 1529.5138 1556.5308 1571.0860 1577.0391 1620.9792 1638.0924 1649.0659 1662.4556 1664.0530 1836.6780 1840.7719 1927.6133 3138.2647 3146.0552 3215.4450 3241.2566 3271.1384 3276.4333 3302.7706 3323.6613 3734.1820 3738.9548 3818.5680 3826.4162 4084.9417 3.8029 3.2725 4.6350 7.3331 3.0161 2.1563 2.0553 1.4035 1.1789 4.2681 2.6250 2.0145 2.6569 2.7028 1.1596 3.2645 3.2666 2.6390 5.0342 1.5806 1.4130 2.5011 1.9385 1.7568 1.6912 1.4780 1.5320 2.5006 2.9941 2.4192 1.4622 1.7766 1.5856 1.7447 1.2752 1.2309 1.3424 1.4205 1.3344 1.3515 1.5044 1.5062 1.6369 1.1314 1.0919 1.3872 1.2220 1.1047 1.0938 7.2257 1.0751 1.0747 1.0874 1.0699 1.0653 1.0882 1.0997 1.1048 1.0517 1.0507 1.0936 1.0952 1.0658 0.0066 0.0102 0.0221 0.0579 0.0336 0.0435 0.0682 0.0528 0.0626 0.2895 0.2145 0.2417 0.3904 0.4622 0.2319 0.7874 0.8286 1.0035 2.2645 0.7574 0.6940 1.3383 1.0463 1.0694 1.1186 1.0350 1.2013 2.0236 2.5074 2.0946 1.3771 1.7757 1.7835 1.9808 1.4827 1.5253 1.7053 1.8227 1.8392 1.9292 2.1878 2.2071 2.5341 1.7888 1.7495 2.2589 1.9936 2.1957 2.1836 15.8187 6.2385 6.2674 6.6239 6.6227 6.7161 6.8826 7.0675 7.1907 8.6405 8.6544 9.3954 9.4480 10.4786 0.0486 5.5585 2.3569 5.2039 1.7556 13.3436 8.4950 24.9174 44.5514 4.1525 6.3011 4.5474 8.1637 50.7319 103.7490 44.2921 6.9876 9.7168 52.7507 122.6887 138.1857 20.2371 11.9467 24.0675 41.9997 35.7628 11.6706 4.0443 32.0524 10.2291 20.7518 280.3991 74.9735 18.7764 3.7977 7.4481 0.9398 37.5315 29.5010 21.2934 9.7401 7.2414 138.4327 31.5089 3.6152 101.0713 57.3231 108.6620 43.5021 718.9713 108.2715 96.5303 34.9875 44.3688 26.0448 39.2066 26.5466 13.8070 0.5246 2.1351 3.0903 5.8601 159.2331 0.1833 0.1082 0.4436 0.6334 0.0559 0.2599 0.2936 0.4358 0.3161 0.2930 0.6592 0.0918 1.1938 0.6747 0.9917 0.5056 0.8311 12.8800 0.1063 2.3107 1.6875 1.3408 8.5116 2.9512 5.5447 1.4359 1.2058 8.0948 3.4912 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0.02534 0.99962 0.01094 -8.3E-4 -0.01093 0.99994 asymmetric 1 0.07712 0.04860 0.03539 1.60685 1.01270 0.73735 569129.8 77.87 104.74 129.56 166.55 197.76 266.15 341.46 363.41 432.06 488.16 535.79 649.22 718.47 775.10 838.28 920.59 944.05 1155.89 1257.17 1297.52 1313.66 1371.14 1377.13 1462.40 1524.44 1568.55 1659.81 1686.19 1715.33 1744.12 1819.06 1873.98 1987.95 1997.21 2021.16 2086.56 2112.64 2123.29 2200.63 2239.50 2260.44 2269.00 2332.22 2356.85 2372.64 2391.90 2394.20 2642.57 2648.46 2773.40 4515.26 4526.47 4626.30 4663.44 4706.43 4714.05 4751.94 4782.00 5372.65 5379.52 5494.06 5505.35 5877.31 0.216770 0.227756 0.228700 0.179525 -509.787400 -509.776414 -509.775470 -509.824646 142.919 38.895 103.499 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 29.972 141.142 32.934 32.658 1 0.596 1.976 4.661 2 0.599 1.967 4.076 3 0.602 1.956 3.659 4 0.608 1.936 3.170 5 0.614 1.916 2.839 6 0.631 1.860 2.278 7 0.656 1.784 1.823 8 0.664 1.758 1.712 9 0.693 1.673 1.415 10 0.719 1.597 1.215 11 0.744 1.529 1.070 12 0.810 1.358 0.792 13 0.855 1.251 0.660 14 0.894 1.164 0.568 15 0.939 1.069 0.481 0.265848e-82 -82.575366 -190.136807 0.135442e+18 17.131755 39.447323 0.478468e-96 -96.320147 -221.785335 1 0.381788e+01 0.581822 1.339694 2 0.283200e+01 0.452093 1.040982 3 0.228325e+01 0.358553 0.825599 4 0.176704e+01 0.247247 0.569307 5 0.148038e+01 0.170374 0.392300 6 0.108390e+01 0.034988 0.080562 7 0.827206e+00 -0.082386 -0.189701 8 0.771757e+00 -0.112519 -0.259086 9 0.633198e+00 -0.198460 -0.456972 10 0.547517e+00 -0.261602 -0.602362 11 0.488089e+00 -0.311501 -0.717258 12 0.379662e+00 -0.420603 -0.968473 13 0.329313e+00 -0.482391 -1.110747 14 0.294451e+00 -0.530987 -1.222644 15 0.260849e+00 -0.583611 -1.343815 0.243766e+04 3.386974 7.798795 1 0.435048e+01 0.638537 1.470286 2 0.337580e+01 0.528376 1.216631 3 0.283735e+01 0.452913 1.042872 4 0.233642e+01 0.368551 0.848620 5 0.206254e+01 0.314402 0.723938 6 0.169366e+01 0.228827 0.526894 7 0.146658e+01 0.166305 0.382931 8 0.141957e+01 0.152157 0.350354 9 0.130681e+01 0.116212 0.267588 10 0.124147e+01 0.093936 0.216295 11 0.119874e+01 0.078723 0.181267 12 0.112781e+01 0.052235 0.120276 13 0.109870e+01 0.040881 0.094132 14 0.108026e+01 0.033528 0.077201 15 0.106395e+01 0.026922 0.061990 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.792325e+06 5.898903 13.582727 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3233 -2.2318 1.3811 3.5052 -53.1136 -55.1187 -65.8133 -3.1219 0.8749 1.0979 4.9016 2.8965 -7.7981 -3.1219 0.8749 1.0979 -8.7394 26.7438 0.9922 -4.9610 -20.0843 -1.6802 -4.1121 -2.0323 9.6463 6.1640 -1010.3138 -556.8564 -247.8005 1.9043 56.2481 18.7799 13.4894 0.7813 1.3997 -301.4694 -237.7829 -163.9490 -4.3512 18.8400 -10.5380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL006 CPYE 2010-05-17T00:00:00.000 1 NCOOHEt2NH2NH2_C1_1 0 1 C5N1=1.34119926 C1N=1.45614808 H1AC=1.0806978 H1BC=1.08409806 C2N=1.45487326 H2AC=1.08174999 H2BC=1.07962664 C3C=1.5259758 H3AC=1.09168239 H3BC=1.0824175 C4C=1.52839 H4AC=1.09229988 H4BC=1.08623315 N2C=1.45640983 H2NAN=1.00116606 H2NBN=1.00228977 N3C=1.4517258 H3NAN=1.00123452 H3NBN=1.00210103 O1C=1.20398582 O2C=1.33777381 H1O=0.95043289 C1NH=122.05800538 H1ACN=109.51892506 H1BCN=107.30105291 C2NH=118.18177835 H2ACN=108.09424313 H2BCN=107.58233759 C3CN=114.00460576 H3ACC=108.02466257 H3BCC=108.95791199 C4CN=114.02585053 H4ACC=106.75681485 H4BCC=110.21093809 N2CC=111.44526593 H2NANC=111.35789464 H2NBNC=111.3130414 N3CC=111.72214249 H3NANC=111.36190796 H3NBNC=111.75463167 O1CN=126.05582155 O2CN=113.03985031 H1OC=106.89599064 C1NHX=86.81415732 H1ACNH=323.62291681 H1BCNH=207.96378486 H2ACNH=-141.81184806 H2BCNH=-25.96422558 C3CNH=86.58678905 H3ACCN=191.26929936 H3BCCN=-52.68508269 C4CNH=95.91969046 H4ACCN=-177.16604253 H4BCCN=67.38927251 N2CCN=66.83595389 H2NANCC=195.95094594 H2NBNCC=76.5609233 N3CCN=-52.40810417 H3NANCC=-173.5730275 H3NBNCC=-52.48335617 O1CNX=89.36352477 O2CNO=178.95691461 H1OCO=-1.85994449 Version=AM64L-G03RevD.02 State=1-A HF=-510.0041704 RMSD=1.418e-09 RMSF=1.408e-06 ZeroPoint=0.2167701 Thermal=0.2277561 Dipole=-0.0963288,-0.6924903,-1.1886808 DipoleDeriv=-0.5245012,-0.101715,-0.0279283,-0.1811378,-0.8546586,0.0205864,0.0219522,-0.1463678,-1.5068267,0.5550016,0.0811926,-0.0081185,0.0817208,1.8832618,0.13674,-0.0279765,0.1833099,2.6897676,0.3093556,0.0654802,-0.0230145,0.0956244,0.5948126,0.2953623,0.0804207,0.2933003,0.4048003,-0.0314151,0.0541312,-0.0559402,0.0310994,-0.0895599,-0.0240643,-0.0848538,0.0356876,0.0228046,0.0000972,-0.0291126,0.0643632,-0.0654627,0.013699,0.0333777,0.0766524,-0.0092304,-0.1441684,0.3179232,0.0977595,-0.0102234,0.1471259,0.5647603,-0.3225844,-0.083531,-0.2579097,0.2867607,-0.0187598,-0.01804,-0.0629198,-0.0395144,0.0504273,0.0221483,-0.0670701,0.0515123,-0.0899003,0.0226011,0.0032311,0.0418128,0.0052564,-0.06542,-0.0134211,0.0637758,-0.0656056,0.0302333,0.3756823,-0.1558866,0.1746016,-0.0951388,0.4366172,-0.0257753,0.205727,-0.0559434,0.4060304,-0.0364124,0.0620383,-0.0515314,0.0622375,-0.2796612,-0.0567798,-0.0358384,-0.1070446,-0.0393479,-0.033699,-0.0183579,0.0645605,0.0277949,0.0395584,0.016903,0.0623859,0.0433242,-0.0938902,0.3502708,-0.0583157,0.1799204,0.0478577,0.3869408,0.0552626,0.1978048,-0.0219866,0.4860514,-0.0439083,0.0062766,-0.0411666,0.0113971,-0.2242712,0.1725631,-0.0679449,0.1090243,-0.0919269,-0.0247605,0.0311634,0.0407567,0.0629214,-0.0510579,-0.1317594,0.0199626,-0.0910052,-0.1143653,-0.5146727,0.05468,-0.1988034,0.1059231,-0.7088856,0.0315298,-0.1965851,0.0312657,-0.4166252,0.0583809,-0.0568991,-0.0391513,-0.1442807,0.2285651,0.0255942,-0.0499276,0.0472783,0.1540404,0.142776,0.0539742,0.0659652,0.064493,0.2750608,-0.0463274,0.0231348,0.0142411,0.0333889,-0.5498346,0.0103075,-0.1870249,0.0207826,-0.5874856,0.095524,-0.2010627,0.0899722,-0.5356224,0.0787526,-0.0938951,0.0188857,-0.1779922,0.2274641,-0.0066288,0.0515427,0.0164716,0.1473985,0.1644714,0.0752053,0.0238358,0.0662022,0.2135922,-0.1264532,-0.0218949,-0.0794752,0.158848,-0.5211123,-0.032865,0.0340846,-0.0605746,-1.2234448,-0.508058,0.007385,-0.4417546,-1.3206638,-0.4474707,-0.0296309,0.0003815,-0.060166,-1.1450466,0.4604955,0.0293739,0.4337654,-0.8453873,0.3712338,-0.0007218,-0.0033456,-0.0061694,0.3147318,-0.1042353,-0.0034326,-0.0728297,0.3786004 Polar=73.0555669,5.4624239,82.1006978,2.6569418,1.2201808,85.088827 