Gaussian 03 17-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 3-21G FOpt #N hf/3-21g 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:4;7;10;13;21;1;16;19;22;23;2;3;5;6;8;9;11;12;14;15;17;18;20/rA:23nN0H0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:1.2011,-.7293,-.3475;.8854,.2416,-.5608;1.4749,-1.2087,-1.2324;2.3586,-.6066,.5741;2.8069,-1.5925,.7097;2.0653,-.2408,1.5647;.0625,-1.427,.3009;.3406,-2.4684,.4717;-.2051,-.9917,1.2692;3.405,.3558,-.0305;4.319,.323,.5715;3.6546,.0213,-1.0377;-1.1746,-1.3897,-.627;-1.9638,-2.0183,-.2038;-.901,-1.7898,-1.6032;2.8318,1.7263,-.1273;3.5279,2.3223,-.6033;2.7757,2.1078,.8313;-1.6505,-.001,-.8301;-1.9992,.1886,-1.7748;-2.5166,.5377,.1663;-2.6198,.1495,1.3669;-3.1636,1.5146,-.3131; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /globalscratch/cpye/Gau-22442.inp -scrdir=/globalscratch/cpye/ mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NH2Et2NH2NHCOO_C1_1 #N hf/3-21g 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 3/5=5,11=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 3/5=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 NH2Et2NH2NHCOO_C1_1 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 73 126 Berny optimization. local minimum Step number 41 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01193 0.01332 0.01657 0.02712 0.04621 0.05974 0.06751 0.11833 0.12558 0.15043 0.16379 0.16861 0.17413 0.17943 0.18609 0.19187 0.19511 0.20274 0.21534 0.22313 0.23811 0.25182 0.25616 0.27242 0.27596 0.29454 0.31397 0.32112 0.33545 0.33830 0.34391 0.34620 0.35003 0.35178 0.35556 0.36207 0.36313 0.36345 0.37029 0.38522 0.39424 0.40392 0.41157 0.41229 0.42497 0.43132 0.43741 0.44150 0.45826 0.48267 0.50490 0.52685 0.53366 0.54289 0.55777 0.56627 0.62804 0.75377 0.84951 1.06052 1.21487 1.47340 4.49903 -3.56688436e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000064 0.001624 0.000475 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.219883e-07 Optimization completed. -- Stationary point found. 1 2.1103629 0.5729292 0.5127623 -20.27230 -20.24353 -15.67671 -15.53036 -15.44520 -11.30422 -11.27736 -11.26343 -11.21851 -11.20228 -1.38354 -1.27845 -1.24125 -1.16019 -1.14448 -1.07863 -1.01255 -0.92487 -0.87460 -0.84382 -0.75540 -0.73292 -0.70638 -0.68152 -0.66685 -0.65272 -0.63747 -0.59391 -0.58421 -0.56734 -0.55741 -0.54134 -0.50729 -0.47056 -0.45442 -0.44103 -0.34225 -0.30314 -0.26846 -0.25032 0.15041 0.19335 0.22433 0.23441 0.24531 0.26433 0.26643 0.28514 0.29128 0.30647 0.31509 0.31655 0.33304 0.33914 0.35726 0.37284 0.39453 0.40450 0.42862 0.44922 0.59501 0.73027 0.78597 0.83370 0.86387 0.88463 0.90396 0.92827 0.95763 0.96904 0.98710 1.01377 1.02793 1.08146 1.11754 1.13112 1.14304 1.16342 1.20310 1.21283 1.24365 1.25023 1.28044 1.29009 1.29942 1.31553 1.32907 1.34529 1.37406 1.37843 1.41573 1.49239 1.55799 1.57243 1.59621 1.62618 1.65687 1.73139 1.79686 1.84401 1.88767 1.90939 2.01622 2.03993 2.09253 2.14501 2.15897 2.18876 2.23004 2.29897 2.39863 2.83574 3.02041 3.07533 3.65683 3.84484 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N H H C H H C H H C H H C H H N H H N H C O O -0.810987 0.470389 0.411218 -0.215299 0.263198 0.289919 -0.244370 0.237062 0.329229 -0.250577 0.225994 0.231812 -0.196227 0.254881 0.182628 -0.746239 0.314994 0.307641 -0.850078 0.335697 1.019804 -0.781257 -0.779431 0.00000 19.0813 -7.1605 -3.1650 20.6249 -75.4494 -60.3838 -60.7383 17.9911 10.4687 3.9999 -9.9255 5.1400 4.7855 17.9911 10.4687 3.9999 188.5783 -6.0503 -15.3949 40.5266 -30.4469 -21.1444 21.0521 -0.6725 4.8908 -0.1640 -2183.7203 -476.6609 -216.5331 247.9015 52.9862 75.8735 8.1035 32.4500 3.9065 -431.3376 -397.7721 -113.9938 16.4169 -10.1613 4.4055 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:4;7;10;13;21;1;16;19;22;23;2;3;5;6;8;9;11;12;14;15;17;18;20/rA:23nN0H0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4812,-1.4101,-.3125;.3999,-.5723,-.9249;.9342,-2.1491,-.8299;1.3887,-.8988,.804;1.7886,-1.7426,1.3459;.7386,-.2976,1.4213;-.9247,-1.8013,.1294;-1.0776,-2.8444,-.1022;-.9899,-1.6124,1.1822;2.485,-.0373,.1475;2.9821,.5225,.9342;3.2226,-.6753,-.3258;-1.9498,-.8792,-.5901;-2.8331,-.8475,.0347;-2.214,-1.3007,-1.5516;1.8569,.7921,-.891;2.5041,1.1455,-1.5711;1.2292,1.5148,-.5455;-1.3656,.4254,-.802;-1.5184,.9061,-1.6626;-.9636,1.2214,.3215;-1.0799,.6403,1.4313;-.4436,2.3188,.0386; 1.5957185 1.2718851 0.9240188 functional with IExCor= 205 diagonalized for initial guess. = 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 1 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 6 8 8 0.002537837 -0.006602593 0.023620161 0.006793716 0.005404965 -0.010315298 -0.023321799 0.000484552 0.011398310 -0.005038834 -0.038335451 -0.013276928 0.000467936 0.003868508 0.006979263 0.013307654 0.010793243 0.002592724 -0.011962013 0.046058329 -0.018133064 0.001984902 -0.005979642 0.005300848 0.013821452 -0.003237812 0.009059886 0.003300537 -0.001401032 -0.005177800 0.002107914 0.007155725 -0.001121748 -0.004998497 -0.001264411 0.000572267 0.001686791 0.006528548 0.012544476 -0.000340471 -0.009927269 0.000194312 -0.003045704 0.000403290 -0.003292180 -0.014234390 -0.027069998 -0.002758617 -0.002328257 0.020909235 -0.000983680 0.015574906 0.010990239 0.002313769 0.019327097 -0.011625281 -0.047403239 -0.021268949 -0.009349141 -0.004943925 -0.043083504 0.031418403 0.090517357 0.042291163 -0.024043542 -0.037200554 0.006420514 -0.005178863 -0.020486338 0.090517357 0.019868934 9 -507.128842270 0.0000 PT1749.800S 2010-05-17T13:24:11.000 1-A. -20.33084 -20.32540 -15.60830 -15.45927 -15.45466 -11.26108 -11.23697 -11.23371 -11.22088 -11.21469 -1.34766 -1.31633 -1.23162 -1.18356 -1.17027 -1.03310 -0.98928 -0.87195 -0.86272 -0.79385 -0.72952 -0.69851 -0.68658 -0.66708 -0.64165 -0.62456 -0.60521 -0.57699 -0.57291 -0.56858 -0.54347 -0.53406 -0.51655 -0.50832 -0.48840 -0.39214 -0.36522 -0.35372 -0.34318 -0.32416 0.19939 0.25406 0.25644 0.28434 0.29422 0.29755 0.31281 0.31907 0.33081 0.35018 0.35441 0.36931 0.37352 0.39852 0.40515 0.42040 0.43991 0.44739 0.48012 0.50421 0.59603 0.70207 0.73915 0.88014 0.91316 0.92499 0.95855 0.97408 0.98841 1.00849 1.01193 1.03161 1.06082 1.09428 1.10410 1.13393 1.15505 1.22498 1.23408 1.27681 1.28567 1.30245 1.31134 1.32314 1.34952 1.36828 1.39409 1.40251 1.43878 1.44866 1.48187 1.54528 1.56552 1.63802 1.68383 1.70309 1.71810 1.75373 1.82650 1.86968 1.92874 1.96959 2.02172 2.06849 2.10947 2.13683 2.17105 2.17889 2.29460 2.33995 2.48939 2.88612 3.07190 3.14137 3.60474 3.90608 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N H H C H H C H H C H H C H H N H H N H C O O -0.819514 0.485653 0.380921 -0.284747 0.233359 0.354579 -0.237878 0.221495 0.316570 -0.210614 0.227456 0.205080 -0.149869 0.245399 0.205803 -0.872756 0.311280 0.382933 -0.912177 0.345281 1.088186 -0.764819 -0.751621 0.00000 70.560 -5.117 68.900 -0.234 -2.721 64.332 52.805 -6.823 59.797 -1.230 -4.387 62.546 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7145 -8.9471 -3.9981 10.4802 -51.8322 -64.4452 -62.7192 2.9780 4.9276 -2.9025 7.8333 -4.7797 -3.0537 2.9780 4.9276 -2.9025 11.6995 -43.9477 -16.2172 8.8976 0.4912 -9.9763 7.9007 -1.3470 -8.4911 1.8397 -834.4844 -676.0693 -263.4627 8.9900 -13.8764 6.8405 4.3217 9.9691 -15.3607 -231.0126 -178.0096 -137.8974 -12.2281 -8.1764 4.0792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL023 CPYE 2010-05-17T00:00:00.000 1 NH2Et2NH2NHCOO_C1_1 0 1 H1N1=1.04087674 H2N1=1.00941907 C1N=1.52700538 H1AC=1.07961533 H1BC=1.07940222 C2N=1.524806 H2AC=1.07938199 H2BC=1.07158931 C3C=1.54114554 H3AC=1.08601223 H3BC=1.08403665 C4C=1.55525586 H4AC=1.08239921 H4BC=1.08257391 N2C=1.46995527 H2NAN=1.00309917 H2NBN=1.01768625 N3C=1.44507662 H3NAN=0.99752733 C5N=1.43440605 O1C=1.25814078 O2C=1.24693567 H2NH=108.82979214 C1NH=101.94856204 H1ACN=108.98984675 H1BCN=104.28288547 C2NH=107.75892377 H2ACN=108.44087963 H2BCN=107.19106306 C3CN=107.36393385 H3ACC=107.76459528 H3BCC=109.93746292 C4CN=108.7551599 H4ACC=106.74916622 H4BCC=109.93346137 N2CC=108.20271194 H2NANC=113.70530474 H2NBNC=115.11049602 N3CC=109.67258251 H3NANC=119.97584071 C5NC=119.9637047 O1CN=114.12269954 O2CN=115.31419733 H2NHX=2.33364226 C1NHX=119.31196671 H1ACNH=196.73307928 H1BCNH=77.20731169 H2ACNH=-232.97363146 H2BCNH=-112.0212922 C3CNH=-40.8060322 H3ACCN=166.36482222 H3BCCN=-76.21846201 C4CNH=4.57174915 H4ACCN=-154.66940919 H4BCCN=87.28828007 N2CCN=41.90284094 H2NANCC=199.65723577 H2NBNCC=68.23477644 N3CCN=-32.12371377 H3NANCC=-220.78579452 C5NCC=-61.74002853 O1CNC=4.86049291 O2CNO=173.63963138 Version=AM64L-G03RevD.02 State=1-A HF=-507.1288423 RMSD=9.155e-09 RMSF=2.482e-05 Thermal=0. Dipole=3.5884661,0.1879886,-2.0220112 PG=C01 [X(C5H13N3O2)] 1 H1N1 1 1. 2 90. 