Gaussian 03 28-Sep-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:3;4;5;6;7;14;18;22;26;31;34;35;38;39;1;32;33;2;8;9;10;11;12;13;15;16;17;19;20;21;23;24;25;27;28;29;30;36;37;40;41;42;43;44;45/rA:45nN0O0C0C0C0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0C0N0N0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0148,-.6109,0;1.1214,.8119,0;1.6082,-1.1178,1.2987;1.6082,-1.1178,-1.2987;1.6082,-2.6722,1.2612;1.6082,-2.6722,-1.2612;2.2833,-3.2413,0;2.1041,-3.0446,2.1547;.5776,-3.0178,1.2902;2.1041,-3.0446,-2.1547;.5776,-3.0178,-1.2902;3.3446,-3.009,0;2.1925,-4.3254,0;.6332,-.6492,2.4151;.9215,-1.0777,3.3698;-.3802,-.9625,2.1862;.6507,.432,2.5055;3.0207,-.5587,1.633;3.2372,-.7389,2.681;3.8007,-1.0271,1.0477;3.0478,.5111,1.4566;.6332,-.6492,-2.4151;.9215,-1.0777,-3.3698;-.3802,-.9625,-2.1862;.6507,.432,-2.5055;3.0207,-.5587,-1.633;3.2372,-.7389,-2.681;3.8007,-1.0271,-1.0477;3.0478,.5111,-1.4566;.1659,1.0884,0;-1.8196,1.663,0;-2.971,.8868,0;-2.3785,2.9342,0;-4.1665,1.6516,0;-3.7977,2.9261,0;-5.1434,1.1941,0;-4.3793,3.8346,0;-2.9564,-.5839,0;-1.5807,4.1699,0;-1.9195,-.9133,0;-3.456,-.9786,.8866;-3.456,-.9786,-.8866;-.5281,3.8945,0;-1.7923,4.7703,-.8866;-1.7923,4.7703,.8866; /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /nqs/cpye/Gau-16475.inp -scrdir=/nqs/cpye/ mem=2Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=TEMPOH+NHC_Cs_2.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 TEMPOH+NHC_Cs_2 0 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 83 146 Berny optimization. local minimum Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01512 0.01780 0.01962 0.02170 0.03164 0.04870 0.06919 0.09844 0.13786 0.23095 0.23559 0.24311 0.25319 0.30976 0.31918 0.32346 0.33171 0.33637 0.34902 0.35532 0.37611 0.42989 0.43630 0.45197 0.47443 0.47933 0.48165 0.48297 0.48806 0.49730 0.50113 0.51278 0.53294 0.55377 0.55703 0.59152 0.59434 0.62600 0.63607 0.68823 0.69424 0.69908 0.70127 0.72848 0.83760 0.86550 0.86951 0.88470 0.89592 0.90417 0.90455 0.90721 0.90773 0.92867 0.95554 0.96408 0.96771 0.96884 0.97054 0.98023 0.99902 1.00137 1.00291 1.01281 1.14648 1.21899 1.51260 2.29595 2.63233 2.85601 11.83031 22.60766 42.47560 -1.56133141e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.000446 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.202877e-09 Optimization completed. -- Stationary point found. 1 0.6758437 0.2109179 0.2093088 -20.21521 -15.38716 -15.38651 -15.30838 -11.09912 -11.09462 -11.06255 -11.06245 -11.05959 -11.05874 -11.03130 -11.02780 -11.02770 -11.01463 -11.01463 -11.01257 -11.01254 -10.98330 -1.27654 -1.26689 -1.13531 -1.08299 -1.01917 -0.98530 -0.97600 -0.92220 -0.90597 -0.88362 -0.87654 -0.87304 -0.86817 -0.77183 -0.74027 -0.71676 -0.70819 -0.65255 -0.64901 -0.59894 -0.59527 -0.57886 -0.57700 -0.57506 -0.57282 -0.55866 -0.55521 -0.55031 -0.52748 -0.52168 -0.51423 -0.51146 -0.50320 -0.49872 -0.48748 -0.48216 -0.48154 -0.47495 -0.47348 -0.45964 -0.43898 -0.43873 -0.43465 -0.40712 -0.40604 -0.38445 -0.35909 -0.33036 -0.31041 -0.29129 -0.26627 -0.24281 0.33543 0.34707 0.52612 0.53024 0.56056 0.57997 0.59001 0.59191 0.59773 0.62672 0.63445 0.64343 0.64884 0.65140 0.65690 0.66277 0.68444 0.69423 0.69597 0.69890 0.70004 0.70549 0.70955 0.71809 0.72348 0.74015 0.74456 0.74665 0.75758 0.75968 0.76265 0.77381 0.77630 0.78045 0.79161 0.79463 0.79879 0.80938 0.82157 0.82479 0.83625 0.84170 0.85042 0.86597 0.93045 0.94732 1.09936 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N O C C C C C H H H H H H C H H H C H H H C H H H C H H H H C N N C C H H C C H H H H H H -0.201888 -0.276285 0.124515 0.124515 -0.105153 -0.105153 -0.103439 0.050924 0.053048 0.050924 0.053048 0.051262 0.052389 -0.178519 0.050688 0.056839 0.063510 -0.191788 0.052865 0.054074 0.072130 -0.178519 0.050688 0.056839 0.063510 -0.191788 0.052865 0.054074 0.072130 0.225829 0.077971 -0.270333 -0.271228 0.003867 0.003341 0.081293 0.080984 -0.078361 -0.075189 0.104837 0.072506 0.072506 0.095204 0.074234 0.074234 0.00000 -2.9727 0.7004 0.0000 3.0541 -95.5515 -95.1238 -106.4137 -6.0144 0.0000 0.0000 3.4782 3.9059 -7.3841 -6.0144 0.0000 0.0000 -57.9369 65.8506 0.0000 -28.0568 14.0856 0.0000 4.1530 0.9012 0.0000 0.0000 -3454.4320 -2580.0513 -1126.9373 951.5842 0.0000 908.1446 0.0000 0.0000 0.0000 -999.0307 -813.4130 -654.9898 0.0000 0.0000 343.8007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:3;4;5;6;7;14;18;22;26;31;34;35;38;39;1;32;33;2;8;9;10;11;12;13;15;16;17;19;20;21;23;24;25;27;28;29;30;36;37;40;41;42;43;44;45/rA:45nN0O0C0C0C0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0C0N0N0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0682,1.098,0;-1.2581,.5757,0;.2583,1.872,1.2914;.2583,1.872,-1.2914;1.6519,2.5615,1.2611;1.6519,2.5615,-1.2611;1.8692,3.4176,0;1.7638,3.1726,2.1541;2.4193,1.7918,1.2944;1.7638,3.1726,-2.1541;2.4193,1.7918,-1.2944;1.195,4.2694,0;2.8832,3.8122,0;.2583,.808,2.4248;.4688,1.2762,3.3814;1.013,.0519,2.2383;-.7099,.3222,2.4841;-.87,2.894,1.6136;-.8253,3.1604,2.6646;-.7824,3.8056,1.0379;-1.8374,2.4467,1.4131;.2583,.808,-2.4248;.4688,1.2762,-3.3814;1.013,.0519,-2.2383;-.7099,.3222,-2.4841;-.87,2.894,-1.6136;-.8253,3.1604,-2.6646;-.7824,3.8056,-1.0379;-1.8374,2.4467,-1.4131;-1.0972,-.4136,0;-.7249,-2.3013,0;.5431,-2.8476,0;-1.5093,-3.4394,0;.5313,-4.2657,0;-.7444,-4.634,0;1.4396,-4.8479,0;-1.2035,-5.6102,0;1.7757,-2.0405,0;-2.9815,-3.4191,0;1.4897,-.9889,0;2.3742,-2.255,.8868;2.3742,-2.255,-.8868;-3.3092,-2.3815,0;-3.3746,-3.9184,-.8872;-3.3746,-3.9184,.8872; 0.6867225 0.2204072 0.2196085 functional with IExCor= 205 diagonalized for initial guess. = 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+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 (A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A') (A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A') Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 7 8 6 6 6 6 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 6 7 7 6 6 1 1 6 6 1 1 1 1 1 1 -0.002068473 0.000000000 0.004032891 0.002558660 0.000000000 -0.002912571 0.000132665 0.003374822 -0.000289262 0.000132665 -0.003374822 -0.000289262 0.000625099 -0.001046968 0.000335636 0.000625099 0.001046968 0.000335636 -0.000285887 0.000000000 -0.000213836 -0.000001431 0.000013839 -0.000545875 0.000074657 0.000014436 -0.000108772 -0.000001431 -0.000013839 -0.000545875 0.000074657 -0.000014436 -0.000108772 -0.000060086 0.000000000 0.000039640 0.000146582 0.000000000 -0.000157466 0.000494720 -0.000176780 -0.000139823 0.000000034 -0.000298776 -0.000189215 0.000347487 -0.000249638 0.000314350 -0.000223738 0.000498376 -0.000141957 0.000013646 -0.000834225 -0.000404969 0.000339132 -0.000154771 0.000047441 0.000027607 -0.000003460 -0.000008948 -0.000411522 0.000299071 -0.000170616 0.000494720 0.000176780 -0.000139823 0.000000034 0.000298776 -0.000189215 0.000347487 0.000249638 0.000314350 -0.000223738 -0.000498376 -0.000141957 0.000013646 0.000834225 -0.000404969 0.000339132 0.000154771 0.000047441 0.000027607 0.000003460 -0.000008948 -0.000411522 -0.000299071 -0.000170616 -0.006332311 0.000000000 0.001938145 -0.008935273 0.000000000 0.001652316 0.003642738 0.000000000 -0.000047554 0.003018874 0.000000000 -0.001022264 0.001958893 0.000000000 -0.000326641 0.001463854 0.000000000 -0.000106734 0.000128829 0.000000000 -0.000335964 0.000274497 0.000000000 0.000250470 0.000417539 0.000000000 -0.002346232 0.000816581 0.000000000 0.001338230 0.000823092 0.000000000 0.000050314 -0.000195945 0.000057123 0.000526144 -0.000195945 -0.000057123 0.000526144 0.000162179 0.000000000 0.000304787 -0.000087554 0.000026620 -0.000292900 -0.000087554 -0.000026620 -0.000292900 0.008935273 0.001314216 7 -774.463349393 0.0000 PT253.600S 2010-09-28T17:47:06.000 1-A'. -20.20198 -15.39210 -15.39054 -15.30769 -11.10220 -11.09215 -11.06173 -11.06088 -11.06045 -11.06034 -11.03045 -11.02701 -11.02692 -11.01361 -11.01361 -11.01075 -11.01072 -10.98746 -1.27226 -1.26954 -1.13845 -1.08036 -1.01764 -0.98677 -0.97475 -0.92459 -0.90457 -0.88294 -0.87797 -0.87119 -0.86748 -0.77091 -0.74333 -0.71479 -0.71001 -0.65461 -0.64826 -0.60125 -0.59438 -0.57796 -0.57788 -0.57535 -0.57347 -0.55990 -0.55261 -0.54931 -0.52581 -0.52189 -0.51473 -0.51305 -0.50490 -0.49744 -0.48533 -0.48491 -0.48080 -0.47776 -0.47231 -0.45830 -0.43739 -0.43631 -0.43312 -0.40620 -0.40413 -0.38155 -0.35769 -0.33333 -0.30365 -0.29165 -0.26928 -0.23860 0.33329 0.34603 0.52226 0.53362 0.56419 0.57987 0.58943 0.59228 0.59773 0.62679 0.63617 0.64463 0.64746 0.65316 0.65731 0.66326 0.68462 0.69390 0.69415 0.69996 0.70106 0.70597 0.70977 0.71603 0.72459 0.74180 0.74698 0.74909 0.76048 0.76308 0.77315 0.77394 0.77816 0.78154 0.79169 0.79881 0.80196 0.81038 0.82289 0.82526 0.83646 0.84270 0.85208 0.86673 0.93272 0.95639 1.09595 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N O C C C C C H H H H H H C H H H C H H H C H H H C H H H H C N N C C H H C C H H H H H H -0.203373 -0.285666 0.122938 0.122938 -0.105416 -0.105416 -0.103454 0.050867 0.051829 0.050867 0.051829 0.051166 0.051937 -0.179110 0.050469 0.054779 0.064057 -0.191910 0.052361 0.053657 0.072897 -0.179110 0.050469 0.054779 0.064057 -0.191910 0.052361 0.053657 0.072897 0.231326 0.078249 -0.268380 -0.269441 0.004783 0.003736 0.082046 0.081555 -0.081966 -0.074425 0.115950 0.071888 0.071888 0.096270 0.075536 0.075536 0.00000 91.851 -4.802 105.841 0.000 0.000 73.979 77.037 0.126 86.290 0.000 0.000 56.299 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7768 -3.1778 0.0000 3.2713 -100.4270 -90.6065 -106.5903 4.2015 0.0000 0.0000 -1.2191 8.6014 -7.3824 4.2015 0.0000 0.0000 -18.8716 -78.4574 0.0000 -16.6821 -34.6734 0.0000 -2.9597 2.8275 0.0000 0.0000 -1249.4535 -4535.6571 -1126.0707 -381.0233 0.0000 -346.3727 0.0000 0.0000 0.0000 -940.2249 -406.2669 -1013.2943 0.0000 0.0000 -137.4844 (A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A') (A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(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-CL219 CPYE 2010-09-28T00:00:00.000 1 TEMPOH+NHC_Cs_2 0 1 O1N=1.4254416 C1N=1.51755125 C3C=1.55515384 C5N=2.93667951 H3AC=1.08778418 H3BC=1.08749092 H5AC=1.08631822 H5BC=1.08808436 C6C=1.55462618 H6AC=1.08561646 H6BC=1.08441481 H6CC=1.0848393 C7C=1.55607617 H7AC=1.08520173 H7BC=1.08170513 H7CC=1.0844998 H1O=1.00230739 C10H=1.9241217 N2C=1.38073743 N3C=1.38216111 C11N=1.41812427 C12N=1.41859994 H11C=1.07888744 H12C=1.07881098 C13N=1.47332652 C14N=1.47230744 H13AC=1.08983184 H13BC=1.09111452 H14AC=1.08813208 H14BC=1.09131309 C1NO=107.66102029 C3CN=108.77043676 C5NX=59.31948393 H3ACC=108.98128369 H3BCC=108.54109669 H5ACN=103.81128237 H5BCN=149.08840822 C6CN=105.74362589 H6ACC=110.3131426 H6BCC=110.59713125 H6CCC=110.261638 C7CN=114.85862758 H7ACC=109.38115572 H7BCC=112.61516747 H7CCC=109.72972626 H1ON=102.25836078 C10HX=88.07930199 N2CH=124.46018936 N3CH=134.26679082 C11NC=112.82685983 C12NC=112.78920745 H11CN=122.18555498 H12CN=122.17748735 C13NC=123.47934503 C14NC=123.78911603 H13ACN=107.99738327 H13BCN=110.55582134 H14ACN=108.31270239 H14BCN=110.72282699 C1NOX=63.26298769 C3CNO=185.0872041 H3ACCN=176.13708287 H3BCCN=-67.12569085 C6CNO=68.7034423 H6ACCN=175.54112443 H6BCCN=55.50250136 H6CCCN=-64.57704316 C7CNO=-49.49443864 H7ACCN=-197.777722 H7BCCN=-77.96835175 H7CCCN=43.32715311 H13BCNC=119.77249473 H14BCNC=119.63244399 Version=AM64L-G03RevD.02 State=1-A' HF=-774.4633494 RMSD=5.118e-09 RMSF=1.536e-06 Thermal=0. Dipole=-1.2752694,0.,0.1737072 PG=CS[SG(C6H7N3O1),X(C8H20)] 1 O1N 1 1. 2 90. 1 C1N 2 C1NO 3 C1NOX 0 1 C1N 2 C1NO 3 -C1NOX 0 4 C3C 1 C3CN 2 C3CNO 0 5 C3C 1 C3CN 2 -C3CNO 0 1 C5N 3 C5NX 2 180. 0 6 H3AC 4 H3ACC 1 H3ACCN 0 6 H3BC 4 H3BCC 1 H3BCCN 0 7 H3AC 5 H3ACC 1 -H3ACCN 0 7 H3BC 5 H3BCC 1 -H3BCCN 0 8 H5AC 1 H5ACN 3 0. 0 8 H5BC 1 H5BCN 3 180. 0 4 C6C 1 C6CN 2 C6CNO 0 15 H6AC 4 H6ACC 1 H6ACCN 0 15 H6BC 4 H6BCC 1 H6BCCN 0 15 H6CC 4 H6CCC 1 H6CCCN 0 4 C7C 1 C7CN 2 C7CNO 0 19 H7AC 4 H7ACC 1 H7ACCN 0 19 H7BC 4 H7BCC 1 H7BCCN 0 19 H7CC 4 H7CCC 1 H7CCCN 0 5 C6C 1 C6CN 2 -C6CNO 0 23 H6AC 5 H6ACC 1 -H6ACCN 0 23 H6BC 5 H6BCC 1 -H6BCCN 0 23 H6CC 5 H6CCC 1 -H6CCCN 0 5 C7C 1 C7CN 2 -C7CNO 0 27 H7AC 5 H7ACC 1 -H7ACCN 0 27 H7BC 5 H7BCC 1 -H7BCCN 0 27 H7CC 5 H7CCC 1 -H7CCCN 0 2 H1O 1 H1ON 3 180. 0 31 1. 2 90. 1 0. 0 31 C10H 32 C10HX 2 180. 0 33 N2C 31 N2CH 32 0. 0 33 N3C 31 N3CH 32 180. 0 34 C11N 33 C11NC 31 180. 0 35 C12N 33 C12NC 31 180. 0 36 H11C 34 H11CN 33 180. 0 37 H12C 35 H12CN 33 180. 0 34 C13N 33 C13NC 31 0. 0 35 C14N 33 C14NC 31 0. 0 40 H13AC 34 H13ACN 33 0. 0 40 H13BC 34 H13BCN 33 H13BCNC 0 40 H13BC 34 H13BCN 33 -H13BCNC 0 41 H14AC 35 H14ACN 33 0. 0 41 H14BC 35 H14BCN 33 H14BCNC 0 41 H14BC 35 H14BCN 33 -H14BCNC 0 Gaussian 03 73 CS[SG(C6H7N3O),X(C8H20)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:3;4;5;6;7;14;18;22;26;31;34;35;38;39;1;32;33;2;8;9;10;11;12;13;15;16;17;19;20;21;23;24;25;27;28;29;30;36;37;40;41;42;43;44;45/rA:45nN0O0C0C0C0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0C0N0N0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.4254;.6506,-1.2914,-.4604;.6506,1.2914,-.4604;.7815,-1.2611,-2.0097;.7815,1.2611,-2.0097;1.4984,0,-2.5256;1.3091,-2.1541,-2.3377;-.2159,-1.2944,-2.4418;1.3091,2.1541,-2.3377;-.2159,1.2944,-2.4418;2.538,0,-2.2104;1.4941,0,-3.6137;-.3395,-2.4248,-.0705;.0191,-3.3814,-.438;-1.3195,-2.2383,-.4957;-.4368,-2.4841,1.0083;2.0149,-1.6136,.215;2.2464,-2.6646,.0758;2.831,-1.0379,-.2006;1.9531,-1.4131,1.279;-.3395,2.4248,-.0705;.0191,3.3814,-.438;-1.3195,2.2383,-.4957;-.4368,2.4841,1.0083;2.0149,1.6136,.215;2.2464,2.6646,.0758;2.831,1.0379,-.2006;1.9531,1.4131,1.279;-.9795,0,1.6383;-2.8723,0,1.9835;-3.8452,0,1.0038;-3.6438,0,3.1304;-5.1604,0,1.5343;-5.0357,0,2.8563;-6.0349,0,.9026;-5.7758,0,3.6412;-3.5459,0,-.4388;-3.0856,0,4.4927;-2.4626,0,-.5579;-3.9648,-.8868,-.917;-3.9648,.8868,-.917;-2.0001,0,4.4174;-3.4061,.8872,5.0414;-3.4061,-.8872,5.0414; 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 TEMPOH+NHC_Cs_2 Z-Matrix taken from the checkpoint file: TEMPOH+NHC_Cs_2.chk Charge = 0 Multiplicity = 1 N O,1,O1N X,1,1.,2,90. C,1,C1N,2,C1NO,3,C1NOX,0 C,1,C1N,2,C1NO,3,-C1NOX,0 C,4,C3C,1,C3CN,2,C3CNO,0 C,5,C3C,1,C3CN,2,-C3CNO,0 C,1,C5N,3,C5NX,2,180.,0 H,6,H3AC,4,H3ACC,1,H3ACCN,0 H,6,H3BC,4,H3BCC,1,H3BCCN,0 H,7,H3AC,5,H3ACC,1,-H3ACCN,0 H,7,H3BC,5,H3BCC,1,-H3BCCN,0 H,8,H5AC,1,H5ACN,3,0.,0 H,8,H5BC,1,H5BCN,3,180.,0 C,4,C6C,1,C6CN,2,C6CNO,0 H,15,H6AC,4,H6ACC,1,H6ACCN,0 H,15,H6BC,4,H6BCC,1,H6BCCN,0 H,15,H6CC,4,H6CCC,1,H6CCCN,0 C,4,C7C,1,C7CN,2,C7CNO,0 H,19,H7AC,4,H7ACC,1,H7ACCN,0 H,19,H7BC,4,H7BCC,1,H7BCCN,0 H,19,H7CC,4,H7CCC,1,H7CCCN,0 C,5,C6C,1,C6CN,2,-C6CNO,0 H,23,H6AC,5,H6ACC,1,-H6ACCN,0 H,23,H6BC,5,H6BCC,1,-H6BCCN,0 H,23,H6CC,5,H6CCC,1,-H6CCCN,0 C,5,C7C,1,C7CN,2,-C7CNO,0 H,27,H7AC,5,H7ACC,1,-H7ACCN,0 H,27,H7BC,5,H7BCC,1,-H7BCCN,0 H,27,H7CC,5,H7CCC,1,-H7CCCN,0 H,2,H1O,1,H1ON,3,180.,0 X,31,1.,2,90.,1,0.,0 C,31,C10H,32,C10HX,2,180.,0 N,33,N2C,31,N2CH,32,0.,0 N,33,N3C,31,N3CH,32,180.,0 C,34,C11N,33,C11NC,31,180.,0 C,35,C12N,33,C12NC,31,180.,0 H,36,H11C,34,H11CN,33,180.,0 H,37,H12C,35,H12CN,33,180.,0 C,34,C13N,33,C13NC,31,0.,0 C,35,C14N,33,C14NC,31,0.,0 H,40,H13AC,34,H13ACN,33,0.,0 H,40,H13BC,34,H13BCN,33,H13BCNC,0 H,40,H13BC,34,H13BCN,33,-H13BCNC,0 H,41,H14AC,35,H14ACN,33,0.,0 H,41,H14BC,35,H14BCN,33,H14BCNC,0 H,41,H14BC,35,H14BCN,33,-H14BCNC,0 Variables: O1N=1.4254416 C1N=1.51755125 C3C=1.55515384 C5N=2.93667951 H3AC=1.08778418 H3BC=1.08749092 H5AC=1.08631822 H5BC=1.08808436 C6C=1.55462618 H6AC=1.08561646 H6BC=1.08441481 H6CC=1.0848393 C7C=1.55607617 H7AC=1.08520173 H7BC=1.08170513 H7CC=1.0844998 H1O=1.00230739 C10H=1.9241217 N2C=1.38073743 N3C=1.38216111 C11N=1.41812427 C12N=1.41859994 H11C=1.07888744 H12C=1.07881098 C13N=1.47332652 C14N=1.47230744 H13AC=1.08983184 H13BC=1.09111452 H14AC=1.08813208 H14BC=1.09131309 C1NO=107.66102029 C3CN=108.77043676 C5NX=59.31948393 H3ACC=108.98128369 H3BCC=108.54109669 H5ACN=103.81128237 H5BCN=149.08840822 C6CN=105.74362589 H6ACC=110.3131426 H6BCC=110.59713125 H6CCC=110.261638 C7CN=114.85862758 H7ACC=109.38115572 H7BCC=112.61516747 H7CCC=109.72972626 H1ON=102.25836078 C10HX=88.07930199 N2CH=124.46018936 N3CH=134.26679082 C11NC=112.82685983 C12NC=112.78920745 H11CN=122.18555498 H12CN=122.17748735 C13NC=123.47934503 C14NC=123.78911603 H13ACN=107.99738327 H13BCN=110.55582134 H14ACN=108.31270239 H14BCN=110.72282699 C1NOX=63.26298769 C3CNO=185.0872041 H3ACCN=176.13708287 H3BCCN=-67.12569085 C6CNO=68.7034423 H6ACCN=175.54112443 H6BCCN=55.50250136 H6CCCN=-64.57704316 C7CNO=-49.49443864 H7ACCN=-197.777722 H7BCCN=-77.96835175 H7CCCN=43.32715311 H13BCNC=119.77249473 H14BCNC=119.63244399 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) 0.01540 0.01830 0.01947 0.02611 0.03277 0.04749 0.06985 0.09903 0.14045 0.23005 0.24207 0.24760 0.25346 0.31145 0.32377 0.32531 0.33319 0.33544 0.34864 0.36007 0.38495 0.42622 0.43526 0.45189 0.47504 0.47802 0.48114 0.48405 0.49026 0.49742 0.50201 0.51316 0.53391 0.55785 0.57135 0.58779 0.59446 0.61214 0.63156 0.68871 0.69496 0.69874 0.70123 0.73271 0.83787 0.86478 0.87050 0.88639 0.89598 0.90446 0.90491 0.90748 0.90792 0.92950 0.95509 0.96585 0.96855 0.96964 0.97089 0.98371 1.00004 1.00384 1.00475 1.01635 1.16213 1.22567 1.57154 2.40713 2.64003 2.91700 11.97929 22.64740 41.78890 Angle between quadratic step and forces= 61.94 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.000421 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.564505e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.425442 0.000000 1.517551 2.376425 0.000000 1.517551 2.376425 2.582837 0.000000 2.498053 3.741882 1.555154 2.988837 0.000000 2.498053 3.741882 2.988837 1.555154 2.522281 0.000000 2.936680 4.225662 2.579106 2.579106 1.539679 1.539679 0.000000 3.437849 4.529383 2.168465 3.978633 1.087784 3.471263 2.170534 0.000000 2.772090 4.083825 2.162568 3.370941 1.087491 2.777123 2.149789 1.753713 0.000000 3.437849 4.529383 3.978633 2.168465 3.471263 1.087784 2.170534 4.308161 3.772087 0.000000 2.772090 4.083825 3.370941 2.162568 2.777123 1.087491 2.149789 3.772087 2.588837 1.753713 0.000000 3.365608 4.434044 2.879701 