PolarDeriv=-0.3657102,-0.336423,-0.5936426,-0.7816299,-0.4889502,0.2553347,-0.1239976,-0.2337531,-0.4063949,-0.4480261,0.7147548,0.3633134,-1.4836459,0.1347359,-1.5295614,-0.0576831,0.3006873,0.399833,-0.2216247,-0.4439494,0.0535178,0.296033,-0.06294,-0.1845833,-1.4668932,0.1533854,-0.35413,0.0135432,-0.9485414,-3.1410654,0.6820535,-0.1252697,3.1974052,-0.1710714,-0.8474453,-3.6532838,1.8381469,3.6265146,0.2931684,2.1622054,2.4537566,-1.1895497,3.6329822,-1.2881711,0.1348181,2.2744037,-0.9334275,-1.2939883,1.197034,2.2147147,-2.2368822,-2.6961311,-0.1897914,2.1575886,3.152512,-2.3750312,1.9592148,0.8037747,-0.573495,0.732699,-2.1451646,2.3126954,-4.5169038,-0.7058751,0.7744834,-0.2680055,1.247118,-0.6866636,1.627714,1.5653397,-0.784236,1.9093565,1.9924399,-0.0738157,0.6048176,-2.0017556,-0.3306017,1.3560014,0.2062044,1.1738653,1.0947839,-0.3386515,-0.9361905,0.3860037,-1.978065,-0.6353584,-1.0000577,2.3270038,-0.1640996,-5.6571567,-2.3476741,-2.4641049,0.5606407,3.1052767,1.6395296,1.4664823,-1.7913132,1.3171841,0.6432684,1.4962543,-2.0855725,0.1032131,2.5086215,1.175934,-3.2072353,2.9628526,-1.4702588,1.331312,-3.1712032,0.0256935,-0.8151618,-2.6259277,-0.1034395,-1.9720062,-0.1377999,-1.4249376,-0.2759813,-0.0764046,-0.9988787,0.0303883,-2.5478895,-0.2240607,-0.8705799,-2.7892047,0.7824711,-4.9333537,-1.5747264,1.6941586,-1.2666441,0.5962589,-0.5404397,-0.6023112,1.4843016,-1.5508443,4.356585,-0.694849,1.6196745,0.5607685,0.9602972,-0.5850038,2.0324787,-1.3588942,1.0519846,2.2326455,-2.6424607,-2.2490764,-3.2178403,-1.572195,-2.5242842,1.7051374,-3.8154314,-1.6035241,6.7892938,-2.8990742,1.9601939,-0.6370796,-1.0704194,-2.3523494,3.1241244,3.1104517,0.8440241,-2.760195,1.1269776,-1.8569961,1.5603171,-0.3788696,0.352382,0.2387742,-0.7017162,0.6937269,-10.7541724,-0.1141541,-2.243955,-1.1331811,-0.4119506,0.1988273,-2.8396381,-0.2404166,-2.4237411,-1.3291005,-2.1907907,-0.468376,-0.47005,2.1036274,0.6596159,-1.4697454,0.2195008,-0.7191779,-1.2898713,0.5484322,1.0837242,-0.1782753,1.9470819,0.9639895,0.6592821,-1.9733011,-0.9877977,5.2526155,2.9466936,1.9888303,0.9758869,-2.2757072,-2.7085918,-0.3395568,2.3670094,1.01101,-4.1016864,-2.0344335,5.8851554,0.0098292,-3.0961094,-1.9992256,3.7226399,-2.251772,0.0293515,2.359877,-0.9206412,1.5819352,-0.4219438,-0.9792312,0.5722394,-0.5807483,0.9359365,0.0029323,8.3501571,0.4334996,-4.5354413,2.5551266,-0.0636258,0.204226,-2.7266686,-0.0523239,3.0244976,-3.3506457,1.4100008,-1.2626097,0.4071505,-1.5748503,0.4828356,1.473847,-1.3937066,0.3859209,-2.1561055,0.8432001,-2.5262976,-1.8840456,-0.8342097,0.3803932,-1.4241791,1.7020573,-1.8635442,-4.8926286,4.5961389,3.3648196,0.2709623,0.5036179,0.8759238,-1.8993052,4.4505084,-0.326669,0.6001516,1.4594048,-1.522759,2.3732833,-0.3295125,0.3453945,-0.9818814,-2.1718652,1.2305471,4.1323299,-9.6939546,-2.0723536,-0.8199704,-1.8238085,-0.3805373,-1.0837823,-2.0189149,-1.0416123,0.0421117,-0.1280681,0.0307203,-0.3794094,0.0151336,0.0817182,0.4764705,-1.0432434,-0.1912558,-0.3207911,0.4240836,-0.0180824,0.3663607,-1.1632144,0.0254199,1.4857031,-0.3135373,-0.0611815,0.6283455,0.1269445,-0.3707916,-0.378582,-0.8100279,-0.0670946,-0.1842961,0.2359546,-0.1084253,-8.0415869,-2.8518069,-3.1467969,-0.8200614,2.1995394,1.3296818,1.2642157,-4.3715879,-0.6439084,-0.490527,0.6185231,-1.0891684,-2.6642318,3.9302723,1.5375676,-1.0090229,2.3108079,-1.6590798,0.1515628,9.0322518,3.3155041,1.7258196,-0.5610652,-0.2034952,0.6035621,2.8355894,1.8676747,0.4091465,-0.1996054,0.2359219,0.1019636,-1.82067,-0.5457481,-0.2051038,1.1922167,0.4140443,-0.6086453,-0.6892705,0.3631366,-0.3928823,0.9585233,-0.326728,-1.0712312,0.7641918,0.0954041,1.1527028,-0.1801254,1.7746045,2.3132556,0.6958679,-0.0871369,1.747333,-0.4031555,1.9412407,4.0665448,0.2843335,1.9362333,0.1978671,2.0062479,-0.0854452,-0.1167482,1.9694494,0.2580261,5.1395905,-0.0476118,2.5091984,7.2346229,0.9364563,0.0191512,0.7207659,0.0215831,2.6922569,8.3256251,-0.1380214,-0.9158166,-0.1956055,0.0860068,-0.0021332,-0.1213936,-0.4873813,-0.3657608,-4.6145405,0.0472731,1.0119513,-4.4101516,-0.1902964,0.0011358,-0.2704243,-0.2414811,-0.0804977,-4.503212,0.0043055,-0.213394,0.0380785,0.917143,-0.0603036,0.0492044,-0.0982297,-0.0122853,-0.380642,0.0054001,0.5906408,0.3362476,0.5164858,0.050123,1.1773173,0.0222759,-1.5409325,7.7313086 HyperPolar=2.3942917,-8.4889475,9.345635,-24.5795056,-18.1804889,-13.6662048,-70.3344775,-7.3645938,-7.7190638,55.2807344 PG=C01 [X(C5H13N3O2)] NImag=0 1 C5N1 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 H3NBN 13 H3NBNC 7 H3NBNCC 0 2 O1C 1 O1CN 3 O1CNX 0 2 O2C 1 O2CN 22 O2CNO 0 23 H1O 2 H1OC 22 H1OCO 0 Gaussian 03 17-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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0261,.0748,-.0501;.4053,1.3325,-.2259;-1.0615,-.2589,.9179;-.9493,.3621,1.7952;-.8909,-1.2821,1.2327;.6651,-.9936,-.7553;-.0733,-1.7146,-1.0797;1.1116,-.565,-1.6399;-2.4825,-.1232,.3784;-3.1722,-.1956,1.2215;-2.6038,.864,-.0486;1.7392,-1.6947,.0757;2.2118,-2.4316,-.5776;1.2815,-2.249,.89;-2.7546,-1.1084,-.6591;-3.5705,-.8667,-1.1865;-2.9165,-2.0161,-.2661;2.6741,-.747,.655;3.4326,-1.2152,1.1108;3.0573,-.1327,-.0378;1.2979,1.68,-.9554;-.2814,2.227,.4937;.1022,3.0781,.3152; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NCOOHEt2NH2NH2_C1_1 #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 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00573 0.00706 0.00874 0.01200 0.01395 0.01546 0.03189 0.06452 0.08802 0.09075 0.12221 0.15886 0.16507 0.17591 0.18354 0.18605 0.18999 0.19096 0.19193 0.20228 0.20471 0.21863 0.23700 0.25538 0.27807 0.28646 0.29524 0.29893 0.33073 0.33309 0.35087 0.35183 0.35817 0.36757 0.36939 0.37333 0.38607 0.38861 0.39153 0.39884 0.40460 0.41972 0.42457 0.44456 0.45147 0.46297 0.47467 0.48049 0.49699 0.50880 0.51244 0.51579 0.51913 0.53554 0.54188 0.55888 0.56250 0.57117 0.57938 0.59753 0.78445 0.96701 1.22761 -2.41319493e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000011 0.000472 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.591822e-08 Optimization completed. -- Stationary point found. 1 1.6068511 1.0127014 0.7373502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0724 AuxInfo=1/0/N:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0397,.0681,-.0626;.4928,1.3004,-.2424;-1.0735,-.1907,.9298;-.929,.4743,1.7843;-.9345,-1.2168,1.2897;.589,-1.0479,-.7536;-.2006,-1.7337,-1.0709;1.0632,-.6397,-1.6491;-2.4786,-.0243,.3655;-3.2001,-.0444,1.2002;-2.5439,.9645,-.0961;1.6334,-1.7636,.0998;2.1158,-2.5188,-.5451;1.1442,-2.3133,.9136;-2.7327,-1.0371,-.665;-3.5571,-.783,-1.2065;-2.9536,-1.9265,-.2183;2.5445,-.7894,.6979;3.3434,-1.2646,1.1135;2.9006,-.1647,-.0243;1.4407,1.5886,-.9727;-.1824,2.2555,.4785;.3016,3.0793,.2752; 1.6024972 1.0348951 0.7516175 -20.59993 -20.51071 -15.57599 -15.54291 -15.52599 -11.38541 -11.25707 -11.24853 -11.24600 -11.24180 -1.46334 -1.33940 -1.24977 -1.18255 -1.16669 -1.00584 -0.97612 -0.86473 -0.84776 -0.77241 -0.71417 -0.69487 -0.67325 -0.66057 -0.64914 -0.62378 -0.61552 -0.59285 -0.58953 -0.57004 -0.55135 -0.53580 -0.51514 -0.50444 -0.49531 -0.46890 -0.43217 -0.39573 -0.37567 -0.35860 0.21625 0.23499 0.24402 0.25601 0.26756 0.29008 0.29692 0.30411 0.32223 0.32516 0.33562 0.34399 0.35379 0.36892 0.39104 0.39386 0.42773 0.43982 0.45711 0.47859 0.50147 0.56263 0.64968 0.71827 0.72054 0.73917 0.78060 0.78425 0.80087 0.81123 0.83904 0.86306 0.87423 0.90336 0.93451 0.95950 0.98470 0.99823 1.00788 1.02023 1.04817 1.06744 1.08077 1.09212 1.11573 1.12439 1.14185 1.14683 1.16482 1.18229 1.20052 1.20768 1.22032 1.23159 1.23660 1.24633 1.25015 1.25542 1.26512 1.27424 1.29011 1.30787 1.34930 1.37479 1.40119 1.44890 1.47826 1.49133 1.58956 1.59580 1.63909 1.67404 1.69658 1.72936 1.76338 1.81318 1.85167 1.89909 1.91055 1.96957 2.00794 2.03421 2.04133 2.09453 2.11092 2.11724 2.14315 2.18482 2.19476 2.24613 2.25407 2.28154 2.29982 2.33563 2.35564 2.37041 2.38145 2.42011 2.42981 2.45845 2.47041 2.51336 2.56897 2.61424 2.64342 2.67859 2.72637 2.73429 2.74554 2.78512 2.83330 2.86394 2.88546 2.91096 2.92562 2.98465 3.00735 3.06273 3.08281 3.09494 3.11476 3.13025 3.16895 3.36549 3.56158 3.63160 4.21451 4.23636 4.35273 4.49440 4.66909 4.71865 4.81343 4.92476 4.94302 4.99214 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.659815 1.024104 -0.107402 0.203891 0.168400 -0.149595 0.200577 0.212928 -0.130747 0.137921 0.184604 -0.115603 0.136005 0.151648 -0.849251 0.344244 0.331254 -0.857596 0.335442 0.357026 -0.655933 -0.735447 