1 H2N1 2 H2NH 3 H2NHX 0 1 C1N 2 C1NH 3 C1NHX 0 5 H1AC 1 H1ACN 2 H1ACNH 0 5 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 8 H2AC 1 H2ACN 2 H2ACNH 0 8 H2BC 1 H2BCN 2 H2BCNH 0 5 C3C 1 C3CN 2 C3CNH 0 11 H3AC 5 H3ACC 1 H3ACCN 0 11 H3BC 5 H3BCC 1 H3BCCN 0 8 C4C 1 C4CN 2 C4CNH 0 14 H4AC 8 H4ACC 1 H4ACCN 0 14 H4BC 8 H4BCC 1 H4BCCN 0 11 N2C 5 N2CC 1 N2CCN 0 17 H2NAN 11 H2NANC 5 H2NANCC 0 17 H2NBN 11 H2NBNC 5 H2NBNCC 0 14 N3C 8 N3CC 1 N3CCN 0 20 H3NAN 14 H3NANC 8 H3NANCC 0 20 C5N 14 C5NC 8 C5NCC 0 22 O1C 20 O1CN 14 O1CNC 0 22 O2C 20 O2CN 23 O2CNO 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:4;7;10;13;21;1;16;19;22;23;2;3;5;6;8;9;11;12;14;15;17;18;20/rA:23nN0H0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.0409;.9546,-.0389,-.3258;-.7314,-1.3027,-.3161;-.5443,-1.5697,-1.3453;-1.7719,-1.0722,-.1447;-.7109,1.2662,-.4651;-.0652,1.786,-1.1565;-1.6288,.9625,-.9272;-.2263,-2.3666,.6779;-.9022,-3.2151,.6268;.7603,-2.7072,.3852;-1.0609,2.1294,.7804;-1.9115,2.7405,.5074;-.2282,2.7756,1.0274;-.1251,-1.7434,2.0054;.4731,-2.2398,2.6393;-1.0135,-1.491,2.4328;-1.3286,1.2681,1.9095;-.9879,1.5126,2.8146;-2.4185,.337,1.8579;-3.0064,.2948,.7463;-2.5529,-.383,2.867; 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 NH2Et2NH2NHCOO_C1_1 Z-Matrix taken from the checkpoint file: NH2Et2NH2NHCOO_C1_1.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. H,1,H2N1,2,H2NH,3,H2NHX,0 C,1,C1N,2,C1NH,3,C1NHX,0 H,5,H1AC,1,H1ACN,2,H1ACNH,0 H,5,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,8,H2AC,1,H2ACN,2,H2ACNH,0 H,8,H2BC,1,H2BCN,2,H2BCNH,0 C,5,C3C,1,C3CN,2,C3CNH,0 H,11,H3AC,5,H3ACC,1,H3ACCN,0 H,11,H3BC,5,H3BCC,1,H3BCCN,0 C,8,C4C,1,C4CN,2,C4CNH,0 H,14,H4AC,8,H4ACC,1,H4ACCN,0 H,14,H4BC,8,H4BCC,1,H4BCCN,0 N,11,N2C,5,N2CC,1,N2CCN,0 H,17,H2NAN,11,H2NANC,5,H2NANCC,0 H,17,H2NBN,11,H2NBNC,5,H2NBNCC,0 N,14,N3C,8,N3CC,1,N3CCN,0 H,20,H3NAN,14,H3NANC,8,H3NANCC,0 C,20,C5N,14,C5NC,8,C5NCC,0 O,22,O1C,20,O1CN,14,O1CNC,0 O,22,O2C,20,O2CN,23,O2CNO,0 Variables: H1N1=1.04087674 H2N1=1.00941907 C1N=1.52700538 H1AC=1.07961533 H1BC=1.07940222 C2N=1.524806 H2AC=1.07938199 H2BC=1.07158931 C3C=1.54114554 H3AC=1.08601223 H3BC=1.08403665 C4C=1.55525586 H4AC=1.08239921 H4BC=1.08257391 N2C=1.46995527 H2NAN=1.00309917 H2NBN=1.01768625 N3C=1.44507662 H3NAN=0.99752733 C5N=1.43440605 O1C=1.25814078 O2C=1.24693567 H2NH=108.82979214 C1NH=101.94856204 H1ACN=108.98984675 H1BCN=104.28288547 C2NH=107.75892377 H2ACN=108.44087963 H2BCN=107.19106306 C3CN=107.36393385 H3ACC=107.76459528 H3BCC=109.93746292 C4CN=108.7551599 H4ACC=106.74916622 H4BCC=109.93346137 N2CC=108.20271194 H2NANC=113.70530474 H2NBNC=115.11049602 N3CC=109.67258251 H3NANC=119.97584071 C5NC=119.9637047 O1CN=114.12269954 O2CN=115.31419733 H2NHX=2.33364226 C1NHX=119.31196671 H1ACNH=196.73307928 H1BCNH=77.20731169 H2ACNH=-232.97363146 H2BCNH=-112.0212922 C3CNH=-40.8060322 H3ACCN=166.36482222 H3BCCN=-76.21846201 C4CNH=4.57174915 H4ACCN=-154.66940919 H4BCCN=87.28828007 N2CCN=41.90284094 H2NANCC=199.65723577 H2NBNCC=68.23477644 N3CCN=-32.12371377 H3NANCC=-220.78579452 C5NCC=-61.74002853 O1CNC=4.86049291 O2CNO=173.63963138 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) 0.00709 0.01040 0.01627 0.02661 0.03483 0.04995 0.06257 0.09319 0.12664 0.14998 0.16190 0.17209 0.17877 0.18187 0.18766 0.19182 0.19784 0.20686 0.21971 0.23613 0.23930 0.25325 0.25530 0.26829 0.27497 0.28141 0.31312 0.32939 0.33934 0.34704 0.36096 0.36462 0.36850 0.37369 0.37626 0.37845 0.38259 0.38946 0.40247 0.40521 0.41298 0.42544 0.42622 0.43264 0.44836 0.46491 0.47857 0.48587 0.50618 0.51379 0.52782 0.55960 0.58280 0.58818 0.61622 0.65771 0.68146 0.80572 1.03420 1.16664 1.23621 1.56232 4.92293 Angle between quadratic step and forces= 76.50 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000064 0.001640 0.000490 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.314697e-07 Optimization completed. -- Stationary point found. 1 0.000000 1.040877 0.000000 1.009419 1.667508 0.000000 1.527005 2.018241 2.107051 0.000000 2.137805 2.907623 2.372656 1.079615 0.000000 2.076086 2.386364 2.921339 1.079402 1.787759 0.000000 1.524806 2.092045 2.120548 2.573269 2.974108 2.587798 0.000000 2.128696 2.832353 2.249489 3.269479 3.394999 3.479334 1.079382 0.000000 2.106942 2.730003 2.835231 2.511943 2.786296 2.184765 1.071589 1.781955 0.000000 2.472152 2.404947 2.796456 1.541146 2.197594 2.177291 3.839086 4.542534 3.953025 0.000000 3.397635 3.364908 3.800467 2.139128 2.593173 2.437922 4.616424 5.375087 4.516177 1.086012 0.000000 2.838194 2.887381 2.768223 2.165556 2.447489 3.060326 4.321516 4.821482 4.571329 1.084037 1.755047 0.000000 2.503762 2.393238 3.160293 3.617986 4.297582 3.407580 1.555256 2.204732 2.144791 4.573920 5.349081 5.183192 0.000000 3.379612 3.383632 4.078482 4.291636 4.886746 3.870638 2.135571 2.662389 2.302020 5.380662 6.041767 6.068870 1.082399 0.000000 2.968446 2.785000 3.339429 4.323246 4.961036 4.308423 2.176882 2.403189 3.011563 5.154062 6.041835 5.608107 1.082574 1.762133 0.000000 2.660217 1.996372 3.083118 2.439516 3.381268 2.790150 3.937563 4.738936 4.264214 1.469955 2.161090 2.082757 4.168318 5.053821 4.624796 0.000000 3.493812 2.792081 3.723957 3.326247 4.166717 3.762167 4.830294 5.559213 5.233888 2.086284 2.625491 2.319957 4.989857 5.919087 5.314565 1.003099 0.000000 3.028029 2.277684 3.686749 2.769820 3.807994 2.719183 4.011456 4.951851 4.205766 2.113319 2.499389 2.969591 3.979925 4.734932 4.560231 1.017686 1.677346 0.000000 2.649432 2.031686 3.452219 3.452404 4.388926 3.145405 2.453622 3.356254 2.868932 3.992868 4.682626 4.742384 1.445077 2.115141 2.064283 3.244529 4.010534 2.825932 0.000000 3.344539 2.531796 4.005319 4.218185 5.196421 4.006684 3.300598 4.086019 3.836012 4.493734 5.210145 5.173491 2.126913 2.772077 2.316525 3.464238 4.030608 3.027872 0.997527 0.000000 3.068254 2.574881 4.035747 3.203289 4.172382 2.532636 3.029057 4.089415 2.961690 3.675226 4.053714 4.641187 2.493255 2.803140 3.381322 3.099920 3.951222 2.376165 1.434406 2.084233 0.000000 3.111630 3.035125 4.117065 2.975945 3.730077 2.046127 2.771359 3.807202 2.268155 3.849175 4.094067 4.830119 2.674289 2.690274 3.735192 3.747146 4.702614 3.163028 2.261760 3.136150 1.258141 0.000000 3.857908 3.162046 4.755488 3.780988 4.815225 3.186704 4.149151 5.203940 4.130441 3.760254 3.970437 4.747460 3.590506 3.966803 4.331822 2.913268 3.557569 1.945706 2.267581 2.458725 1.246936 2.272046 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:4;7;10;13;21;1;16;19;22;23;2;3;5;6;8;9;11;12;14;15;17;18;20/rA:23nN0H0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4812,-1.4101,-.3125;.3999,-.5723,-.9249;.9342,-2.1491,-.8299;1.3887,-.8988,.804;1.7886,-1.7426,1.3459;.7386,-.2976,1.4213;-.9247,-1.8013,.1294;-1.0776,-2.8444,-.1022;-.9899,-1.6124,1.1822;2.485,-.0373,.1475;2.9821,.5225,.9342;3.2226,-.6753,-.3258;-1.9498,-.8792,-.5901;-2.8331,-.8475,.0347;-2.214,-1.3007,-1.5516;1.8569,.7921,-.891;2.5041,1.1455,-1.5711;1.2292,1.5148,-.5455;-1.3656,.4254,-.802;-1.5184,.9061,-1.6626;-.9636,1.2214,.3215;-1.0799,.6403,1.4313;-.4436,2.3188,.0386; 1.5957185 1.2718851 0.9240188 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -507.128842270 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT316.300S 2010-05-17T13:29:49.000 -20.33084 -20.32540 -15.60830 -15.45927 -15.45466 -11.26108 -11.23697 -11.23371 -11.22088 -11.21469 -1.34766 -1.31633 -1.23162 -1.18356 -1.17027 -1.03310 -0.98928 -0.87195 -0.86272 -0.79385 -0.72952 -0.69851 -0.68658 -0.66708 -0.64165 -0.62456 -0.60521 -0.57699 -0.57291 -0.56858 -0.54347 -0.53406 -0.51655 -0.50832 -0.48840 -0.39214 -0.36522 -0.35372 -0.34318 -0.32416 0.19939 0.25406 0.25644 0.28434 0.29422 0.29755 0.31281 0.31907 0.33081 0.35018 0.35441 0.36931 0.37352 0.39852 0.40515 0.42040 0.43991 0.44739 0.48012 0.50421 0.59603 0.70207 0.73915 0.88014 0.91316 0.92499 0.95855 0.97408 0.98841 1.00849 1.01193 1.03161 1.06082 1.09428 1.10410 1.13393 1.15505 1.22498 1.23408 1.27681 1.28567 1.30245 1.31134 1.32314 1.34952 1.36828 1.39409 1.40251 1.43878 1.44866 1.48187 1.54528 1.56552 1.63802 1.68383 1.70309 1.71810 1.75373 1.82650 1.86968 1.92874 1.96959 2.02172 2.06849 2.10947 2.13683 2.17105 2.17889 2.29460 2.33995 2.48939 2.88612 3.07190 3.14137 3.60474 3.90608 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N H H C H H C H H C H H C H H N H H N H C O O -0.819514 0.485653 0.380921 -0.284747 0.233359 0.354579 -0.237878 0.221495 0.316570 -0.210614 0.227456 0.205080 -0.149869 0.245399 0.205803 -0.872756 0.311280 0.382933 -0.912177 0.345281 1.088186 -0.764819 -0.751621 0.00000 69.062 4.458 68.574 1.169 -4.052 59.497 53.865 3.033 61.291 -1.421 -4.725 57.996 -1.2348 -0.0007 -0.0007 -0.0003 1.6273 2.0410 109.3437 156.4300 164.8489 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 109.3437 156.4300 164.8489 183.3488 218.4420 243.0011 278.5803 287.9895 340.0222 420.7972 497.8291 548.1276 570.0740 595.5192 653.5303 790.1426 830.0464 904.1064 