2.879701 2.171651 2.171651 1.086318 2.483252 3.051761 2.483252 3.051761 0.000000 3.910370 5.255959 3.510342 3.510342 2.161223 2.161223 1.088084 2.510446 2.443952 2.510446 2.443952 1.749040 0.000000 2.449510 2.869335 1.554626 3.865593 2.524151 4.313190 3.909643 2.816266 2.629821 5.368853 4.412596 4.328843 4.668590 0.000000 3.409682 3.860895 2.183396 4.715328 2.747193 4.960308 4.240332 2.603731 2.902722 5.992868 5.092492 4.573854 4.867683 1.085616 0.000000 2.645164 3.231416 2.186086 4.042453 2.767899 4.353462 4.131739 3.210843 2.428159 5.440187 4.181539 4.778123 4.758971 1.084415 1.761150 0.000000 2.716281 2.556463 2.182166 4.194507 3.476833 4.961810 4.733325 3.788523 3.656127 5.979691 5.121437 5.037854 5.591214 1.084839 1.762015 1.761177 0.000000 2.590315 2.851094 1.556076 3.279731 2.568047 3.838581 3.222000 2.703088 3.483804 4.605417 4.526756 2.959676 4.187326 2.506569 2.744966 3.466064 2.719893 0.000000 3.486000 3.737389 2.172510 4.299355 2.909459 4.680479 3.798276 2.638970 3.778684 5.470242 5.298593 3.523043 4.612851 2.601077 2.395520 3.636435 2.846291 1.085202 0.000000 3.021896 3.425722 2.210427 3.201150 2.742848 3.571959 2.873787 2.851222 3.791095 4.131854 4.443674 2.280863 3.809713 3.463013 3.668123 4.330646 3.772401 1.081705 1.750560 0.000000 2.728979 2.415147 2.176442 3.469390 3.494494 4.397739 4.083963 3.747603 4.308475 5.120596 5.087208 3.809836 5.113325 2.846185 3.250002 3.813183 2.632795 1.084500 1.760696 1.760865 0.000000 2.449510 2.869335 3.865593 1.554626 4.313190 2.524151 3.909643 5.368853 4.412596 2.816266 2.629821 4.328843 4.668590 4.849685 5.828878 4.783962 5.027033 4.683338 5.710597 4.696732 4.669822 0.000000 3.409682 3.860895 4.715328 2.183396 4.960308 2.747193 4.240332 5.992868 5.092492 2.603731 2.902722 4.573854 4.867683 5.828878 6.762759 5.777209 6.058334 5.418434 6.463677 5.243383 5.447552 1.085616 0.000000 2.645164 3.231416 4.042453 2.186086 4.353462 2.767899 4.131739 5.440187 4.181539 3.210843 2.428159 4.778123 4.758971 4.783962 5.777209 4.476649 5.034145 5.143979 6.089414 5.295941 5.214646 1.084415 1.761150 0.000000 2.716281 2.556463 4.194507 2.182166 4.961810 3.476833 4.733325 5.979691 5.121437 3.788523 3.656127 5.037854 5.591214 5.027033 6.058334 5.034145 4.968196 4.840563 5.880328 4.954174 4.579631 1.084839 1.762015 1.761177 0.000000 2.590315 2.851094 3.279731 1.556076 3.838581 2.568047 3.222000 4.605417 4.526756 2.703088 3.483804 2.959676 4.187326 4.683338 5.418434 5.143979 4.840563 3.227172 4.286742 2.805166 3.208889 2.506569 2.744966 3.466064 2.719893 0.000000 3.486000 3.737389 4.299355 2.172510 4.680479 2.909459 3.798276 5.470242 5.298593 2.638970 3.778684 3.523043 4.612851 5.710597 6.463677 6.089414 5.880328 4.286742 5.329276 3.758565 4.261686 2.601077 2.395520 3.636435 2.846291 1.085202 0.000000 3.021896 3.425722 3.201150 2.210427 3.571959 2.742848 2.873787 4.131854 4.443674 2.851222 3.791095 2.280863 3.809713 4.696732 5.243383 5.295941 4.954174 2.805166 3.758565 2.075770 2.994547 3.463013 3.668123 4.330646 3.772401 1.081705 1.750560 0.000000 2.728979 2.415147 3.469390 2.176442 4.397739 3.494494 4.083963 5.120596 5.087208 3.747603 4.308475 3.809836 5.113325 4.669822 5.447552 5.214646 4.579631 3.208889 4.261686 2.994547 2.826260 2.846185 3.250002 3.813183 2.632795 1.084500 1.760696 1.760865 0.000000 1.908717 1.002307 2.954499 2.954499 4.242556 4.242556 4.845390 5.068137 4.348016 5.068137 4.348016 5.213884 5.805273 3.034695 4.091651 3.111206 2.619561 3.687218 4.466271 4.356361 3.275028 3.034695 4.091651 3.111206 2.619561 3.687218 4.466271 4.356361 3.275028 0.000000 3.490667 2.926059 4.477883 4.477883 5.557633 5.557633 6.279827 6.387319 5.321238 6.387319 5.321238 6.845503 7.098901 4.063788 5.065356 3.683505 3.613017 5.442120 6.077915 6.194787 5.077213 4.063788 5.065356 3.683505 3.613017 5.442120 6.077915 6.194787 5.077213 1.924122 0.000000 3.974075 3.868273 4.901388 4.901388 5.663768 5.663768 6.404007 6.509428 5.169060 6.509428 5.169060 7.146780 7.058952 4.395917 5.333402 3.692955 4.217628 6.129189 6.713338 6.862888 5.974369 4.395917 5.333402 3.692955 4.217628 6.129189 6.713338 6.862888 5.974369 2.935164 1.380737 0.000000 4.803803 4.022952 5.744822 5.744822 6.898876 6.898876 7.644140 7.685792 6.668940 7.685792 6.668940 8.169366 8.478203 5.200395 6.130550 4.853978 4.578108 6.566906 7.150180 7.354949 6.062164 5.200395 6.130550 4.853978 4.578108 6.566906 7.150180 7.354949 6.062164 3.053719 1.382161 2.136102 0.000000 5.383626 5.161501 6.278014 6.278014 7.032539 7.032539 7.798898 7.841348 6.475531 7.841348 6.475531 8.560830 8.413286 5.629931 6.492325 4.887077 5.362816 7.471862 8.005448 8.243084 7.256939 5.629931 6.492325 4.887077 5.362816 7.471862 8.005448 8.243084 7.256939 4.182188 2.331686 1.418124 2.201619 0.000000 5.789340 5.235022 6.708319 6.708319 7.688190 7.688190 8.465202 8.477857 7.278402 8.477857 7.278402 9.112190 9.192281 6.041548 6.916399 5.482352 5.543998 7.700066 8.237709 8.503291 7.302586 6.041548 6.916399 5.482352 5.543998 7.700066 8.237709 8.503291 7.302586 4.235165 2.332755 2.202042 1.418600 1.327796 0.000000 6.102040 6.057528 6.944142 6.944142 7.519019 7.519019 8.276717 8.311087 6.835276 8.311087 6.835276 9.120620 8.779642 6.266149 7.062696 5.403762 6.125467 8.238699 8.738626 8.994344 8.120770 6.266149 7.062696 5.403762 6.125467 8.238699 8.738626 8.994344 8.120770 5.108713 3.342210 2.192035 3.268082 1.078887 2.194401 0.000000 6.827737 6.186220 7.732321 7.732321 8.747657 8.747657 9.536453 9.517516 8.342074 9.517516 8.342074 10.166623 10.270535 7.014986 7.852001 6.479413 6.450434 8.662423 9.174287 9.482237 8.204419 7.014986 7.852001 6.479413 6.450434 8.662423 9.174287 9.482237 8.204419 5.197750 3.343325 3.268494 2.192321 2.194888 1.078811 2.750834 0.000000 3.572926 4.006088 4.390707 4.390707 4.773305 4.773305 5.458922 5.640622 4.095846 5.640622 4.095846 6.336571 5.956564 4.036874 4.913509 3.157552 4.234567 5.826957 6.396496 6.465151 5.931818 4.036874 4.913509 3.157552 4.234567 5.826957 6.396496 6.465151 5.931818 3.301633 2.514257 1.473327 3.570526 2.549496 3.616246 2.827490 4.649623 0.000000 5.450261 4.350747 6.337187 6.337187 7.669862 7.669862 8.382743 8.402880 7.615636 8.402880 7.615636 8.749653 9.310588 5.851852 6.736810 5.745768 5.032709 6.849650 7.418856 7.622984 6.141101 5.851852 6.736810 5.745768 5.032709 6.849650 7.418856 7.622984 6.141101 3.547359 2.518234 3.570697 1.472307 3.613409 2.545765 4.646268 2.821776 4.952988 0.000000 2.524987 3.161972 3.371776 3.371776 3.771235 3.771235 4.422826 4.693952 3.204971 4.693952 3.204971 5.266540 4.999252 3.259580 4.196030 2.514082 3.567604 4.821710 5.447566 5.406157 4.986916 3.259580 4.196030 2.514082 3.567604 4.821710 5.447566 5.406157 4.986916 2.650075 2.574297 2.085821 3.872835 3.414038 4.275252 3.859374 5.348836 1.089832 5.088943 0.000000 4.164930 4.689654 4.655471 5.123893 4.884790 5.323030 5.763727 5.606955 4.067536 6.251306 4.597430 6.689189 6.152810 4.027983 4.724758 3.000265 4.324937 6.129117 6.536394 6.835064 6.334071 4.982566 5.858126 4.115980 5.245625 6.579493 7.223320 7.099271 6.718114 4.028383 3.223818 2.118990 4.155797 2.867929 4.021323 2.895322 4.984319 1.091115 5.552001 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0.6867225 0.2204072 0.2196085 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A') (A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(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 -774.463349393 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT121.300S 2010-09-28T17:54:28.000 -20.20198 -15.39210 -15.39054 -15.30769 -11.10220 -11.09215 -11.06173 -11.06088 -11.06045 -11.06034 -11.03045 -11.02701 -11.02692 -11.01361 -11.01361 -11.01075 -11.01072 -10.98746 -1.27226 -1.26954 -1.13845 -1.08036 -1.01764 -0.98677 -0.97475 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Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N O C C C C C H H H H H H C H H H C H H H C H H H C H H H H C N N C C H H C C H H H H H H -0.203373 -0.285666 0.122938 0.122938 -0.105416 -0.105416 -0.103454 0.050867 0.051829 0.050867 0.051829 0.051166 0.051937 -0.179110 0.050469 0.054779 0.064057 -0.191910 0.052361 0.053657 0.072897 -0.179110 0.050469 0.054779 0.064057 -0.191910 0.052361 0.053657 0.072897 0.231326 0.078249 -0.268380 -0.269441 0.004783 0.003736 0.082046 0.081555 -0.081966 -0.074425 0.115950 0.071888 0.071888 0.096270 0.075536 0.075536 0.00000 98.238 9.738 100.722 0.000 0.000 73.837 84.236 4.340 79.596 0.000 0.000 56.274 -0.0005 -0.0002 0.0002 0.2843 0.3988 0.4993 16.5979 30.2972 41.9899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A"|A'|A"|A'|A"|A'|A"|A"|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A'|A"|A'|A'|A"|A"|A"|A'|A'|A"|A'|A'|A'|A"|A"|A"|A'|A"|A'|A"|A"|A'|A"|A'|A'|A'|A'|A'|A"|A'|A"|A'|A'|A"|A'|A"|A"|A"|A"|A'|A'|A'|A'|A"|A"|A'|A'|A'|A"|A'|A'|A"|A'|A'|A"|A"|A'|A'|A'|A"|A'|A"|A"|A'|A'|A'|A'|A"|A"|A"|A'|A'|A"|A'|A"|A'|A'|A'|A'|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A"|A"|A'|A'|A"|A'|A'|A'|A"|A'|A"|A'|A"|A'|A'|A' 16.5979 30.2972 41.9899 66.5602 80.3196 83.6307 114.6750 139.2228 172.7787 173.3544 185.6057 233.0537 257.1137 261.0183 273.2498 283.5670 294.1495 303.5277 311.3508 318.6337 324.6137 363.4400 369.6829 397.6672 429.9452 453.6843 463.7505 513.6692 524.6730 576.5760 616.6176 653.0733 657.7904 665.4835 686.7014 786.7237 833.8418 850.0203 886.5063 903.5060 967.0477 1026.4330 1043.1375 1052.0395 1106.0888 1122.3602 1125.2446 1128.3350 1140.1023 1143.5855 1163.8684 1189.0961 1195.4914 1225.8531 1246.6170 1252.5268 1254.3007 1264.1284 1268.4901 1316.1618 1316.7682 1322.8075 1407.3005 1407.5414 1415.0842 1460.1849 1475.9647 1477.7557 1504.3937 1551.0150 1554.7108 1573.7889 1585.5035 1600.0126 1645.8716 1660.7654 1694.4338 1696.0675 1697.3140 1719.6973 1722.1572 1724.5646 1727.0082 1730.2559 1734.0820 1790.0721 1798.7144 1812.5398 1813.8447 1817.6161 1822.2273 1822.3400 1829.2510 1831.0270 1831.4752 1835.8633 1838.2698 1841.1197 1842.6664 1849.5535 1858.6120 1929.8271 3549.3731 3555.0965 3573.1293 3573.1495 3581.6561 3586.7507 3607.0781 3607.2333 3616.7710 3722.3143 3723.1272 3723.3266 3724.4395 3733.4463 3741.5847 3755.2634 3755.8468 3756.3976 3757.0297 3758.1703 3760.0706 3766.6894 3766.7674 3778.6618 3790.2060 3800.2469 4010.4268 3.7727 3.6689 3.4743 3.9200 3.3922 4.2581 1.1421 2.4462 2.0952 2.7161 1.0224 1.4316 1.0562 1.2176 1.5619 1.8487 2.6281 2.3056 2.1149 2.6071 3.3714 2.5842 3.1021 2.4547 1.8874 2.5485 2.8153 3.2886 2.8443 3.1243 5.9005 3.3673 2.1979 3.8454 4.1638 3.7477 4.5686 1.0744 1.2291 2.9373 2.0221 1.4424 2.3202 1.3073 1.8248 1.5806 1.4153 2.8961 4.9169 1.4733 1.5795 1.3754 1.2792 1.8101 1.8681 1.5005 1.1568 1.4624 1.4863 1.3064 1.2773 1.2717 1.7762 1.7300 4.9310 2.1307 2.8542 1.6876 2.1431 2.1623 3.9226 1.7508 2.4487 5.6062 5.9089 1.5634 2.1562 3.1182 1.7677 1.3992 1.2235 1.4163 1.2928 1.3021 1.3015 1.0488 1.0494 1.0629 1.0700 1.0980 1.0824 1.1034 1.0537 1.0543 1.0549 1.0568 1.0627 1.0755 1.0565 1.0986 1.0599 5.6348 1.0377 1.0381 1.0387 1.0387 1.0392 1.0397 1.0652 1.0661 1.0690 1.1098 1.1116 1.1099 1.1102 1.1089 1.1127 1.1090 1.1090 1.1086 1.0939 1.1085 1.1078 1.1092 1.1092 1.1093 1.1070 1.1201 1.0709 0.0006 0.0020 0.0036 0.0102 0.0129 0.0175 0.0088 0.0279 0.0369 0.0481 0.0208 0.0458 0.0411 0.0489 0.0687 0.0876 0.1340 0.1251 0.1208 0.1560 0.2093 0.2011 0.2498 0.2287 0.2056 0.3091 0.3567 0.5112 0.4613 0.6119 1.3218 0.8462 0.5603 1.0034 1.1569 1.3667 1.8715 0.4574 0.5691 1.4127 1.1141 0.8953 1.4875 0.8525 1.3153 1.1731 1.0558 2.1724 3.7656 1.1352 1.2606 1.1458 1.0771 1.6026 1.7105 1.3870 1.0723 1.3769 1.4090 1.3334 1.3048 1.3111 2.0726 2.0193 5.8177 2.6767 3.6635 2.1714 2.8577 3.0647 5.5863 2.5550 3.6267 8.4560 9.4308 2.5406 3.6475 5.2849 3.0004 2.4379 2.1379 2.4818 2.2718 2.2967 2.3058 1.9800 2.0004 2.0575 2.0740 2.1372 2.1175 2.1589 2.0774 2.0826 2.0848 2.0985 2.1158 2.1479 2.1136 2.2142 2.1573 12.3643 7.7023 7.7306 7.8130 7.8132 7.8541 7.8807 8.1656 8.1733 8.2388 9.0600 9.0788 9.0657 9.0736 9.1065 9.1775 9.2145 9.2175 9.2168 9.0972 9.2242 9.2280 9.2723 9.2725 9.3321 9.3693 9.5306 10.1482 0.6662 0.4215 0.1970 0.6528 0.0016 1.4475 0.3059 0.0054 5.5875 3.4239 0.0004 2.3788 0.0692 0.5971 1.4016 1.0961 1.9066 0.0026 0.4335 9.5323 1.7496 11.0974 3.2954 0.4805 0.5596 0.6792 3.6475 1.9121 0.5832 2.4764 13.2844 6.6839 2.2041 0.0045 5.8702 10.2820 12.3075 48.7587 12.7928 0.4205 0.1643 1.7353 0.0633 0.0002 0.2114 1.8248 0.1430 7.0277 14.4535 4.9502 4.2053 0.3017 1.4908 4.6714 3.9926 2.7370 2.6913 0.3504 1.3776 0.3574 1.7102 1.5035 17.6715 24.3703 9.2251 3.5301 18.5073 0.0017 2.3380 34.0697 9.9984 16.4622 33.9565 5.9901 9.4568 3.9212 26.6438 89.9539 2.0699 0.5072 7.7883 1.3718 1.6999 0.7327 1.4328 4.6841 6.2761 6.5407 11.5025 12.1631 0.3308 0.0992 0.1849 0.8384 0.5004 2.0066 1.2893 0.4394 0.7505 0.1556 1.3022 0.1751 9.8181 5.9662 2.6826 1.0386 1.1479 2.0326 3.2853 4.6880 5.5122 1.0165 3.0437 0.8127 1.7852 6.0818 17.9593 0.1436 3.1443 9.0694 49.4905 5.6923 0.5129 0.1310 3.2042 1.8609 0.9292 15.4353 993.5978 0.9976 0.0821 1.4939 0.4151 0.4762 0.0662 0.0478 0.0004 0.1037 0.5189 0.0268 0.4782 0.0221 0.2710 0.8143 1.0749 1.0029 0.3790 0.0720 0.0697 0.1052 1.0860 1.0912 1.4437 0.3868 0.5182 0.0231 2.2082 0.3741 2.3813 0.8351 7.7937 1.3274 1.8400 8.1025 17.0560 4.8825 2.4635 3.6423 1.1053 4.8308 0.5595 6.4346 0.3037 2.0271 8.9516 5.9103 1.0689 13.5836 4.8679 14.6671 0.9619 4.6062 0.4301 4.6663 14.4382 17.0363 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45 7 8 6 6 6 6 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 6 7 7 6 6 1 1 6 6 1 1 1 1 1 1 14.00307 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 12.00000 14.00307 14.00307 12.00000 12.00000 1.00783 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 253.21541 2628.05033 8188.21529 8217.99368 0.21515 0.97658 0.0 0.97658 -0.21515 0.0 0.0 0.0 1.0 asymmetric 1 0.03296 0.01058 0.01054 0.68672 0.22041 0.21961 1252932.1 23.88 43.59 60.41 95.77 115.56 120.33 164.99 200.31 248.59 249.42 267.04 335.31 369.93 375.55 393.15 407.99 423.21 436.71 447.96 458.44 467.05 522.91 531.89 572.15 618.59 652.75 667.23 739.05 754.89 829.56 887.17 939.63 946.41 957.48 988.01 1131.92 1199.71 1222.99 1275.48 1299.94 1391.36 1476.81 1500.84 1513.65 1591.41 1614.82 1618.97 1623.42 1640.35 1645.36 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0.627 1.875 2.399 11 0.632 1.860 2.271 12 0.654 1.790 1.855 13 0.667 1.751 1.681 14 0.669 1.744 1.655 15 0.676 1.723 1.576 16 0.682 1.704 1.512 17 0.689 1.685 1.450 18 0.695 1.667 1.397 19 0.700 1.652 1.355 20 0.705 1.638 1.317 21 0.709 1.626 1.287 22 0.737 1.548 1.107 23 0.742 1.535 1.081 24 0.764 1.475 0.971 25 0.791 1.405 0.859 26 0.812 1.353 0.785 27 0.821 1.330 0.755 28 0.869 1.220 0.625 29 0.880 1.195 0.599 30 0.933 1.082 0.492 31 0.976 0.997 0.422 0.297810e+23 22.473940 51.748158 0.395010e+08 7.596608 17.491837 0.100000e+01 0.000000 0.000000 0.158376e+09 8.199690 18.880485 0.476037e+07 6.677641 15.375836 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7768 -3.1778 0.0000 3.2713 -100.4270 -90.6065 -106.5903 4.2015 0.0000 0.0000 -1.2191 8.6014 -7.3824 4.2015 0.0000 0.0000 -18.8716 -78.4574 0.0000 -16.6821 -34.6734 0.0000 -2.9597 2.8275 0.0000 0.0000 -1249.4535 -4535.6571 -1126.0707 -381.0233 0.0000 -346.3727 0.0000 0.0000 0.0000 -940.2249 -406.2669 -1013.2943 0.0000 0.0000 -137.4844 (A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(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-CL219 CPYE 2010-09-28T00:00:00.000 1 TEMPOH+NHC_Cs_2 0 1 O1N=1.4254416 C1N=1.51755125 C3C=1.55515384 C5N=2.93667951 H3AC=1.08778418 H3BC=1.08749092 H5AC=1.08631822 H5BC=1.08808436 C6C=1.55462618 H6AC=1.08561646 H6BC=1.08441481 H6CC=1.0848393 C7C=1.55607617 H7AC=1.08520173 H7BC=1.08170513 H7CC=1.0844998 H1O=1.00230739 C10H=1.9241217 N2C=1.38073743 N3C=1.38216111 C11N=1.41812427 C12N=1.41859994 H11C=1.07888744 H12C=1.07881098 C13N=1.47332652 C14N=1.47230744 H13AC=1.08983184 H13BC=1.09111452 H14AC=1.08813208 H14BC=1.09131309 C1NO=107.66102029 C3CN=108.77043676 C5NX=59.31948393 H3ACC=108.98128369 H3BCC=108.54109669 H5ACN=103.81128237 H5BCN=149.08840822 C6CN=105.74362589 H6ACC=110.3131426 H6BCC=110.59713125 H6CCC=110.261638 C7CN=114.85862758 H7ACC=109.38115572 H7BCC=112.61516747 H7CCC=109.72972626 H1ON=102.25836078 C10HX=88.07930199 N2CH=124.46018936 N3CH=134.26679082 C11NC=112.82685983 C12NC=112.78920745 H11CN=122.18555498 H12CN=122.17748735 C13NC=123.47934503 C14NC=123.78911603 H13ACN=107.99738327 H13BCN=110.55582134 H14ACN=108.31270239 H14BCN=110.72282699 C1NOX=63.26298769 C3CNO=185.0872041 H3ACCN=176.13708287 H3BCCN=-67.12569085 C6CNO=68.7034423 H6ACCN=175.54112443 H6BCCN=55.50250136 H6CCCN=-64.57704316 C7CNO=-49.49443864 H7ACCN=-197.777722 H7BCCN=-77.96835175 H7CCCN=43.32715311 H13BCNC=119.77249473 H14BCNC=119.63244399 Version=AM64L-G03RevD.02 State=1-A' HF=-774.4633494 RMSD=1.137e-09 RMSF=1.536e-06 ZeroPoint=0.4772166 Thermal=0.4964931 Dipole=-1.2752693,0.,0.1737072 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Polar=93.748794,0.,73.8365771,-7.9702358,0.,105.2109781 