Gaussian 03 18-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 6-31+G(d) FOpt #N hf/6-31+g* 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:-.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; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /globalscratch/cpye/Gau-31457.inp -scrdir=/globalscratch/cpye/ mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NH2Et2NH2NHCOO_C1_1 #N hf/6-31+g* 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=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=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=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 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00535 0.00816 0.01051 0.02042 0.02170 0.02902 0.03644 0.07875 0.09133 0.13353 0.13622 0.14671 0.17277 0.17493 0.18176 0.18645 0.19336 0.19716 0.20187 0.21460 0.21863 0.23752 0.26224 0.28280 0.29142 0.29376 0.30402 0.33208 0.33345 0.34612 0.35210 0.35941 0.36469 0.37075 0.37171 0.37510 0.37905 0.38966 0.39231 0.39498 0.40525 0.40893 0.42194 0.42273 0.44693 0.46058 0.46569 0.47460 0.50494 0.50542 0.52087 0.52280 0.53488 0.54992 0.56002 0.64475 0.65066 0.74531 0.76788 0.95605 1.14591 1.21892 3.02865 -5.97018213e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000017 0.000996 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.700677e-08 Optimization completed. -- Stationary point found. 1 2.0074507 0.8598965 0.6474893 -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 -8.2644 8.2006 0.0952 11.6430 -64.4169 -64.2222 -60.7230 15.6819 0.1817 -0.6318 -1.2962 -1.1015 2.3977 15.6819 0.1817 -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 76.5903 3.9170 3.2302 -9.2580 -375.0871 -278.9882 -134.1846 6.7596 3.9047 -6.2877 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:-.8512,.7412,-.522;-.2582,-.1595,-.422;-1.3414,.7109,-1.3986;-1.8105,.6714,.6054;-2.2079,1.6589,.8055;-1.2438,.3432,1.4641;.1272,1.8603,-.4766;.4647,2.0325,-1.4891;-.3761,2.7502,-.1163;-2.943,-.3095,.298;-3.4232,-.5559,1.2443;-3.6905,.1836,-.3168;1.333,1.5146,.3989;1.0034,1.2813,1.4088;1.9313,2.4163,.4649;-2.4445,-1.4504,-.4424;-3.1707,-2.1111,-.6352;-1.6952,-1.9282,.0259;2.1592,.4724,-.1635;3.14,.6392,-.1029;1.8652,-.9003,.0421;.6303,-1.154,.1839;2.7936,-1.6738,.0356; 2.0078771 0.8599661 0.6469627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -0.000016650 0.000131310 -0.000924805 0.000042719 -0.000143120 0.000572924 -0.000006944 0.000008557 0.000003894 -0.000058238 -0.000026373 0.000275076 0.000059927 -0.000044259 -0.000026515 -0.000081482 0.000039898 -0.000046492 0.000113900 -0.000022114 0.000136692 0.000004689 -0.000008124 -0.000012559 -0.000042327 0.000013937 0.000018359 0.000043278 0.000082166 -0.000056316 -0.000000409 -0.000010202 -0.000072090 0.000047257 0.000042535 0.000029905 -0.000051902 -0.000244227 -0.000073437 -0.000034355 0.000019730 -0.000058700 0.000040387 0.000058041 0.000067531 -0.000022549 -0.000114252 0.000021242 -0.000045335 -0.000027282 0.000049212 0.000020092 0.000068412 -0.000023293 -0.000207032 0.000032930 -0.000000687 0.000070004 0.000016024 0.000015298 0.000020405 0.000402135 0.000088821 0.000071421 -0.000154304 0.000077258 0.000033144 -0.000121418 -0.000061319 0.000924805 0.000159602 11 -509.979219495 0.0000 PT1364.700S 2010-05-18T10:24:38.000 -20.48757 -20.46425 -15.67027 -15.56490 -15.55032 -11.33180 -11.30793 -11.30598 -11.28955 -11.28187 -1.37888 -1.32637 -1.26216 -1.21033 -1.19313 -1.05206 -1.00172 -0.89020 -0.87215 -0.79398 -0.74994 -0.72243 -0.70358 -0.67756 -0.66663 -0.64829 -0.62360 -0.61539 -0.58280 -0.56863 -0.56505 -0.55634 -0.54211 -0.53542 -0.52885 -0.41388 -0.41124 -0.39490 -0.37687 -0.36204 0.04480 0.06016 0.06469 0.07745 0.09005 0.09557 0.09914 0.11469 0.12285 0.12850 0.13630 0.14915 0.16103 0.16393 0.17623 0.18010 0.18573 0.20168 0.20527 0.21810 0.22656 0.23864 0.24940 0.26288 0.26365 0.27521 0.29160 0.30034 0.30978 0.31609 0.32388 0.33505 0.33937 0.35309 0.36034 0.36161 0.37013 0.37704 0.38591 0.39827 0.40523 0.41304 0.42768 0.43547 0.44320 0.44648 0.45930 0.46305 0.47272 0.47965 0.48931 0.49376 0.50389 0.52473 0.52786 0.53724 0.54590 0.55326 