Gaussian 03 15-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 42 C1[X(C4H11N)] RMP2-FC 6-31+G(d) Freq #N mp2/6-31+g* Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:3;6;9;13;1;2;4;5;7;8;10;11;12;14;15;16/rA:16nN0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:;0,0,1.0217;-.617,-1.2328,-.4885;-.6231,-1.1747,-1.5842;-1.6651,-1.355,-.167;-.6173,1.2333,-.4916;-.4985,1.2397,-1.5823;-.0186,2.0664,-.1054;.1946,-2.439,-.038;-.2394,-3.3675,-.4237;.2127,-2.5074,1.0555;1.2252,-2.3537,-.3922;-2.0885,1.4496,-.1283;-2.4312,2.4261,-.4892;-2.7337,.6853,-.5703;-2.2256,1.4247,.9589; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /globalscratch/cpye/Gau-16595.inp -scrdir=/globalscratch/cpye/ mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2_C1_4 #N mp2/6-31+g* Freq geom=allcheck guess=read 1/10=4,29=7,30=1,38=1/1,3 2/40=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=3,8=1,10=2,19=11,30=-1/1 9/15=3,16=-3/6 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10 10/6=2,21=1/2 8/6=4,8=1,10=2,19=11,30=-1/11,4 10/5=1,20=4/2 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12 6/7=2,8=2,9=2,10=2/1 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16 1/10=4,30=1/3 99//99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00552 0.00596 0.00796 0.00850 0.10991 0.11698 0.11775 0.12209 0.14934 0.15714 0.16988 0.17425 0.18837 0.21073 0.23762 0.24832 0.25523 0.27019 0.31219 0.31338 0.31405 0.31568 0.32759 0.33461 0.33930 0.34714 0.35643 0.35691 0.36247 0.36413 0.36445 0.36793 0.36930 0.37256 0.38981 0.39743 0.41182 0.42027 0.44585 0.47826 0.49070 0.98937 Angle between quadratic step and forces= 72.40 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000397 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.202250e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.021717 0.000000 1.462592 2.044835 0.000000 2.068249 2.925520 1.097184 0.000000 2.153249 2.453908 1.103103 1.768210 0.000000 1.464192 2.047528 2.466155 2.644271 2.811185 0.000000 2.071021 2.926851 2.706223 2.417553 3.177474 1.097187 0.000000 2.069145 2.353861 3.374829 3.613373 3.797425 1.096130 1.759289 0.000000 2.447016 2.666337 1.522028 2.158209 2.156461 3.788254 4.049441 4.510891 0.000000 3.402471 3.672391 2.168797 2.510469 2.479679 4.616830 4.757694 5.447656 1.095122 0.000000 2.728869 2.516685 2.167328 3.072933 2.519749 4.132332 4.637374 4.724531 1.095790 1.769785 0.000000 2.682289 3.006661 2.158535 2.495397 3.066259 4.033761 4.159293 4.600664 1.093078 1.781508 1.773320 0.000000 2.545543 2.790313 3.080690 3.339750 2.836665 1.530792 2.164821 2.159940 4.510227 5.168300 4.728185 5.051279 0.000000 3.469302 3.752272 4.083978 4.175363 3.871314 2.170965 2.517544 2.469299 5.546835 6.194671 5.806578 