PolarDeriv=-3.5889625,0.,-6.6882632,1.5211805,0.,-1.3677635,0.,-4.8256624,0.,-0.0000002,2.789235,0.,-0.3652775,0.,1.8865836,1.9520202,0.,-7.097582,11.2025796,0.,0.8240138,-3.5765623,0.,2.8935234,0.,0.9470074,0.,0.,1.6433712,0.,-0.3279693,0.,0.2811062,-1.4907119,0.,8.2949795,-1.5826725,1.6480643,5.52193,-2.3218268,0.7696944,-0.0409855,1.6636477,3.6728599,-3.6389644,0.1167842,-2.7753841,-0.2619246,-2.6429267,0.533533,-2.8518643,-0.8934927,-0.6699474,4.7551562,-1.5826729,-1.6480642,5.5219297,-2.321827,-0.7696945,-0.0409855,-1.6636478,3.6728593,3.6389645,-0.1167843,-2.7753841,0.2619246,-2.6429266,-0.533533,-2.8518641,-0.8934929,0.6699476,4.7551564,1.5304693,0.0127377,-2.5787147,1.5002913,0.1676174,0.2697482,-0.0545238,-2.2242791,0.4211824,-0.0067825,2.0110069,0.212271,1.5277303,0.0536393,2.1501831,0.7728026,0.5084225,-4.448918,1.5304693,-0.0127377,-2.5787146,1.5002912,-0.1676173,0.2697484,0.0545236,-2.2242791,-0.4211825,0.0067825,2.0110068,-0.212271,1.5277299,-0.0536394,2.150183,0.7728029,-0.5084226,-4.448918,-1.8741976,-0.0000002,2.6543855,-1.1825614,0.,0.0783345,-0.0000002,2.3971123,0.,0.0000002,-2.2720923,0.0000001,-1.0707945,0.,-1.9513936,-0.2838938,0.,4.1408378,1.6875492,-1.8805772,0.7576888,-1.3757875,0.3168142,0.3743887,-0.2045914,1.6183886,-4.8937033,0.2369018,-1.8735252,-0.6130424,-0.5345086,0.3361493,-0.7839588,1.1934817,-2.4651259,-1.756168,-3.960697,-0.6411942,0.0915077,-1.4162365,-0.1435345,-0.5878348,-0.1252946,-1.3957993,-0.5231001,-0.1232148,-1.3407886,-0.1298745,-0.3937333,-0.1310253,-0.4394612,-2.2859238,-0.38766,-1.7995756,1.6875493,1.8805772,0.7576888,-1.3757875,-0.3168142,0.3743887,0.2045914,1.6183888,4.8937033,-0.2369018,-1.8735252,0.6130423,-0.5345084,-0.3361492,-0.7839587,1.1934817,2.4651259,-1.756168,-3.9606971,0.6411941,0.0915078,-1.4162363,0.1435345,-0.5878348,0.1252947,-1.3957993,0.5231001,0.1232149,-1.3407885,0.1298745,-0.3937334,0.1310253,-0.4394611,-2.2859239,0.38766,-1.7995756,5.2068215,0.,-0.1163401,-0.0059438,0.,0.081869,0.0000001,1.7106164,0.,0.,0.7243048,0.,-0.317977,0.,0.4640908,2.0190413,0.,0.0820096,1.0432284,0.,-0.4144066,-2.3154277,0.,0.6288967,0.,-0.0339726,0.,-0.0000001,-2.3563749,0.,-0.1390452,0.,0.0189119,1.2391643,0.,-8.0114345,1.1291772,-1.4369499,-2.6626095,1.1805423,0.1802069,0.3394697,-1.3133911,-2.489785,0.565222,0.13816,1.4341622,0.3435683,1.3963531,0.1376031,1.6619776,0.4242392,0.3627388,-2.1785078,0.903368,-1.721441,0.2002496,-0.8205648,-0.0457344,0.0473447,0.1992141,0.8229695,-6.1956216,-0.0673408,-1.0295219,-0.1490297,-0.3576909,-0.0278421,-0.4490222,0.3905407,-2.0268242,-0.7384822,-5.3122406,-0.1488519,0.2191357,-0.6840217,-0.16045,-0.0725679,0.2268199,-1.7260568,0.1059055,-0.1438158,-0.8681401,-0.0281502,-0.2958879,-0.0686261,-0.4387191,-1.8179892,-0.0182138,-0.6386157,-1.0907551,-0.2588181,0.37283,1.8153338,0.2567682,-0.4433263,0.2474378,-0.0448159,-1.0872446,0.141159,1.9771618,-0.4994422,0.0983636,0.2188548,0.2600939,-0.8431819,-1.0435762,4.4463409,1.8226425,-1.6987984,-1.3277854,1.6457868,-0.1952275,0.2776143,-1.2996474,-1.0512386,1.9195189,-0.0358756,0.6478093,-0.5308515,1.7761239,-0.1511075,0.692385,0.4971594,-0.4064471,-2.1136797,1.7202915,-2.3829678,1.1641953,-0.468301,-0.0302163,-0.0762002,-0.5240617,1.8573153,-5.5617357,-0.0241569,-0.1159786,-0.0067793,-0.2858826,-0.2247904,0.2169882,0.6768046,-1.8319652,0.0887485,4.171102,1.3669251,0.1469976,-0.9466786,0.1357332,-0.0141195,0.1089504,1.7313963,1.8972467,0.1390949,-0.7179173,0.2738491,-0.2579901,0.0775479,-0.3884887,1.3321509,1.0646615,-0.8347682,-0.1207234,0.529689,0.117007,1.8075188,-0.0722361,0.4391309,0.3725598,0.3706657,-0.1094793,-0.127569,1.7153207,-0.0286433,0.0128324,-0.0495236,0.0812923,0.6687186,0.0214883,4.6687114,1.1291773,1.4369496,-2.6626091,1.1805422,-0.1802066,0.3394698,1.3133911,-2.4897848,-0.5652222,-0.13816,1.4341621,-0.3435684,1.3963531,-0.1376029,1.6619777,0.4242394,-0.3627389,-2.1785079,0.9033679,1.721441,0.2002496,-0.8205648,0.0457343,0.0473447,-0.1992141,0.8229695,6.1956214,0.0673408,-1.0295218,0.1490296,-0.3576909,0.0278421,-0.4490225,0.3905407,2.0268242,-0.7384822,-5.3122406,0.148852,0.2191357,-0.6840217,0.16045,-0.0725679,-0.22682,-1.7260568,-0.1059053,0.1438158,-0.86814,0.0281502,-0.2958878,0.0686261,-0.4387193,-1.8179892,0.0182138,-0.6386155,-1.090755,0.2588183,0.3728297,1.8153338,-0.2567683,-0.4433264,-0.2474378,-0.0448157,1.0872447,-0.1411589,1.9771618,0.4994423,0.0983637,-0.2188548,0.260094,-0.8431819,1.0435762,4.4463409,1.8226426,1.6987987,-1.3277851,1.6457869,0.1952277,0.2776143,1.2996475,-1.0512386,-1.9195191,0.0358757,0.6478093,0.5308516,1.7761241,0.1511076,0.692385,0.4971594,0.406447,-2.1136797,1.7202914,2.3829677,1.1641951,-0.4683011,0.0302163,-0.0762002,0.5240618,1.8573153,5.5617358,0.0241569,-0.1159786,0.0067793,-0.2858827,0.2247903,0.2169882,0.6768046,1.8319652,0.0887485,4.1711019,-1.3669252,0.1469976,-0.9466786,-0.1357332,-0.0141194,-0.1089504,1.7313962,-1.8972467,-0.1390949,-0.7179173,-0.2738491,-0.2579901,-0.077548,-0.3884887,1.3321509,-1.0646616,-0.83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HyperPolar=52.128963,-0.0000054,14.156803,-0.0000017,-35.4253479,0.0000033,-13.8943264,-0.4925279,0.0000001,5.4264614 PG=CS [SG(C6H7N3O1),X(C8H20)] NImag=0 1 O1N 1 1. 2 90. 1 C1N 2 C1NO 3 C1NOX 0 1 C1N 2 C1NO 3 -C1NOX 0 4 C3C 1 C3CN 2 C3CNO 0 5 C3C 1 C3CN 2 -C3CNO 0 1 C5N 3 C5NX 2 180. 0 6 H3AC 4 H3ACC 1 H3ACCN 0 6 H3BC 4 H3BCC 1 H3BCCN 0 7 H3AC 5 H3ACC 1 -H3ACCN 0 7 H3BC 5 H3BCC 1 -H3BCCN 0 8 H5AC 1 H5ACN 3 0. 0 8 H5BC 1 H5BCN 3 180. 0 4 C6C 1 C6CN 2 C6CNO 0 15 H6AC 4 H6ACC 1 H6ACCN 0 15 H6BC 4 H6BCC 1 H6BCCN 0 15 H6CC 4 H6CCC 1 H6CCCN 0 4 C7C 1 C7CN 2 C7CNO 0 19 H7AC 4 H7ACC 1 H7ACCN 0 19 H7BC 4 H7BCC 1 H7BCCN 0 19 H7CC 4 H7CCC 1 H7CCCN 0 5 C6C 1 C6CN 2 -C6CNO 0 23 H6AC 5 H6ACC 1 -H6ACCN 0 23 H6BC 5 H6BCC 1 -H6BCCN 0 23 H6CC 5 H6CCC 1 -H6CCCN 0 5 C7C 1 C7CN 2 -C7CNO 0 27 H7AC 5 H7ACC 1 -H7ACCN 0 27 H7BC 5 H7BCC 1 -H7BCCN 0 27 H7CC 5 H7CCC 1 -H7CCCN 0 2 H1O 1 H1ON 3 180. 0 31 1. 2 90. 1 0. 0 31 C10H 32 C10HX 2 180. 0 33 N2C 31 N2CH 32 0. 0 33 N3C 31 N3CH 32 180. 0 34 C11N 33 C11NC 31 180. 0 35 C12N 33 C12NC 31 180. 0 36 H11C 34 H11CN 33 180. 0 37 H12C 35 H12CN 33 180. 0 34 C13N 33 C13NC 31 0. 0 35 C14N 33 C14NC 31 0. 0 40 H13AC 34 H13ACN 33 0. 0 40 H13BC 34 H13BCN 33 H13BCNC 0 40 H13BC 34 H13BCN 33 -H13BCNC 0 41 H14AC 35 H14ACN 33 0. 0 41 H14BC 35 H14BCN 33 H14BCNC 0 41 H14BC 35 H14BCN 33 -H14BCNC 0 Gaussian 03 28-Sep-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 3-21G FOpt #N hf/3-21G 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:3;4;5;6;7;14;18;22;26;31;34;35;38;39;1;32;33;2;8;9;10;11;12;13;15;16;17;19;20;21;23;24;25;27;28;29;30;36;37;40;41;42;43;44;45/rA:45nN0O0C0C0C0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0C0N0N0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0682,1.098,0;-1.2581,.5757,0;.2583,1.872,1.2914;.2583,1.872,-1.2914;1.6519,2.5615,1.2611;1.6519,2.5615,-1.2611;1.8692,3.4176,0;1.7638,3.1726,2.1541;2.4193,1.7918,1.2944;1.7638,3.1726,-2.1541;2.4193,1.7918,-1.2944;1.195,4.2694,0;2.8832,3.8122,0;.2583,.808,2.4248;.4688,1.2762,3.3814;1.013,.0519,2.2383;-.7099,.3222,2.4841;-.87,2.894,1.6136;-.8253,3.1604,2.6646;-.7824,3.8056,1.0379;-1.8374,2.4467,1.4131;.2583,.808,-2.4248;.4688,1.2762,-3.3814;1.013,.0519,-2.2383;-.7099,.3222,-2.4841;-.87,2.894,-1.6136;-.8253,3.1604,-2.6646;-.7824,3.8056,-1.0379;-1.8374,2.4467,-1.4131;-1.0972,-.4136,0;-.7249,-2.3013,0;.5431,-2.8476,0;-1.5093,-3.4394,0;.5313,-4.2657,0;-.7444,-4.634,0;1.4396,-4.8479,0;-1.2035,-5.6102,0;1.7757,-2.0405,0;-2.9815,-3.4191,0;1.4897,-.9889,0;2.3742,-2.255,.8868;2.3742,-2.255,-.8868;-3.3092,-2.3815,0;-3.3746,-3.9184,-.8872;-3.3746,-3.9184,.8872; mem=2Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=TEMPOH+NHC_Cs_2.chk #N hf/3-21G 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=5,11=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=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 83 146 Berny optimization. local minimum Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01555 0.01672 0.02249 0.03130 0.04475 0.07300 0.09042 0.09855 0.14022 0.23021 0.24322 0.25253 0.25466 0.31579 0.32425 0.33035 0.33562 0.33776 0.35111 0.37025 0.38557 0.42396 0.43655 0.45064 0.47166 0.47504 0.48020 0.48262 0.48449 0.49740 0.50362 0.51242 0.51962 0.55835 0.56712 0.58964 0.59402 0.60374 0.63195 0.68254 0.68907 0.69921 0.70123 0.73232 0.83457 0.86832 0.87108 0.88308 0.89578 0.90424 0.90471 0.90644 0.90763 0.92941 0.95511 0.96569 0.96840 0.96964 0.97055 0.98350 1.00003 1.00367 1.00465 1.01637 1.16190 1.22586 1.57143 2.40626 2.64006 2.91547 11.97939 22.64630 41.78723 -1.17855232e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000036 0.000526 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.971009e-08 Optimization completed. -- Stationary point found. 1 0.6867225 0.2204072 0.2196085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:3;4;5;6;7;14;18;22;26;31;34;35;38;39;1;32;33;2;8;9;10;11;12;13;15;16;17;19;20;21;23;24;25;27;28;29;30;36;37;40;41;42;43;44;45/rA:45nN0O0C0C0C0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0C0N0N0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9721,-.621,0;1.0625,.832,0;1.5458,-1.1017,1.2915;1.5458,-1.1017,-1.2915;1.5458,-2.641,1.2524;1.5458,-2.641,-1.2524;2.239,-3.1994,0;2.0204,-3.0112,2.1553;.5154,-2.9831,1.2539;2.0204,-3.0112,-2.1553;.5154,-2.9831,-1.2539;3.2908,-2.9426,0;2.1748,-4.2831,0;.5789,-.6241,2.3891;.9031,-.9854,3.3591;-.4189,-.9949,2.1927;.5515,.456,2.4044;2.9438,-.5386,1.6159;3.1679,-.7177,2.6622;3.7261,-.9945,1.0285;2.9413,.5251,1.4306;.5789,-.6241,-2.3891;.9031,-.9854,-3.3591;-.4189,-.9949,-2.1927;.5515,.456,-2.4044;2.9438,-.5386,-1.6159;3.1679,-.7177,-2.6622;3.7261,-.9945,-1.0285;2.9413,.5251,-1.4306;.1245,1.1419,0;-1.7528,1.6934,0;-2.8157,.8423,0;-2.345,2.9203,0;-4.0338,1.5272,0;-3.7404,2.8281,0;-4.9728,1.0277,0;-4.3728,3.6833,0;-2.685,-.6136,0;-1.6014,4.1752,0;-1.6326,-.8493,0;-3.1529,-1.0322,.8824;-3.1529,-1.0322,-.8824;-.5495,3.9369,0;-1.8367,4.7563,-.8826;-1.8367,4.7563,.8826; 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0.52191 0.52735 0.55347 0.55348 0.57335 0.66697 0.71108 0.84916 0.87654 0.89069 0.89323 0.92587 0.92900 0.93682 0.93774 0.94303 0.94709 0.95224 0.96383 0.98433 0.98835 1.01008 1.02752 1.03888 1.04563 1.06751 1.07340 1.08068 1.08594 1.09146 1.09603 1.10915 1.12502 1.13826 1.15216 1.16735 1.20094 1.21910 1.22181 1.22423 1.24826 1.26409 1.26478 1.28432 1.28952 1.30721 1.31041 1.31898 1.32605 1.34935 1.36957 1.37453 1.38151 1.38655 1.39814 1.39914 1.40528 1.40922 1.41735 1.42834 1.43227 1.43244 1.45542 1.45557 1.46149 1.46945 1.48412 1.50147 1.50352 1.50590 1.53424 1.54110 1.54471 1.55382 1.58138 1.58854 1.61499 1.66809 1.67165 1.72680 1.78742 1.80588 1.85083 1.89874 1.91134 1.92292 1.99297 2.04457 2.05358 2.05834 2.10933 2.11585 2.13474 2.15152 2.31569 2.33670 2.36125 2.43666 2.48929 2.56845 2.70307 2.95477 3.03371 3.11109 3.22996 3.55562 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N O C C C C C H H H H H H C H H H C H H H C H H H C H H H H C N N C C H H C C H H H H H H -0.354643 -0.586889 0.059753 0.059753 -0.363203 -0.363203 -0.427745 0.203792 0.204287 0.203792 0.204287 0.207110 0.205842 -0.525233 0.178791 0.195039 0.216538 -0.567329 0.183316 0.193329 0.239857 -0.525233 0.178791 0.195039 0.216538 -0.567329 0.183316 0.193329 0.239857 0.479160 0.520705 -0.893543 -0.898969 0.044506 0.038064 0.268351 0.267410 -0.363568 -0.326371 0.289601 0.206993 0.206993 0.249471 0.214826 0.214826 0.00000 0.9533 -4.0404 0.0000 4.1513 -105.9399 -94.0781 -117.0367 5.8374 0.0000 0.0000 -0.2550 11.6068 -11.3518 5.8374 0.0000 0.0000 -24.3958 -112.7230 0.0000 -19.3114 -46.0350 0.0000 -2.5527 8.9063 0.0000 0.0000 -1298.5477 -4692.5447 -1227.7803 -383.2084 0.0000 -353.1072 0.0000 0.0000 0.0000 -972.4492 -439.5469 -1119.5315 0.0000 0.0000 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1.24715 1.26121 1.27144 1.28124 1.29436 1.31442 1.31534 1.32470 1.32847 1.35245 1.36998 1.37908 1.38394 1.39233 1.39817 1.40169 1.40740 1.40959 1.42075 1.42766 1.43745 1.43885 1.45540 1.45664 1.46548 1.47330 1.49020 1.50402 1.50862 1.51357 1.54182 1.54632 1.55332 1.55702 1.58530 1.58649 1.61560 1.66404 1.68075 1.73649 1.78089 1.81517 1.85566 1.89170 1.91461 1.93540 1.99831 2.03717 2.05774 2.06975 2.10654 2.12284 2.15816 2.15908 2.33584 2.34942 2.38123 2.44524 2.51228 2.58828 2.70933 2.99281 3.05270 3.13500 3.24160 3.54919 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N O C C C C C H H H H H H C H H H C H H H C H H H C H H H H C N N C C H H C C H H H H H H -0.371392 -0.588435 0.051871 0.051871 -0.359215 -0.359215 -0.430594 0.203045 0.205175 0.203045 0.205175 0.208839 0.206743 -0.518585 0.178206 0.194050 0.219617 -0.563187 0.180715 0.193933 0.241977 -0.518585 0.178206 0.194050 0.219617 -0.563187 0.180715 0.193933 0.241977 0.476510 0.536002 -0.918192 -0.922758 0.052236 0.046026 0.268918 0.268256 -0.357830 -0.324189 0.287725 0.210432 0.210432 0.252461 0.216803 0.216803 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0558 1.0715 0.0000 4.1950 -101.5692 -98.7848 -116.9188 -7.8572 0.0000 0.0000 4.1884 6.9728 -11.1612 -7.8572 0.0000 0.0000 -80.6736 88.5770 0.0000 -38.3560 21.2577 0.0000 8.1780 -1.5393 0.0000 0.0000 -3377.2988 -2594.4691 -1207.3411 937.1821 0.0000 890.3784 0.0000 0.0000 0.0000 -987.7483 -852.4012 -696.8070 0.0000 0.0000 362.4488 (A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A') (A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(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-CL219 CPYE 2010-09-28T00:00:00.000 1 TEMPOH+NHC_Cs_2 0 1 O1N=1.45582085 C1N=1.49270483 C3C=1.53979828 C5N=2.8728312 H3AC=1.08511143 H3BC=1.08563948 H5AC=1.08268852 H5BC=1.0855491 C6C=1.53865474 H6AC=1.08464632 H6BC=1.08245552 H6CC=1.08062411 C7C=1.54172546 H7AC=1.08496011 H7BC=1.07927331 H7CC=1.079691 H1O=0.98782959 C10H=1.95667342 N2C=1.3616797 N3C=1.36231048 C11N=1.39735658 C12N=1.3984283 H11C=1.06359146 H12C=1.06362303 C13N=1.4617752 C14N=1.45864436 H13AC=1.07851826 H13BC=1.08294931 H14AC=1.07855837 H14BC=1.08258687 C1NO=107.3108214 C3CN=107.4550262 C5NX=60.27548624 H3ACC=108.65830827 H3BCC=108.36142505 H5ACN=102.44643668 H5BCN=150.44491878 C6CN=106.00732679 H6ACC=110.28893516 H6BCC=110.09439616 H6CCC=109.64874744 C7CN=114.38693104 H7ACC=109.25923057 H7BCC=112.8596627 H7CCC=108.75765138 H1ON=104.72405246 C10HX=88.08912673 N2CH=124.94362794 N3CH=132.1365455 C11NC=111.96805421 C12NC=111.9847369 H11CN=122.64604292 H12CN=122.70561606 C13NC=123.55481029 C14NC=123.58619661 H13ACN=107.75233597 H13BCN=110.2656195 H14ACN=107.88353102 H14BCN=110.5470331 C1NOX=64.9960303 C3CNO=184.02500202 H3ACCN=176.26330995 H3BCCN=-66.80965788 C6CNO=67.38917898 H6ACCN=176.87428421 H6BCCN=56.69664807 H6CCCN=-62.92088395 C7CNO=-51.29910044 H7ACCN=-194.93360639 H7BCCN=-75.03555794 H7CCCN=45.96874964 H13BCNC=119.70344492 H14BCNC=119.46722115 Version=AM64L-G03RevD.02 State=1-A' HF=-779.6580208 RMSD=5.531e-09 RMSF=1.770e-05 Thermal=0. Dipole=-1.6187777,0.,0.32173 PG=CS [SG(C6H7N3O1),X(C8H20)] 1 O1N 1 1. 2 90. 1 C1N 2 C1NO 3 C1NOX 0 1 C1N 2 C1NO 3 -C1NOX 0 4 C3C 1 C3CN 2 C3CNO 0 5 C3C 1 C3CN 2 -C3CNO 0 1 C5N 3 C5NX 2 180. 0 6 H3AC 4 H3ACC 1 H3ACCN 0 6 H3BC 4 H3BCC 1 H3BCCN 0 7 H3AC 5 H3ACC 1 -H3ACCN 0 7 H3BC 5 H3BCC 1 -H3BCCN 0 8 H5AC 1 H5ACN 3 0. 0 8 H5BC 1 H5BCN 3 180. 0 4 C6C 1 C6CN 2 C6CNO 0 15 H6AC 4 H6ACC 1 H6ACCN 0 15 H6BC 4 H6BCC 1 H6BCCN 0 15 H6CC 4 H6CCC 1 H6CCCN 0 4 C7C 1 C7CN 2 C7CNO 0 19 H7AC 4 H7ACC 1 H7ACCN 0 19 H7BC 4 H7BCC 1 H7BCCN 0 19 H7CC 4 H7CCC 1 H7CCCN 0 5 C6C 1 C6CN 2 -C6CNO 0 23 H6AC 5 H6ACC 1 -H6ACCN 0 23 H6BC 5 H6BCC 1 -H6BCCN 0 23 H6CC 5 H6CCC 1 -H6CCCN 0 5 C7C 1 C7CN 2 -C7CNO 0 27 H7AC 5 H7ACC 1 -H7ACCN 0 27 H7BC 5 H7BCC 1 -H7BCCN 0 27 H7CC 5 H7CCC 1 -H7CCCN 0 2 H1O 1 H1ON 3 180. 0 31 1. 2 90. 1 0. 0 31 C10H 32 C10HX 2 180. 0 33 N2C 31 N2CH 32 0. 0 33 N3C 31 N3CH 32 180. 0 34 C11N 33 C11NC 31 180. 0 35 C12N 33 C12NC 31 180. 0 36 H11C 34 H11CN 33 180. 0 37 H12C 35 H12CN 33 180. 0 34 C13N 33 C13NC 31 0. 0 35 C14N 33 C14NC 31 0. 0 40 H13AC 34 H13ACN 33 0. 0 40 H13BC 34 H13BCN 33 H13BCNC 0 40 H13BC 34 H13BCN 33 -H13BCNC 0 41 H14AC 35 H14ACN 33 0. 0 41 H14BC 35 H14BCN 33 H14BCNC 0 41 H14BC 35 H14BCN 33 -H14BCNC 0 Gaussian 03 73 CS[SG(C6H7N3O),X(C8H20)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:3;4;5;6;7;14;18;22;26;31;34;35;38;39;1;32;33;2;8;9;10;11;12;13;15;16;17;19;20;21;23;24;25;27;28;29;30;36;37;40;41;42;43;44;45/rA:45nN0O0C0C0C0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0C0N0N0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.4558;.6024,-1.2915,-.4442;.6024,1.2915,-.4442;.6979,-1.2524,-1.9805;.6979,1.2524,-1.9805;1.4244,0,-2.4948;1.1946,-2.1553,-2.3205;-.3092,-1.2539,-2.3859;1.1946,2.1553,-2.3205;-.3092,1.2539,-2.3859;2.4583,0,-2.1733;1.4276,0,-3.5804;-.3923,-2.3891,-.0275;-.0463,-3.3591,-.368;-1.3652,-2.1927,-.4595;-.4866,-2.4044,1.0488;1.9628,-1.6159,.2046;2.1975,-2.6622,.0398;2.7718,-1.0285,-.2019;1.8942,-1.4306,1.2661;-.3923,2.3891,-.0275;-.0463,3.3591,-.368;-1.3652,2.1927,-.4595;-.4866,2.4044,1.0488;1.9628,1.6159,.2046;2.1975,2.6622,.0398;2.7718,1.0285,-.2019;1.8942,1.4306,1.2661;-.9554,0,1.7069;-2.8633,0,2.1408;-3.8714,0,1.2254;-3.5305,0,3.3286;-5.1296,0,1.8333;-4.9175,0,3.15;-6.0358,0,1.2766;-5.6018,0,3.9642;-3.6506,0,-.2196;-2.8663,0,4.6272;-2.5855,0,-.3895;-4.0915,-.8824,-.6664;-4.0915,.8824,-.6664;-1.8016,0,4.4546;-3.1372,.8826,5.1926;-3.1372,-.8826,5.1926; 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 TEMPOH+NHC_Cs_2 Z-Matrix taken from the checkpoint file: TEMPOH+NHC_Cs_2.chk Charge = 0 Multiplicity = 1 N O,1,O1N X,1,1.,2,90. C,1,C1N,2,C1NO,3,C1NOX,0 C,1,C1N,2,C1NO,3,-C1NOX,0 C,4,C3C,1,C3CN,2,C3CNO,0 C,5,C3C,1,C3CN,2,-C3CNO,0 C,1,C5N,3,C5NX,2,180.,0 H,6,H3AC,4,H3ACC,1,H3ACCN,0 H,6,H3BC,4,H3BCC,1,H3BCCN,0 H,7,H3AC,5,H3ACC,1,-H3ACCN,0 H,7,H3BC,5,H3BCC,1,-H3BCCN,0 H,8,H5AC,1,H5ACN,3,0.,0 H,8,H5BC,1,H5BCN,3,180.,0 C,4,C6C,1,C6CN,2,C6CNO,0 H,15,H6AC,4,H6ACC,1,H6ACCN,0 H,15,H6BC,4,H6BCC,1,H6BCCN,0 H,15,H6CC,4,H6CCC,1,H6CCCN,0 C,4,C7C,1,C7CN,2,C7CNO,0 H,19,H7AC,4,H7ACC,1,H7ACCN,0 H,19,H7BC,4,H7BCC,1,H7BCCN,0 H,19,H7CC,4,H7CCC,1,H7CCCN,0 C,5,C6C,1,C6CN,2,-C6CNO,0 H,23,H6AC,5,H6ACC,1,-H6ACCN,0 H,23,H6BC,5,H6BCC,1,-H6BCCN,0 H,23,H6CC,5,H6CCC,1,-H6CCCN,0 C,5,C7C,1,C7CN,2,-C7CNO,0 H,27,H7AC,5,H7ACC,1,-H7ACCN,0 H,27,H7BC,5,H7BCC,1,-H7BCCN,0 H,27,H7CC,5,H7CCC,1,-H7CCCN,0 H,2,H1O,1,H1ON,3,180.,0 X,31,1.,2,90.,1,0.,0 C,31,C10H,32,C10HX,2,180.,0 N,33,N2C,31,N2CH,32,0.,0 N,33,N3C,31,N3CH,32,180.,0 C,34,C11N,33,C11NC,31,180.,0 C,35,C12N,33,C12NC,31,180.,0 H,36,H11C,34,H11CN,33,180.,0 H,37,H12C,35,H12CN,33,180.,0 C,34,C13N,33,C13NC,31,0.,0 C,35,C14N,33,C14NC,31,0.,0 H,40,H13AC,34,H13ACN,33,0.,0 H,40,H13BC,34,H13BCN,33,H13BCNC,0 H,40,H13BC,34,H13BCN,33,-H13BCNC,0 H,41,H14AC,35,H14ACN,33,0.,0 H,41,H14BC,35,H14BCN,33,H14BCNC,0 H,41,H14BC,35,H14BCN,33,-H14BCNC,0 Variables: O1N=1.45582085 C1N=1.49270483 C3C=1.53979828 C5N=2.8728312 H3AC=1.08511143 H3BC=1.08563948 H5AC=1.08268852 H5BC=1.0855491 C6C=1.53865474 H6AC=1.08464632 H6BC=1.08245552 H6CC=1.08062411 C7C=1.54172546 H7AC=1.08496011 H7BC=1.07927331 H7CC=1.079691 H1O=0.98782959 C10H=1.95667342 N2C=1.3616797 N3C=1.36231048 C11N=1.39735658 C12N=1.3984283 H11C=1.06359146 H12C=1.06362303 C13N=1.4617752 C14N=1.45864436 H13AC=1.07851826 H13BC=1.08294931 H14AC=1.07855837 H14BC=1.08258687 C1NO=107.3108214 C3CN=107.4550262 C5NX=60.27548624 H3ACC=108.65830827 H3BCC=108.36142505 H5ACN=102.44643668 H5BCN=150.44491878 C6CN=106.00732679 H6ACC=110.28893516 H6BCC=110.09439616 H6CCC=109.64874744 C7CN=114.38693104 H7ACC=109.25923057 H7BCC=112.8596627 H7CCC=108.75765138 H1ON=104.72405246 C10HX=88.08912673 N2CH=124.94362794 N3CH=132.1365455 C11NC=111.96805421 C12NC=111.9847369 H11CN=122.64604292 H12CN=122.70561606 C13NC=123.55481029 C14NC=123.58619661 H13ACN=107.75233597 H13BCN=110.2656195 H14ACN=107.88353102 H14BCN=110.5470331 C1NOX=64.9960303 C3CNO=184.02500202 H3ACCN=176.26330995 H3BCCN=-66.80965788 C6CNO=67.38917898 H6ACCN=176.87428421 H6BCCN=56.69664807 H6CCCN=-62.92088395 C7CNO=-51.29910044 H7ACCN=-194.93360639 H7BCCN=-75.03555794 H7CCCN=45.96874964 H13BCNC=119.70344492 H14BCNC=119.46722115 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) 0.01650 0.01795 0.02430 0.03529 0.04044 0.06264 0.08253 0.09759 0.12524 0.21320 0.22701 0.23051 0.23531 0.24158 0.28756 0.28909 0.29017 0.29608 0.29720 0.30091 0.31723 0.32179 0.35139 0.35255 0.36166 0.37628 0.38511 0.38649 0.40881 0.42071 0.42238 0.42543 0.43839 0.44462 0.45447 0.46237 0.47516 0.49247 0.51690 0.53676 0.56235 0.62044 0.62468 0.63252 0.68357 0.69166 0.70057 0.71257 0.72283 0.72792 0.73371 0.73663 0.74430 0.77243 0.79962 0.80729 0.81600 0.82084 0.83223 0.83650 0.83925 0.84176 0.86238 0.87499 1.05506 1.18131 1.52246 2.23357 2.55598 2.71075 10.34607 17.07417 32.25885 Angle between quadratic step and forces= 71.09 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000036 0.000722 0.000177 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.634814e-08 Optimization completed. -- Stationary point found. 