910.4984 918.2808 937.4873 970.9614 1003.1838 1047.1056 1068.8797 1111.2835 1128.8940 1161.1467 1198.7575 1234.2103 1284.6634 1374.7029 1392.4366 1416.4945 1428.2661 1452.8539 1502.8764 1514.6024 1524.1930 1539.3268 1556.6531 1578.9564 1596.7160 1654.6630 1666.9481 1678.6518 1686.0378 1836.3206 1847.9828 1899.4567 3187.3697 3199.8053 3220.9678 3228.5960 3243.0749 3261.3558 3273.7250 3321.1924 3396.8526 3496.0760 3683.2298 3751.8403 3818.7110 3.6335 3.7510 3.6545 4.7175 3.8846 5.4802 2.5396 2.5374 2.5117 3.0717 3.7785 1.1602 1.5254 2.2396 2.4519 4.7738 1.6187 2.0963 2.6149 4.1506 2.5968 2.9386 2.4510 1.9642 2.9249 2.0270 1.5753 1.7007 1.7564 2.5948 1.1970 1.8010 2.0476 1.3116 1.1430 1.2168 1.2383 1.1519 1.3125 1.3255 1.2182 1.3380 1.2051 1.0922 1.1010 1.0846 1.0916 4.9927 1.0700 1.1108 1.0617 1.0680 1.0573 1.1004 1.0620 1.1061 1.0692 1.1124 1.0999 1.0663 1.0756 1.0830 1.0782 0.0256 0.0541 0.0585 0.0934 0.1092 0.1907 0.1161 0.1240 0.1711 0.3205 0.5517 0.2054 0.2921 0.4680 0.6170 1.7560 0.6571 1.0096 1.2772 2.0621 1.3447 1.6323 1.4533 1.2689 1.9689 1.4749 1.1828 1.3510 1.4871 2.3288 1.1640 2.0053 2.3391 1.5506 1.3738 1.5133 1.6479 1.5569 1.7966 1.8505 1.7393 1.9654 1.8101 1.7619 1.8025 1.8007 1.8283 9.9194 2.1528 2.3613 6.3551 6.4426 6.4627 6.7583 6.5812 6.9317 6.7515 7.2293 7.4777 7.6785 8.5970 8.9820 9.2637 7.0348 5.1594 10.5563 4.3933 2.6545 45.1479 14.8795 22.9583 9.2313 11.4308 12.8548 93.4310 116.4152 9.6733 19.5389 20.6534 86.6970 3.9326 4.5305 71.3609 69.3103 25.2247 97.7220 80.8515 81.9028 7.5830 88.3722 9.4217 34.1032 2.6491 15.7856 90.5785 248.1010 18.6435 0.9913 16.5460 18.7126 27.2269 11.6324 24.1275 107.6255 110.1738 86.2886 29.9904 31.1403 2.2623 35.2742 468.1524 59.2997 9.8549 61.3343 285.7275 40.9659 70.1891 41.0376 24.0394 33.1055 12.1472 1.7745 260.6603 48.9973 25.1732 31.4496 0.9678 0.4420 1.2752 1.1692 0.5047 0.2043 0.0663 0.4170 1.1157 1.8029 1.4579 2.6353 6.6319 2.4344 1.4235 3.8812 6.6452 5.1947 4.4447 2.1835 4.1973 13.6698 3.9468 3.3974 4.4474 1.1320 1.3663 6.6267 1.1345 1.7022 2.1000 6.4258 4.9027 3.7579 18.6159 12.8785 4.3880 15.2433 3.6800 2.2648 3.2307 2.1572 5.8779 15.6078 11.4257 15.6351 8.8029 2.7951 9.8398 6.3081 77.6921 61.9065 101.8723 98.1216 57.0333 75.7260 109.0082 33.5401 22.5008 66.4340 51.6726 106.5583 71.6639 0.7348 0.6985 0.7285 0.7386 0.7407 0.7192 0.5980 0.6992 0.7134 0.1486 0.7054 0.7124 0.2975 0.4616 0.4219 0.4016 0.3091 0.2071 0.4212 0.4420 0.2636 0.1328 0.7332 0.4097 0.6845 0.7289 0.7487 0.7493 0.7482 0.7488 0.4507 0.2762 0.7474 0.7267 0.5476 0.7355 0.6764 0.7313 0.7051 0.6468 0.6456 0.5211 0.7465 0.7438 0.6559 0.6785 0.7068 0.7387 0.6233 0.7493 0.2893 0.0261 0.1324 0.5634 0.1387 0.6416 0.2286 0.6399 0.6133 0.1843 0.3335 0.3899 0.2863 0.8471 0.8225 0.8429 0.8496 0.8510 0.8367 0.7484 0.8230 0.8328 0.2587 0.8272 0.8320 0.4586 0.6316 0.5935 0.5731 0.4722 0.3432 0.5927 0.6130 0.4172 0.2344 0.8460 0.5812 0.8127 0.8432 0.8563 0.8567 0.8560 0.8563 0.6214 0.4328 0.8555 0.8417 0.7076 0.8476 0.8070 0.8448 0.8271 0.7855 0.7846 0.6852 0.8549 0.8531 0.7922 0.8085 0.8282 0.8497 0.7679 0.8567 0.4487 0.0508 0.2338 0.7207 0.2436 0.7816 0.3721 0.7804 0.7603 0.3113 0.5002 0.5610 0.4452 -0.05 0.07 -0.05 -0.19 0.14 0.06 -0.07 0.17 -0.20 0.02 -0.07 -0.04 -0.05 -0.14 -0.10 0.07 -0.05 -0.01 0.00 -0.02 0.01 0.04 -0.02 -0.04 0.06 -0.09 0.03 0.09 -0.12 0.02 0.21 -0.32 0.09 -0.02 -0.15 -0.11 -0.08 -0.02 0.12 0.02 0.05 0.25 -0.24 -0.05 0.18 0.16 0.10 0.18 0.17 0.17 0.23 0.16 0.07 0.24 -0.06 -0.04 -0.02 -0.25 -0.05 0.00 -0.02 0.02 -0.06 0.12 0.00 -0.05 -0.17 0.06 -0.11 0.01 -0.03 -0.03 0.09 -0.02 -0.03 0.05 -0.03 -0.01 -0.07 -0.04 0.05 0.01 -0.06 -0.03 -0.14 -0.15 0.06 0.00 -0.06 -0.10 -0.01 -0.03 -0.27 0.01 -0.26 -0.07 -0.13 0.15 0.16 -0.38 0.29 0.21 0.07 0.28 0.31 -0.04 0.03 0.06 0.03 0.02 0.16 -0.18 0.07 0.07 -0.12 -0.01 0.02 -0.09 -0.10 0.00 -0.12 0.04 -0.08 -0.07 0.02 0.02 -0.10 0.02 0.02 0.09 -0.01 -0.04 0.27 -0.03 -0.03 0.05 0.01 -0.09 -0.02 0.07 -0.07 -0.13 0.06 -0.06 0.06 0.13 -0.09 -0.08 0.11 -0.04 -0.14 0.11 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0.01729 -0.08492 0.99616 -0.02143 -0.01906 0.01988 0.99962 asymmetric 1 0.07658 0.06104 0.04435 1.59572 1.27189 0.92402 574198.3 157.32 225.07 237.18 263.80 314.29 349.62 400.81 414.35 489.22 605.43 716.26 788.63 820.21 856.82 940.28 1136.84 1194.25 1300.81 1310.00 1321.20 1348.83 1397.00 1443.36 1506.55 1537.88 1598.89 1624.22 1670.63 1724.74 1775.75 1848.34 1977.89 2003.40 2038.02 2054.95 2090.33 2162.30 2179.17 2192.97 2214.75 2239.67 2271.76 2297.32 2380.69 2398.36 2415.20 2425.83 2642.05 2658.83 2732.89 4585.91 4603.80 4634.25 4645.22 4666.06 4692.36 4710.15 4778.45 4887.31 5030.07 5299.34 5398.05 5494.27 0.218701 0.228227 0.229171 0.184413 -506.910142 -506.900616 -506.899671 -506.944429 143.214 36.103 94.201 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 29.529 141.437 30.142 23.803 1 0.606 1.942 3.281 2 0.620 1.895 2.593 3 0.623 1.886 2.493 4 0.631 1.862 2.294 5 0.646 1.813 1.972 6 0.659 1.774 1.781 7 0.679 1.713 1.542 8 0.685 1.696 1.486 9 0.720 1.596 1.212 10 0.783 1.425 0.889 11 0.853 1.255 0.664 12 0.903 1.144 0.548 13 0.926 1.096 0.504 14 0.953 1.041 0.457 0.149974e-84 -84.823985 -195.314444 0.590333e+16 15.771097 36.314294 0.337451e-98 -98.471789 -226.739674 1 0.187336e+01 0.272622 0.627734 2 0.129378e+01 0.111859 0.257564 3 0.122451e+01 0.087964 0.202545 4 0.109418e+01 0.039089 0.090006 5 0.906110e+00 -0.042819 -0.098594 6 0.805804e+00 -0.093770 -0.215914 7 0.690664e+00 -0.160733 -0.370101 8 0.664755e+00 -0.177339 -0.408337 9 0.546089e+00 -0.262736 -0.604973 10 0.417024e+00 -0.379839 -0.874612 11 0.330775e+00 -0.480467 -1.106316 12 0.286821e+00 -0.542389 -1.248897 13 0.269955e+00 -0.568709 -1.309501 14 0.251894e+00 -0.598783 -1.378749 0.132829e+03 2.123293 4.889064 1 0.243894e+01 0.387201 0.891563 2 0.188703e+01 0.275779 0.635004 3 0.182266e+01 0.260706 0.600298 4 0.170301e+01 0.231217 0.532397 5 0.153491e+01 0.186083 0.428471 6 0.144833e+01 0.160866 0.370408 7 0.135265e+01 0.131186 0.302068 8 0.133180e+01 0.124440 0.286535 9 0.124041e+01 0.093567 0.215445 10 0.115108e+01 0.061107 0.140703 11 0.109951e+01 0.041199 0.094865 12 0.107643e+01 0.031984 0.073646 13 0.106822e+01 0.028661 0.065995 14 0.105987e+01 0.025251 0.058143 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.633762e+06 5.801926 13.359429 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7145 -8.9471 -3.9981 10.4802 -51.8322 -64.4452 -62.7192 2.9780 4.9276 -2.9025 7.8333 -4.7797 -3.0537 2.9780 4.9276 -2.9025 11.6995 -43.9477 -16.2172 8.8976 0.4912 -9.9763 7.9007 -1.3470 -8.4911 1.8397 -834.4844 -676.0694 -263.4627 8.9900 -13.8765 6.8405 4.3217 9.9691 -15.3607 -231.0126 -178.0096 -137.8974 -12.2281 -8.1764 4.0792 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL023 CPYE 2010-05-17T00:00:00.000 1 NH2Et2NH2NHCOO_C1_1 0 1 H1N1=1.04087674 H2N1=1.00941907 C1N=1.52700538 H1AC=1.07961533 H1BC=1.07940222 C2N=1.524806 H2AC=1.07938199 H2BC=1.07158931 C3C=1.54114554 H3AC=1.08601223 H3BC=1.08403665 C4C=1.55525586 H4AC=1.08239921 H4BC=1.08257391 N2C=1.46995527 H2NAN=1.00309917 H2NBN=1.01768625 N3C=1.44507662 H3NAN=0.99752733 C5N=1.43440605 O1C=1.25814078 O2C=1.24693567 H2NH=108.82979214 C1NH=101.94856204 H1ACN=108.98984675 H1BCN=104.28288547 C2NH=107.75892377 H2ACN=108.44087963 H2BCN=107.19106306 C3CN=107.36393385 H3ACC=107.76459528 H3BCC=109.93746292 C4CN=108.7551599 H4ACC=106.74916622 H4BCC=109.93346137 N2CC=108.20271194 H2NANC=113.70530474 H2NBNC=115.11049602 N3CC=109.67258251 H3NANC=119.97584071 C5NC=119.9637047 O1CN=114.12269954 O2CN=115.31419733 H2NHX=2.33364226 C1NHX=119.31196671 H1ACNH=196.73307928 H1BCNH=77.20731169 H2ACNH=-232.97363146 H2BCNH=-112.0212922 C3CNH=-40.8060322 H3ACCN=166.36482222 H3BCCN=-76.21846201 C4CNH=4.57174915 H4ACCN=-154.66940919 H4BCCN=87.28828007 N2CCN=41.90284094 H2NANCC=199.65723577 H2NBNCC=68.23477644 N3CCN=-32.12371377 H3NANCC=-220.78579452 C5NCC=-61.74002853 O1CNC=4.86049291 O2CNO=173.63963138 Version=AM64L-G03RevD.02 State=1-A HF=-507.1288423 RMSD=2.170e-09 RMSF=2.482e-05 ZeroPoint=0.2187006 Thermal=0.2282267 Dipole=3.5884663,0.1879887,-2.0220111 