Gaussian 03 6-Jun-2011 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 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.1306,0,-.2288;-1.1306,0,-.2288;1.4314,1.4079,-1.2218;1.4314,.9834,1.1859;-1.4314,-1.4079,-1.2218;-1.4314,-.9834,1.1859;1.0515,1.3502,-2.1741;1.0515,.6035,2.061;-1.0515,-1.3502,-2.1741;-1.0515,-.6035,2.061;.9797,2.6558,-.552;.9797,2.3851,.9833;1.6598,3.4729,-.7996;-.0221,2.9548,-.8744;1.6598,3.0683,1.4953;-.0221,2.5558,1.3885;-.9797,-2.6558,-.552;-.9797,-2.3851,.9833;-1.6598,-3.4729,-.7996;.0221,-2.9548,-.8744;-1.6598,-3.0683,1.4953;.0221,-2.5558,1.3885; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-23418.inp -scrdir=/nqs/cpye/ mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_C2_5.chk #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 PEtAm2_bis_C2_5 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 41 100 Berny optimization. local minimum Step number 6 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00538 0.01027 0.04196 0.06178 0.09881 0.23671 0.29716 0.46364 0.48366 0.51259 0.54412 0.60260 0.68161 0.69536 0.70091 0.75995 0.83477 0.83871 0.92803 0.93103 0.94859 0.94998 1.03917 1.04454 1.14941 1.15282 1.16796 1.72780 4.21736 9.29091 51.02997 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000021 0.000319 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.930359e-09 Optimization completed. -- Stationary point found. 1 2.0790928 0.6995263 0.6581822 -78.96985 -78.96976 -15.28042 -15.28041 -15.27743 -15.27742 -11.07827 -11.07827 -11.07666 -11.07666 -7.28458 -7.28276 -5.10732 -5.10705 -5.10602 -5.10569 -5.10406 -5.10393 -1.17387 -1.16210 -1.07477 -1.06948 -0.93844 -0.92593 -0.77149 -0.76906 -0.76428 -0.69212 -0.64325 -0.61373 -0.59630 -0.59550 -0.52527 -0.51831 -0.49407 -0.49054 -0.47980 -0.45542 -0.45536 -0.45232 -0.43890 -0.35160 -0.34487 -0.31713 -0.30581 -0.29761 -0.18168 0.34598 0.35672 0.42660 0.50294 0.51923 0.58411 0.58609 0.60658 0.61162 0.61198 0.63469 0.68183 0.69386 0.70132 0.71940 0.73480 0.74274 0.75828 0.76161 0.78492 0.78759 0.81644 0.82200 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.502716 0.502716 -0.473229 -0.473516 -0.473229 -0.473516 0.141138 0.138320 0.141138 0.138320 -0.030621 -0.031529 0.065908 0.048582 0.066603 0.045627 -0.030621 -0.031529 0.065908 0.048582 0.066603 0.045627 0.00000 0.0000 0.0000 -0.0104 0.0104 -85.6920 -66.3692 -64.7205 -4.7685 0.0000 0.0000 -13.4314 5.8914 7.5401 -4.7685 0.0000 0.0000 0.0000 0.0000 -4.5393 0.0000 0.0000 0.7331 0.0000 0.0000 1.4149 1.7718 -721.4286 -1261.7102 -385.1258 -336.2547 0.0000 -275.9204 0.0000 0.0000 0.0000 -335.2459 -204.5236 -286.3277 0.0000 0.0000 -109.5085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:.947,.6186,-.3889;-.947,-.6186,-.3889;.3614,2.0536,-1.2037;.79,1.4713,1.1261;-.3614,-2.0536,-1.2037;-.79,-1.4713,1.1261;-.0175,1.8766,-2.1422;.7896,.8852,1.9676;.0175,-1.8766,-2.1422;-.7896,-.8852,1.9676;-.6408,2.7741,-.3733;-.3614,2.4079,1.1164;-.5431,3.8498,-.5301;-1.6658,2.4964,-.6358;-.1172,3.3006,1.6951;-1.2575,1.9654,1.5632;.6408,-2.7741,-.3733;.3614,-2.4079,1.1164;.5431,-3.8498,-.5301;1.6658,-2.4964,-.6358;.1172,-3.3006,1.6951;1.2575,-1.9654,1.5632; 2.0383279 0.7143246 0.6693270 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 4.68D+02 ExpMxC= 4.68D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 : IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A) (A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 15 7 7 7 7 1 1 1 1 6 6 1 1 1 1 6 6 1 1 1 1 -0.000339186 -0.000548019 -0.000446635 0.000339186 -0.000548019 0.000446635 0.000763845 0.000307015 -0.000141355 -0.000375806 0.000286731 0.000029527 -0.000763845 0.000307015 0.000141355 0.000375806 0.000286731 -0.000029527 -0.000279585 0.000242364 0.000082929 0.000603262 0.000021705 -0.000051138 0.000279585 0.000242364 -0.000082929 -0.000603262 0.000021705 0.000051138 -0.000198937 -0.000368622 0.000147200 0.000382148 -0.000286893 -0.000119228 0.000034412 0.000077848 -0.000002243 0.000028994 0.000056753 0.000045456 -0.000128497 0.000054645 -0.000005817 -0.000105270 0.000156473 -0.000052344 0.000198937 -0.000368622 -0.000147200 -0.000382148 -0.000286893 0.000119228 -0.000034412 0.000077848 0.000002243 -0.000028994 0.000056753 -0.000045456 0.000128497 0.000054645 0.000005817 0.000105270 0.000156473 0.000052344 0.000763845 0.000278446 8 -1045.44461369 0.0000 PT93.800S Mon