1 0.000000 1.455821 0.000000 1.492705 2.375042 0.000000 1.492705 2.375042 2.583061 0.000000 2.445001 3.723431 1.539798 2.973421 0.000000 2.445001 3.723431 2.973421 1.539798 2.504879 0.000000 2.872831 4.199596 2.559115 2.559115 1.536554 1.536554 0.000000 3.384841 4.509223 2.148845 3.968898 1.085111 3.460501 2.174536 0.000000 2.713030 4.053009 2.145408 3.328768 1.085639 2.731385 2.142356 1.754439 0.000000 3.384841 4.509223 3.968898 2.148845 3.460501 1.085111 2.174536 4.310627 3.726721 0.000000 2.713030 4.053009 3.328768 2.145408 2.731385 1.085639 2.142356 3.726721 2.507847 1.754439 0.000000 3.281176 4.383294 2.846437 2.846437 2.169027 2.169027 1.082689 2.502807 3.045726 2.502807 3.045726 0.000000 3.854504 5.234631 3.490692 3.490692 2.158872 2.158872 1.085549 2.507373 2.452688 2.507373 2.452688 1.744176 0.000000 2.421226 2.839356 1.538655 3.835328 2.508869 4.273540 3.885302 2.798280 2.618667 5.331721 4.340543 4.293868 4.652132 0.000000 3.379485 3.822527 2.168251 4.696243 2.755360 4.941675 4.239103 2.607920 2.927954 5.980024 5.041924 4.562384 4.876008 1.084646 0.000000 2.623530 3.215617 2.164165 4.001438 2.730180 4.294056 4.090550 3.164975 2.389052 5.377837 4.087251 4.729039 4.727348 1.082456 1.763001 0.000000 2.667950 2.486666 2.157171 4.132161 3.450647 4.894116 4.689433 3.773723 3.626658 5.913530 5.021188 4.983506 5.556536 1.080624 1.764268 1.758342 0.000000 2.550592 2.833577 1.541725 3.274865 2.550843 3.821251 3.191846 2.693980 3.464663 4.603089 4.484266 2.917332 4.150128 2.489589 2.720862 3.442276 2.708153 0.000000 3.452267 3.731195 2.158129 4.290800 2.884056 4.653488 3.756224 2.614151 3.761759 5.457620 5.244407 3.471728 4.559107 2.605006 2.384644 3.628010 2.879110 1.084960 0.000000 2.963396 3.389544 2.198761 3.185579 2.741316 3.559123 2.851455 2.871602 3.783331 4.136795 4.412736 2.245520 3.778715 3.448646 3.660756 4.305436 3.751667 1.079273 1.748530 0.000000 2.690291 2.381325 2.147836 3.464652 3.464566 4.378372 4.051134 3.725383 4.268890 5.119764 5.039725 3.767459 5.074676 2.796463 3.186664 3.765929 2.581451 1.079691 1.764316 1.756948 0.000000 2.421226 2.839356 3.835328 1.538655 4.273540 2.508869 3.885302 5.331721 4.340543 2.798280 2.618667 4.293868 4.652132 4.778162 5.768610 4.703842 4.913743 4.651872 5.676906 4.660670 4.635883 0.000000 3.379485 3.822527 4.696243 2.168251 4.941675 2.755360 4.239103 5.980024 5.041924 2.607920 2.927954 4.562384 4.876008 5.768610 6.718148 5.707041 5.951363 5.395787 6.438722 5.217315 5.420027 1.084646 0.000000 2.623530 3.215617 4.001438 2.164165 4.294056 2.730180 4.090550 5.377837 4.087251 3.164975 2.389052 4.729039 4.727348 4.703842 5.707041 4.385456 4.917362 5.101175 6.042575 5.249540 5.170089 1.082456 1.763001 0.000000 2.667950 2.486666 4.132161 2.157171 4.894116 3.450647 4.689433 5.913530 5.021188 3.773723 3.626658 4.983506 5.556536 4.913743 5.951363 4.917362 4.808778 4.782770 5.821812 4.895577 4.519147 1.080624 1.764268 1.758342 0.000000 2.550592 2.833577 3.274865 1.541725 3.821251 2.550843 3.191846 4.603089 4.484266 2.693980 3.464663 2.917332 4.150128 4.651872 5.395787 5.101175 4.782770 3.231757 4.287721 2.795096 3.226823 2.489589 2.720862 3.442276 2.708153 0.000000 3.452267 3.731195 4.290800 2.158129 4.653488 2.884056 3.756224 5.457620 5.244407 2.614151 3.761759 3.471728 4.559107 5.676906 6.438722 6.042575 5.821812 4.287721 5.324476 3.742969 4.283354 2.605006 2.384644 3.628010 2.879110 1.084960 0.000000 2.963396 3.389544 3.185579 2.198761 3.559123 2.741316 2.851455 4.136795 4.412736 2.871602 3.783331 2.245520 3.778715 4.660670 5.217315 5.249540 4.895577 2.795096 3.742969 2.057002 2.995385 3.448646 3.660756 4.305436 3.751667 1.079273 1.748530 0.000000 2.690291 2.381325 3.464652 2.147836 4.378372 3.464566 4.051134 5.119764 5.039725 3.725383 4.268890 3.767459 5.074676 4.635883 5.420027 5.170089 4.519147 3.226823 4.283354 2.995385 2.861185 2.796463 3.186664 3.765929 2.581451 1.079691 1.764316 1.756948 0.000000 1.956080 0.987830 2.953247 2.953247 4.230696 4.230696 4.828869 5.048532 4.329084 5.048532 4.329084 5.168036 5.799480 3.005509 4.051523 3.109533 2.536506 3.658377 4.450579 4.312032 3.218891 3.005509 4.051523 3.109533 2.536506 3.658377 4.450579 4.312032 3.218891 0.000000 3.575173 2.944138 4.512349 4.512349 5.588945 5.588945 6.314609 6.404334 5.346716 6.404334 5.346716 6.850607 7.151548 4.063960 5.051049 3.716745 3.552794 5.445328 6.092146 6.188824 5.044429 4.063960 5.051049 3.716745 3.552794 5.445328 6.092146 6.188824 5.044429 1.956673 0.000000 4.060696 3.878239 4.946707 4.946707 5.720553 5.720553 6.471925 6.548487 5.225237 6.548487 5.225237 7.184386 7.153682 4.402488 5.334176 3.732021 4.155595 6.139285 6.732370 6.872234 5.940591 4.402488 5.334176 3.732021 4.155595 6.139285 6.732370 6.872234 5.940591 2.955483 1.361680 0.000000 4.852218 3.996471 5.743024 5.743024 6.901768 6.901768 7.646151 7.673593 6.678677 7.673593 6.678677 8.132389 8.503940 5.178797 6.089956 4.883262 4.499293 6.522787 7.121392 7.296708 5.977324 5.178797 6.089956 4.883262 4.499293 6.522787 7.121392 7.296708 5.977324 3.043215 1.362310 2.130630 0.000000 5.447349 5.143446 6.301592 6.301592 7.076244 7.076244 7.854166 7.867298 6.527658 7.867298 6.527658 8.580678 8.503247 5.622515 6.478323 4.922978 5.287115 7.454229 7.999412 8.223895 7.190425 5.622515 6.478323 4.922978 5.287115 7.454229 7.999412 8.223895 7.190425 4.176098 2.287002 1.397357 2.189244 0.000000 5.839857 5.201134 6.712263 6.712263 7.708612 7.708612 8.490205 8.481071 7.311262 8.481071 7.311262 9.096064 9.249758 6.023447 6.883863 5.518611 5.461540 7.656662 8.208783 8.450958 7.210764 6.023447 6.883863 5.518611 5.461540 7.656662 8.208783 8.450958 7.210764 4.216712 2.288640 2.190492 1.398428 1.333606 0.000000 6.169322 6.038463 6.978119 6.978119 7.584177 7.584177 8.359339 8.358376 6.912313 8.358376 6.912313 9.167906 8.904656 6.265618 7.061297 5.443955 6.051979 8.230296 8.740976 8.989905 8.058048 6.265618 7.061297 5.443955 6.051979 8.230296 8.740976 8.989905 8.058048 5.098603 3.288079 2.165018 3.238400 1.063591 2.181792 0.000000 6.862592 6.137769 7.719678 7.719678 8.751820 8.751820 9.543959 9.504403 8.361106 9.504403 8.361106 10.130806 10.311830 6.984349 7.804784 6.505856 6.359686 8.600512 9.127879 9.409163 8.094259 6.984349 7.804784 6.505856 6.359686 8.600512 9.127879 9.409163 8.094259 5.165717 3.289970 3.239665 2.166621 2.182586 1.063623 2.722460 0.000000 3.657171 4.016679 4.450382 4.450382 4.855772 4.855772 5.561686 5.703899 4.174925 5.703899 4.174925 6.413633 6.089586 4.044897 4.929109 3.176257 4.171413 5.856703 6.430773 6.504275 5.915969 4.044897 4.929109 3.176257 4.171413 5.856703 6.430773 6.504275 5.915969 3.312910 2.488244 1.461775 3.550217 2.530209 3.599863 2.815643 4.616449 0.000000 5.443013 4.274700 6.278379 6.278379 7.611400 7.611400 8.314640 8.331047 7.569324 8.331047 7.569324 8.636939 9.262923 5.787484 6.647341 5.738963 4.924266 6.744632 7.333070 7.494415 6.000496 5.787484 6.647341 5.738963 4.924266 6.744632 7.333070 7.494415 6.000496 3.489929 2.486374 3.547188 1.458644 3.595602 2.527806 4.612241 2.814741 4.909851 0.000000 2.614696 3.176500 3.440003 3.440003 3.857547 3.857547 4.529030 4.760582 3.277134 4.760582 3.277134 5.349912 5.127095 3.263299 4.210873 2.510415 3.500766 4.863258 5.490826 5.458425 4.985554 3.263299 4.210873 2.510415 3.500766 4.863258 5.490826 5.458425 4.985554 2.655600 2.545541 2.064311 3.836304 3.378342 4.238619 3.831481 5.296492 1.078518 5.024556 0.000000 4.238326 4.692896 4.716922 5.177649 4.980181 5.405824 5.877712 5.683208 4.171401 6.317154 4.671889 6.778567 6.303245 4.045094 4.752547 3.031945 4.272472 6.160486 6.574074 6.880628 6.313830 4.979508 5.868832 4.114892 5.171147 6.607203 7.253642 7.139561 6.701790 4.030725 3.188713 2.099096 4.129608 2.846938 4.003225 2.886897 4.950008 1.082949 5.504782 1.767319 0.000000 4.238326 4.692896 5.177649 4.716922 5.405824 4.980181 5.877712 6.317154 4.671889 5.683208 4.171401 6.778567 6.303245 4.979508 5.868832 4.114892 5.171147 6.607203 7.253642 7.139561 6.701790 4.045094 4.752547 3.031945 4.272472 6.160486 6.574074 6.880628 6.313830 4.030725 3.188713 2.099096 4.129608 2.846938 4.003225 2.886897 4.950008 1.082949 5.504782 1.767319 1.764845 0.000000 4.805150 3.498369 5.607602 5.607602 7.016188 7.016188 7.661733 7.715240 7.112851 7.715240 7.112851 7.878785 8.659628 5.271033 6.133663 5.398805 4.371455 5.902907 6.524683 6.607381 5.086507 5.271033 6.133663 5.398805 4.371455 5.902907 6.524683 6.607381 5.086507 2.875087 2.545779 3.835622 2.063288 4.236356 3.378015 5.294206 3.831724 5.026646 1.078558 4.907160 5.678722 5.678722 0.000000 6.130551 4.958242 7.105188 6.776738 8.409460 8.142328 8.982390 9.189084 8.366338 8.765291 8.097460 9.292115 9.928799 6.744475 7.646221 6.674077 5.916092 7.558558 8.220477 8.226132 6.788464 6.087177 6.826865 6.066488 5.148969 7.171278 7.627430 8.002394 6.405684 4.205844 3.188584 4.129945 2.099547 4.004134 2.849683 4.951363 2.891737 5.507641 1.082587 5.678280 6.193065 5.936229 1.762757 0.000000 6.130551 4.958242 6.776738 7.105188 8.142328 8.409460 8.982390 8.765291 8.097460 9.189084 8.366338 9.292115 9.928799 6.087177 6.826865 6.066488 5.148969 7.171278 7.627430 8.002394 6.405684 6.744475 7.646221 6.674077 5.916092 7.558558 8.220477 8.226132 6.788464 4.205844 3.188584 4.129945 2.099547 4.004134 2.849683 4.951363 2.891737 5.507641 1.082587 5.678280 5.936229 6.193065 1.762757 1.765160 0.000000 C14H27N3O CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 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0.6971041 0.2207945 0.2198625 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A') (A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(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 -779.658020835 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT900S 2010-09-28T18:37:36.000 -20.41593 -15.53840 -15.53651 -15.49309 -11.21222 -11.21192 -11.20950 -11.20294 -11.19870 -11.18758 -11.18714 -11.14851 -11.14634 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0.99206 1.01277 1.03524 1.04344 1.04936 1.06978 1.07626 1.08223 1.09038 1.09886 1.09985 1.11555 1.12931 1.14657 1.16272 1.17063 1.20495 1.22116 1.22270 1.22716 1.24715 1.26121 1.27144 1.28124 1.29436 1.31442 1.31534 1.32470 1.32847 1.35245 1.36998 1.37908 1.38394 1.39233 1.39817 1.40169 1.40740 1.40959 1.42075 1.42766 1.43745 1.43885 1.45540 1.45664 1.46548 1.47330 1.49020 1.50402 1.50862 1.51357 1.54182 1.54632 1.55332 1.55702 1.58530 1.58649 1.61560 1.66404 1.68075 1.73649 1.78089 1.81517 1.85566 1.89170 1.91461 1.93540 1.99831 2.03717 2.05774 2.06975 2.10654 2.12284 2.15816 2.15908 2.33584 2.34942 2.38123 2.44524 2.51228 2.58828 2.70933 2.99281 3.05270 3.13500 3.24160 3.54919 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N O C C C C C H H H H H H C H H H C H H H C H H H C H H H H C N N C C H H C C H H H H H H -0.371392 -0.588435 0.051871 0.051871 -0.359215 -0.359215 -0.430594 0.203045 0.205175 0.203045 0.205175 0.208839 0.206743 -0.518585 0.178206 0.194050 0.219617 -0.563187 0.180715 0.193933 0.241977 -0.518585 0.178206 0.194050 0.219617 -0.563187 0.180715 0.193933 0.241977 0.476510 0.536002 -0.918192 -0.922758 0.052236 0.046026 0.268918 0.268256 -0.357830 -0.324189 0.287725 0.210432 0.210432 0.252461 0.216803 0.216803 0.00000 154.523 -11.584 164.661 0.000 0.000 129.321 135.094 -0.412 144.154 0.000 0.000 111.418 -1.7891 -0.8928 0.0005 0.0009 0.0012 1.1569 19.9213 42.2199 45.5692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 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983.5190 1012.6237 1024.6768 1043.6816 1049.4593 1071.7191 1075.1035 1084.2022 1110.9436 1114.2866 1128.8357 1140.9757 1164.7420 1164.9765 1207.5675 1211.3962 1220.1221 1220.9443 1269.1561 1275.9576 1282.5072 1328.2828 1340.2944 1341.2793 1351.3924 1386.9800 1400.6182 1415.4153 1422.7731 1448.2355 1459.9005 1486.9690 1509.6109 1513.8456 1518.6516 1524.7989 1550.2494 1553.9954 1571.2284 1574.6364 1616.6269 1625.9646 1639.8618 1646.9068 1651.5014 1653.2351 1662.8578 1665.6193 1666.8778 1670.4008 1672.4251 1675.9876 1683.0259 1685.3080 1686.9196 1691.4185 1694.5882 1701.8803 1748.6085 3195.8554 3197.7561 3202.0682 3205.0326 3205.6435 3208.9678 3213.3958 3215.0483 3219.4374 3234.0968 3236.3465 3256.1225 3261.7385 3261.9083 3267.1512 3269.4753 3278.1779 3295.5101 3299.8482 3300.7865 3316.4614 3318.0291 3319.3407 3332.2224 3424.1109 3459.5831 3488.3511 3.7538 3.5467 3.4571 4.3599 3.3585 4.0107 1.1101 2.4652 3.1762 2.1422 1.0312 1.3746 1.0521 1.2551 1.5340 2.9935 2.2548 1.9776 2.3788 2.3386 2.6890 2.5777 3.7031 2.2895 1.8319 2.6371 2.8041 3.2578 2.7606 3.0605 3.2064 2.1212 4.4522 3.9538 3.4059 4.3101 4.8337 3.2442 2.4008 1.2791 2.8171 1.2411 1.3322 2.2863 1.9356 1.6438 1.8387 1.4130 1.6489 4.4063 3.4871 1.5048 1.7990 2.6619 1.7153 1.7565 2.1297 1.6569 2.3415 1.4478 1.5005 1.5670 1.3186 1.3076 2.5202 2.4116 2.4295 2.0123 1.7270 2.8826 2.4308 2.0523 6.4648 1.3036 5.1327 1.2690 1.4297 1.3499 2.2000 1.1988 1.1965 1.2002 1.1951 1.1679 1.1406 1.0840 1.1759 1.0776 1.0499 1.0561 1.0851 1.0535 1.0435 1.0515 1.0534 1.0758 1.0510 1.0546 1.0597 1.0462 1.0505 4.0399 1.0602 1.0564 1.0339 1.0428 1.0433 1.0344 1.0563 1.0445 1.0550 1.1002 1.1030 1.1042 1.1045 1.0971 1.0951 1.0966 1.0887 1.0828 1.0991 1.0967 1.0997 1.1001 1.1012 1.0992 1.0716 1.0904 1.1124 0.0009 0.0037 0.0042 0.0136 0.0166 0.0205 0.0107 0.0338 0.0601 0.0478 0.0288 0.0538 0.0505 0.0628 0.0799 0.1668 0.1273 0.1182 0.1427 0.1429 0.1770 0.2128 0.3202 0.2047 0.2013 0.3035 0.3632 0.4720 0.4208 0.5389 0.7071 0.4937 1.0962 1.1526 0.9979 1.3085 1.7792 1.2651 1.0267 0.5784 1.4153 0.6509 0.7128 1.3030 1.1694 1.0169 1.1800 0.9169 1.1158 3.0007 2.4151 1.0942 1.3161 1.9985 1.3157 1.4040 1.7029 1.4236 2.0245 1.2699 1.3179 1.4871 1.2648 1.2672 2.6198 2.5524 2.5752 2.1652 1.9574 3.3317 2.8692 2.4477 7.9889 1.6369 6.6865 1.7039 1.9304 1.8342 3.0137 1.6975 1.7025 1.7458 1.7458 1.7983 1.7766 1.7174 1.8791 1.7317 1.6907 1.7206 1.7736 1.7247 1.7155 1.7329 1.7433 1.7955 1.7588 1.7682 1.7862 1.7702 1.7926 7.2780 6.3800 6.3648 6.2461 6.3111 6.3166 6.2761 6.4263 6.3609 6.4426 6.7799 6.8066 6.8978 6.9232 6.8774 6.8871 6.9064 6.8932 6.9285 7.0517 7.0398 7.1264 7.1358 7.1484 7.1909 7.4028 7.6895 7.9753 1.0540 0.5492 0.2773 0.9548 0.0008 0.0544 0.3024 0.0162 1.7974 10.2284 0.0186 4.3616 0.7177 1.3193 0.6949 0.7467 0.0415 2.2553 0.9862 11.2542 1.1267 4.5145 11.6974 0.2576 2.0023 0.9693 7.0088 0.6411 0.0583 2.0402 5.6214 1.8170 3.3182 27.3676 10.4514 16.8592 28.0847 0.3021 3.0141 33.4493 0.1119 53.7280 36.6073 0.2150 2.7958 0.2507 5.7452 0.0001 8.8485 7.4042 10.6750 1.2141 0.2222 0.0892 0.0134 0.7616 3.9675 3.6330 18.3681 0.0401 1.9464 41.8981 0.1211 0.0755 23.3255 117.3517 2.2933 0.1663 3.5239 26.3274 0.7601 36.8919 12.6585 5.7069 7.0190 0.0361 3.0602 2.5276 75.2129 0.0503 29.1737 22.2330 10.0536 19.3346 14.5958 1.6662 12.5066 2.6923 0.3501 7.4338 1.3003 0.6518 8.0179 0.4514 7.7429 16.3568 20.0585 10.4160 6.0362 2.6258 3.6311 1.0171 10.1161 8.1330 37.1762 7.4219 32.7202 49.9768 29.9503 88.0062 27.3877 31.4415 25.4859 33.9359 32.4501 11.1485 10.0741 99.0487 69.0003 6.4957 0.0009 40.5243 7.4371 1.4708 1.0786 44.4422 1593.6168 1.7911 0.2889 1.6422 0.0284 2.0977 0.5193 0.9830 0.1674 0.1313 0.0009 0.1794 0.3396 0.2078 1.1927 0.0975 0.7830 0.2571 1.2306 0.7692 2.0122 0.1975 0.0770 0.1399 0.5950 1.1557 2.0359 0.4780 0.8214 0.0599 2.3228 0.1962 2.6994 16.0535 1.0338 10.2382 1.2124 1.3060 17.0097 3.2507 1.4608 5.6200 2.8901 8.5086 2.0139 0.4321 1.4479 8.9520 8.2120 14.5237 1.8073 6.5786 9.8778 4.3471 1.0065 1.6015 2.2653 8.7748 12.7430 2.1906 4.7845 20.6071 1.0525 5.0883 10.8235 3.5301 3.0450 3.6852 0.1750 3.2071 2.5274 5.0994 5.1278 6.6231 0.6520 2.8644 16.8990 12.6797 2.9356 1.0453 0.4286 0.0500 1.2529 2.1237 1.8886 1.8419 8.6377 7.8541 11.7618 2.8497 2.6497 28.0698 22.6165 8.2235 13.5732 24.9463 20.7169 15.5040 24.3891 10.1914 27.5483 28.3705 12.6745 1.0588 32.3291 36.8072 11.9904 75.3582 5.1475 39.5486 123.4921 72.3942 28.7793 430.3879 127.1245 47.2555 73.0175 84.9850 27.6913 6.6019 91.8828 53.6330 42.0461 10.4948 84.4626 49.1162 3.3069 116.2695 58.3629 352.2797 57.0645 105.1532 0.7500 0.5574 0.7500 0.7018 0.7500 0.7368 0.7500 0.7500 0.7425 0.7500 0.7500 0.7500 0.7316 0.7500 0.4346 0.6026 0.7500 0.7500 0.0935 0.3827 0.7500 0.6373 0.7500 0.4764 0.1655 0.7500 0.7233 0.4596 0.7500 0.7500 0.0672 0.5525 0.2203 0.7500 0.7500 0.0002 0.7442 0.7500 0.6846 0.7500 0.5925 0.7500 0.7500 0.7500 0.7210 0.7500 0.5962 0.7500 0.7177 0.1796 0.7090 0.5936 0.7500 0.6570 0.7500 0.6833 0.7500 0.4657 0.5137 0.7500 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(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(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-CL219 CPYE 2010-09-28T00:00:00.000 1 TEMPOH+NHC_Cs_2 0 1 O1N=1.45582085 C1N=1.49270483 C3C=1.53979828 C5N=2.8728312 H3AC=1.08511143 H3BC=1.08563948 H5AC=1.08268852 H5BC=1.0855491 C6C=1.53865474 H6AC=1.08464632 H6BC=1.08245552 H6CC=1.08062411 C7C=1.54172546 H7AC=1.08496011 H7BC=1.07927331 H7CC=1.079691 H1O=0.98782959 C10H=1.95667342 N2C=1.3616797 N3C=1.36231048 C11N=1.39735658 C12N=1.3984283 H11C=1.06359146 H12C=1.06362303 C13N=1.4617752 C14N=1.45864436 H13AC=1.07851826 H13BC=1.08294931 H14AC=1.07855837 H14BC=1.08258687 C1NO=107.3108214 C3CN=107.4550262 C5NX=60.27548624 H3ACC=108.65830827 H3BCC=108.36142505 H5ACN=102.44643668 H5BCN=150.44491878 C6CN=106.00732679 H6ACC=110.28893516 H6BCC=110.09439616 H6CCC=109.64874744 C7CN=114.38693104 H7ACC=109.25923057 H7BCC=112.8596627 H7CCC=108.75765138 H1ON=104.72405246 C10HX=88.08912673 N2CH=124.94362794 N3CH=132.1365455 C11NC=111.96805421 C12NC=111.9847369 H11CN=122.64604292 H12CN=122.70561606 C13NC=123.55481029 C14NC=123.58619661 H13ACN=107.75233597 H13BCN=110.2656195 H14ACN=107.88353102 H14BCN=110.5470331 C1NOX=64.9960303 C3CNO=184.02500202 H3ACCN=176.26330995 H3BCCN=-66.80965788 C6CNO=67.38917898 H6ACCN=176.87428421 H6BCCN=56.69664807 H6CCCN=-62.92088395 C7CNO=-51.29910044 H7ACCN=-194.93360639 H7BCCN=-75.03555794 H7CCCN=45.96874964 H13BCNC=119.70344492 H14BCNC=119.46722115 Version=AM64L-G03RevD.02 State=1-A' HF=-779.6580208 RMSD=1.823e-09 RMSF=1.770e-05 ZeroPoint=0.4334554 Thermal=0.4525847 Dipole=-1.6187782,0.,0.32173 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HyperPolar=42.1838678,-0.0000012,64.237453,-0.0000095,-86.6876871,0.0000035,-50.5132555,-9.0593778,-0.0000026,20.1081375 PG=CS [SG(C6H7N3O1),X(C8H20)] NImag=0 1 O1N 1 1. 