0.61059 0.61580 0.63141 0.75684 0.77546 0.83936 0.85658 0.87449 0.88211 0.89082 0.91345 0.94867 0.97653 0.99189 1.00638 1.03215 1.04968 1.07507 1.10016 1.14048 1.14457 1.16583 1.17602 1.18369 1.20547 1.22185 1.23494 1.24391 1.26705 1.27946 1.28530 1.29866 1.33963 1.34653 1.36749 1.37586 1.38626 1.40331 1.41719 1.44460 1.46747 1.48124 1.50525 1.52319 1.55290 1.60133 1.60917 1.64029 1.65112 1.66953 1.68103 1.68978 1.72393 1.74974 1.76717 1.80263 1.80880 1.85054 1.88232 1.90980 1.95029 2.00076 2.05640 2.08821 2.11995 2.15128 2.15236 2.17569 2.18862 2.21803 2.23565 2.25017 2.26456 2.26818 2.29639 2.33150 2.36275 2.36421 2.38717 2.41573 2.46207 2.48518 2.52692 2.54236 2.56417 2.59492 2.61212 2.65912 2.66048 2.70195 2.76496 2.77132 2.85065 2.85952 2.89584 2.93348 3.01464 3.03726 3.05721 3.06083 3.08685 3.12254 3.17236 3.18612 3.43534 3.51822 3.58315 3.64497 4.42709 4.54345 4.55846 4.70226 4.79341 4.83735 4.95775 4.97087 5.01368 5.06676 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 -0.871290 0.627184 0.503794 -0.133899 0.209736 0.265858 -0.150852 0.238213 0.201324 -0.348587 0.194768 0.195399 -0.207251 0.209728 0.207389 -1.019004 0.427064 0.469760 -0.803420 0.449216 0.926445 -0.891173 -0.700401 0.00000 93.148 -3.241 83.702 -1.639 0.529 66.330 74.013 -3.632 71.166 -0.868 -0.133 65.610 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2110 8.2023 0.1285 11.6067 -64.4521 -64.2702 -60.6877 15.6232 0.1827 -0.7428 -1.3154 -1.1336 2.4490 15.6232 0.1827 -0.7428 -61.4012 15.7164 -1.8661 -30.6616 31.1184 3.1604 -2.3922 2.9555 -2.9759 3.4823 -1486.0627 -634.6907 -145.2500 162.2973 12.8466 76.7955 3.4049 3.1903 -9.3600 -375.1917 -279.1764 -134.4148 6.3213 3.6041 -6.5698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL074 CPYE 2010-05-18T00:00:00.000 1 NH2Et2NH2NHCOO_C1_1 0 1 H1N1=1.08300754 H2N1=1.00477026 C1N=1.48189556 H1AC=1.08311591 H1BC=1.07992334 C2N=1.48716389 H2AC=1.08109909 H2BC=1.08406899 C3C=1.52944325 H3AC=1.08937382 H3BC=1.08622818 C4C=1.52966393 H4AC=1.08769212 H4BC=1.08415461 N2C=1.44851934 H2NAN=1.00054208 H2NBN=1.00448961 N3C=1.44400099 H3NAN=0.99666023 C5N=1.41878596 O1C=1.26863748 O2C=1.20838558 H2NH=108.8225861 C1NH=104.18279434 H1ACN=109.57873351 H1BCN=106.23693382 C2NH=105.23428293 H2ACN=107.25778171 H2BCN=108.81242894 C3CN=110.89312886 H3ACC=107.26831345 H3BCC=109.39791735 C4CN=111.47266903 H4ACC=109.93732044 H4BCC=106.37746675 N2CC=110.67243145 H2NANC=111.63912416 H2NBNC=113.14570713 N3CC=113.0338964 H3NANC=114.74563691 C5NC=121.55415175 O1CN=114.29009827 O2CN=117.34169683 H2NHX=1.12792635 C1NHX=118.75593705 H1ACNH=160.29740811 H1BCNH=42.89135591 H2ACNH=-271.86003144 H2BCNH=-154.09828576 C3CNH=-77.45355926 H3ACCN=162.52622189 H3BCCN=-81.845624 C4CNH=-31.13132601 H4ACCN=-58.49147625 H4BCCN=186.22610194 N2CCN=36.74600129 H2NANCC=178.8347379 H2NBNCC=56.10975458 N3CCN=67.92910066 H3NANCC=-223.23858023 C5NCC=-85.13271786 O1CNC=30.17637613 O2CNO=178.61897158 Version=AM64L-G03RevD.02 State=1-A HF=-509.9792195 RMSD=5.807e-09 RMSF=9.543e-06 Thermal=0. Dipole=-0.0207024,-1.0330742,-4.4479813 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 6-31+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: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:;0,0,1.083;.9509,-.0187,-.3242;-.6912,-1.2595,-.3631;-1.0488,-1.1962,-1.3835;-1.5402,-1.3399,.2994;-.6903,1.2579,-.3908;.0612,2.0334,-.4427;-1.1289,1.1254,-1.3733;.2406,-2.4608,-.1958;-.384,-3.3529,-.1665;.8766,-2.5489,-1.072;-1.7494,1.6582,.6378;-2.4824,.8618,.7445;-2.2725,2.5118,.2216;1.0991,-2.2853,.9576;1.7024,-3.0722,1.0916;.5896,-2.126,1.8085;-1.1839,2.0574,1.905;-1.597,2.8696,2.3089;-.8562,1.1054,2.9047;-.5187,-.0309,2.4525;-.9046,1.4702,4.0557; 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 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=1.08300754 H2N1=1.00477026 C1N=1.48189556 H1AC=1.08311591 H1BC=1.07992334 C2N=1.48716389 H2AC=1.08109909 H2BC=1.08406899 C3C=1.52944325 H3AC=1.08937382 H3BC=1.08622818 C4C=1.52966393 H4AC=1.08769212 H4BC=1.08415461 N2C=1.44851934 H2NAN=1.00054208 H2NBN=1.00448961 N3C=1.44400099 H3NAN=0.99666023 C5N=1.41878596 O1C=1.26863748 