Jun 6 21:01:58 2011 1-A. -78.96947 -78.96938 -15.27986 -15.27986 -15.27763 -15.27762 -11.07959 -11.07959 -11.07656 -11.07656 -7.28419 -7.28237 -5.10698 -5.10661 -5.10576 -5.10523 -5.10367 -5.10361 -1.17449 -1.16208 -1.07487 -1.06901 -0.93840 -0.92664 -0.77136 -0.77017 -0.76460 -0.69172 -0.64455 -0.61402 -0.59732 -0.59599 -0.52612 -0.51695 -0.49406 -0.49278 -0.48086 -0.45640 -0.45561 -0.45056 -0.43932 -0.34998 -0.34400 -0.32089 -0.30360 -0.29724 -0.18180 0.34683 0.35863 0.42289 0.50628 0.51751 0.58489 0.58717 0.60598 0.61142 0.61292 0.63408 0.68129 0.69354 0.70134 0.71976 0.73475 0.74129 0.76122 0.76294 0.78548 0.78623 0.81769 0.81868 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.502809 0.502809 -0.470151 -0.477266 -0.470151 -0.477266 0.141143 0.141344 0.141143 0.141344 -0.031781 -0.030742 0.066345 0.048752 0.066694 0.042853 -0.031781 -0.030742 0.066345 0.048752 0.066694 0.042853 0.00000 55.870 18.282 67.259 0.000 0.000 58.335 52.435 7.238 48.234 0.000 0.000 49.818 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.2426 0.2426 -75.6238 -76.4940 -64.7192 -10.7704 0.0000 0.0000 -3.3448 -4.2150 7.5598 -10.7704 0.0000 0.0000 0.0000 0.0000 -5.5756 0.0000 0.0000 -0.7965 0.0000 0.0000 5.4915 1.4435 -309.4225 -1608.4123 -395.3032 9.5738 0.0000 -33.6440 0.0000 0.0000 0.0000 -344.0022 -130.0988 -352.6043 0.0000 0.0000 -9.5987 (B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) (B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) (B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A) (B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A) GINC-CL321 CPYE 2011-06-06T00:00:00.000 1 PEtAm2_bis_C2_5 0 1 P1X=1.13116892 N1P=1.75100836 N2P=1.74557926 H1CN=1.02748352 H2CN=1.0254213 C1N=1.48767656 C2N=1.48429508 H1AC=1.09143036 H1BC=1.0938869 H2AC=1.0915424 H2BC=1.09469911 N1PX=99.68158187 N2PX=101.05863048 H1CNP=114.02668482 H2CNP=115.66417817 C1NP=111.25592632 C2NP=111.85929634 H1ACN=109.68604893 H1BCN=111.98382102 H2ACN=109.8190661 H2BCN=112.16571255 N1PXX=151.83469076 N2PXX=-117.82865213 H1CNPX=-58.42520701 H2CNPX=63.41005861 C1NPX=66.91917744 C2NPX=-65.63080271 H1ACNP=145.42320912 H1BCNP=-95.3926022 H2ACNP=-144.77638019 H2BCNP=96.00798129 Version=AM64L-G03RevD.02 State=1-A HF=-1045.4446137 RMSD=5.121e-09 RMSF=1.755e-06 Thermal=0. Dipole=0.,0.0954294,0. PG=C02 [X(C4H12N4P2)] 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N2P 1 N2PX 2 N2PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N2P 1 N2PX 4 N2PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H2CN 3 H2CNP 1 H2CNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H2CN 5 H2CNP 1 H2CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C2N 3 C2NP 1 C2NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H2AC 7 H2ACN 3 H2ACNP 0 15 H2BC 7 H2BCN 3 H2BCNP 0 8 C1N 5 C1NP 1 C1NPX 0 9 C2N 5 C2NP 1 C2NPX 0 20 H1AC 8 H1ACN 5 H1ACNP 0 20 H1BC 8 H1BCN 5 H1BCNP 0 21 H2AC 9 H2ACN 5 H2ACNP 0 21 H2BC 9 H2BCN 5 H2BCNP 0 Gaussian 03 31 C2[X(C4H12N4P2)] 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 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:1.1312,0,0;-1.1312,0,0;1.4256,-.8147,-1.5217;1.466,1.515,-.7998;-1.4256,-.8147,1.5217;-1.466,1.515,.7998;1.0116,-1.7533,-1.5807;1.1452,2.3565,-.3094;-1.0116,-1.7533,1.5807;-1.1452,2.3565,.3094;.9805,.0156,-2.673;1.0141,1.5053,-2.2136;1.6506,-.1412,-3.5202;-.0295,-.2469,-3.001;1.7068,2.084,-2.8275;.022,1.9521,-2.3331;-.9805,.0156,2.673;-1.0141,1.5053,2.2136;-1.6506,-.1412,3.5202;.0295,-.2469,3.001;-1.7068,2.084,2.8275;-.022,1.9521,2.3331; 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 PEtAm2_bis_C2_5 Z-Matrix taken from the checkpoint file: PEtAm2_bis_C2_5.chk Charge = 0 Multiplicity = 1 X X,1,1. P,1,P1X,2,90. X,1,1.,3,90.,2,180.,0 P,1,P1X,2,90.,3,180.,0 N,3,N1P,1,N1PX,2,N1PXX,0 N,3,N2P,1,N2PX,2,N2PXX,0 N,5,N1P,1,N1PX,4,N1PXX,0 N,5,N2P,1,N2PX,4,N2PXX,0 H,6,H1CN,3,H1CNP,1,H1CNPX,0 H,7,H2CN,3,H2CNP,1,H2CNPX,0 H,8,H1CN,5,H1CNP,1,H1CNPX,0 H,9,H2CN,5,H2CNP,1,H2CNPX,0 C,6,C1N,3,C1NP,1,C1NPX,0 C,7,C2N,3,C2NP,1,C2NPX,0 H,14,H1AC,6,H1ACN,3,H1ACNP,0 H,14,H1BC,6,H1BCN,3,H1BCNP,0 H,15,H2AC,7,H2ACN,3,H2ACNP,0 H,15,H2BC,7,H2BCN,3,H2BCNP,0 C,8,C1N,5,C1NP,1,C1NPX,0 C,9,C2N,5,C2NP,1,C2NPX,0 H,20,H1AC,8,H1ACN,5,H1ACNP,0 H,20,H1BC,8,H1BCN,5,H1BCNP,0 H,21,H2AC,9,H2ACN,5,H2ACNP,0 H,21,H2BC,9,H2BCN,5,H2BCNP,0 Variables: P1X=1.13116892 N1P=1.75100836 N2P=1.74557926 H1CN=1.02748352 