CX1-15-34-1
FTS
RwB97XD
6-311G(d,p)
RZEPA
08-Nov-2012
0
#
wB97XD/6-311G(d,p)
cpcm
water
calcfc
ts
noeigentest
freq
grid=ultrafine
[No Title]
EM64L-G09RevC.01
1-A
-1064.6686437
5.510e-09
5.704e-06
-3.1341207 2.0496436 -0.2486836
-4.1513526,5.195677,-1.0443244,14.0261151,-0.1130394,7.2669175
X(C13H14N2O6)
CX1-15-34-1
Freq
RwB97XD
6-311G(d,p)
RZEPA
08-Nov-2012
0
#N
AllCheck
TCheck
Check
GenChk
RwB97XD/6-311G(d,p)
Freq
[No Title]
EM64L-G09RevC.01
1-A
-1064.6686437
1.859e-09
5.708e-06
0.2654183
0.2840729
-3.1341192 2.0496425 -0.248683
-0.9496369,0.4623975,0.4326029,0.2818839,-1.1993688,-0.6568952,-0.0509098,-0.5953013,-2.0399253,-1.0047927,-0.3167682,0.1151348,-0.2612709,-1.6863896,0.7109359,0.0409198,0.7863793,-1.0070311,-1.1335007,0.4249109,-0.2404827,0.3623711,-1.2593924,0.491853,-0.2009789,0.5059622,-0.7298836,-1.9826822,0.6122831,0.0132328,0.4570833,-0.779455,-0.1441191,-0.0998088,-0.1061067,-0.6547565,-1.2929934,0.2366315,-0.022483,-0.1633959,-1.2541882,0.4962199,-0.0256755,0.5932501,-0.7749731,-1.7714574,0.6723421,0.1718591,0.915244,-1.0803586,-0.3598496,0.6791348,-0.5604054,-0.7025152,0.0705283,0.065926,-0.5083354,0.4746562,-0.7984738,0.5198704,-0.6188282,0.3348849,-0.7421982,0.0523493,-0.0386709,-0.0802885,0.0323911,0.2260152,-0.1712355,-0.1004307,-0.0220315,0.3186492,-0.1110623,-0.0687182,-0.1529356,-0.1367338,0.0074478,-0.1348163,-0.1160218,-0.0963225,-0.0794079,2.1889316,-0.8725486,0.0937485,-0.5743553,0.6836625,0.4589685,0.6223893,0.4163873,2.3682757,2.0031874,-0.128524,0.1004976,-0.0586169,1.9983812,-1.0214006,0.1206108,-1.13448,1.1844593,1.8843918,-0.1271999,0.0401804,-0.020466,1.8685764,-0.8544903,0.0238208,-0.9291722,0.9452268,-0.5003882,-0.3128866,0.2071247,-0.3106621,-0.1945737,0.0927016,0.1797115,0.0889356,-0.1076958,-0.7336389,0.1506369,-0.1152438,0.0928629,-0.0257161,-0.0319563,-0.0447378,0.0079754,-0.0343502,2.2406522,-0.7185638,-0.0074444,-0.9692858,1.268093,0.5965994,-0.5116966,0.8457972,0.9899777,-0.1036141,0.0437876,-0.0294741,-0.1433244,0.0776703,-0.1296193,0.0988526,-0.1234591,-0.0089498,-0.1328931,-0.1264723,0.0809498,0.0668297,0.0792499,-0.1180354,-0.030395,-0.1272174,-0.0078006,0.1451896,-0.0656849,0.0458976,-0.0198356,-0.1148196,-0.0153788,0.0207553,-0.0171376,-0.1262519,0.0737428,0.1248061,-0.0856639,0.0675019,-0.0662128,-0.0533771,-0.0519584,-0.0514483,-0.1022428,0.2704616,-0.0771011,-0.09602,-0.2036798,1.5514748,-0.3077673,-0.047742,-0.1344226,0.2234724,-0.0722272,-0.0536139,-0.1421182,-0.059193,0.0418941,-0.0652123,-0.0959746,-0.0440299,-0.0007428,-0.0386226,-0.0291719,0.1440957,-0.0536555,-0.0682293,0.1294986,0.1023605,0.053674,-0.0843831,0.0601076,-0.0822399,-0.0015678,-0.0411132,-0.005537,0.0647831,-0.0149579,0.098569,0.021815,-0.020963,0.1048277,0.1229336,0.0872024,0.0532747,-0.0705129,0.0652844,-0.0841485,-0.0335503,0.1742874,0.0708605,0.0089646,0.0468362,0.3042661,-0.0547819,0.0268807,-0.0821276,0.2652355,0.1227181,0.011151,-0.0071979,0.0421776,0.0286009,0.0969182,-0.0307491,0.0955992,0.0990789,0.1212193,0.0422038,-0.0299809,0.0078186,0.0258263,0.0970404,-0.0056146,0.09703,0.0994594,-0.0827326,0.0450055,-0.034081,0.0462362,0.115456,0.0349173,-0.0329338,0.0354195,0.1411403,-0.0232496,-0.0818497,0.054468,-0.0840542,0.0747642,0.0616387,0.0539846,0.0635594,0.1212254,0.3749349,-0.0370832,-0.0474235,-0.0063365,0.3978206,0.0467952,-0.0329908,0.0196714,0.368028,0.516172,-0.48282,-0.2525891,-0.4089981,1.4281696,0.3467366,0.0036475,-0.0215648,0.3247114,-0.7028545,0.3155401,0.3670073,0.2418521,-1.1997591,-0.1694395,0.1813965,-0.0424883,-1.1781918,0.4031238,-0.0502243,-0.3957835,0.0086719,0.3995516,0.031382,-0.3390595,0.2475825,1.7008614,-0.6924506,0.0044793,0.2293003,0.1466287,-1.5215907,0.2125353,0.083738,-0.1087374,-1.1854722,0.6477624,0.2823518,0.0211158,0.1367294,0.6238694,-0.1305065,0.1479768,-0.0100758,0.4287057
292.6050726,-14.8497748,216.8204616,2.8749121,-34.0902199,185.27868
X(C13H14N2O6)
1