6.018707 1.095953 0.000000 2.875440 3.236888 2.857664 2.990311 2.338199 2.187693 2.515516 3.081478 4.315032 4.761107 4.638798 4.993987 1.093610 1.768759 0.000000 2.811167 2.643304 3.427114 3.973913 3.050988 2.174273 3.078177 2.532860 4.666825 5.368596 4.627813 5.292414 1.096112 1.772571 1.773000 0.000000 C4H11N C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62.0495 AuxInfo=1/0/N:3;6;9;13;1;2;4;5;7;8;10;11;12;14;15;16/rA:16nN0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;/rC:-.0815,-.6955,.1965;-.1135,-.7236,1.2173;-.9437,.3812,-.2899;-.8537,.3934,-1.3833;-.6417,1.3797,.0689;1.3108,-.6175,-.2497;1.3028,-.6986,-1.3439;1.8182,-1.5127,.1281;-2.3885,.1158,.1085;-3.0497,.8992,-.2767;-2.4926,.0969,1.1991;-2.716,-.8508,-.283;2.092,.6293,.1727;3.1344,.5569,-.1577;1.668,1.5408,-.2579;2.0905,.7348,1.2638; 12.7835652 2.4051385 2.2271053 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -212.314590345 0.0000 0.2789987976e-01 0.1741509318e+00 0.2789987976e-01 -0.8331370684e-01 -0.5321558920e+00 -0.8331370684e-01 0.1109031420e+01 -0.6987833057e+00 -0.21301337365048e+03 0.2789987976e-01 0.1741509318e+00 0.2789987976e-01 -0.8331370684e-01 -0.5321558920e+00 -0.8331370684e-01 0.1568407276e+01 -0.6987833057e+00 -0.21301337365048e+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT1039.300S 2010-05-15T08:33:55.000 -15.54589 -11.24833 -11.24740 -11.21590 -11.21296 -1.20180 -1.02484 -0.96605 -0.84649 -0.80727 -0.65709 -0.62513 -0.61196 -0.57111 -0.55332 -0.53357 -0.51154 -0.48916 -0.48429 -0.47460 -0.36131 0.08613 0.09142 0.09377 0.09977 0.11402 0.12480 0.12775 0.13505 0.14986 0.15741 0.16318 0.16803 0.19547 0.20945 0.23065 0.23926 0.25271 0.29931 0.32749 0.34095 0.34832 0.37211 0.37260 0.39298 0.40048 0.41099 0.42540 0.43963 0.45478 0.46089 0.48107 0.49557 0.50643 0.52403 0.54923 0.82573 0.85004 0.88188 0.88316 0.89919 0.91464 0.94352 0.98344 0.99790 1.00598 1.03308 1.15969 1.18160 1.18800 1.19976 1.22435 1.23692 1.27048 1.29982 1.31465 1.33935 1.35219 1.36799 1.38749 1.40444 1.40769 1.44813 1.54124 1.65695 1.70840 1.74774 1.86064 1.88419 1.93224 2.00630 2.14119 2.21193 2.27703 2.29823 2.31638 2.34118 2.40369 2.41905 2.52563 2.57966 2.58027 2.65513 2.67500 2.69657 2.74612 2.79928 2.83503 3.00654 3.05891 3.14289 3.21706 4.48736 4.67651 4.68352 4.88056 4.92739 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N H C H H C H H C H H H C H H H -0.585104 0.382518 -0.168674 0.180177 0.161517 -0.235225 0.185170 0.187081 -0.672304 0.188870 0.178868 0.208794 -0.578971 0.192745 0.189272 0.185267 0.00000 64.016 -0.263 53.023 -0.479 -0.275 50.443 44.292 -0.769 44.558 -0.262 -0.569 45.735 -0.6296 0.0006 0.0008 0.0011 0.4165 1.2607 84.1493 131.0982 