H2CN=1.0254213 C1N=1.48767656 C2N=1.48429508 H1AC=1.09143036 H1BC=1.0938869 H2AC=1.0915424 H2BC=1.09469911 N1PX=99.68158187 N2PX=101.05863048 H1CNP=114.02668482 H2CNP=115.66417817 C1NP=111.25592632 C2NP=111.85929634 H1ACN=109.68604893 H1BCN=111.98382102 H2ACN=109.8190661 H2BCN=112.16571255 N1PXX=151.83469076 N2PXX=-117.82865213 H1CNPX=-58.42520701 H2CNPX=63.41005861 C1NPX=66.91917744 C2NPX=-65.63080271 H1ACNP=145.42320912 H1BCNP=-95.3926022 H2ACNP=-144.77638019 H2BCNP=96.00798129 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) 0.00386 0.01076 0.03960 0.06256 0.09508 0.25596 0.29631 0.46530 0.48319 0.51159 0.54321 0.60174 0.67848 0.69373 0.70321 0.75881 0.83319 0.84124 0.92618 0.93076 0.94884 0.95046 1.03865 1.04544 1.15010 1.15917 1.17080 1.73844 4.20875 9.31674 50.95713 Angle between quadratic step and forces= 85.71 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000021 0.000252 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.695458e-09 Optimization completed. -- Stationary point found. 1 0.000000 2.262338 0.000000 1.751008 3.084897 0.000000 1.745579 3.111301 2.439392 0.000000 3.084897 1.751008 4.170360 4.379322 0.000000 3.111301 1.745579 4.379322 3.339909 2.439392 0.000000 2.363647 3.188107 1.027484 3.390878 4.055347 4.742027 0.000000 2.376758 3.290966 3.406630 1.025421 4.474197 2.959107 4.303978 0.000000 3.188107 2.363647 4.055347 4.742027 1.027484 3.390878 3.753394 5.011390 0.000000 3.290966 2.376758 4.474197 2.959107 3.406630 1.025421 5.011390 2.372418 4.303978 0.000000 2.677306 3.406556 1.487677 2.448061 4.906606 4.504881 2.079192 3.330720 5.019145 4.346592 0.000000 2.679469 3.430486 2.455739 1.484295 5.028648 3.902732 3.319452 2.089909 5.396153 3.428157 1.559291 0.000000 3.561105 4.488850 2.120928 3.190271 5.944521 5.578344 2.601677 4.099173 5.975388 5.359090 1.091430 2.196172 0.000000 3.227066 3.206344 2.151314 3.191572 4.767219 4.428723 2.317375 3.924558 4.921969 4.356681 1.093887 2.186158 1.761610 0.000000 3.559324 4.515692 3.191644 2.119726 6.093412 4.852518 4.094138 2.594326 6.445612 4.248232 2.197578 1.091542 2.331151 2.911620 0.000000 3.238004 3.253309 3.206904 2.151179 4.960918 3.495729 3.908361 2.349650 5.487827 2.916934 2.187322 1.094699 2.905726 2.298731 1.760796 0.000000 3.406556 2.677306 4.906606 4.504881 1.487677 2.448061 5.019145 4.346592 2.079192 3.330720 5.694386 5.484225 6.730770 5.759154 6.461817 5.460467 0.000000 3.430486 2.679469 5.028648 3.902732 2.455739 1.484295 5.396153 3.428157 3.319452 2.089909 5.484225 4.869654 6.533577 5.588503 5.757628 4.684632 1.559291 0.000000 4.488850 3.561105 5.944521 5.578344 2.120928 3.190271 5.975388 5.359090 2.601677 4.099173 6.730770 6.533577 7.775900 6.720492 7.517696 6.437448 1.091430 2.196172 0.000000 3.206344 3.227066 4.767219 4.428723 2.151314 3.191572 4.921969 4.356681 2.317375 3.924558 5.759154 5.588503 6.720492 6.002270 6.497462 5.769627 1.093887 2.186158 1.761610 0.000000 4.515692 3.559324 6.093412 4.852518 3.191644 2.119726 6.445612 4.248232 4.094138 2.594326 6.461817 5.757628 7.517696 6.497462 6.605343 5.444059 2.197578 1.091542 2.331151 2.911620 0.000000 3.253309 3.238004 4.960918 3.495729 3.206904 2.151179 5.487827 2.916934 3.908361 2.349650 5.460467 4.684632 6.437448 5.769627 5.444059 4.666502 2.187322 1.094699 2.905726 2.298731 1.760796 0.000000 C4H12N4P2 C2 2 C2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:.947,.6186,-.3889;-.947,-.6186,-.3889;.3614,2.0536,-1.2037;.79,1.4713,1.1261;-.3614,-2.0536,-1.2037;-.79,-1.4713,1.1261;-.0175,1.8766,-2.1422;.7896,.8852,1.9676;.0175,-1.8766,-2.1422;-.7896,-.8852,1.9676;-.6408,2.7741,-.3733;-.3614,2.4079,1.1164;-.5431,3.8498,-.5301;-1.6658,2.4964,-.6358;-.1172,3.3006,1.6951;-1.2575,1.9654,1.5632;.6408,-2.7741,-.3733;.3614,-2.4079,1.1164;.5431,-3.8498,-.5301;1.6658,-2.4964,-.6358;.1172,-3.3006,1.6951;1.2575,-1.9654,1.5632; 2.0383279 0.7143246 0.6693270 (B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A) (B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) 1 -1045.44461369 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT29.500S Mon Jun 6 21:02:51 2011 -78.96947 -78.96938 -15.27986 -15.27986 -15.27763 -15.27762 -11.07959 -11.07959 -11.07656 -11.07656 -7.28419 -7.28237 -5.10698 -5.10661 -5.10576 -5.10523 -5.10367 -5.10361 -1.17449 -1.16208 -1.07487 -1.06901 -0.93840 -0.92664 -0.77136 -0.77017 -0.76460 -0.69172 -0.64455 -0.61402 -0.59732 -0.59599 -0.52612 -0.51695 -0.49406 -0.49278 -0.48086 -0.45640 -0.45561 -0.45056 -0.43932 -0.34998 -0.34400 -0.32089 -0.30360 -0.29724 -0.18180 0.34683 0.35863 0.42289 0.50628 0.51751 0.58489 0.58717 0.60598 0.61142 0.61292 0.63408 0.68129 0.69354 0.70134 0.71976 0.73475 0.74129 0.76122 0.76294 0.78548 0.78623 0.81769 0.81868 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.502809 0.502809 -0.470151 -0.477266 -0.470151 -0.477266 0.141143 0.141344 0.141143 0.141344 -0.031781 -0.030742 0.066345 0.048752 0.066694 0.042853 -0.031781 -0.030742 0.066345 0.048752 0.066694 0.042853 0.00000 43.003 2.268 79.771 0.000 0.000 57.902 44.846 4.726 55.897 0.000 0.000 49.538 -0.0018 0.0013 0.0019 0.3077 0.6872 1.1904 19.6993 70.8277 72.4670 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|B|B|A|A|B|A|B|B|A|A|B|A|B|A|B|A|B|A|B|A|B|A|B|A|A|B|A|B|B|A|B|A|B|A|B|A|A|B|A|B|B|A|A|B|A|B|A|B|B|A|B|A|A|B|B|A|B|A 19.6993 70.8277 72.4670 116.4504 136.1094 189.0866 263.1859 294.1921 323.9229 489.9821 521.4367 552.9003 554.1384 634.1831 723.1126 745.8077 775.1243 777.4162 958.0315 967.8881 981.0070 984.7839 1002.4209 1007.6759 1095.0558 1098.0687 1245.3147 1245.3157 1300.5388 1300.6635 1333.1508 1334.1979 1410.1896 1410.3339 1475.0780 1475.1938 1529.8931 1530.3113 1594.5566 1595.9380 1640.2318 1640.6864 1722.5428 1723.8881 1836.8124 1836.9743 1855.4338 1855.7360 3565.0148 3565.1208 3575.3360 3575.4465 3683.7084 3683.7334 3692.3604 3692.4284 4012.3000 4012.3906 4029.3724 4031.6331 4.5138 1.7978 1.8082 3.6770 3.5631 3.6009 3.2287 3.4450 2.9351 2.3959 2.3692 2.3376 2.5849 9.5031 3.5645 3.3461 5.8844 5.7483 2.7272 2.1999 1.2313 1.3204 2.1039 2.1538 2.5221 2.5055 1.7779 1.7822 1.8645 1.8722 2.2684 2.2023 1.1077 1.1107 1.1006 1.1002 1.4875 1.5088 1.5681 1.5640 1.3455 1.3454 1.4340 1.4308 1.0967 1.0973 1.1199 1.1211 1.0660 1.0660 1.0677 1.0677 1.1117 1.1117 1.1092 1.1093 1.0779 1.0779 1.0784 1.0781 0.0010 0.0053 0.0056 0.0294 0.0389 0.0759 0.1318 0.1757 0.1814 0.3389 0.3795 0.4210 0.4677 2.2519 1.0982 1.0966 2.0830 2.0469 1.4748 1.2142 0.6981 0.7544 1.2456 1.2885 1.7819 1.7799 1.6245 1.6284 1.8580 1.8661 2.3754 2.3098 1.2979 1.3016 1.4109 1.4107 2.0513 2.0818 2.3492 2.3470 2.1327 2.1338 2.5069 2.5053 2.1800 2.1816 2.2716 2.2746 7.9821 7.9830 8.0413 8.0422 8.8880 8.8882 8.9100 8.9106 10.2241 10.2243 10.3160 10.3243 0.1021 0.7181 0.2878 7.6964 7.0065 20.5677 4.2809 1.4758 2.2035 166.4561 17.4431 78.3173 37.3476 10.4764 236.3805 0.0001 8.2002 31.1436 7.1399 0.7122 16.5894 0.1711 5.9758 5.0962 15.6279 0.5454 3.9843 0.4888 0.6219 0.0015 35.3995 1.6004 24.3594 0.0440 0.2331 1.7369 89.6950 5.0626 1.6927 0.2194 0.3341 0.1255 16.1675 0.0088 0.3319 0.3153 0.6116 19.4591 4.9807 3.2578 22.2325 0.2280 1.9824 0.0685 0.0271 18.7845 0.0206 1.2406 1.1303 0.6455 0.0759 0.0628 0.0790 0.0081 1.6912 1.5783 6.6361 7.6480 3.0041 0.6879 13.3499 8.0452 3.0861 28.4228 2.2327 16.5315 7.4216 5.3353 0.6171 27.2174 0.3024 4.2933 5.7945 0.8768 0.0277 4.7492 1.5929 3.0740 1.1935 2.0719 4.2830 10.1758 0.8728 10.3744 19.6798 2.3797 2.5951 6.0134 3.5285 9.8644 0.2938 1.2968 0.3240 4.5649 8.7295 15.4962 32.4580 2.4950 18.6120 22.2988 0.5484 119.7717 57.0504 5.2893 141.1189 1.0908 6.3044 103.6610 18.4055 78.9970 0.4584 0.4598 0.7500 0.7500 0.5000 0.6443 0.7500 0.1870 0.7500 0.7500 0.3845 0.2882 0.7500 0.3356 0.7500 0.2744 0.7500 0.6341 0.7500 0.1393 0.7500 0.4671 0.7500 0.3898 0.7500 0.0809 0.7398 0.7500 0.7450 0.7500 0.7500 0.7103 0.7500 0.7090 0.7500 0.7492 0.7500 0.7252 0.7312 0.7500 0.6396 0.7500 0.7500 0.6788 0.7416 0.7500 0.7008 0.7500 0.1025 0.7500 0.7500 0.0728 0.7500 0.1968 0.5289 0.7500 0.7500 0.2369 0.7500 0.1567 0.6287 0.6300 0.8571 0.8571 0.6666 0.7837 0.8571 0.3150 0.8571 0.8571 0.5555 0.4475 0.8571 0.5026 0.8571 0.4307 0.8571 0.7761 0.8571 0.2446 0.8571 0.6368 0.8571 0.5610 0.8571 0.1497 0.8504 0.8571 0.8538 0.8571 0.8571 0.8306 0.8571 0.8297 0.8571 0.8566 0.8571 0.8407 0.8448 0.8571 0.7802 0.8571 0.8571 0.8087 0.8516 0.8571 0.8241 0.8571 0.1860 0.8571 0.8571 0.1356 0.8571 0.3288 0.6919 0.8571 0.8571 0.3831 0.8571 0.2710 0.01 -0.02 0.13 -0.01 0.02 0.13 0.09 -0.08 -0.04 -0.09 0.12 0.05 -0.09 0.08 -0.04 0.09 -0.12 0.05 0.15 -0.15 -0.05 -0.17 0.18 0.09 -0.15 0.15 -0.05 0.17 -0.18 0.09 0.05 0.02 -0.17 -0.09 0.11 -0.12 0.10 0.00 -0.24 0.06 0.04 -0.23 -0.15 0.15 -0.15 -0.13 0.14 -0.18 -0.05 -0.02 -0.17 0.09 -0.11 -0.12 -0.10 0.00 -0.24 -0.06 -0.04 -0.23 0.15 -0.15 -0.15 0.13 -0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.01 0.03 -0.01 0.00 0.04 0.00 0.01 -0.03 0.01 0.00 0.08 0.08 0.02 -0.10 -0.11 0.00 0.28 0.08 0.14 0.05 0.30 -0.09 -0.27 -0.18 0.17 -0.12 -0.27 -0.19 -0.08 -0.08 0.02 0.10 0.11 0.00 -0.28 -0.08 0.14 -0.05 -0.30 -0.09 0.27 0.18 0.17 0.12 0.27 -0.19 0.00 0.00 0.03 0.00 0.00 -0.03 0.02 0.01 0.03 -0.02 -0.02 0.03 0.02 0.01 -0.03 -0.02 -0.02 -0.03 0.10 0.03 0.00 -0.09 -0.02 0.03 0.10 0.03 0.00 -0.09 -0.02 -0.03 -0.08 -0.09 0.00 0.07 0.10 0.02 -0.30 -0.09 -0.12 -0.04 -0.32 0.08 0.24 0.17 -0.15 0.08 0.26 0.20 -0.08 -0.09 0.00 0.07 0.10 -0.02 -0.30 -0.09 0.12 -0.04 -0.32 -0.08 0.24 0.17 0.15 0.08 0.26 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0.454091 1.045582 4 0.175631e+01 0.244602 0.563216 5 0.149546e+01 0.174775 0.402434 6 0.105881e+01 0.024818 0.057145 7 0.736840e+00 -0.132627 -0.305384 8 0.648535e+00 -0.188067 -0.433040 9 0.578964e+00 -0.237348 -0.546514 10 0.338397e+00 -0.470573 -1.083535 11 0.309148e+00 -0.509834 -1.173935 12 0.283044e+00 -0.548146 -1.262152 13 0.282075e+00 -0.549636 -1.265583 0.424436e+04 3.627812 8.353345 1 0.110273e+02 1.042469 2.400374 2 0.345419e+01 0.538346 1.239587 3 0.338866e+01 0.530028 1.220434 4 0.232610e+01 0.366628 0.844192 5 0.207683e+01 0.317402 0.730844 6 0.167093e+01 0.222958 0.513381 7 0.139047e+01 0.143161 0.329640 8 0.131890e+01 0.120212 0.276798 9 0.126498e+01 0.102085 0.235059 10 0.110375e+01 0.042870 0.098712 11 0.108785e+01 0.036571 0.084207 12 0.107456e+01 0.031229 0.071907 13 0.107408e+01 0.031036 0.071463 0.100000e+01 0.000000 0.000000 0.933860e+08 7.970282 18.352252 0.439577e+06 5.643035 12.993568 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.2426 0.2426 -75.6238 -76.4940 -64.7192 -10.7704 0.0000 0.0000 -3.3448 -4.2150 7.5598 -10.7704 0.0000 0.0000 0.0000 0.0000 -5.5756 0.0000 0.0000 -0.7965 0.0000 0.0000 5.4915 1.4435 -309.4225 -1608.4123 -395.3032 9.5738 0.0000 -33.6440 0.0000 0.0000 0.0000 -344.0022 -130.0988 -352.6043 0.0000 0.0000 -9.5987 (B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B) (B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A) GINC-CL321 CPYE 2011-06-06T00:00:00.000 1 PEtAm2_bis_C2_5 0 1 P1X=1.13116892 N1P=1.75100836 N2P=1.74557926 H1CN=1.02748352 H2CN=1.0254213 C1N=1.48767656 C2N=1.48429508 H1AC=1.09143036 H1BC=1.0938869 H2AC=1.0915424 H2BC=1.09469911 N1PX=99.68158187 N2PX=101.05863048 H1CNP=114.02668482 H2CNP=115.66417817 C1NP=111.25592632 C2NP=111.85929634 H1ACN=109.68604893 H1BCN=111.98382102 H2ACN=109.8190661 H2BCN=112.16571255 N1PXX=151.83469076 N2PXX=-117.82865213 H1CNPX=-58.42520701 H2CNPX=63.41005861 C1NPX=66.91917744 C2NPX=-65.63080271 H1ACNP=145.42320912 H1BCNP=-95.3926022 H2ACNP=-144.77638019 H2BCNP=96.00798129 Version=AM64L-G03RevD.02 State=1-A HF=-1045.4446137 RMSD=1.266e-09 RMSF=1.755e-06 ZeroPoint=0.2149834 Thermal=0.2252711 Dipole=0.,0.0954294,0. DipoleDeriv=0.5142712,-0.0936505,0.0656316,0.0929266,0.4389203,-0.0449554,-0.5156151,0.0110502,0.7074654,0.5142712,0.0936505,0.0656316,-0.0929266,0.4389203,0.0449554,-0.5156151,-0.01105,0.7074654,-0.6447168,0.1018559,0.0327647,0.2008197,-0.2543882,0.0945546,0.2832658,-0.1551531,-0.5774109,-0.7368674,-0.0272264,0.03971,-0.3334556,-0.3083394,0.0755868,0.1577566,0.2311422,-0.4898641,-0.6447168,-0.1018559,0.0327646,-0.2008197,-0.254388,-0.0945547,0.2832659,0.1551531,-0.577411,-0.7368676,0.0272266,0.0397098,0.3334556,-0.3083394,-0.0755868,0.1577567,-0.2311424,-0.4898641,0.2311893,-0.1965495,-0.0560792,-0.095707,0.0358061,0.0321984,0.0018974,0.0188239,0.0236747,0.2586695,0.1686668,0.0424323,0.0654811,0.0301967,-0.0272074,0.0440572,-0.0118793,-0.0076735,0.2311893,0.1965495,-0.0560792,0.095707,0.0358061,-0.0321984,0.0018974,-0.0188241,0.0236748,0.2586695,-0.1686669,0.0424323,-0.0654811,0.0301968,0.0272073,0.0440573,0.0118793,-0.0076735,0.2377372,0.0576674,-0.0009887,0.0586512,0.0960682,-0.2416314,-0.047686,-0.0653751,0.2427088,0.2430059,-0.0617534,-0.0280036,-0.0302039,0.0074632,0.0793321,-0.0798596,-0.0727804,0.3769791,0.01506,-0.0060823,-0.009677,-0.0046974,0.0159297,0.0252294,0.0368256,-0.0150034,-0.0733479,-0.0635943,-0.0033106,-0.0431216,-0.0387655,-0.0281584,0.0336566,0.0308734,0.0148515,-0.0648932,0.0152768,0.0053265,-0.0052538,-0.020691,-0.0065981,0.021809,0.0328551,0.0460553,-0.054041,-0.0700313,0.0312919,-0.0374146,0.0178227,-0.0269002,0.002882,0.0556295,0.0012403,-0.0835974,0.2377371,-0.0576674,-0.0009887,-0.0586513,0.0960681,0.2416316,-0.0476861,0.0653753,0.2427088,0.2430059,0.0617533,-0.0280035,0.0302039,0.0074632,-0.0793321,-0.0798596,0.0727803,0.3769792,0.01506,0.0060823,-0.009677,0.0046974,0.0159297,-0.0252294,0.0368256,0.0150034,-0.0733479,-0.0635943,0.0033106,-0.0431216,0.0387655,-0.0281584,-0.0336567,0.0308734,-0.0148515,-0.0648932,0.0152768,-0.0053265,-0.0052538,0.020691,-0.0065981,-0.021809,0.0328551,-0.0460553,-0.054041,-0.0700312,-0.0312918,-0.0374146,-0.0178227,-0.0269002,-0.002882,0.0556294,-0.0012403,-0.0835974 