O2C=1.20838558 H2NH=108.8225861 C1NH=104.18279434 H1ACN=109.57873351 H1BCN=106.23693382 C2NH=105.23428293 H2ACN=107.25778171 H2BCN=108.81242894 C3CN=110.89312886 H3ACC=107.26831345 H3BCC=109.39791735 C4CN=111.47266903 H4ACC=109.93732044 H4BCC=106.37746675 N2CC=110.67243145 H2NANC=111.63912416 H2NBNC=113.14570713 N3CC=113.0338964 H3NANC=114.74563691 C5NC=121.55415175 O1CN=114.29009827 O2CN=117.34169683 H2NHX=1.12792635 C1NHX=118.75593705 H1ACNH=160.29740811 H1BCNH=42.89135591 H2ACNH=-271.86003144 H2BCNH=-154.09828576 C3CNH=-77.45355926 H3ACCN=162.52622189 H3BCCN=-81.845624 C4CNH=-31.13132601 H4ACCN=-58.49147625 H4BCCN=186.22610194 N2CCN=36.74600129 H2NANCC=178.8347379 H2NBNCC=56.10975458 N3CCN=67.92910066 H3NANCC=-223.23858023 C5NCC=-85.13271786 O1CNC=30.17637613 O2CNO=178.61897158 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) 0.00557 0.00804 0.01028 0.02013 0.02136 0.02881 0.03577 0.07171 0.09001 0.13278 0.13475 0.14575 0.17221 0.17491 0.18193 0.18635 0.19293 0.19725 0.20186 0.21467 0.21885 0.23759 0.26191 0.28261 0.29161 0.29343 0.30428 0.33144 0.33394 0.34620 0.35189 0.35899 0.36455 0.37069 0.37159 0.37501 0.37881 0.38963 0.39227 0.39470 0.40539 0.40906 0.42187 0.42267 0.44713 0.46052 0.46605 0.47551 0.50503 0.50558 0.52106 0.52316 0.53510 0.55016 0.56073 0.64386 0.64655 0.75228 0.77812 0.95711 1.15163 1.22811 3.06294 Angle between quadratic step and forces= 71.74 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000017 0.001266 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.695555e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.083008 0.000000 1.004770 1.698424 0.000000 1.481896 2.038474 2.058501 0.000000 2.108287 2.935034 2.550931 1.083116 0.000000 2.063295 2.186677 2.887864 1.079923 1.759048 0.000000 1.487164 2.056937 2.080315 2.517644 2.671448 2.819112 0.000000 2.081920 2.542880 2.239785 3.378728 3.542198 3.807126 1.081099 0.000000 2.103956 2.928150 2.595133 2.626748 2.322918 3.007404 1.084069 1.762583 0.000000 2.480278 2.783663 2.546516 1.529443 2.161607 2.161709 3.838449 4.504538 4.015271 0.000000 3.378903 3.598678 3.594896 2.124878 2.564102 2.367738 4.626437 5.411688 4.697434 1.089374 0.000000 2.900713 3.450933 2.639374 2.150030 2.373602 3.030369 4.172628 4.696557 4.196706 1.086228 1.747942 0.000000 2.493389 2.451224 3.321000 3.261136 3.567040 3.024380 1.529664 2.141641 2.171016 4.649886 5.255717 5.245815 0.000000 2.731199 2.649474 3.702009 2.989201 3.289165 2.435787 2.158155 3.041783 2.527198 4.397551 4.795484 5.120035 1.087692 0.000000 3.394481 3.495067 4.134177 4.131028 4.221660 3.921430 2.109615 2.473145 2.402841 5.587177 6.173456 6.099181 1.084155 1.743608 0.000000 2.710674 2.538989 2.608146 2.449818 3.358672 2.879788 4.192243 4.657182 4.693570 1.448519 2.145416 2.058678 4.875257 4.772528 5.909475 0.000000 3.678071 3.512350 3.448632 3.336336 4.149101 3.760734 5.164562 5.578051 5.631274 2.041613 2.452464 2.374256 5.873506 5.754069 6.909256 1.000542 0.000000 2.852737 2.322455 3.019833 2.665870 3.706445 2.726058 4.233908 4.758945 4.862920 2.061810 2.520631 2.925439 4.600220 4.415435 5.676181 1.004490 1.627114 0.000000 3.043637 2.512030 3.719802 4.048372 4.627984 3.774446 2.480633 2.657610 3.408670 5.182363 5.848272 5.858815 1.444001 2.112472 2.055623 4.996908 5.941816 4.544829 0.000000 4.014442 3.505359 4.665477 5.000959 5.519447 4.664838 3.272249 3.319661 4.101194 6.169522 6.805722 6.848936 2.069619 2.694945 2.222918 5.972247 6.904496 5.476051 0.996660 0.000000 3.223659 2.296380 3.867093 4.037115 4.870558 3.637922 3.303127 3.592731 4.286651 4.851132 5.434251 5.671815 2.498461 2.714811 3.344078 4.371633 5.223568 3.705908 1.418786 2.003992 0.000000 2.506992 1.464813 3.141663 3.076860 4.043993 2.718963 3.126502 3.602799 4.043020 3.673514 4.232376 4.550729 2.767884 2.751409 3.810277 3.151939 4.004373 2.456144 2.259030 3.097729 1.268637 0.000000 4.407716 3.437480 4.984209 5.198279 6.059226 4.733881 4.456644 4.635229 5.444482 5.902433 6.431112 6.754070 3.525780 3.717978 4.201954 5.264632 6.017868 4.496072 2.246780 2.342834 1.208386 2.229804 