DipoleDeriv=-0.3268044,0.0341319,-0.0599532,0.0732608,-0.9278621,0.0289929,0.0219778,0.078515,-0.6129906,0.2994773,-0.0998263,-0.0799907,-0.1034771,0.4875665,-0.0425816,-0.0821059,-0.0837642,0.5201025,0.1941772,0.0065761,-0.0043206,0.0153246,0.1615869,-0.0063283,0.0017101,-0.0041605,0.2359882,0.0075674,0.2969918,0.037492,0.134863,0.4644654,0.0680135,-0.0068173,0.1018234,0.2094212,0.0750528,-0.0125575,0.0680649,-0.0109259,0.0064651,0.0047301,0.0127589,-0.0394257,-0.1087425,0.204512,-0.0908513,-0.0867338,-0.0475617,0.1342742,0.1073964,-0.0599646,0.0552388,0.1446888,0.2038735,-0.1998054,0.0020336,-0.0781166,0.473507,-0.16013,-0.0217474,-0.1855799,0.1249525,-0.027926,-0.0340784,0.1349243,0.0050569,-0.0239624,0.0404079,0.0693524,0.0735259,-0.0261613,0.113347,0.0126199,-0.0571291,-0.0275274,0.0305121,-0.0362851,-0.0445061,-0.0177055,0.13166,0.3242022,-0.006284,-0.0787472,0.0389462,0.3242175,-0.0622904,0.0184939,0.1068415,0.3947853,-0.0202871,-0.1039651,-0.0197753,-0.0794608,-0.1364563,-0.0338924,-0.0250399,-0.0362532,-0.0199457,-0.1471907,0.1007005,0.042329,0.0311668,0.0200506,-0.014146,0.0622023,-0.0367118,0.0051938,0.3699767,0.0617028,-0.1458112,-0.09199,0.4123108,0.0054415,-0.0525394,-0.0548551,0.4242403,-0.0220899,0.1005826,-0.0213574,0.0655763,-0.0621293,0.0271289,-0.0157586,0.0532665,-0.0034289,-0.0780082,-0.1474587,-0.0343734,-0.070888,-0.0383507,-0.022509,-0.0180792,-0.0233362,0.0100217,-0.5677767,-0.0113146,0.0703704,-0.1190381,-0.8511478,0.044231,0.0532029,0.0071507,-0.5751898,0.2263107,0.0727682,-0.0051218,0.1581459,0.1653164,0.0833502,-0.0489871,0.0144102,0.1026708,0.3777138,-0.1806195,-0.0590547,-0.156011,0.5268632,-0.029831,-0.090673,0.0217173,0.1778175,-1.0274778,-0.2293598,0.2723251,-0.0641164,-0.9570656,0.029731,0.0789108,-0.051946,-0.5198804,0.2553673,-0.0998042,0.0071373,-0.1386117,0.2089344,0.0575994,-0.0336707,0.0274393,0.1476616,1.3633214,0.6771414,0.0749273,0.5889517,1.5019574,-0.4447032,0.1331396,-0.3816031,1.6850483,-0.9596098,-0.1009669,-0.1775216,-0.0637047,-0.8177353,-0.0407304,-0.0535873,0.0111224,-1.2549258,-0.8377286,-0.0463237,0.1202863,-0.0598627,-1.1033181,0.3964048,0.1017277,0.3642901,-1.1929874 Polar=57.7592872,-1.5119599,70.5530185,-1.3651311,-3.7894887,68.8198552 PolarDeriv=-3.3312357,-0.2118014,4.874539,1.3009629,-0.1602991,0.3277494,-0.7529451,2.846909,0.8671629,-0.1081292,1.1230295,-0.1011665,1.0024494,0.497274,0.1571471,0.4123323,0.1981033,-1.7353483,0.3357895,1.0011786,-1.2257042,0.9312431,-0.6400167,0.1159399,0.7307659,-0.9624694,-1.4145027,-0.4352576,1.9403951,0.2916492,1.3208101,-1.1713987,3.7090972,-0.1589268,-0.3796441,3.0751442,6.8499448,-0.0327901,0.2060399,-1.5595439,-0.0034662,0.4430322,-0.1448216,1.3683315,-0.1138842,0.0528885,-0.8076974,0.0684118,-1.3506286,0.093173,-0.8379992,1.8069689,-0.0522891,-0.9752732,2.7666126,-1.7933544,-2.891558,-1.896256,0.8413725,-0.9726831,-1.1925954,-1.9530185,-2.7113213,0.7351856,-1.8294263,1.9469408,-1.456683,0.8306488,-2.6862384,-0.9030014,2.7667471,3.2056344,0.0284277,-0.5072122,0.6641839,-1.8525368,0.0589174,0.800981,-0.0546692,0.5382975,-1.9492446,-0.0213978,-2.4313422,-1.2454558,-0.1437033,-0.0841607,-0.6687394,0.4007682,-1.9906958,-8.1767829,-4.5796376,1.0082988,-1.3888181,0.9398994,-0.8309686,-1.1747033,0.4689116,-1.7745895,1.5478117,-0.7935416,0.9901539,0.5618371,0.5759755,-0.5599208,1.4958691,-1.4854697,0.0320083,-0.1900325,0.490219,0.3789747,-2.4609022,1.5596123,2.6187243,-0.7436925,0.7252442,-1.5172934,2.3335376,2.0747345,-1.1054409,-2.4158756,0.7622501,2.3480215,-1.8494035,0.2402199,-2.6348401,-1.7235002,2.8267586,1.6006988,1.1627421,-2.8554415,-1.234002,1.8519483,0.4034133,1.635099,3.6187833,-0.8159192,-2.4444594,1.5233332,-0.9616524,-0.9013988,-1.0370261,2.0799419,2.7759457,-5.1254048,-3.4481632,-0.2330037,-0.7824195,-1.1767208,-0.0878886,-1.1664731,-0.1064446,-1.074717,-1.3490722,-0.1602683,-0.7454617,-0.0183056,-1.0509794,-0.3311135,-0.0553123,-2.1422136,0.0078162,-1.8308635,-3.4740034,3.110427,3.6683256,1.7952731,-1.2849827,0.6209167,2.0809795,2.5887015,2.05808,-1.1546124,1.7999107,-3.4303025,1.9174486,-0.5637813,2.8073422,0.1903614,-1.6948665,-1.4790467,-2.3788611,-3.3500407,-2.9118345,-0.5290466,0.0087753,-0.5924271,-1.330389,-2.8971774,-8.4754578,0.0324563,-0.7733913,-0.2145751,-0.4526276,-0.1125492,-0.8048127,-1.4101495,-2.2963084,-0.319928,6.5920124,-2.9701555,1.162916,-1.2350593,0.5172533,0.5839528,-1.3182103,2.3484388,-3.0620412,0.3782009,-1.0394361,0.3632375,-0.9397208,0.600771,-0.4475529,2.2315539,-0.8173833,-1.0604461,-0.4992297,-3.9596473,0.412844,-0.1154522,-1.7719453,-0.1915584,-1.9453388,0.548984,-1.7568503,-2.4410284,1.0528901,3.1362017,0.0848743,-3.2945956,1.544547,-0.4283871,1.721285,2.1702363,-4.1555983,3.4658655,-2.5999291,-0.3927764,0.5273033,-0.5254211,1.7025294,-2.9658446,5.9294446,0.7000697,-1.0714814,0.1754141,-0.3007521,0.8787167,-1.215381,-1.5913923,1.8302338,-1.4068589,4.1899393,3.5011937,2.1260812,0.6183897,0.701845,0.6481791,1.3146667,2.759407,5.4454745,0.5565935,0.8076914,-0.1550257,0.1445045,0.4482673,0.6471852,1.6240272,1.4983477,1.0642328,2.7638263,-0.5917898,-0.0511566,-2.115185,2.7478052,-0.7321029,0.6792032,-0.8126664,3.6409052,2.1641805,-0.9616079,4.1864741,-2.4447164,1.7979873,-2.3235451,-0.9880668,2.6329523,0.5079986,2.9584575,-1.7109852,0.8629746,2.9953951,-1.2331647,2.3352523,-1.0609837,2.1296382,-2.6309513,-1.5523446,2.4382871,-2.7106985,1.3253091,-1.160547,0.8329379,2.6496142,-2.4928826,5.3798072,-4.3239761,2.5884982,-2.4196395,1.2097696,-1.1692365,-0.9071653,0.9394857,-1.7663748,1.1943679,0.0597025,0.8741937,-0.4041569,1.2130191,-1.0784158,0.7977226,-0.5856947,-0.1000247,1.7890216,0.6178159,-0.0929837,1.1917322,0.569608,-0.4690391,-0.0495071,0.1796412,0.133254,-1.0347307,0.3098098,-0.0548703,-1.733812,0.1872702,0.6369918,-0.5804149,-1.3870005,-2.4571687,-2.4038623,1.0773737,0.787669,0.2678027,1.5823083,0.228018,1.4228376,0.1496944,0.5453233,1.4551899,0.3784861,1.6229449,1.7743127,0.695931,0.8569435,0.8492677,1.4951817,1.8361814,7.0328971,0.9343235,0.3312018,-0.1731058,-1.126695,0.0643837,-0.3309987,-0.5589154,-0.3513369,1.8444261,0.4414966,-0.3650242,-1.106343,-0.6113609,1.6929477,0.2680429,-1.6652825,1.564652,2.163548,-4.193437,-0.2225541,-0.3136419,-1.9841834,0.2335008,-0.7946161,0.2684866,-1.008948,-0.467831,0.2261657,-1.9537263,-0.303344,-1.1055105,-1.1817921,-1.9838668,0.5240856,0.1651506,-5.6350942,-2.0473588,-2.0976879,0.6185284,3.3364353,0.3371107,-0.9694408,-1.1777083,-0.3579479,-4.9692963,-0.627471,2.9338689,-0.1887509,1.588493,-0.2420692,1.3811336,-0.9094701,-2.11332,5.6739212 HyperPolar=58.2010304,-17.8628069,23.8722388,13.8511209,-27.8322625,-2.6572471,-65.2897619,64.4752852,16.5442717,-70.2253756 PG=C01 [X(C5H13N3O2)] NImag=0 1 H1N1 1 1. 2 90. 1 H2N1 2 H2NH 3 H2NHX 0 1 C1N 2 C1NH 3 C1NHX 0 5 H1AC 1 H1ACN 2 H1ACNH 0 5 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 8 H2AC 1 H2ACN 2 H2ACNH 0 8 H2BC 1 H2BCN 2 H2BCNH 0 5 C3C 1 C3CN 2 C3CNH 0 11 H3AC 5 H3ACC 1 H3ACCN 0 11 H3BC 5 H3BCC 1 H3BCCN 0 8 C4C 1 C4CN 2 C4CNH 0 14 H4AC 8 H4ACC 1 H4ACCN 0 14 H4BC 8 H4BCC 1 H4BCCN 0 11 N2C 5 N2CC 1 N2CCN 0 17 H2NAN 11 H2NANC 5 H2NANCC 0 17 H2NBN 11 H2NBNC 5 H2NBNCC 0 14 N3C 8 N3CC 1 N3CCN 0 20 H3NAN 14 H3NANC 8 H3NANCC 0 20 C5N 14 C5NC 8 C5NCC 0 22 O1C 20 O1CN 14 O1CNC 0 22 O2C 20 O2CN 23 O2CNO 0 Gaussian 03 17-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:4;7;10;13;21;1;16;19;22;23;2;3;5;6;8;9;11;12;14;15;17;18;20/rA:23nN0H0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4812,-1.4101,-.3125;.3999,-.5723,-.9249;.9342,-2.1491,-.8299;1.3887,-.8988,.804;1.7886,-1.7426,1.3459;.7386,-.2976,1.4213;-.9247,-1.8013,.1294;-1.0776,-2.8444,-.1022;-.9899,-1.6124,1.1822;2.485,-.0373,.1475;2.9821,.5225,.9342;3.2226,-.6753,-.3258;-1.9498,-.8792,-.5901;-2.8331,-.8475,.0347;-2.214,-1.3007,-1.5516;1.8569,.7921,-.891;2.5041,1.1455,-1.5711;1.2292,1.5148,-.5455;-1.3656,.4254,-.802;-1.5184,.9061,-1.6626;-.9636,1.2214,.3215;-1.0799,.6403,1.4313;-.4436,2.3188,.0386; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NH2Et2NH2NHCOO_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 17 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.01277 0.02335 0.02400 0.03289 0.03335 0.05504 0.09055 0.11168 0.13284 0.16234 0.17110 0.17184 0.18224 0.18831 0.19052 0.19588 0.19690 0.20170 0.21316 0.23755 0.23968 0.24966 0.26259 0.27493 0.27682 0.30028 0.32993 0.33202 0.35010 0.36536 0.36657 0.36756 0.37410 0.37876 0.38257 0.38518 0.38904 0.39626 0.40130 0.40555 0.41529 0.41599 0.42412 0.43887 0.44859 0.45776 0.48919 0.49146 0.51400 0.52160 0.53317 0.55265 0.56839 0.58799 0.60645 0.64069 0.81869 0.98314 1.03450 1.18828 1.30768 5.21947 -2.85048202e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000079 0.001685 0.000530 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.342227e-07 Optimization completed. -- Stationary point found. 