Polar=56.0758551,0.0000004,57.9016414,-17.7455678,0.,66.6983758 PolarDeriv=26.5841498,-1.2363112,-0.6185013,-7.3945785,0.1541995,1.9513501,-0.3803786,3.2153768,-4.1278312,0.1774376,2.7696669,-0.3320999,2.7002686,-0.0433382,4.3261802,2.5881737,-0.2180319,9.5159472,-26.5841518,-1.2363106,0.6185024,7.3945784,0.1541996,-1.9513507,-0.3803786,-3.2153789,-4.1278311,0.1774374,-2.7696672,-0.3320999,-2.7002685,-0.0433365,-4.3261808,-2.5881746,-0.2180322,-9.5159468,1.2865606,-1.1511269,3.1769278,-1.4306055,1.0712905,5.3186189,0.1620647,1.0544401,1.4522206,-0.0908053,-0.0051727,-1.909246,-0.2982193,0.3081117,-0.9097289,1.7854298,-2.9564687,-3.106253,1.7314934,1.7245303,3.2422777,-0.7806104,-1.3581842,4.0786622,0.0523232,1.0126001,1.208912,-0.251655,-2.2839581,0.2019057,-0.5920168,-0.5465769,-3.2335059,1.5132524,0.6824859,0.3504074,-1.2865603,-1.1511277,-3.1769282,1.4306054,1.0712909,-5.3186184,0.1620657,-1.0544395,1.4522196,-0.0908068,0.005172,-1.9092433,0.2982205,0.3081125,0.9097314,-1.7854325,-2.9564705,3.1062567,-1.7314952,1.7245318,-3.2422805,0.7806109,-1.3581843,-4.0786615,0.0523232,-1.0125973,1.2089093,-0.2516546,2.283958,0.2019053,0.5920179,-0.5465783,3.233505,-1.5132524,0.682486,-0.3504073,-0.2956537,-1.5606131,-1.5628671,-0.0953088,-0.3689799,-0.9677111,-0.2077031,0.7946786,-7.581116,0.4210886,-1.4084757,-0.9045906,-0.0133958,0.114773,-0.5746973,-0.2539503,-1.9439413,-0.4839664,-0.0927412,1.2161,-0.8415586,0.8680495,-0.0790188,-0.929314,0.3442252,1.0416885,5.6157428,0.2592595,1.5593902,0.7570216,0.2193756,0.5810635,1.2999479,0.0121614,1.7672397,2.128653,0.2956546,-1.5606114,1.5628675,0.0953092,-0.3689798,0.9677107,-0.2077036,-0.7946777,-7.5811129,0.4210887,1.4084753,-0.9045908,0.013395,0.1147711,0.5746941,0.253952,-1.9439381,0.4839651,0.0927426,1.2160996,0.8415593,-0.86805,-0.0790191,0.929314,0.3442259,-1.0416902,5.6157466,0.2592594,-1.5593905,0.7570212,-0.2193764,0.5810644,-1.2999482,-0.0121607,1.7672391,-2.1286541,0.7455821,0.6888017,-0.5768852,2.1249916,-0.0665303,-3.1598701,0.6444125,-0.2441867,-2.0909279,-0.5625011,-0.8652205,2.6128698,0.839401,-0.3939917,-0.9985985,-0.4845689,0.8281437,-0.4282848,0.4874252,-1.77049,-0.971033,1.4591236,1.119659,-2.3849804,-1.0835432,-0.4923184,1.6333394,0.4234481,1.8560359,-0.6653338,0.2807932,0.2357788,0.962913,0.0435542,0.4308562,-2.2009226,2.9155481,-0.7435544,0.2402101,-2.9090451,0.1750243,1.5795848,-0.1836555,1.4476927,-0.714719,0.1991835,-1.9930592,-0.8500691,-0.9280905,0.2873877,-0.0570039,2.7251564,-1.0819756,-6.47413,-3.104193,-0.8166514,-0.2553391,-1.8870814,-0.2475519,-0.7855028,-0.3603562,-1.414316,-0.7795828,-0.1167965,-0.9926894,-0.3516437,-0.0238051,-0.1307104,-0.038904,-1.8972363,-0.901168,-3.0028082,3.1021988,2.0932442,0.6804645,-2.094327,-0.6577545,1.1164452,0.7264262,2.0164686,3.2627387,-0.6878091,-2.4604238,1.0836799,-0.6946308,-0.6118751,-0.8735834,2.2200416,2.0963755,-3.6253238,-2.8459147,1.55607,-0.5025775,-1.0875188,0.2578465,-0.3832031,0.2861847,-1.56516,2.1212231,0.2291501,-1.0907358,0.357506,0.1362215,0.1993773,-0.5845836,-1.6138836,1.2964849,-1.3174669,-0.745583,0.6888022,0.5768843,-2.1249925,-0.0665298,3.1598683,0.6444127,0.2441844,-2.0909331,-0.5625011,0.8652239,2.6128688,-0.8394029,-0.3939905,0.9985999,0.4845706,0.8281434,0.4282801,-0.487424,-1.7704904,0.9710341,-1.4591229,1.1196598,2.38498,-1.0835441,0.4923184,1.6333442,0.423449,-1.8560354,-0.6653339,-0.2807929,0.2357782,-0.9629136,-0.0435543,0.4308567,2.2009233,-2.9155476,-0.743554,-0.2402107,2.9090455,0.1750243,-1.5795847,-0.1836558,-1.4476912,-0.7147175,0.1991843,1.9930575,-0.8500708,0.9280913,0.2873876,0.0570042,-2.7251569,-1.0819752,6.4741308,3.1041924,-0.8166494,0.2553402,1.8870812,-0.2475531,0.7855047,-0.3603562,1.4143156,-0.7795766,-0.1167965,0.9926892,-0.3516434,0.0238053,-0.1307108,0.0389036,1.8972358,-0.9011653,3.002809,-3.1021992,2.0932428,-0.6804656,2.0943267,-0.657755,-1.1164455,0.7264259,-2.0164687,3.2627355,-0.6878094,2.4604235,1.0836809,0.6946306,-0.6118754,0.873585,-2.2200418,2.0963748,3.6253238,2.845916,1.5560672,0.5025789,1.0875188,0.2578468,0.3832035,0.2861846,1.5651608,2.1212168,0.2291499,1.0907358,0.3575059,-0.1362217,0.1993777,0.5845839,1.6138843,1.2964819,1.3174676 HyperPolar=-0.0000036,-0.5184809,-0.000015,-12.4399551,0.0000129,0.3845399,0.0000217,-0.0000099,12.0600473,-0.0000177 PG=C02 [X(C4H12N4P2)] NImag=0 1 1. 