2 90. 1 C1N 2 C1NO 3 C1NOX 0 1 C1N 2 C1NO 3 -C1NOX 0 4 C3C 1 C3CN 2 C3CNO 0 5 C3C 1 C3CN 2 -C3CNO 0 1 C5N 3 C5NX 2 180. 0 6 H3AC 4 H3ACC 1 H3ACCN 0 6 H3BC 4 H3BCC 1 H3BCCN 0 7 H3AC 5 H3ACC 1 -H3ACCN 0 7 H3BC 5 H3BCC 1 -H3BCCN 0 8 H5AC 1 H5ACN 3 0. 0 8 H5BC 1 H5BCN 3 180. 0 4 C6C 1 C6CN 2 C6CNO 0 15 H6AC 4 H6ACC 1 H6ACCN 0 15 H6BC 4 H6BCC 1 H6BCCN 0 15 H6CC 4 H6CCC 1 H6CCCN 0 4 C7C 1 C7CN 2 C7CNO 0 19 H7AC 4 H7ACC 1 H7ACCN 0 19 H7BC 4 H7BCC 1 H7BCCN 0 19 H7CC 4 H7CCC 1 H7CCCN 0 5 C6C 1 C6CN 2 -C6CNO 0 23 H6AC 5 H6ACC 1 -H6ACCN 0 23 H6BC 5 H6BCC 1 -H6BCCN 0 23 H6CC 5 H6CCC 1 -H6CCCN 0 5 C7C 1 C7CN 2 -C7CNO 0 27 H7AC 5 H7ACC 1 -H7ACCN 0 27 H7BC 5 H7BCC 1 -H7BCCN 0 27 H7CC 5 H7CCC 1 -H7CCCN 0 2 H1O 1 H1ON 3 180. 0 31 1. 2 90. 1 0. 0 31 C10H 32 C10HX 2 180. 0 33 N2C 31 N2CH 32 0. 0 33 N3C 31 N3CH 32 180. 0 34 C11N 33 C11NC 31 180. 0 35 C12N 33 C12NC 31 180. 0 36 H11C 34 H11CN 33 180. 0 37 H12C 35 H12CN 33 180. 0 34 C13N 33 C13NC 31 0. 0 35 C14N 33 C14NC 31 0. 0 40 H13AC 34 H13ACN 33 0. 0 40 H13BC 34 H13BCN 33 H13BCNC 0 40 H13BC 34 H13BCN 33 -H13BCNC 0 41 H14AC 35 H14ACN 33 0. 0 41 H14BC 35 H14BCN 33 H14BCNC 0 41 H14BC 35 H14BCN 33 -H14BCNC 0 Gaussian 03 28-Sep-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 6-31G(d) FOpt #N hf/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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:3;4;5;6;7;14;18;22;26;31;34;35;38;39;1;32;33;2;8;9;10;11;12;13;15;16;17;19;20;21;23;24;25;27;28;29;30;36;37;40;41;42;43;44;45/rA:45nN0O0C0C0C0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0C0N0N0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9721,-.621,0;1.0625,.832,0;1.5458,-1.1017,1.2915;1.5458,-1.1017,-1.2915;1.5458,-2.641,1.2524;1.5458,-2.641,-1.2524;2.239,-3.1994,0;2.0204,-3.0112,2.1553;.5154,-2.9831,1.2539;2.0204,-3.0112,-2.1553;.5154,-2.9831,-1.2539;3.2908,-2.9426,0;2.1748,-4.2831,0;.5789,-.6241,2.3891;.9031,-.9854,3.3591;-.4189,-.9949,2.1927;.5515,.456,2.4044;2.9438,-.5386,1.6159;3.1679,-.7177,2.6622;3.7261,-.9945,1.0285;2.9413,.5251,1.4306;.5789,-.6241,-2.3891;.9031,-.9854,-3.3591;-.4189,-.9949,-2.1927;.5515,.456,-2.4044;2.9438,-.5386,-1.6159;3.1679,-.7177,-2.6622;3.7261,-.9945,-1.0285;2.9413,.5251,-1.4306;.1245,1.1419,0;-1.7528,1.6934,0;-2.8157,.8423,0;-2.345,2.9203,0;-4.0338,1.5272,0;-3.7404,2.8281,0;-4.9728,1.0277,0;-4.3728,3.6833,0;-2.685,-.6136,0;-1.6014,4.1752,0;-1.6326,-.8493,0;-3.1529,-1.0322,.8824;-3.1529,-1.0322,-.8824;-.5495,3.9369,0;-1.8367,4.7563,-.8826;-1.8367,4.7563,.8826; mem=2Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=TEMPOH+NHC_Cs_2.chk #N hf/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 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 83 146 Berny optimization. local minimum Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01212 0.01787 0.02299 0.02942 0.04061 0.04419 0.06449 0.09795 0.12516 0.21320 0.22657 0.23065 0.23417 0.23643 0.28764 0.28903 0.29019 0.29575 0.29704 0.30141 0.31698 0.32192 0.35074 0.35126 0.36147 0.36651 0.38483 0.38654 0.40962 0.42071 0.42243 0.42513 0.43828 0.44349 0.45453 0.46320 0.47390 0.49250 0.51691 0.52727 0.56725 0.62035 0.62465 0.63254 0.68376 0.69186 0.70055 0.71260 0.72284 0.72790 0.73364 0.73651 0.74449 0.77243 0.79966 0.80747 0.81606 0.82084 0.83230 0.83655 0.83925 0.84169 0.86098 0.87230 1.05665 1.18149 1.52214 2.23511 2.55598 2.71060 10.34645 17.09123 32.25883 -1.11875428e-08 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000035 0.000190 0.000048 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.839610e-09 Optimization completed. -- Stationary point found. 1 0.6971041 0.2207945 0.2198625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 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Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N O C C C C C H H H H H H C H H H C H H H C H H H C H H H H C N N C C H H C C H H H H H H -0.333798 -0.687635 0.198669 0.198669 -0.309576 -0.309576 -0.325616 0.160403 0.157068 0.160403 0.157068 0.158907 0.161742 -0.468253 0.144821 0.155313 0.179108 -0.488365 0.146756 0.152639 0.194705 -0.468253 0.144821 0.155313 0.179108 -0.488365 0.146756 0.152639 0.194705 0.512967 0.284252 -0.616874 -0.615593 -0.000477 -0.002330 0.224340 0.224289 -0.294053 -0.282271 0.230908 0.173218 0.173218 0.217118 0.175554 0.175554 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8766 1.2439 0.0000 4.0713 -100.5564 -98.8437 -116.0229 -7.1625 0.0000 0.0000 4.5846 6.2973 -10.8819 -7.1625 0.0000 0.0000 -84.5230 84.6522 0.0000 -34.6926 20.6647 0.0000 5.9625 -1.2210 0.0000 0.0000 -3468.4461 -2785.7425 -1214.2317 997.8708 0.0000 954.7105 0.0000 0.0000 0.0000 -1042.3755 -863.6756 -725.8783 0.0000 0.0000 380.7741 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(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A") (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A") (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(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-CL219 CPYE 2010-09-28T00:00:00.000 1 TEMPOH+NHC_Cs_2 0 1 O1N=1.39720675 C1N=1.47464293 C3C=1.53830675 C5N=2.86577969 H3AC=1.08665322 H3BC=1.08743049 H5AC=1.08548291 H5BC=1.08693069 C6C=1.53541169 H6AC=1.08635638 H6BC=1.08440093 H6CC=1.08238073 C7C=1.54113952 H7AC=1.08629977 H7BC=1.08135735 H7CC=1.08187679 H1O=0.96131856 C10H=2.10104477 N2C=1.34649625 N3C=1.34700114 C11N=1.38413395 C12N=1.38433887 H11C=1.06905488 H12C=1.06906205 C13N=1.44664783 C14N=1.44588112 H13AC=1.07835373 H13BC=1.08420818 H14AC=1.07868621 H14BC=1.08404947 C1NO=108.6314308 C3CN=107.87080381 C5NX=63.82012402 H3ACC=108.79408846 H3BCC=108.45936801 H5ACN=103.79998288 H5BCN=149.98572257 C6CN=106.86276498 H6ACC=110.23290911 H6BCC=110.53147949 H6CCC=111.21645911 C7CN=114.78599966 H7ACC=109.51183897 H7BCC=113.21376235 H7CCC=110.31837158 H1ON=105.37186717 C10HX=93.89589867 N2CH=129.216178 N3CH=127.46378735 C11NC=111.98332297 C12NC=111.99687943 H11CN=122.78271874 H12CN=122.81709134 C13NC=123.78991508 C14NC=123.74325034 H13ACN=108.18791268 H13BCN=110.6185301 H14ACN=108.22775763 H14BCN=110.72685169 C1NOX=66.51265992 C3CNO=181.64374911 H3ACCN=175.03259379 H3BCCN=-69.11878996 C6CNO=65.36692984 H6ACCN=172.6151714 H6BCCN=52.92738285 H6CCCN=-67.4306339 C7CNO=-53.95130735 H7ACCN=-193.68488309 H7BCCN=-74.19722755 H7CCCN=47.37615405 H13BCNC=119.68147075 H14BCNC=119.57506801 Version=AM64L-G03RevD.02 State=1-A' HF=-783.9764379 RMSD=5.341e-09 RMSF=5.363e-06 Thermal=0. Dipole=-1.5345724,0.,0.4590798 PG=CS [SG(C6H7N3O1),X(C8H20)] 1 O1N 1 1. 2 90. 1 C1N 2 C1NO 3 C1NOX 0 1 C1N 2 C1NO 3 -C1NOX 0 4 C3C 1 C3CN 2 C3CNO 0 5 C3C 1 C3CN 2 -C3CNO 0 1 C5N 3 C5NX 2 180. 0 6 H3AC 4 H3ACC 1 H3ACCN 0 6 H3BC 4 H3BCC 1 H3BCCN 0 7 H3AC 5 H3ACC 1 -H3ACCN 0 7 H3BC 5 H3BCC 1 -H3BCCN 0 8 H5AC 1 H5ACN 3 0. 0 8 H5BC 1 H5BCN 3 180. 0 4 C6C 1 C6CN 2 C6CNO 0 15 H6AC 4 H6ACC 1 H6ACCN 0 15 H6BC 4 H6BCC 1 H6BCCN 0 15 H6CC 4 H6CCC 1 H6CCCN 0 4 C7C 1 C7CN 2 C7CNO 0 19 H7AC 4 H7ACC 1 H7ACCN 0 19 H7BC 4 H7BCC 1 H7BCCN 0 19 H7CC 4 H7CCC 1 H7CCCN 0 5 C6C 1 C6CN 2 -C6CNO 0 23 H6AC 5 H6ACC 1 -H6ACCN 0 23 H6BC 5 H6BCC 1 -H6BCCN 0 23 H6CC 5 H6CCC 1 -H6CCCN 0 5 C7C 1 C7CN 2 -C7CNO 0 27 H7AC 5 H7ACC 1 -H7ACCN 0 27 H7BC 5 H7BCC 1 -H7BCCN 0 27 H7CC 5 H7CCC 1 -H7CCCN 0 2 H1O 1 H1ON 3 180. 0 31 1. 2 90. 1 0. 0 31 C10H 32 C10HX 2 180. 0 33 N2C 31 N2CH 32 0. 0 33 N3C 31 N3CH 32 180. 0 34 C11N 33 C11NC 31 180. 0 35 C12N 33 C12NC 31 180. 0 36 H11C 34 H11CN 33 180. 0 37 H12C 35 H12CN 33 180. 0 34 C13N 33 C13NC 31 0. 0 35 C14N 33 C14NC 31 0. 0 40 H13AC 34 H13ACN 33 0. 0 40 H13BC 34 H13BCN 33 H13BCNC 0 40 H13BC 34 H13BCN 33 -H13BCNC 0 41 H14AC 35 H14ACN 33 0. 0 41 H14BC 35 H14BCN 33 H14BCNC 0 41 H14BC 35 H14BCN 33 -H14BCNC 0 Gaussian 03 73 CS[SG(C6H7N3O),X(C8H20)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:3;4;5;6;7;14;18;22;26;31;34;35;38;39;1;32;33;2;8;9;10;11;12;13;15;16;17;19;20;21;23;24;25;27;28;29;30;36;37;40;41;42;43;44;45/rA:45nN0O0C0C0C0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0C0N0N0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.3972;.5569,-1.2816,-.4711;.5569,1.2816,-.4711;.5874,-1.2463,-2.0087;.5874,1.2463,-2.0087;1.2644,0,-2.5718;1.0764,-2.1469,-2.3699;-.4364,-1.2758,-2.3741;1.0764,2.1469,-2.3699;-.4364,1.2758,-2.3741;2.3246,0,-2.3391;1.1917,0,-3.6563;-.4219,-2.3805,-.0331;-.1324,-3.3349,-.4636;-1.4278,-2.1483,-.3652;-.4353,-2.4865,1.044;1.9433,-1.6335,.1027;2.1644,-2.678,-.0978;2.7442,-1.0495,-.3295;1.9548,-1.486,1.1744;-.4219,2.3805,-.0331;-.1324,3.3349,-.4636;-1.4278,2.1483,-.3652;-.4353,2.4865,1.044;1.9433,1.6335,.1027;2.1644,2.678,-.0978;2.7442,1.0495,-.3295;1.9548,1.486,1.1744;-.9269,0,1.652;-2.9103,0,2.3453;-4.0582,0,1.6415;-3.3309,0,3.625;-5.1708,0,2.4648;-4.7122,0,3.7168;-6.1707,0,2.0866;-5.2308,0,4.6516;-4.1156,0,.196;-2.4395,0,4.7634;-3.1052,0,-.181;-4.6328,-.8816,-.1656;-4.6328,.8816,-.1656;-1.4248,0,4.3974;-2.597,.8818,5.374;-2.597,-.8818,5.374; 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 TEMPOH+NHC_Cs_2 Z-Matrix taken from the checkpoint file: TEMPOH+NHC_Cs_2.chk Charge = 0 Multiplicity = 1 N O,1,O1N X,1,1.,2,90. C,1,C1N,2,C1NO,3,C1NOX,0 C,1,C1N,2,C1NO,3,-C1NOX,0 C,4,C3C,1,C3CN,2,C3CNO,0 C,5,C3C,1,C3CN,2,-C3CNO,0 C,1,C5N,3,C5NX,2,180.,0 H,6,H3AC,4,H3ACC,1,H3ACCN,0 H,6,H3BC,4,H3BCC,1,H3BCCN,0 H,7,H3AC,5,H3ACC,1,-H3ACCN,0 H,7,H3BC,5,H3BCC,1,-H3BCCN,0 H,8,H5AC,1,H5ACN,3,0.,0 H,8,H5BC,1,H5BCN,3,180.,0 C,4,C6C,1,C6CN,2,C6CNO,0 H,15,H6AC,4,H6ACC,1,H6ACCN,0 H,15,H6BC,4,H6BCC,1,H6BCCN,0 H,15,H6CC,4,H6CCC,1,H6CCCN,0 C,4,C7C,1,C7CN,2,C7CNO,0 H,19,H7AC,4,H7ACC,1,H7ACCN,0 H,19,H7BC,4,H7BCC,1,H7BCCN,0 H,19,H7CC,4,H7CCC,1,H7CCCN,0 C,5,C6C,1,C6CN,2,-C6CNO,0 H,23,H6AC,5,H6ACC,1,-H6ACCN,0 H,23,H6BC,5,H6BCC,1,-H6BCCN,0 H,23,H6CC,5,H6CCC,1,-H6CCCN,0 C,5,C7C,1,C7CN,2,-C7CNO,0 H,27,H7AC,5,H7ACC,1,-H7ACCN,0 H,27,H7BC,5,H7BCC,1,-H7BCCN,0 H,27,H7CC,5,H7CCC,1,-H7CCCN,0 H,2,H1O,1,H1ON,3,180.,0 X,31,1.,2,90.,1,0.,0 C,31,C10H,32,C10HX,2,180.,0 N,33,N2C,31,N2CH,32,0.,0 N,33,N3C,31,N3CH,32,180.,0 C,34,C11N,33,C11NC,31,180.,0 C,35,C12N,33,C12NC,31,180.,0 H,36,H11C,34,H11CN,33,180.,0 H,37,H12C,35,H12CN,33,180.,0 C,34,C13N,33,C13NC,31,0.,0 C,35,C14N,33,C14NC,31,0.,0 H,40,H13AC,34,H13ACN,33,0.,0 H,40,H13BC,34,H13BCN,33,H13BCNC,0 H,40,H13BC,34,H13BCN,33,-H13BCNC,0 H,41,H14AC,35,H14ACN,33,0.,0 H,41,H14BC,35,H14BCN,33,H14BCNC,0 H,41,H14BC,35,H14BCN,33,-H14BCNC,0 Variables: O1N=1.39720675 C1N=1.47464293 C3C=1.53830675 C5N=2.86577969 H3AC=1.08665322 H3BC=1.08743049 H5AC=1.08548291 H5BC=1.08693069 C6C=1.53541169 H6AC=1.08635638 H6BC=1.08440093 H6CC=1.08238073 C7C=1.54113952 H7AC=1.08629977 H7BC=1.08135735 H7CC=1.08187679 H1O=0.96131856 C10H=2.10104477 N2C=1.34649625 N3C=1.34700114 C11N=1.38413395 C12N=1.38433887 H11C=1.06905488 H12C=1.06906205 C13N=1.44664783 C14N=1.44588112 H13AC=1.07835373 H13BC=1.08420818 H14AC=1.07868621 H14BC=1.08404947 C1NO=108.6314308 C3CN=107.87080381 C5NX=63.82012402 H3ACC=108.79408846 H3BCC=108.45936801 H5ACN=103.79998288 H5BCN=149.98572257 C6CN=106.86276498 H6ACC=110.23290911 H6BCC=110.53147949 H6CCC=111.21645911 C7CN=114.78599966 H7ACC=109.51183897 H7BCC=113.21376235 H7CCC=110.31837158 H1ON=105.37186717 C10HX=93.89589867 N2CH=129.216178 N3CH=127.46378735 C11NC=111.98332297 C12NC=111.99687943 H11CN=122.78271874 H12CN=122.81709134 C13NC=123.78991508 C14NC=123.74325034 H13ACN=108.18791268 H13BCN=110.6185301 H14ACN=108.22775763 H14BCN=110.72685169 C1NOX=66.51265992 C3CNO=181.64374911 H3ACCN=175.03259379 H3BCCN=-69.11878996 C6CNO=65.36692984 H6ACCN=172.6151714 H6BCCN=52.92738285 H6CCCN=-67.4306339 C7CNO=-53.95130735 H7ACCN=-193.68488309 H7BCCN=-74.19722755 H7CCCN=47.37615405 H13BCNC=119.68147075 H14BCNC=119.57506801 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) 0.01170 0.01475 0.02036 0.02579 0.03350 0.03815 0.06323 0.09529 0.12405 0.21426 0.21939 0.22451 0.22713 0.23661 0.27543 0.27757 0.29033 0.29997 0.31234 0.31464 0.33288 0.34999 0.35228 0.36016 0.36806 0.39224 0.39249 0.39447 0.41778 0.41919 0.41949 0.42259 0.45110 0.46481 0.48813 0.50008 0.51047 0.54622 0.55137 0.56560 0.58100 0.60055 0.60377 0.62013 0.67724 0.68624 0.69458 0.70649 0.71589 0.72431 0.73720 0.74031 0.74197 0.77221 0.78604 0.79455 0.79529 0.79750 0.80305 0.80639 0.81089 0.82047 0.82267 0.85549 1.04874 1.16293 1.42776 2.18539 2.40483 2.63944 10.05069 18.28403 32.46135 Angle between quadratic step and forces= 84.60 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000035 0.000239 0.000060 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.192836e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.397207 0.000000 1.474643 2.333079 0.000000 1.474643 2.333079 2.563176 0.000000 2.435818 3.674042 1.538307 2.958943 0.000000 2.435818 3.674042 2.958943 1.538307 2.492595 0.000000 2.865780 4.165516 2.560422 2.560422 1.525980 1.525980 0.000000 3.374120 4.467605 2.150414 3.953513 1.086653 3.447280 2.164586 0.000000 2.730324 4.005147 2.146676 3.338921 1.087430 2.746377 2.135246 1.745712 0.000000 3.374120 4.467605 3.953513 2.150414 3.447280 1.086653 2.164586 4.293888 3.742159 0.000000 2.730324 4.005147 3.338921 2.146676 2.746377 1.087430 2.135246 3.742159 2.551590 1.745712 0.000000 3.297727 4.400400 2.873399 2.873399 2.163413 2.163413 1.085483 2.483605 3.041706 2.483605 3.041706 0.000000 3.845583 5.192097 3.491516 3.491516 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(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(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 -783.976437936 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT2864.500S 2010-09-28T20:19:55.000 -20.53476 -15.60836 -15.60780 -15.56819 -11.26224 -11.26135 -11.25969 -11.25889 -11.24291 -11.24043 -11.24041 -11.20437 -11.20178 -11.20169 -11.18694 -11.18693 -11.18469 -11.18468 -1.37310 -1.35721 -1.21908 -1.14764 -1.06867 -1.04634 -1.02667 -0.98490 -0.95884 -0.93061 -0.91921 -0.90740 -0.90504 -0.81211 -0.81002 -0.77392 -0.77108 -0.71191 -0.69442 -0.66299 -0.65125 -0.62955 -0.62702 -0.62252 -0.61206 -0.61137 -0.60548 -0.59041 -0.58408 -0.55871 -0.55742 -0.55464 -0.55085 -0.53970 -0.53443 -0.53206 -0.52710 -0.51341 -0.50761 -0.49890 -0.49241 -0.48664 -0.47047 -0.44603 -0.44425 -0.44208 -0.41419 -0.40403 -0.39558 -0.36660 -0.32635 -0.32545 0.19261 0.21387 0.21946 0.24650 0.24736 0.26838 0.27050 0.27079 0.27711 0.28152 0.29529 0.30441 0.30941 0.31568 0.32185 0.32294 0.33134 0.33372 0.33928 0.34503 0.34515 0.34980 0.35334 0.36257 0.37091 0.37733 0.38591 0.39120 0.40128 0.40158 0.41195 0.41593 0.42044 0.42743 0.42815 0.44546 0.45192 0.46618 0.47481 0.47971 0.50359 0.50706 0.52227 0.53176 0.53623 0.56888 0.67519 0.68336 0.68530 0.70012 0.70974 0.71957 0.73063 0.73826 0.74719 0.75987 0.76990 0.77924 0.78473 0.80803 0.80856 0.81513 0.84937 0.87004 0.88012 0.88839 0.89172 0.89515 0.90796 0.91413 0.91897 0.94832 0.94858 0.96684 0.97571 0.98437 1.00778 1.01217 1.02974 1.03455 1.04180 1.04872 1.06336 1.06933 1.08263 1.08491 1.09080 1.09467 1.10201 1.11879 1.12402 1.14956 1.15243 1.15584 1.16435 1.17275 1.17753 1.17934 1.18240 1.18712 1.18985 1.18999 1.20584 1.21122 1.21555 1.22443 1.23459 1.23734 1.24466 1.24714 1.24801 1.25510 1.26855 1.27710 1.28471 1.29599 1.30260 1.31335 1.31586 1.33344 1.33472 1.34175 1.35460 1.38615 1.42022 1.42343 1.43177 1.45512 1.51994 1.52644 1.53867 1.55097 1.56401 1.58052 1.58225 1.61781 1.62048 1.62621 1.63753 1.72048 1.74216 1.75494 1.77131 1.78464 1.79395 1.80289 1.82895 1.84271 1.87525 1.91081 1.92832 1.95352 1.98324 1.98794 2.01172 2.02553 2.08382 2.10340 2.11310 2.15032 2.16709 2.17830 2.19149 2.22207 2.22422 2.23984 2.24383 2.24802 2.26051 2.26386 2.29706 2.29861 2.29901 2.31221 2.34322 2.36674 2.37728 2.38629 2.38913 2.40267 2.41940 2.43600 2.43611 2.45077 2.46430 2.47637 2.49699 2.49869 2.51828 2.52316 2.56655 2.56708 2.58392 2.59055 2.59840 2.60786 2.62089 2.62188 2.64163 2.65627 2.66954 2.67291 2.67368 2.68184 2.70567 2.70701 2.70890 2.76278 2.76699 2.77682 2.79728 2.81455 2.82002 2.84645 2.85279 2.88679 2.94340 2.95661 2.97526 2.98608 3.01808 3.06069 