1 1.5957185 1.2718851 0.9240188 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:4;7;10;13;21;1;16;19;22;23;2;3;5;6;8;9;11;12;14;15;17;18;20/rA:23nN0H0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6795,-1.2644,-.3433;.3911,-.4535,-.899;1.1917,-1.868,-.9632;1.587,-.7369,.7247;2.0718,-1.576,1.2068;.9392,-.2284,1.4206;-.5899,-1.9183,.1266;-.5511,-2.9636,-.1501;-.6213,-1.8237,1.1954;2.5955,.2309,.1105;3.1143,.7188,.9345;3.3439,-.3165,-.4561;-1.8053,-1.1963,-.5019;-2.6354,-1.3203,.1855;-2.0682,-1.6793,-1.4379;1.9139,1.1287,-.7997;2.5589,1.7001,-1.3077;1.2542,1.7361,-.3432;-1.4865,.1765,-.783;-1.9528,.5925,-1.5591;-1.2542,1.0921,.307;-1.0788,.5304,1.3968;-1.1691,2.2655,-.0151; 1.6088215 1.1748453 0.8511617 -20.44938 -20.44439 -15.68721 -15.54308 -15.54211 -11.31834 -11.29425 -11.29139 -11.27781 -11.27114 -1.34499 -1.31621 -1.22944 -1.18511 -1.17212 -1.03232 -0.98900 -0.87219 -0.86318 -0.79702 -0.73371 -0.70014 -0.68708 -0.67002 -0.64762 -0.62760 -0.61069 -0.58556 -0.57875 -0.57512 -0.54753 -0.53972 -0.52769 -0.52089 -0.49321 -0.40028 -0.38081 -0.36414 -0.35792 -0.34676 0.16646 0.22573 0.23591 0.24913 0.26416 0.26709 0.28181 0.28849 0.29983 0.32334 0.33228 0.33441 0.34929 0.36586 0.37514 0.39276 0.39801 0.42291 0.44214 0.46180 0.54987 0.62452 0.63720 0.69092 0.71269 0.71859 0.75687 0.76477 0.79219 0.81296 0.84575 0.86097 0.88022 0.89310 0.90814 0.92513 0.97118 0.97994 0.98873 1.00833 1.02869 1.04791 1.07229 1.08992 1.10928 1.12108 1.12816 1.13286 1.14196 1.15400 1.17187 1.19070 1.19543 1.21144 1.22845 1.23521 1.24109 1.25828 1.29465 1.31118 1.34837 1.36399 1.40099 1.40699 1.45172 1.49854 1.50434 1.56143 1.58953 1.64429 1.68012 1.72174 1.73437 1.75086 1.78799 1.81736 1.84232 1.91918 1.94063 1.95777 2.01010 2.02419 2.06305 2.09472 2.12590 2.15591 2.17281 2.19752 2.21345 2.24147 2.26111 2.27498 2.30084 2.31141 2.32724 2.32811 2.37571 2.39803 2.42718 2.45945 2.47778 2.48688 2.57238 2.58387 2.59519 2.64997 2.66964 2.68262 2.70492 2.72313 2.78424 2.80803 2.88109 2.89041 2.92526 2.94153 2.97388 2.98707 3.02348 3.07448 3.12616 3.18092 3.33696 3.40653 3.53624 3.59269 4.29304 4.33322 4.47388 4.52454 4.68944 4.70823 4.78648 4.86531 4.92990 4.94166 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N H H C H H C H H C H H C H H N H H N H C O O -0.815614 0.519983 0.412356 -0.222381 0.196147 0.318546 -0.162759 0.185233 0.272178 -0.122915 0.190163 0.157422 -0.087213 0.203096 0.163087 -0.979800 0.357301 0.453785 -0.861756 0.380015 0.937011 -0.756584 -0.737300 0.00000 3.8034 -9.1120 -4.0484 10.6717 -52.6771 -64.4192 -62.4078 2.9102 4.7600 -2.9649 7.1576 -4.5845 -2.5731 2.9102 4.7600 -2.9649 11.5795 -45.7366 -15.8444 9.8224 -0.8663 -10.1223 7.9028 -2.3646 -9.0201 2.0581 -842.0812 -679.9768 -269.8184 8.1005 -12.6336 7.0360 3.9523 10.8240 -15.7909 -234.9899 -179.1724 -141.4485 -12.2140 -7.3860 4.5195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 1 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 6 8 8 -0.014202806 -0.001516331 -0.002657528 0.005568662 0.002272487 -0.012678086 -0.004133615 0.000412468 0.002695248 0.011205171 0.005664703 0.009947979 -0.000257358 0.000292801 -0.001398233 0.001066852 -0.003065281 -0.003203906 0.005038630 -0.004846434 0.012983048 0.000630655 0.000039695 -0.001515171 0.001665981 -0.000203705 -0.003899070 -0.002797908 0.011301331 0.011533174 0.000018486 -0.000780089 -0.000005287 0.000981515 -0.001027365 0.000406912 -0.000274575 -0.010077804 0.002079166 0.000123643 0.001707143 -0.000031829 0.000696601 0.001052021 0.001133594 0.004133496 -0.003453641 -0.010567035 -0.006897305 -0.001416157 -0.002559166 0.006529725 -0.008360060 -0.001096727 -0.007698953 -0.002873891 -0.006490744 -0.002970652 0.000826335 -0.002531614 -0.012572364 -0.009776569 -0.000815566 0.012748747 0.002510746 0.033373859 0.001397373 0.021317596 -0.024703017 0.033373859 0.007960958 9 -509.947814814 0.0000 PT2955.300S 2010-05-17T14:21:08.000 -20.44016 -20.43294 -15.69413 -15.55546 -15.53629 -11.30294 -11.29712 -11.29696 -11.28315 -11.26778 -1.35071 -1.33273 -1.23127 -1.20361 -1.17577 -1.04257 -0.99449 -0.87943 -0.86734 -0.80679 -0.72568 -0.71080 -0.69755 -0.67015 -0.64507 -0.63799 -0.61863 -0.59254 -0.58170 -0.57037 -0.55106 -0.54563 -0.52632 -0.51810 -0.50505 -0.41159 -0.38131 -0.35991 -0.35150 -0.34001 0.16262 0.21788 0.23683 0.24983 0.25950 0.26517 0.27788 0.28600 0.30485 0.31722 0.33089 0.33625 0.34554 0.35824 0.36602 0.37222 0.39873 0.41931 0.42963 0.45791 0.55737 0.62254 0.63373 0.68526 0.70810 0.71990 0.75339 0.76340 0.79636 0.82025 0.85537 0.86303 0.88900 0.89531 0.92051 0.92362 0.96891 0.98983 0.99561 1.01909 1.02710 1.03872 1.07592 1.08853 1.09564 1.11487 1.12018 1.12551 1.13487 1.15069 1.16450 1.18666 1.19139 1.20727 1.21185 1.22193 1.23337 1.25481 1.27419 1.29489 1.30434 1.35486 1.36889 1.40316 1.43415 1.47807 1.49643 1.55440 1.57491 1.62181 1.66350 1.68633 1.73820 1.76090 1.80317 1.81840 1.85028 1.91009 1.93350 1.95427 2.00558 2.03521 2.05902 2.11103 2.11183 2.17096 2.18157 2.19916 2.21479 2.23741 2.25863 2.27660 2.28411 2.31105 2.33447 2.34579 2.37002 2.39860 2.42554 2.45798 2.47050 2.48443 2.58988 2.60173 2.62090 2.63770 2.67383 2.69240 2.70070 2.72498 2.78732 2.82706 2.87116 2.89852 2.94253 2.95823 2.98492 3.00552 3.02803 3.08197 3.13389 3.22364 3.37869 3.42574 3.55891 3.63807 4.24986 4.31948 4.46737 4.53943 4.65784 4.70377 4.78476 4.87115 4.91927 4.99339 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N H H C H H C H H C H H C H H N H H N H C O O -0.793627 0.517441 0.414699 -0.211464 0.195056 0.310741 -0.157651 0.184441 0.260736 -0.137689 0.181971 0.160413 -0.096354 0.197891 0.161095 -0.913966 0.360467 0.410645 -0.858028 0.374778 0.913807 -0.757261 -0.718141 0.00000 75.919 4.402 74.708 1.566 -3.018 65.248 62.484 2.338 67.490 -0.786 -3.027 64.987 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9203 -8.6855 -3.4897 11.0754 -52.3178 -63.4064 -63.6376 7.5582 4.9841 -1.2056 7.4695 -3.6192 -3.8503 7.5582 4.9841 -1.2056 13.5633 -37.8020 -11.7702 24.7658 -2.6379 -10.8855 5.7284 -3.9978 -7.0569 1.8105 -917.7408 -695.1798 -255.1461 18.0328 -4.9424 44.7310 0.7730 15.4905 -8.1056 -261.8499 -191.6897 -141.4971 -12.9149 -13.7943 1.7207 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL023 CPYE 2010-05-17T00:00:00.000 1 NH2Et2NH2NHCOO_C1_1 0 1 H1N1=1.02441879 H2N1=1.00538939 C1N=1.49753987 H1AC=1.08229173 H1BC=1.07820898 C2N=1.50321715 H2AC=1.08206058 H2BC=1.07341164 C3C=1.52676336 H3AC=1.08908565 H3BC=1.0866745 C4C=1.54709698 H4AC=1.08487112 H4BC=1.0854849 N2C=1.44884402 H2NAN=1.00024676 H2NBN=1.00622936 N3C=1.43715199 H3NAN=0.99645107 C5N=1.4423435 O1C=1.23849685 O2C=1.21976531 H2NH=106.51129119 C1NH=106.17640283 H1ACN=108.42548864 H1BCN=105.20486162 C2NH=106.03296379 H2ACN=108.06037055 H2BCN=107.31841582 C3CN=109.67475737 H3ACC=107.11395964 H3BCC=110.20331567 C4CN=109.4780952 H4ACC=106.88089433 H4BCC=109.44582186 N2CC=109.5611682 H2NANC=111.69779651 H2NBNC=113.41885331 N3CC=110.541818 H3NANC=116.56811363 C5NC=119.62665117 O1CN=113.5705352 O2CN=114.97841589 H2NHX=0.64797196 C1NHX=117.89555061 H1ACNH=191.37887893 H1BCNH=73.35341003 H2ACNH=-232.95443023 H2BCNH=-114.4591565 C3CNH=-46.02838192 H3ACCN=170.27313826 H3BCCN=-73.68863034 C4CNH=4.78499557 H4ACCN=-152.07363399 H4BCCN=91.12192173 N2CCN=44.9770517 H2NANCC=187.2345811 H2NBNCC=64.96296566 N3CCN=-27.79042078 H3NANCC=-210.45830957 C5NCC=-67.55368884 O1CNC=14.44142986 O2CNO=174.99328482 Version=AM64L-G03RevD.02 State=1-A HF=-509.9478148 RMSD=6.311e-09 RMSF=1.713e-05 Thermal=0. Dipole=3.4840186,-0.0772493,-2.6158476 PG=C01 [X(C5H13N3O2)] 1 H1N1 1 1. 2 90. 1 H2N1 2 H2NH 3 H2NHX 0 1 C1N 2 C1NH 3 C1NHX 0 5 H1AC 1 H1ACN 2 H1ACNH 0 5 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 8 H2AC 1 H2ACN 2 H2ACNH 0 8 H2BC 1 H2BCN 2 H2BCNH 0 5 C3C 1 C3CN 2 C3CNH 0 11 H3AC 5 H3ACC 1 H3ACCN 0 11 H3BC 5 H3BCC 1 H3BCCN 0 8 C4C 1 C4CN 2 C4CNH 0 14 H4AC 8 H4ACC 1 H4ACCN 0 14 H4BC 8 H4BCC 1 H4BCCN 0 11 N2C 5 N2CC 1 N2CCN 0 17 H2NAN 11 H2NANC 5 H2NANCC 0 17 H2NBN 11 H2NBNC 5 H2NBNCC 0 14 N3C 8 N3CC 1 N3CCN 0 20 H3NAN 14 H3NANC 8 H3NANCC 0 20 C5N 14 C5NC 8 C5NCC 0 22 O1C 20 O1CN 14 O1CNC 0 22 O2C 20 O2CN 23 O2CNO 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:4;7;10;13;21;1;16;19;22;23;2;3;5;6;8;9;11;12;14;15;17;18;20/rA:23nN0H0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.0244;.9639,-.0109,-.2857;-.6729,-1.2711,-.4172;-.5164,-1.4084,-1.4793;-1.7198,-1.1182,-.2097;-.6759,1.2769,-.4152;-.021,1.7947,-1.1035;-1.5892,1.0083,-.9112;-.1196,-2.4373,.3982;-.7503,-3.3007,.1915;.8827,-2.6885,.0616;-.9882,2.1268,.8393;-1.8572,2.7313,.6019;-.1569,2.7958,1.0386;-.0404,-2.0585,1.7944;.4253,-2.7551,2.3407;-.9387,-1.8851,2.2133;-1.1665,1.2827,1.9887;-.9099,1.6701,2.8702;-2.3071,.4025,2.0569;-2.8862,.2574,.9718;-2.4755,-.1396,3.1365; 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 NH2Et2NH2NHCOO_C1_1 Z-Matrix taken from the checkpoint file: NH2Et2NH2NHCOO_C1_1.