Gaussian 03 13-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF STO-3G FOpt #N hf/sto-3g FOpt=(CalcFC,z-matrix) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.0441,-.7911,-.2097;.0688,-.6671,-1.236;.8947,.2793,.3775;.8791,.1623,1.4621;.5309,1.2807,.1211;-1.3757,-.646,.2111;-1.419,-.7743,1.2937;-2.0234,-1.3919,-.2631;2.3415,.1624,-.1385;2.9686,.9199,.3221;2.3764,.2984,-1.2156;2.7471,-.8164,.0968;-1.9116,.747,-.1704;-2.9591,.8357,.1019;-1.3571,1.5255,.3456;-1.8143,.9079,-1.2393; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /globalscratch/cpye/Gau-4453.inp -scrdir=/globalscratch/cpye/ mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2_C1_4 #N hf/sto-3g FOpt=(CalcFC,z-matrix) Freq 1/10=4,18=40,38=1/1,3 2/14=103,17=6,18=5,29=3,40=1/2 3/6=3,11=9,16=1,25=1,30=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/6=3,11=9,16=1,25=1,30=1/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NHEt2_C1_4 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 52 100 Berny optimization. local minimum Step number 10 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00718 0.00886 0.01713 0.15515 0.15629 0.16260 0.16407 0.17868 0.20924 0.21354 0.23127 0.25604 0.29088 0.34403 0.34720 0.36796 0.39007 0.43569 0.43868 0.43991 0.44199 0.45440 0.45701 0.45778 0.46028 0.47176 0.47463 0.47974 0.48119 0.49508 0.49624 0.49835 0.49963 0.50335 0.51228 0.54738 0.55331 0.56574 0.58174 0.66033 2.24759 -3.30805315e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001619 0.000579 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.159027e-08 Optimization completed. -- Stationary point found. 1 11.4823749 2.5580146 2.3266848 -15.30852 -11.07035 -11.06799 -11.03522 -11.03411 -1.14401 -0.98125 -0.92540 -0.81146 -0.76953 -0.61381 -0.59559 -0.57554 -0.53600 -0.51247 -0.49487 -0.47624 -0.45715 -0.44287 -0.43107 -0.29609 0.56563 0.61239 0.63069 0.63601 0.67135 0.68846 0.70084 0.71757 0.74357 0.75778 0.76913 0.77748 0.78735 0.81138 0.82358 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 -0.323654 0.139905 -0.015736 0.059478 0.045839 -0.016035 0.061258 0.061275 -0.178988 0.059761 0.055698 0.067674 -0.189238 0.059044 0.060040 0.053679 0.00000 -0.4326 1.2077 -0.3569 1.3316 -31.4574 -34.5120 -30.6513 1.1364 0.0999 0.3087 0.7495 -2.3051 1.5556 1.1364 0.0999 0.3087 -1.4206 1.3688 -2.0577 -0.2003 -1.9118 0.5586 0.1153 -1.2759 -0.1127 -0.2179 -560.8657 -125.8999 -66.2000 2.4229 1.2016 2.4047 1.5077 -0.7220 0.2024 -112.5398 -106.1253 -32.2330 1.4885 1.0780 0.6357 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:-.0791,-.7093,.2246;-.0708,-.5812,1.2499;-.9625,.3403,-.3487;-.9264,.2508,-1.4353;-.6373,1.3537,-.0936;1.3274,-.62,-.2489;1.3205,-.6928,-1.3371;1.8506,-1.4987,.1327;-2.411,.1362,.1369;-3.0665,.878,-.3097;-2.4695,.2341,1.2171;-2.7645,-.8526,-.1372;2.1103,.6454,.1767;3.1448,.5609,-.1418;1.692,1.5414,-.2694;2.0956,.7603,1.2567; 12.5233668 2.3514656 2.1904902 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 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) 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 7 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 0.011195452 0.002853527 0.000221983 0.000173554 -0.000109518 -0.000406174 0.001309141 -0.004791319 0.006206221 -0.002596229 -0.000126039 0.000615647 0.003751560 -0.002334756 -0.005458855 -0.012114510 -0.005264298 0.004307714 0.001152569 0.002854838 0.000570192 0.006931107 -0.008950466 -0.002196747 0.003930366 0.000328793 -0.001652121 -0.000164414 0.000201403 -0.000074033 -0.000133775 0.000237830 -0.000106538 0.000270355 -0.000709157 0.000301178 -0.010519910 0.008374185 -0.005438679 -0.000906621 -0.000214655 0.001422105 -0.001766181 0.006880516 0.001276132 -0.000512464 0.000769116 0.000411975 0.012114510 0.004268794 7 -209.775233434 0.0000 PT130.199S 2010-05-13T22:08:17.000 1-A. -15.30814 -11.06927 -11.06868 -11.03717 -11.03491 -1.13976 -0.98164 -0.92561 -0.80943 -0.77140 -0.61238 -0.58678 -0.57626 -0.53423 -0.51568 -0.49588 -0.47866 -0.45967 -0.44354 -0.42604 -0.29620 0.56802 0.61056 0.62406 0.64470 0.67426 0.68115 0.71029 0.71471 0.74499 0.75612 0.77576 0.78042 0.79098 0.80027 0.81479 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 -0.324475 0.141051 -0.014868 0.058858 0.042753 -0.016665 0.060273 0.060528 -0.178186 0.059396 0.056111 0.068426 -0.189514 0.062278 0.058708 0.055325 0.00000 29.852 1.944 21.935 0.019 0.481 25.106 20.514 1.425 18.356 0.142 0.404 21.592 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4513 1.1547 0.3204 1.2805 -31.4041 -34.1583 -30.6728 -1.0475 0.0624 -0.2165 0.6743 -2.0799 1.4056 -1.0475 0.0624 -0.2165 1.1746 0.9487 2.2424 0.3255 -1.5465 -0.7264 -0.1378 -1.0832 -0.0063 -0.1647 -610.0380 -114.1899 -66.2885 -2.7648 0.4222 -1.8907 -1.3147 -0.5337 -0.3122 -119.6217 -114.1928 -31.1104 -1.0561 0.9670 -0.3255 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL226 CPYE 2010-05-13T00:00:00.000 1 NHEt2_C1_4 0 1 H1N1=1.03327951 C1N=1.48683121 H1AC=1.09084602 H1BC=1.09450815 C2N=1.48680959 H2AC=1.09068024 H2BC=1.09151568 C3C=1.54129946 H3AC=1.08597337 H3BC=1.08616197 H3CC=1.08528574 C4C=1.54771528 H4AC=1.08563841 H4BC=1.0848597 H4CC=1.08622761 C1NH=107.45462046 H1ACN=107.84830174 H1BCN=112.78058844 C2NH=107.51090064 H2ACN=107.92375777 H2BCN=107.08325799 C3CN=110.08388567 H3ACC=110.3184872 H3BCC=110.6121967 H3CCC=110.3161898 C4CN=116.10717383 H4ACC=109.73639615 H4BCC=111.53851205 H4CCC=110.67326729 C1NHX=118.81175076 H1ACNH=176.48087501 H1BCNH=58.11695529 H2ACNH=-176.56709455 H2BCNH=68.1384925 C3CNH=-64.0818174 H3ACCN=182.15882777 H3BCCN=62.29491687 H3CCCN=-57.63636957 C4CNH=-53.38993536 H4ACCN=-185.33746334 H4BCCN=-65.54110918 H4CCCN=55.28030937 Version=AM64L-G03RevD.02 State=1-A HF=-209.7752334 RMSD=3.232e-09 RMSF=3.415e-06 Thermal=0. Dipole=-0.469409,-0.0067375,0.182821 PG=C01 [X(C4H11N1)] 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 Gaussian 03 42 C1[X(C4H11N)] RHF STO-3G Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/STO-3G Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:;0,0,1.0333;-.6836,-1.2428,-.446;-.7433,-1.2192,-1.5349;-1.7063,-1.3241,-.0646;-.6833,1.2424,-.4474;-.7418,1.2198,-1.5362;-.0386,2.0794,-.1733;.1224,-2.4789,-.0011;-.3534,-3.3877,-.3576;.1824,-2.5267,1.0823;1.1314,-2.4339,-.3985;-2.0941,1.4924,.1381;-2.4559,2.4652,-.1799;-2.8029,.7426,-.1969;-2.0666,1.4783,1.2239; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/STO-3G Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/6=3,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1,46=1/3 99//99 NHEt2_C1_4 Z-Matrix taken from the checkpoint file: NHEt2_C1_4.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,7,H2AC,1,H2ACN,2,H2ACNH,0 H,7,H2BC,1,H2BCN,2,H2BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 H,10,H3CC,4,H3CCC,1,H3CCCN,0 C,7,C4C,1,C4CN,2,C4CNH,0 H,14,H4AC,7,H4ACC,1,H4ACCN,0 H,14,H4BC,7,H4BCC,1,H4BCCN,0 H,14,H4CC,7,H4CCC,1,H4CCCN,0 Variables: H1N1=1.03327951 C1N=1.48683121 H1AC=1.09084602 H1BC=1.09450815 C2N=1.48680959 H2AC=1.09068024 H2BC=1.09151568 C3C=1.54129946 H3AC=1.08597337 H3BC=1.08616197 H3CC=1.08528574 C4C=1.54771528 H4AC=1.08563841 H4BC=1.0848597 H4CC=1.08622761 C1NH=107.45462046 H1ACN=107.84830174 H1BCN=112.78058844 C2NH=107.51090064 H2ACN=107.92375777 H2BCN=107.08325799 C3CN=110.08388567 H3ACC=110.3184872 H3BCC=110.6121967 H3CCC=110.3161898 C4CN=116.10717383 H4ACC=109.73639615 H4BCC=111.53851205 H4CCC=110.67326729 C1NHX=118.81175076 H1ACNH=176.48087501 H1BCNH=58.11695529 H2ACNH=-176.56709455 H2BCNH=68.1384925 C3CNH=-64.0818174 H3ACCN=182.15882777 H3BCCN=62.29491687 H3CCCN=-57.63636957 C4CNH=-53.38993536 H4ACCN=-185.33746334 H4BCCN=-65.54110918 H4CCCN=55.28030937 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) 0.00489 0.00623 0.00721 0.00843 0.15427 0.15624 0.16001 0.16344 0.18983 0.19730 0.21419 0.22154 0.25681 0.27057 0.33710 0.34539 0.36798 0.38836 0.43674 0.43839 0.44180 0.44333 0.45287 0.45561 0.46211 0.46680 0.47226 0.47483 0.47955 0.48101 0.49624 0.49681 0.49845 0.49935 0.50634 0.51713 0.53963 0.54732 0.56437 0.57857 0.60375 1.31593 Angle between quadratic step and forces= 57.06 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001299 0.000514 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.819175e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.033280 0.000000 1.486831 2.049382 0.000000 2.096386 2.938455 1.090846 0.000000 2.160751 2.422822 1.094508 1.760707 0.000000 1.486810 2.050066 2.485171 2.691757 2.789253 0.000000 2.097214 2.939507 2.693784 2.438967 3.093133 1.090680 0.000000 2.086980 2.404445 3.395191 3.637455 3.791720 1.091516 1.758118 0.000000 2.481966 2.688903 1.541299 2.165427 2.163731 3.833625 4.096866 4.564447 0.000000 3.424790 3.679122 2.171949 2.498105 2.484789 4.642671 4.771685 5.479250 1.085973 0.000000 2.754819 2.533782 2.175789 3.068649 2.515692 4.158802 4.663433 4.779332 1.086162 1.761188 0.000000 2.713447 3.042045 2.171407 2.506282 3.065153 4.100095 4.260646 4.667944 1.085286 1.765193 1.761242 0.000000 2.575128 2.722771 3.132361 3.460630 2.850297 1.547715 2.169399 2.160232 4.550111 5.204839 4.714532 5.109503 0.000000 3.484426 3.685207 4.118426 4.282959 3.864550 2.169990 2.515673 2.447914 5.578961 6.221630 5.785649 6.076023 1.085638 0.000000 2.906299 3.149786 2.914685 3.143362 2.343398 2.192075 2.503925 3.070709 4.355948 4.804673 4.608356 5.060574 1.084860 1.757360 0.000000 2.820352 2.548084 3.479355 4.079077 3.105499 2.182281 3.072520 2.535065 4.685388 5.395782 4.595512 5.307089 1.086228 1.759652 1.761318 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:-.0791,-.7093,.2246;-.0708,-.5812,1.2499;-.9625,.3403,-.3487;-.9264,.2508,-1.4353;-.6373,1.3537,-.0936;1.3274,-.62,-.2489;1.3205,-.6928,-1.3371;1.8506,-1.4987,.1327;-2.411,.1362,.1369;-3.0665,.878,-.3097;-2.4695,.2341,1.2171;-2.7645,-.8526,-.1372;2.1103,.6454,.1767;3.1448,.5609,-.1418;1.692,1.5414,-.2694;2.0956,.7603,1.2567; 12.5233668 2.3514656 2.1904902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -209.775233434 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT23.700S 2010-05-13T22:09:04.000 -15.30814 -11.06927 -11.06868 -11.03717 -11.03491 -1.13976 -0.98164 -0.92561 -0.80943 -0.77140 -0.61238 -0.58678 -0.57626 -0.53423 -0.51568 -0.49588 -0.47866 -0.45967 -0.44354 -0.42604 -0.29620 0.56802 0.61056 0.62406 0.64470 0.67426 0.68115 0.71029 0.71471 0.74499 0.75612 0.77576 0.78042 0.79098 0.80027 0.81479 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 -0.324475 0.141051 -0.014868 0.058858 0.042753 -0.016665 0.060273 0.060528 -0.178186 0.059396 0.056111 0.068426 -0.189514 0.062278 0.058708 0.055325 0.00000 29.989 -1.738 22.401 -0.147 -0.597 25.098 20.230 -1.311 18.664 -0.018 -0.553 21.498 -1.8064 -0.0005 -0.0002 0.0004 0.1870 1.0520 82.5406 130.3607 229.7048 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 82.5406 130.3607 229.7048 244.6595 317.6833 392.4080 556.8861 897.0583 919.6132 958.7111 1068.6018 1101.0742 1227.4427 1249.8078 1277.9186 1320.8430 1388.1865 1449.5905 1520.6777 1552.5855 1632.9594 1665.5971 1734.9221 1737.1109 1791.1662 1808.1938 1825.4983 1828.5270 1836.1691 1842.4354 1848.3775 3568.6341 3570.4769 3573.7949 3598.2739 3695.5777 3713.1211 3750.0158 3751.2049 3758.7708 3761.3708 3973.9656 1.8499 1.8685 1.2568 1.1826 1.8892 2.6449 2.5081 1.2558 1.2978 1.3605 1.2972 1.8291 1.9660 1.5001 1.5977 1.7918 2.1278 1.7954 1.2013 1.1440 1.3234 1.4110 1.2976 1.3414 1.3126 1.1510 1.0629 1.0534 1.0583 1.0614 1.0966 1.0443 1.0391 1.0618 1.0673 1.1098 1.1118 1.1087 1.1088 1.1087 1.1095 1.0767 0.0074 0.0187 0.0391 0.0417 0.1123 0.2400 0.4583 0.5954 0.6466 0.7367 0.8727 1.3066 1.7452 1.3806 1.5373 1.8418 2.4159 2.2228 1.6367 1.6247 2.0792 2.3062 2.3012 2.3848 2.4811 2.2172 2.0869 2.0752 2.1023 2.1229 2.2074 7.8356 7.8051 7.9898 8.1419 8.9301 9.0317 9.1860 9.1929 9.2293 9.2485 10.0184 0.4470 1.4162 0.3698 0.4357 3.8165 2.7055 0.9899 40.6113 9.5298 5.6188 19.1790 1.6487 2.3158 2.1089 2.2414 12.7961 11.9183 3.8680 0.2153 3.5908 44.4139 3.8165 0.9759 0.5539 10.9113 1.5944 2.5409 1.3642 1.7121 0.6015 2.1118 1.4021 1.8922 9.0701 6.0885 5.8555 1.3823 1.6006 2.1134 1.7299 1.1596 4.6798 0.0557 0.1214 0.0156 0.0500 0.1809 1.6307 1.3261 4.1975 4.5253 4.7246 5.2661 4.6578 5.7608 3.0145 6.0198 7.1677 6.7198 3.9409 12.7946 10.2672 4.5520 1.2169 2.6909 4.3839 23.1640 10.6657 24.7896 13.7760 13.8372 8.8499 0.2308 28.6864 11.1135 67.7750 41.6696 30.4184 41.2738 26.6823 27.5259 19.9843 26.7186 34.4724 0.7436 0.7223 0.6759 0.7375 0.6888 0.3413 0.5229 0.3845 0.2974 0.1778 0.3259 0.7423 0.6653 0.6796 0.4608 0.5421 0.7341 0.5069 0.7496 0.7385 0.6745 0.7500 0.7213 0.7412 0.7471 0.7476 0.7423 0.7473 0.7485 0.7443 0.6441 0.1228 0.0624 0.0423 0.1560 0.7108 0.7481 0.7192 0.7260 0.7352 0.7500 0.2646 0.8529 0.8387 0.8066 0.8489 0.8157 0.5089 0.6867 0.5554 0.4584 0.3019 0.4916 0.8521 0.7990 0.8092 0.6309 0.7031 0.8467 0.6728 0.8569 0.8496 0.8056 0.8571 0.8381 0.8513 0.8552 0.8556 0.8521 0.8553 0.8561 0.8534 0.7835 0.2187 0.1175 0.0811 0.2699 0.8309 0.8559 0.8367 0.8412 0.8474 0.8571 0.4185 -0.01 0.01 0.06 0.02 -0.07 0.07 0.04 0.10 0.16 0.21 0.35 0.14 -0.04 0.06 0.44 -0.01 -0.04 0.03 -0.03 -0.15 0.04 -0.02 -0.01 0.11 -0.03 -0.07 -0.12 0.02 0.04 -0.01 -0.20 -0.37 -0.10 0.04 0.00 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823.89831 1.0 0.00179 -8.4E-4 -0.00178 0.99998 0.00682 8.5E-4 -0.00682 0.99998 asymmetric 1 0.60103 0.11285 0.10513 12.52337 2.35147 2.19049 467455.9 118.76 187.56 330.49 352.01 457.07 564.59 801.23 1290.67 1323.12 1379.37 1537.48 1584.20 1766.01 1798.19 1838.64 1900.40 1997.29 2085.63 2187.91 2233.82 2349.46 2396.42 2496.16 2499.31 2577.09 2601.58 2626.48 2630.84 2641.83 2650.85 2659.40 5134.46 5137.11 5141.89 5177.11 5317.11 5342.35 