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:-.8512,.7412,-.522;-.2582,-.1595,-.422;-1.3414,.7109,-1.3986;-1.8105,.6714,.6054;-2.2079,1.6589,.8055;-1.2438,.3432,1.4641;.1272,1.8603,-.4766;.4647,2.0325,-1.4891;-.3761,2.7502,-.1163;-2.943,-.3095,.298;-3.4232,-.5559,1.2443;-3.6905,.1836,-.3168;1.333,1.5146,.3989;1.0034,1.2813,1.4088;1.9313,2.4163,.4649;-2.4445,-1.4504,-.4424;-3.1707,-2.1111,-.6352;-1.6952,-1.9282,.0259;2.1592,.4724,-.1635;3.14,.6392,-.1029;1.8652,-.9003,.0421;.6303,-1.154,.1839;2.7936,-1.6738,.0356; 2.0078771 0.8599661 0.6469627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 PT2033.900S 2010-05-18T10:58:48.000 -20.48757 -20.46425 -15.67027 -15.56490 -15.55032 -11.33180 -11.30793 -11.30598 -11.28955 -11.28187 -1.37888 -1.32637 -1.26216 -1.21033 -1.19313 -1.05206 -1.00172 -0.89020 -0.87215 -0.79398 -0.74994 -0.72243 -0.70358 -0.67756 -0.66663 -0.64829 -0.62360 -0.61539 -0.58280 -0.56863 -0.56505 -0.55634 -0.54211 -0.53542 -0.52885 -0.41388 -0.41124 -0.39490 -0.37687 -0.36204 0.04480 0.06016 0.06469 0.07745 0.09005 0.09557 0.09914 0.11469 0.12285 0.12850 0.13630 0.14915 0.16103 0.16393 0.17623 0.18010 0.18573 0.20168 0.20527 0.21810 0.22656 0.23864 0.24940 0.26288 0.26365 0.27521 0.29160 0.30034 0.30978 0.31609 0.32388 0.33505 0.33937 0.35309 0.36034 0.36161 0.37013 0.37704 0.38591 0.39827 0.40523 0.41304 0.42768 0.43547 0.44320 0.44648 0.45930 0.46305 0.47272 0.47965 0.48931 0.49376 0.50389 0.52473 0.52786 0.53724 0.54590 0.55326 0.61059 0.61580 0.63141 0.75684 0.77546 0.83936 0.85658 0.87449 0.88211 0.89082 0.91345 0.94867 0.97653 0.99189 1.00638 1.03215 1.04968 1.07507 1.10016 1.14048 1.14457 1.16583 1.17602 1.18369 1.20547 1.22185 1.23494 1.24391 1.26705 1.27946 1.28530 1.29866 1.33963 1.34653 1.36749 1.37586 1.38626 1.40331 1.41718 1.44460 1.46747 1.48124 1.50525 1.52319 1.55290 1.60133 1.60917 1.64029 1.65112 1.66953 1.68103 1.68978 1.72393 1.74974 1.76717 1.80263 1.80880 1.85054 1.88232 1.90980 1.95029 2.00076 2.05640 2.08821 2.11995 2.15128 2.15236 2.17569 2.18862 2.21803 2.23565 2.25017 2.26456 2.26818 2.29639 2.33150 2.36275 2.36421 2.38717 2.41573 2.46207 2.48518 2.52692 2.54236 2.56417 2.59492 2.61212 2.65912 2.66048 2.70195 2.76496 2.77132 2.85065 2.85952 2.89584 2.93348 3.01464 3.03726 3.05721 3.06083 3.08685 3.12254 3.17236 3.18612 3.43534 3.51822 3.58315 3.64497 4.42709 4.54345 4.55846 4.70226 4.79341 4.83735 4.95775 4.97087 5.01368 5.06676 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 -0.871290 0.627184 0.503794 -0.133899 0.209736 0.265858 -0.150852 0.238213 0.201324 -0.348587 0.194768 0.195399 -0.207251 0.209728 0.207389 -1.019004 0.427064 0.469760 -0.803420 0.449216 0.926445 -0.891173 -0.700401 0.00000 93.199 -3.306 83.762 -1.586 0.542 66.271 74.033 -3.668 71.214 -0.827 -0.122 65.579 -1.4976 -0.9414 0.0006 0.0010 0.0010 0.2235 61.1775 81.2431 92.0347 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 61.1775 81.2431 92.0347 135.2933 174.8315 210.8656 243.9795 277.9837 340.1266 394.6216 423.0252 482.7154 569.4260 615.3492 657.6282 774.2027 874.9027 902.1272 923.0548 934.8763 964.5240 990.1471 1022.1418 1050.8315 1131.0128 1154.6425 1174.1204 1213.7490 1228.7032 1261.2379 1319.4349 1373.0178 1384.4212 1418.1893 1428.3416 1453.2981 1510.3026 1534.8760 1558.1431 1576.5425 1593.1566 1606.1382 1634.9660 1637.6656 1639.2922 1668.2791 1686.7630 1802.9337 1857.5236 1920.4518 2369.0261 3175.1023 3198.6661 3219.9718 3240.5427 3256.9957 3260.6508 3308.4876 3325.1204 3730.0089 3761.4343 3830.5370 3854.8472 4.5398 4.8141 3.2255 3.8859 2.2256 3.2213 3.7389 3.0920 3.0901 1.1234 2.1237 3.1745 2.3956 1.5372 3.4637 2.1841 1.4321 2.7566 6.8003 1.5274 2.0106 2.0034 2.1293 2.4134 2.0181 1.7389 2.6121 2.2621 2.0171 2.6284 1.4094 1.2374 1.9057 1.2166 1.3447 1.2037 1.2992 1.3795 1.4753 1.3960 1.3052 1.3670 1.1312 1.1432 1.1262 1.1081 1.1790 1.1332 1.0886 4.7415 1.1537 1.0687 1.0686 1.0969 1.0681 1.0728 1.0861 1.1056 1.1037 1.0540 1.0768 1.0935 1.0775 0.0100 0.0187 0.0161 0.0419 0.0401 0.0844 0.1311 0.1408 0.2106 0.1031 0.2239 0.4358 0.4577 0.3430 0.8826 0.7713 0.6459 1.3218 3.4138 0.7865 1.1021 1.1572 1.3107 1.5702 1.5210 1.3659 2.1216 1.9634 1.7942 2.4634 1.4456 