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. H,1,H2N1,2,H2NH,3,H2NHX,0 C,1,C1N,2,C1NH,3,C1NHX,0 H,5,H1AC,1,H1ACN,2,H1ACNH,0 H,5,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,8,H2AC,1,H2ACN,2,H2ACNH,0 H,8,H2BC,1,H2BCN,2,H2BCNH,0 C,5,C3C,1,C3CN,2,C3CNH,0 H,11,H3AC,5,H3ACC,1,H3ACCN,0 H,11,H3BC,5,H3BCC,1,H3BCCN,0 C,8,C4C,1,C4CN,2,C4CNH,0 H,14,H4AC,8,H4ACC,1,H4ACCN,0 H,14,H4BC,8,H4BCC,1,H4BCCN,0 N,11,N2C,5,N2CC,1,N2CCN,0 H,17,H2NAN,11,H2NANC,5,H2NANCC,0 H,17,H2NBN,11,H2NBNC,5,H2NBNCC,0 N,14,N3C,8,N3CC,1,N3CCN,0 H,20,H3NAN,14,H3NANC,8,H3NANCC,0 C,20,C5N,14,C5NC,8,C5NCC,0 O,22,O1C,20,O1CN,14,O1CNC,0 O,22,O2C,20,O2CN,23,O2CNO,0 Variables: H1N1=1.02441879 H2N1=1.00538939 C1N=1.49753987 H1AC=1.08229173 H1BC=1.07820898 C2N=1.50321715 H2AC=1.08206058 H2BC=1.07341164 C3C=1.52676336 H3AC=1.08908565 H3BC=1.0866745 C4C=1.54709698 H4AC=1.08487112 H4BC=1.0854849 N2C=1.44884402 H2NAN=1.00024676 H2NBN=1.00622936 N3C=1.43715199 H3NAN=0.99645107 C5N=1.4423435 O1C=1.23849685 O2C=1.21976531 H2NH=106.51129119 C1NH=106.17640283 H1ACN=108.42548864 H1BCN=105.20486162 C2NH=106.03296379 H2ACN=108.06037055 H2BCN=107.31841582 C3CN=109.67475737 H3ACC=107.11395964 H3BCC=110.20331567 C4CN=109.4780952 H4ACC=106.88089433 H4BCC=109.44582186 N2CC=109.5611682 H2NANC=111.69779651 H2NBNC=113.41885331 N3CC=110.541818 H3NANC=116.56811363 C5NC=119.62665117 O1CN=113.5705352 O2CN=114.97841589 H2NHX=0.64797196 C1NHX=117.89555061 H1ACNH=191.37887893 H1BCNH=73.35341003 H2ACNH=-232.95443023 H2BCNH=-114.4591565 C3CNH=-46.02838192 H3ACCN=170.27313826 H3BCCN=-73.68863034 C4CNH=4.78499557 H4ACCN=-152.07363399 H4BCCN=91.12192173 N2CCN=44.9770517 H2NANCC=187.2345811 H2NBNCC=64.96296566 N3CCN=-27.79042078 H3NANCC=-210.45830957 C5NCC=-67.55368884 O1CNC=14.44142986 O2CNO=174.99328482 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) 0.00430 0.00933 0.01109 0.02075 0.02521 0.03544 0.04696 0.09232 0.10041 0.13893 0.16792 0.17355 0.17906 0.18348 0.18826 0.19435 0.19536 0.20187 0.20709 0.20957 0.22835 0.24247 0.26316 0.27569 0.28398 0.29103 0.30079 0.33584 0.33805 0.35723 0.35922 0.36323 0.36997 0.37368 0.37825 0.37958 0.38857 0.39301 0.39835 0.40316 0.40621 0.42075 0.42328 0.42839 0.44915 0.46113 0.49233 0.49918 0.50157 0.52138 0.52316 0.52756 0.54134 0.55171 0.56658 0.57463 0.71922 0.72997 0.79392 0.94350 1.04551 1.16255 2.29727 Angle between quadratic step and forces= 77.59 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000079 0.003897 0.001060 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.642867e-07 0.000000 1.024419 0.000000 1.005389 1.626551 0.000000 1.497540 2.036382 2.069897 0.000000 2.106785 2.918696 2.359805 1.082292 0.000000 2.062066 2.394004 2.904152 1.078209 1.773242 0.000000 1.503217 2.039539 2.089039 2.548001 2.892846 2.620703 0.000000 2.106906 2.783766 2.213340 3.208616 3.262901 3.488486 1.082061 0.000000 2.091061 2.699796 2.819245 2.505886 2.704485 2.242988 1.073412 1.764818 0.000000 2.472488 2.519276 2.743888 1.526763 2.177384 2.161154 3.842663 4.491594 3.968185 0.000000 3.390334 3.485895 3.740194 2.120315 2.535155 2.421681 4.618210 5.307737 4.526298 1.089086 0.000000 2.830311 2.988969 2.701205 2.158197 2.443356 3.051633 4.287227 4.719386 4.552189 1.086675 1.748812 0.000000 2.490806 2.352444 3.105784 3.636475 4.253937 3.487883 1.547097 2.195469 2.162502 4.666870 5.471190 5.224115 0.000000 3.357293 3.329800 4.033114 4.296559 4.823522 3.936458 2.131951 2.675320 2.308690 5.456629 6.146421 6.096908 1.084871 0.000000 2.986575 2.800190 3.299615 4.350315 4.913671 4.395431 2.165629 2.368393 3.008034 5.272206 6.183584 5.666737 1.085485 1.756667 0.000000 2.731140 2.198194 3.086813 2.431336 3.371406 2.778754 4.051061 4.821367 4.373181 1.448844 2.148592 2.061955 4.396287 5.259743 4.914140 0.000000 3.640099 3.082852 3.836521 3.318784 4.158446 3.712940 5.006424 5.723828 5.366220 2.042355 2.509777 2.325548 5.299505 6.191375 5.731152 1.000247 0.000000 3.055089 2.418321 3.657557 2.714275 3.747120 2.658860 4.120204 5.038282 4.307859 2.066520 2.475327 2.931342 4.240944 4.975040 4.888913 1.006229 1.622829 0.000000 2.638360 1.983901 3.374151 3.543170 4.437530 3.302028 2.453419 3.337045 2.943373 4.178989 4.940736 4.866507 1.437152 2.120974 2.052112 3.531229 4.354460 3.183916 0.000000 3.443121 2.650274 4.036909 4.417441 5.343208 4.232736 3.317077 4.073801 3.898510 4.858558 5.648854 5.486195 2.083104 2.677407 2.277893 3.976888 4.652411 3.615452 0.996451 0.000000 3.116921 2.559382 4.044456 3.404765 4.357781 2.791876 3.088063 4.141521 3.113183 3.949731 4.429063 4.869212 2.489014 2.782534 3.374568 3.356039 4.185244 2.670163 1.442343 2.054332 0.000000 3.056296 2.898158 4.059139 3.027288 3.794593 2.156048 2.801505 3.857415 2.406644 3.904432 4.222678 4.869385 2.667351 2.704767 3.727857 3.760159 4.681337 3.150299 2.245632 3.083077 1.238497 0.000000 3.998154 3.257070 4.853612 4.142275 5.172372 3.567313 4.226024 5.267225 4.299681 4.281096 4.652067 5.218127 3.553299 3.879215 4.288749 3.378307 3.986018 2.502125 2.248115 2.407695 1.219765 2.238794 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:4;7;10;13;21;1;16;19;22;23;2;3;5;6;8;9;11;12;14;15;17;18;20/rA:23nN0H0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6795,-1.2644,-.3433;.3911,-.4535,-.899;1.1917,-1.868,-.9632;1.587,-.7369,.7247;2.0718,-1.576,1.2068;.9392,-.2284,1.4206;-.5899,-1.9183,.1266;-.5511,-2.9636,-.1501;-.6213,-1.8237,1.1954;2.5955,.2309,.1105;3.1143,.7188,.9345;3.3439,-.3165,-.4561;-1.8053,-1.1963,-.5019;-2.6354,-1.3203,.1855;-2.0682,-1.6793,-1.4379;1.9139,1.1287,-.7997;2.5589,1.7001,-1.3077;1.2542,1.7361,-.3432;-1.4865,.1765,-.783;-1.9528,.5925,-1.5591;-1.2542,1.0921,.307;-1.0788,.5304,1.3968;-1.1691,2.2655,-.0151; 1.6088215 1.1748453 0.8511617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -509.947814814 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT1369.600S 2010-05-17T14:44:11.000 -20.44016 -20.43294 -15.69413 -15.55546 -15.53629 -11.30294 -11.29712 -11.29695 -11.28315 -11.26778 -1.35071 -1.33273 -1.23127 -1.20361 -1.17577 -1.04257 -0.99449 -0.87943 -0.86734 -0.80679 -0.72568 -0.71080 -0.69755 -0.67015 -0.64507 -0.63799 -0.61863 -0.59254 -0.58170 -0.57037 -0.55106 -0.54563 -0.52632 -0.51810 -0.50505 -0.41159 -0.38131 -0.35991 -0.35150 -0.34001 0.16262 0.21788 0.23683 0.24983 0.25950 0.26517 0.27788 0.28600 0.30485 0.31722 0.33089 0.33625 0.34554 0.35824 0.36602 0.37222 0.39873 0.41931 0.42963 0.45791 0.55737 0.62254 0.63373 0.68526 0.70810 0.71990 0.75339 0.76340 0.79636 0.82025 0.85537 0.86303 0.88900 0.89531 0.92051 0.92362 0.96891 0.98983 0.99561 1.01909 1.02710 1.03872 1.07592 1.08853 1.09564 1.11487 1.12018 1.12551 1.13487 1.15069 1.16450 1.18666 1.19139 1.20727 1.21185 1.22193 1.23337 1.25481 1.27419 1.29489 1.30434 1.35486 1.36889 1.40316 1.43415 1.47807 1.49643 1.55440 1.57491 1.62181 1.66350 1.68633 1.73820 1.76090 1.80317 1.81840 1.85028 1.91009 1.93350 1.95427 2.00558 2.03521 2.05902 2.11103 2.11183 2.17096 2.18157 2.19916 2.21479 2.23741 2.25863 2.27660 2.28411 2.31105 2.33447 2.34579 2.37002 2.39860 2.42554 2.45798 2.47050 2.48443 2.58988 2.60173 2.62090 2.63770 2.67383 2.69240 2.70070 2.72498 2.78732 2.82706 2.87116 2.89852 2.94253 2.95823 2.98492 3.00552 3.02803 3.08197 3.13389 3.22364 3.37869 3.42574 3.55891 3.63807 4.24986 4.31948 4.46737 4.53943 4.65784 4.70377 4.78476 4.87115 4.91927 4.99339 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N H H C H H C H H C H H C H H N H H N H C O O -0.793627 0.517441 0.414699 -0.211464 0.195056 0.310741 -0.157651 0.184441 0.260736 -0.137689 0.181971 0.160413 -0.096354 0.197891 0.161095 -0.913966 0.360467 0.410645 -0.858028 0.374778 0.913807 -0.757261 -0.718141 0.00000 73.844 1.665 76.772 2.948 -2.915 63.523 60.756 -0.645 67.808 0.929 -3.218 63.324 -2.0862 -1.7055 -0.0011 -0.0011 -0.0009 1.6491 30.6191 91.2502 131.5716 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 30.6179 91.2502 131.5716 161.3658 181.3496 237.3707 267.1076 285.5541 342.0515 402.1205 442.9166 490.6805 578.1783 612.7776 670.8398 820.5153 838.5000 906.5013 931.9894 937.6517 954.2085 993.5447 996.7168 1030.2378 1105.4994 1120.0432 1153.3973 1195.0511 1213.3813 1253.3196 1288.2276 1384.2667 1407.8728 1417.2228 1452.5153 1463.4652 1501.2513 1520.8392 1527.9799 1563.4430 1579.2566 1592.1460 1618.5019 1645.9208 1655.6259 1658.9780 1666.4387 1839.1061 1860.6780 1942.3910 3184.7276 3215.5064 3224.2267 3255.6807 3265.4956 3271.0889 3351.6472 3396.1168 3427.2035 3709.3029 3749.1659 3823.3776 3859.1090 5.2901 5.2102 4.5222 2.6708 4.0687 2.5431 2.7064 2.5650 2.8439 3.1640 1.0929 4.0950 2.6215 1.7730 2.0857 3.7215 1.3575 1.5663 2.4849 3.5818 2.8823 1.3924 2.5720 2.4534 3.2793 1.5421 1.9490 2.5359 1.7428 2.1566 1.3389 1.1583 1.2824 1.2172 1.3197 2.9979 1.2826 1.4255 1.2255 1.3042 1.2935 1.4122 1.4740 1.0958 1.1002 1.1094 1.0953 1.0731 1.0873 8.7965 1.0643 1.0604 1.1020 1.1060 1.0653 1.0730 1.1081 1.0986 1.0716 1.0574 1.0787 1.0903 1.0781 0.0029 0.0256 0.0461 0.0410 0.0788 0.0844 0.1138 0.1232 0.1960 0.3014 0.1263 0.5809 0.5163 0.3922 0.5530 1.4762 0.5623 0.7583 1.2717 1.8554 1.5463 0.8098 1.5054 1.5342 2.3613 1.1398 1.5276 2.1338 1.5118 1.9960 1.3092 1.3077 1.4976 1.4404 1.6404 3.7829 1.7031 1.9426 1.6858 1.8783 1.9008 2.1092 2.2749 1.7491 1.7769 1.7990 1.7921 2.1385 2.2179 19.5539 6.3601 6.4597 6.7500 6.9069 6.6928 6.7645 7.3344 7.4651 7.4161 8.5719 8.9333 9.3906 9.4596 