5395.43 5397.14 5408.03 5411.77 5717.64 0.178045 0.184526 0.185470 0.148032 -209.597189 -209.590707 -209.589763 -209.627201 115.792 20.958 78.795 0.000 0.000 0.000 0.889 2.981 38.784 0.889 2.981 26.013 114.015 14.997 13.998 1 0.600 1.961 3.830 2 0.612 1.923 2.941 3 0.652 1.796 1.881 4 0.660 1.772 1.769 5 0.704 1.640 1.322 6 0.760 1.486 0.991 7 0.912 1.125 0.530 0.812693e-68 -68.090074 -156.783189 0.637611e+14 13.804556 31.786164 0.306213e-80 -80.513977 -185.390282 1 0.249406e+01 0.396907 0.913912 2 0.156372e+01 0.194158 0.447065 3 0.857552e+00 -0.066740 -0.153673 4 0.799728e+00 -0.097058 -0.223483 5 0.592546e+00 -0.227278 -0.523326 6 0.456721e+00 -0.340349 -0.783682 7 0.279938e+00 -0.552939 -1.273188 0.240244e+02 1.380653 3.179071 1 0.304369e+01 0.483400 1.113069 2 0.214171e+01 0.330760 0.761604 3 0.149267e+01 0.173964 0.400567 4 0.144317e+01 0.159317 0.366840 5 0.127531e+01 0.105617 0.243192 6 0.117720e+01 0.070849 0.163135 7 0.107303e+01 0.030612 0.070488 0.100000e+01 0.000000 0.000000 0.245603e+08 7.390235 17.016644 0.108061e+06 5.033668 11.590450 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4513 1.1547 0.3204 1.2805 -31.4041 -34.1583 -30.6728 -1.0475 0.0624 -0.2165 0.6743 -2.0799 1.4056 -1.0475 0.0624 -0.2165 1.1746 0.9487 2.2424 0.3255 -1.5465 -0.7264 -0.1378 -1.0832 -0.0063 -0.1647 -610.0380 -114.1899 -66.2885 -2.7648 0.4222 -1.8907 -1.3147 -0.5337 -0.3122 -119.6217 -114.1928 -31.1104 -1.0561 0.9670 -0.3255 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL226 CPYE 2010-05-13T00:00:00.000 1 NHEt2_C1_4 0 1 H1N1=1.03327951 C1N=1.48683121 H1AC=1.09084602 H1BC=1.09450815 C2N=1.48680959 H2AC=1.09068024 H2BC=1.09151568 C3C=1.54129946 H3AC=1.08597337 H3BC=1.08616197 H3CC=1.08528574 C4C=1.54771528 H4AC=1.08563841 H4BC=1.0848597 H4CC=1.08622761 C1NH=107.45462046 H1ACN=107.84830174 H1BCN=112.78058844 C2NH=107.51090064 H2ACN=107.92375777 H2BCN=107.08325799 C3CN=110.08388567 H3ACC=110.3184872 H3BCC=110.6121967 H3CCC=110.3161898 C4CN=116.10717383 H4ACC=109.73639615 H4BCC=111.53851205 H4CCC=110.67326729 C1NHX=118.81175076 H1ACNH=176.48087501 H1BCNH=58.11695529 H2ACNH=-176.56709455 H2BCNH=68.1384925 C3CNH=-64.0818174 H3ACCN=182.15882777 H3BCCN=62.29491687 H3CCCN=-57.63636957 C4CNH=-53.38993536 H4ACCN=-185.33746334 H4BCCN=-65.54110918 H4CCCN=55.28030937 Version=AM64L-G03RevD.02 State=1-A HF=-209.7752334 RMSD=7.333e-10 RMSF=3.415e-06 ZeroPoint=0.1780445 Thermal=0.1845263 Dipole=-0.469409,-0.0067375,0.182821 DipoleDeriv=-0.5998368,0.0831971,0.0733113,0.0398313,-0.3701999,-0.0095974,0.0171677,0.0239564,-0.1222055,0.2455763,-0.0133147,0.0888695,0.0069078,0.0050726,0.004109,-0.0114172,-0.0009855,-0.0790961,0.2350183,-0.0093618,-0.0622889,-0.0026752,0.4300327,0.0609047,-0.0387277,0.1673557,0.1451406,0.0103862,-0.009123,-0.0225806,0.0096405,-0.0288942,0.024276,-0.0071818,-0.0012159,-0.045121,-0.0949904,-0.0344516,0.0086251,0.0307253,-0.1083638,-0.0288362,0.0329182,-0.0240942,-0.0163562,0.3517806,-0.1505847,-0.0973465,-0.1304026,0.3322553,-0.0573589,-0.0370454,-0.1707458,0.1409214,-0.0171042,0.0425172,0.0124228,0.0231822,0.0031507,-0.0111607,0.0104845,0.0042994,-0.0456925,-0.0502356,0.0177227,-0.0005368,-0.0046681,-0.0763554,-0.007145,0.0020243,-0.0033692,0.0291172,-0.0097542,-0.059031,0.0078389,-0.0292494,-0.0374043,-0.0130049,0.0193727,-0.0443421,-0.0038196,0.0098796,0.0113997,-0.0154672,-0.0097795,-0.0605866,-0.0144945,-0.0173558,0.0050458,0.0319813,0.0242826,0.0244206,-0.0044891,0.0175184,0.007833,0.0022997,-0.0071999,0.0058148,-0.0462021,-0.022441,0.0101701,0.0185948,0.0269964,0.0167113,0.0072018,0.010192,0.0197458,0.0334029,-0.0557808,0.046171,-0.0102806,0.0211546,-0.1372193,0.037113,-0.0052269,0.0413411,-0.0333853,-0.0009745,0.0686349,-0.0060915,0.0246001,-0.0179756,0.0189022,0.0147366,-0.0027342,0.0389553,-0.0213614,-0.0363624,0.0015493,-0.0269563,0.0029531,-0.0211295,0.0108321,-0.0216201,0.0211099,-0.0044448,0.0079959,0.0078694,0.0031747,0.0389904,0.0079207,0.0064265,0.0015482,-0.0487503 Polar=22.4904551,-1.4638627,30.0937538,0.9754373,0.0640268,24.9038821 PolarDeriv=2.6937744,-0.6185073,6.0045987,0.6767798,0.1243844,0.6958432,-0.609007,3.5155863,0.1080481,-0.1820374,1.1493316,-0.0378265,0.1701704,0.0183718,0.8143164,0.3091963,-0.0175348,-3.7624237,0.8508614,0.093927,-0.7121493,1.6855437,0.0026871,-0.1534332,0.0404388,0.1345812,0.0333807,-0.0517803,1.9945694,0.066758,0.4703286,-0.0858459,0.7412324,1.4286159,0.0860313,5.7586837,1.8448017,1.074362,-4.8039613,-1.0229139,-0.3823376,-0.0791078,0.786304,-1.8361331,-1.7405364,0.1668876,-1.6966781,-0.4055561,-1.3286891,0.2583269,-2.192264,0.3753761,0.0749214,2.9468827,-0.6447414,-0.216802,0.6063381,-1.9114496,0.0189183,-0.149507,-0.0640171,0.1432589,0.1477355,0.1090893,-2.1371982,-0.1112861,0.0727542,-0.021452,-0.0043794,-0.4514583,-0.2253968,-5.5078645,-5.0559173,-0.6511021,-0.0233687,0.7397636,-0.0114108,-0.0459519,-0.0734298,-2.2634322,-0.6813704,-0.0928832,0.9170591,0.05859,0.5717747,-0.0627099,0.4456159,-1.9461926,-0.2422074,0.6445944,1.8161627,-1.4743724,-3.7669392,-1.3397636,0.6871842,-0.0987284,-0.8140862,-2.5052163,2.3377152,0.1505464,-1.4128907,0.3309354,-1.7432185,0.4626044,-1.6723001,0.1319099,-0.3516942,2.9706992,-0.1635069,0.4357365,0.3784469,-2.0491049,0.1412159,0.1028385,0.0596048,0.4830348,0.0294182,0.056296,-2.075151,0.2146199,0.0800115,-0.0267401,-0.0175645,0.3138382,0.6166421,-5.6413822,3.0841945,2.4621912,0.915682,0.5768097,-0.1672324,-0.0114464,0.5140741,2.2973788,4.8586039,-0.052779,0.5975103,-0.0162148,0.3599397,-0.1317209,0.5730173,1.2682469,1.7955382,0.305037,-1.8017769,-0.292654,2.8432381,1.112953,-0.1138146,-0.2191458,-0.5634677,2.3205472,-0.0746612,-0.0605444,1.3405523,0.2488583,1.2499127,-0.1931666,1.7648791,-0.4106006,0.4989652,-2.4782046,-1.2770734,-2.0440578,-0.7187366,-0.8775868,0.0193854,-0.0333644,0.0929038,-1.2307731,-6.0045844,0.0606472,-1.0862592,-0.1255508,-0.3171304,0.0423017,-0.5603792,-0.6795106,-2.178075,-0.8308359,0.7996536,-0.3294003,-0.4418957,1.9038038,-0.1849338,0.1358465,0.080624,-0.1480294,-0.8601086,-0.1624235,2.1374348,-0.3099697,-0.0298897,-0.1242009,0.1614794,0.5321155,-0.9503305,5.1467399,5.3670564,-0.7121603,-0.137436,-1.0630257,0.1647711,0.1785404,-0.2081383,1.8895984,-0.4444996,0.0504131,-1.0604876,-0.0005518,-0.4920052,0.1028143,-0.4487035,2.0943109,-0.2658835,-0.9772596,-1.9274124,1.6435448,1.4589634,1.3842,-0.4403801,-0.1031208,1.0222215,1.3811563,-1.2127849,-0.0868146,1.0251416,-0.0264661,1.7288147,-0.2959818,1.0895486,0.0245209,-0.0243357,-2.5365998,-2.0018074,2.4616286,-1.2334015,-0.9018703,0.1273146,0.0320667,0.3952114,-1.9271293,5.4064446,0.0960478,-0.8120408,0.1073457,-0.3833106,0.0436135,-0.2779068,-0.9263947,2.046769,-0.6582639,-3.5478408,-1.7121787,-0.1013859,-0.9066095,0.1478825,-0.0202702,-0.4903181,-1.7252136,-2.4690975,0.0507095,-0.7806823,-0.1300507,-0.4223541,0.053397,-0.4010091,-1.423464,-1.2459477,-0.6686434,-0.0364282,-0.1201552,-0.2679929,1.9924708,-0.1336342,-0.2310593,-0.1689182,-0.5292149,0.5662967,-0.0513745,1.8997888,0.1363653,0.012891,-0.0396114,-0.0155822,-0.6405098,0.3825385,5.2888407 HyperPolar=-2.6206161,1.7216499,-11.0887656,5.4235689,-1.8836539,0.8243527,-7.4750313,1.5626659,-0.5135059,6.5691796 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 Gaussian 03 13-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 3-21G FOpt #N hf/3-21gFOpt=(CalcFC,z-matrix) 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:-.0791,-.7093,.2246;-.0708,-.5812,1.2499;-.9625,.3403,-.3487;-.9264,.2508,-1.4353;-.6373,1.3537,-.0936;1.3274,-.62,-.2489;1.3205,-.6928,-1.3371;1.8506,-1.4987,.1327;-2.411,.1362,.1369;-3.0665,.878,-.3097;-2.4695,.2341,1.2171;-2.7645,-.8526,-.1372;2.1103,.6454,.1767;3.1448,.5609,-.1418;1.692,1.5414,-.2694;2.0956,.7603,1.2567; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2_C1_4 #N hf/3-21g FOpt=(CalcFC,z-matrix) Freq geom=allcheck guess=read 1/10=4,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=5,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,7=6/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/10=4,18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99//99 2/29=3/2 3/5=5,11=9,16=1,25=1,30=1/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/18=40/3(-5) 2/29=3/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 52 100 Berny optimization. local minimum Step number 8 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00369 0.00619 0.00749 0.02309 0.12673 0.13191 0.13498 0.14086 0.15885 0.16305 0.17713 0.18329 0.20295 0.21076 0.24297 0.25454 0.26797 0.28948 0.33552 0.34111 0.34235 0.34279 0.34855 0.34976 0.35721 0.36058 0.37035 0.37112 0.39457 0.39664 0.40061 0.40074 0.40292 0.40555 0.41144 0.43045 0.43908 0.47337 0.48181 0.51240 0.53970 1.10403 -4.49285556e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000021 0.000475 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.779421e-08 Optimization completed. -- Stationary point found. 1 12.5233668 2.3514656 2.1904902 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:-.0728,-.6295,.2151;-.1305,-.7098,1.2156;-.9798,.3931,-.3197;-.9247,.3449,-1.4011;-.7107,1.4072,-.0253;1.3114,-.614,-.2718;1.2783,-.6416,-1.3547;1.7898,-1.5287,.0579;-2.4166,.0927,.1299;-3.114,.8039,-.2984;-2.497,.1492,1.2108;-2.6883,-.9073,-.1816;2.1537,.5962,.1881;3.1678,.5186,-.1892;1.7298,1.527,-.1698;2.1967,.6356,1.2718; 13.2330618 2.3228115 2.1806789 -15.45999 -11.18967 -11.18861 -11.15439 -11.15053 -1.19078 -1.02232 -0.96588 -0.84590 -0.80748 -0.64913 -0.61990 -0.61185 -0.56496 -0.55031 -0.52884 -0.50847 -0.48745 -0.47723 -0.46494 -0.35250 0.25584 0.29420 0.29714 0.31473 0.33760 0.34287 0.34811 0.35968 0.36967 0.37615 0.40472 0.43207 0.44417 0.45813 0.49905 0.88937 0.92335 0.94217 0.96929 0.99273 1.01211 1.03186 1.06060 1.08105 1.10008 1.18262 1.23251 1.26299 1.30613 1.35104 1.36404 1.37082 1.37888 1.38873 1.40423 1.44798 1.45863 1.48571 1.65927 1.80608 1.86947 1.91832 2.06165 2.32773 2.43578 3.04459 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 -0.679868 0.281298 -0.210245 0.210413 0.179767 -0.210735 0.211776 0.215434 -0.585729 0.193479 0.192607 0.220321 -0.618332 0.202171 0.203703 0.193941 0.00000 0.5519 1.2464 0.2797 1.3915 -33.4610 -37.0819 -32.5803 -1.4640 0.0328 -0.3479 0.9134 -2.7075 1.7941 -1.4640 0.0328 -0.3479 1.5910 1.6798 2.5762 0.7049 -2.2667 -1.3114 -0.1408 -1.2537 -0.1885 -0.1186 -654.4632 -127.3573 -71.5345 -4.0772 -0.3669 -3.1942 -1.7228 -0.6619 -0.5910 -128.8426 -122.9742 -34.2663 -1.3294 1.3064 -0.7416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 7 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 -0.017831612 -0.001375673 0.021005013 0.007308438 -0.000034138 -0.017776025 0.000885944 -0.002530769 -0.004023182 0.001148897 0.000394780 0.005287388 0.004204418 0.000474488 -0.001698200 0.006344038 0.006137907 -0.003964285 0.001123043 -0.000505185 0.005280004 -0.002804739 -0.004420534 -0.002141538 0.000074054 0.001359885 -0.001917620 0.000354470 0.000678415 0.000948135 -0.000196821 0.000073291 -0.000833479 -0.002357401 0.001656339 0.000736799 0.000912141 -0.002226347 -0.001452063 0.000028065 -0.000810960 0.000424342 0.000563103 0.000955124 0.000668526 0.000243962 0.000173376 -0.000543814 0.021005013 0.005374490 8 -211.137327857 0.0000 PT116.800S 2010-05-13T22:13:12.000 -15.44768 -11.18656 -11.18560 -11.14902 -11.14841 -1.19114 -1.02412 -0.96404 -0.84689 -0.81108 -0.65242 -0.62297 -0.61354 -0.56848 -0.54908 -0.52881 -0.50779 -0.48694 -0.48034 -0.46937 -0.33932 0.26204 0.29622 0.30027 0.31733 0.34085 0.34822 0.35115 0.36131 0.37381 0.37920 0.40521 0.43950 0.44775 0.46718 0.50949 0.88697 0.92569 0.94158 0.96682 0.99842 1.01080 1.03382 1.06230 1.08456 1.09593 1.17601 1.23598 1.27091 1.31426 1.35369 1.36648 1.37214 1.38270 1.39333 1.41729 1.45541 1.46644 1.48864 1.66524 1.82117 1.89949 1.92586 2.07058 2.33061 2.43212 3.01240 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 -0.727355 0.296707 -0.184895 0.209069 0.176311 -0.189357 0.210309 0.213225 -0.588618 0.193703 0.191448 0.219768 -0.611738 0.195788 0.202483 0.193151 0.00000 54.307 -1.828 41.884 -0.066 -0.470 44.212 39.188 -1.347 36.873 -0.139 -0.770 39.935 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3821 0.8142 0.3715 0.9731 -33.7725 -36.2660 -32.5264 -1.4470 -0.1544 -0.8125 0.4158 -2.0777 1.6619 -1.4470 -0.1544 -0.8125 0.8426 0.3114 2.7461 0.5007 -2.1038 -1.4010 -0.3032 -1.7475 0.3979 0.0569 -668.0384 -120.1823 -70.3958 -5.8021 -0.8623 -2.9124 -2.1705 -0.8324 -1.7349 -129.8179 -124.0343 -32.9457 -1.3265 1.0442 -0.6036 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL226 CPYE 2010-05-13T00:00:00.000 1 NHEt2_C1_4 0 1 H1N1=1.00537548 C1N=1.46783961 H1AC=1.08383013 H1BC=1.08969337 C2N=1.4673585 H2AC=1.08374266 H2BC=1.08367358 C3C=1.53522972 H3AC=1.08422859 H3BC=1.08535512 H3CC=1.08204124 C4C=1.54450905 H4AC=1.0848244 H4BC=1.08362695 H4CC=1.08531692 C1NH=112.50301997 H1ACN=107.52120638 H1BCN=113.41069736 C2NH=112.65680718 H2ACN=107.60709378 H2BCN=107.85094135 C3CN=109.58878679 H3ACC=110.97025722 H3BCC=110.53814705 H3CCC=109.3609136 C4CN=115.0818133 H4ACC=110.50237263 H4BCC=111.1841787 H4CCC=110.33093766 C1NHX=112.53841665 H1ACNH=185.45061814 H1BCNH=66.91344024 H2ACNH=-186.43216952 H2BCNH=58.19411014 C3CNH=-55.8064964 H3ACCN=183.15327104 H3BCCN=63.15190159 H3CCCN=-56.16076822 C4CNH=-64.04882827 H4ACCN=-181.61847786 H4BCCN=-61.460452 H4CCCN=58.72780055 Version=AM64L-G03RevD.02 State=1-A HF=-211.1373279 RMSD=3.070e-09 RMSF=9.451e-06 Thermal=0. Dipole=-0.3661358,0.0117589,0.1112495 PG=C01 [X(C4H11N1)] 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 Gaussian 03 42 C1[X(C4H11N)] 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 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:;0,0,1.0054;-.5198,-1.2525,-.5618;-.3937,-1.2049,-1.6372;-1.5803,-1.408,-.3652;-.519,1.2507,-.5652;-.3766,1.2093,-1.6388;.0928,2.0633,-.1915;.2837,-2.4376,-.0078;-.0458,-3.3707,-.4508;.1603,-2.5117,1.0679;1.334,-2.2905,-.2224;-2.0028,1.5444,-.2525;-2.3,2.4961,-.68;-2.6484,.7747,-.6587;-2.1601,1.5902,.8203; 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 NHEt2_C1_4 Z-Matrix taken from the checkpoint file: NHEt2_C1_4.