230.9010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 84.1493 131.0982 230.9010 260.5237 316.5515 364.2841 511.1947 767.2761 801.0501 840.7855 906.3053 951.9328 1073.3757 1097.5286 1119.1376 1166.0389 1213.9282 1260.4119 1320.3641 1361.9205 1408.4653 1424.7471 1453.1405 1461.6722 1514.0554 1533.5344 1539.3065 1541.8012 1546.8778 1553.6076 1569.5168 3026.1188 3087.1523 3091.0964 3092.4450 3115.6002 3141.9111 3169.1057 3173.7791 3188.9396 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12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 73.08915 141.17667 750.36893 810.35288 1.0 0.00222 -9.5E-4 -0.00222 1.0 -0.00171 9.4E-4 0.00171 1.0 asymmetric 1 0.61351 0.11543 0.10688 12.78357 2.40514 2.22711 401489.6 121.07 188.62 332.21 374.83 455.45 524.12 735.49 1103.94 1152.53 1209.70 1303.97 1369.62 1544.35 1579.10 1610.19 1677.67 1746.57 1813.45 1899.71 1959.50 2026.47 2049.89 2090.74 2103.02 2178.39 2206.41 2214.72 2218.31 2225.61 2235.29 2258.18 4353.90 4441.72 4447.39 4449.33 4482.65 4520.50 4559.63 4566.35 4588.17 4600.75 5056.59 0.152919 0.159670 0.160614 0.122886 -212.860454 -212.853704 -212.852759 -212.890488 100.194 23.189 79.406 0.000 0.000 0.000 0.889 2.981 38.784 0.889 2.981 25.954 98.417 17.228 14.668 1 0.601 1.960 3.792 2 0.612 1.922 2.930 3 0.653 1.794 1.872 4 0.669 1.745 1.658 5 0.703 1.642 1.328 6 0.738 1.546 1.104 7 0.866 1.225 0.631 0.299573e-56 -56.523497 -130.150161 0.652169e+14 13.814360 31.808740 0.116296e-68 -68.934434 -158.727400 1 0.244575e+01 0.388411 0.894350 2 0.155463e+01 0.191627 0.441237 3 0.852663e+00 -0.069223 -0.159391 4 0.745351e+00 -0.127639 -0.293900 5 0.595064e+00 -0.225436 -0.519086 6 0.501712e+00 -0.299545 -0.689729 7 0.318300e+00 -0.497164 -1.144762 0.253177e+02 1.403423 3.231502 1 0.299633e+01 0.476590 1.097389 2 0.213306e+01 0.329002 0.757555 3 0.148845e+01 0.172734 0.397735 4 0.139752e+01 0.145359 0.334702 5 0.127724e+01 0.106272 0.244701 6 0.120832e+01 0.082181 0.189230 7 0.109272e+01 0.038508 0.088668 0.100000e+01 0.000000 0.000000 0.245603e+08 7.390235 17.016644 0.104882e+06 5.020702 11.560594 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4867 0.9662 0.4349 1.1660 -34.3654 -37.1873 -32.7833 -1.5072 -0.0399 -0.8121 0.4133 -2.4086 1.9954 -1.5072 -0.0399 -0.8121 2.1399 2.0121 2.6925 0.7681 -1.8652 -1.3893 -0.2751 -1.7685 0.4137 -0.2090 -660.0627 -137.3585 -74.6730 -5.6158 0.0089 -4.5953 -2.2218 -0.7418 -1.8762 -131.1105 -123.1737 -35.4117 -1.3828 1.3474 -0.4405 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL056 CPYE 2010-05-15T00:00:00.000 1 NHEt2_C1_4 0 1 H1N1=1.02171721 C1N=1.46259167 H1AC=1.0971836 H1BC=1.10310344 C2N=1.46419243 H2AC=1.0971873 H2BC=1.09613029 C3C=1.5220283 H3AC=1.09512208 H3BC=1.09578958 H3CC=1.09307784 C4C=1.53079194 