2.7512 13.9910 5.7831 4.6589 14.5698 9.8410 13.3444 11.6722 17.6198 12.9842 91.6520 7.1552 15.8779 58.5757 17.3958 23.5297 64.1287 40.3085 14.5152 57.4540 32.6529 166.1710 5.5010 62.6587 9.3092 24.2554 7.1285 10.1692 47.0594 5.8421 4.9351 21.4656 5.3981 11.7814 60.2326 186.4587 12.9952 10.0275 1.0657 4.3783 66.7581 38.7080 245.0278 20.5960 5.7953 34.3928 4.9047 47.0661 28.7332 669.9002 60.5390 55.5591 58.3164 31.8128 42.5675 67.2333 13.3549 1.5106 230.9582 45.0730 43.5244 21.6929 26.2017 1.0296 0.3417 0.6603 0.2441 0.2641 0.2065 0.1715 0.3895 0.4043 1.5495 1.7234 1.7681 2.2501 2.3956 1.1585 2.5741 4.6263 1.5945 3.3114 3.4312 3.1846 5.9317 11.2202 3.0090 3.5393 0.4442 0.8139 6.8629 1.4588 2.2676 1.1099 3.5812 8.6420 13.8065 7.1754 2.1620 4.4323 8.6795 4.8072 6.6250 4.0632 1.5093 2.1733 9.4000 14.6518 7.4524 7.2314 7.1673 4.4911 0.8060 114.8376 92.9656 84.1961 79.2476 72.7834 147.7463 23.7623 29.7347 34.0514 72.3282 45.0825 89.2265 75.9761 0.7447 0.7441 0.7397 0.6934 0.7291 0.7236 0.6104 0.6877 0.7459 0.1135 0.7277 0.7496 0.1749 0.2568 0.4919 0.3814 0.2894 0.4489 0.2022 0.6575 0.1952 0.3845 0.1195 0.7495 0.7069 0.5312 0.5939 0.6517 0.7226 0.7436 0.7010 0.5906 0.4393 0.5967 0.6984 0.4725 0.4885 0.7495 0.6976 0.6800 0.6781 0.5769 0.3799 0.7369 0.6088 0.7493 0.7177 0.6546 0.7272 0.7173 0.1878 0.1673 0.6448 0.5989 0.2551 0.1603 0.6993 0.4717 0.0856 0.1195 0.3354 0.4901 0.2781 0.8537 0.8533 0.8504 0.8189 0.8433 0.8396 0.7581 0.8150 0.8544 0.2039 0.8424 0.8569 0.2978 0.4087 0.6594 0.5522 0.4488 0.6197 0.3364 0.7934 0.3266 0.5554 0.2134 0.8568 0.8283 0.6939 0.7452 0.7891 0.8390 0.8530 0.8242 0.7426 0.6105 0.7474 0.8224 0.6417 0.6564 0.8568 0.8218 0.8095 0.8081 0.7317 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-0.01737 0.01203 0.99978 asymmetric 1 0.07721 0.05638 0.04085 1.60882 1.17485 0.85116 578365.0 44.05 131.29 189.30 232.17 260.92 341.52 384.31 410.85 492.14 578.56 637.26 705.98 831.87 881.65 965.19 1180.54 1206.41 1304.25 1340.92 1349.07 1372.89 1429.49 1434.05 1482.28 1590.57 1611.49 1659.48 1719.41 1745.78 1803.25 1853.47 1991.65 2025.61 2039.07 2089.84 2105.60 2159.96 2188.15 2198.42 2249.44 2272.20 2290.74 2328.66 2368.11 2382.07 2386.90 2397.63 2646.06 2677.10 2794.66 4582.11 4626.39 4638.94 4684.19 4698.31 4706.36 4822.27 4886.25 4930.98 5336.85 5394.21 5500.98 5552.39 0.220288 0.230313 0.231257 0.184114 -509.727527 -509.717502 -509.716558 -509.763701 144.524 36.271 99.221 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 29.681 142.746 30.309 28.671 1 0.594 1.984 5.789 2 0.602 1.955 3.633 3 0.612 1.922 2.923 4 0.622 1.890 2.534 5 0.630 1.865 2.314 6 0.656 1.783 1.823 7 0.672 1.734 1.615 8 0.683 1.701 1.500 9 0.721 1.591 1.203 10 0.768 1.466 0.955 11 0.803 1.377 0.817 12 0.846 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0.155055 11 0.113374e+01 0.054514 0.125523 12 0.110336e+01 0.042719 0.098363 13 0.106543e+01 0.027526 0.063382 14 0.105482e+01 0.023178 0.053370 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.684256e+06 5.835218 13.436087 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.9203 -8.6855 -3.4897 11.0754 -52.3178 -63.4064 -63.6376 7.5582 4.9841 -1.2056 7.4695 -3.6192 -3.8503 7.5582 4.9841 -1.2056 13.5633 -37.8020 -11.7702 24.7658 -2.6379 -10.8855 5.7284 -3.9978 -7.0569 1.8105 -917.7408 -695.1798 -255.1461 18.0328 -4.9424 44.7310 0.7730 15.4905 -8.1056 -261.8499 -191.6897 -141.4971 -12.9149 -13.7943 1.7207 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL023 CPYE 2010-05-17T00:00:00.000 1 NH2Et2NH2NHCOO_C1_1 0 1 H1N1=1.02441879 H2N1=1.00538939 C1N=1.49753987 H1AC=1.08229173 H1BC=1.07820898 C2N=1.50321715 H2AC=1.08206058 H2BC=1.07341164 C3C=1.52676336 H3AC=1.08908565 H3BC=1.0866745 C4C=1.54709698 H4AC=1.08487112 H4BC=1.0854849 N2C=1.44884402 H2NAN=1.00024676 H2NBN=1.00622936 N3C=1.43715199 H3NAN=0.99645107 C5N=1.4423435 O1C=1.23849685 O2C=1.21976531 H2NH=106.51129119 C1NH=106.17640283 H1ACN=108.42548864 H1BCN=105.20486162 C2NH=106.03296379 H2ACN=108.06037055 H2BCN=107.31841582 C3CN=109.67475737 H3ACC=107.11395964 H3BCC=110.20331567 C4CN=109.4780952 H4ACC=106.88089433 H4BCC=109.44582186 N2CC=109.5611682 H2NANC=111.69779651 H2NBNC=113.41885331 N3CC=110.541818 H3NANC=116.56811363 C5NC=119.62665117 O1CN=113.5705352 O2CN=114.97841589 H2NHX=0.64797196 C1NHX=117.89555061 H1ACNH=191.37887893 H1BCNH=73.35341003 H2ACNH=-232.95443023 H2BCNH=-114.4591565 C3CNH=-46.02838192 H3ACCN=170.27313826 H3BCCN=-73.68863034 C4CNH=4.78499557 H4ACCN=-152.07363399 H4BCCN=91.12192173 N2CCN=44.9770517 H2NANCC=187.2345811 H2NBNCC=64.96296566 N3CCN=-27.79042078 H3NANCC=-210.45830957 C5NCC=-67.55368884 O1CNC=14.44142986 O2CNO=174.99328482 Version=AM64L-G03RevD.02 State=1-A HF=-509.9478148 RMSD=1.490e-09 RMSF=1.713e-05 ZeroPoint=0.2202876 Thermal=0.2303129 Dipole=3.4840184,-0.0772494,-2.6158477 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Polar=63.0625295,-0.8326316,75.7735459,-3.468448,-1.9333808,75.3041795 PolarDeriv=-3.7790677,-0.3078431,4.1074434,1.1907651,-0.0043845,0.3284245,-0.8282135,2.6115374,0.2103728,-0.0070073,1.3173456,0.0787693,0.7750678,0.691302,0.3556995,0.7634178,-0.6238238,-2.5824572,0.4621532,0.6575065,-1.056451,0.8903068,-0.6749676,-0.1699834,0.748445,-0.8701988,-1.1239594,-0.5641901,1.4551289,0.4703061,1.3803351,-1.3792617,3.1732597,-0.5418058,0.7259873,3.610688,6.5908462,0.0053514,0.3885401,-1.3251412,0.0078101,0.4468658,-0.0918491,1.1829398,-0.1113023,0.0319172,-0.5984177,0.0263141,-1.2624713,0.0943239,-0.6478867,1.466035,-0.0574503,-0.7510425,3.5529835,-1.2618764,-2.906312,-1.8370373,0.6935472,-0.6822185,-0.6812444,-2.0034021,-1.6212206,0.3691619,-2.1181793,1.2379784,-1.6355549,0.6843434,-3.3529755,-0.5365887,1.8056533,5.0591024,-0.0528933,-0.2998587,0.6402048,-1.6426874,0.0637769,0.7929599,-0.1124585,0.491877,-1.2187595,0.0165698,-2.0914866,-0.8948251,-0.2354538,-0.0137654,-0.6912012,0.3443259,-1.4209654,-8.8194507,-5.0245922,0.8051859,-1.1868496,0.8541575,-0.6377352,-1.1625509,0.3550623,-1.4740239,0.939737,-0.515495,0.8987351,0.5339295,0.6788621,-0.5255244,1.5196352,-1.4711559,0.283121,0.0535043,0.5953429,0.2857363,-2.132255,2.3349014,2.6179822,-0.9325806,0.6187201,-1.6533328,2.3621683,2.2194596,-0.693441,-2.7168132,1.2546208,2.3764842,-1.5112557,0.0627097,-2.9404006,-0.9802143,2.7399174,1.5990388,1.2700904,-2.8045931,-1.344485,2.0861689,0.5363141,1.5958682,3.3375511,-0.8613298,-2.3116308,1.626265,-1.1942998,-1.0538437,-1.2035056,2.1511926,2.6794239,-4.8528531,-3.6176605,-0.097065,-0.8820549,-1.593808,-0.2391513,-1.2997907,-0.1664532,-0.9173113,-1.1134002,-0.3008964,-0.7471764,-0.066731,-1.2344056,-0.3708517,-0.1886666,-1.9711775,0.1213571,-2.036695,-4.262529,2.9518077,4.1771789,2.5533064,-0.6624165,0.2250411,1.8010062,2.845236,1.8553547,-0.6100554,3.0153045,-2.1487206,2.4862157,-0.1421284,3.8336874,-0.0205388,-0.1774076,-2.0324624,-1.9208106,-3.0086892,-3.1105174,-1.1406553,-0.483102,-0.802461,-1.2606799,-2.7896585,-8.0528627,-0.2963525,-1.8504882,-0.7236386,-0.6939302,-0.4317693,-1.5744867,-1.287421,-2.3878855,-1.3522311,6.9549904,-2.6884586,1.035539,-1.8335888,0.57199,0.8827053,-1.268716,1.9482134,-2.2334835,0.3781409,-1.2356315,0.131459,-1.2954406,0.510505,-0.585568,2.2010433,-0.771456,-1.2301487,-0.3487498,-4.6435032,0.2709095,-0.2763386,-1.7778735,-0.1571562,-2.721584,0.1792097,-2.5981889,-2.2924348,0.9282485,3.325901,0.2251796,-2.9679539,1.8393062,-0.1323244,1.8186906,1.9531667,-4.1589461,3.5674617,-2.9765002,-0.4375487,0.691061,-0.7112161,1.8836032,-2.8396629,5.5736171,0.6726353,-1.0160499,0.2304774,-0.3844054,0.8688977,-1.1676345,-1.4840397,1.619098,-1.2763418,4.1818858,3.6729483,2.5335657,0.5111537,0.588572,0.6493436,1.712129,2.9569455,5.4417073,0.4736949,0.6001458,-0.1424263,0.1826312,0.4080664,0.6542617,1.4424054,1.3842236,0.7734198,3.5368146,0.1296188,-1.7078476,-1.8744016,2.2306564,0.9085585,0.9205082,-1.4787065,4.5784598,1.9326872,-1.9947012,3.943546,-1.716494,1.4229777,-2.6877797,0.1517428,2.1042103,1.9568623,1.8431551,-1.8172169,1.5573167,2.0129711,-1.2793267,1.4900323,-1.0947299,2.3401265,-4.0901132,-1.5116867,3.1676338,-2.8953638,0.9005785,-1.1908295,1.8288523,1.7312901,-2.8609825,3.6929449,-4.2092387,1.4278399,-1.1210791,2.1149054,-0.8382443,-1.7512236,0.3917414,-1.4076207,0.9168249,-0.1524626,1.0351817,-0.1824495,1.113241,-0.7775172,0.7463654,-1.2682582,0.0366325,1.6259491,1.3301988,0.2283141,1.3927424,0.7531221,-0.3949145,0.6017191,0.5099181,0.1103301,-0.7312761,0.1562804,-0.3390863,-2.8699169,0.0425649,0.4051915,-1.2742326,-1.1241536,-2.7087324,-2.3505786,0.9158588,0.6656749,0.3992303,1.1745981,0.3901497,1.1510826,0.1381634,0.5994221,1.6893223,0.5688106,1.8242904,2.4346316,0.7344006,0.8322845,1.1990909,1.2275814,2.3505952,6.6417991,0.1125444,0.0039505,-0.9085081,-1.2084975,0.1347838,0.0933861,-0.9405238,0.3955931,0.2076977,0.1578501,-0.6794282,-0.0519468,0.4946229,1.4711743,-0.1493714,-1.0335872,1.0542263,1.2191738,-3.5393682,-0.4285013,-0.1593773,-1.4937981,0.0489612,-1.0909073,0.0660237,-1.1284402,-0.6372685,0.2661919,-1.4392265,-0.5383494,-1.6973713,-0.8843528,-1.4288382,0.3886668,-0.1846321,-5.5939521,-1.9028349,-1.4474223,0.3749909,3.0779082,0.2973109,-0.8961996,-0.5151823,-0.6949412,-3.580978,-0.1314891,2.8729293,-0.8083963,1.0815066,-0.0277528,1.3132443,-1.0593601,-1.8494829,7.271817 HyperPolar=47.4638236,-3.3985153,32.5564188,5.679527,-36.7687593,0.280217,-53.752118,55.8225536,12.101966,-89.6450993 PG=C01 [X(C5H13N3O2)] NImag=0 1 H1N1 1 1. 