3.07197 3.10604 3.12269 3.14948 3.16613 3.18151 3.19544 3.26189 3.26650 3.31390 3.40731 3.45621 3.51145 3.54552 4.37146 4.44343 4.48168 4.53957 4.54090 4.65105 4.68624 4.68847 4.76578 4.76910 4.79686 4.81839 4.85802 4.88927 4.90026 5.02791 5.18997 5.25048 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N O C C C C C H H H H H H C H H H C H H H C H H H C H H H H C N N C C H H C C H H H H H H -0.333798 -0.687635 0.198669 0.198669 -0.309576 -0.309576 -0.325616 0.160403 0.157068 0.160403 0.157068 0.158907 0.161742 -0.468252 0.144821 0.155313 0.179108 -0.488365 0.146756 0.152639 0.194705 -0.468252 0.144821 0.155313 0.179108 -0.488365 0.146756 0.152639 0.194705 0.512967 0.284252 -0.616874 -0.615593 -0.000477 -0.002331 0.224340 0.224289 -0.294053 -0.282271 0.230908 0.173218 0.173218 0.217118 0.175554 0.175554 0.00000 162.297 -9.122 171.186 0.000 0.000 137.190 144.508 0.719 150.537 0.000 0.000 124.497 -0.0013 -0.0006 -0.0004 0.2373 0.6282 1.2145 16.2164 26.2971 30.8700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 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947.1762 958.9532 996.3169 1014.7114 1017.6455 1049.5318 1064.0233 1093.6133 1095.2461 1099.2207 1103.1631 1147.3641 1155.3700 1163.5718 1176.5637 1198.1080 1203.2588 1217.9357 1221.2602 1266.1141 1269.0893 1281.3767 1337.9214 1346.3839 1349.6585 1351.8389 1376.6183 1411.4973 1437.0023 1450.2438 1460.6682 1496.8048 1511.3030 1531.9413 1531.9916 1546.3809 1547.5150 1552.8620 1565.0279 1570.1423 1577.1070 1607.4629 1618.9574 1624.7131 1631.1612 1631.3107 1637.6943 1637.9810 1642.0738 1644.4247 1648.9786 1649.9539 1651.7117 1658.4878 1659.3606 1659.6642 1661.5081 1667.2097 1672.4861 1783.7143 3193.7893 3194.4227 3206.8667 3207.2125 3210.6267 3217.7975 3217.8448 3220.2091 3220.9034 3230.4997 3232.3598 3249.8438 3267.6545 3269.6127 3273.7643 3276.5822 3278.6974 3292.6533 3300.2581 3301.2351 3313.5838 3328.4257 3345.7722 3351.7917 3449.5352 3474.4866 3829.0528 3.7023 3.6122 3.3973 4.1957 3.5492 4.0539 1.1390 2.4484 1.3002 3.0800 1.0441 1.9303 1.1003 1.9595 1.4308 1.2731 2.5520 2.2480 2.3186 2.6486 2.7685 2.4870 2.3927 3.6299 1.8265 2.6052 2.7605 3.1901 2.8823 2.9794 2.8493 2.3173 5.2319 4.3460 3.5258 3.9116 4.7333 1.2190 2.7770 1.1200 2.2100 1.4831 2.4768 1.3463 2.0159 1.6541 1.5059 1.6947 1.5258 3.8086 3.4673 1.4904 1.2933 1.6480 1.6413 2.2866 2.0648 1.2467 1.3735 1.4679 4.4331 1.3072 1.2944 1.8389 2.2516 2.9215 1.8167 1.9546 1.9575 2.6617 2.2520 1.3797 3.2335 7.3215 1.4819 1.4959 1.6138 5.6156 1.3057 1.3507 1.2412 1.2421 2.1400 1.1903 1.4176 1.0738 1.0682 1.0692 1.0639 1.0434 1.0607 1.0478 1.0553 1.0551 1.1123 1.0555 1.1046 1.0906 1.0920 1.0812 1.0565 4.6571 1.0625 1.0611 1.0432 1.0447 1.0641 1.0478 1.0371 1.0380 1.0567 1.0912 1.1006 1.1015 1.0981 1.0991 1.1064 1.1066 1.0932 1.0871 1.1015 1.1005 1.1028 1.1014 1.1015 1.1014 1.0907 1.1120 1.0707 0.0006 0.0015 0.0019 0.0093 0.0111 0.0133 0.0088 0.0310 0.0177 0.0464 0.0235 0.0521 0.0478 0.0886 0.0665 0.0609 0.1371 0.1283 0.1329 0.1581 0.1795 0.1920 0.2092 0.3291 0.2026 0.3103 0.3617 0.4605 0.4416 0.5555 0.6432 0.5543 1.3401 1.1160 0.9383 1.2361 1.7938 0.4870 1.1460 0.4718 1.0086 0.7780 1.3092 0.7294 1.1790 1.0035 0.9189 1.0999 1.0177 2.6838 2.4506 1.0610 0.9273 1.2782 1.2909 1.8240 1.6841 1.0544 1.1716 1.2829 3.8956 1.2347 1.2283 1.7790 2.3746 3.1203 1.9498 2.1045 2.1857 3.1245 2.7399 1.7097 4.0647 9.6645 1.9942 2.0684 2.2315 7.9118 1.8423 1.9190 1.7911 1.8042 3.1360 1.8121 2.1891 1.6701 1.6745 1.6763 1.6812 1.6493 1.6851 1.6694 1.6906 1.6923 1.7879 1.7105 1.7920 1.7699 1.7761 1.7707 1.7412 8.7300 6.3853 6.3798 6.3211 6.3314 6.4626 6.3922 6.3271 6.3416 6.4588 6.7098 6.7751 6.8540 6.9082 6.9225 6.9865 6.9998 6.9237 6.9439 7.0684 7.0666 7.1339 7.1889 7.2651 7.2904 7.6467 7.9089 9.2491 0.7384 0.3299 0.5502 0.2504 0.0288 0.2402 0.3570 0.0122 1.6795 0.9998 0.3263 10.5822 0.2885 0.0001 0.0158 0.1713 0.4934 0.1542 0.1039 8.2095 0.8727 1.5131 0.2115 7.5453 0.8482 0.8049 6.3129 0.3756 0.0465 4.9437 3.1470 4.2034 14.8720 3.2662 0.0085 8.9570 26.8251 21.2981 1.4590 82.5151 4.5375 0.2132 0.2318 0.0006 0.0117 0.9769 0.0034 4.0687 6.7123 4.0366 5.1556 2.9706 0.1596 0.6745 1.8594 0.2020 1.7889 4.7761 0.1439 5.1799 23.6348 0.4779 2.6000 32.1097 12.6997 6.7554 72.2071 0.3494 2.3617 13.4473 42.9183 6.1780 5.1870 10.2932 0.0181 1.5748 2.2302 9.1672 0.0296 14.5763 15.5790 6.9402 105.4889 1.5830 40.7070 0.2223 1.5133 0.4890 4.5982 4.2188 0.4400 4.1420 9.9321 2.6430 14.1076 4.4697 2.7857 17.0597 8.1293 22.6414 1.1657 0.1112 15.6425 10.8869 16.7163 35.5567 45.2629 81.3065 84.8417 46.7902 1.1706 56.8590 52.8868 55.4497 18.8334 113.0345 30.5262 34.9145 110.1067 8.3700 0.2447 62.1747 1.9703 59.3021 7.8003 1.8861 0.2493 4.4649 1159.4466 1.7208 0.1191 1.8817 0.3113 1.0511 0.1104 0.1408 0.0040 0.0258 0.1190 0.0936 1.1575 0.1280 1.5480 0.4940 0.6809 0.6877 0.1770 0.4310 0.0405 0.5251 0.2489 1.5379 0.5670 0.3495 0.7113 0.0178 1.9352 0.3032 2.0821 12.7311 1.0044 0.2295 8.3006 1.3191 15.6777 3.8553 2.4850 1.2839 0.3898 4.2954 0.9733 8.1136 1.0770 1.3495 5.6110 6.8923 11.4264 7.1287 5.9856 4.2825 1.3344 2.6427 5.6739 10.6164 0.6827 1.6780 15.2945 1.5396 2.1429 6.2197 4.3038 1.2142 8.3149 2.6454 4.6272 0.4832 3.9026 4.4654 6.0888 1.8567 13.6279 8.4684 2.1088 0.0975 0.4760 0.5172 14.0014 1.1150 0.8789 1.4021 1.6107 0.5034 7.3029 9.0568 2.9207 1.3802 35.1001 31.1181 12.9795 3.3770 22.4256 8.7045 7.3486 3.8194 7.2273 14.9234 15.9599 10.7561 18.4567 0.6481 31.7729 38.6084 8.6421 6.7423 29.4979 94.1174 15.8112 52.3196 80.7308 412.5371 255.3570 58.3299 33.3621 16.8983 99.9564 76.9084 89.5169 57.6034 64.8354 18.0221 87.6883 2.9265 66.3938 47.4953 88.6765 61.5231 119.5826 325.9346 0.7500 0.7470 0.7500 0.7248 0.7500 0.7465 0.7500 0.7500 0.7500 0.7276 0.7500 0.7500 0.7170 0.7500 0.2817 0.7500 0.6739 0.2073 0.7500 0.3128 0.7500 0.4145 0.5275 0.7500 0.1479 0.7500 0.7047 0.5659 0.7500 0.7500 0.0821 0.4200 0.7500 0.2086 0.7500 0.0013 0.7494 0.7500 0.7500 0.7500 0.6297 0.7500 0.6508 0.7500 0.7500 0.7250 0.7500 0.5297 0.7062 0.2106 0.3254 0.5704 0.7500 0.7500 0.7296 0.6670 0.7500 0.5361 0.7500 0.6135 0.4478 0.7500 0.7500 0.7500 0.7274 0.4714 0.7483 0.7500 0.7500 0.7373 0.7500 0.6535 0.7355 0.4856 0.7500 0.7500 0.2124 0.1624 0.7500 0.4093 0.7500 0.7491 0.7282 0.7498 0.7494 0.7500 0.7261 0.7500 0.7154 0.7500 0.7500 0.7500 0.7370 0.7500 0.6124 0.7500 0.7462 0.7407 0.7134 0.7500 0.3610 0.1293 0.6841 0.7500 0.7500 0.1264 0.2847 0.7500 0.0736 0.1064 0.0234 0.1203 0.7500 0.5844 0.7500 0.7499 0.7500 0.7500 0.7500 0.4774 0.7500 0.6534 0.7500 0.6962 0.6737 0.5490 0.7484 0.1389 0.3214 0.8571 0.8552 0.8571 0.8405 0.8571 0.8549 0.8571 0.8571 0.8571 0.8424 0.8571 0.8571 0.8352 0.8571 0.4396 0.8571 0.8052 0.3434 0.8571 0.4765 0.8571 0.5861 0.6907 0.8571 0.2577 0.8571 0.8268 0.7228 0.8571 0.8571 0.1517 0.5916 0.8571 0.3451 0.8571 0.0025 0.8567 0.8571 0.8571 0.8571 0.7728 0.8571 0.7885 0.8571 0.8571 0.8406 0.8571 0.6926 0.8278 0.3480 0.4910 0.7265 0.8571 0.8571 0.8437 0.8003 0.8571 0.6980 0.8571 0.7605 0.6186 0.8571 0.8571 0.8571 0.8422 0.6408 0.8560 0.8571 0.8571 0.8488 0.8571 0.7904 0.8476 0.6537 0.8571 0.8571 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1.985 6.091 3 0.594 1.984 5.773 4 0.597 1.973 4.417 5 0.599 1.967 4.078 6 0.599 1.966 4.031 7 0.608 1.937 3.188 8 0.617 1.906 2.715 9 0.619 1.900 2.644 10 0.622 1.891 2.551 11 0.636 1.846 2.177 12 0.644 1.819 2.008 13 0.675 1.726 1.587 14 0.678 1.716 1.552 15 0.681 1.709 1.528 16 0.683 1.702 1.504 17 0.694 1.670 1.406 18 0.700 1.652 1.356 19 0.700 1.651 1.352 20 0.705 1.639 1.319 21 0.714 1.612 1.252 22 0.736 1.551 1.114 23 0.754 1.502 1.019 24 0.760 1.487 0.992 25 0.795 1.396 0.846 26 0.809 1.362 0.797 27 0.829 1.313 0.733 28 0.851 1.261 0.671 29 0.865 1.228 0.634 30 0.918 1.112 0.519 31 0.979 0.992 0.418 0.682042e+23 22.833811 52.576793 0.869222e+08 7.939131 18.280524 0.100000e+01 0.000000 0.000000 0.158376e+09 8.199690 18.880485 0.495439e+07 6.694990 15.415785 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8766 1.2439 0.0000 4.0713 -100.5564 -98.8437 -116.0229 -7.1625 0.0000 0.0000 4.5846 6.2973 -10.8819 -7.1625 0.0000 0.0000 -84.5231 84.6522 0.0000 -34.6926 20.6647 0.0000 5.9625 -1.2210 0.0000 0.0000 -3468.4460 -2785.7425 -1214.2317 997.8708 0.0000 954.7106 0.0000 0.0000 0.0000 -1042.3756 -863.6756 -725.8783 0.0000 0.0000 380.7741 (A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A") (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(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-CL219 CPYE 2010-09-28T00:00:00.000 1 TEMPOH+NHC_Cs_2 0 1 O1N=1.39720675 C1N=1.47464293 C3C=1.53830675 C5N=2.86577969 H3AC=1.08665322 H3BC=1.08743049 H5AC=1.08548291 H5BC=1.08693069 C6C=1.53541169 H6AC=1.08635638 H6BC=1.08440093 H6CC=1.08238073 C7C=1.54113952 H7AC=1.08629977 H7BC=1.08135735 H7CC=1.08187679 H1O=0.96131856 C10H=2.10104477 N2C=1.34649625 N3C=1.34700114 C11N=1.38413395 C12N=1.38433887 H11C=1.06905488 H12C=1.06906205 C13N=1.44664783 C14N=1.44588112 H13AC=1.07835373 H13BC=1.08420818 H14AC=1.07868621 H14BC=1.08404947 C1NO=108.6314308 C3CN=107.87080381 C5NX=63.82012402 H3ACC=108.79408846 H3BCC=108.45936801 H5ACN=103.79998288 H5BCN=149.98572257 C6CN=106.86276498 H6ACC=110.23290911 H6BCC=110.53147949 H6CCC=111.21645911 C7CN=114.78599966 H7ACC=109.51183897 H7BCC=113.21376235 H7CCC=110.31837158 H1ON=105.37186717 C10HX=93.89589867 N2CH=129.216178 N3CH=127.46378735 C11NC=111.98332297 C12NC=111.99687943 H11CN=122.78271874 H12CN=122.81709134 C13NC=123.78991508 C14NC=123.74325034 H13ACN=108.18791268 H13BCN=110.6185301 H14ACN=108.22775763 H14BCN=110.72685169 C1NOX=66.51265992 C3CNO=181.64374911 H3ACCN=175.03259379 H3BCCN=-69.11878996 C6CNO=65.36692984 H6ACCN=172.6151714 H6BCCN=52.92738285 H6CCCN=-67.4306339 C7CNO=-53.95130735 H7ACCN=-193.68488309 H7BCCN=-74.19722755 H7CCCN=47.37615405 H13BCNC=119.68147075 H14BCNC=119.57506801 Version=AM64L-G03RevD.02 State=1-A' HF=-783.9764379 RMSD=1.461e-09 RMSF=5.362e-06 ZeroPoint=0.433227 Thermal=0.4529054 Dipole=-1.5345735,0.,0.4590796 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HyperPolar=49.0672479,-0.0000111,58.6482082,-0.0000231,-113.6255562,0.0000011,-55.0392108,23.706538,-0.0000031,20.9630303 PG=CS [SG(C6H7N3O1),X(C8H20)] NImag=0 1 O1N 1 1. 2 90. 1 C1N 2 C1NO 3 C1NOX 0 1 C1N 2 C1NO 3 -C1NOX 0 4 C3C 1 C3CN 2 C3CNO 0 5 C3C 1 C3CN 2 -C3CNO 0 1 C5N 3 C5NX 2 180. 0 6 H3AC 4 H3ACC 1 H3ACCN 0 6 H3BC 4 H3BCC 1 H3BCCN 0 7 H3AC 5 H3ACC 1 -H3ACCN 0 7 H3BC 5 H3BCC 1 -H3BCCN 0 8 H5AC 1 H5ACN 3 0. 0 8 H5BC 1 H5BCN 3 180. 0 4 C6C 1 C6CN 2 C6CNO 0 15 H6AC 4 H6ACC 1 H6ACCN 0 15 H6BC 4 H6BCC 1 H6BCCN 0 15 H6CC 4 H6CCC 1 H6CCCN 0 4 C7C 1 C7CN 2 C7CNO 0 19 H7AC 4 H7ACC 1 H7ACCN 0 19 H7BC 4 H7BCC 1 H7BCCN 0 19 H7CC 4 H7CCC 1 H7CCCN 0 5 C6C 1 C6CN 2 -C6CNO 0 23 H6AC 5 H6ACC 1 -H6ACCN 0 23 H6BC 5 H6BCC 1 -H6BCCN 0 23 H6CC 5 H6CCC 1 -H6CCCN 0 5 C7C 1 C7CN 2 -C7CNO 0 27 H7AC 5 H7ACC 1 -H7ACCN 0 27 H7BC 5 H7BCC 1 -H7BCCN 0 27 H7CC 5 H7CCC 1 -H7CCCN 0 2 H1O 1 H1ON 3 180. 0 31 1. 2 90. 1 0. 0 31 C10H 32 C10HX 2 180. 0 33 N2C 31 N2CH 32 0. 0 33 N3C 31 N3CH 32 180. 0 34 C11N 33 C11NC 31 180. 0 35 C12N 33 C12NC 31 180. 0 36 H11C 34 H11CN 33 180. 0 37 H12C 35 H12CN 33 180. 0 34 C13N 33 C13NC 31 0. 0 35 C14N 33 C14NC 31 0. 0 40 H13AC 34 H13ACN 33 0. 0 40 H13BC 34 H13BCN 33 H13BCNC 0 40 H13BC 34 H13BCN 33 -H13BCNC 0 41 H14AC 35 H14ACN 33 0. 0 41 H14BC 35 H14BCN 33 H14BCNC 0 41 H14BC 35 H14BCN 33 -H14BCNC 0 Gaussian 03 28-Sep-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:3;4;5;6;7;14;18;22;26;31;34;35;38;39;1;32;33;2;8;9;10;11;12;13;15;16;17;19;20;21;23;24;25;27;28;29;30;36;37;40;41;42;43;44;45/rA:45nN0O0C0C0C0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0C0N0N0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0224,-.6923,0;1.0501,.7046,0;1.5699,-1.1744,1.2816;1.5699,-1.1744,-1.2816;1.5699,-2.7123,1.2463;1.5699,-2.7123,-1.2463;2.2356,-3.2887,0;2.0517,-3.0831,2.1469;.5391,-3.0574,1.2758;2.0517,-3.0831,-2.1469;.5391,-3.0574,-1.2758;3.3002,-3.077,0;2.1414,-4.3715,0;.5999,-.717,2.3805;.8808,-1.1532,3.3349;-.4123,-1.0291,2.1483;.6079,.3601,2.4865;2.9673,-.6281,1.6335;3.1845,-.8329,2.678;3.7595,-1.0761,1.0495;3,.4431,1.486;.5999,-.717,-2.3805;.8808,-1.1532,-3.3349;-.4123,-1.0291,-2.1483;.6079,.3601,-2.4865;2.9673,-.6281,-1.6335;3.1845,-.8329,-2.678;3.7595,-1.0761,-1.0495;3,.4431,-1.486;.1284,.9777,0;-1.8409,1.7102,0;-3.0025,1.0292,0;-2.2361,2.9979,0;-4.0986,1.8744,0;-3.6153,3.117,0;-5.1058,1.5161,0;-4.1152,4.062,0;-3.0885,-.4149,0;-1.3223,4.1185,0;-2.0858,-.8118,0;-3.6128,-.7661,.8816;-3.6128,-.7661,-.8816;-.3151,3.7325,0;-1.4677,4.732,-.8818;-1.4677,4.732,.8818; mem=2Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=TEMPOH+NHC_Cs_2.chk #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 83 146 Berny optimization. local minimum Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00922 0.01276 0.01501 0.02222 0.03132 0.03812 0.06315 0.09528 0.12403 0.21425 0.21931 0.22385 0.22701 0.23659 0.27542 0.27755 0.29032 0.29983 0.31221 0.31453 0.33283 0.34984 0.35228 0.36016 0.36785 0.39224 0.39248 0.39445 0.41778 0.41918 0.41949 0.42259 0.45081 0.46480 0.48812 0.50002 0.51046 0.54625 0.55135 0.56527 0.58098 0.60055 0.60377 0.62008 0.67723 0.68623 0.69457 0.70649 0.71588 0.72431 0.73720 0.74030 0.74196 0.77220 0.78604 0.79455 0.79529 0.79750 0.80302 0.80635 0.81078 0.82047 0.82266 0.85540 1.04867 1.16294 1.42758 2.18539 2.40483 2.63941 10.05069 18.28403 32.46127 0.00000000e+00 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000904 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.660922e-09 Optimization completed. -- Stationary point found. 1 0.6912155 0.2113920 0.2100172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 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Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N O C C C C C H H H H H H C H H H C H H H C H H H C H H H H C N N C C H H C C H H H H H H 0.379309 -0.679500 -0.171118 -0.171118 -0.370377 -0.370377 -0.451151 0.197949 0.204321 0.197949 0.204321 0.198199 0.196054 -0.601439 0.192483 0.197526 0.220355 -0.605263 0.197716 0.186496 0.238893 -0.601439 0.192483 0.197526 0.220355 -0.605263 0.197716 0.186496 0.238893 0.616166 -0.116940 -0.323179 -0.356984 -0.164013 -0.170901 0.247693 0.248485 -0.366814 -0.330960 0.251689 0.201162 0.201162 0.243400 0.201019 0.201019 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6421 1.3551 0.0000 3.8860 -102.3036 -99.5685 -117.9496 -6.9421 0.0000 0.0000 4.3037 7.0387 -11.3424 -6.9421 0.0000 0.0000 -81.9594 87.8540 0.0000 -30.4680 17.9222 0.0000 7.9005 -3.5344 0.0000 0.0000 -3498.6405 -3069.7655 -1245.9979 1084.8149 0.0000 1035.0884 0.0000 0.0000 0.0000 -1110.4381 -877.4335 -789.8579 0.0000 0.0000 412.9402 (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A") (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A") (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A") (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(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-CL219 CPYE 2010-09-28T00:00:00.000 1 TEMPOH+NHC_Cs_2 0 1 O1N=1.39719951 C1N=1.47553033 C3C=1.53826578 C5N=2.86600156 H3AC=1.08705963 H3BC=1.08780096 H5AC=1.08581357 H5BC=1.0874171 C6C=1.53559584 H6AC=1.0868954 H6BC=1.08481352 H6CC=1.08290454 C7C=1.54164319 H7AC=1.08686493 H7BC=1.08154433 H7CC=1.08248892 H1O=0.95878419 C10H=2.15946283 N2C=1.34704793 N3C=1.34737486 C11N=1.38332931 C12N=1.38339197 H11C=1.0694492 H12C=1.06944985 C13N=1.44744247 C14N=1.44733556 H13AC=1.07874981 H13BC=1.08405283 H14AC=1.07899272 H14BC=1.0839399 C1NO=108.72250376 C3CN=107.86216991 C5NX=63.99228868 H3ACC=108.69674813 H3BCC=108.50557602 H5ACN=103.8834964 H5BCN=149.93093883 C6CN=106.96530092 H6ACC=110.1197278 H6BCC=110.53549138 H6CCC=111.40162221 C7CN=114.83602315 H7ACC=109.40529801 H7BCC=113.26554135 H7CCC=110.51451449 H1ON=106.02107427 C10HX=97.91027932 N2CH=130.53515933 N3CH=126.02354324 C11NC=111.93187423 C12NC=111.9347087 H11CN=122.88137177 H12CN=122.89796644 C13NC=123.89589726 C14NC=123.90649692 H13ACN=108.20442937 H13BCN=110.55509235 H14ACN=108.29700465 H14BCN=110.58873094 C1NOX=66.65936388 C3CNO=181.58100201 H3ACCN=174.79463525 H3BCCN=-69.43247382 C6CNO=65.36352865 H6ACCN=171.56573335 H6BCCN=51.93334034 H6CCCN=-68.55490571 C7CNO=-54.11762497 H7ACCN=-193.33440531 H7BCCN=-73.88545172 H7CCCN=47.80695468 H13BCNC=119.60876225 H14BCNC=119.57400915 Version=AM64L-G03RevD.02 State=1-A' HF=-783.9916864 RMSD=3.154e-09 RMSF=1.979e-06 Thermal=0. Dipole=-1.4423736,0.,0.5069341 PG=CS [SG(C6H7N3O1),X(C8H20)] 1 O1N 1 1. 2 90. 1 C1N 2 C1NO 3 C1NOX 0 1 C1N 2 C1NO 3 -C1NOX 0 4 C3C 1 C3CN 2 C3CNO 0 5 C3C 1 C3CN 2 -C3CNO 0 1 C5N 3 C5NX 2 180. 0 6 H3AC 4 H3ACC 1 H3ACCN 0 6 H3BC 4 H3BCC 1 H3BCCN 0 7 H3AC 5 H3ACC 1 -H3ACCN 0 7 H3BC 5 H3BCC 1 -H3BCCN 0 8 H5AC 1 H5ACN 3 0. 0 8 H5BC 1 H5BCN 3 180. 0 4 C6C 1 C6CN 2 C6CNO 0 15 H6AC 4 H6ACC 1 H6ACCN 0 15 H6BC 4 H6BCC 1 H6BCCN 0 15 H6CC 4 H6CCC 1 H6CCCN 0 4 C7C 1 C7CN 2 C7CNO 0 19 H7AC 4 H7ACC 1 H7ACCN 0 19 H7BC 4 H7BCC 1 H7BCCN 0 19 H7CC 4 H7CCC 1 H7CCCN 0 5 C6C 1 C6CN 2 -C6CNO 0 23 H6AC 5 H6ACC 1 -H6ACCN 0 23 H6BC 5 H6BCC 1 -H6BCCN 0 23 H6CC 5 H6CCC 1 -H6CCCN 0 5 C7C 1 C7CN 2 -C7CNO 0 27 H7AC 5 H7ACC 1 -H7ACCN 0 27 H7BC 5 H7BCC 1 -H7BCCN 0 27 H7CC 5 H7CCC 1 -H7CCCN 0 2 H1O 1 H1ON 3 180. 0 31 1. 2 90. 1 0. 0 31 C10H 32 C10HX 2 180. 0 33 N2C 31 N2CH 32 0. 0 33 N3C 31 N3CH 32 180. 0 34 C11N 33 C11NC 31 180. 0 35 C12N 33 C12NC 31 180. 0 36 H11C 34 H11CN 33 180. 0 37 H12C 35 H12CN 33 180. 0 34 C13N 33 C13NC 31 0. 0 35 C14N 33 C14NC 31 0. 0 40 H13AC 34 H13ACN 33 0. 0 40 H13BC 34 H13BCN 33 H13BCNC 0 40 H13BC 34 H13BCN 33 -H13BCNC 0 41 H14AC 35 H14ACN 33 0. 