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,7,H2AC,1,H2ACN,2,H2ACNH,0 H,7,H2BC,1,H2BCN,2,H2BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 H,10,H3CC,4,H3CCC,1,H3CCCN,0 C,7,C4C,1,C4CN,2,C4CNH,0 H,14,H4AC,7,H4ACC,1,H4ACCN,0 H,14,H4BC,7,H4BCC,1,H4BCCN,0 H,14,H4CC,7,H4CCC,1,H4CCCN,0 Variables: H1N1=1.00537548 C1N=1.46783961 H1AC=1.08383013 H1BC=1.08969337 C2N=1.4673585 H2AC=1.08374266 H2BC=1.08367358 C3C=1.53522972 H3AC=1.08422859 H3BC=1.08535512 H3CC=1.08204124 C4C=1.54450905 H4AC=1.0848244 H4BC=1.08362695 H4CC=1.08531692 C1NH=112.50301997 H1ACN=107.52120638 H1BCN=113.41069736 C2NH=112.65680718 H2ACN=107.60709378 H2BCN=107.85094135 C3CN=109.58878679 H3ACC=110.97025722 H3BCC=110.53814705 H3CCC=109.3609136 C4CN=115.0818133 H4ACC=110.50237263 H4BCC=111.1841787 H4CCC=110.33093766 C1NHX=112.53841665 H1ACNH=185.45061814 H1BCNH=66.91344024 H2ACNH=-186.43216952 H2BCNH=58.19411014 C3CNH=-55.8064964 H3ACCN=183.15327104 H3BCCN=63.15190159 H3CCCN=-56.16076822 C4CNH=-64.04882827 H4ACCN=-181.61847786 H4BCCN=-61.460452 H4CCCN=58.72780055 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) 0.00502 0.00558 0.00777 0.00878 0.12213 0.13429 0.13481 0.14141 0.15231 0.16071 0.18112 0.18521 0.20265 0.20623 0.24819 0.25967 0.27124 0.28630 0.34212 0.34405 0.34654 0.34812 0.35343 0.35906 0.36275 0.36734 0.38180 0.38313 0.39783 0.39878 0.40231 0.40288 0.40535 0.40722 0.42962 0.44505 0.47698 0.48402 0.49199 0.52766 0.54319 0.86791 Angle between quadratic step and forces= 72.75 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000021 0.002193 0.000841 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.124305e-07 0.000000 1.005375 0.000000 1.467840 2.072426 0.000000 2.070542 2.930860 1.083830 0.000000 2.147791 2.521543 1.089693 1.751307 0.000000 1.467359 2.073760 2.503203 2.682266 2.869610 0.000000 2.071158 2.931834 2.690856 2.414178 3.149712 1.083743 0.000000 2.074217 2.387099 3.392164 3.606580 3.857319 1.083674 1.744775 0.000000 2.454081 2.655002 1.535230 2.152545 2.159231 3.815590 4.049150 4.508673 0.000000 3.401069 3.672136 2.173454 2.493907 2.492880 4.647014 4.743102 5.441964 1.084229 0.000000 2.734026 2.517603 2.168890 3.054927 2.510321 4.157460 4.632510 4.745658 1.085355 1.757007 0.000000 2.659988 2.921220 2.151550 2.483008 3.048321 4.011428 4.144950 4.527361 1.082041 1.767163 1.758282 0.000000 2.541675 2.824658 3.180833 3.473456 2.984591 1.544509 2.162997 2.159746 4.598307 5.294142 4.782746 5.083481 0.000000 3.461656 3.789623 4.151551 4.271689 3.982341 2.176245 2.504950 2.480247 5.609734 6.289206 5.846949 6.027218 1.084824 0.000000 2.836907 3.222324 2.941082 3.155890 2.447672 2.183890 2.512071 3.064790 4.397706 4.899135 4.655162 5.044348 1.083627 1.756444 0.000000 2.804954 2.688692 3.561153 4.119696 3.275758 2.174452 3.061611 2.514666 4.783429 5.540484 4.719220 5.325042 1.085317 1.758255 1.758116 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:-.0728,-.6295,.2151;-.1305,-.7098,1.2156;-.9798,.3931,-.3197;-.9247,.3449,-1.4011;-.7107,1.4072,-.0253;1.3114,-.614,-.2718;1.2783,-.6416,-1.3547;1.7898,-1.5287,.0579;-2.4166,.0927,.1299;-3.114,.8039,-.2984;-2.497,.1492,1.2108;-2.6883,-.9073,-.1816;2.1537,.5962,.1881;3.1678,.5186,-.1892;1.7298,1.527,-.1698;2.1967,.6356,1.2718; 13.2330618 2.3228115 2.1806789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -211.137327857 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT34.400S 2010-05-13T22:15:19.000 -15.44768 -11.18656 -11.18560 -11.14902 -11.14841 -1.19114 -1.02412 -0.96404 -0.84689 -0.81108 -0.65242 -0.62297 -0.61354 -0.56848 -0.54908 -0.52881 -0.50779 -0.48694 -0.48034 -0.46937 -0.33932 0.26204 0.29622 0.30027 0.31733 0.34085 0.34822 0.35115 0.36131 0.37381 0.37920 0.40521 0.43950 0.44775 0.46718 0.50949 0.88697 0.92569 0.94158 0.96682 0.99842 1.01080 1.03382 1.06230 1.08456 1.09593 1.17601 1.23598 1.27091 1.31426 1.35369 1.36648 1.37214 1.38270 1.39333 1.41729 1.45541 1.46644 1.48864 1.66524 1.82117 1.89949 1.92586 2.07058 2.33061 2.43212 3.01240 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 -0.727355 0.296707 -0.184895 0.209069 0.176311 -0.189357 0.210309 0.213225 -0.588618 0.193703 0.191448 0.219768 -0.611738 0.195788 0.202483 0.193151 0.00000 53.301 -1.795 41.749 -0.369 -0.807 43.338 38.500 -1.534 36.484 -0.434 -1.230 38.875 -2.6293 -1.8550 0.0002 0.0004 0.0007 2.6605 80.3537 127.9602 222.9299 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 80.3537 127.9602 222.9299 268.5016 325.9074 370.9636 525.3445 683.9096 848.3285 897.5694 935.0655 967.8231 1054.0484 1155.6030 1183.3809 1231.6203 1269.0158 1334.2417 1428.9247 1468.4251 1511.3233 1535.0818 1565.5516 1566.9204 1635.9967 1656.7160 1666.1382 1668.8804 1673.7630 1676.2020 1696.9343 3137.2118 3192.4154 3196.4229 3208.2479 3221.8042 3234.8260 3251.1246 3252.8679 3266.9191 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12.00000 1.00783 1.00783 1.00783 73.08915 136.38123 776.96412 827.60519 1.0 0.00256 -9.2E-4 -0.00256 0.99999 -0.00292 9.1E-4 0.00292 1.0 asymmetric 1 0.63509 0.11148 0.10466 13.23306 2.32281 2.18068 419705.3 115.61 184.11 320.75 386.31 468.91 533.73 755.85 983.99 1220.55 1291.40 1345.35 1392.48 1516.54 1662.65 1702.62 1772.02 1825.83 1919.67 2055.90 2112.73 2174.45 2208.64 2252.48 2254.45 2353.83 2383.64 2397.20 2401.14 2408.17 2411.68 2441.51 4513.74 4593.17 4598.93 4615.95 4635.45 4654.19 4677.64 4680.15 4700.36 4720.15 5313.83 0.159857 0.166544 0.167489 0.129788 -210.977471 -210.970783 -210.969839 -211.007540 104.508 22.522 79.347 0.000 0.000 0.000 0.889 2.981 38.784 0.889 2.981 25.975 102.731 16.561 14.589 1 0.600 1.962 3.882 2 0.611 1.925 2.976 3 0.649 1.806 1.935 4 0.673 1.731 1.606 5 0.710 1.624 1.280 6 0.743 1.532 1.076 7 0.880 1.194 0.598 0.200340e-59 -59.698232 -137.460259 0.677428e+14 13.830863 31.846739 0.769481e-72 -72.113802 -166.048166 1 0.256282e+01 0.408719 0.941110 2 0.159400e+01 0.202489 0.466248 3 0.886195e+00 -0.052471 -0.120818 4 0.720327e+00 -0.142471 -0.328051 5 0.574747e+00 -0.240523 -0.553825 6 0.490450e+00 -0.309405 -0.712431 7 0.305745e+00 -0.514641 -1.185004 0.260191e+02 1.415293 3.258832 1 0.311114e+01 0.492920 1.134990 2 0.217058e+01 0.336576 0.774995 3 0.151752e+01 0.181134 0.417076 4 0.137685e+01 0.138887 0.319800 5 0.126180e+01 0.100989 0.232537 6 0.120039e+01 0.079321 0.182644 7 0.108607e+01 0.035858 0.082567 0.100000e+01 0.000000 0.000000 0.245603e+08 7.390235 17.016644 0.106007e+06 5.025336 11.571263 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3821 0.8142 0.3715 0.9731 -33.7725 -36.2660 -32.5264 -1.4470 -0.1544 -0.8125 0.4158 -2.0777 1.6619 -1.4470 -0.1544 -0.8125 0.8426 0.3114 2.7461 0.5007 -2.1038 -1.4010 -0.3032 -1.7475 0.3979 0.0569 -668.0384 -120.1823 -70.3958 -5.8021 -0.8623 -2.9124 -2.1705 -0.8324 -1.7349 -129.8179 -124.0343 -32.9457 -1.3265 1.0442 -0.6036 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL226 CPYE 2010-05-13T00:00:00.000 1 NHEt2_C1_4 0 1 H1N1=1.00537548 C1N=1.46783961 H1AC=1.08383013 H1BC=1.08969337 C2N=1.4673585 H2AC=1.08374266 H2BC=1.08367358 C3C=1.53522972 H3AC=1.08422859 H3BC=1.08535512 H3CC=1.08204124 C4C=1.54450905 H4AC=1.0848244 H4BC=1.08362695 H4CC=1.08531692 C1NH=112.50301997 H1ACN=107.52120638 H1BCN=113.41069736 C2NH=112.65680718 H2ACN=107.60709378 H2BCN=107.85094135 C3CN=109.58878679 H3ACC=110.97025722 H3BCC=110.53814705 H3CCC=109.3609136 C4CN=115.0818133 H4ACC=110.50237263 H4BCC=111.1841787 H4CCC=110.33093766 C1NHX=112.53841665 H1ACNH=185.45061814 H1BCNH=66.91344024 H2ACNH=-186.43216952 H2BCNH=58.19411014 C3CNH=-55.8064964 H3ACCN=183.15327104 H3BCCN=63.15190159 H3CCCN=-56.16076822 C4CNH=-64.04882827 H4ACCN=-181.61847786 H4BCCN=-61.460452 H4CCCN=58.72780055 Version=AM64L-G03RevD.02 State=1-A HF=-211.1373279 RMSD=2.371e-10 RMSF=9.451e-06 ZeroPoint=0.1598573 Thermal=0.1665444 Dipole=-0.3661358,0.0117589,0.1112495 DipoleDeriv=-0.838511,0.1084739,-0.0351408,0.0933672,-0.7948768,0.0081959,-0.0009772,0.0264418,-0.2281758,0.3410094,-0.0360838,0.1175159,0.0016011,0.0677643,0.0118467,-0.0261001,0.0029643,-0.0056665,0.4107175,0.0214052,-0.0682083,0.0695804,0.5158884,0.0770109,-0.0575888,0.2113703,0.2469307,0.0361487,-0.0157808,0.0150106,-0.0048141,0.0158666,0.0402172,0.0109756,0.0115944,-0.1689396,-0.2432143,-0.0564653,0.0150181,-0.0176137,-0.0876994,-0.0154887,0.041207,-0.0324954,0.0015837,0.4682363,-0.1150316,-0.0286363,-0.1001694,0.5390599,-0.0661125,0.0020173,-0.2005658,0.2637859,0.0081907,0.0418204,0.0280587,0.0276061,0.0419981,-0.0318035,0.0586797,0.0157468,-0.1607812,-0.0640432,-0.0616537,-0.0391547,-0.0844127,-0.1457047,-0.038308,-0.0560322,-0.0637871,0.0491251,0.0378503,0.0656185,-0.0245408,0.0613023,-0.0192751,0.0430907,-0.011092,0.0227481,0.1127687,0.0411804,-0.0629261,-0.0393451,-0.0263415,-0.1523724,-0.0598645,-0.033533,-0.0827248,0.029474,0.0542636,0.0134503,0.0386532,0.0094845,0.0571489,-0.0137791,0.0092488,0.0412255,-0.1728321,-0.1291251,0.0071817,0.0279299,-0.0373011,0.0762216,0.0114002,0.0358859,0.0152519,0.0596622,-0.1628509,0.0950822,0.0304648,0.0302571,-0.0162905,0.0108936,0.0334737,0.0349128,0.0743495,0.029626,0.084706,-0.0191662,0.0879999,-0.1336259,0.0782972,-0.027694,0.0851238,0.0352511,-0.0228777,-0.0888109,-0.0285102,-0.1113479,-0.0357604,-0.0624842,-0.0374221,-0.0672167,0.0319778,0.0333993,-0.000986,0.0100511,0.0008019,0.0716575,0.0068881,0.0589514,-0.0205895,-0.1685136 Polar=42.1239697,-2.9874217,52.7496525,0.8319337,-0.496355,43.5145177 PolarDeriv=2.077138,-0.7641198,5.8634789,1.0334303,0.0960159,1.0321877,-1.0309072,2.9005547,-0.3999681,-0.2755063,1.6244869,-0.0315947,0.2450383,-0.1415654,2.1372669,0.3282029,-0.0268363,-6.1995636,0.4536315,0.1380056,-0.6859174,1.5583158,-0.0256819,-0.2233098,0.0982584,-0.099772,0.0300623,-0.050098,1.4643317,0.0576461,0.164653,-0.1218199,1.1646605,1.4755825,0.1002811,7.789926,4.5360892,2.2168309,-5.3705122,-1.2549471,0.1345874,-1.4194744,2.8557036,-1.8298308,-0.2654993,0.1585301,-1.8393055,-0.4388634,-1.4419602,0.9471954,-3.6593482,-0.7731723,0.19394,5.9194461,-0.2109127,-0.4089103,1.0312672,-1.8290201,0.0284064,0.5009586,-0.169298,0.5661076,0.3976587,0.147259,-2.1757571,-0.1516062,-0.1311064,-0.0286908,-0.4326144,0.3207923,-0.1387337,-7.8388189,-7.7964971,-1.201709,-1.0065182,0.5122777,-0.1785697,-0.0300388,-1.0849393,-2.7557281,-1.5608787,-0.1210524,0.5778083,0.0889862,0.7372913,-0.3473709,0.8249456,-1.8979938,-0.4360019,-0.2532971,3.1770972,-3.1721558,-3.58303,-1.3932305,-0.0167968,-0.8503736,-2.5018544,-3.2946546,1.3149977,-0.2263868,-2.2550066,0.5022698,-1.6393,-0.515072,-3.5919886,-1.757961,-0.4868873,5.8239377,0.5679475,0.6233792,0.5318702,-2.1449321,0.1053715,0.5330951,0.0557158,1.1071363,-0.296189,0.021335,-2.0509796,0.2865672,-0.6715367,0.1672663,-0.3557188,1.6341431,0.7334099,-7.548989,3.6450575,3.171329,1.8532212,1.081695,0.1937006,0.3560755,1.7242588,3.2239401,6.5091968,0.3348234,1.3476495,0.1232758,1.1475168,0.2502915,1.4675975,1.6756461,1.9450627,0.7037907,-4.5703059,-1.0807074,4.6012143,1.3886538,-0.1590833,1.2986334,-2.2241565,3.4478424,1.0100202,-0.0923314,2.9344878,0.3623409,2.1213053,-0.3130804,3.7718736,0.6317256,1.1387246,-5.078373,-0.6186809,-2.2925836,-1.4320895,-1.2155261,-0.0764215,-0.4660458,0.0250361,-1.0723898,-8.9315149,-0.0175671,-2.0721835,-0.4810411,-0.6192413,0.0131468,-1.7635952,-0.7137218,-2.7955023,-1.2616487,0.3404385,-0.1640387,-0.9256756,2.1388536,-0.0544479,-0.3792044,0.3807593,-0.696203,-1.1434384,-0.1132861,2.2622213,-0.552375,0.1143387,-0.1258881,0.5123976,-0.0364807,-1.6094838,7.9285477,8.4621054,-0.4824201,0.0721496,-0.8213752,0.0783826,0.2111108,0.3903867,1.8158699,0.1707088,0.0350195,-0.9927711,0.0906017,-0.7653149,0.1054024,-0.9339685,2.2094354,-0.1393028,-0.0987395,-3.9496251,2.8628439,1.8628669,1.5391006,-0.187147,0.7280692,2.2127644,2.7867747,-2.5021505,0.0963961,2.8804266,-0.4238158,1.7846766,0.1063394,3.4754905,1.9369898,-0.7140455,-4.9732974,-1.8313281,3.0382276,-1.9325292,-1.4418044,0.4236518,-0.2303414,0.915131,-2.8995247,8.0892718,0.3870158,-2.1545425,0.637865,-0.7488237,0.4798362,-1.6167558,-1.332944,2.7881042,-1.3781446,-3.6959145,-2.3844117,-0.5389992,-1.5134971,-0.0997649,-0.4694517,-1.452104,-2.00701,-3.5424863,-0.1436918,-1.4794441,-0.3492533,-1.0726364,-0.1319673,-1.0666328,-1.8609937,-1.4076234,-1.0494834,-0.5862405,-0.0995599,-0.3407972,2.3620059,-0.2622033,-0.5918903,-0.1947546,-1.1931127,1.120209,-0.1404589,1.9285778,0.2789968,0.7750996,-0.3440233,0.0663902,-1.8392505,0.8548946,7.5147071 HyperPolar=-7.5115315,7.9600789,-36.4424183,8.7362507,-7.602916,3.1009878,-34.9764512,-0.0862519,-0.2481657,23.0635621 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 Gaussian 03 13-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 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:-.0728,-.6295,.2151;-.1305,-.7098,1.2156;-.9798,.3931,-.3197;-.9247,.3449,-1.4011;-.7107,1.4072,-.0253;1.3114,-.614,-.2718;1.2783,-.6416,-1.3547;1.7898,-1.5287,.0579;-2.4166,.0927,.1299;-3.114,.8039,-.2984;-2.497,.1492,1.2108;-2.6883,-.9073,-.1816;2.1537,.5962,.1881;3.1678,.5186,-.1892;1.7298,1.527,-.1698;2.1967,.6356,1.2718; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2_C1_4 #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 52 100 Berny optimization. local minimum Step number 6 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00442 0.00632 0.00802 0.00851 0.12219 0.12946 0.13044 0.13404 0.15610 0.16980 0.18719 0.19221 0.20597 0.21741 0.25546 0.26624 0.27019 0.29177 0.34130 0.34197 0.34372 0.34528 0.35521 0.35719 0.36586 0.36887 0.38509 0.38705 0.39134 0.39194 0.39226 0.39440 0.39753 0.39795 0.41594 0.42697 0.45674 0.46405 0.49537 0.51543 0.52552 0.88225 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000187 0.000060 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.575988e-10 Optimization completed. -- Stationary point found. 