1.3744 2.1520 1.4417 1.6163 1.4979 1.7460 1.9148 2.1103 2.0442 1.9518 2.0778 1.7816 1.8064 1.7831 1.8171 1.9764 2.1702 2.2131 10.3033 3.8148 6.3479 6.4420 6.7005 6.6083 6.7051 6.8032 7.1301 7.1895 8.6397 8.9758 9.4534 9.4338 5.9974 4.6293 4.1441 4.7221 4.8058 134.4488 4.0824 64.5142 97.1580 98.7720 18.9513 5.9092 16.5999 46.1113 54.6262 52.6944 12.0920 29.2827 61.5971 198.3011 15.3990 28.4584 8.4581 60.6595 14.4142 7.0205 19.4630 29.6507 6.9123 36.4569 90.3268 75.8569 244.1543 28.4831 45.9695 1.9239 69.1296 59.4055 13.6059 4.2973 244.4880 26.4217 7.9124 18.3313 55.6221 47.7268 340.0179 225.9689 56.2371 986.2074 1171.1640 74.8729 41.7051 45.2345 7.5111 20.8472 60.1826 21.8417 11.8035 25.4431 46.5670 21.3293 28.9486 0.3219 0.2894 0.2981 0.4129 0.1713 0.6375 0.3027 0.4277 1.3841 0.3672 0.3623 2.1900 1.8501 0.7083 1.2790 1.3314 3.0098 6.6818 0.6748 4.3931 5.3741 4.6908 1.7654 3.3221 4.2519 1.4997 5.0378 7.8704 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0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 -0.03 0.63 0.56 0.17 0.37 -0.25 0.24 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.01 0.00 0.98 0.18 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 6 8 8 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 1 1 6 1 1 6 1 1 6 1 1 6 1 1 7 1 1 7 1 6 8 8 14.00307 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 14.00307 1.00783 1.00783 14.00307 1.00783 12.00000 15.99491 15.99491 147.10078 898.83050 2098.61912 2789.56004 0.9992 0.03987 -0.00262 -0.03986 0.99919 0.005 0.00282 -0.00489 0.99998 asymmetric 1 0.09636 0.04127 0.03105 2.00788 0.85997 0.64696 571191.1 88.02 116.89 132.42 194.66 251.54 303.39 351.03 399.96 489.37 567.77 608.64 694.52 819.28 885.35 946.18 1113.90 1258.79 1297.96 1328.07 1345.08 1387.73 1424.60 1470.63 1511.91 1627.27 1661.27 1689.30 1746.31 1767.83 1814.64 1898.37 1975.46 1991.87 2040.46 2055.06 2090.97 2172.99 2208.34 2241.82 2268.29 2292.19 2310.87 2352.35 2356.23 2358.57 2400.28 2426.87 2594.02 2672.56 2763.10 3408.50 4568.26 4602.16 4632.82 4662.41 4686.08 4691.34 4760.17 4784.10 5366.64 5411.86 5511.28 5546.26 0.217555 0.227781 0.228725 0.181171 -509.761664 -509.751439 -509.750495 -509.798049 142.935 36.442 100.086 0.000 0.000 0.000 0.889 2.981 40.868 0.889 2.981 30.043 141.157 30.480 29.174 1 0.597 1.973 4.419 2 0.600 1.962 3.861 3 0.602 1.955 3.616 4 0.613 1.918 2.869 5 0.627 1.873 2.383 6 0.643 1.824 2.036 7 0.659 1.773 1.774 8 0.679 1.714 1.546 9 0.720 1.595 1.212 10 0.762 1.482 0.983 11 0.785 1.420 0.882 12 0.839 1.288 0.703 13 0.925 1.097 0.505 14 0.975 0.999 0.424 0.464847e-83 -83.332690 -191.880610 0.543945e+17 16.735555 38.535039 0.807258e-97 -97.092988 -223.564866 1 0.337500e+01 0.528274 1.216396 2 0.253441e+01 0.403878 0.929963 3 0.223320e+01 0.348927 0.803433 4 0.150480e+01 0.177479 0.408661 5 0.115085e+01 0.061017 0.140498 6 0.941582e+00 -0.026142 -0.060194 7 0.802210e+00 -0.095712 -0.220385 8 0.692363e+00 -0.159666 -0.367644 9 0.545886e+00 -0.262898 -0.605346 10 0.453435e+00 -0.343485 -0.790903 11 0.414119e+00 -0.382875 -0.881603 12 0.345663e+00 -0.461348 -1.062292 13 0.270435e+00 -0.567937 -1.307724 14 0.238820e+00 -0.621929 -1.432043 0.944620e+03 2.975257 6.850783 1 0.391184e+01 0.592381 1.364007 2 0.308327e+01 0.489011 1.125989 3 0.278848e+01 0.445368 1.025498 4 0.208570e+01 0.319251 0.735102 5 0.175477e+01 0.244220 0.562338 6 0.156610e+01 0.194821 0.448591 7 0.144527e+01 0.159950 0.368298 8 0.135403e+01 0.131628 0.303085 9 0.124026e+01 0.093514 0.215324 10 0.117498e+01 0.070032 0.161254 11 0.114923e+01 0.060405 0.139089 12 0.110785e+01 0.044481 0.102422 13 0.106845e+01 0.028754 0.066209 14 0.105411e+01 0.022885 0.052695 0.100000e+01 0.000000 0.000000 0.701258e+08 7.845878 18.065801 0.821145e+06 5.914420 13.618455 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2110 8.2023 0.1285 11.6067 -64.4521 -64.2702 -60.6877 15.6232 0.1827 -0.7428 -1.3154 -1.1336 2.4490 15.6232 0.1827 -0.7428 -61.4012 15.7164 -1.8661 -30.6616 31.1184 3.1604 -2.3922 2.9555 -2.9759 3.4823 -1486.0627 -634.6907 -145.2500 162.2973 12.8466 76.7955 3.4049 3.1903 -9.3600 -375.1917 -279.1764 -134.4148 