1 P1X 2 90. 1 1. 3 90. 2 180. 0 1 P1X 2 90. 3 180. 0 3 N1P 1 N1PX 2 N1PXX 0 3 N2P 1 N2PX 2 N2PXX 0 5 N1P 1 N1PX 4 N1PXX 0 5 N2P 1 N2PX 4 N2PXX 0 6 H1CN 3 H1CNP 1 H1CNPX 0 7 H2CN 3 H2CNP 1 H2CNPX 0 8 H1CN 5 H1CNP 1 H1CNPX 0 9 H2CN 5 H2CNP 1 H2CNPX 0 6 C1N 3 C1NP 1 C1NPX 0 7 C2N 3 C2NP 1 C2NPX 0 14 H1AC 6 H1ACN 3 H1ACNP 0 14 H1BC 6 H1BCN 3 H1BCNP 0 15 H2AC 7 H2ACN 3 H2ACNP 0 15 H2BC 7 H2BCN 3 H2BCNP 0 8 C1N 5 C1NP 1 C1NPX 0 9 C2N 5 C2NP 1 C2NPX 0 20 H1AC 8 H1ACN 5 H1ACNP 0 20 H1BC 8 H1BCN 5 H1BCNP 0 21 H2AC 9 H2ACN 5 H2ACNP 0 21 H2BC 9 H2BCN 5 H2BCNP 0 6-Jun-2011 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.9168,.6639,-.0001;.9168,-.6639,-.0001;-.5181,1.826,1.1888;-.5181,1.826,-1.1891;.5181,-1.826,1.1888;.5181,-1.826,-1.1891;-.5326,1.573,2.1527;-.5326,1.573,-2.153;.5326,-1.573,2.1527;.5326,-1.573,-2.153;.5181,2.7645,.7741;.5181,2.7645,-.7744;.3869,3.7032,1.3005;1.5177,2.3993,.9917;.2031,3.7758,-1.0058;1.4628,2.5875,-1.2806;-.5181,-2.7645,.7741;-.5181,-2.7645,-.7744;-.3869,-3.7032,1.3005;-1.5177,-2.3993,.9917;-.2031,-3.7758,-1.0058;-1.4628,-2.5875,-1.2806; mem=1Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=PEtAm2_bis_C2_5.chk #N hf/6-31g* FOpt=(ReadFC,z-matrix) Freq geom=modify guess=read 1/10=3,18=40,29=6,38=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 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=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 41 100 Berny optimization. local minimum Step number 41 out of a maximum of 41 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2.2186645 0.6624905 0.6240746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.01712199999997 AuxInfo=1/0/N:11,12,3,4,1;17,18,5,6,2/E:2*(1,2)(3,4)/CRV:2*5.2/rA:22nP2P2NNNNHHHHCCHHHHCCHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s3;s4s11;s11;s11;s12;s12;s5;s6s17;s17;s17;s18;s18;/rC:-.3641,1.0615,-.127;.3641,-1.0615,-.127;-1.7089,1.0314,-1.2076;-1.4224,.9373,1.2234;1.7089,-1.0314,-1.2076;1.4224,-.9373,1.2234;-1.5317,.8344,-2.1713;-1.2763,1.6294,1.926;1.5317,-.8344,-2.1713;1.2763,-1.6294,1.926;-2.8241,.3059,-.6144;-2.8241,.7549,.8478;-3.7544,.5746,-1.102;-2.7055,-.7732,-.6766;-3.3678,1.6915,.9332;-3.3078,.0223,1.4845;2.8241,-.3059,-.6144;2.8241,-.7549,.8478;3.7544,-.5746,-1.102;2.7055,.7732,-.6766;3.3678,-1.6915,.9332;3.3078,-.0223,1.4845; 2.3292331 0.6478413 0.6042631 -79.94873 -79.94872 -15.54539 -15.54539 -15.54530 -15.54530 -11.25462 -11.25462 -11.25390 -11.25390 -7.49247 -7.49234 -5.38692 -5.38689 -5.38627 -5.38608 -5.38477 -5.38460 -1.23702 -1.22994 -1.13909 -1.13649 -0.98491 -0.97577 -0.81925 -0.81702 -0.81690 -0.76974 -0.69973 -0.66058 -0.64911 -0.64057 -0.59198 -0.58985 -0.56546 -0.55289 -0.55165 -0.52993 -0.52699 -0.49541 -0.49237 -0.43402 -0.39484 -0.38810 -0.36918 -0.35319 -0.24912 0.13708 0.17955 0.19205 0.20720 0.24559 0.24592 0.27179 0.27881 0.28177 0.28708 0.30143 0.32158 0.32314 0.34392 0.34845 0.36145 0.36510 0.38183 0.38185 0.39298 0.41253 0.45775 0.48945 0.50601 0.52765 0.54936 0.61829 0.62196 0.64498 0.67005 0.67790 0.72104 0.73999 0.76291 0.77748 0.78917 0.80717 0.82232 0.83889 0.87565 0.89626 0.90479 0.92531 0.94856 0.96697 0.97183 1.00265 1.01742 1.04639 1.04720 1.05954 1.10790 1.11528 1.11562 1.12278 1.13628 1.13982 1.16928 1.17917 1.18427 1.20234 1.21369 1.21462 1.23679 1.24581 1.25292 1.26291 1.26534 1.27331 1.27436 1.31443 1.32356 1.33250 1.33602 1.41582 1.41630 1.42058 1.49808 1.53004 1.60336 1.60637 1.63157 1.69462 1.73661 1.79980 1.88260 1.90602 1.98636 1.98870 2.02602 2.03387 2.11397 2.12127 2.16898 2.17524 2.28180 2.28779 2.32847 2.32961 2.39737 2.41030 2.42852 2.43878 2.52810 2.53521 2.54452 2.55824 2.57781 2.57973 2.61514 2.63448 2.73588 2.75215 2.78870 2.79915 2.80491 2.80657 2.84062 2.85004 3.00031 3.00221 3.04845 3.05450 