1 13.2330618 2.3228115 2.1806789 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:-.0764,-.6559,.2083;-.1042,-.6561,1.2101;-.9602,.3694,-.3131;-.9015,.3354,-1.3972;-.6719,1.3805,-.0176;1.2996,-.6122,-.2511;1.2886,-.682,-1.3349;1.79,-1.5118,.1079;-2.3962,.1095,.1239;-3.0672,.8584,-.2857;-2.4865,.1437,1.2066;-2.7221,-.8695,-.2082;2.1224,.6077,.1746;3.1477,.5141,-.172;1.7214,1.5308,-.2304;2.1465,.7008,1.2576; 13.2326382 2.3730552 2.2172232 -15.53204 -11.24276 -11.24209 -11.20715 -11.20708 -1.18988 -1.02058 -0.96166 -0.84547 -0.81060 -0.65159 -0.62146 -0.61159 -0.56908 -0.54997 -0.52912 -0.50999 -0.48990 -0.48576 -0.47419 -0.34788 0.22944 0.26007 0.26930 0.28812 0.31337 0.32096 0.32375 0.33124 0.34533 0.35033 0.37263 0.41522 0.42067 0.42907 0.46803 0.70393 0.73324 0.74760 0.76271 0.77338 0.80101 0.81263 0.89370 0.92113 0.93534 0.96152 1.05539 1.08163 1.14062 1.15770 1.16454 1.17957 1.18759 1.19376 1.20248 1.22570 1.23351 1.25539 1.26369 1.28023 1.29973 1.36624 1.49756 1.59580 1.69726 1.72525 1.82635 1.88696 1.92772 1.98584 2.11900 2.17771 2.25252 2.27782 2.29234 2.30891 2.36822 2.40514 2.51626 2.53118 2.58948 2.65226 2.65597 2.68520 2.72869 2.77723 2.83996 2.95191 2.99438 3.12280 3.18218 4.32611 4.62813 4.63821 4.83945 4.88428 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 -0.721176 0.332904 -0.103347 0.158118 0.135154 -0.109702 0.160582 0.164778 -0.481623 0.158027 0.150674 0.176326 -0.488874 0.155915 0.161056 0.151188 0.00000 0.3357 0.7192 0.3756 0.8780 -33.9305 -36.0740 -32.3161 -1.4153 -0.1026 -0.8128 0.1764 -1.9671 1.7908 -1.4153 -0.1026 -0.8128 1.1530 0.6525 2.7593 0.4153 -1.9601 -1.4942 -0.3239 -1.7535 0.4852 -0.1097 -670.2642 -123.6025 -72.9991 -6.4892 -0.1772 -3.2488 -2.0261 -0.6971 -1.9063 -130.5760 -124.1235 -33.5432 -1.4557 0.9969 -0.6131 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 7 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 0.000187667 0.000671335 -0.011082815 -0.004707418 0.000196373 -0.005268393 0.008582318 0.006229088 0.012001747 -0.000536827 0.000568975 -0.000973122 -0.001072489 0.000000103 -0.000370166 -0.007652074 -0.012593160 0.010695282 0.000986790 0.000166995 -0.000795990 0.001048355 0.000247704 0.000098782 -0.004915893 0.007714999 -0.003486376 -0.000037026 -0.000940695 0.000007062 0.000348717 -0.000894420 0.000825629 0.001414592 -0.001411867 0.000229863 0.009503663 -0.001050794 -0.002336270 -0.001056125 0.000876869 -0.000179720 -0.001179255 -0.000005924 -0.000045802 -0.000914995 0.000224419 0.000680290 0.012593160 0.004497388 10 -212.311733509 0.0000 PT145.400S 2010-05-13T22:19:41.000 -15.53317 -11.24097 -11.24026 -11.20840 -11.20681 -1.20275 -1.02439 -0.96507 -0.84744 -0.80995 -0.65646 -0.62522 -0.61316 -0.56895 -0.55334 -0.53238 -0.51110 -0.48915 -0.48363 -0.47408 -0.35421 0.22767 0.26031 0.26932 0.28800 0.31475 0.31789 0.32324 0.33254 0.34427 0.34977 0.37046 0.41919 0.42631 0.43374 0.47512 0.70455 0.73111 0.74749 0.76576 0.77453 0.80392 0.81183 0.90875 0.92792 0.94451 0.96760 1.05208 1.08227 1.13993 1.15352 1.16094 1.17632 1.18534 1.18997 1.20078 1.22602 1.23211 1.25420 1.26471 1.27929 1.30283 1.36251 1.50701 1.60312 1.69879 1.72525 1.83064 1.87445 1.92656 1.99065 2.12848 2.18277 2.26114 2.28344 2.29612 2.31327 2.39637 2.41191 2.51728 2.54217 2.57780 2.65225 2.66265 2.69167 2.73511 2.78973 2.83578 2.97542 3.01024 3.14011 3.19841 4.34320 4.63035 4.63832 4.83415 4.89026 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 -0.696581 0.328619 -0.112387 0.157366 0.133316 -0.116955 0.160161 0.164987 -0.478782 0.157323 0.149867 0.175332 -0.493328 0.158664 0.161974 0.150426 0.00000 56.000 -1.714 44.536 -0.310 -0.735 45.535 41.147 -1.443 39.879 -0.293 -1.022 41.962 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4042 0.8505 0.3943 1.0209 -33.8805 -36.3518 -32.3837 -1.3567 -0.0305 -0.6374 0.3248 -2.1464 1.8216 -1.3567 -0.0305 -0.6374 1.4219 1.0876 2.7595 0.4979 -1.9343 -1.3461 -0.2275 -1.5790 0.2302 -0.1726 -656.3326 -125.5285 -72.3294 -5.3558 -0.2176 -3.2842 -1.8299 -0.6310 -1.4776 -128.6262 -122.1744 -33.6286 -1.2908 1.1624 -0.5450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL226 CPYE 2010-05-13T00:00:00.000 1 NHEt2_C1_4 0 1 H1N1=1.00221872 C1N=1.45059182 H1AC=1.08621656 H1BC=1.09209572 C2N=1.45122151 H2AC=1.0860986 H2BC=1.08573433 C3C=1.52335081 H3AC=1.08576989 H3BC=1.08705123 H3CC=1.08396549 C4C=1.53178559 H4AC=1.08635357 H4BC=1.08493064 H4CC=1.08725972 C1NH=110.02897485 H1ACN=107.67814982 H1BCN=113.3423292 C2NH=110.04729574 H2ACN=107.71821092 H2BCN=107.38076975 C3CN=110.52926898 H3ACC=110.89879796 H3BCC=111.01776729 H3CCC=110.46105944 C4CN=116.44381836 H4ACC=110.47253376 H4BCC=112.04227301 H4CCC=110.91312769 C1NHX=115.30754862 H1ACNH=180.06085011 H1BCNH=62.47691225 H2ACNH=-183.80620819 H2BCNH=62.02986153 C3CNH=-60.51087466 H3ACCN=181.5519475 H3BCCN=61.95670598 H3CCCN=-57.79042883 C4CNH=-60.40753369 H4ACCN=-183.24017221 H4BCCN=-63.23288209 H4CCCN=57.3910768 Version=AM64L-G03RevD.02 State=1-A HF=-212.3117335 RMSD=2.932e-09 RMSF=9.427e-07 Thermal=0. Dipole=-0.3719831,0.016452,0.1505891 PG=C01 [X(C4H11N1)] 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 Gaussian 03 42 C1[X(C4H11N)] 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 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:;0,0,1.0022;-.5826,-1.2321,-.4968;-.5626,-1.1923,-1.5821;-1.6281,-1.3629,-.2097;-.5828,1.2325,-.4975;-.5022,1.2226,-1.5805;.0431,2.0497,-.1521;.2226,-2.4341,-.02;-.1924,-3.3581,-.4109;.2151,-2.5029,1.0648;1.2541,-2.3513,-.3427;-2.0341,1.5118,-.095;-2.3527,2.4804,-.47;-2.7166,.7661,-.489;-2.1413,1.5243,.9868; 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 NHEt2_C1_4 Z-Matrix taken from the checkpoint file: NHEt2_C1_4.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,7,H2AC,1,H2ACN,2,H2ACNH,0 H,7,H2BC,1,H2BCN,2,H2BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 H,10,H3CC,4,H3CCC,1,H3CCCN,0 C,7,C4C,1,C4CN,2,C4CNH,0 H,14,H4AC,7,H4ACC,1,H4ACCN,0 H,14,H4BC,7,H4BCC,1,H4BCCN,0 H,14,H4CC,7,H4CCC,1,H4CCCN,0 Variables: H1N1=1.00221872 C1N=1.45059182 H1AC=1.08621656 H1BC=1.09209572 C2N=1.45122151 H2AC=1.0860986 H2BC=1.08573433 C3C=1.52335081 H3AC=1.08576989 H3BC=1.08705123 H3CC=1.08396549 C4C=1.53178559 H4AC=1.08635357 H4BC=1.08493064 H4CC=1.08725972 C1NH=110.02897485 H1ACN=107.67814982 H1BCN=113.3423292 C2NH=110.04729574 H2ACN=107.71821092 H2BCN=107.38076975 C3CN=110.52926898 H3ACC=110.89879796 H3BCC=111.01776729 H3CCC=110.46105944 C4CN=116.44381836 H4ACC=110.47253376 H4BCC=112.04227301 H4CCC=110.91312769 C1NHX=115.30754862 H1ACNH=180.06085011 H1BCNH=62.47691225 H2ACNH=-183.80620819 H2BCNH=62.02986153 C3CNH=-60.51087466 H3ACCN=181.5519475 H3BCCN=61.95670598 H3CCCN=-57.79042883 C4CNH=-60.40753369 H4ACCN=-183.24017221 H4BCCN=-63.23288209 H4CCCN=57.3910768 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) 0.00525 0.00630 0.00827 0.00902 0.12339 0.12979 0.13034 0.13435 0.16341 0.17681 0.19212 0.19675 0.21216 0.23086 0.26545 0.27562 0.28650 0.30333 0.34029 0.34247 0.34340 0.34474 0.35364 0.36010 0.36284 0.37030 0.38453 0.38509 0.38997 0.39014 0.39064 0.39409 0.39652 0.39895 0.42739 0.43451 0.45909 0.46764 0.50360 0.52720 0.53995 0.99592 Angle between quadratic step and forces= 75.92 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000185 0.000059 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.918262e-10 Optimization completed. -- Stationary point found. 1 0.000000 1.002219 0.000000 1.450592 2.025958 0.000000 2.059379 2.901164 1.086217 0.000000 2.133606 2.444795 1.092096 1.745885 0.000000 1.451222 2.026731 2.464512 2.656325 2.812745 0.000000 2.060346 2.901300 2.684460 2.415623 3.135603 1.086099 0.000000 2.055776 2.352782 3.358591 3.594696 3.800275 1.085734 1.738291 0.000000 2.444315 2.649379 1.523351 2.144499 2.146769 3.784188 4.041281 4.489299 0.000000 3.388591 3.648375 2.163221 2.489878 2.466213 4.607903 4.737788 5.419070 1.085770 0.000000 2.728501 2.512917 2.165669 3.054333 2.514220 4.126783 4.625145 4.715587 1.087051 1.753632 0.000000 2.686802 2.985007 2.156396 2.485948 3.049909 4.030070 4.170088 4.568550 1.083965 1.763776 1.756087 0.000000 2.536192 2.761744 3.130058 3.418908 2.905550 1.531786 2.153411 2.146443 4.546288 5.216077 4.745770 5.079142 0.000000 3.450828 3.722204 4.112913 4.234317 3.919661 2.165772 2.497910 2.454809 5.566556 6.225553 5.812250 6.030780 1.086354 0.000000 2.864612 3.192261 2.923493 3.109693 2.407416 2.184220 2.510729 3.062169 4.370395 4.835950 4.657854 5.050401 1.084931 1.752575 0.000000 2.807601 2.628500 3.496906 4.058531 3.167183 2.171974 3.060933 2.518918 4.719186 5.439601 4.666589 5.321379 1.087260 1.755345 1.756053 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:-.0764,-.6559,.2083;-.1042,-.6561,1.2101;-.9602,.3694,-.3131;-.9015,.3354,-1.3972;-.6719,1.3805,-.0176;1.2996,-.6122,-.2511;1.2886,-.682,-1.3349;1.79,-1.5118,.1079;-2.3962,.1095,.1239;-3.0672,.8584,-.2857;-2.4865,.1437,1.2066;-2.7221,-.8695,-.2082;2.1224,.6077,.1746;3.1477,.5141,-.172;1.7214,1.5308,-.2304;2.1465,.7008,1.2576; 13.2326382 2.3730552 2.2172232 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -212.311733509 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT77.200S 2010-05-13T22:21:17.000 -15.53317 -11.24097 -11.24026 -11.20840 -11.20681 -1.20275 -1.02439 -0.96507 -0.84744 -0.80995 -0.65646 -0.62522 -0.61316 -0.56895 -0.55334 -0.53238 -0.51110 -0.48915 -0.48363 -0.47408 -0.35421 0.22767 0.26031 0.26932 0.28800 0.31475 0.31789 0.32324 0.33254 0.34427 0.34977 0.37046 0.41919 0.42631 0.43374 0.47512 0.70455 0.73111 0.74749 0.76576 0.77453 0.80392 0.81183 0.90875 0.92792 0.94451 0.96760 1.05208 1.08227 1.13993 1.15352 1.16094 1.17632 1.18534 1.18997 1.20078 1.22602 1.23211 1.25420 1.26471 1.27929 1.30283 1.36251 1.50701 1.60312 1.69879 1.72525 1.83064 1.87445 1.92656 1.99065 2.12848 2.18277 2.26114 2.28344 2.29612 2.31327 2.39637 2.41191 2.51728 2.54217 2.57780 2.65225 2.66265 2.69167 2.73511 2.78973 2.83578 2.97542 3.01024 3.14011 3.19841 4.34320 4.63035 4.63832 4.83415 4.89026 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 -0.696581 0.328619 -0.112387 0.157366 0.133316 -0.116955 0.160161 0.164987 -0.478782 0.157323 0.149867 0.175332 -0.493328 0.158664 0.161974 0.150426 0.00000 55.233 -1.627 44.409 -0.224 -0.550 45.535 40.776 -1.315 39.821 -0.217 -0.802 42.099 -0.5398 -0.4780 -0.0009 -0.0008 -0.0005 0.9016 81.9266 134.2189 234.4227 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 81.9266 134.2189 234.4227 273.4890 330.8814 380.5228 534.6812 805.4015 846.0183 883.2008 949.9105 994.1172 1111.8073 1161.3771 1184.9655 1241.4824 1290.0572 1341.6331 1414.4166 1462.0087 1515.7954 1536.4682 1562.1831 1571.3382 1629.7767 1634.3467 1637.9327 1642.4717 1651.5874 1665.5109 1676.2765 3140.2667 3195.0021 3199.5599 3209.0687 3221.6012 3237.2782 3255.5261 3257.7992 3272.5327 3283.6925 3743.8725 1.8930 2.0636 1.3415 1.1140 1.6699 2.5108 2.4394 1.2555 1.2979 1.2025 1.4597 2.0045 2.8838 1.4851 1.6939 1.8377 2.5760 1.8686 1.1846 1.1513 1.2689 1.2776 1.2881 1.3322 1.0620 1.0605 1.0493 1.0425 1.0808 1.2193 1.1223 1.0729 1.0391 1.0399 1.0632 1.0886 1.1030 1.1023 1.1002 1.1029 1.1030 1.0747 0.0075 0.0219 0.0434 0.0491 0.1077 0.2142 0.4109 0.4798 0.5473 0.5527 0.7760 1.1672 2.1003 1.1802 1.4014 1.6688 2.5259 1.9817 1.3963 1.4498 1.7177 1.7770 1.8520 1.9381 1.6620 1.6690 1.6586 1.6570 1.7369 1.9928 1.8580 6.2334 6.2499 6.2721 6.4508 6.6568 6.8106 6.8831 6.8797 6.9589 7.0071 8.8750 0.4724 1.1891 0.7030 0.2585 4.7881 3.3053 0.8436 94.5846 15.2118 3.0399 11.8279 0.7517 8.8368 3.2873 6.4861 28.4472 45.0493 3.8012 0.4397 7.0436 20.2192 1.8987 9.7254 9.8379 5.8149 3.1736 4.3422 4.1759 1.8454 18.3498 14.4286 74.5611 38.9340 38.0873 23.8279 30.3461 13.0164 43.6681 105.8422 80.1000 50.8541 0.3488 0.0777 0.1304 0.0552 0.0513 0.1568 1.8326 1.4825 3.4237 4.4261 2.1985 7.5938 5.5713 7.5034 3.3903 5.3417 4.8567 3.5891 1.0268 10.1679 6.9530 2.4551 1.3142 1.8507 2.9612 48.2698 6.4486 18.4055 19.7891 1.3360 1.1382 2.5296 59.5374 72.7376 106.4143 131.6864 84.3454 153.1037 62.0818 62.6680 21.2201 60.1152 58.6945 0.7312 0.5967 0.5380 0.7332 0.4883 0.2346 0.3712 0.3692 0.3285 0.1523 0.2825 0.7452 0.4964 0.7268 0.4123 0.3220 0.7480 0.4146 0.7462 0.7464 0.5972 0.4352 0.6890 0.5190 0.7478 0.7448 0.7453 0.7458 0.6639 0.6900 0.7384 0.3879 0.0632 0.0163 0.0827 0.4116 0.6922 0.7060 0.3925 0.7498 0.7252 0.2733 0.8448 0.7474 0.6996 0.8461 0.6562 0.3800 0.5414 0.5393 0.4945 0.2643 0.4406 0.8540 0.6634 0.8418 0.5838 0.4872 0.8558 0.5862 0.8547 0.8548 0.7478 0.6064 0.8158 0.6833 0.8557 0.8537 0.8541 0.8544 0.7980 0.8165 0.8495 0.5590 0.1189 0.0320 0.1528 0.5832 0.8181 0.8277 0.5638 0.8570 0.8407 0.4293 0.00 0.01 0.07 0.02 -0.06 0.07 0.04 0.09 0.16 0.21 0.34 0.16 -0.04 0.04 0.43 -0.02 -0.04 0.03 -0.05 -0.14 0.04 -0.02 -0.01 0.11 -0.02 -0.06 -0.13 0.02 0.03 -0.03 -0.19 -0.36 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1.00783 1.00783 1.00783 73.08915 136.38559 760.51380 813.96460 1.0 0.00222 -9.2E-4 -0.00222 1.0 8.7E-4 9.3E-4 -8.7E-4 1.0 asymmetric 1 0.63507 0.11389 0.10641 13.23264 2.37306 2.21722 421064.1 117.87 193.11 337.28 393.49 476.06 547.49 769.29 1158.79 