6.3213 3.6041 -6.5698 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL074 CPYE 2010-05-18T00:00:00.000 1 NH2Et2NH2NHCOO_C1_1 0 1 H1N1=1.08300754 H2N1=1.00477026 C1N=1.48189556 H1AC=1.08311591 H1BC=1.07992334 C2N=1.48716389 H2AC=1.08109909 H2BC=1.08406899 C3C=1.52944325 H3AC=1.08937382 H3BC=1.08622818 C4C=1.52966393 H4AC=1.08769212 H4BC=1.08415461 N2C=1.44851934 H2NAN=1.00054208 H2NBN=1.00448961 N3C=1.44400099 H3NAN=0.99666023 C5N=1.41878596 O1C=1.26863748 O2C=1.20838558 H2NH=108.8225861 C1NH=104.18279434 H1ACN=109.57873351 H1BCN=106.23693382 C2NH=105.23428293 H2ACN=107.25778171 H2BCN=108.81242894 C3CN=110.89312886 H3ACC=107.26831345 H3BCC=109.39791735 C4CN=111.47266903 H4ACC=109.93732044 H4BCC=106.37746675 N2CC=110.67243145 H2NANC=111.63912416 H2NBNC=113.14570713 N3CC=113.0338964 H3NANC=114.74563691 C5NC=121.55415175 O1CN=114.29009827 O2CN=117.34169683 H2NHX=1.12792635 C1NHX=118.75593705 H1ACNH=160.29740811 H1BCNH=42.89135591 H2ACNH=-271.86003144 H2BCNH=-154.09828576 C3CNH=-77.45355926 H3ACCN=162.52622189 H3BCCN=-81.845624 C4CNH=-31.13132601 H4ACCN=-58.49147625 H4BCCN=186.22610194 N2CCN=36.74600129 H2NANCC=178.8347379 H2NBNCC=56.10975458 N3CCN=67.92910066 H3NANCC=-223.23858023 C5NCC=-85.13271786 O1CNC=30.17637613 O2CNO=178.61897158 Version=AM64L-G03RevD.02 State=1-A HF=-509.9792195 RMSD=1.320e-09 RMSF=9.543e-06 ZeroPoint=0.2175552 Thermal=0.2277807 Dipole=-0.0207024,-1.0330742,-4.4479813 DipoleDeriv=-0.2993789,0.0659906,-0.0099443,0.1076228,-0.7049458,-0.0332315,0.0214575,-0.139138,-0.9814809,0.2416008,-0.1252722,-0.2694246,-0.0607268,0.2278902,0.0699103,-0.1958997,0.3220926,1.427636,0.2100478,-0.0122664,-0.0008909,0.0131856,0.1656952,-0.0262019,0.0259785,-0.0303187,0.1955603,0.1769496,0.2380655,0.076588,0.0626843,0.4973602,0.1402226,0.03878,0.0942624,0.302443,0.0308328,-0.0141952,-0.0561539,0.0390541,-0.012706,0.0492736,-0.0790766,-0.0093903,-0.1203348,-0.0142549,-0.001512,0.0352284,0.0264207,0.0247988,-0.0183233,0.0619788,0.0002692,0.0319859,0.2614303,-0.2043898,0.1149702,-0.1362411,0.557839,-0.1197834,0.0831337,-0.1153247,0.274332,-0.0519467,-0.0501195,0.0306707,-0.0261544,-0.0708178,0.0227561,-0.0082894,0.0074649,0.0736289,0.0166652,0.039732,-0.0648522,-0.0031585,0.0060232,-0.0881064,-0.0521237,-0.0107822,-0.1492933,0.4123508,0.0517572,0.0567971,-0.0089508,0.3771757,-0.0191265,0.1306853,0.0447362,0.5300545,-0.1011602,-0.1105282,-0.0668154,-0.1026091,-0.1693589,-0.051009,-0.0494746,0.0108099,-0.0131685,-0.0615276,0.0510102,0.1010599,-0.0050274,0.0153636,0.0063577,0.0830827,-0.0335295,-0.1397035,0.3360772,0.0795189,-0.0177915,0.0353742,0.2908527,0.1541525,0.0822307,0.1251615,0.6504102,-0.0630997,-0.0997794,-0.0254899,-0.1422226,-0.068527,-0.0685254,0.0140359,-0.0086963,-0.0595057,0.0165231,0.0792918,-0.0494156,0.1154417,-0.0927692,0.0648655,-0.0384402,0.0313033,-0.0357053,-0.5939531,-0.0941968,-0.1008808,-0.0756661,-0.6121375,-0.0000412,-0.1350188,0.0150053,-0.5629315,0.2596902,0.0642588,-0.0259525,0.1529723,0.0985706,0.0088973,-0.0473233,-0.0072396,0.1559482,0.1431531,0.009733,0.0273998,-0.0354824,0.3716598,0.06959,-0.0039575,0.0132445,0.1711207,-0.5352634,-0.0633732,-0.0768676,0.0912731,-0.7234508,0.3669803,-0.1051193,0.2215071,-1.0979845,0.213804,0.1252955,-0.0393054,0.0457644,0.2100816,0.0102739,-0.0249674,-0.022593,0.1142466,0.6603888,-0.5144803,0.0069328,-0.5593406,1.9727245,0.3802354,-0.0016312,0.3145136,2.7406483,-0.6673144,0.3973151,0.3426512,0.3631751,-1.5262385,-0.568454,0.1688996,-0.4612191,-1.547313,-0.5916148,0.0881444,0.0114863,0.1026117,-0.8350835,-0.3507127,0.031059,-0.3621391,-1.9605937 Polar=69.3283453,-7.0275271,84.6945383,0.7399079,6.4697543,89.2093818 