2 90. 1 H2N1 2 H2NH 3 H2NHX 0 1 C1N 2 C1NH 3 C1NHX 0 5 H1AC 1 H1ACN 2 H1ACNH 0 5 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 8 H2AC 1 H2ACN 2 H2ACNH 0 8 H2BC 1 H2BCN 2 H2BCNH 0 5 C3C 1 C3CN 2 C3CNH 0 11 H3AC 5 H3ACC 1 H3ACCN 0 11 H3BC 5 H3BCC 1 H3BCCN 0 8 C4C 1 C4CN 2 C4CNH 0 14 H4AC 8 H4ACC 1 H4ACCN 0 14 H4BC 8 H4BCC 1 H4BCCN 0 11 N2C 5 N2CC 1 N2CCN 0 17 H2NAN 11 H2NANC 5 H2NANCC 0 17 H2NBN 11 H2NBNC 5 H2NBNCC 0 14 N3C 8 N3CC 1 N3CCN 0 20 H3NAN 14 H3NANC 8 H3NANCC 0 20 C5N 14 C5NC 8 C5NCC 0 22 O1C 20 O1CN 14 O1CNC 0 22 O2C 20 O2CN 23 O2CNO 0 17-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.0724 AuxInfo=1/0/N:4;7;10;13;21;1;16;19;22;23;2;3;5;6;8;9;11;12;14;15;17;18;20/rA:23nN0H0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.6795,-1.2644,-.3433;.3911,-.4535,-.899;1.1917,-1.868,-.9632;1.587,-.7369,.7247;2.0718,-1.576,1.2068;.9392,-.2284,1.4206;-.5899,-1.9183,.1266;-.5511,-2.9636,-.1501;-.6213,-1.8237,1.1954;2.5955,.2309,.1105;3.1143,.7188,.9345;3.3439,-.3165,-.4561;-1.8053,-1.1963,-.5019;-2.6354,-1.3203,.1855;-2.0682,-1.6793,-1.4379;1.9139,1.1287,-.7997;2.5589,1.7001,-1.3077;1.2542,1.7361,-.3432;-1.4865,.1765,-.783;-1.9528,.5925,-1.5591;-1.2542,1.0921,.307;-1.0788,.5304,1.3968;-1.1691,2.2655,-.0151; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NH2Et2NH2NHCOO_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 73 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1.6088215 1.1748453 0.8511617 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:4;7;10;13;21;1;16;19;22;23;2;3;5;6;8;9;11;12;14;15;17;18;20/rA:23nN0H0H0C0H0H0C0H0H0C0H0H0C0H0H0N0H0H0N0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.8519,.7417,-.519;-.261,-.1555,-.4236;-1.3451,.7125,-1.3939;-1.8073,.6673,.6118;-2.2028,1.6541,.8181;-1.237,.3341,1.4659;.1254,1.8624,-.4742;.458,2.038,-1.4878;-.3781,2.7502,-.1092;-2.9408,-.3131,.3037;-3.4097,-.5745,1.2515;-3.6964,.1854,-.2963;1.3355,1.5145,.3943;1.0108,1.2801,1.4055;1.9349,2.4157,.4585;-2.4462,-1.4423,-.4573;-3.1754,-2.096,-.6625;-1.7006,-1.932,.0047;2.1563,.4708,-.1735;3.1375,.6375,-.119;1.864,-.9014,.0442;.6308,-1.1536,.1958;2.7937,-1.6737,.0364; 2.0074507 0.8598965 0.6474893 -20.46007 -20.45389 -15.69896 -15.56399 -15.54819 -11.31744 -11.30222 -11.30161 -11.28751 -11.27434 -1.36482 -1.34019 -1.24825 -1.20995 -1.18579 -1.04806 -0.99993 -0.88458 -0.87347 -0.81203 -0.73549 -0.71617 -0.70327 -0.67553 -0.65309 -0.64449 -0.62479 -0.59974 -0.59229 -0.57928 -0.55656 -0.55244 -0.53803 -0.52458 -0.51402 -0.41647 -0.39362 -0.37166 -0.36631 -0.35537 0.04195 0.06359 0.06674 0.07840 0.08923 0.09565 0.10302 0.11663 0.11848 0.13462 0.14417 0.14805 0.16226 0.16608 0.17812 0.19395 0.19803 0.20983 0.21361 0.21409 0.22876 0.24279 0.25166 0.26506 0.26892 0.28075 0.28304 0.29622 0.31087 0.31693 0.32665 0.33102 0.34144 0.34721 0.36274 0.36626 0.37327 0.38170 0.39177 0.40341 0.40846 0.42040 0.43341 0.44102 0.44440 0.45231 0.46122 0.46683 0.47317 0.48251 0.48996 0.50720 0.51110 0.51788 0.53667 0.53924 0.54447 0.58714 0.59938 0.60273 0.64444 0.77684 0.79652 0.81158 0.86086 0.87811 0.89638 0.91682 0.93569 0.93866 0.95391 1.00911 1.01599 1.03566 1.05966 1.09857 1.11901 1.12434 1.13884 1.16617 1.17870 1.19592 1.19803 1.21688 1.23207 1.25369 1.26385 1.28209 1.29286 1.30189 1.31908 1.34500 1.36321 1.38093 1.38575 1.38976 1.42445 1.44643 1.46393 1.46997 1.51106 1.53041 1.55084 1.61682 1.61948 1.67130 1.67642 1.68706 1.70704 1.71422 1.73194 1.74439 1.78270 1.79724 1.83382 1.87110 1.92425 1.95507 1.96108 2.00753 2.03070 2.07041 2.08837 2.13829 2.15389 2.19316 2.19725 2.21113 2.24901 2.25455 2.28059 2.28754 2.32811 2.34270 2.35797 2.37924 2.40192 2.42777 2.45579 2.48107 2.48786 2.50884 2.61802 2.63331 2.64927 2.66549 2.69941 2.71243 2.71974 2.76162 2.83551 2.87184 2.91479 2.93971 2.98695 3.00377 3.01881 3.04906 3.08261 3.15305 3.16531 3.22102 3.49953 3.54279 3.58566 3.68439 4.41873 4.47558 4.66486 4.73586 4.74540 4.86122 4.94545 4.96119 5.02969 5.14489 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N H H C H H C H H C H H C H H N H H N H C O O -0.866137 0.613536 0.489877 -0.276512 0.221632 0.347315 -0.237571 0.208790 0.278823 -0.200120 0.206689 0.188610 -0.107178 0.226922 0.188837 -1.057323 0.426811 0.481533 -0.932976 0.468225 0.784295 -0.733409 -0.720668 0.00000 6.0155 -9.0956 -3.6066 11.4858 -53.2628 -65.1282 -65.2523 7.8570 5.2823 -1.2052 7.9516 -3.9137 -4.0379 7.8570 5.2823 -1.2052 15.8713 -44.1534 -13.0143 26.3734 -4.6776 -11.7673 6.6346 -5.8011 -7.7475 1.6857 -934.7509 -721.4344 -270.5649 20.6471 -3.7615 49.3374 0.7284 19.0052 -8.8969 -270.6129 -197.5138 -147.5983 -12.8624 -13.2988 3.2765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 1 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 6 8 8 -0.000462170 0.000196039 0.000576222 0.001189392 -0.000324606 -0.001137938 0.000148151 -0.000019924 0.000342522 0.000437683 -0.000144040 0.000062957 -0.000137687 -0.000064395 -0.000195148 -0.000188402 -0.000481947 -0.001002981 0.000408062 -0.000237098 0.000325978 -0.000001050 0.000409703 -0.000055225 -0.000071776 -0.000099555 -0.000679910 0.000379131 0.000007843 -0.001670811 -0.000072769 0.000291726 0.000563848 0.000141469 -0.000031893 0.000068775 0.000835702 0.000621914 -0.001898399 -0.000164810 0.000012495 0.000276197 0.000031951 -0.000034721 0.000427810 0.000193673 -0.000696950 -0.000407207 -0.000091320 0.000062446 0.000517197 -0.000185640 -0.000622027 0.000664536 -0.002683380 -0.000583302 0.000160734 0.000163183 0.000141379 0.000644993 0.003301003 0.004763993 -0.001267463 -0.001305207 -0.001273512 0.000758143 -0.001865187 -0.001893567 0.002925169 0.004763993 0.001069983 10 -509.979208404 0.0000 -20.48671 -20.46375 -15.67111 -15.56549 -15.54989 -11.33119 -11.30800 -11.30614 -11.28983 -11.28163 -1.37825 -1.32703 -1.26161 -1.21067 -1.19276 -1.05209 -1.00193 -0.89022 -0.87228 -0.79444 -0.74939 -0.72254 -0.70359 -0.67805 -0.66636 -0.64782 -0.62374 -0.61545 -0.58255 -0.56910 -0.56529 -0.55609 -0.54192 -0.53520 -0.52885 -0.41421 -0.41097 -0.39444 -0.37632 -0.36166 0.04468 0.06011 0.06462 0.07739 0.09006 0.09555 0.09908 0.11476 0.12281 0.12844 0.13646 0.14914 0.16109 0.16391 0.17628 0.18015 0.18580 0.20164 0.20506 0.21833 0.22665 0.23820 0.24885 0.26260 0.26386 0.27512 0.29136 0.30051 0.30989 0.31605 0.32384 0.33476 0.33918 0.35335 0.36037 0.36178 0.37027 0.37711 0.38536 0.39798 0.40457 0.41315 0.42781 0.43588 0.44331 0.44669 0.45961 0.46316 0.47271 0.47921 0.48922 0.49421 0.50400 0.52441 0.52820 0.53730 0.54678 0.55393 0.60911 0.61487 0.63149 0.75711 0.77596 0.83879 0.85711 0.87430 0.88183 0.89118 0.91359 0.94831 0.97640 0.99213 1.00672 1.03243 1.04970 1.07480 1.09969 1.14024 1.14403 1.16575 1.17564 1.18306 1.20569 1.22173 1.23416 1.24385 1.26642 1.27901 1.28472 1.29831 1.33973 1.34607 1.36719 1.37564 1.38645 1.40328 1.41629 1.44499 1.46655 1.48135 1.50338 1.52384 1.55255 1.60190 1.60932 1.63965 1.65033 1.66956 1.68146 1.69000 1.72376 1.75106 1.76729 1.80351 1.80833 1.85091 1.88303 1.90961 1.94977 1.99961 2.05671 2.08873 2.11960 2.15017 2.15244 2.17536 2.18881 2.21828 2.23525 2.25067 2.26481 2.26873 2.29653 2.33125 2.36283 2.36515 2.38798 2.41764 2.46178 2.48543 2.52659 2.54136 2.56459 2.59552 2.61088 2.65844 2.66088 2.70068 2.76409 2.77139 2.84940 2.86082 2.89590 2.93270 3.01472 3.03677 3.05612 3.06021 3.08593 3.12257 3.17211 3.18755 3.43701 3.51776 3.58309 3.64578 4.42651 4.54365 4.55809 4.70166 4.79425 4.83445 4.95800 4.97040 5.01515 5.06578 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 N H H C H H C H H C H H C H H N H H N H C O O -0.869691 0.625695 0.504743 -0.134034 0.209839 0.267200 -0.151009 0.238054 0.201363 -0.349138 0.195321 0.195606 -0.207551 0.210060 0.207351 -1.019684 0.426780 0.469749 -0.803380 0.448940 0.925070 -0.890104 -0.701180 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2644 8.2006 0.0952 11.6430 -64.4169 -64.2222 -60.7230 15.6819 0.1816 -0.6318 -1.2962 -1.1015 2.3977 15.6819 0.1816 -0.6318 -61.8410 15.8210 -1.7447 -30.7781 31.1249 2.9168 -2.5165 2.8982 -3.2538 3.3033 -1484.7554 -634.1400 -146.4289 162.4882 13.0482 76.5904 3.9170 3.2302 -9.2580 -375.0871 -278.9882 -134.1846 6.7596 3.9047 -6.2877 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)