1217.23 1270.73 1366.71 1430.31 1599.64 1670.96 1704.90 1786.21 1856.10 1930.31 2035.03 2103.50 2180.89 2210.63 2247.63 2260.80 2344.88 2351.46 2356.62 2363.15 2376.26 2396.30 2411.79 4518.14 4596.89 4603.45 4617.13 4635.16 4657.72 4683.97 4687.24 4708.44 4724.50 5386.59 0.160375 0.166950 0.167894 0.130441 -212.151359 -212.144784 -212.143840 -212.181292 104.763 22.143 78.826 0.000 0.000 0.000 0.889 2.981 38.784 0.889 2.981 25.938 102.985 16.182 14.104 1 0.600 1.962 3.844 2 0.613 1.919 2.885 3 0.654 1.788 1.845 4 0.676 1.722 1.574 5 0.713 1.614 1.256 6 0.750 1.512 1.037 7 0.890 1.173 0.577 0.100288e-59 -59.998753 -138.152234 0.586688e+14 13.768407 31.702929 0.392578e-72 -72.406074 -166.721147 1 0.251300e+01 0.400192 0.921477 2 0.151727e+01 0.181063 0.416913 3 0.838546e+00 -0.076473 -0.176086 4 0.705389e+00 -0.151572 -0.349006 5 0.564386e+00 -0.248424 -0.572016 6 0.474977e+00 -0.323328 -0.744489 7 0.297805e+00 -0.526068 -1.211317 0.229660e+02 1.361086 3.134016 1 0.306226e+01 0.486042 1.119153 2 0.209753e+01 0.321709 0.740762 3 0.147630e+01 0.169174 0.389538 4 0.136462e+01 0.135013 0.310878 5 0.125401e+01 0.098301 0.226347 6 0.118964e+01 0.075415 0.173650 7 0.108197e+01 0.034215 0.078782 0.100000e+01 0.000000 0.000000 0.245603e+08 7.390235 17.016644 0.104013e+06 5.017087 11.552270 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4042 0.8505 0.3943 1.0209 -33.8805 -36.3518 -32.3837 -1.3567 -0.0305 -0.6374 0.3248 -2.1464 1.8216 -1.3567 -0.0305 -0.6374 1.4219 1.0876 2.7595 0.4979 -1.9343 -1.3461 -0.2275 -1.5790 0.2302 -0.1726 -656.3326 -125.5285 -72.3294 -5.3558 -0.2176 -3.2842 -1.8299 -0.6310 -1.4776 -128.6262 -122.1744 -33.6286 -1.2908 1.1624 -0.5450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL226 CPYE 2010-05-13T00:00:00.000 1 NHEt2_C1_4 0 1 H1N1=1.00221872 C1N=1.45059182 H1AC=1.08621656 H1BC=1.09209572 C2N=1.45122151 H2AC=1.0860986 H2BC=1.08573433 C3C=1.52335081 H3AC=1.08576989 H3BC=1.08705123 H3CC=1.08396549 C4C=1.53178559 H4AC=1.08635357 H4BC=1.08493064 H4CC=1.08725972 C1NH=110.02897485 H1ACN=107.67814982 H1BCN=113.3423292 C2NH=110.04729574 H2ACN=107.71821092 H2BCN=107.38076975 C3CN=110.52926898 H3ACC=110.89879796 H3BCC=111.01776729 H3CCC=110.46105944 C4CN=116.44381836 H4ACC=110.47253376 H4BCC=112.04227301 H4CCC=110.91312769 C1NHX=115.30754862 H1ACNH=180.06085011 H1BCNH=62.47691225 H2ACNH=-183.80620819 H2BCNH=62.02986153 C3CNH=-60.51087466 H3ACCN=181.5519475 H3BCCN=61.95670598 H3CCCN=-57.79042883 C4CNH=-60.40753369 H4ACCN=-183.24017221 H4BCCN=-63.23288209 H4CCCN=57.3910768 Version=AM64L-G03RevD.02 State=1-A HF=-212.3117335 RMSD=5.332e-10 RMSF=9.424e-07 ZeroPoint=0.1603749 Thermal=0.1669498 Dipole=-0.3719831,0.016452,0.1505891 DipoleDeriv=-0.7860709,0.0834459,-0.0320412,0.0917931,-0.8675347,0.0063611,-0.0112826,0.0196959,-0.2408221,0.3037794,-0.0325478,0.095043,-0.0023515,0.0760833,0.0117987,-0.0289805,0.001514,-0.0175232,0.4350928,0.0748065,-0.0541833,0.0760651,0.5865322,0.0585881,-0.0484825,0.1974214,0.309627,0.0186554,-0.0118386,-0.0011672,0.0091216,-0.0111785,0.0485894,-0.0115954,0.0053971,-0.199856,-0.2637081,-0.0644799,0.0360906,-0.0072409,-0.0890837,-0.0112158,0.0681184,-0.0166727,-0.013699,0.4987794,-0.1399455,-0.0316093,-0.1310876,0.6134756,-0.0549821,0.0011928,-0.1848641,0.3178688,-0.01133,0.045009,0.0267096,0.0240623,0.0196449,-0.0333808,0.043561,0.0286006,-0.1974152,-0.0925997,-0.0773394,-0.0353246,-0.0827324,-0.1743937,-0.0353042,-0.0462653,-0.0744511,0.0285866,0.1254935,0.0612778,-0.0191146,0.0554817,0.0570964,0.0287903,-0.0015497,0.0180584,0.1858092,0.0063893,-0.081841,-0.0431604,-0.0409376,-0.1772816,-0.0564147,-0.039948,-0.0769123,0.0190542,0.0330889,0.0224996,0.0139823,0.0133739,0.0281103,-0.014544,-0.0156084,0.042378,-0.2053114,-0.1530917,0.0283796,0.0473501,-0.0231405,0.0402332,0.0173983,0.059456,0.0141255,0.0266082,-0.0688643,0.0881462,0.0403795,0.0345538,0.0716778,0.0102181,0.0410786,0.0257816,0.1557467,0.0045518,0.0888422,-0.0144426,0.0971908,-0.1680458,0.0707926,-0.0228115,0.0788771,0.0236741,-0.0579776,-0.0867483,-0.0274341,-0.1142102,-0.0544625,-0.0612902,-0.037199,-0.0660136,0.009023,0.0078119,0.0023336,-0.0010777,0.0000584,0.0491268,0.0145951,0.050316,-0.0129357,-0.2013709 Polar=44.9236913,-2.8266004,54.6986947,0.6586578,-0.2514684,45.5549961 PolarDeriv=2.4015045,-0.5113333,4.8417477,0.9082429,0.1223037,0.6738349,-1.035261,3.1135151,-0.1230401,-0.1646416,1.2470282,0.1244968,0.2399741,-0.1023143,1.3685796,0.1591676,0.0741967,-6.7132317,0.4624575,0.1369944,-0.368783,1.2781434,-0.0038919,-0.141092,0.1122001,-0.0975974,-0.0503105,-0.0693881,1.2301384,0.0524094,0.2070462,-0.0890487,1.0374337,1.4510839,0.1155675,7.5553721,5.1728372,1.677569,-4.8943752,-1.7276901,-0.0342122,-0.5351067,2.5810478,-1.8507064,0.0128165,-0.1111312,-1.5041943,-0.336675,-1.8833436,0.598875,-2.7243684,0.3669412,0.0533749,6.722856,-0.6265921,-0.301344,0.8813551,-1.5189468,0.0492112,0.1110971,-0.1177465,0.283558,0.3198384,0.1079212,-1.9108786,-0.1233013,-0.1247019,0.0118971,-0.6313331,-0.3028199,-0.1610045,-8.0894058,-7.7836959,-1.1270115,-1.0378208,1.058166,-0.0815876,-0.2051115,-1.1395018,-2.3697376,-1.2240226,0.0472632,0.6861957,0.0573924,1.1551358,-0.1936754,0.8768649,-1.8652165,-0.3263598,-0.0047545,2.3655553,-3.0451511,-3.6830668,-1.6726943,-0.0050193,-0.3610278,-2.3917509,-3.7503728,0.4705189,-0.1748154,-1.9374429,0.1815078,-1.9648433,-0.472742,-3.1207547,-1.4211681,-0.8773912,6.7102287,0.2621418,0.6018003,0.4955447,-1.7928499,0.0947159,0.3771018,0.1009824,0.8791254,-0.0649619,0.0262855,-1.8536384,0.3040847,-0.5463969,0.1523536,-0.5254102,1.3438544,0.924905,-8.0063842,3.5491876,3.0978766,2.2779211,0.9781052,0.2681091,0.3091008,1.8928035,3.3176796,6.4808819,0.3636992,1.2182417,0.1901927,1.182925,0.3695478,1.5337363,1.4349897,1.8244748,0.4840517,-4.8506247,-0.2644227,5.1364169,2.0583623,0.1539803,0.4202924,-1.6355155,3.7405685,1.3305298,0.2479282,2.5824212,0.2784204,2.7621111,0.0395519,3.3088334,-0.4572139,1.3093286,-5.7989238,-1.0814469,-2.2134152,-2.0644503,-1.1374759,-0.2609289,-0.4035545,-0.1889176,-1.6519677,-8.7937284,-0.1835506,-2.0011371,-0.5229653,-0.6914424,-0.1851682,-1.7976221,-0.6979336,-2.5238051,-0.9514885,0.7716242,-0.2740273,-0.8346732,1.8458693,-0.16646,0.0113831,0.2323067,-0.4365305,-0.9260355,-0.1913971,2.116274,-0.5574007,0.1289716,-0.2724303,0.6846973,0.5705523,-1.6061289,8.2437964,8.3814287,-0.822628,0.1074351,-1.5220553,0.1060173,0.4811585,0.1941539,1.5792809,-0.062442,0.019757,-1.0682058,0.0973268,-1.3589926,0.1717441,-0.8544819,2.2218212,-0.2664704,-0.5573241,-2.7833577,2.6492719,2.39842,1.9032735,-0.2423467,0.3683744,2.1874825,3.482992,-3.3736435,0.0591499,2.7817831,-0.0686996,2.1846189,0.0168216,3.4758022,1.7610122,-0.3846131,-5.8208157,-1.9031446,2.9260818,-2.1457592,-1.2161857,0.4271784,-0.1473806,1.1304869,-3.1506408,8.3933354,0.4092002,-1.963367,0.6122063,-0.8018148,0.5200512,-1.6732478,-1.1741514,2.4736585,-0.9560283,-4.0293408,-2.3404002,-0.8621088,-1.5051239,-0.2249154,-0.4267596,-1.7080894,-2.1230488,-3.2735824,-0.2650372,-1.404522,-0.4806742,-1.1918152,-0.2576229,-1.0851935,-1.716778,-1.3330508,-0.8672309,-0.3085341,-0.1898606,-0.2478034,2.0628591,-0.2021541,-0.5323102,-0.214681,-0.9661175,0.8838459,-0.1212432,1.7813037,0.1916787,0.702568,-0.3078404,0.1264645,-1.6741412,0.7033177,8.0492827 HyperPolar=-11.0783062,3.1062087,-35.545754,9.1380419,-7.2693771,0.7422803,-27.41817,0.8634498,-1.011598,25.5574628 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 Gaussian 03 13-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 6-31+G(d) FOpt #N hf/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.0764,-.6559,.2083;-.1042,-.6561,1.2101;-.9602,.3694,-.3131;-.9015,.3354,-1.3972;-.6719,1.3805,-.0176;1.2996,-.6122,-.2511;1.2886,-.682,-1.3349;1.79,-1.5118,.1079;-2.3962,.1095,.1239;-3.0672,.8584,-.2857;-2.4865,.1437,1.2066;-2.7221,-.8695,-.2082;2.1224,.6077,.1746;3.1477,.5141,-.172;1.7214,1.5308,-.2304;2.1465,.7008,1.2576; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2_C1_4 #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 52 100 Berny optimization. local minimum Step number 2 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00525 0.00609 0.00825 0.00900 0.12339 0.12979 0.13034 0.13435 0.16341 0.17681 0.19212 0.19674 0.21214 0.23086 0.26544 0.27562 0.28650 0.30326 0.34029 0.34247 0.34340 0.34475 0.35364 0.36010 0.36284 0.37030 0.38453 0.38508 0.38997 0.39014 0.39064 0.39409 0.39652 0.39895 0.42738 0.43451 0.45909 0.46764 0.50360 0.52720 0.53995 0.99592 -1.65750353e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.000811 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.602683e-08 Optimization completed. -- Stationary point found. 1 13.2326382 2.3730552 2.2172232 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:-.0752,-.6577,.2067;-.1087,-.6724,1.2082;-.9605,.368,-.3127;-.9011,.3361,-1.3968;-.6692,1.3764,-.0122;1.3019,-.6122,-.2506;1.2922,-.6834,-1.3345;1.7922,-1.5108,.1109;-2.3972,.111,.1236;-3.0638,.8676,-.2802;-2.4875,.138,1.2068;-2.7307,-.8633,-.2159;2.121,.6101,.175;3.1471,.5167,-.1711;1.7199,1.5324,-.2323;2.1446,.7054,1.258; 13.2085469 2.3722647 2.2154804 -15.54121 -11.24456 -11.24381 -11.21142 -11.20941 -1.20789 -1.02759 -0.96819 -0.85058 -0.81346 -0.66023 -0.62872 -0.61612 -0.57193 -0.55626 -0.53509 -0.51360 -0.49186 -0.48667 -0.47718 -0.35773 0.08622 0.09102 0.09377 0.10025 0.11356 0.12489 0.12737 0.13488 0.15003 0.15783 0.16273 0.16793 0.19623 0.20801 0.23081 0.23707 0.25480 0.30197 0.33086 0.34484 0.35249 0.37232 0.37681 0.39534 0.40157 0.41341 0.43041 0.44357 0.45650 0.46301 0.48798 0.50111 0.50928 0.52558 0.54980 0.82514 0.84920 0.87873 0.88270 0.89719 0.91861 0.94518 0.98273 0.99446 1.00685 1.03241 1.15991 1.18589 1.19370 1.20026 1.22973 1.24165 1.27292 1.30298 1.32572 1.34644 1.36092 1.37835 1.39823 1.41257 1.41934 1.44879 1.53130 1.65354 1.71262 1.75375 1.87640 1.89499 1.93793 2.01091 2.14412 2.20913 2.28100 2.30335 2.31924 2.34207 2.41240 2.43049 2.53918 2.58525 2.59804 2.67296 2.68668 2.70698 2.76148 2.81635 2.85708 3.01467 3.07202 3.16286 3.21589 4.49928 4.68404 4.69025 4.89205 4.93006 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 -0.589527 0.385809 -0.173431 0.180005 0.161300 -0.227512 0.183887 0.187960 -0.669398 0.189920 0.179497 0.208901 -0.584447 0.192911 0.188974 0.185153 0.00000 0.4459 0.9226 0.3764 1.0916 -34.2388 -37.0209 -32.6780 -1.4753 -0.0070 -0.6430 0.4071 -2.3750 1.9679 -1.4753 -0.0070 -0.6430 1.6245 1.8134 2.6889 0.7445 -1.8855 -1.4690 -0.2342 -1.6128 0.2045 -0.2094 -665.7578 -131.6087 -74.7217 -5.7786 -0.0128 -4.0575 -1.7883 -0.5534 -1.5388 -131.2697 -124.0162 -34.8079 -1.3346 1.2783 -0.6478 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 7 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 -0.001093977 0.000061833 0.000765165 0.000600211 0.000114025 0.000238233 0.000214703 -0.001066304 -0.000917324 0.000164582 0.000074530 -0.000099019 0.000201104 0.000465287 0.000385670 -0.000187945 0.001100545 -0.000504255 0.000067906 -0.000075244 -0.000123841 0.000104969 -0.000128992 0.000068745 -0.000148151 0.000332819 0.000072491 -0.000168549 -0.000218127 -0.000111079 0.000033904 -0.000104808 0.000180043 0.000236215 -0.000179843 -0.000076787 0.000215893 -0.000716714 0.000128543 0.000052452 0.000297048 -0.000176738 -0.000172990 -0.000022727 -0.000033748 -0.000120328 0.000066670 0.000203901 0.001100545 0.000392736 9 -212.315912759 0.0000 PT47.500S 2010-05-13T22:22:31.000 -15.54086 -11.24466 -11.24387 -11.21137 -11.20972 -1.20718 -1.02746 -0.96816 -0.85059 -0.81324 -0.65990 -0.62852 -0.61605 -0.57220 -0.55589 -0.53507 -0.51354 -0.49197 -0.48685 -0.47723 -0.35692 0.08626 0.09108 0.09374 0.10023 0.11362 0.12487 0.12741 0.13491 0.15003 0.15776 0.16277 0.16807 0.19624 0.20805 0.23095 0.23722 0.25487 0.30157 0.33061 0.34476 0.35233 0.37226 0.37705 0.39549 0.40130 0.41361 0.43014 0.44380 0.45685 0.46284 0.48756 0.50083 0.50869 0.52567 0.54892 0.82478 0.84954 0.87875 0.88283 0.89733 0.91839 0.94529 0.98283 0.99467 1.00702 1.03292 1.15984 1.18599 1.19381 1.20033 1.22946 1.24115 1.27316 1.30283 1.32579 1.34617 1.36096 1.37801 1.39769 1.41200 1.41921 1.44781 1.53107 1.65299 1.71213 1.75366 1.87699 1.89628 1.93660 2.01055 2.14226 2.20962 2.28080 2.30354 2.31885 2.34261 2.40913 2.42978 2.54045 2.58409 2.60025 2.67270 2.68619 2.70784 2.76021 2.81524 2.85808 3.01416 3.07081 3.16361 3.21482 4.49901 4.68385 4.69002 4.89185 4.92980 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 -0.590692 0.385929 -0.171652 0.179977 0.161132 -0.227360 0.183982 0.187820 -0.670760 0.189977 0.179611 0.208657 -0.583516 0.192532 0.189038 0.185327 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4338 0.9079 0.3849 1.0773 -34.2311 -37.0071 -32.6774 -1.4714 -0.0181 -0.6836 0.4075 -2.3686 1.9611 -1.4714 -0.0181 -0.6836 1.5379 1.7977 2.6823 0.7432 -1.9132 -1.4496 -0.2515 -1.6622 0.2701 -0.1971 -666.2323 -131.9142 -74.6745 -5.7720 -0.0174 -4.1079 -1.8860 -0.5769 -1.6128 -131.3441 -124.0544 -34.7793 -1.3191 1.2760 -0.6061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL226 CPYE 2010-05-13T00:00:00.000 1 NHEt2_C1_4 0 1 H1N1=1.00220189 C1N=1.45103765 H1AC=1.08628532 H1BC=1.09186719 C2N=1.4517804 H2AC=1.08627262 H2BC=1.08564503 C3C=1.52324365 H3AC=1.08620789 H3BC=1.08728762 H3CC=1.08432387 C4C=1.53167723 H4AC=1.08688829 H4BC=1.08507291 H4CC=1.08750779 C1NH=110.34461897 H1ACN=107.64261617 H1BCN=113.05420535 C2NH=110.29494148 H2ACN=107.68234368 H2BCN=107.31167725 C3CN=110.71208233 H3ACC=110.78148424 H3BCC=111.07203678 H3CCC=110.60885254 C4CN=116.41280316 H4ACC=110.35594866 H4BCC=112.10588409 H4CCC=110.98883862 C1NHX=115.03597162 H1ACNH=180.79332281 H1BCNH=63.2182139 H2ACNH=-184.75399105 H2BCNH=61.07864015 C3CNH=-59.65054357 H3ACCN=181.08394099 H3BCCN=61.57437266 H3CCCN=-58.31186891 C4CNH=-61.37769012 H4ACCN=-183.20684985 H4BCCN=-63.27073123 H4CCCN=57.4673884 Version=AM64L-G03RevD.02 State=1-A HF=-212.3159128 RMSD=8.866e-09 RMSF=9.881e-06 Thermal=0. Dipole=-0.3994949,0.0183008,0.1404004 PG=C01 [X(C4H11N1)] 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 Gaussian 03 42 C1[X(C4H11N)] 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 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:;0,0,1.0022;-.5758,-1.2327,-.5045;-.5411,-1.1924,-1.5895;-1.6246,-1.359,-.2287;-.5762,1.2337,-.5036;-.4781,1.2263,-1.5854;.0439,2.0497,-.1455;.2186,-2.4374,-.0168;-.2001,-3.3597,-.4092;.2008,-2.5042,1.0683;1.2539,-2.3644,-.3307;-2.0341,1.5096,-.1235;-2.3465,2.4794,-.5022;-2.7102,.7649,-.5306;-2.1598,1.5203,.9566; 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 NHEt2_C1_4 Z-Matrix taken from the checkpoint file: NHEt2_C1_4.