H4AC=1.09595304 H4BC=1.09360952 H4CC=1.09611201 C1NH=109.5126017 H1ACN=106.9311447 H1BCN=113.37986631 C2NH=109.61911536 H2ACN=107.03842109 H2BCN=106.95371336 C3CN=110.1287112 H3ACC=110.87407323 H3BCC=110.7168708 H3CCC=110.18057949 C4CN=116.39169624 H4ACC=110.38305352 H4BCC=111.8606379 H4CCC=110.63561173 C1NHX=116.5874187 H1ACNH=178.28112313 H1BCNH=60.65401792 H2ACNH=-185.96592796 H2BCNH=60.01831214 C3CNH=-62.32973268 H3ACCN=181.77238762 H3BCCN=62.21774485 H3CCCN=-57.46444368 C4CNH=-62.73013764 H4ACCN=-183.57346795 H4BCCN=-63.58693515 H4CCCN=57.03610306 Version=AM64L-G03RevD.02 State=1-A HF=-212.3145903 MP2=-213.0133737 RMSD=5.973e-10 RMSF=2.796e-06 ZeroPoint=0.1529193 Thermal=0.1596701 Dipole=-0.4348581,0.0232229,0.1572555 DipoleDeriv=-0.7356616,0.0623496,-0.0246532,0.0851678,-0.7872033,0.0125812,-0.0505762,0.0177767,-0.2520334,0.2982652,-0.0341244,0.0899434,-0.0013454,0.0938384,0.0132198,-0.0112139,0.003129,-0.00837,0.3284288,0.0793647,-0.0406738,0.1040728,0.4947344,0.0493723,-0.0209542,0.1631386,0.2353557,0.0340563,-0.0131325,-0.0036978,0.0102574,0.0095101,0.0541678,-0.0297268,0.0071855,-0.154706,-0.2340564,-0.0899259,0.0222912,-0.0205749,-0.0672366,-0.0145689,0.0609142,-0.0079487,0.0077894,0.44293,-0.1381344,-0.0296566,-0.1958312,0.5043164,-0.0542753,0.0369927,-0.1733901,0.2489337,0.0000727,0.0455056,0.0296475,0.0218388,0.0410778,-0.0328007,0.0302046,0.0437737,-0.1589567,-0.052326,-0.0627705,-0.0337873,-0.0532306,-0.1389366,-0.0297042,-0.0403972,-0.0835002,0.03894,0.0656962,0.0575854,-0.0161357,0.0610691,-0.0273098,0.0211665,-0.0000084,0.0212326,0.1098034,0.0279944,-0.0855728,-0.0427033,-0.028338,-0.1312882,-0.0427142,-0.0398676,-0.0747823,0.0440641,0.0498328,0.0266248,0.0161259,0.0124897,0.0493508,-0.0318545,-0.0202248,0.0413384,-0.1602138,-0.1007777,0.0389805,0.0413764,-0.0369076,0.0586963,0.0227305,0.0644295,0.0139332,0.0420704,-0.1562597,0.1032849,0.0313091,0.0592161,-0.013585,0.0096103,0.0301509,0.0219669,0.0910584,0.0179746,0.07237,-0.0067306,0.1042343,-0.1323587,0.0599557,-0.0271553,0.0778079,0.0500525,-0.0145429,-0.0648526,-0.0160553,-0.1142446,-0.0239841,-0.0634861,-0.0336124,-0.0690173,0.0201159,0.0283731,0.0024476,-0.0166001,-0.0078737,0.0703781,0.0265997,0.0510448,-0.0026438,-0.1539036 Polar=54.5881934,-3.8640508,62.3912348,0.6703568,-0.6819562,50.5027677 PG=C01 [X(C4H11N1)] NImag=0 1 H1N1 1 1. 2 90. 1 C1N 2 C1NH 3 C1NHX 0 4 H1AC 1 H1ACN 2 H1ACNH 0 4 H1BC 1 H1BCN 2 H1BCNH 0 1 C2N 2 C2NH 3 -C1NHX 0 7 H2AC 1 H2ACN 2 H2ACNH 0 7 H2BC 1 H2BCN 2 H2BCNH 0 4 C3C 1 C3CN 2 C3CNH 0 10 H3AC 4 H3ACC 1 H3ACCN 0 10 H3BC 4 H3BCC 1 H3BCCN 0 10 H3CC 4 H3CCC 1 H3CCCN 0 7 C4C 1 C4CN 2 C4CNH 0 14 H4AC 7 H4ACC 1 H4ACCN 0 14 H4BC 7 H4BCC 1 H4BCCN 0 14 H4CC 7 H4CCC 1 H4CCCN 0