0.473345 0.00000 -2.2369 -2.0582 1.2822 3.2991 -51.4317 -53.8703 -64.4761 -2.7440 0.7976 1.1391 5.1610 2.7224 -7.8834 -2.7440 0.7976 1.1391 -8.2496 28.5642 0.4413 -4.3607 -20.2582 -2.0159 -3.5697 -1.2558 8.6382 6.0352 -968.0776 -538.6759 -235.5103 6.2170 54.8282 21.3382 12.6324 1.7017 1.5135 -291.9704 -231.5831 -157.9835 -3.4917 18.0701 -8.9505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0.5922474415e-01 0.3303966603e+00 0.5922474415e-01 -0.1936606994e+00 -0.1097096747e+01 -0.1936606994e+00 0.1203680252e+01 -0.1484418146e+01 -0.51147260016780e+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 6 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 8 8 1 -0.000604596 -0.003596503 -0.018631815 0.001568159 -0.006357360 -0.011376250 -0.007474419 0.002787246 0.001452906 0.005075177 -0.005206752 0.004821505 0.003396083 0.001983107 -0.007252846 0.007697501 -0.004347518 -0.000515830 -0.005537655 -0.001320526 -0.006464399 -0.002835379 0.005278028 0.006625581 0.002721967 0.003147720 -0.003831573 0.002417632 -0.007993320 -0.001497682 -0.002484731 -0.000158109 0.007140835 -0.002103276 0.000987616 0.005740978 -0.002339284 0.006747162 -0.004939637 0.001744177 -0.004956769 -0.005086938 0.007124779 0.013683919 0.010978436 -0.013232996 -0.004794610 0.000996561 0.005011332 -0.002444012 -0.012713022 -0.005275755 -0.017588158 -0.000322763 0.012085975 0.005454999 -0.004479379 -0.006633145 0.007550845 0.009940645 0.000983680 0.043513330 0.026688693 -0.001849071 -0.039188720 -0.021570893 0.000543844 0.006818386 0.024296886 0.043513330 0.010791237 0.6030846775e-01 0.3368801913e+00 0.6030846775e-01 -0.1950139420e+00 -0.1105373251e+01 -0.1950139420e+00 0.1207268457e+01 -0.1495401135e+01 -0.51147862756820e+03 0.6050554090e-01 0.3379843601e+00 0.6050554090e-01 -0.1952820079e+00 -0.1106851419e+01 -0.1952820079e+00 0.1207888837e+01 -0.1497415434e+01 -0.51147877233846e+03 0.6048147047e-01 0.3378784079e+00 0.6048147047e-01 -0.1952336319e+00 -0.1106670888e+01 -0.1952336319e+00 0.1207825049e+01 -0.1497138151e+01 -0.51147878605118e+03 8 -509.981614234 0.0000 0.6048435943e-01 0.3378857435e+00 0.6048435943e-01 -0.1952409835e+00 -0.1106690506e+01 -0.1952409835e+00 0.1207830478e+01 -0.1497172473e+01 -0.51147878670661e+03 PT3029.200S 2010-05-17T02:21:19.000 -20.60551 -20.51971 -15.58079 -15.55055 -15.53078 -11.39667 -11.26081 -11.25268 -11.24853 -11.24491 -1.44459 -1.32993 -1.24921 -1.17920 -1.16118 -1.00384 -0.97129 -0.85745 -0.84339 -0.75745 -0.70896 -0.69399 -0.66937 -0.65655 -0.64292 -0.61734 -0.61114 -0.58819 -0.58574 -0.56899 -0.54767 -0.53033 -0.51184 -0.50207 -0.49280 -0.46943 -0.43473 -0.40113 -0.37962 -0.36022 0.21253 0.22935 0.23857 0.24679 0.26493 0.28706 0.29252 0.30144 0.31745 0.32412 0.33515 0.34113 0.35253 0.37079 0.38550 0.39201 0.42160 0.43476 0.45192 0.46884 0.49110 0.55374 0.63170 0.71501 0.72621 0.74472 0.77837 0.78417 0.79967 0.80609 0.84169 0.86650 0.87298 0.90480 0.92455 0.94994 0.97355 0.99662 1.00226 1.02001 1.03894 1.05879 1.07719 1.08869 1.10618 1.11612 1.13207 1.14093 1.15949 1.17696 1.19122 1.19390 1.20633 1.22306 1.22671 1.23342 1.23885 1.24904 1.26261 1.26952 1.28395 1.30683 1.35929 1.37641 1.40515 1.45612 1.49593 1.49980 1.58618 1.59654 1.64348 1.67511 1.68641 1.72440 1.75119 1.81089 1.84201 1.89361 1.90479 1.97285 2.00818 2.03286 2.04447 2.07804 2.11003 2.12521 2.14170 2.16926 2.18189 2.23397 2.23916 2.26541 2.29048 2.32291 2.34714 2.35512 2.38091 2.40628 2.42475 2.43473 2.45306 2.50690 2.57039 2.61526 2.62448 2.66072 2.70529 2.71613 2.72246 2.76430 2.81727 2.83292 2.85892 2.86690 2.89970 2.96361 2.99522 3.04643 3.05612 3.08474 3.09427 3.12093 3.14314 3.33117 3.51166 3.57794 4.20952 4.23620 4.32369 4.49318 4.66333 4.70500 4.77474 4.91205 4.93680 4.98620 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.647933 1.040990 -0.111204 0.208533 0.169071 -0.158704 0.207334 0.211835 -0.133567 0.138827 0.185591 -0.116112 0.137113 0.150514 -0.840712 0.341824 0.327767 -0.858433 0.332425 0.362145 -0.670540 -0.750462 0.473696 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4046 -1.9531 1.2082 3.3251 -52.0576 -54.2237 -64.9187 -2.2275 0.8646 0.9323 5.0091 2.8430 -7.8520 -2.2275 0.8646 0.9323 -12.9181 28.3081 -0.0538 -0.2927 -20.3496 -0.5618 -4.7375 -0.9718 7.0345 6.9136 -949.9868 -549.2798 -241.2114 3.3031 54.4123 30.5914 7.4498 1.0001 1.9828 -287.6729 -229.0386 -159.1930 -1.9880 16.8106 -8.7911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL006 CPYE 2010-05-17T00:00:00.000 1 NCOOHEt2NH2NH2_C1_1 0 1 C5N1=1.35443592 C1N=1.45617105 H1AC=1.09234891 H1BC=1.09621695 C2N=1.45543488 H2AC=1.09295131 H2BC=1.09243828 C3C=1.52336492 H3AC=1.10346443 H3BC=1.09316737 C4C=1.52677791 H4AC=1.10409031 H4BC=1.09713813 N2C=1.46703953 H2NAN=1.01855452 H2NBN=1.01945523 N3C=1.46176392 H3NAN=1.01828296 H3NBN=1.0191796 O1C=1.2307836 O2C=1.37402435 H1O=0.97682718 C1NH=122.09113931 H1ACN=109.33483655 H1BCN=107.46218872 C2NH=117.69796015 H2ACN=107.87028159 H2BCN=106.8624847 C3CN=112.51809857 H3ACC=108.71516156 H3BCC=108.07351529 C4CN=112.92706544 H4ACC=107.03551739 H4BCC=110.14857263 N2CC=110.15239242 H2NANC=109.95775478 H2NBNC=109.39330242 N3CC=110.03886589 H3NANC=110.18112228 H3NBNC=109.65413957 O1CN=126.48117815 O2CN=111.69093284 H1OC=103.50466642 C1NHX=85.49821159 H1ACNH=327.98927736 H1BCNH=211.92324839 H2ACNH=-143.08225283 H2BCNH=-27.10070092 C3CNH=90.77933234 H3ACCN=190.58923023 H3BCCN=-53.29044433 C4CNH=93.5601654 H4ACCN=-174.43881013 H4BCCN=70.0758335 N2CCN=65.11071948 H2NANCC=194.78301692 H2NBNCC=78.79019846 N3CCN=-48.83611243 H3NANCC=-168.91925692 H3NBNCC=-50.76646108 O1CNX=88.01930977 O2CNO=178.33189838 H1OCO=-2.42494117 Version=AM64L-G03RevD.02 State=1-A HF=-509.9816142 MP2=-511.4787867 RMSD=9.087e-09 RMSF=7.349e-06 Thermal=0. Dipole=-0.1417947,-0.5423657,-1.0666508 PG=C01 [X(C5H13N3O2)] 1 C5N1 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 H3NBN 13 H3NBNC 7 H3NBNCC 0 2 O1C 1 O1CN 3 O1CNX 0 2 O2C 1 O2CN 22 O2CNO 0 23 H1O 2 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.3544;.0968,-1.2299,-.7736;.702,-1.9553,-.2253;.6329,-.9942,-1.7003;.1011,1.2847,-.6765;-.5288,1.2444,-1.5687;-.3177,2.033,.0002;-1.2679,-1.8229,-1.0998;-1.1242,-2.8361,-1.5125;-1.8238,-1.9293,-.1645;1.5384,1.6591,-1.0303;1.5139,2.6832,-1.4421;1.9122,1.0086,-1.8308;-2.0129,-.9203,-1.9844;-2.9957,-1.187,-2.0055;-1.673,-1.0259,-2.9397;2.4033,1.4824,.1349;3.3158,1.8996,-.0385;1.9963,1.9581,.9391;.0342,.989,2.0862;-.0813,-1.2741,1.8623;-.0584,-1.1363,2.8291; 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 NCOOHEt2NH2NH2_C1_1 Z-Matrix taken from the checkpoint file: NCOOHEt2NH2NH2_C1_1.chk Charge = 0 Multiplicity = 1 N C,1,C5N1 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 H,19,H3NBN,13,H3NBNC,7,H3NBNCC,0 O,2,O1C,1,O1CN,3,O1CNX,0 O,2,O2C,1,O2CN,22,O2CNO,0 H,23,H1O,2,H1OC,22,H1OCO,0 Variables: C5N1=1.35443592 C1N=1.45617105 H1AC=1.09234891 H1BC=1.09621695 C2N=1.45543488 H2AC=1.09295131 H2BC=1.09243828 C3C=1.52336492 H3AC=1.10346443 H3BC=1.09316737 C4C=1.52677791 H4AC=1.10409031 H4BC=1.09713813 N2C=1.46703953 H2NAN=1.01855452 H2NBN=1.01945523 N3C=1.46176392 H3NAN=1.01828296 H3NBN=1.0191796 O1C=1.2307836 O2C=1.37402435 H1O=0.97682718 C1NH=122.09113931 H1ACN=109.33483655 H1BCN=107.46218872 C2NH=117.69796015 H2ACN=107.87028159 H2BCN=106.8624847 C3CN=112.51809857 H3ACC=108.71516156 H3BCC=108.07351529 C4CN=112.92706544 H4ACC=107.03551739 H4BCC=110.14857263 N2CC=110.15239242 H2NANC=109.95775478 H2NBNC=109.39330242 N3CC=110.03886589 H3NANC=110.18112228 H3NBNC=109.65413957 O1CN=126.48117815 O2CN=111.69093284 H1OC=103.50466642 C1NHX=85.49821159 H1ACNH=327.98927736 H1BCNH=211.92324839 H2ACNH=-143.08225283 H2BCNH=-27.10070092 C3CNH=90.77933234 H3ACCN=190.58923023 H3BCCN=-53.29044433 C4CNH=93.5601654 H4ACCN=-174.43881013 H4BCCN=70.0758335 N2CCN=65.11071948 H2NANCC=194.78301692 H2NBNCC=78.79019846 N3CCN=-48.83611243 H3NANCC=-168.91925692 H3NBNCC=-50.76646108 O1CNX=88.01930977 O2CNO=178.33189838 H1OCO=-2.42494117 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) 0.00459 0.00692 0.00891 0.01331 0.01392 0.01499 0.02955 0.06054 0.08715 0.09043 0.10378 0.14507 0.15073 0.16199 0.16724 0.16945 0.17337 0.17858 0.18031 0.18312 0.18374 0.19780 0.22143 0.22629 0.25326 0.26450 0.27211 0.27333 0.30561 0.30876 0.32022 0.32923 0.33280 0.33685 0.34100 0.34725 0.35612 0.35994 0.36130 0.36998 0.37650 0.39083 0.39215 0.41349 0.42217 0.42476 0.42964 0.44061 