PolarDeriv=-2.2290095,-0.3122616,3.9293095,1.5649578,-0.2185768,-1.1957109,-0.8985545,3.1936052,0.0999101,0.0804801,0.9736761,-0.1987965,1.7103679,-0.5099109,2.9225175,0.0639332,-1.0129125,-7.3285841,0.7827669,-0.042727,0.1557272,0.2966818,-0.0546842,-0.2602255,0.2154914,-0.0764335,-0.0108984,-0.1134278,0.3447262,0.8248856,0.3344094,-0.0620694,-0.3065201,-0.6993938,1.193955,7.8485373,5.8650028,-0.5066898,1.31799,-1.6281205,0.1441786,1.0676434,0.0437781,1.040405,-0.3722457,0.0510835,-0.639634,0.0499851,-1.5894826,0.178945,-0.9158247,1.3969525,-0.149247,-1.0748616,1.0743545,0.9869496,-5.2587249,-1.535183,0.4883048,3.5614474,1.0593893,-2.9628498,-1.4509428,-0.4515323,-0.8991142,0.173242,-1.213621,0.1409728,-1.5805135,3.4696475,-0.1773698,3.5195552,-1.6507448,-0.1494043,0.2646779,-1.6948001,-0.1667312,-1.8549365,-0.1877934,-0.4633882,-0.1260795,0.1233605,-1.6958339,-0.11059,-1.2815085,-0.0055208,-1.2809431,-2.4969647,-0.5494679,-7.0724099,-4.2904128,-0.2716173,-0.5605991,1.6274397,-0.2119436,-1.4190459,-0.445385,-0.9774211,-0.0987214,0.1437331,1.049204,-0.0003043,1.7966786,-0.1254233,1.4013397,-1.9401442,0.2864044,1.8406184,-0.9427013,-1.513493,-4.6485936,-0.3859236,1.4897208,4.4891904,-1.3265515,-4.2632616,1.8434116,1.6293392,-0.2557539,-0.3886438,-1.3312358,1.5277262,-1.3178597,3.3826707,-0.1496508,3.4296891,3.4253586,2.4746134,2.7458565,-0.6927985,-0.7608135,0.4839833,1.8614779,2.5601151,5.2333091,-0.7780344,-0.8987733,0.9716012,0.1839449,-0.4332453,-0.0147885,0.5733835,1.3568985,-0.8451557,-1.5249259,0.3802842,-0.1443844,-1.8747405,0.0708495,-2.503838,0.0624155,-0.1285417,-0.4190657,-0.0327596,-1.6909107,-0.4011345,-0.7719171,0.1149519,-0.9930351,-1.7600563,0.2777881,-8.2398902,0.7785272,1.3330044,6.2367898,1.9125925,0.3093806,-3.9880983,0.2369945,5.6216213,0.964191,-0.0507846,1.7814859,-0.3336852,0.3726973,-0.7098698,0.4162215,-4.2075039,1.3580745,1.9366473,-3.4811227,-2.9650103,-3.7921998,-1.1209671,-0.674147,-0.2983491,-1.6643731,-3.374897,-8.0524485,-0.6316894,-1.2115533,-0.8395744,-0.1871998,-0.0698724,0.0082057,-0.5392142,-1.7303894,-0.6819452,3.1552312,-1.198402,0.4824801,-2.648473,0.831426,2.5989455,-0.2597415,0.4150096,-1.0373203,0.3443941,-1.7693709,-0.3445666,-1.5699288,0.9698759,-1.0078518,2.967828,-1.4102993,-6.0847001,2.598414,1.4878551,3.462948,1.8932819,-1.9567062,-3.1015241,2.2608272,4.8129588,-1.5053398,-1.9551296,2.285821,-0.3362894,1.953568,-1.8652035,1.7630004,-1.6846625,0.1471663,-1.2712162,-5.2160054,-2.0921804,-1.6202512,-0.5607596,-0.2556455,-0.657787,-2.7960482,-2.5688649,-3.1837313,-0.0200992,-0.725621,-1.3052482,0.1736369,0.160781,-0.0878057,-0.920135,-1.0727226,0.3589708,-3.1108942,2.5031622,-2.2749127,-1.3926947,1.0142281,-0.3993982,1.9791366,-3.2599652,5.801314,1.1355603,-1.8880018,1.6844198,-1.1744679,1.2833033,-1.5497554,-1.2723729,1.9904669,-1.9286584,1.7161708,1.4693022,-3.1870594,-0.1059956,1.1659445,3.3226136,2.5900555,-3.6168716,4.3393661,1.7005281,-0.2580213,1.1038259,0.0160801,0.8648405,-0.6421598,3.2832249,-0.5022552,-0.770109,3.5936078,-3.0523194,3.6566191,1.1143407,-1.0492746,0.6647642,-3.0723123,4.1295195,-5.1038636,-0.9934386,1.1463007,-1.0757607,0.472852,-0.6720644,0.5663853,0.9286062,-1.1831772,0.6541043,-1.0652148,0.7143588,-0.7482361,1.3404582,-0.7499143,-2.2659298,0.4242946,-0.1729474,0.5607846,-0.5030837,0.865513,0.313234,1.1860807,-0.5536519,1.1489697,-1.2534999,0.5430001,5.2996237,0.5820552,-0.5595875,1.9918589,0.046635,1.5369129,1.7422528,0.1699958,1.3736116,0.2675158,1.0689401,-0.9048647,0.1061289,-1.4844289,0.6856132,-3.300963,0.6362607,-0.5660821,1.5308287,-1.0254391,1.4352967,-2.4666528,0.6053376,-0.9506097,-0.6521672,1.236857,-1.8887294,5.2478546,-0.5802101,1.8075853,1.9240338,0.4688706,-0.7158967,1.9922845,-0.5231514,1.5633759,1.4431902,0.1822997,0.7493571,-0.0489178,-0.0968286,-0.2770797,-0.4938569,-0.8129922,-0.581552,-0.304867,-0.7592863,-0.7684094,0.7767303,0.529452,-0.0314892,1.0295392,0.7560475,-1.3886539,-3.9503652,1.1884247,-1.6404809,0.3961052,-0.0790036,0.1178887,1.1654851,-1.3130998,1.2023075,-5.0228202,0.2797977,0.0108364,-4.1601804,-0.2341934,0.2062323,-0.6082039,0.2769366,-1.1394184,-1.2736309,-0.4057431,0.7699898,0.1101698,3.4145633,0.1572917,-0.0054582,0.636138,-0.01343,2.3306873,0.312259,3.3407138,1.5666873,1.6393451,-0.3790247,2.3577608,-0.4383926,2.3145163,12.6597615 HyperPolar=-8.0136488,-3.9845932,-21.914327,25.2793143,-40.341509,-12.52579,-9.0956117,-13.5523213,-42.3021453,-170.4249007 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 