3.15607 3.15614 3.88323 3.97300 4.23429 4.30662 4.44097 4.45409 4.63910 4.64043 4.91039 4.91095 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.626444 0.626444 -0.901017 -0.906787 -0.901017 -0.906787 0.362637 0.363162 0.362637 0.363162 -0.120163 -0.109055 0.181601 0.160572 0.170399 0.172205 -0.120163 -0.109055 0.181601 0.160572 0.170399 0.172205 0.00000 0.0000 0.0000 0.0300 0.0300 -85.5435 -73.0948 -62.5822 9.5538 0.0000 0.0000 -11.8033 0.6454 11.1580 9.5538 0.0000 0.0000 0.0000 0.0000 0.1865 0.0000 0.0000 -1.4186 0.0000 0.0000 5.0295 -1.3676 -376.4403 -1830.9058 -347.5887 0.3056 0.0000 45.7383 0.0000 0.0000 0.0000 -399.2212 -133.9513 -374.8054 0.0000 0.0000 -2.1268 (B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A) (B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B)|(B) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 15 7 7 7 7 1 1 1 1 6 6 1 1 1 1 6 6 1 1 1 1 0.000034602 -0.000610560 0.000143480 -0.000034602 -0.000610560 -0.000143480 0.002352404 0.000601863 -0.000516199 -0.002479312 0.000364612 0.000019587 -0.002352404 0.000601863 0.000516199 0.002479312 0.000364612 -0.000019587 -0.000348724 -0.000158058 -0.000080966 0.000275019 -0.000179403 0.000007578 0.000348724 -0.000158058 0.000080966 -0.000275019 -0.000179403 -0.000007578 -0.043036579 0.000387940 0.010414687 0.043551758 -0.000318102 -0.007435844 0.004512548 0.012932934 -0.001776004 -0.000169161 -0.016726227 -0.000720302 -0.000402730 0.016645500 -0.000371375 -0.004305860 -0.012940499 0.000347741 0.043036579 0.000387940 -0.010414687 -0.043551758 -0.000318102 0.007435844 -0.004512548 0.012932934 0.001776004 0.000169161 -0.016726227 0.000720302 0.000402730 0.016645500 0.000371375 0.004305860 -0.012940499 -0.000347741 0.043551758 0.012136338 13 -1057.68064275 0.0000 -79.94648 -79.94647 -15.54532 -15.54532 -15.54202 -15.54201 -11.25100 -11.25100 -11.25008 -11.25008 -7.49065 -7.49051 -5.38504 -5.38501 -5.38429 -5.38408 -5.38302 -5.38284 -1.23582 -1.22899 -1.13733 -1.13475 -0.98315 -0.97225 -0.82207 -0.81297 -0.80844 -0.75731 -0.68691 -0.66244 -0.65482 -0.65014 -0.59059 -0.58192 -0.55259 -0.54740 -0.54331 -0.52227 -0.52097 -0.50551 -0.48104 -0.43106 -0.39502 -0.38630 -0.38306 -0.36064 -0.25561 0.14583 0.17053 0.20241 0.22344 0.24669 0.25564 0.26892 0.27208 0.28770 0.30251 0.30518 0.31493 0.31507 0.35296 0.35450 0.36366 0.36827 0.37503 0.38090 0.41498 0.42300 0.46089 0.47634 0.47833 0.51107 0.57386 0.61892 0.62126 0.63845 0.66334 0.68285 0.73812 0.73963 0.76147 0.77147 0.78930 0.82156 0.82942 0.84359 0.84686 0.85848 0.88287 0.92905 0.93350 0.96419 0.98440 1.02022 1.02798 1.03211 1.07174 1.07311 1.09916 1.12177 1.13260 1.13501 1.14911 1.15580 1.16504 1.16511 1.18012 1.19010 1.20396 1.22467 1.22537 1.23814 1.23991 1.24687 1.25468 1.28738 1.29374 1.31572 1.32806 1.37115 1.37585 1.41863 1.42869 1.43616 1.48388 1.48494 1.57000 1.58104 1.68791 1.71726 1.73937 1.77169 1.84104 1.85324 1.98763 2.00413 2.05573 2.09968 2.11654 2.12457 2.17351 2.18354 2.31305 2.31982 2.33275 2.33629 2.38294 2.38711 2.40293 2.41655 2.48006 2.48132 2.54638 2.54904 2.62253 2.63529 2.68679 2.68805 2.70398 2.70659 2.72505 2.73718 2.80214 2.80834 2.86003 2.87105 2.99874 3.00628 3.01780 3.02813 3.14875 3.15864 3.88329 3.98938 4.19532 4.26524 4.44465 4.46706 4.66344 4.66391 4.90814 4.91311 1-A. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 P P N N N N H H H H C C H H H H C C H H H H 0.641933 0.641933 -0.891615 -0.914979 -0.891615 -0.914979 0.357450 0.372098 0.357450 0.372098 -0.152705 -0.094089 0.174481 0.175580 0.161612 0.170235 -0.152705 -0.094089 0.174481 0.175580 0.161612 0.170235 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.4079 0.4079 -66.4307 -81.7633 -67.6776 -1.1850 0.0000 0.0000 5.5265 -9.8061 4.2796 -1.1850 0.0000 0.0000 0.0000 0.0000 -12.2650 0.0000 0.0000 3.8241 0.0000 0.0000 20.0093 -10.9796 -1688.8356 -521.8516 -379.5354 246.7688 0.0000 257.5966 0.0000 0.0000 0.0000 -392.7074 -358.2275 -138.9339 0.0000 0.0000 74.5921 (A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A) (A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(B)|(A)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(B)|(A) (B)|(A)|(A)|(B)|(A)|(B)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(B)|(A)|(A)|(B)|(A) (B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(A)|(B)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)|(B)|(A)