0.45034 0.45692 0.46207 0.46543 0.46647 0.48322 0.49592 0.50521 0.51157 0.51531 0.53303 0.57032 0.69710 0.84356 1.07704 Angle between quadratic step and forces= 71.38 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000011 0.000572 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.782572e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.354436 0.000000 1.456171 2.459788 0.000000 2.089725 2.609927 1.092349 0.000000 2.068849 3.274225 1.096217 1.761875 0.000000 1.455435 2.405274 2.516428 3.326019 2.554289 0.000000 2.071014 3.220735 2.673125 3.682129 2.525534 1.092951 0.000000 2.057702 2.463327 3.378933 4.122836 3.599974 1.092438 1.768685 0.000000 2.477936 3.309656 1.523365 2.159379 2.158848 3.422087 3.189772 4.120844 0.000000 3.405178 4.186523 2.148722 2.401631 2.552533 4.379676 4.124125 5.162147 1.103464 0.000000 2.659977 3.058692 2.132821 2.526636 3.044414 3.781175 3.704239 4.242141 1.093167 1.768853 0.000000 2.486089 3.287249 3.238813 3.796240 2.882488 1.526778 2.176058 2.155665 4.472638 5.246793 4.993023 0.000000 3.401606 4.160754 4.215069 4.863701 3.790250 2.130204 2.501734 2.420263 5.306648 6.117782 5.835011 1.104090 0.000000 2.832999 3.849655 3.069884 3.581538 2.380128 2.165352 2.466355 3.061827 4.320349 4.909519 5.036449 1.097138 1.764637 0.000000 2.972643 4.005825 2.452087 3.396532 2.662052 3.322926 2.657320 3.941439 1.467040 2.163966 2.089481 4.491696 5.071241 4.376186 0.000000 3.795389 4.655322 3.329091 4.175187 3.646517 4.179211 3.491145 4.643635 2.051761 2.542623 2.305105 5.441432 5.969261 5.379497 1.018555 0.000000 3.534590 4.721352 2.804616 3.724600 2.618095 3.688970 2.888424 4.453911 2.045657 2.369604 2.922460 4.600878 5.114322 4.268810 1.019455 1.627366 0.000000 2.826934 3.075826 3.674452 3.852567 3.554686 2.448935 3.399417 2.779379 5.091895 5.814380 5.440367 1.461764 2.172473 2.080761 5.455927 6.391853 5.688654 0.000000 3.821642 4.067410 4.549309 4.661318 4.281816 3.334587 4.189523 3.636176 5.999550 6.656894 6.410336 2.049556 2.414732 2.444654 6.335141 7.296000 6.470247 1.018283 0.000000 2.949791 2.826969 4.087113 4.283211 4.188258 2.579802 3.629728 2.498333 5.395206 6.223556 5.560830 2.043929 2.535502 2.929374 5.736372 6.594105 6.116646 1.019180 1.643301 0.000000 2.309027 1.230784 3.620221 3.802405 4.316186 2.779292 3.706870 2.359033 4.444442 5.378164 4.127291 3.524774 4.184323 4.344025 4.940262 5.536890 5.677536 3.108654 4.014090 2.470763 0.000000 2.257900 1.374024 2.642271 2.331407 3.644229 3.609188 4.279630 3.802693 3.237762 3.862234 2.751988 4.426486 5.396637 4.777442 4.318959 4.843637 5.065021 4.093349 5.022572 3.951662 2.277147 0.000000 3.049269 1.862525 3.607226 3.252400 4.584017 4.263254 5.022892 4.256036 4.167753 4.782762 3.564667 5.025731 5.941623 5.495301 5.199628 5.657093 5.991483 4.491771 5.368915 4.167551 2.253273 0.976827 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0397,.0681,-.0626;.4928,1.3004,-.2424;-1.0735,-.1907,.9298;-.929,.4743,1.7843;-.9345,-1.2168,1.2897;.589,-1.0479,-.7536;-.2006,-1.7337,-1.0709;1.0632,-.6397,-1.6491;-2.4786,-.0243,.3655;-3.2001,-.0444,1.2002;-2.5439,.9645,-.0961;1.6334,-1.7636,.0998;2.1158,-2.5188,-.5451;1.1442,-2.3133,.9136;-2.7327,-1.0371,-.665;-3.5571,-.783,-1.2065;-2.9536,-1.9265,-.2183;2.5445,-.7894,.6979;3.3434,-1.2646,1.1135;2.9006,-.1647,-.0243;1.4407,1.5886,-.9727;-.1824,2.2555,.4785;.3016,3.0793,.2752; 1.6024972 1.0348951 0.7516175 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -509.981614234 0.0000 0.6048435955e-01 0.3378857440e+00 0.6048435955e-01 -0.1952409836e+00 -0.1106690506e+01 -0.1952409836e+00 0.1207830478e+01 -0.1497172473e+01 -0.51147878670696e+03 0.6048435955e-01 0.3378857440e+00 0.6048435955e-01 -0.1952409836e+00 -0.1106690506e+01 -0.1952409836e+00 0.1708130243e+01 -0.1497172473e+01 -0.51147878670696e+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT15971.800S 2010-05-17T07:17:07.000 -20.60551 -20.51971 -15.58079 -15.55055 -15.53078 -11.39667 -11.26081 -11.25268 -11.24853 -11.24491 -1.44459 -1.32993 -1.24921 -1.17920 -1.16118 -1.00384 -0.97129 -0.85745 -0.84339 -0.75745 -0.70896 -0.69399 -0.66937 -0.65655 -0.64292 -0.61734 -0.61114 -0.58819 -0.58574 -0.56899 -0.54767 -0.53033 -0.51184 -0.50207 -0.49280 -0.46943 -0.43473 -0.40113 -0.37962 -0.36022 0.21253 0.22935 0.23857 0.24679 0.26493 0.28706 0.29252 0.30144 0.31745 0.32412 0.33515 0.34113 0.35253 0.37079 0.38550 0.39201 0.42160 0.43476 0.45192 0.46884 0.49110 0.55374 0.63170 0.71501 0.72621 0.74472 0.77837 0.78417 0.79967 0.80609 0.84169 0.86650 0.87298 0.90480 0.92455 0.94994 0.97355 0.99662 1.00226 1.02001 1.03894 1.05879 1.07719 1.08869 1.10618 1.11612 1.13207 1.14093 1.15949 1.17696 1.19122 1.19390 1.20633 1.22306 1.22671 1.23342 1.23885 1.24904 1.26261 1.26952 1.28395 1.30683 1.35929 1.37641 1.40515 1.45612 1.49593 1.49980 1.58618 1.59654 1.64348 1.67511 1.68641 1.72440 1.75119 1.81089 1.84201 1.89361 1.90479 1.97285 2.00818 2.03286 2.04447 2.07804 2.11003 2.12521 2.14170 2.16926 2.18189 2.23397 2.23916 2.26541 2.29048 2.32291 2.34714 2.35512 2.38091 2.40628 2.42475 2.43473 2.45306 2.50690 2.57039 2.61526 2.62448 2.66072 2.70529 2.71613 2.72246 2.76430 2.81727 2.83292 2.85892 2.86690 2.89970 2.96361 2.99522 3.04643 3.05612 3.08474 3.09427 3.12093 3.14314 3.33117 3.51166 3.57794 4.20952 4.23620 4.32369 4.49318 4.66333 4.70500 4.77474 4.91205 4.93680 4.98620 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.647932 1.040990 -0.111204 0.208533 0.169071 -0.158704 0.207335 0.211835 -0.133567 0.138827 0.185591 -0.116112 0.137113 0.150514 -0.840712 0.341824 0.327767 -0.858433 0.332425 0.362145 -0.670540 -0.750462 0.473696 0.00000 81.995 3.248 83.367 -4.297 0.181 65.123 63.576 3.402 69.117 -4.431 -1.257 60.985 -1.7451 -0.6567 -0.0009 -0.0007 0.0014 0.7099 50.4641 69.1815 96.0540 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 50.4641 69.1815 96.0540 116.7068 145.9150 178.6167 230.8018 247.7909 288.2447 327.3676 358.2655 434.2470 478.0312 510.4408 549.3922 593.7156 622.0763 754.2137 764.0733 859.9803 874.9861 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0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.01 -0.53 0.33 -0.31 -0.23 -0.46 0.50 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.05 -0.05 0.61 -0.19 0.41 -0.14 -0.56 0.28 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 0.00 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.06 0.56 -0.33 0.30 -0.25 -0.42 0.49 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 0.00 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 0.00 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.01 -0.47 -0.86 0.19 7 6 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 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 6 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 8 8 1 14.00307 12.00000 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 1.00783 15.99491 15.99491 1.00783 147.10078 1126.20556 1743.88802 2401.14300 0.99958 -0.0289 0.00126 0.02889 0.99952 0.01081 -0.00157 -0.01076 0.99994 asymmetric 1 0.07691 0.04967 0.03607 1.60250 1.03490 0.75162 539577.6 72.61 99.54 138.20 167.91 209.94 256.99 332.07 356.52 414.72 471.01 515.46 624.78 687.78 734.41 790.45 854.22 895.03 1085.14 1099.33 1237.32 1258.91 1328.29 1344.60 1387.53 1451.31 1501.85 1583.40 1589.31 1636.05 1656.03 1721.33 1732.83 1869.56 1875.15 1896.79 1957.85 1980.45 1991.22 2042.91 2084.07 2103.04 2115.27 2188.86 2224.27 2244.84 2251.28 2275.87 2467.57 2479.57 2647.86 4353.01 4363.87 4476.80 4486.07 4522.18 4566.17 4589.25 4611.04 5052.14 5058.98 5197.46 5212.34 5371.80 0.205514 0.216823 0.217767 0.168092 -511.273272 -511.261964 -511.261020 -511.310694 136.058 40.666 104.549 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 29.935 134.281 34.704 33.745 1 0.595 1.977 4.799 2 0.598 1.969 4.177 3 0.603 1.952 3.533 4 0.608 1.936 3.154 5 0.617 1.907 2.725 6 0.629 1.869 2.343 7 0.653 1.794 1.873 8 0.661 1.766 1.746 9 0.685 1.696 1.484 10 0.711 1.621 1.273 11 0.733 1.558 1.130 12 0.795 1.396 0.845 13 0.835 1.299 0.715 14 0.866 1.227 0.633 15 0.905 1.141 0.545 16 0.951 1.045 0.461 0.481984e-77 -77.316967 -178.028897 0.163240e+18 17.212827 39.633999 0.884161e-91 -91.053469 -209.658359 1 0.409625e+01 0.612387 1.410072 2 0.298151e+01 0.474437 1.092431 3 0.213819e+01 0.330045 0.759957 4 0.175235e+01 0.243621 0.560959 5 0.139125e+01 0.143407 0.330206 6 0.112501e+01 0.051158 0.117796 7 0.853066e+00 -0.069017 -0.158918 8 0.788468e+00 -0.103216 -0.237663 9 0.664074e+00 -0.177783 -0.409361 10 0.571675e+00 -0.242851 -0.559185 11 0.512196e+00 -0.290564 -0.669049 12 0.399911e+00 -0.398037 -0.916514 13 0.350456e+00 -0.455367 -1.048521 14 0.318987e+00 -0.496227 -1.142605 15 0.285814e+00 -0.543916 -1.252413 16 0.253125e+00 -0.596666 -1.373873 0.299451e+04 3.476326 8.004537 1 0.462665e+01 0.665267 1.531834 2 0.352315e+01 0.546931 1.259355 3 0.269587e+01 0.430699 0.991720 4 0.232229e+01 0.365916 0.842553 5 0.197837e+01 0.296308 0.682275 6 0.173112e+01 0.238327 0.548769 7 0.148880e+01 0.172836 0.397969 8 0.143364e+01 0.156440 0.360216 9 0.133126e+01 0.124263 0.286126 10 0.125948e+01 0.100192 0.230700 11 0.121578e+01 0.084856 0.195388 12 0.114026e+01 0.057003 0.131253 13 0.111059e+01 0.045553 0.104891 14 0.109309e+01 0.038655 0.089006 15 0.107593e+01 0.031782 0.073181 16 0.106042e+01 0.025478 0.058666 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.777362e+06 5.890624 13.563662 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4046 -1.9531 1.2082 3.3251 -52.0576 -54.2237 -64.9187 -2.2275 0.8646 0.9323 5.0091 2.8430 -7.8520 -2.2275 0.8646 0.9323 -12.9181 28.3081 -0.0538 -0.2927 -20.3496 -0.5619 -4.7375 -0.9718 7.0345 6.9136 -949.9868 -549.2798 -241.2114 3.3031 54.4123 30.5914 7.4498 1.0001 1.9828 -287.6729 -229.0386 -159.1930 -1.9880 16.8106 -8.7911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL006 CPYE 2010-05-17T00:00:00.000 1 NCOOHEt2NH2NH2_C1_1 0 1 C5N1=1.35443592 C1N=1.45617105 H1AC=1.09234891 H1BC=1.09621695 C2N=1.45543488 H2AC=1.09295131 H2BC=1.09243828 C3C=1.52336492 H3AC=1.10346443 H3BC=1.09316737 C4C=1.52677791 H4AC=1.10409031 H4BC=1.09713813 N2C=1.46703953 H2NAN=1.01855452 H2NBN=1.01945523 N3C=1.46176392 H3NAN=1.01828296 H3NBN=1.0191796 O1C=1.2307836 O2C=1.37402435 H1O=0.97682718 C1NH=122.09113931 H1ACN=109.33483655 H1BCN=107.46218872 C2NH=117.69796015 H2ACN=107.87028159 H2BCN=106.8624847 C3CN=112.51809857 H3ACC=108.71516156 H3BCC=108.07351529 C4CN=112.92706544 H4ACC=107.03551739 H4BCC=110.14857263 N2CC=110.15239242 H2NANC=109.95775478 H2NBNC=109.39330242 N3CC=110.03886589 H3NANC=110.18112228 H3NBNC=109.65413957 O1CN=126.48117815 O2CN=111.69093284 H1OC=103.50466642 C1NHX=85.49821159 H1ACNH=327.98927736 H1BCNH=211.92324839 H2ACNH=-143.08225283 H2BCNH=-27.10070092 C3CNH=90.77933234 H3ACCN=190.58923023 H3BCCN=-53.29044433 C4CNH=93.5601654 H4ACCN=-174.43881013 H4BCCN=70.0758335 N2CCN=65.11071948 H2NANCC=194.78301692 H2NBNCC=78.79019846 N3CCN=-48.83611243 H3NANCC=-168.91925692 H3NBNCC=-50.76646108 O1CNX=88.01930977 O2CNO=178.33189838 H1OCO=-2.42494117 Version=AM64L-G03RevD.02 State=1-A HF=-509.9816142 MP2=-511.4787867 RMSD=2.052e-09 RMSF=7.348e-06 ZeroPoint=0.2055142 Thermal=0.2168226 Dipole=-0.1417948,-0.5423655,-1.0666508 DipoleDeriv=-0.43171,-0.0877164,-0.0534737,-0.160305,-0.6919761,0.0170665,0.0244563,-0.1149996,-1.3223296,0.3735193,0.1017189,-0.0220307,0.1437113,1.509505,-0.0719448,-0.0229886,0.0842645,2.2609866,0.2411984,0.0783869,-0.0119604,0.0966608,0.4770694,0.2918756,0.0621276,0.2698203,0.330253,0.004082,0.0270935,-0.0469113,0.0188427,-0.0575678,-0.0208071,-0.0695498,0.0287046,0.0373596,0.008951,-0.0233856,0.0571981,-0.0609748,0.029062,0.0146268,0.0695068,-0.0114637,-0.1072978,0.2482415,0.1031047,-0.0158886,0.1310147,0.4480247,-0.3065921,-0.0839756,-0.2272132,0.2010071,0.0170856,-0.0044129,-0.0295115,-0.0144335,0.0822028,0.0366227,-0.0469575,0.0459084,-0.0550459,0.0307554,-0.0100613,0.035637,0.0007291,-0.0272803,-0.0151216,0.0570756,-0.0721934,0.0414074,0.2674262,-0.1521096,0.1475487,-0.0665547,0.365152,-0.0108279,0.1814672,-0.0755053,0.3097176,-0.024889,0.0527286,-0.0568911,0.0458539,-0.2487935,-0.0510394,-0.0410159,-0.0877914,-0.0424015,-0.0100114,-0.0020544,0.0622624,0.0317069,0.0485926,0.0222799,0.0537279,0.0342275,-0.0524467,0.249614,-0.0765288,0.1503289,0.0250414,0.2972523,0.0677965,0.1664585,-0.0433595,0.3985595,-0.0348657,0.0002439,-0.027522,0.0030942,-0.2034876,0.1426699,-0.0606338,0.0975463,-0.0793301,-0.0113554,0.0272155,0.0286137,0.0581393,-0.0339445,-0.1070383,0.0155766,-0.0825064,-0.098283,-0.4224571,0.0277931,-0.1810572,0.1108219,-0.6303002,0.0483478,-0.137805,0.0488967,-0.3332778,0.0447228,-0.0449559,-0.0333216,-0.1683525,0.2084192,-0.0008051,-0.0761752,0.039723,0.134229,0.1342074,0.0545313,0.0653054,0.057152,0.2438599,-0.0642708,0.0308812,0.0155713,0.028354,-0.4646879,0.0141117,-0.1492374,0.0639263,-0.5147183,0.1011234,-0.156555,0.0847448,-0.4720161,0.069568,-0.0852403,0.0118945,-0.2102703,0.1953481,-0.0098676,0.0325698,0.0230398,0.1452657,0.1737441,0.0962376,0.0198078,0.087313,0.2251992,-0.1278309,-0.0161157,-0.0641394,0.1442494,-0.4207387,-0.04365,0.0397053,-0.0963205,-0.94467,-0.328527,-0.0152595,-0.2994666,-1.0660491,-0.3882695,-0.0496112,0.0208321,-0.0905456,-1.0744132,0.5111919,0.0424675,0.3828358,-0.7221131,0.3458692,-0.0034392,-0.0113285,-0.0062506,0.2974644,-0.1389282,-0.0092833,-0.0766446,0.3192019 Polar=68.0031017,6.9799393,76.9198635,2.3950575,0.857655,85.5622404 PG=C01 [X(C5H13N3O2)] NImag=0 1 C5N1 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 H3NBN 13 H3NBNC 7 H3NBNCC 0 2 O1C 1 O1CN 3 O1CNX 0 2 O2C 1 O2CN 22 O2CNO 0 23 H1O 2 H1OC 22 H1OCO 0 Gaussian 03 17-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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0397,.0681,-.0626;.4928,1.3004,-.2424;-1.0735,-.1907,.9298;-.929,.4743,1.7843;-.9345,-1.2168,1.2897;.589,-1.0479,-.7536;-.2006,-1.7337,-1.0709;1.0632,-.6397,-1.6491;-2.4786,-.0243,.3655;-3.2001,-.0444,1.2002;-2.5439,.9645,-.0961;1.6334,-1.7636,.0998;2.1158,-2.5188,-.5451;1.1442,-2.3133,.9136;-2.7327,-1.0371,-.665;-3.5571,-.783,-1.2065;-2.9536,-1.9265,-.2183;2.5445,-.7894,.6979;3.3434,-1.2646,1.1135;2.9006,-.1647,-.0243;1.4407,1.5886,-.9727;-.1824,2.2555,.4785;.3016,3.0793,.2752; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NCOOHEt2NH2NH2_C1_1 #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) 0.00443 0.00664 0.00872 0.01336 0.01397 0.01492 0.02955 0.06063 0.08714 0.09019 0.10363 0.14497 0.15072 0.16199 0.16720 0.16948 0.17335 0.17860 0.18031 0.18312 0.18372 0.19781 0.22132 0.22626 0.25327 0.26448 0.27211 0.27332 0.30561 0.30860 0.32021 0.32923 0.33280 0.33685 0.34102 0.34724 0.35612 0.35994 0.36129 0.36998 0.37648 0.39079 0.39215 0.41342 0.42202 0.42465 0.42965 0.44058 0.45034 0.45692 0.46207 0.46540 0.46647 0.48322 0.49592 0.50518 0.51157 0.51523 0.53302 0.57012 0.69697 0.84343 1.07703 -6.34700511e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.001002 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.397307e-08 Optimization completed. -- Stationary point found. 1 1.6024972 1.0348951 0.7516175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0724 AuxInfo=1/0/N:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0401,.0657,-.0897;.4882,1.3012,-.2476;-1.0573,-.2129,.9191;-.8888,.429,1.7881;-.9172,-1.2504,1.2454;.6066,-1.0416,-.7831;-.1748,-1.7316,-1.115;1.0898,-.6239,-1.6703;-2.4727,-.0251,.3864;-3.1758,-.0592,1.2354;-2.5472,.9694,-.0624;1.6383,-1.7624,.0834;2.1472,-2.497,-.5635;1.1392,-2.3291,.8792;-2.7549,-1.0246,-.6527;-3.5482,-.7394,-1.2249;-3.0058,-1.9189,-.231;2.5282,-.7917,.7228;3.2832,-1.2642,1.2182;2.9479,-.1718,.029;1.4365,1.6064,-.9776;-.1853,2.2444,.4959;.2895,3.0802,.3131; 1.5960254 1.0312678 0.7519872 -20.61611 -20.53251 -15.58979 -15.55976 -15.54176 -11.40555 -11.26684 -11.25806 -11.25447 -11.25075 -1.45418 -1.34030 -1.25728 -1.18604 -1.16888 -1.00994 -0.97797 -0.86426 -0.84937 -0.76465 -0.71614 -0.70179 -0.67638 -0.66372 -0.64967 -0.62451 -0.61801 -0.59543 -0.59230 -0.57570 -0.55416 -0.53672 -0.51791 -0.50742 -0.49857 -0.47769 -0.44424 -0.40661 -0.38544 -0.36743 0.06929 0.08032 0.08058 0.08546 0.09820 0.10777 0.11042 0.12416 0.13371 0.14323 0.15647 0.16076 0.16509 0.17881 0.18639 0.19041 0.20476 0.21222 0.21833 0.22692 0.23886 0.24570 0.25547 0.25697 0.27344 0.28862 0.29412 0.30869 0.31363 0.32397 0.33136 0.33923 0.35169 0.35980 0.37373 0.37714 0.38759 0.38905 0.39598 0.40995 0.41111 0.42538 0.43042 0.43144 0.43946 0.46072 0.46281 0.47413 0.47872 0.49531 0.50055 0.50423 0.51109 0.53316 0.53624 0.54066 0.56663 0.57256 0.58716 0.62328 0.63996 0.67629 0.75653 0.88136 0.89303 0.90531 0.92128 0.93915 0.95563 0.97479 1.00757 1.02415 1.03464 1.04797 1.08395 1.11275 1.12229 1.13944 1.17040 1.19211 1.19595 1.20527 1.23686 1.25311 1.28201 1.29133 1.30369 1.32143 