18-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:-.8512,.7412,-.522;-.2582,-.1595,-.422;-1.3414,.7109,-1.3986;-1.8105,.6714,.6054;-2.2079,1.6589,.8055;-1.2438,.3432,1.4641;.1272,1.8603,-.4766;.4647,2.0325,-1.4891;-.3761,2.7502,-.1163;-2.943,-.3095,.298;-3.4232,-.5559,1.2443;-3.6905,.1836,-.3168;1.333,1.5146,.3989;1.0034,1.2813,1.4088;1.9313,2.4163,.4649;-2.4445,-1.4504,-.4424;-3.1707,-2.1111,-.6352;-1.6952,-1.9282,.0259;2.1592,.4724,-.1635;3.14,.6392,-.1029;1.8652,-.9003,.0421;.6303,-1.154,.1839;2.7936,-1.6738,.0356; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NH2Et2NH2NHCOO_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 73 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2.0078771 0.8599661 0.6469627 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:-.8562,.3701,-.4011;.335,-.7363,-.1572;-1.4236,.1837,-1.2289;-1.6995,.2,.7932;-1.6593,1.0986,1.4223;-1.3125,-.6313,1.3977;-.1119,1.6269,-.4803;.1486,1.8079,-1.5271;-.7101,2.4805,-.1212;-3.1474,-.0709,.4011;-3.7216,-.3124,1.3095;-3.582,.8392,-.0274;1.1844,1.5311,.3205;.9639,1.2198,1.3516;1.6339,2.5276,.3767;-3.1783,-1.1046,-.6362;-4.136,-1.2808,-.9338;-2.824,-1.9835,-.2592;2.1694,.6478,-.3101;3.1099,1.0293,-.3196;2.259,-.7201,.0015;1.081,-1.3348,.1862;3.3348,-1.2949,.0554; 2.4136272 0.6703608 0.5670388 -20.47035 -20.44422 -15.66491 -15.55579 -15.53719 -11.31798 -11.30398 -11.30084 -11.28524 -11.27508 -1.36410 -1.32021 -1.24662 -1.20366 -1.18290 -1.04662 -0.99612 -0.88469 -0.86643 -0.78802 -0.74075 -0.71547 -0.69795 -0.67201 -0.65868 -0.64070 -0.61620 -0.60865 -0.57509 -0.56132 -0.55800 -0.54585 -0.53539 -0.52806 -0.52200 -0.40851 -0.39872 -0.38388 -0.36275 -0.35005 0.18373 0.21409 0.22412 0.24446 0.25055 0.26217 0.27794 0.29029 0.29773 0.31795 0.32077 0.32777 0.33708 0.34356 0.37891 0.39149 0.40659 0.41419 0.42623 0.45657 0.54161 0.60626 0.65323 0.67911 0.69981 0.70615 0.73828 0.77067 0.79487 0.81542 0.83518 0.84455 0.85124 0.88836 0.90778 0.91431 0.93608 0.97538 0.98108 1.00795 1.02647 1.04099 1.07176 1.08670 1.10021 1.11227 1.12405 1.13266 1.14398 1.15734 1.16319 1.17275 1.18160 1.19688 1.21485 1.21728 1.23082 1.23935 1.26786 1.28252 1.30247 1.36893 1.39007 1.42173 1.43959 1.45114 1.49614 1.53588 1.60287 1.61644 1.66303 1.67173 1.71641 1.76096 1.77086 1.82888 1.84606 1.87584 1.91630 1.95999 1.99383 2.06476 2.08261 2.09380 2.11595 2.14233 2.16301 2.20349 2.21518 2.22417 2.22978 2.24582 2.26491 2.29563 2.32759 2.33489 2.35724 2.38021 2.43468 2.44755 2.48969 2.51481 2.53540 2.53966 2.58862 2.61408 2.64176 2.68889 2.72659 2.75435 2.79048 2.82695 2.84743 2.90261 2.98145 2.98696 3.00741 3.02874 3.04129 3.06448 3.14119 3.17559 3.35050 3.38884 3.53691 3.60556 4.23822 4.39290 4.39620 4.48844 4.62737 4.73053 4.77421 4.83910 4.90128 4.93643 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 -0.801820 0.552123 0.423846 -0.170701 0.191575 0.235940 -0.139262 0.215467 0.183057 -0.138450 0.169465 0.168706 -0.137788 0.178625 0.183221 -0.889375 0.355466 0.398553 -0.801900 0.373292 0.956756 -0.838137 -0.668661 0.00000 -8.0346 7.8027 0.1198 11.2005 -62.9546 -62.7066 -59.3441 15.0823 0.0353 -0.7830 -1.2861 -1.0382 2.3243 15.0823 0.0353 -0.7830 -55.4184 10.6847 -2.3016 -28.9752 27.7360 3.1956 -1.4272 1.6357 -2.7532 3.2841 -1445.9642 -613.4122 -136.5731 152.4933 11.3175 71.4258 2.8523 3.4663 -8.7720 -362.8165 -269.7024 -129.1763 5.7678 3.1292 -7.4675 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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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 -0.834405 0.564151 0.412581 -0.114967 0.166158 0.183908 -0.099131 0.191639 0.153895 -0.153987 0.157110 0.167762 -0.161102 0.182482 0.184309 -0.857524 0.349356 0.348096 -0.787716 0.387449 0.964899 -0.787190 -0.617772 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6880 4.8851 0.7079 8.3123 -64.4557 -61.7892 -61.3929 15.9355 -1.2598 0.4894 -1.9098 0.7567 1.1530 15.9355 -1.2598 0.4894 -90.0958 2.8985 -0.4763 -17.3127 24.4880 -2.3227 1.8977 -1.1997 -1.9266 2.4013 -1824.4237 -498.4049 -166.1633 199.1907 19.9203 53.6118 3.5620 3.4319 -3.5884 -391.2578 -337.4835 -113.6827 8.2292 0.9395 -5.5411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)