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,7,H2AC,1,H2ACN,2,H2ACNH,0 H,7,H2BC,1,H2BCN,2,H2BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 H,10,H3CC,4,H3CCC,1,H3CCCN,0 C,7,C4C,1,C4CN,2,C4CNH,0 H,14,H4AC,7,H4ACC,1,H4ACCN,0 H,14,H4BC,7,H4BCC,1,H4BCCN,0 H,14,H4CC,7,H4CCC,1,H4CCCN,0 Variables: H1N1=1.00220189 C1N=1.45103765 H1AC=1.08628532 H1BC=1.09186719 C2N=1.4517804 H2AC=1.08627262 H2BC=1.08564503 C3C=1.52324365 H3AC=1.08620789 H3BC=1.08728762 H3CC=1.08432387 C4C=1.53167723 H4AC=1.08688829 H4BC=1.08507291 H4CC=1.08750779 C1NH=110.34461897 H1ACN=107.64261617 H1BCN=113.05420535 C2NH=110.29494148 H2ACN=107.68234368 H2BCN=107.31167725 C3CN=110.71208233 H3ACC=110.78148424 H3BCC=111.07203678 H3CCC=110.60885254 C4CN=116.41280316 H4ACC=110.35594866 H4BCC=112.10588409 H4CCC=110.98883862 C1NHX=115.03597162 H1ACNH=180.79332281 H1BCNH=63.2182139 H2ACNH=-184.75399105 H2BCNH=61.07864015 C3CNH=-59.65054357 H3ACCN=181.08394099 H3BCCN=61.57437266 H3CCCN=-58.31186891 C4CNH=-61.37769012 H4ACCN=-183.20684985 H4BCCN=-63.27073123 H4CCCN=57.4673884 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) 0.00514 0.00602 0.00813 0.00883 0.12306 0.12943 0.12993 0.13373 0.16335 0.17652 0.19135 0.19555 0.21042 0.23082 0.26478 0.27440 0.28515 0.30065 0.33829 0.34040 0.34108 0.34252 0.35243 0.35892 0.36189 0.36929 0.38368 0.38432 0.38849 0.38862 0.38928 0.39246 0.39571 0.39839 0.42573 0.43253 0.45685 0.46560 0.50479 0.52577 0.53857 0.98989 Angle between quadratic step and forces= 74.60 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.000812 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.625194e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.002202 0.000000 1.451038 2.030048 0.000000 2.059363 2.903671 1.086285 0.000000 2.130386 2.449757 1.091867 1.747433 0.000000 1.451780 2.030123 2.466404 2.658271 2.810112 0.000000 2.060502 2.903063 2.687810 2.419482 3.136660 1.086273 0.000000 2.055310 2.349534 3.359592 3.596997 3.796046 1.085645 1.738896 0.000000 2.447287 2.650894 1.523244 2.144915 2.146039 3.787629 4.045818 4.492374 0.000000 3.390415 3.649604 2.161992 2.491244 2.462645 4.609722 4.742505 5.421278 1.086208 0.000000 2.729945 2.513099 2.166429 3.055328 2.515131 4.128740 4.628090 4.715475 1.087288 1.753783 0.000000 2.696709 2.989884 2.158419 2.486048 3.050811 4.040558 4.179397 4.580710 1.084324 1.763773 1.756626 0.000000 2.536144 2.772014 3.129283 3.417463 2.899607 1.531677 2.153719 2.147204 4.545958 5.211091 4.746191 5.085548 0.000000 3.450451 3.730502 4.112782 4.233604 3.915200 2.164611 2.496895 2.454809 5.566908 6.221735 5.813017 6.037803 1.086888 0.000000 2.865633 3.206222 2.923526 3.107594 2.404279 2.185015 2.511493 3.063356 4.370013 4.829852 4.660213 5.054419 1.085073 1.752823 0.000000 2.809118 2.641606 3.496112 4.057244 3.159322 2.173011 3.062081 2.520206 4.718871 5.433200 4.667025 5.329314 1.087508 1.755834 1.756523 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:-.0752,-.6577,.2067;-.1087,-.6724,1.2082;-.9605,.368,-.3127;-.9011,.3361,-1.3968;-.6692,1.3764,-.0122;1.3019,-.6122,-.2506;1.2922,-.6834,-1.3345;1.7922,-1.5108,.1109;-2.3972,.111,.1236;-3.0638,.8676,-.2802;-2.4875,.138,1.2068;-2.7307,-.8633,-.2159;2.121,.6101,.175;3.1471,.5167,-.1711;1.7199,1.5324,-.2323;2.1446,.7054,1.258; 13.2085469 2.3722647 2.2154804 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 PT141S 2010-05-13T22:25:16.000 -15.54086 -11.24466 -11.24387 -11.21137 -11.20972 -1.20718 -1.02746 -0.96816 -0.85059 -0.81324 -0.65990 -0.62852 -0.61605 -0.57220 -0.55589 -0.53507 -0.51354 -0.49197 -0.48685 -0.47723 -0.35692 0.08626 0.09108 0.09374 0.10023 0.11362 0.12487 0.12741 0.13491 0.15003 0.15776 0.16277 0.16807 0.19624 0.20805 0.23095 0.23722 0.25487 0.30157 0.33061 0.34476 0.35233 0.37226 0.37705 0.39549 0.40130 0.41361 0.43014 0.44380 0.45685 0.46284 0.48756 0.50083 0.50869 0.52567 0.54892 0.82478 0.84954 0.87875 0.88283 0.89733 0.91839 0.94529 0.98283 0.99467 1.00702 1.03292 1.15984 1.18599 1.19381 1.20033 1.22946 1.24115 1.27316 1.30283 1.32579 1.34617 1.36096 1.37801 1.39769 1.41200 1.41921 1.44781 1.53107 1.65299 1.71213 1.75366 1.87699 1.89628 1.93660 2.01055 2.14226 2.20962 2.28080 2.30354 2.31885 2.34261 2.40913 2.42978 2.54045 2.58409 2.60025 2.67270 2.68619 2.70784 2.76021 2.81524 2.85808 3.01416 3.07081 3.16361 3.21482 4.49901 4.68385 4.69002 4.89185 4.92980 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 -0.590692 0.385929 -0.171652 0.179977 0.161132 -0.227360 0.183982 0.187820 -0.670760 0.189977 0.179611 0.208657 -0.583516 0.192532 0.189038 0.185327 0.00000 59.417 -0.643 49.290 -0.317 -0.329 48.117 43.704 -0.665 43.881 -0.208 -0.510 44.736 -3.0536 -1.0731 -0.0007 -0.0006 0.0007 0.8785 81.3644 132.6011 234.2629 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 81.3644 132.6011 234.2629 270.8172 329.0528 380.8400 534.9303 795.8367 844.3047 881.9174 946.1379 992.2171 1111.8213 1159.8067 1181.5175 1239.1376 1286.5601 1336.2934 1410.8847 1457.7721 1512.4825 1531.6847 1557.0937 1566.3029 1624.4418 1628.5761 1631.8758 1636.0412 1645.6637 1662.3846 1670.0875 3138.5899 3190.1518 3195.2278 3205.5407 3216.5962 3232.1046 3247.1571 3249.9845 3266.9424 3275.2949 3750.4580 1.8838 2.0421 1.3509 1.1129 1.6705 2.5147 2.4466 1.2597 1.2764 1.2055 1.4745 2.0077 2.9018 1.4956 1.6981 1.8176 2.6269 1.8809 1.1811 1.1509 1.2692 1.2785 1.2869 1.3275 1.0573 1.0550 1.0514 1.0424 1.0811 1.2050 1.1384 1.0730 1.0395 1.0398 1.0642 1.0876 1.1013 1.1021 1.0996 1.1024 1.1024 1.0749 0.0073 0.0212 0.0437 0.0481 0.1066 0.2149 0.4125 0.4701 0.5361 0.5524 0.7777 1.1646 2.1135 1.1853 1.3967 1.6443 2.5619 1.9789 1.3852 1.4411 1.7106 1.7672 1.8383 1.9189 1.6438 1.6487 1.6497 1.6439 1.7250 1.9621 1.8708 6.2275 6.2328 6.2545 6.4428 6.6302 6.7784 6.8467 6.8432 6.9323 6.9676 8.9085 0.4994 1.3523 0.7248 0.3234 5.3358 3.4779 0.9163 101.9192 11.7517 3.2633 9.4678 0.8373 10.6335 2.8249 6.5211 27.8662 45.7000 3.3843 0.5905 6.9490 16.3640 2.3995 12.2081 10.6843 6.8768 3.9135 5.0594 5.5329 2.4493 16.9594 20.5955 76.4943 42.7138 42.7846 20.8536 27.5666 15.3215 52.1943 105.2835 85.4822 53.7083 0.0445 0.0880 0.0825 0.0751 0.0665 0.0635 2.0244 1.5584 1.9396 2.8195 1.7416 8.0805 5.7036 9.0041 2.3940 5.4006 3.9304 3.7012 0.8252 6.6885 4.4286 1.6302 0.4674 1.2965 2.1295 31.3379 2.9408 12.7937 11.3139 0.6853 1.7143 2.1509 67.3729 88.3824 136.3021 143.7150 103.6459 164.1425 70.2438 65.1315 19.4665 56.9666 57.1435 0.5301 0.5602 0.3124 0.7474 0.1013 0.1738 0.3515 0.3444 0.3156 0.2340 0.2193 0.7389 0.4276 0.7500 0.2373 0.4166 0.7150 0.1009 0.7427 0.7474 0.5968 0.7026 0.2101 0.2306 0.7360 0.6603 0.7495 0.7242 0.7476 0.5037 0.6735 0.3835 0.0589 0.0101 0.0809 0.4180 0.6194 0.6914 0.3591 0.7491 0.7173 0.2452 0.6929 0.7182 0.4760 0.8555 0.1840 0.2961 0.5201 0.5124 0.4798 0.3793 0.3598 0.8499 0.5990 0.8571 0.3836 0.5882 0.8338 0.1833 0.8523 0.8554 0.7475 0.8253 0.3473 0.3748 0.8479 0.7954 0.8568 0.8400 0.8556 0.6700 0.8049 0.5544 0.1112 0.0200 0.1497 0.5896 0.7650 0.8176 0.5284 0.8565 0.8354 0.3938 0.00 0.01 0.07 0.02 -0.06 0.07 0.04 0.09 0.16 0.21 0.34 0.16 -0.04 0.04 0.43 -0.02 -0.04 0.03 -0.04 -0.14 0.04 -0.01 -0.01 0.11 -0.02 -0.06 -0.13 0.02 0.03 -0.02 -0.19 -0.36 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12.00000 1.00783 1.00783 1.00783 73.08915 136.63435 760.76720 814.60490 1.0 0.00222 -9.6E-4 -0.00222 1.0 1.3E-4 9.6E-4 -1.3E-4 1.0 asymmetric 1 0.63391 0.11385 0.10633 13.20855 2.37226 2.21548 420145.0 117.07 190.78 337.05 389.65 473.43 547.94 769.64 1145.03 1214.76 1268.88 1361.28 1427.58 1599.66 1668.70 1699.94 1782.84 1851.07 1922.63 2029.95 2097.41 2176.12 2203.75 2240.31 2253.56 2337.21 2343.15 2347.90 2353.90 2367.74 2391.80 2402.88 4515.73 4589.91 4597.21 4612.05 4627.96 4650.27 4671.93 4676.00 4700.40 4712.41 5396.07 0.160025 0.166615 0.167560 0.130068 -212.155888 -212.149297 -212.148353 -212.185845 104.553 22.202 78.907 0.000 0.000 0.000 0.889 2.981 38.784 0.889 2.981 25.940 102.775 16.240 14.183 1 0.600 1.962 3.858 2 0.613 1.921 2.908 3 0.654 1.788 1.846 4 0.675 1.727 1.591 5 0.712 1.617 1.265 6 0.751 1.511 1.036 7 0.890 1.173 0.576 0.148911e-59 -59.827073 -137.756927 0.601258e+14 13.779061 31.727461 0.582058e-72 -72.235033 -166.327311 1 0.253059e+01 0.403221 0.928452 2 0.153642e+01 0.186510 0.429456 3 0.839178e+00 -0.076146 -0.175333 4 0.713326e+00 -0.146712 -0.337817 5 0.568161e+00 -0.245528 -0.565350 6 0.474476e+00 -0.323786 -0.745545 7 0.297597e+00 -0.526372 -1.212016 0.235018e+02 1.371101 3.157077 1 0.307951e+01 0.488482 1.124771 2 0.211573e+01 0.325461 0.749401 3 0.147684e+01 0.169334 0.389906 4 0.137111e+01 0.137073 0.315621 5 0.125684e+01 0.099280 0.228601 6 0.118929e+01 0.075289 0.173360 7 0.108186e+01 0.034172 0.078684 0.100000e+01 0.000000 0.000000 0.245603e+08 7.390235 17.016644 0.104166e+06 5.017726 11.553740 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4338 0.9079 0.3849 1.0773 -34.2311 -37.0071 -32.6774 -1.4714 -0.0181 -0.6836 0.4075 -2.3686 1.9611 -1.4714 -0.0181 -0.6836 1.5379 1.7977 2.6823 0.7432 -1.9132 -1.4496 -0.2515 -1.6622 0.2701 -0.1971 -666.2323 -131.9142 -74.6745 -5.7720 -0.0174 -4.1079 -1.8860 -0.5769 -1.6128 -131.3441 -124.0544 -34.7793 -1.3191 1.2760 -0.6061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL226 CPYE 2010-05-13T00:00:00.000 1 NHEt2_C1_4 0 1 H1N1=1.00220189 C1N=1.45103765 H1AC=1.08628532 H1BC=1.09186719 C2N=1.4517804 H2AC=1.08627262 H2BC=1.08564503 C3C=1.52324365 H3AC=1.08620789 H3BC=1.08728762 H3CC=1.08432387 C4C=1.53167723 H4AC=1.08688829 H4BC=1.08507291 H4CC=1.08750779 C1NH=110.34461897 H1ACN=107.64261617 H1BCN=113.05420535 C2NH=110.29494148 H2ACN=107.68234368 H2BCN=107.31167725 C3CN=110.71208233 H3ACC=110.78148424 H3BCC=111.07203678 H3CCC=110.60885254 C4CN=116.41280316 H4ACC=110.35594866 H4BCC=112.10588409 H4CCC=110.98883862 C1NHX=115.03597162 H1ACNH=180.79332281 H1BCNH=63.2182139 H2ACNH=-184.75399105 H2BCNH=61.07864015 C3CNH=-59.65054357 H3ACCN=181.08394099 H3BCCN=61.57437266 H3CCCN=-58.31186891 C4CNH=-61.37769012 H4ACCN=-183.20684985 H4BCCN=-63.27073123 H4CCCN=57.4673884 Version=AM64L-G03RevD.02 State=1-A HF=-212.3159128 RMSD=1.535e-09 RMSF=9.881e-06 ZeroPoint=0.1600248 Thermal=0.1666154 Dipole=-0.3994948,0.0183008,0.1404003 DipoleDeriv=-0.7921215,0.0748815,-0.0225573,0.0959139,-0.8979921,0.0092764,-0.0415477,0.0221062,-0.2772996,0.3062841,-0.0317719,0.0899783,-0.0017804,0.0905649,0.0115004,-0.0139452,0.0034277,-0.0050453,0.4157447,0.0744826,-0.0480944,0.0942201,0.5833252,0.0605463,-0.0308979,0.1846789,0.3106702,0.0244068,-0.0110942,0.0057262,0.006295,-0.0082613,0.0504895,-0.0197239,0.0015549,-0.2004371,-0.2693368,-0.0759338,0.0260901,-0.0095651,-0.0810347,-0.0139882,0.0652484,-0.0119451,-0.004227,0.5008026,-0.1301639,-0.0366932,-0.1741595,0.6174111,-0.0558241,0.0243323,-0.1834418,0.3207602,-0.0089214,0.0449093,0.0321138,0.025848,0.0236144,-0.035963,0.0375936,0.0380328,-0.2003289,-0.0845962,-0.084598,-0.0383675,-0.0727728,-0.1755723,-0.0358982,-0.0483669,-0.0834393,0.0280595,0.1345789,0.07063,-0.0250596,0.0601646,0.0552358,0.0317506,-0.0106211,0.0319577,0.1885098,0.0100821,-0.0922419,-0.0473185,-0.0408795,-0.1783739,-0.0561134,-0.0443206,-0.0873389,0.0217541,0.0365037,0.0243765,0.020956,0.01587,0.0302761,-0.0222899,-0.0137216,0.0458414,-0.2104279,-0.1532799,0.0371346,0.0460467,-0.0282962,0.0387907,0.0208824,0.0676662,0.0138939,0.0299581,-0.085468,0.0952819,0.0407781,0.0454215,0.0765704,0.0114745,0.0437428,0.0187497,0.1690592,0.0064248,0.0801449,-0.0110603,0.1078858,-0.1765515,0.0749354,-0.028966,0.0913637,0.0272943,-0.053057,-0.0815527,-0.0265169,-0.1226582,-0.0536803,-0.0675358,-0.0426239,-0.0724887,0.0077449,0.0119531,0.005515,-0.0060214,-0.0015071,0.0556774,0.0167571,0.0561513,-0.0129532,-0.2060442 Polar=50.3931936,-3.2319235,58.2703154,0.5686696,-0.498838,48.160315 