1.33455 1.34059 1.35405 1.36024 1.36953 1.38312 1.40551 1.41519 1.43161 1.44038 1.45021 1.47069 1.47090 1.50869 1.54138 1.56289 1.58602 1.60900 1.62109 1.62334 1.68664 1.69346 1.69882 1.72464 1.77609 1.78780 1.79756 1.84354 1.87923 1.92085 1.93379 2.00122 2.03749 2.05312 2.10616 2.11005 2.13907 2.16509 2.18577 2.20149 2.21899 2.25018 2.26236 2.27994 2.31155 2.33920 2.38741 2.40299 2.41761 2.42160 2.43892 2.48659 2.53368 2.54538 2.60784 2.63300 2.65022 2.69289 2.71416 2.73181 2.73927 2.78451 2.85395 2.88202 2.89928 2.92204 2.96170 3.00478 3.06792 3.07707 3.10336 3.10906 3.15826 3.20382 3.25718 3.45661 3.55760 3.60879 4.39736 4.43774 4.59002 4.66338 4.76700 4.81109 4.96332 5.01016 5.03864 5.10288 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.146696 0.991587 -0.307891 0.231366 0.189383 -0.473898 0.238193 0.236404 -0.287030 0.173068 0.207068 -0.105915 0.170849 0.173954 -0.941742 0.392617 0.387790 -1.020830 0.402806 0.431676 -0.699899 -0.789342 0.546480 0.00000 -2.4958 -2.1315 1.3076 3.5330 -53.7511 -55.4381 -66.2422 -2.6204 0.9719 0.9042 4.7260 3.0390 -7.7650 -2.6204 0.9719 0.9042 -13.3424 26.4933 0.4219 -0.9458 -20.3697 -0.1492 -5.3878 -1.7772 8.0554 7.0839 -990.9290 -567.0750 -253.6145 -1.2603 55.9112 28.1299 8.2797 0.4276 2.0135 -296.7667 -235.0701 -165.0778 -2.7071 17.6602 -10.4408 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0.6303340202e-01 0.3476026398e+00 0.6303340202e-01 -0.1992058563e+00 -0.1123562767e+01 -0.1992058563e+00 0.1213947875e+01 -0.1521974479e+01 -0.51151933526406e+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 6 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 8 8 1 0.000029495 0.000659661 0.001994475 -0.000884175 -0.003936380 -0.007081440 0.000095310 -0.001254365 -0.001104640 0.000365680 -0.000286646 0.000451583 0.000326001 0.000474353 -0.000422723 0.000359307 0.001606312 0.000001116 -0.000083525 0.000094312 -0.000507018 -0.000701045 0.000655283 0.000138256 0.001194694 -0.001181147 0.003046997 0.000192278 0.000441628 -0.000437941 -0.000902680 -0.000001017 0.000231372 -0.001722746 -0.001162984 -0.003707345 0.000086996 -0.000084662 0.001049564 0.000442848 -0.000331523 -0.000029956 0.000091630 -0.001892094 -0.001073658 -0.001455954 0.000926965 0.000165995 0.000088377 0.001231538 -0.001533740 -0.000017328 0.001582209 -0.000463742 0.001655405 -0.000507411 0.000272368 0.000395749 0.000217471 0.002427769 0.000304082 0.005018347 0.003770621 0.000161651 -0.000877392 0.000556721 -0.000022049 -0.001392457 0.002255366 0.007081440 0.001626405 0.6313292267e-01 0.3482285081e+00 0.6313292267e-01 -0.1992516377e+00 -0.1124153284e+01 -0.1992516377e+00 0.1214287591e+01 -0.1522656560e+01 -0.51151965393146e+03 10 -509.996984302 0.0000 0.6313621884e-01 0.3482560359e+00 0.6313621884e-01 -0.1992494346e+00 -0.1124172846e+01 -0.1992494346e+00 0.1214301640e+01 -0.1522671716e+01 -0.51151965601731e+03 PT5455S 2010-05-17T09:03:06.000 -20.61533 -20.53086 -15.58969 -15.55846 -15.54281 -11.40504 -11.26646 -11.25814 -11.25523 -11.25207 -1.45056 -1.33671 -1.25558 -1.18327 -1.16741 -1.00899 -0.97789 -0.86374 -0.84907 -0.76439 -0.71440 -0.69990 -0.67453 -0.66248 -0.65052 -0.62314 -0.61693 -0.59377 -0.59190 -0.57506 -0.55396 -0.53558 -0.51875 -0.50785 -0.49782 -0.47606 -0.44218 -0.40379 -0.38443 -0.36728 0.06967 0.08013 0.08079 0.08568 0.09869 0.10737 0.11044 0.12377 0.13427 0.14369 0.15651 0.16056 0.16546 0.17904 0.18711 0.19007 0.20411 0.21325 0.21829 0.22610 0.23864 0.24612 0.25428 0.25656 0.27414 0.28969 0.29334 0.30907 0.31398 0.32359 0.33112 0.33817 0.35231 0.35839 0.37336 0.37582 0.38660 0.39016 0.39679 0.41117 0.41161 0.42561 0.43010 0.43310 0.43999 0.45943 0.46305 0.47537 0.47687 0.49390 0.49866 0.50316 0.51237 0.53276 0.53437 0.53855 0.56659 0.57243 0.59002 0.62322 0.63553 0.67547 0.75577 0.88268 0.89329 0.90551 0.92375 0.93914 0.95610 0.97552 1.01050 1.02539 1.03645 1.04985 1.08485 1.11232 1.12582 1.14022 1.17205 1.19097 1.19548 1.20679 1.23718 1.25433 1.27938 1.29283 1.30242 1.31805 1.33271 1.33992 1.35384 1.36230 1.36564 1.38105 1.40814 1.41356 1.42793 1.43478 1.44723 1.46806 1.47263 1.50851 1.53903 1.56070 1.58703 1.60815 1.61963 1.62348 1.68227 1.69198 1.70234 1.72168 1.78155 1.78568 1.79672 1.84968 1.87740 1.91849 1.93608 2.00163 2.03905 2.05944 2.09838 2.11528 2.13951 2.16428 2.18456 2.20526 2.21802 2.24897 2.25756 2.28035 2.30906 2.33762 2.38539 2.39860 2.41605 2.42171 2.43594 2.48572 2.52970 2.54988 2.60166 2.62589 2.65052 2.68963 2.71007 2.73037 2.74051 2.78359 2.85342 2.89170 2.89596 2.91585 2.95800 3.00305 3.06590 3.07590 3.10337 3.10707 3.15749 3.20135 3.25547 3.44930 3.55238 3.60644 4.39671 4.43122 4.58821 4.66520 4.76669 4.81046 4.96105 5.01037 5.03464 5.10064 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.128601 0.994964 -0.301394 0.230744 0.187562 -0.466127 0.235971 0.237321 -0.298113 0.173584 0.207409 -0.115644 0.171940 0.174658 -0.942341 0.391461 0.386734 -1.020085 0.401190 0.427933 -0.703443 -0.792751 0.547027 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3915 -2.1880 1.4128 3.5359 -53.7646 -55.5395 -65.8646 -2.8057 1.5763 1.0193 4.6250 2.8501 -7.4750 -2.8057 1.5763 1.0193 -12.4859 26.4348 0.7540 -1.7335 -19.6956 0.8018 -4.7267 -2.4356 9.0165 7.0182 -998.1562 -565.6952 -256.7606 0.9699 60.2861 27.2864 10.7087 3.5490 1.6296 -298.0081 -231.5107 -165.1931 -3.6348 18.8161 -11.5814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL006 CPYE 2010-05-17T00:00:00.000 1 NCOOHEt2NH2NH2_C1_1 0 1 C5N1=1.35298141 C1N=1.45940501 H1AC=1.0934122 H1BC=1.09661648 C2N=1.45779591 H2AC=1.0940435 H2BC=1.09319139 C3C=1.52387914 H3AC=1.10290183 H3BC=1.09368957 C4C=1.52797667 H4AC=1.10326105 H4BC=1.09704101 N2C=1.46911301 H2NAN=1.0189173 H2NBN=1.0199661 N3C=1.46389132 H3NAN=1.01919584 H3NBN=1.02061885 O1C=1.23502051 O2C=1.37701884 H1O=0.97850734 C1NH=121.81175553 H1ACN=109.26165779 H1BCN=107.29132198 C2NH=117.70284307 H2ACN=107.84857869 H2BCN=106.96872872 C3CN=112.4738668 H3ACC=108.61436295 H3BCC=108.58602599 C4CN=112.83735126 H4ACC=107.03971146 H4BCC=110.35403344 N2CC=109.98915093 H2NANC=110.87333974 H2NBNC=110.57218338 N3CC=110.19973559 H3NANC=110.80423123 H3NBNC=110.84473671 O1CN=126.47302767 O2CN=111.8074623 H1OC=104.28868212 C1NHX=84.40465746 H1ACNH=327.60533091 H1BCNH=211.45520842 H2ACNH=-143.43908144 H2BCNH=-27.38368129 C3CNH=90.57356726 H3ACCN=190.75720826 H3BCCN=-52.63365527 C4CNH=93.71604326 H4ACCN=-173.55866271 H4BCCN=70.42220665 N2CCN=65.81509397 H2NANCC=198.6145104 H2NBNCC=80.57131614 N3CCN=-48.26395954 H3NANCC=-173.63325487 H3NBNCC=-53.86838625 O1CNX=88.13335675 O2CNO=178.4544689 H1OCO=-2.30792275 Version=AM64L-G03RevD.02 State=1-A HF=-509.9969843 MP2=-511.519656 RMSD=3.262e-09 RMSF=5.302e-06 Thermal=0. Dipole=-0.0482797,-0.5715539,-1.2078237 PG=C01 [X(C5H13N3O2)] 1 C5N1 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 H3NBN 13 H3NBNC 7 H3NBNCC 0 2 O1C 1 O1CN 3 O1CNX 0 2 O2C 1 O2CN 22 O2CNO 0 23 H1O 2 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.353;.1209,-1.2343,-.7693;.746,-1.9426,-.2188;.6458,-.9881,-1.7001;.1258,1.2845,-.6777;-.5005,1.2535,-1.5742;-.2832,2.0421,-.004;-1.2329,-1.8568,-1.0883;-1.0681,-2.8694,-1.4931;-1.7961,-1.9627,-.1568;1.5714,1.6279,-1.0342;1.5709,2.6574,-1.4308;1.9311,.9754,-1.8394;-1.9898,-.978,-1.99;-2.9823,-1.2079,-1.9725;-1.679,-1.1,-2.9538;2.4409,1.4204,.1251;3.3872,1.7451,-.0694;2.0936,1.9337,.936;.0323,.9926,2.0871;-.0761,-1.2762,1.8645;-.0545,-1.1493,2.8345; 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 NCOOHEt2NH2NH2_C1_1 Z-Matrix taken from the checkpoint file: NCOOHEt2NH2NH2_C1_1.chk Charge = 0 Multiplicity = 1 N C,1,C5N1 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 H,19,H3NBN,13,H3NBNC,7,H3NBNCC,0 O,2,O1C,1,O1CN,3,O1CNX,0 O,2,O2C,1,O2CN,22,O2CNO,0 H,23,H1O,2,H1OC,22,H1OCO,0 Variables: C5N1=1.35298141 C1N=1.45940501 H1AC=1.0934122 H1BC=1.09661648 C2N=1.45779591 H2AC=1.0940435 H2BC=1.09319139 C3C=1.52387914 H3AC=1.10290183 H3BC=1.09368957 C4C=1.52797667 H4AC=1.10326105 H4BC=1.09704101 N2C=1.46911301 H2NAN=1.0189173 H2NBN=1.0199661 N3C=1.46389132 H3NAN=1.01919584 H3NBN=1.02061885 O1C=1.23502051 O2C=1.37701884 H1O=0.97850734 C1NH=121.81175553 H1ACN=109.26165779 H1BCN=107.29132198 C2NH=117.70284307 H2ACN=107.84857869 H2BCN=106.96872872 C3CN=112.4738668 H3ACC=108.61436295 H3BCC=108.58602599 C4CN=112.83735126 H4ACC=107.03971146 H4BCC=110.35403344 N2CC=109.98915093 H2NANC=110.87333974 H2NBNC=110.57218338 