0 41 H14BC 35 H14BCN 33 H14BCNC 0 41 H14BC 35 H14BCN 33 -H14BCNC 0 Gaussian 03 73 CS[SG(C6H7N3O),X(C8H20)] RHF 6-31+G(d) Freq #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/6-31+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:3;4;5;6;7;14;18;22;26;31;34;35;38;39;1;32;33;2;8;9;10;11;12;13;15;16;17;19;20;21;23;24;25;27;28;29;30;36;37;40;41;42;43;44;45/rA:45nN0O0C0C0C0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0C0N0N0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.3972;.5537,-1.2831,-.4736;.5537,1.2831,-.4736;.5817,-1.246,-2.0112;.5817,1.246,-2.0112;1.2567,0,-2.5758;1.0723,-2.1462,-2.3726;-.4426,-1.2785,-2.3761;1.0723,2.1462,-2.3726;-.4426,1.2785,-2.3761;2.3183,0,-2.3477;1.1797,0,-3.6605;-.4262,-2.3821,-.0376;-.1468,-3.3317,-.4865;-1.4352,-2.1396,-.3536;-.427,-2.5067,1.0381;1.9417,-1.6387,.0952;2.1607,-2.6827,-.1133;2.7426,-1.0529,-.3351;1.9586,-1.5003,1.1686;-.4262,2.3821,-.0376;-.1468,3.3317,-.4865;-1.4352,2.1396,-.3536;-.427,2.5067,1.0381;1.9417,1.6387,.0952;2.1607,2.6827,-.1133;2.7426,1.0529,-.3351;1.9586,1.5003,1.1686;-.9215,0,1.6618;-2.8954,0,2.5378;-4.1109,0,1.9572;-3.1776,0,3.8553;-5.1302,0,2.8923;-4.5406,0,4.0917;-6.1652,0,2.623;-4.9595,0,5.0758;-4.3214,0,.5251;-2.1722,0,4.8964;-3.3565,0,.0426;-4.8729,-.8825,.2215;-4.8729,.8825,.2215;-1.2,0,4.4284;-2.2676,.8825,5.5185;-2.2676,-.8825,5.5185; 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 TEMPOH+NHC_Cs_2 Z-Matrix taken from the checkpoint file: TEMPOH+NHC_Cs_2.chk Charge = 0 Multiplicity = 1 N O,1,O1N X,1,1.,2,90. C,1,C1N,2,C1NO,3,C1NOX,0 C,1,C1N,2,C1NO,3,-C1NOX,0 C,4,C3C,1,C3CN,2,C3CNO,0 C,5,C3C,1,C3CN,2,-C3CNO,0 C,1,C5N,3,C5NX,2,180.,0 H,6,H3AC,4,H3ACC,1,H3ACCN,0 H,6,H3BC,4,H3BCC,1,H3BCCN,0 H,7,H3AC,5,H3ACC,1,-H3ACCN,0 H,7,H3BC,5,H3BCC,1,-H3BCCN,0 H,8,H5AC,1,H5ACN,3,0.,0 H,8,H5BC,1,H5BCN,3,180.,0 C,4,C6C,1,C6CN,2,C6CNO,0 H,15,H6AC,4,H6ACC,1,H6ACCN,0 H,15,H6BC,4,H6BCC,1,H6BCCN,0 H,15,H6CC,4,H6CCC,1,H6CCCN,0 C,4,C7C,1,C7CN,2,C7CNO,0 H,19,H7AC,4,H7ACC,1,H7ACCN,0 H,19,H7BC,4,H7BCC,1,H7BCCN,0 H,19,H7CC,4,H7CCC,1,H7CCCN,0 C,5,C6C,1,C6CN,2,-C6CNO,0 H,23,H6AC,5,H6ACC,1,-H6ACCN,0 H,23,H6BC,5,H6BCC,1,-H6BCCN,0 H,23,H6CC,5,H6CCC,1,-H6CCCN,0 C,5,C7C,1,C7CN,2,-C7CNO,0 H,27,H7AC,5,H7ACC,1,-H7ACCN,0 H,27,H7BC,5,H7BCC,1,-H7BCCN,0 H,27,H7CC,5,H7CCC,1,-H7CCCN,0 H,2,H1O,1,H1ON,3,180.,0 X,31,1.,2,90.,1,0.,0 C,31,C10H,32,C10HX,2,180.,0 N,33,N2C,31,N2CH,32,0.,0 N,33,N3C,31,N3CH,32,180.,0 C,34,C11N,33,C11NC,31,180.,0 C,35,C12N,33,C12NC,31,180.,0 H,36,H11C,34,H11CN,33,180.,0 H,37,H12C,35,H12CN,33,180.,0 C,34,C13N,33,C13NC,31,0.,0 C,35,C14N,33,C14NC,31,0.,0 H,40,H13AC,34,H13ACN,33,0.,0 H,40,H13BC,34,H13BCN,33,H13BCNC,0 H,40,H13BC,34,H13BCN,33,-H13BCNC,0 H,41,H14AC,35,H14ACN,33,0.,0 H,41,H14BC,35,H14BCN,33,H14BCNC,0 H,41,H14BC,35,H14BCN,33,-H14BCNC,0 Variables: O1N=1.39719951 C1N=1.47553033 C3C=1.53826578 C5N=2.86600156 H3AC=1.08705963 H3BC=1.08780096 H5AC=1.08581357 H5BC=1.0874171 C6C=1.53559584 H6AC=1.0868954 H6BC=1.08481352 H6CC=1.08290454 C7C=1.54164319 H7AC=1.08686493 H7BC=1.08154433 H7CC=1.08248892 H1O=0.95878419 C10H=2.15946283 N2C=1.34704793 N3C=1.34737486 C11N=1.38332931 C12N=1.38339197 H11C=1.0694492 H12C=1.06944985 C13N=1.44744247 C14N=1.44733556 H13AC=1.07874981 H13BC=1.08405283 H14AC=1.07899272 H14BC=1.0839399 C1NO=108.72250376 C3CN=107.86216991 C5NX=63.99228868 H3ACC=108.69674813 H3BCC=108.50557602 H5ACN=103.8834964 H5BCN=149.93093883 C6CN=106.96530092 H6ACC=110.1197278 H6BCC=110.53549138 H6CCC=111.40162221 C7CN=114.83602315 H7ACC=109.40529801 H7BCC=113.26554135 H7CCC=110.51451449 H1ON=106.02107427 C10HX=97.91027932 N2CH=130.53515933 N3CH=126.02354324 C11NC=111.93187423 C12NC=111.9347087 H11CN=122.88137177 H12CN=122.89796644 C13NC=123.89589726 C14NC=123.90649692 H13ACN=108.20442937 H13BCN=110.55509235 H14ACN=108.29700465 H14BCN=110.58873094 C1NOX=66.65936388 C3CNO=181.58100201 H3ACCN=174.79463525 H3BCCN=-69.43247382 C6CNO=65.36352865 H6ACCN=171.56573335 H6BCCN=51.93334034 H6CCCN=-68.55490571 C7CNO=-54.11762497 H7ACCN=-193.33440531 H7BCCN=-73.88545172 H7CCCN=47.80695468 H13BCNC=119.60876225 H14BCNC=119.57400915 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) 0.00890 0.01081 0.01523 0.02192 0.02772 0.03774 0.06271 0.09425 0.12340 0.21377 0.21506 0.21818 0.22635 0.23556 0.27400 0.27602 0.28836 0.29628 0.31045 0.31252 0.32995 0.34632 0.35037 0.35792 0.36324 0.38896 0.39123 0.39280 0.41617 0.41812 0.41839 0.42095 0.44776 0.46114 0.48518 0.49848 0.50845 0.54692 0.54873 0.56576 0.57811 0.59809 0.60115 0.61619 0.67320 0.68305 0.69010 0.70291 0.71169 0.72061 0.73676 0.73877 0.73973 0.76929 0.78310 0.79089 0.79173 0.79416 0.80007 0.80221 0.80533 0.81696 0.81915 0.84955 1.04313 1.15392 1.40766 2.15289 2.39782 2.62162 10.00202 18.29479 31.68270 Angle between quadratic step and forces= 67.79 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001052 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.748085e-09 Optimization completed. -- Stationary point found. 1 0.000000 1.397200 0.000000 1.475530 2.335133 0.000000 1.475530 2.335133 2.566184 0.000000 2.436360 3.675333 1.538266 2.959970 0.000000 2.436360 3.675333 2.959970 1.538266 2.492089 0.000000 2.866002 4.166999 2.561183 2.561183 1.525474 1.525474 0.000000 3.374215 4.468488 2.149425 3.954153 1.087060 3.446585 2.163710 0.000000 2.734227 4.008466 2.147508 3.342661 1.087801 2.748718 2.135898 1.745872 0.000000 3.374215 4.468488 3.954153 2.149425 3.446585 1.087060 2.163710 4.292481 3.744825 0.000000 2.734227 4.008466 3.342661 2.147508 2.748718 1.087801 2.135898 3.744825 2.556946 1.745872 0.000000 3.299450 4.404430 2.876204 2.876204 2.163745 2.163745 1.085814 2.481817 3.042684 2.481817 3.042684 0.000000 3.845866 5.193423 3.492018 3.492018 2.151830 2.151830 1.087417 2.505305 2.432297 2.505305 2.432297 1.737735 0.000000 2.420236 2.813310 1.535596 3.818901 2.490288 4.251409 3.866398 2.784473 2.585880 5.310721 4.343813 4.306202 4.623699 0.000000 3.370252 3.830182 2.165094 4.667682 2.684264 4.879668 4.175536 2.539435 2.806008 5.920425 4.991167 4.543236 4.788922 1.086895 0.000000 2.600527 3.114955 2.168775 3.960415 2.759325 4.275291 4.094201 3.219324 2.411887 5.360278 4.093772 4.758501 4.727695 1.084814 1.760354 0.000000 2.746563 2.568035 2.178149 4.196386 3.450370 4.939525 4.709439 3.743104 3.628425 5.960770 5.097497 5.028349 5.562542 1.082905 1.756065 1.757294 0.000000 2.542585 2.854993 1.541643 3.284394 2.537835 3.822086 3.207579 2.665154 3.452767 4.601250 4.505763 2.965628 4.167831 2.485362 2.750680 3.443209 2.693200 0.000000 3.446507 3.761283 2.161329 4.294168 2.856440 4.640069 3.752029 2.564478 3.724120 5.441260 5.252432 3.494878 4.554275 2.605387 2.425904 3.644624 2.837807 1.086865 0.000000 2.956791 3.410438 2.205355 3.204265 2.741578 3.572668 2.887409 2.852471 3.789714 4.144328 4.443670 2.310698 3.822226 3.449108 3.682988 4.316849 3.747742 1.081544 1.744713 0.000000 2.729978 2.477769 2.172118 3.523927 3.474460 4.421483 4.094394 3.707132 4.287174 5.159713 5.104126 3.839907 5.116411 2.814216 3.244436 3.774111 2.592520 1.082489 1.755657 1.753807 0.000000 2.420236 2.813310 3.818901 1.535596 4.251409 2.490288 3.866398 5.310721 4.343813 2.784473 2.585880 4.306202 4.623699 4.764252 5.738263 4.643724 5.005777 4.668158 5.687709 4.682802 4.713299 0.000000 3.370252 3.830182 4.667682 2.165094 4.879668 2.684264 4.175536 5.920425 4.991167 2.539435 2.806008 4.543236 4.788922 5.738263 6.663442 5.622568 6.040720 5.422678 6.452663 5.253180 5.524524 1.086895 0.000000 2.600527 3.114955 3.960415 2.168775 4.275291 2.759325 4.094201 5.360278 4.093772 3.219324 2.411887 4.758501 4.727695 4.643724 5.622568 4.279234 4.953950 5.087311 6.020213 5.257961 5.204227 1.084814 1.760354 0.000000 2.746563 2.568035 4.196386 2.178149 4.939525 3.450370 4.709439 5.960770 5.097497 3.743104 3.628425 5.028349 5.562542 5.005777 6.040720 4.953950 5.013405 4.866682 5.912016 4.960092 4.665205 1.082905 1.756065 1.757294 0.000000 2.542585 2.854993 3.284394 1.541643 3.822086 2.537835 3.207579 4.601250 4.505763 2.665154 3.452767 2.965628 4.167831 4.668158 5.422678 5.087311 4.866682 3.277466 4.331986 2.840993 3.317527 2.485362 2.750680 3.443209 2.693200 0.000000 3.446507 3.761283 4.294168 2.161329 4.640069 2.856440 3.752029 5.441260 5.252432 2.564478 3.724120 3.494878 4.554275 5.687709 6.452663 6.020213 5.912016 4.331986 5.365373 3.787100 4.379658 2.605387 2.425904 3.644624 2.837807 1.086865 0.000000 2.956791 3.410438 3.204265 2.205355 3.572668 2.741578 2.887409 4.144328 4.443670 2.852471 3.789714 2.310698 3.822226 4.682802 5.253180 5.257961 4.960092 2.840993 3.787100 2.105744 3.065001 3.449108 3.682988 4.316849 3.747742 1.081544 1.744713 0.000000 2.729978 2.477769 3.523927 2.172118 4.421483 3.474460 4.094394 5.159713 5.104126 3.707132 4.287174 3.839907 5.116411 4.713299 5.524524 5.204227 4.665205 3.317527 4.379658 3.065001 3.000551 2.814216 3.244436 3.774111 2.592520 1.082489 1.755657 1.753807 0.000000 1.900230 0.958784 2.895284 2.895284 4.159717 4.159717 4.764663 4.985795 4.262422 4.985795 4.262422 5.154906 5.722052 2.967806 4.039307 2.983890 2.630041 3.652134 4.455149 4.303715 3.284741 2.967806 4.039307 2.983890 2.630041 3.652134 4.455149 4.303715 3.284741 0.000000 3.850127 3.111923 4.755071 4.755071 5.859656 5.859656 6.586978 6.667874 5.638822 6.667874 5.638822 7.144969 7.417845 4.289990 5.272724 3.882016 3.824311 5.661195 6.307874 6.414697 5.261821 4.289990 5.272724 3.882016 3.824311 5.661195 6.307874 6.414697 5.261821 2.159463 0.000000 4.552971 4.148812 5.414122 5.414122 6.270579 6.270579 7.025543 7.086486 5.819556 7.086486 5.819556 7.737318 7.716707 4.819801 5.725902 4.132386 4.549610 6.541097 7.128564 7.302908 6.301690 4.819801 5.725902 4.132386 4.549610 6.541097 7.128564 7.302908 6.301690 3.202950 1.347048 0.000000 4.996030 4.017379 5.857308 5.857308 7.078147 7.078147 7.811633 7.839282 6.924167 7.839282 6.924167 8.287477 8.687484 5.329099 6.256002 5.032730 4.667515 6.559827 7.172480 7.329139 5.987486 5.329099 6.256002 5.032730 4.667515 6.559827 7.172480 7.329139 5.987486 3.146598 1.347375 2.115121 0.000000 5.889344 5.343613 6.729199 6.729199 7.630365 7.630365 8.407897 8.414084 7.166855 8.414084 7.166855 9.107044 9.096911 6.032148 6.881248 5.363478 5.642836 7.779543 8.329959 8.573517 7.448045 6.032148 6.881248 5.363478 5.642836 7.779543 8.329959 8.573517 7.448045 4.384838 2.262768 1.383329 2.177093 0.000000 6.112269 5.279967 6.959951 6.959951 8.064525 8.064525 8.835455 8.826055 7.762785 8.826055 7.762785 9.408083 9.634266 6.297212 7.167087 5.829469 5.703527 7.789677 8.353914 8.587825 7.282593 6.297212 7.167087 5.829469 5.703527 7.789677 8.353914 8.587825 7.282593 4.359180 2.263128 2.177427 1.383392 1.336460 0.000000 6.699981 6.285863 7.508562 7.508562 8.279416 8.279416 9.061582 9.052298 7.705410 9.052298 7.705410 9.832501 9.665905 6.759425 7.549248 5.984232 6.459274 8.648538 9.165437 9.444958 8.388235 6.759425 7.549248 5.984232 6.459274 8.648538 9.165437 9.444958 8.388235 5.331004 3.270921 2.159551 3.231692 1.069449 2.190009 0.000000 7.096462 6.174804 7.926963 7.926963 9.081953 9.081953 9.858354 9.821750 8.807170 9.821750 8.807170 10.395880 10.677602 7.236837 8.074753 6.817356 6.567296 8.667074 9.209818 9.471399 8.085593 7.236837 8.074753 6.817356 6.567296 8.667074 9.209818 9.471399 8.085593 5.287713 3.271376 3.232014 2.159775 2.190099 1.069450 2.733051 0.000000 4.353144 4.408479 5.139030 5.139030 5.659074 5.659074 6.382035 6.488050 5.009586 6.488050 5.009586 7.234523 6.912352 4.600409 5.436088 3.698650 4.659704 6.488167 7.044279 7.193593 6.488706 4.600409 5.436088 3.698650 4.659704 6.488167 7.044279 7.193593 6.488706 3.584807 2.466648 1.447442 3.521096 2.501598 3.573375 2.793034 4.595190 0.000000 5.356567 4.118565 6.157386 6.157386 7.539940 7.539940 8.221334 8.244434 7.583800 8.244434 7.583800 8.522993 9.189913 5.750389 6.646668 5.716909 4.920894 6.531553 7.146188 7.254757 5.762866 5.750389 6.646668 5.716909 4.920894 6.531553 7.146188 7.254757 5.762866 3.467915 2.466959 3.520989 1.447336 3.572933 2.501402 4.594767 2.793045 4.871024 0.000000 3.356780 3.619529 4.147568 4.147568 4.613039 4.613039 5.304524 5.482177 3.996928 5.482177 3.996928 6.157713 5.855782 3.777295 4.656491 2.902831 3.982040 5.546110 6.136862 6.200824 5.636441 3.777295 4.656491 2.902831 3.982040 5.546110 6.136862 6.200824 5.636441 2.924172 2.537401 2.057765 3.816818 3.356587 4.218698 3.814067 5.282223 1.078750 4.996126 0.000000 4.957100 5.089808 5.485533 5.883906 5.905008 6.266388 6.795247 6.608460 5.150856 7.158764 5.571741 7.687186 7.244444 4.699940 5.369942 3.705239 4.803225 6.857591 7.268049 7.637684 6.924484 5.522524 6.371589 4.613196 5.649739 7.267134 7.892676 7.877234 7.296876 4.297265 3.170918 2.090959 4.105754 2.824632 3.983493 2.866428 4.934630 1.084053 5.470580 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0.6894074 0.2041864 0.2028988 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A") (A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(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 PT5741.700S 2010-09-28T22:53:11.000 -20.54661 -15.61557 -15.61529 -15.57520 -11.26890 -11.26725 -11.26526 -11.26399 -11.25275 -11.24533 -11.24531 -11.20777 -11.20548 -11.20539 -11.19066 -11.19066 -11.18917 -11.18917 -1.38179 -1.36431 -1.22562 -1.15294 -1.07256 -1.05150 -1.03091 -0.99025 -0.96324 -0.93528 -0.92240 -0.91081 -0.90805 -0.81808 -0.81359 -0.77932 -0.77526 -0.71682 -0.69991 -0.66867 -0.65578 -0.63437 -0.63100 -0.62691 -0.61542 -0.61520 -0.61002 -0.59611 -0.58703 -0.56203 -0.56079 -0.55809 -0.55504 -0.54408 -0.53811 -0.53622 -0.53110 -0.51681 -0.51127 -0.50175 -0.49661 -0.48967 -0.47358 -0.44906 -0.44789 -0.44670 -0.41801 -0.40953 -0.40107 -0.37277 -0.33166 -0.32981 0.06636 0.07066 0.07681 0.07877 0.08580 0.08814 0.09269 0.09399 0.10168 0.10189 0.10699 0.11013 0.11712 0.12222 0.12737 0.13012 0.13313 0.13942 0.14074 0.15128 0.15375 0.15449 0.16219 0.16279 0.17063 0.17539 0.18402 0.18724 0.18845 0.19745 0.20072 0.20414 0.20720 0.21347 0.21943 0.22652 0.22905 0.23160 0.23342 0.24470 0.24650 0.25218 0.25551 0.26139 0.26419 0.26676 0.27407 0.27552 0.28656 0.28882 0.29606 0.29690 0.30425 0.31907 0.32277 0.32341 0.33109 0.33349 0.33965 0.34851 0.35154 0.35405 0.35633 0.36670 0.36751 0.36983 0.37860 0.38329 0.38834 0.38872 0.39559 0.39581 0.40605 0.41217 0.41683 0.41913 0.42559 0.43113 0.43129 0.43253 0.44201 0.45437 0.45939 0.46275 0.46615 0.46779 0.47010 0.47590 0.47750 0.48045 0.49242 0.49850 0.50480 0.51042 0.51298 0.52001 0.53223 0.53472 0.54947 0.55050 0.55869 0.56200 0.56841 0.57623 0.58377 0.58726 0.59385 0.59413 0.59711 0.61920 0.63834 0.64821 0.66018 0.68013 0.68557 0.69962 0.72838 0.72880 0.74693 0.88200 0.88798 0.91293 0.91816 0.92188 0.92530 0.93949 0.94781 0.96172 0.96340 0.97398 0.97595 0.97902 0.98405 0.98631 1.00640 1.01015 1.02014 1.02399 1.04061 1.04643 1.04938 1.05330 1.07342 1.07423 1.08652 1.09772 1.11600 1.12009 1.12273 1.12926 1.14653 1.14898 1.15185 1.16174 1.17012 1.18489 1.18592 1.19766 1.20705 1.22027 1.23580 1.23830 1.25492 1.25542 1.27284 1.27892 1.28078 1.29485 1.30487 1.30500 1.30885 1.31244 1.33431 1.34228 1.34350 1.34538 1.34696 1.36269 1.38344 1.38599 1.39722 1.40203 1.42486 1.43174 1.44664 1.45074 1.46662 1.47088 1.48722 1.51103 1.52278 1.52322 1.52409 1.54262 1.55941 1.56144 1.56623 1.58429 1.60405 1.61318 1.61532 1.62166 1.64622 1.65610 1.66399 1.67428 1.70612 1.72202 1.72701 1.75386 1.78831 1.79113 1.80606 1.80655 1.85927 1.87344 1.88901 1.89390 1.92341 1.93877 1.97521 1.97765 1.99313 2.02695 2.04431 2.04622 2.09595 2.12552 2.13548 2.17930 2.18029 2.19247 2.20415 2.21710 2.22130 2.25577 2.26339 2.26690 2.27346 2.28076 2.29582 2.30292 2.30572 2.34056 2.34990 2.36412 2.37479 2.38752 2.42044 2.42064 2.44405 2.45144 2.45213 2.46087 2.47377 2.50612 2.52990 2.53798 2.54328 2.55877 2.58016 2.58714 2.61146 2.62210 2.63669 2.64620 2.64769 2.65870 2.67720 2.68122 2.68891 2.69454 2.70831 2.71350 2.72667 2.73003 2.73576 2.75370 2.77094 2.78505 2.79755 2.80223 2.84268 2.85475 2.86098 2.87371 2.91261 2.91320 2.95350 2.98482 3.00619 3.08977 3.10501 3.11208 3.13975 3.16263 3.17188 3.18828 3.20418 3.22086 3.23763 3.30131 3.31332 3.34332 3.43192 3.47551 3.55979 3.60914 4.62515 4.68320 4.70505 4.75345 4.77551 4.79571 4.83003 4.84853 4.85376 4.89180 4.90847 4.94693 4.96877 4.96887 5.14170 5.22178 5.25592 5.30133 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N O C C C C C H H H H H H C H H H C H H H C H H H C H H H H C N N C C H H C C H H H H H H 0.379309 -0.679500 -0.171118 -0.171118 -0.370377 -0.370377 -0.451151 0.197949 0.204321 0.197949 0.204321 0.198199 0.196054 -0.601439 0.192483 0.197526 0.220355 -0.605263 0.197716 0.186496 0.238893 -0.601439 0.192483 0.197526 0.220355 -0.605263 0.197716 0.186496 0.238893 0.616166 -0.116940 -0.323179 -0.356984 -0.164013 -0.170901 0.247693 0.248485 -0.366814 -0.330960 0.251689 0.201162 0.201162 0.243400 0.201019 0.201019 0.00000 176.074 -8.266 184.443 0.000 0.000 155.489 155.736 1.947 160.474 0.000 0.000 141.231 -0.4468 -0.0019 -0.0008 0.0005 0.2065 0.2629 15.7246 17.7642 26.0239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 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(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(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-CL219 CPYE 2010-09-28T00:00:00.000 1 TEMPOH+NHC_Cs_2 0 1 O1N=1.39719951 C1N=1.47553033 C3C=1.53826578 C5N=2.86600156 H3AC=1.08705963 H3BC=1.08780096 H5AC=1.08581357 H5BC=1.0874171 C6C=1.53559584 H6AC=1.0868954 H6BC=1.08481352 H6CC=1.08290454 C7C=1.54164319 H7AC=1.08686493 H7BC=1.08154433 H7CC=1.08248892 H1O=0.95878419 C10H=2.15946283 N2C=1.34704793 N3C=1.34737486 C11N=1.38332931 C12N=1.38339197 H11C=1.0694492 H12C=1.06944985 C13N=1.44744247 C14N=1.44733556 H13AC=1.07874981 H13BC=1.08405283 H14AC=1.07899272 H14BC=1.0839399 C1NO=108.72250376 C3CN=107.86216991 C5NX=63.99228868 H3ACC=108.69674813 H3BCC=108.50557602 H5ACN=103.8834964 H5BCN=149.93093883 C6CN=106.96530092 H6ACC=110.1197278 H6BCC=110.53549138 H6CCC=111.40162221 C7CN=114.83602315 H7ACC=109.40529801 H7BCC=113.26554135 H7CCC=110.51451449 H1ON=106.02107427 C10HX=97.91027932 N2CH=130.53515933 N3CH=126.02354324 C11NC=111.93187423 C12NC=111.9347087 H11CN=122.88137177 H12CN=122.89796644 C13NC=123.89589726 C14NC=123.90649692 H13ACN=108.20442937 H13BCN=110.55509235 H14ACN=108.29700465 H14BCN=110.58873094 C1NOX=66.65936388 C3CNO=181.58100201 H3ACCN=174.79463525 H3BCCN=-69.43247382 C6CNO=65.36352865 H6ACCN=171.56573335 H6BCCN=51.93334034 H6CCCN=-68.55490571 C7CNO=-54.11762497 H7ACCN=-193.33440531 H7BCCN=-73.88545172 H7CCCN=47.80695468 H13BCNC=119.60876225 H14BCNC=119.57400915 Version=AM64L-G03RevD.02 State=1-A' HF=-783.9916864 RMSD=6.906e-09 RMSF=1.979e-06 ZeroPoint=0.4320842 Thermal=0.4519215 Dipole=-1.4423736,0.,0.5069339 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HyperPolar=27.7235896,-0.0000032,-26.2389535,0.0000075,-109.8168274,0.0000038,2.4075785,23.6156749,0.,22.5808908 PG=CS [SG(C6H7N3O1),X(C8H20)] NImag=0 1 O1N 1 1. 