PolarDeriv=1.0684844,-0.4397699,4.0507931,1.1400534,0.3416195,0.4532643,-1.1034657,2.7977617,0.0878795,-0.2649519,1.4376396,0.3343243,1.1163094,-0.1160221,1.171684,0.7772662,0.0060406,-6.813206,0.8131828,0.0215504,-0.2057713,0.4855211,-0.1364307,0.080322,0.0898626,0.079736,0.1251198,-0.1146281,1.0487323,0.1031664,0.2424494,-0.0576077,1.3376386,1.0206935,0.1681172,7.4948941,6.7094699,2.535917,-4.7564493,-1.5489759,0.2680904,-1.011424,2.1389127,-2.3069983,0.1842515,0.3885897,-1.977271,-0.2793942,-3.0575328,0.0545328,-3.2193908,0.3755568,0.0066281,7.1958017,-0.5227798,-0.3158781,0.8726999,-1.1954796,-0.03502,0.4751725,0.0128845,0.2065554,0.3057062,-0.0335318,-1.6105143,-0.0059871,-0.1629435,0.2064319,-0.9042466,-0.4140556,-0.2197717,-8.4426061,-8.1783049,-1.519887,-1.5043826,0.917974,-0.1157739,-0.2431569,-0.9610211,-2.0597937,-1.0567214,0.0535183,0.5737043,0.0304294,1.9104223,0.0471861,1.2587957,-1.5941341,-0.3137463,0.0492209,4.2038762,-3.7761929,-3.722984,-1.9624983,0.0102991,-0.4837102,-1.5234967,-3.839213,0.1599457,-0.0411169,-2.0241003,-0.0422103,-3.1745022,-0.1793071,-3.4512185,-1.8201544,-0.9783962,7.3687105,0.2432402,0.5281476,0.4628991,-1.4218776,0.0517848,0.4468242,-0.0487715,0.7969269,-0.0428349,0.1074924,-1.5670341,0.0978653,-0.6081873,0.1343707,-0.8974228,1.3828358,1.1770867,-8.409295,3.0383127,2.9945609,2.9238466,0.9333084,0.4106142,0.497384,1.8285117,3.2829933,6.7643618,0.4219168,1.2162038,0.4191652,1.4045778,0.5046396,2.2241857,1.2509421,1.6788129,0.5739146,-5.0130278,-0.3372107,5.8627545,2.3757375,-0.0918652,0.6076949,-1.8632944,4.2581407,0.8158749,0.1005308,3.0149514,0.1620582,3.0819155,-0.0293952,4.0150183,-0.2106955,1.2641461,-6.412115,-1.1242685,-1.8835071,-2.7211449,-0.960299,-0.3955228,-0.5863353,-0.5089816,-1.5792089,-9.0029289,-0.3562487,-2.0004758,-0.7984562,-0.787395,-0.2962097,-2.4532828,-0.6137976,-2.1745373,-0.8948401,0.5382466,-0.2557454,-0.8750324,1.334188,-0.0480016,-0.1786307,0.2626134,-0.419018,-0.6793108,-0.1090596,1.6175039,-0.4655919,0.4338676,-0.3114599,1.0810109,0.5116169,-1.7519551,8.6203864,8.3436326,-0.9930414,0.6616046,-1.5624586,0.1189927,0.8124975,0.3374186,1.2114551,0.0762645,0.0067036,-0.7965797,0.1745948,-1.8096112,0.2718607,-0.9960305,1.7772853,-0.2555468,-0.5035371,-4.2771297,3.231462,2.4540634,2.3016226,-0.1722607,0.5962098,1.6572871,3.9726618,-4.1124983,-0.113703,3.1322274,-0.30132,2.9628747,-0.2241298,3.8512268,2.0038528,-0.2498612,-6.3504514,-1.5608382,2.5458069,-2.0470509,-0.9629205,0.4173563,-0.1843207,1.8457774,-3.497449,8.8238228,0.5368507,-2.0365639,1.0416521,-1.0600349,0.7730243,-2.3078348,-1.0572084,2.0975076,-0.970279,-3.9019297,-2.2319756,-1.2896232,-1.4458755,-0.4680433,-0.6666177,-2.1500581,-2.0316421,-3.1315709,-0.4578614,-1.3769853,-0.687478,-1.5716822,-0.4144333,-1.2943844,-1.5207243,-1.1438691,-0.8689907,-0.3801667,-0.1042367,-0.1662225,1.5719799,-0.1558386,-0.6151736,-0.0141788,-0.8729079,0.6826384,-0.1245008,1.3485616,0.2171823,1.0794723,-0.3634812,0.584251,-1.8692795,0.6893446,8.3623921 HyperPolar=1.1441765,4.8710059,-34.3841026,9.6884928,0.0412307,-0.9071756,-17.7499516,-0.0795814,1.6977544,11.7108765 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 Gaussian 03 13-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RMP2-FC 6-31G(d) FOpt #N mp2/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.0752,-.6577,.2067;-.1087,-.6724,1.2082;-.9605,.368,-.3127;-.9011,.3361,-1.3968;-.6692,1.3764,-.0122;1.3019,-.6122,-.2506;1.2922,-.6834,-1.3345;1.7922,-1.5108,.1109;-2.3972,.111,.1236;-3.0638,.8676,-.2802;-2.4875,.138,1.2068;-2.7307,-.8633,-.2159;2.121,.6101,.175;3.1471,.5167,-.1711;1.7199,1.5324,-.2323;2.1446,.7054,1.258; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2_C1_4 #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 52 100 Berny optimization. local minimum Step number 4 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00531 0.00666 0.00821 0.00918 0.12308 0.12941 0.12981 0.13372 0.16333 0.17507 0.19115 0.19478 0.21037 0.22913 0.26464 0.27442 0.28499 0.30090 0.33801 0.34014 0.34109 0.34248 0.35217 0.35891 0.36181 0.36928 0.38098 0.38371 0.38825 0.38857 0.38917 0.39246 0.39566 0.39837 0.42572 0.43255 0.45685 0.46553 0.50215 0.52552 0.53854 0.99047 -2.32800599e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.000447 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.199060e-08 Optimization completed. -- Stationary point found. 1 13.2085469 2.3722647 2.2154804 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:-.0814,-.6923,.2054;-.0973,-.6614,1.2262;-.9457,.3674,-.3099;-.8753,.3377,-1.4039;-.6411,1.382,-.0025;1.3074,-.6159,-.2482;1.2952,-.6939,-1.3418;1.8189,-1.5116,.1225;-2.3845,.12,.1192;-3.0535,.8809,-.2936;-2.475,.1524,1.2099;-2.7124,-.8647,-.2202;2.0924,.6278,.1739;3.1298,.5659,-.1703;1.6574,1.5411,-.2395;2.1056,.7215,1.265; 12.8056793 2.4056257 2.2338918 -15.53275 -11.24104 -11.24030 -11.20834 -11.20711 -1.20199 -1.02423 -0.96502 -0.84742 -0.80970 -0.65611 -0.62500 -0.61308 -0.56920 -0.55297 -0.53234 -0.51104 -0.48925 -0.48378 -0.47410 -0.35337 0.22782 0.26021 0.26923 0.28796 0.31472 0.31784 0.32307 0.33282 0.34412 0.34958 0.37045 0.41945 0.42603 0.43407 0.47496 0.70446 0.73111 0.74770 0.76595 0.77419 0.80441 0.81253 0.90788 0.92796 0.94437 0.96765 1.05234 1.08241 1.14020 1.15362 1.16090 1.17628 1.18488 1.18979 1.20054 1.22623 1.23187 1.25375 1.26467 1.27906 1.30310 1.36269 1.50677 1.60204 1.69897 1.72449 1.83065 1.87662 1.92515 1.99112 2.12676 2.18356 2.26106 2.28336 2.29572 2.31388 2.39348 2.41155 2.51785 2.54144 2.58000 2.65260 2.66197 2.69251 2.73391 2.78875 2.83685 2.97494 3.00897 3.14083 3.19739 4.34228 4.63029 4.63835 4.83416 4.89027 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 -0.698577 0.328948 -0.110760 0.157373 0.133244 -0.116308 0.160140 0.164910 -0.479153 0.157368 0.150000 0.175075 -0.493038 0.158264 0.161995 0.150518 0.00000 0.3917 0.8353 0.4028 1.0067 -33.8733 -36.3352 -32.3812 -1.3524 -0.0410 -0.6759 0.3233 -2.1386 1.8153 -1.3524 -0.0410 -0.6759 1.3394 1.0640 2.7569 0.4936 -1.9616 -1.3296 -0.2430 -1.6266 0.2890 -0.1633 -656.8052 -125.8012 -72.2701 -5.3490 -0.2236 -3.3258 -1.9136 -0.6528 -1.5469 -128.6970 -122.2096 -33.6023 -1.2758 1.1617 -0.5074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0.2671974573e-01 0.1686402462e+00 0.2671974573e-01 -0.8181087441e-01 -0.5244927192e+00 -0.8181087441e-01 0.1105477154e+01 -0.6881144680e+00 -0.21299983199148e+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 0.010484930 -0.000393996 -0.013300435 -0.001617236 -0.000296280 0.015166766 0.001948120 -0.001671315 0.005057642 0.000344304 0.000918181 -0.006965311 -0.007889857 -0.002164998 0.001087698 -0.007712618 -0.002226865 0.003946118 0.000704633 -0.000666979 -0.006985375 0.004124608 0.005327498 0.002496659 -0.002275479 0.003881351 -0.001247678 -0.002421083 -0.004469246 -0.002078120 -0.000541187 0.000256148 0.005279255 0.005077102 0.001416449 -0.001888586 0.003929014 -0.000259239 -0.001489373 -0.001780619 0.005035042 -0.001964662 -0.002740514 -0.004539832 -0.002356466 0.000365884 -0.000145920 0.005241866 0.015166766 0.004729811 0.2692891625e-01 0.1704923881e+00 0.2692891625e-01 -0.8196641397e-01 -0.5264162591e+00 -0.8196641397e-01 0.1106503602e+01 -0.6903490871e+00 -0.21300102924465e+03 0.2695482025e-01 0.1707027358e+00 0.2695482025e-01 -0.8198347398e-01 -0.5266410014e+00 -0.8198347398e-01 0.1106622057e+01 -0.6906079493e+00 -0.21300104557300e+03 8 -212.310465591 0.0000 0.2695251395e-01 0.1706882307e+00 0.2695251395e-01 -0.8197987041e-01 -0.5266207571e+00 -0.8197987041e-01 0.1106613419e+01 -0.6905804979e+00 -0.21300104608895e+03 PT132S 2010-05-13T22:28:31.000 -15.53888 -11.24440 -11.24357 -11.21296 -11.20984 -1.19876 -1.02229 -0.96338 -0.84334 -0.80504 -0.65358 -0.62260 -0.61000 -0.56728 -0.55194 -0.53084 -0.50917 -0.48631 -0.48121 -0.47158 -0.36001 0.22564 0.25895 0.26597 0.28440 0.31235 0.31489 0.32073 0.33035 0.34195 0.34811 0.36938 0.41697 0.42513 0.43178 0.46944 0.70678 0.73215 0.74932 0.76746 0.77504 0.80652 0.81167 0.90855 0.92764 0.94562 0.97080 1.04361 1.07929 1.13104 1.14648 1.15446 1.16896 1.17856 1.18462 1.19220 1.21885 1.22436 1.24386 1.25342 1.27034 1.30259 1.35390 1.51197 1.60943 1.69571 1.72040 1.82468 1.86319 1.92246 1.99042 2.13034 2.18533 2.25821 2.27943 2.29578 2.30619 2.39381 2.40480 2.50291 2.53501 2.55439 2.63848 2.65184 2.68005 2.72489 2.77755 2.81604 2.96678 3.00013 3.11733 3.20160 4.33261 4.62569 4.63343 4.82725 4.88799 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 -0.687682 0.323541 -0.117886 0.156873 0.133846 -0.119660 0.159844 0.164703 -0.474985 0.156301 0.149014 0.175767 -0.491867 0.159693 0.162601 0.149899 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4640 0.9528 0.4030 1.1338 -33.9637 -36.6053 -32.4877 -1.3773 -0.0049 -0.6196 0.3885 -2.2530 1.8645 -1.3773 -0.0049 -0.6196 1.9590 1.4114 2.7755 0.5100 -1.8866 -1.3418 -0.1930 -1.5764 0.1686 -0.2355 -648.5865 -130.0423 -73.0224 -4.9053 -0.1254 -3.6049 -1.8454 -0.6548 -1.4144 -128.0301 -121.2338 -34.4825 -1.4029 1.2558 -0.5509 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL226 CPYE 2010-05-13T00:00:00.000 1 NHEt2_C1_4 0 1 H1N1=1.02130514 C1N=1.46140215 H1AC=1.09666109 H1BC=1.10304135 C2N=1.46302491 H2AC=1.09647666 H2BC=1.09600169 C3C=1.5216659 H3AC=1.09404262 H3BC=1.09491765 H3CC=1.09196084 C4C=1.53008398 H4AC=1.0947589 H4BC=1.09279205 H4CC=1.09520657 C1NH=108.73818512 H1ACN=107.10337688 H1BCN=113.91374479 C2NH=108.85246947 H2ACN=107.15369605 H2BCN=107.18503321 C3CN=109.99264147 H3ACC=111.01473899 H3BCC=110.74804233 H3CCC=110.05176625 C4CN=116.35316252 H4ACC=110.70001623 H4BCC=111.76317943 H4CCC=110.51926115 C1NHX=117.34181055 H1ACNH=177.61838329 H1BCNH=60.04847271 H2ACNH=-182.34523017 H2BCNH=63.63741871 C3CNH=-63.18131485 H3ACCN=182.42600052 H3BCCN=62.77353843 H3CCCN=-56.75462098 C4CNH=-59.08293721 H4ACCN=-182.87814337 H4BCCN=-62.7099792 H4CCCN=57.6892508 Version=AM64L-G03RevD.02 State=1-A HF=-212.3104656 MP2=-213.0010461 RMSD=4.024e-09 RMSF=7.258e-06 Thermal=0. Dipole=-0.3842321,0.0188414,0.1758794 PG=C01 [X(C4H11N1)] 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 Gaussian 03 42 C1[X(C4H11N)] RMP2-FC 6-31G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:;0,0,1.0213;-.6356,-1.2293,-.4695;-.6601,-1.1818,-1.5648;-1.6805,-1.3478,-.1364;-.6359,1.2299,-.4728;-.583,1.2209,-1.5679;-.0123,2.0664,-.1374;.1765,-2.4372,-.0256;-.2615,-3.3653,-.4048;.2065,-2.5043,1.0668;1.2025,-2.3527,-.3895;-2.0805,1.4628,-.0256;-2.4467,2.4289,-.3876;-2.7518,.6881,-.4042;-2.1482,1.4663,1.0675; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=3,8=1,10=2,19=11,30=-1/1 9/15=3,16=-3/6 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10 10/6=2,21=1/2 8/6=4,8=1,10=2,19=11,30=-1/11,4 10/5=1,20=4/2 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12 6/7=2,8=2,9=2,10=2/1 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16 1/10=4,30=1,46=1/3 99//99 NHEt2_C1_4 Z-Matrix taken from the checkpoint file: NHEt2_C1_4.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,7,H2AC,1,H2ACN,2,H2ACNH,0 H,7,H2BC,1,H2BCN,2,H2BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 H,10,H3CC,4,H3CCC,1,H3CCCN,0 C,7,C4C,1,C4CN,2,C4CNH,0 H,14,H4AC,7,H4ACC,1,H4ACCN,0 H,14,H4BC,7,H4BCC,1,H4BCCN,0 H,14,H4CC,7,H4CCC,1,H4CCCN,0 Variables: H1N1=1.02130514 C1N=1.46140215 H1AC=1.09666109 H1BC=1.10304135 C2N=1.46302491 H2AC=1.09647666 H2BC=1.09600169 C3C=1.5216659 H3AC=1.09404262 H3BC=1.09491765 H3CC=1.09196084 C4C=1.53008398 H4AC=1.0947589 H4BC=1.09279205 H4CC=1.09520657 C1NH=108.73818512 H1ACN=107.10337688 H1BCN=113.91374479 C2NH=108.85246947 H2ACN=107.15369605 H2BCN=107.18503321 C3CN=109.99264147 H3ACC=111.01473899 H3BCC=110.74804233 H3CCC=110.05176625 C4CN=116.35316252 H4ACC=110.70001623 H4BCC=111.76317943 H4CCC=110.51926115 C1NHX=117.34181055 H1ACNH=177.61838329 H1BCNH=60.04847271 H2ACNH=-182.34523017 H2BCNH=63.63741871 C3CNH=-63.18131485 H3ACCN=182.42600052 H3BCCN=62.77353843 H3CCCN=-56.75462098 C4CNH=-59.08293721 H4ACCN=-182.87814337 H4BCCN=-62.7099792 H4CCCN=57.6892508 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) 0.00528 0.00665 0.00849 0.00888 0.11140 0.11784 0.11869 0.12321 0.15008 0.15806 0.17099 0.17691 0.19179 0.21315 0.24039 0.25095 0.25902 0.27637 0.31666 0.31840 0.31976 0.32072 0.33041 0.33808 0.34152 0.34955 0.35885 0.35964 0.36594 0.36778 0.36825 0.37103 0.37303 0.37530 0.39424 0.40231 0.41876 0.42513 0.44665 0.48085 0.49475 1.01936 Angle between quadratic step and forces= 68.88 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.000574 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.273240e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.021305 0.000000 1.461402 2.034133 0.000000 2.069067 2.918977 1.096661 0.000000 2.158534 2.445577 1.103041 1.763319 0.000000 1.463025 2.036947 2.459195 2.647506 2.801571 0.000000 2.070980 2.921415 2.685730 2.403962 3.138841 1.096477 0.000000 2.071034 2.369148 3.370596 3.606692 3.800007 1.096002 1.756998 0.000000 2.443721 2.658421 1.521666 2.155226 2.155748 3.782494 4.041959 4.508982 0.000000 3.399610 3.664329 2.169423 2.504407 2.481045 4.610863 4.742303 5.443998 1.094043 0.000000 2.729840 2.513166 2.166743 3.070080 2.519043 4.125959 4.630568 4.731720 1.094918 1.768079 0.000000 2.670789 2.995309 2.155752 2.494338 3.063604 4.027616 4.165065 4.590027 1.091961 1.780158 1.770891 0.000000 2.543422 2.750324 3.087426 3.373530 2.841096 1.530084 2.163296 2.157428 4.505986 5.173266 4.707557 5.046683 0.000000 3.469300 3.724363 4.082773 4.196974 3.861819 2.173441 2.515051 2.473934 5.539920 6.192521 5.787099 6.015023 1.094759 0.000000 2.865188 3.174601 2.856361 3.036205 2.316110 2.185236 2.518266 3.078317 4.299468 4.757207 4.594172 4.988322 1.092792 1.767409 0.000000 2.811472 2.601320 3.452029 4.019459 3.096335 2.171501 3.074995 2.524700 4.672927 5.391773 4.616236 5.285377 1.095207 1.770091 1.770911 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:-.0814,-.6923,.2054;-.0973,-.6614,1.2262;-.9457,.3674,-.3099;-.8753,.3377,-1.4039;-.6411,1.382,-.0025;1.3074,-.6159,-.2482;1.2952,-.6939,-1.3418;1.8189,-1.5116,.1225;-2.3845,.12,.1192;-3.0535,.8809,-.2936;-2.475,.1524,1.2099;-2.7124,-.8647,-.2202;2.0924,.6278,.1739;3.1298,.5659,-.1703;1.6574,1.5411,-.2395;2.1056,.7215,1.265; 12.8056793 2.4056257 2.2338918 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -212.310465591 0.0000 0.2695251388e-01 0.1706882305e+00 0.2695251388e-01 -0.8197987037e-01 -0.5266207572e+00 -0.8197987037e-01 0.1106613419e+01 -0.6905804979e+00 -0.21300104608896e+03 0.2695251388e-01 0.1706882305e+00 0.2695251388e-01 -0.8197987037e-01 -0.5266207572e+00 -0.8197987037e-01 0.1564987705e+01 -0.6905804979e+00 -0.21300104608896e+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT389.500S 2010-05-13T22:36:36.000 -15.53888 -11.24440 -11.24357 -11.21296 -11.20984 -1.19876 -1.02229 -0.96338 -0.84334 -0.80504 -0.65358 -0.62260 -0.61000 -0.56728 -0.55194 -0.53084 -0.50917 -0.48631 -0.48121 -0.47158 -0.36001 0.22564 0.25895 0.26597 0.28440 0.31235 0.31489 0.32073 0.33035 0.34195 0.34811 0.36938 0.41697 0.42513 0.43178 0.46944 0.70678 0.73215 0.74932 0.76746 0.77504 0.80652 0.81167 0.90855 0.92764 0.94562 0.97080 1.04361 1.07929 1.13104 1.14648 1.15446 1.16896 1.17856 1.18462 1.19220 1.21885 1.22436 1.24386 1.25342 1.27034 1.30259 1.35390 1.51197 1.60943 1.69571 1.72040 1.82468 1.86319 1.92246 1.99042 2.13034 2.18533 2.25821 2.27943 2.29578 2.30619 2.39381 2.40480 2.50291 2.53501 2.55439 2.63848 2.65184 2.68005 2.72489 2.77755 2.81604 2.96678 3.00013 3.11733 3.20160 4.33261 4.62569 4.63343 4.82725 4.88799 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 -0.687682 0.323541 -0.117886 0.156873 0.133846 -0.119660 0.159844 0.164703 -0.474985 0.156301 0.149014 0.175767 -0.491867 0.159693 0.162601 0.149899 0.00000 57.430 -1.739 45.384 -0.247 -0.600 46.354 41.272 -1.394 40.463 -0.214 -0.807 43.040 -2.9958 -1.2399 -1.1757 -0.0005 0.0003 0.0004 81.9183 136.5224 233.5373 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 81.9183 136.5224 233.5373 268.1285 322.0066 365.3031 511.5486 781.3480 807.2674 843.5455 917.1251 958.0556 1077.2679 1102.4804 1127.8794 1172.8585 1220.9930 1272.8670 1331.4321 1375.6707 1415.5890 1436.2387 1463.7570 1471.9953 1522.5256 1547.8929 1556.8895 1558.7605 1564.1490 1568.9604 1586.5917 3032.1687 3099.5593 3100.6961 3105.1666 3125.3616 3150.4326 3184.6193 3188.2821 3202.5311 3213.8553 3511.2636 1.9035 1.9892 1.4304 1.1087 1.5823 2.5292 2.4251 1.2445 1.3960 1.1861 1.3679 1.8732 2.3926 1.5430 1.8126 1.9343 2.8015 1.8551 1.2038 1.1640 1.2739 1.3156 1.2701 1.3227 1.1919 1.0781 1.0490 1.0550 1.0527 1.0712 1.0936 1.0693 1.0600 1.0378 1.0372 1.0929 1.1057 1.1027 1.1021 1.1025 1.1035 1.0739 0.0075 0.0218 0.0460 0.0470 0.0967 0.1989 0.3739 0.4477 0.5360 0.4973 0.6779 1.0130 1.6359 1.1050 1.3586 1.5677 2.4608 1.7708 1.2573 1.2979 1.5040 1.5989 1.6034 1.6886 1.6279 1.5219 1.4981 1.5102 1.5174 1.5536 1.6220 5.7924 6.0000 5.8785 5.8924 6.2895 6.4657 6.5892 6.6008 6.6621 6.7152 7.8011 0.4835 1.0467 0.7527 0.2813 4.6930 2.7274 0.5520 67.7164 28.6954 2.1636 19.4264 1.1561 7.0586 6.1034 2.4957 20.1640 39.5405 3.7319 0.5660 5.4795 12.8147 2.2669 8.4185 13.1919 18.3739 2.6951 9.1514 2.8143 3.7136 6.1867 3.8592 58.3121 31.6331 22.5933 16.3391 25.7112 18.6488 31.7348 33.9366 32.5787 21.7595 0.2971 0.00 0.01 0.07 0.03 -0.06 0.07 0.04 0.09 0.17 0.21 0.33 0.17 -0.05 0.04 0.44 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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 140.93288 750.21698 807.89107 1.0 0.0021 -9.0E-4 -0.0021 1.0 0.00151 9.1E-4 -0.00151 1.0 asymmetric 1 0.61457 0.11545 0.10721 12.80568 2.40563 2.23389 403829.6 117.86 196.42 336.01 385.78 463.30 525.59 736.00 1124.18 1161.48 1213.67 1319.54 1378.43 1549.95 1586.22 1622.76 1687.48 1756.73 1831.37 1915.63 1979.28 2036.71 2066.42 2106.02 2117.87 2190.57 2227.07 2240.01 2242.71 2250.46 2257.38 2282.75 4362.61 4459.57 4461.20 4467.64 4496.69 4532.76 4581.95 4587.22 4607.72 4624.02 5051.92 0.153811 0.160517 0.161461 0.123818 -212.847236 -212.840529 -212.839585 -212.877228 100.726 23.017 79.227 0.000 0.000 0.000 0.889 2.981 38.784 0.889 2.981 25.949 98.948 17.055 14.494 1 0.600 1.962 3.844 2 0.614 1.917 2.852 3 0.654 1.790 1.852 4 0.673 1.732 1.608 5 0.707 1.631 1.300 6 0.739 1.544 1.099 7 0.867 1.224 0.630 0.111643e-56 -56.952168 -131.137214 0.624655e+14 13.795640 31.765635 0.434485e-69 -69.362025 -159.711966 1 0.251326e+01 0.400237 0.921579 2 0.149078e+01 0.173412 0.399296 3 0.842057e+00 -0.074659 -0.171908 4 0.721465e+00 -0.141785 -0.326471 5 0.583083e+00 -0.234270 -0.539426 6 0.499969e+00 -0.301057 -0.693209 7 0.317978e+00 -0.497603 -1.145774 0.243099e+02 1.385783 3.190883 1 0.306251e+01 0.486077 1.119235 2 0.207239e+01 0.316472 0.728703 3 0.147932e+01 0.170061 0.391580 4 0.137779e+01 0.139182 0.320479 5 0.126811e+01 0.103155 0.237524 6 0.120708e+01 0.081738 0.188208 7 0.109255e+01 0.038439 0.088510 0.100000e+01 0.000000 0.000000 0.245603e+08 7.390235 17.016644 0.104622e+06 5.019622 11.558108 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4640 0.9528 0.4030 1.1338 -33.9637 -36.6053 -32.4877 -1.3773 -0.0049 -0.6196 0.3885 -2.2530 1.8645 -1.3773 -0.0049 -0.6196 1.9590 1.4114 2.7755 0.5100 -1.8866 -1.3418 -0.1930 -1.5764 0.1686 -0.2355 -648.5864 -130.0423 -73.0224 -4.9053 -0.1254 -3.6049 -1.8454 -0.6548 -1.4144 -128.0301 -121.2338 -34.4825 -1.4029 1.2558 -0.5509 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL226 CPYE 2010-05-13T00:00:00.000 1 NHEt2_C1_4 0 1 H1N1=1.02130514 C1N=1.46140215 H1AC=1.09666109 H1BC=1.10304135 C2N=1.46302491 H2AC=1.09647666 H2BC=1.09600169 C3C=1.5216659 H3AC=1.09404262 H3BC=1.09491765 H3CC=1.09196084 C4C=1.53008398 H4AC=1.0947589 H4BC=1.09279205 H4CC=1.09520657 C1NH=108.73818512 H1ACN=107.10337688 H1BCN=113.91374479 C2NH=108.85246947 H2ACN=107.15369605 H2BCN=107.18503321 C3CN=109.99264147 H3ACC=111.01473899 H3BCC=110.74804233 H3CCC=110.05176625 C4CN=116.35316252 H4ACC=110.70001623 H4BCC=111.76317943 H4CCC=110.51926115 C1NHX=117.34181055 H1ACNH=177.61838329 H1BCNH=60.04847271 H2ACNH=-182.34523017 H2BCNH=63.63741871 C3CNH=-63.18131485 H3ACCN=182.42600052 H3BCCN=62.77353843 H3CCCN=-56.75462098 C4CNH=-59.08293721 H4ACCN=-182.87814337 H4BCCN=-62.7099792 H4CCCN=57.6892508 Version=AM64L-G03RevD.02 State=1-A HF=-212.3104656 MP2=-213.0010461 RMSD=7.040e-10 RMSF=7.260e-06 ZeroPoint=0.1538106 Thermal=0.1605169 Dipole=-0.3842321,0.0188414,0.1758794 DipoleDeriv=-0.7114688,0.0780715,-0.0334911,0.0756266,-0.7411928,0.003512,-0.0137034,0.0159158,-0.1960687,0.2909604,-0.0344593,0.0936693,-0.002969,0.0788955,0.0127476,-0.0207961,0.0014074,-0.023647,0.3416629,0.0821869,-0.0450113,0.0751593,0.4922672,0.0461876,-0.0424313,0.1811628,0.2316182,0.0294979,-0.0137101,-0.0116748,0.0127076,0.0040238,0.0498601,-0.0188561,0.0080333,-0.1542002,-0.2226954,-0.0728447,0.0349276,-0.013889,-0.0752845,-0.0107007,0.0631924,-0.0154388,-0.0031099,0.4207056,-0.1508686,-0.0257128,-0.1279612,0.4984383,-0.0458774,-0.0007677,-0.1697841,0.2386094,0.0012006,0.0462539,0.0170759,0.0207769,0.0361858,-0.0337103,0.0303665,0.0257405,-0.1551922,-0.0631925,-0.0579348,-0.0258736,-0.0638846,-0.1414505,-0.0262106,-0.0336586,-0.0662865,0.0428702,0.055032,0.0422255,-0.0093864,0.0503437,-0.0226813,0.0170204,0.0116964,0.0016976,0.1039413,0.0206911,-0.0703567,-0.0372199,-0.0319191,-0.127631,-0.0430999,-0.0351562,-0.0580374,0.039589,0.0446676,0.0245622,0.0061203,0.0104467,0.0443394,-0.020264,-0.019745,0.0330084,-0.1532699,-0.1009287,0.0264738,0.0435373,-0.0259612,0.0601665,0.0176781,0.051145,0.0157007,0.0376852,-0.1219987,0.0929097,0.0354001,0.0405882,-0.0240379,0.0084893,0.0337936,0.0296096,0.0726824,0.0129923,0.0875982,-0.0112592,0.0885563,-0.1168764,0.054688,-0.0174458,0.0603845,0.0426124,-0.0202468,-0.0780977,-0.0163879,-0.1044496,-0.0275463,-0.0495297,-0.0215676,-0.0564641,0.0259328,0.0231206,-0.0020098,-0.0147135,-0.0031715,0.0623842,0.0192095,0.033934,-0.0066496,-0.1500529 Polar=46.0684666,-3.2210309,56.7708379,0.7400705,-0.1927124,46.3284332 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 Gaussian 03 13-May-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RMP2-FC 6-31+G(d) FOpt #N mp2/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.0814,-.6923,.2054;-.0973,-.6614,1.2262;-.9457,.3674,-.3099;-.8753,.3377,-1.4039;-.6411,1.382,-.0025;1.3074,-.6159,-.2482;1.2952,-.6939,-1.3418;1.8189,-1.5116,.1225;-2.3845,.12,.1192;-3.0535,.8809,-.2936;-2.475,.1524,1.2099;-2.7124,-.8647,-.2202;2.0924,.6278,.1739;3.1298,.5659,-.1703;1.6574,1.5411,-.2395;2.1056,.7215,1.265; mem=1Gb rwf=/globalscratch/cpye/ NoSave chk=NHEt2_C1_4 #N mp2/6-31+g* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,18=40,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=2/1 9/15=2,16=-3/6 10/5=1/2 6/7=2,8=2,9=2,10=2/1 7/12=2/1,2,3,16 1/18=40/3(3) 2/29=3/2 6/7=2,8=2,9=2,10=2/1 99//99 2/29=3/2 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 8/6=4,10=2/1 9/15=2,16=-3/6 10/5=1/2 7/12=2/1,2,3,16 1/18=40/3(-8) 2/29=3/2 6/7=2,8=2,9=2,10=2/1 99//99 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 52 100 Berny optimization. local minimum Step number 3 out of a maximum of 52 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00534 0.00605 0.00854 0.00885 0.11139 0.11784 0.11869 0.12321 0.15010 0.15808 0.17099 0.17690 0.19177 0.21322 0.24038 0.25095 0.25902 0.27626 0.31666 0.31841 0.31976 0.32072 0.33040 0.33808 0.34151 0.34955 0.35883 0.35963 0.36594 0.36778 0.36825 0.37103 0.37303 0.37529 0.39423 0.40230 0.41875 0.42512 0.44661 0.48085 0.49475 1.01935 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000407 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.226187e-09 Optimization completed. -- Stationary point found. 1 12.8056793 2.4056257 2.2338918 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 -15.54671 -11.24796 -11.24709 -11.21593 -11.21244 -1.20374 -1.02545 -0.96647 -0.84644 -0.80847 -0.65725 -0.62595 -0.61294 -0.57017 -0.55488 -0.53352 -0.51162 -0.48902 -0.48422 -0.47469 -0.36346 0.08610 0.09096 0.09391 0.09991 0.11358 0.12484 0.12750 0.13493 0.15014 0.15749 0.16307 0.16842 0.19584 0.20866 0.23100 0.23758 0.25372 0.29878 0.32793 0.34044 0.34941 0.37119 0.37275 0.39242 0.40054 0.41187 0.42733 0.43805 0.45439 0.46089 0.48347 0.49552 0.50845 0.52390 0.55237 0.82575 0.84908 0.88173 0.88366 0.89874 0.91416 0.94336 0.98422 0.99494 1.00545 1.03119 1.15950 1.18079 1.18874 1.19985 1.22511 1.23763 1.27136 1.29887 1.31557 1.34017 1.35175 1.36916 1.38886 1.40647 1.40988 1.45293 1.53758 1.65764 1.71009 1.74741 1.86626 1.88315 1.93452 2.01058 2.14490 2.21311 2.27715 2.29769 2.31469 2.34014 2.41449 2.42033 2.52105 2.57248 2.58049 2.65860 2.67546 2.69475 2.74997 2.80373 2.83402 3.00727 3.06441 3.14013 3.21968 4.48859 4.67786 4.68448 4.88227 4.92833 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 -0.581507 0.382303 -0.175669 0.180450 0.160981 -0.233502 0.184454 0.188021 -0.667398 0.189005 0.178806 0.209195 -0.582443 0.193718 0.188877 0.184711 0.00000 0.5060 1.0237 0.3895 1.2065 -34.3308 -37.2768 -32.7791 -1.4969 0.0182 -0.6301 0.4647 -2.4812 2.0165 -1.4969 0.0182 -0.6301 2.2131 2.1648 2.7269 0.7603 -1.8233 -1.4592 -0.1973 -1.6154 0.1517 -0.2647 -658.0978 -136.2556 -75.4354 -5.3033 0.0788 -4.4070 -1.8247 -0.5777 -1.4895 -130.6904 -123.0887 -35.6688 -1.4491 1.3665 -0.6527 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0.2788321052e-01 0.1739910995e+00 0.2788321052e-01 -0.8331973078e-01 -0.5320511075e+00 -0.8331973078e-01 0.1108944327e+01 -0.6986905691e+00 -0.21301328148243e+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 -0.001911148 0.000095222 0.001193916 0.001522878 0.000058063 0.001002766 -0.000096208 -0.002289407 -0.001825699 0.000376350 0.000358356 -0.000432376 0.000117138 0.000680081 0.000874045 -0.000217899 0.002184847 -0.001173013 0.000209303 -0.000240135 -0.000426008 0.000297189 -0.000070068 0.000291779 -0.000095143 0.000309370 0.000274123 -0.000361143 -0.000511043 -0.000305733 -0.000045429 -0.000037060 0.000642639 0.000713248 -0.000096445 -0.000346646 0.000017244 -0.000892814 0.000180823 0.000093304 0.000682416 -0.000396906 -0.000501060 -0.000259340 -0.000237057 -0.000118624 0.000027956 0.000683349 0.002289407 0.000782522 0.2789916044e-01 0.1741456115e+00 0.2789916044e-01 -0.8331307343e-01 -0.5321496457e+00 -0.8331307343e-01 0.1109028373e+01 -0.6987757926e+00 -0.21301337304962e+03 9 -212.314590345 0.0000 0.2789987978e-01 0.1741509320e+00 0.2789987978e-01 -0.8331370690e-01 -0.5321558923e+00 -0.8331370690e-01 0.1109031420e+01 -0.6987833061e+00 -0.21301337365096e+03 PT159.600S 2010-05-13T22:42:11.000 -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 ./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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CL226 CPYE 2010-05-13T00:00:00.000 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=4.468e-09 RMSF=2.796e-06 Thermal=0. Dipole=-0.4348581,0.0232229,0.1572555 PG=C01 [X(C4H11N1)] 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 42 C1[X(C4H11N)] 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; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/6-31+G(d) Freq 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3 2/14=103,40=1/2 3/5=1,6=6,7=11,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3 4/5=1,7=1/1 5/5=2,38=6/2 8/6=3,8=1,10=2,19=11,30=-1/1 9/15=3,16=-3/6 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10 10/6=2,21=1/2 8/6=4,8=1,10=2,19=11,30=-1/11,4 10/5=1,20=4/2 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12 6/7=2,8=2,9=2,10=2/1 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16 1/10=4,30=1,46=1/3 99//99 NHEt2_C1_4 Z-Matrix taken from the checkpoint file: NHEt2_C1_4.chk Charge = 0 Multiplicity = 1 N H,1,H1N1 X,1,1.,2,90. C,1,C1N,2,C1NH,3,C1NHX,0 H,4,H1AC,1,H1ACN,2,H1ACNH,0 H,4,H1BC,1,H1BCN,2,H1BCNH,0 C,1,C2N,2,C2NH,3,-C1NHX,0 H,7,H2AC,1,H2ACN,2,H2ACNH,0 H,7,H2BC,1,H2BCN,2,H2BCNH,0 C,4,C3C,1,C3CN,2,C3CNH,0 H,10,H3AC,4,H3ACC,1,H3ACCN,0 H,10,H3BC,4,H3BCC,1,H3BCCN,0 H,10,H3CC,4,H3CCC,1,H3CCCN,0 C,7,C4C,1,C4CN,2,C4CNH,0 H,14,H4AC,7,H4ACC,1,H4ACCN,0 H,14,H4BC,7,H4BCC,1,H4BCCN,0 H,14,H4CC,7,H4CCC,1,H4CCCN,0 Variables: 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 Recover connectivity data from disk. Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 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