N3CC=110.19973559 H3NANC=110.80423123 H3NBNC=110.84473671 O1CN=126.47302767 O2CN=111.8074623 H1OC=104.28868212 C1NHX=84.40465746 H1ACNH=327.60533091 H1BCNH=211.45520842 H2ACNH=-143.43908144 H2BCNH=-27.38368129 C3CNH=90.57356726 H3ACCN=190.75720826 H3BCCN=-52.63365527 C4CNH=93.71604326 H4ACCN=-173.55866271 H4BCCN=70.42220665 N2CCN=65.81509397 H2NANCC=198.6145104 H2NBNCC=80.57131614 N3CCN=-48.26395954 H3NANCC=-173.63325487 H3NBNCC=-53.86838625 O1CNX=88.13335675 O2CNO=178.4544689 H1OCO=-2.30792275 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) 0.00375 0.00573 0.00841 0.01224 0.01278 0.01334 0.02628 0.05802 0.08277 0.08479 0.10323 0.14272 0.14871 0.15819 0.16364 0.16528 0.16919 0.17371 0.17615 0.17835 0.18077 0.19302 0.21410 0.22052 0.24556 0.25951 0.26759 0.26917 0.30053 0.30296 0.31422 0.32888 0.33176 0.33459 0.33783 0.34414 0.35221 0.35574 0.35754 0.36505 0.37146 0.38325 0.38520 0.40733 0.41466 0.41833 0.42528 0.43373 0.44584 0.45437 0.46056 0.46277 0.46565 0.47499 0.48971 0.49782 0.50464 0.50696 0.52301 0.54905 0.69087 0.81638 1.05472 Angle between quadratic step and forces= 74.49 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.001472 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.325754e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.352981 0.000000 1.459405 2.458070 0.000000 2.092420 2.607834 1.093412 0.000000 2.069737 3.273356 1.096616 1.765115 0.000000 1.457796 2.406155 2.520480 3.318119 2.545683 0.000000 2.073590 3.223354 2.687554 3.688642 2.520812 1.094043 0.000000 2.061662 2.468175 3.388755 4.121118 3.594700 1.093191 1.770475 0.000000 2.480391 3.305738 1.523879 2.163201 2.158370 3.447172 3.232107 4.156867 0.000000 3.406463 4.180291 2.147450 2.402873 2.553425 4.398416 4.162618 5.192018 1.102902 0.000000 2.665135 3.059055 2.140276 2.542901 3.048724 3.809211 3.745893 4.283843 1.093690 1.771363 0.000000 2.487755 3.289074 3.219619 3.754305 2.853657 1.527977 2.173629 2.161586 4.473285 5.234849 5.000259 0.000000 3.402410 4.156766 4.205318 4.827995 3.770603 2.130696 2.506373 2.419019 5.325056 6.124843 5.857037 1.103261 0.000000 2.839751 3.856448 3.050350 3.542036 2.350882 2.168935 2.461821 3.067541 4.312388 4.888582 5.035486 1.097041 1.768001 0.000000 2.979267 4.011418 2.451754 3.398885 2.651551 3.364115 2.714873 3.997243 1.469113 2.161960 2.089952 4.515161 5.119274 4.383189 0.000000 3.774115 4.627304 3.328422 4.185133 3.644962 4.189208 3.518042 4.660801 2.064749 2.579642 2.296413 5.445981 5.997098 5.378339 1.018917 0.000000 3.571267 4.751560 2.833699 3.751125 2.643682 3.758201 2.971717 4.530165 2.061963 2.374399 2.929351 4.657415 5.196044 4.310718 1.019966 1.634969 0.000000 2.826852 3.079468 3.637228 3.781671 3.514901 2.454056 3.401056 2.797079 5.070438 5.773604 5.429287 1.463891 2.169782 2.077813 5.464177 6.381145 5.727620 0.000000 3.810941 4.067135 4.476053 4.538486 4.200570 3.349415 4.197647 3.682934 5.946211 6.570456 6.373561 2.059509 2.446389 2.417777 6.325854 7.274115 6.486984 1.019196 0.000000 2.999756 2.880330 4.103128 4.263313 4.193114 2.626324 3.673296 2.558204 5.434319 6.242394 5.613061 2.061052 2.529584 2.940727 5.806379 6.640340 6.210201 1.020619 1.649171 0.000000 2.311367 1.235021 3.622979 3.800287 4.317728 2.781783 3.709071 2.360924 4.450135 5.380014 4.136734 3.537672 4.185025 4.361610 4.959385 5.514610 5.720012 3.135860 4.058550 2.541569 0.000000 2.260745 1.377019 2.641516 2.336689 3.648418 3.614026 4.290013 3.813877 3.224091 3.846588 2.741451 4.421608 5.389316 4.776817 4.313789 4.813873 5.081000 4.078288 4.986249 3.984137 2.282280 0.000000 3.059139 1.875837 3.609090 3.254669 4.591242 4.276885 5.040722 4.277220 4.156705 4.766013 3.555708 5.032210 5.943512 5.504792 5.201062 5.628758 6.012161 4.491211 5.353055 4.209922 2.270185 0.978507 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:2;3;6;9;12;1;15;18;21;22;4;5;7;8;10;11;13;14;16;17;19;20;23/rA:23nN0C0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0H0O0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0401,.0657,-.0897;.4882,1.3012,-.2476;-1.0573,-.2129,.9191;-.8888,.429,1.7881;-.9172,-1.2504,1.2454;.6066,-1.0416,-.7831;-.1748,-1.7316,-1.115;1.0898,-.6239,-1.6703;-2.4727,-.0251,.3864;-3.1758,-.0592,1.2354;-2.5472,.9694,-.0624;1.6383,-1.7624,.0834;2.1472,-2.497,-.5635;1.1392,-2.3291,.8792;-2.7549,-1.0246,-.6527;-3.5482,-.7394,-1.2249;-3.0058,-1.9189,-.231;2.5282,-.7917,.7228;3.2832,-1.2642,1.2182;2.9479,-.1718,.029;1.4365,1.6064,-.9776;-.1853,2.2444,.4959;.2895,3.0802,.3131; 1.5960254 1.0312678 0.7519872 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -509.996984302 0.0000 0.6313621915e-01 0.3482560375e+00 0.6313621915e-01 -0.1992494353e+00 -0.1124172850e+01 -0.1992494353e+00 0.1214301641e+01 -0.1522671720e+01 -0.51151965602206e+03 0.6313621915e-01 0.3482560375e+00 0.6313621915e-01 -0.1992494353e+00 -0.1124172850e+01 -0.1992494353e+00 0.1717281850e+01 -0.1522671720e+01 -0.51151965602206e+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT41993S 2010-05-17T22:28:49.000 -20.61533 -20.53086 -15.58969 -15.55846 -15.54281 -11.40504 -11.26646 -11.25814 -11.25523 -11.25207 -1.45056 -1.33671 -1.25558 -1.18327 -1.16741 -1.00899 -0.97789 -0.86374 -0.84907 -0.76439 -0.71440 -0.69990 -0.67454 -0.66248 -0.65052 -0.62314 -0.61693 -0.59377 -0.59190 -0.57506 -0.55396 -0.53558 -0.51875 -0.50785 -0.49782 -0.47606 -0.44218 -0.40379 -0.38443 -0.36728 0.06967 0.08013 0.08079 0.08568 0.09869 0.10737 0.11044 0.12377 0.13427 0.14369 0.15651 0.16056 0.16546 0.17904 0.18711 0.19007 0.20411 0.21325 0.21829 0.22610 0.23864 0.24612 0.25428 0.25656 0.27414 0.28969 0.29334 0.30907 0.31398 0.32359 0.33112 0.33817 0.35231 0.35839 0.37336 0.37582 0.38660 0.39016 0.39679 0.41117 0.41161 0.42561 0.43010 0.43310 0.43999 0.45943 0.46305 0.47537 0.47687 0.49390 0.49866 0.50316 0.51237 0.53276 0.53437 0.53855 0.56659 0.57243 0.59002 0.62322 0.63553 0.67547 0.75577 0.88268 0.89329 0.90551 0.92375 0.93914 0.95610 0.97552 1.01050 1.02539 1.03645 1.04985 1.08485 1.11232 1.12582 1.14022 1.17205 1.19097 1.19548 1.20679 1.23718 1.25433 1.27938 1.29283 1.30242 1.31805 1.33271 1.33992 1.35384 1.36230 1.36564 1.38105 1.40814 1.41356 1.42793 1.43478 1.44723 1.46806 1.47263 1.50851 1.53903 1.56070 1.58703 1.60815 1.61963 1.62348 1.68227 1.69198 1.70234 1.72168 1.78155 1.78568 1.79672 1.84968 1.87740 1.91849 1.93608 2.00163 2.03905 2.05944 2.09838 2.11528 2.13951 2.16428 2.18456 2.20526 2.21802 2.24897 2.25756 2.28035 2.30906 2.33762 2.38539 2.39860 2.41605 2.42171 2.43594 2.48572 2.52970 2.54988 2.60166 2.62589 2.65052 2.68963 2.71007 2.73037 2.74051 2.78359 2.85342 2.89170 2.89596 2.91585 2.95800 3.00305 3.06590 3.07590 3.10337 3.10707 3.15749 3.20135 3.25547 3.44930 3.55238 3.60644 4.39671 4.43122 4.58821 4.66520 4.76669 4.81046 4.96105 5.01037 5.03464 5.10064 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N C C H H C H H C H H C H H N H H N H H O O H -0.128601 0.994963 -0.301394 0.230744 0.187562 -0.466127 0.235971 0.237321 -0.298113 0.173584 0.207409 -0.115644 0.171940 0.174658 -0.942341 0.391461 0.386734 -1.020085 0.401190 0.427933 -0.703443 -0.792751 0.547027 0.00000 95.629 3.216 94.464 -5.825 1.623 79.267 70.666 2.983 74.720 -4.871 -0.501 69.562 -0.8900 -0.0011 -0.0010 -0.0006 0.0743 0.9694 44.0795 66.8609 87.4334 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 44.0795 66.8609 87.4334 111.2823 137.2873 178.7796 223.6239 234.2213 285.7170 324.6046 353.9837 429.3076 474.3442 505.9783 524.4125 589.4746 616.4857 745.8838 756.3516 847.8231 865.1009 914.8644 924.2178 954.6689 1002.5667 1021.9794 1085.1986 1089.9351 1128.4999 1140.3770 1185.5841 1195.9563 1287.3441 1292.6327 1304.5592 1347.5219 1360.7106 1372.8777 1412.8166 1438.4034 1446.8610 1455.4214 1504.6392 1530.8461 1544.2839 1546.3713 1565.9785 1709.0464 1716.9801 1798.0242 3029.6368 3034.4906 3104.2772 3114.6030 3130.5546 3163.9376 3177.3815 3190.8713 3507.7984 3512.3074 3615.4012 3615.6021 3707.9552 3.8002 3.3143 4.9894 7.1203 3.0817 2.1611 1.6217 1.6964 1.2742 3.6915 2.4945 2.0612 2.9275 2.3739 1.1857 3.8665 2.8174 9.6380 2.7951 1.4468 1.5070 1.9857 2.0032 1.8347 1.8149 1.4490 1.5575 2.5134 2.7102 2.5227 1.4560 1.3689 1.4218 1.4956 1.6798 1.2894 1.3714 1.4604 1.3427 1.3612 1.4992 1.4977 1.9248 1.1919 1.2589 1.1391 1.0880 1.1022 1.0885 6.9737 1.0696 1.0709 1.0670 1.0884 1.0625 1.0933 1.1022 1.1067 1.0502 1.0505 1.0933 1.0942 1.0647 0.0044 0.0087 0.0225 0.0520 0.0342 0.0407 0.0478 0.0548 0.0613 0.2292 0.1842 0.2238 0.3881 0.3581 0.1921 0.7916 0.6309 3.1592 0.9421 0.6127 0.6645 0.9792 1.0081 0.9852 1.0748 0.8917 1.0807 1.7592 2.0336 1.9329 1.2058 1.1536 1.3883 1.4723 1.6844 1.3795 1.4960 1.6217 1.5791 1.6593 1.8491 1.8692 2.5674 1.6457 1.7688 1.6049 1.5719 1.8968 1.8906 13.2833 5.7845 5.8097 6.0581 6.2210 6.1352 6.4482 6.5561 6.6391 7.6135 7.6357 8.4194 8.4280 8.6244 0.0212 5.9559 1.9510 3.5197 2.0231 11.5187 16.6320 15.1639 39.8440 9.1616 7.0234 5.1012 10.1849 56.3164 83.6265 31.4286 17.9566 30.0348 1.8622 120.0614 101.4259 36.3372 6.9504 8.4807 53.0098 30.2315 10.7486 27.1891 41.5171 27.5268 95.9405 146.3019 13.8991 26.6029 10.9536 4.7788 8.7235 20.7750 13.3620 19.6698 7.5428 3.4309 125.1136 36.1966 64.4798 12.3407 3.8305 115.3555 42.4393 560.7707 79.1699 71.5462 12.2936 42.8014 20.1023 14.3285 9.9599 4.6890 2.5138 0.2279 5.0843 6.8956 108.4106 0.01 -0.10 0.05 -0.06 -0.07 -0.01 0.00 -0.10 0.03 0.06 -0.21 0.10 -0.09 -0.15 -0.08 0.05 -0.08 0.07 0.08 -0.14 0.12 0.00 -0.10 0.04 0.01 0.08 0.05 0.00 -0.01 0.04 0.08 0.16 0.21 0.12 0.01 0.07 0.12 -0.02 0.09 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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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.01 -0.46 -0.87 0.17 7 6 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 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 6 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 1 8 8 1 14.00307 12.00000 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 1.00783 15.99491 15.99491 1.00783 147.10078 1130.77224 1750.02189 2399.96260 0.99957 -0.0292 0.00215 0.02917 0.99951 0.01124 -0.00247 -0.01117 0.99993 asymmetric 1 0.07660 0.04949 0.03609 1.59603 1.03127 0.75199 535849.4 63.42 96.20 125.80 160.11 197.53 257.22 321.74 336.99 411.08 467.03 509.30 617.68 682.47 727.99 754.51 848.12 886.98 1073.16 1088.22 1219.83 1244.69 1316.28 1329.74 1373.55 1442.47 1470.40 1561.36 1568.17 1623.66 1640.75 1705.79 1720.71 1852.20 1859.81 1876.97 1938.78 1957.76 1975.26 2032.73 2069.54 2081.71 2094.02 2164.84 2202.54 2221.88 2224.88 2253.09 2458.93 2470.35 2586.95 4358.97 4365.95 4466.36 4481.21 4504.16 4552.20 4571.54 4590.95 5046.93 5053.42 5201.75 5202.04 5334.91 0.204094 0.215567 0.216512 0.166301 -511.315562 -511.304089 -511.303144 -511.353355 135.271 41.097 105.676 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 29.942 133.493 35.135 34.866 1 0.595 1.980 5.067 2 0.598 1.970 4.244 3 0.601 1.958 3.717 4 0.607 1.940 3.246 5 0.614 1.916 2.841 6 0.629 1.868 2.341 7 0.649 1.805 1.930 8 0.654 1.789 1.846 9 0.684 1.700 1.499 10 0.709 1.626 1.287 11 0.730 1.567 1.148 12 0.791 1.406 0.861 13 0.831 1.307 0.725 14 0.861 1.237 0.643 15 0.879 1.196 0.600 16 0.947 1.054 0.468 17 0.976 0.997 0.422 0.321273e-76 -76.493125 -176.131930 0.241833e+18 17.383515 40.027022 0.587272e-90 -90.231161 -207.764926 1 0.469231e+01 0.671387 1.545925 2 0.308594e+01 0.489387 1.126856 3 0.235260e+01 0.371548 0.855521 4 0.183997e+01 0.264810 0.609748 5 0.148217e+01 0.170898 0.393507 6 0.112393e+01 0.050738 0.116828 7 0.883185e+00 -0.053949 -0.124221 8 0.839342e+00 -0.076061 -0.175137 9 0.670864e+00 -0.173365 -0.399189 10 0.577510e+00 -0.238440 -0.549029 11 0.519856e+00 -0.284117 -0.654203 12 0.406079e+00 -0.391389 -0.901207 13 0.354291e+00 -0.450640 -1.037638 14 0.323095e+00 -0.490670 -1.129809 15 0.306552e+00 -0.513495 -1.182367 16 0.256048e+00 -0.591679 -1.362390 17 0.238096e+00 -0.623248 -1.435081 0.442058e+04 3.645479 8.394026 1 0.521887e+01 0.717577 1.652282 2 0.362618e+01 0.559450 1.288181 3 0.290515e+01 0.463168 1.066484 4 0.240669e+01 0.381421 0.878254 5 0.206423e+01 0.314759 0.724759 6 0.173013e+01 0.238078 0.548194 7 0.151490e+01 0.180383 0.415347 8 0.147698e+01 0.169375 0.390001 9 0.133670e+01 0.126032 0.290200 10 0.126388e+01 0.101707 0.234189 11 0.122128e+01 0.086817 0.199903 12 0.114413e+01 0.058474 0.134642 13 0.111280e+01 0.046416 0.106878 14 0.109531e+01 0.039536 0.091035 15 0.108649e+01 0.036027 0.082955 16 0.106175e+01 0.026021 0.059916 17 0.105380e+01 0.022756 0.052399 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.780114e+06 5.892158 13.567195 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3915 -2.1880 1.4128 3.5359 -53.7646 -55.5395 -65.8646 -2.8057 1.5763 1.0193 4.6250 2.8501 -7.4750 -2.8057 1.5763 1.0193 -12.4859 26.4348 0.7540 -1.7335 -19.6956 0.8018 -4.7267 -2.4356 9.0165 7.0182 -998.1562 -565.6952 -256.7605 0.9699 60.2861 27.2864 10.7087 3.5490 1.6296 -298.0080 -231.5107 -165.1931 -3.6348 18.8161 -11.5814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL006 CPYE 2010-05-17T00:00:00.000 1 NCOOHEt2NH2NH2_C1_1 0 1 C5N1=1.35298141 C1N=1.45940501 H1AC=1.0934122 H1BC=1.09661648 C2N=1.45779591 H2AC=1.0940435 H2BC=1.09319139 C3C=1.52387914 H3AC=1.10290183 H3BC=1.09368957 C4C=1.52797667 H4AC=1.10326105 H4BC=1.09704101 N2C=1.46911301 H2NAN=1.0189173 H2NBN=1.0199661 N3C=1.46389132 H3NAN=1.01919584 H3NBN=1.02061885 O1C=1.23502051 O2C=1.37701884 H1O=0.97850734 C1NH=121.81175553 H1ACN=109.26165779 H1BCN=107.29132198 C2NH=117.70284307 H2ACN=107.84857869 H2BCN=106.96872872 C3CN=112.4738668 H3ACC=108.61436295 H3BCC=108.58602599 C4CN=112.83735126 H4ACC=107.03971146 H4BCC=110.35403344 N2CC=109.98915093 H2NANC=110.87333974 H2NBNC=110.57218338 N3CC=110.19973559 H3NANC=110.80423123 H3NBNC=110.84473671 O1CN=126.47302767 O2CN=111.8074623 H1OC=104.28868212 C1NHX=84.40465746 H1ACNH=327.60533091 H1BCNH=211.45520842 H2ACNH=-143.43908144 H2BCNH=-27.38368129 C3CNH=90.57356726 H3ACCN=190.75720826 H3BCCN=-52.63365527 C4CNH=93.71604326 H4ACCN=-173.55866271 H4BCCN=70.42220665 N2CCN=65.81509397 H2NANCC=198.6145104 H2NBNCC=80.57131614 N3CCN=-48.26395954 H3NANCC=-173.63325487 H3NBNCC=-53.86838625 O1CNX=88.13335675 O2CNO=178.4544689 H1OCO=-2.30792275 Version=AM64L-G03RevD.02 State=1-A HF=-509.9969843 MP2=-511.519656 RMSD=1.148e-09 RMSF=5.303e-06 ZeroPoint=0.2040942 Thermal=0.2155674 Dipole=-0.0482796,-0.5715539,-1.2078236 DipoleDeriv=-0.4221529,-0.1070238,-0.0826425,-0.1561659,-0.7003903,-0.0026327,0.0322391,-0.1402079,-1.3938339,0.3168559,0.1271726,-0.002961,0.1252285,1.6620246,0.1025645,-0.0500138,0.1152542,2.3998537,0.2296045,0.063401,-0.0317824,0.0789086,0.4762649,0.3115831,0.0656536,0.2555218,0.3327844,0.0012548,0.0383963,-0.0409649,0.022066,-0.0561691,-0.038752,-0.0785446,0.0362071,0.0336661,0.017824,-0.0154648,0.0653211,-0.060347,0.0348277,0.0210546,0.072324,-0.0186536,-0.1154786,0.2450507,0.0959021,-0.0035985,0.1352367,0.4324725,-0.3255203,-0.09515,-0.211919,0.2063983,0.0171611,-0.0067291,-0.0410302,-0.0246731,0.0801473,0.031747,-0.0445426,0.0574028,-0.0612003,0.0354167,-0.0055928,0.0339736,-0.0009784,-0.0332605,-0.0061936,0.0592534,-0.0735395,0.0457337,0.2993015,-0.1558342,0.1837497,-0.1022286,0.3436573,-0.053038,0.2044056,-0.0654045,0.3309239,-0.0141128,0.0718669,-0.0558147,0.0603176,-0.2419826,-0.0404185,-0.0386215,-0.0837353,-0.0232433,-0.0099431,-0.0124899,0.0519171,0.0368938,0.0543475,0.0158192,0.0550952,0.0395733,-0.0494252,0.2791565,-0.0722135,0.1637702,0.0170151,0.2713559,0.0569794,0.1954898,-0.037123,0.4101526,-0.0228626,0.0116637,-0.0303392,0.0073863,-0.1857806,0.1642153,-0.0633409,0.097916,-0.0674432,-0.0011778,0.0205738,0.0285159,0.0653735,-0.0157019,-0.1176289,0.0102695,-0.0713183,-0.0913323,-0.4670848,0.0302703,-0.1730729,0.0810316,-0.6467499,0.0434814,-0.1779716,0.0452526,-0.4012313,0.0503237,-0.0554614,-0.0519929,-0.1266494,0.2318783,0.0196435,-0.0431698,0.047268,0.149575,0.1492063,0.0640833,0.0643825,0.0689206,0.2565292,-0.0495919,0.0095491,-0.0016674,0.0390211,-0.5064697,0.0098801,-0.1437925,0.0228473,-0.5437337,0.0827802,-0.1658469,0.0873145,-0.497757,0.0592351,-0.0935035,0.0073017,-0.1609077,0.2376618,-0.0075192,0.0412557,0.0211546,0.1525804,0.1865218,0.0981708,0.0171025,0.0797697,0.2064767,-0.1030997,-0.0379417,-0.0799324,0.1407354,-0.4101071,-0.0486579,0.0323731,-0.0708798,-1.0249176,-0.4813077,0.0064591,-0.3598486,-1.1389636,-0.3802864,-0.0561399,0.0200342,-0.089602,-1.1237729,0.4985385,0.0519129,0.4182296,-0.719311,0.3472846,-0.0022701,-0.01045,-0.0085633,0.2848156,-0.1227041,-0.0087637,-0.0777452,0.317795 Polar=80.0333519,6.4153233,92.4134618,3.1914611,1.5802722,96.9132534 PG=C01 [X(C5H13N3O2)] NImag=0 1 C5N1 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 H3NBN 13 H3NBNC 7 H3NBNCC 0 2 O1C 1 O1CN 3 O1CNX 0 2 O2C 1 O2CN 22 O2CNO 0 23 H1O 2 H1OC 22 H1OCO 0