2 90. 1 C1N 2 C1NO 3 C1NOX 0 1 C1N 2 C1NO 3 -C1NOX 0 4 C3C 1 C3CN 2 C3CNO 0 5 C3C 1 C3CN 2 -C3CNO 0 1 C5N 3 C5NX 2 180. 0 6 H3AC 4 H3ACC 1 H3ACCN 0 6 H3BC 4 H3BCC 1 H3BCCN 0 7 H3AC 5 H3ACC 1 -H3ACCN 0 7 H3BC 5 H3BCC 1 -H3BCCN 0 8 H5AC 1 H5ACN 3 0. 0 8 H5BC 1 H5BCN 3 180. 0 4 C6C 1 C6CN 2 C6CNO 0 15 H6AC 4 H6ACC 1 H6ACCN 0 15 H6BC 4 H6BCC 1 H6BCCN 0 15 H6CC 4 H6CCC 1 H6CCCN 0 4 C7C 1 C7CN 2 C7CNO 0 19 H7AC 4 H7ACC 1 H7ACCN 0 19 H7BC 4 H7BCC 1 H7BCCN 0 19 H7CC 4 H7CCC 1 H7CCCN 0 5 C6C 1 C6CN 2 -C6CNO 0 23 H6AC 5 H6ACC 1 -H6ACCN 0 23 H6BC 5 H6BCC 1 -H6BCCN 0 23 H6CC 5 H6CCC 1 -H6CCCN 0 5 C7C 1 C7CN 2 -C7CNO 0 27 H7AC 5 H7ACC 1 -H7ACCN 0 27 H7BC 5 H7BCC 1 -H7BCCN 0 27 H7CC 5 H7CCC 1 -H7CCCN 0 2 H1O 1 H1ON 3 180. 0 31 1. 2 90. 1 0. 0 31 C10H 32 C10HX 2 180. 0 33 N2C 31 N2CH 32 0. 0 33 N3C 31 N3CH 32 180. 0 34 C11N 33 C11NC 31 180. 0 35 C12N 33 C12NC 31 180. 0 36 H11C 34 H11CN 33 180. 0 37 H12C 35 H12CN 33 180. 0 34 C13N 33 C13NC 31 0. 0 35 C14N 33 C14NC 31 0. 0 40 H13AC 34 H13ACN 33 0. 0 40 H13BC 34 H13BCN 33 H13BCNC 0 40 H13BC 34 H13BCN 33 -H13BCNC 0 41 H14AC 35 H14ACN 33 0. 0 41 H14BC 35 H14BCN 33 H14BCNC 0 41 H14BC 35 H14BCN 33 -H14BCNC 0 Gaussian 03 28-Sep-2010 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RB3LYP 6-31+G(d) FOpt #Nb3lyp/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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:3;4;5;6;7;14;18;22;26;31;34;35;38;39;1;32;33;2;8;9;10;11;12;13;15;16;17;19;20;21;23;24;25;27;28;29;30;36;37;40;41;42;43;44;45/rA:45nN0O0C0C0C0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0C0N0N0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0032,-.794,0;1.0286,.603,0;1.5481,-1.2776,1.2831;1.5481,-1.2776,-1.2831;1.5481,-2.8155,1.246;1.5481,-2.8155,-1.246;2.2128,-3.3923,0;2.0321,-3.1857,2.1462;.5174,-3.1616,1.2785;2.0321,-3.1857,-2.1462;.5174,-3.1616,-1.2785;3.2783,-3.1836,0;2.116,-4.4754,0;.5764,-.8238,2.3821;.8476,-1.2778,3.3317;-.4382,-1.1214,2.1396;.5952,.2517,2.5067;2.9463,-.7342,1.6387;3.1615,-.9467,2.6827;3.7392,-1.179,1.0529;2.9828,.3387,1.5003;.5764,-.8238,-2.3821;.8476,-1.2778,-3.3317;-.4382,-1.1214,-2.1396;.5952,.2517,-2.5067;2.9463,-.7342,-1.6387;3.1615,-.9467,-2.6827;3.7392,-1.179,-1.0529;2.9828,.3387,-1.5003;.1121,.8843,0;-1.8455,1.7961,0;-3.0713,1.2377,0;-2.1037,3.1185,0;-4.0735,2.1913,0;-3.4622,3.3797,0;-5.1132,1.9409,0;-3.863,4.3712,0;-3.3079,-.1903,0;-1.0795,4.1411,0;-2.352,-.6902,0;-3.8649,-.4838,.8825;-3.8649,-.4838,-.8825;-.1159,3.6555,0;-1.1636,4.7648,-.8825;-1.1636,4.7648,.8825; mem=2Gb NProcS=4 rwf=/nqs/cpye/ NoSave chk=TEMPOH+NHC_Cs_2.chk #N b3lyp/6-31+G* FOpt=(ReadFC,z-matrix) Freq geom=allcheck guess=read 1/10=3,14=-1,18=40,26=3,29=7,38=1/1,3 2/14=103,29=3,40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 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 1/14=-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=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=5,16=3/1 5/5=2,38=5/2 7//1,2,3,16 1/14=-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-06 83 146 Berny optimization. local minimum Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01436 0.01510 0.02049 0.02545 0.03253 0.03799 0.06279 0.09424 0.12344 0.21034 0.21377 0.21523 0.22633 0.23554 0.27401 0.27599 0.28831 0.29638 0.31018 0.31222 0.32997 0.34637 0.35021 0.35791 0.36318 0.38590 0.39108 0.39274 0.41604 0.41792 0.41839 0.42094 0.44713 0.46111 0.48496 0.49839 0.50837 0.54635 0.54774 0.56243 0.57775 0.59802 0.60119 0.61613 0.67316 0.68305 0.69010 0.70292 0.71170 0.72059 0.73676 0.73697 0.73944 0.76828 0.78298 0.79084 0.79168 0.79334 0.79987 0.80207 0.80513 0.81696 0.81893 0.84955 1.04317 1.15390 1.40781 2.15289 2.39781 2.62154 10.00202 18.29463 31.68008 -1.05268970e-07 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000020 0.001688 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.263448e-08 Optimization completed. -- Stationary point found. 1 0.6894074 0.2041864 0.2028988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 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Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N O C C C C C H H H H H H C H H H C H H H C H H H C H H H H C N N C C H H C C H H H H H H 0.284883 -0.522138 -0.486928 -0.486928 -0.187960 -0.187960 -0.491267 0.200398 0.203256 0.200398 0.203256 0.208507 0.195007 -0.613144 0.202229 0.210586 0.237117 -0.532747 0.201202 0.203695 0.247043 -0.613144 0.202229 0.210586 0.237117 -0.532747 0.201202 0.203695 0.247043 0.515605 -0.300225 -0.114934 -0.244833 -0.110679 -0.126643 0.199936 0.200940 -0.465649 -0.401576 0.283377 0.216858 0.216858 0.249711 0.218384 0.218384 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0995 1.5018 0.0000 4.3659 -103.1122 -99.5350 -118.2740 -7.3300 0.0000 0.0000 3.8616 7.4387 -11.3003 -7.3300 0.0000 0.0000 -78.8619 90.4900 0.0000 -34.2794 18.0035 0.0000 5.6030 -1.4048 0.0000 0.0000 -3391.9667 -2885.4582 -1277.3570 1005.1944 0.0000 939.5764 0.0000 0.0000 0.0000 -1054.1962 -853.7106 -758.1776 0.0000 0.0000 377.3681 (A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A") (A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A") (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A') (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(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-CL219 CPYE 2010-09-28T00:00:00.000 1 TEMPOH+NHC_Cs_2 0 1 O1N=1.43769485 C1N=1.49549408 C3C=1.54581424 C5N=2.89067955 H3AC=1.09825264 H3BC=1.09951035 H5AC=1.0978077 H5BC=1.09835675 C6C=1.54142215 H6AC=1.09726577 H6BC=1.09577521 H6CC=1.09390114 C7C=1.54855106 H7AC=1.09739924 H7BC=1.09278012 H7CC=1.0936417 H1O=1.00124868 C10H=1.91040154 N2C=1.36464302 N3C=1.36523919 C11N=1.3898066 C12N=1.3901042 H11C=1.08044041 H12C=1.08044445 C13N=1.45823757 C14N=1.45700257 H13AC=1.09160762 H13BC=1.09555387 H14AC=1.09064409 H14BC=1.09537728 C1NO=108.04638616 C3CN=107.74192061 C5NX=61.96412048 H3ACC=108.38591789 H3BCC=108.46104561 H5ACN=103.68815711 H5BCN=150.16862971 C6CN=106.80011546 H6ACC=110.09337259 H6BCC=110.53805838 H6CCC=111.04224455 C7CN=114.88023064 H7ACC=109.62362136 H7BCC=113.12248185 H7CCC=109.99586905 H1ON=104.64228939 C10HX=94.53144565 N2CH=127.69741878 N3CH=129.32494447 C11NC=112.2859659 C12NC=112.29944156 H11CN=122.96204846 H12CN=123.0025297 C13NC=123.33922734 C14NC=123.39328566 H13ACN=107.89321879 H13BCN=110.37193476 H14ACN=107.98568595 H14BCN=110.52877825 C1NOX=65.28391156 C3CNO=183.13786101 H3ACCN=175.68529245 H3BCCN=-68.72838404 C6CNO=66.93066766 H6ACCN=172.98767675 H6BCCN=53.28539847 H6CCCN=-66.9836272 C7CNO=-52.49916015 H7ACCN=-194.89039554 H7BCCN=-75.19050377 H7CCCN=46.20555655 H13BCNC=119.6402056 H14BCNC=119.49348785 Version=AM64L-G03RevD.02 State=1-A' HF=-789.1668138 RMSD=9.502e-09 RMSF=2.869e-05 Thermal=0. Dipole=-1.6379969,0.,0.517128 PG=CS [SG(C6H7N3O1),X(C8H20)] 1 O1N 1 1. 2 90. 1 C1N 2 C1NO 3 C1NOX 0 1 C1N 2 C1NO 3 -C1NOX 0 4 C3C 1 C3CN 2 C3CNO 0 5 C3C 1 C3CN 2 -C3CNO 0 1 C5N 3 C5NX 2 180. 0 6 H3AC 4 H3ACC 1 H3ACCN 0 6 H3BC 4 H3BCC 1 H3BCCN 0 7 H3AC 5 H3ACC 1 -H3ACCN 0 7 H3BC 5 H3BCC 1 -H3BCCN 0 8 H5AC 1 H5ACN 3 0. 0 8 H5BC 1 H5BCN 3 180. 0 4 C6C 1 C6CN 2 C6CNO 0 15 H6AC 4 H6ACC 1 H6ACCN 0 15 H6BC 4 H6BCC 1 H6BCCN 0 15 H6CC 4 H6CCC 1 H6CCCN 0 4 C7C 1 C7CN 2 C7CNO 0 19 H7AC 4 H7ACC 1 H7ACCN 0 19 H7BC 4 H7BCC 1 H7BCCN 0 19 H7CC 4 H7CCC 1 H7CCCN 0 5 C6C 1 C6CN 2 -C6CNO 0 23 H6AC 5 H6ACC 1 -H6ACCN 0 23 H6BC 5 H6BCC 1 -H6BCCN 0 23 H6CC 5 H6CCC 1 -H6CCCN 0 5 C7C 1 C7CN 2 -C7CNO 0 27 H7AC 5 H7ACC 1 -H7ACCN 0 27 H7BC 5 H7BCC 1 -H7BCCN 0 27 H7CC 5 H7CCC 1 -H7CCCN 0 2 H1O 1 H1ON 3 180. 0 31 1. 2 90. 1 0. 0 31 C10H 32 C10HX 2 180. 0 33 N2C 31 N2CH 32 0. 0 33 N3C 31 N3CH 32 180. 0 34 C11N 33 C11NC 31 180. 0 35 C12N 33 C12NC 31 180. 0 36 H11C 34 H11CN 33 180. 0 37 H12C 35 H12CN 33 180. 0 34 C13N 33 C13NC 31 0. 0 35 C14N 33 C14NC 31 0. 0 40 H13AC 34 H13ACN 33 0. 0 40 H13BC 34 H13BCN 33 H13BCNC 0 40 H13BC 34 H13BCN 33 -H13BCNC 0 41 H14AC 35 H14ACN 33 0. 0 41 H14BC 35 H14BCN 33 H14BCNC 0 41 H14BC 35 H14BCN 33 -H14BCNC 0 Gaussian 03 73 CS[SG(C6H7N3O),X(C8H20)] RB3LYP 6-31+G(d) Freq #NGeom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:3;4;5;6;7;14;18;22;26;31;34;35;38;39;1;32;33;2;8;9;10;11;12;13;15;16;17;19;20;21;23;24;25;27;28;29;30;36;37;40;41;42;43;44;45/rA:45nN0O0C0C0C0C0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0C0N0N0C0C0H0H0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:;0,0,1.4377;.5945,-1.2917,-.4633;.5945,1.2917,-.4633;.6646,-1.2511,-2.007;.6646,1.2511,-2.007;1.3587,0,-2.5515;1.1707,-2.1616,-2.3548;-.3605,-1.2865,-2.4031;1.1707,2.1616,-2.3548;-.3605,1.2865,-2.4031;2.4223,0,-2.2794;1.3243,0,-3.6493;-.3867,-2.4068,-.0515;-.0651,-3.3669,-.4743;-1.3949,-2.1873,-.4204;-.4328,-2.5074,1.0368;1.9767,-1.629,.148;2.2104,-2.6864,-.0301;2.791,-1.0397,-.2807;1.9593,-1.4597,1.2283;-.3867,2.4068,-.0515;-.0651,3.3669,-.4743;-1.3949,2.1873,-.4204;-.4328,2.5074,1.0368;1.9767,1.629,.148;2.2104,2.6864,-.0301;2.791,1.0397,-.2807;1.9593,1.4597,1.2283;-.9687,0,1.6908;-2.7732,0,2.3182;-3.916,0,1.5724;-3.2435,0,3.5999;-5.0602,0,2.3613;-4.6326,0,3.652;-6.0587,0,1.9487;-5.1867,0,4.5795;-3.9213,0,.1142;-2.3777,0,4.7718;-2.8838,0,-.225;-4.4306,-.8926,-.2653;-4.4306,.8926,-.2653;-1.3433,0,4.4263;-2.5557,.8929,5.3808;-2.5557,-.8929,5.3808; 2 #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/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=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3 4/5=1,7=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=1/2 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 TEMPOH+NHC_Cs_2 Z-Matrix taken from the checkpoint file: TEMPOH+NHC_Cs_2.chk Charge = 0 Multiplicity = 1 N O,1,O1N X,1,1.,2,90. C,1,C1N,2,C1NO,3,C1NOX,0 C,1,C1N,2,C1NO,3,-C1NOX,0 C,4,C3C,1,C3CN,2,C3CNO,0 C,5,C3C,1,C3CN,2,-C3CNO,0 C,1,C5N,3,C5NX,2,180.,0 H,6,H3AC,4,H3ACC,1,H3ACCN,0 H,6,H3BC,4,H3BCC,1,H3BCCN,0 H,7,H3AC,5,H3ACC,1,-H3ACCN,0 H,7,H3BC,5,H3BCC,1,-H3BCCN,0 H,8,H5AC,1,H5ACN,3,0.,0 H,8,H5BC,1,H5BCN,3,180.,0 C,4,C6C,1,C6CN,2,C6CNO,0 H,15,H6AC,4,H6ACC,1,H6ACCN,0 H,15,H6BC,4,H6BCC,1,H6BCCN,0 H,15,H6CC,4,H6CCC,1,H6CCCN,0 C,4,C7C,1,C7CN,2,C7CNO,0 H,19,H7AC,4,H7ACC,1,H7ACCN,0 H,19,H7BC,4,H7BCC,1,H7BCCN,0 H,19,H7CC,4,H7CCC,1,H7CCCN,0 C,5,C6C,1,C6CN,2,-C6CNO,0 H,23,H6AC,5,H6ACC,1,-H6ACCN,0 H,23,H6BC,5,H6BCC,1,-H6BCCN,0 H,23,H6CC,5,H6CCC,1,-H6CCCN,0 C,5,C7C,1,C7CN,2,-C7CNO,0 H,27,H7AC,5,H7ACC,1,-H7ACCN,0 H,27,H7BC,5,H7BCC,1,-H7BCCN,0 H,27,H7CC,5,H7CCC,1,-H7CCCN,0 H,2,H1O,1,H1ON,3,180.,0 X,31,1.,2,90.,1,0.,0 C,31,C10H,32,C10HX,2,180.,0 N,33,N2C,31,N2CH,32,0.,0 N,33,N3C,31,N3CH,32,180.,0 C,34,C11N,33,C11NC,31,180.,0 C,35,C12N,33,C12NC,31,180.,0 H,36,H11C,34,H11CN,33,180.,0 H,37,H12C,35,H12CN,33,180.,0 C,34,C13N,33,C13NC,31,0.,0 C,35,C14N,33,C14NC,31,0.,0 H,40,H13AC,34,H13ACN,33,0.,0 H,40,H13BC,34,H13BCN,33,H13BCNC,0 H,40,H13BC,34,H13BCN,33,-H13BCNC,0 H,41,H14AC,35,H14ACN,33,0.,0 H,41,H14BC,35,H14BCN,33,H14BCNC,0 H,41,H14BC,35,H14BCN,33,-H14BCNC,0 Variables: O1N=1.43769485 C1N=1.49549408 C3C=1.54581424 C5N=2.89067955 H3AC=1.09825264 H3BC=1.09951035 H5AC=1.0978077 H5BC=1.09835675 C6C=1.54142215 H6AC=1.09726577 H6BC=1.09577521 H6CC=1.09390114 C7C=1.54855106 H7AC=1.09739924 H7BC=1.09278012 H7CC=1.0936417 H1O=1.00124868 C10H=1.91040154 N2C=1.36464302 N3C=1.36523919 C11N=1.3898066 C12N=1.3901042 H11C=1.08044041 H12C=1.08044445 C13N=1.45823757 C14N=1.45700257 H13AC=1.09160762 H13BC=1.09555387 H14AC=1.09064409 H14BC=1.09537728 C1NO=108.04638616 C3CN=107.74192061 C5NX=61.96412048 H3ACC=108.38591789 H3BCC=108.46104561 H5ACN=103.68815711 H5BCN=150.16862971 C6CN=106.80011546 H6ACC=110.09337259 H6BCC=110.53805838 H6CCC=111.04224455 C7CN=114.88023064 H7ACC=109.62362136 H7BCC=113.12248185 H7CCC=109.99586905 H1ON=104.64228939 C10HX=94.53144565 N2CH=127.69741878 N3CH=129.32494447 C11NC=112.2859659 C12NC=112.29944156 H11CN=122.96204846 H12CN=123.0025297 C13NC=123.33922734 C14NC=123.39328566 H13ACN=107.89321879 H13BCN=110.37193476 H14ACN=107.98568595 H14BCN=110.52877825 C1NOX=65.28391156 C3CNO=183.13786101 H3ACCN=175.68529245 H3BCCN=-68.72838404 C6CNO=66.93066766 H6ACCN=172.98767675 H6BCCN=53.28539847 H6CCCN=-66.9836272 C7CNO=-52.49916015 H7ACCN=-194.89039554 H7BCCN=-75.19050377 H7CCCN=46.20555655 H13BCNC=119.6402056 H14BCNC=119.49348785 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) 0.01288 0.01313 0.01722 0.02417 0.03577 0.03955 0.05707 0.08118 0.10733 0.18383 0.18566 0.19226 0.19416 0.20032 0.23287 0.23964 0.24584 0.25810 0.26233 0.26573 0.28786 0.29151 0.29318 0.31014 0.32044 0.32312 0.34924 0.35040 0.35298 0.36987 0.37622 0.37712 0.38150 0.39728 0.39998 0.40623 0.42640 0.43863 0.45099 0.47282 0.49094 0.51733 0.52305 0.53709 0.58971 0.60205 0.61606 0.62594 0.63055 0.64823 0.65489 0.65845 0.65859 0.69313 0.69818 0.70322 0.70863 0.70898 0.71064 0.71582 0.72085 0.72344 0.72531 0.74884 0.92272 1.01983 1.26169 1.91169 2.07757 2.28400 8.98157 16.29902 26.86371 Angle between quadratic step and forces= 74.79 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000020 0.002076 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.560832e-08 0.000000 1.437695 0.000000 1.495494 2.373940 0.000000 1.495494 2.373940 2.583327 0.000000 2.456617 3.724618 1.545814 2.975513 0.000000 2.456617 3.724618 2.975513 1.545814 2.502252 0.000000 2.890680 4.214197 2.571543 2.571543 1.530865 1.530865 0.000000 3.404163 4.519542 2.160245 3.979340 1.098253 3.467584 2.178703 0.000000 2.749506 4.066514 2.162147 3.364778 1.099510 2.765351 2.152350 1.764282 0.000000 3.404163 4.519542 3.979340 2.160245 3.467584 1.098253 2.178703 4.323297 3.773122 0.000000 2.749506 4.066514 3.364778 2.162147 2.765351 1.099510 2.152350 3.773122 2.572981 1.764282 0.000000 3.326125 4.436700 2.882241 2.882241 2.174605 2.174605 1.097808 2.498967 3.068216 2.498967 3.068216 0.000000 3.882138 5.256527 3.514472 3.514472 2.167410 2.167410 1.098357 2.524283 2.458959 2.524283 2.458959 1.755585 0.000000 2.438245 2.856601 1.541422 3.848539 2.502934 4.278981 3.884449 2.791174 2.604927 5.348043 4.378483 4.318174 4.654477 0.000000 3.400820 3.872524 2.177637 4.705100 2.712604 4.920175 4.204535 2.552679 2.852295 5.968987 5.045966 4.558709 4.831887 1.097266 0.000000 2.628066 3.191008 2.182165 4.007846 2.763175 4.310621 4.111923 3.213216 2.410904 5.407162 4.131366 4.776072 4.754346 1.095775 1.778413 0.000000 2.747555 2.575831 2.187112 4.211667 3.470844 4.959321 4.729869 3.767407 3.650796 5.989450 5.121632 5.043333 5.597607 1.093901 1.776928 1.775245 0.000000 2.565770 2.867835 1.548551 3.288570 2.551199 3.828987 3.212954 2.682833 3.476794 4.613375 4.524496 2.957165 4.183196 2.496126 2.752623 3.464491 2.714229 0.000000 3.478968 3.775816 2.178011 4.315475 2.890899 4.669185 3.781425 2.600079 3.768263 5.476170 5.293752 3.510116 4.593489 2.612150 2.416274 3.660501 2.855946 1.097399 0.000000 2.991554 3.438532 2.218388 3.208263 2.747050 3.570631 2.879029 2.861130 3.807511 4.144373 4.455035 2.282936 3.818317 3.466897 3.689326 4.342603 3.779218 1.092780 1.763951 0.000000 2.734621 2.452174 2.179976 3.506261 3.490979 4.414954 4.096128 3.735446 4.312585 5.155062 5.109770 3.827453 5.130796 2.835271 3.261142 3.807652 2.618438 1.093642 1.775275 1.773521 0.000000 2.438245 2.856601 3.848539 1.541422 4.278981 2.502934 3.884449 5.348043 4.378483 2.791174 2.604927 4.318174 4.654477 4.813666 5.798165 4.717894 5.033472 4.681233 5.717166 4.693484 4.700150 0.000000 3.400820 3.872524 4.705100 2.177637 4.920175 2.712604 4.204535 5.968987 5.045966 2.552679 2.852295 4.558709 4.831887 5.798165 6.733897 5.711460 6.076688 5.432908 6.482128 5.254849 5.503951 1.097266 0.000000 2.628066 3.191008 4.007846 2.182165 4.310621 2.763175 4.111923 5.407162 4.131366 3.213216 2.410904 4.776072 4.754346 4.717894 5.711460 4.374587 5.008878 5.124006 6.074773 5.287212 5.221978 1.095775 1.778413 0.000000 2.747555 2.575831 4.211667 2.187112 4.959321 3.470844 4.729869 5.989450 5.121632 3.767407 3.650796 5.043333 5.597607 5.033472 6.076688 5.008878 5.014728 4.868820 5.924470 4.970915 4.636360 1.093901 1.776928 1.775245 0.000000 2.565770 2.867835 3.288570 1.548551 3.828987 2.551199 3.212954 4.613375 4.524496 2.682833 3.476794 2.957165 4.183196 4.681233 5.432908 5.124006 4.868820 3.258078 4.325407 2.822931 3.272222 2.496126 2.752623 3.464491 2.714229 0.000000 3.478968 3.775816 4.315475 2.178011 4.669185 2.890899 3.781425 5.476170 5.293752 2.600079 3.768263 3.510116 4.593489 5.717166 6.482128 6.074773 5.924470 4.325407 5.372758 3.779353 4.340095 2.612150 2.416274 3.660501 2.855946 1.097399 0.000000 2.991554 3.438532 3.208263 2.218388 3.570631 2.747050 2.879029 4.144373 4.455035 2.861130 3.807511 2.282936 3.818317 4.693484 5.254849 5.287212 4.970915 2.822931 3.779353 2.079376 3.035745 3.466897 3.689326 4.342603 3.779218 1.092780 1.763951 0.000000 2.734621 2.452174 3.506261 2.179976 4.414954 3.490979 4.096128 5.155062 5.109770 3.735446 4.312585 3.827453 5.130796 4.700150 5.503951 5.221978 4.636360 3.272222 4.340095 3.035745 2.919324 2.835271 3.261142 3.807652 2.618438 1.093642 1.775275 1.773521 0.000000 1.948647 1.001249 2.958422 2.958422 4.231619 4.231619 4.838768 5.061292 4.334146 5.061292 4.334146 5.221248 5.811569 3.027752 4.103730 3.069697 2.646106 3.702655 4.503862 4.370732 3.304184 3.027752 4.103730 3.069697 2.646106 3.702655 4.503862 4.370732 3.304184 0.000000 3.614500 2.909596 4.554845 4.554845 5.664886 5.664886 6.386404 6.485668 5.455903 6.485668 5.455903 6.937636 7.238802 4.135671 5.144720 3.766167 3.661479 5.470377 6.129176 6.228581 5.070926 4.135671 5.144720 3.766167 3.661479 5.470377 6.129176 6.228581 5.070926 1.910402 0.000000 4.219873 3.918286 5.114409 5.114409 5.946346 5.946346 6.695410 6.780110 5.486457 6.780110 5.486457 7.416862 7.397731 4.570096 5.509488 3.887343 4.325096 6.277471 6.878709 7.035510 6.063610 4.570096 5.509488 3.887343 4.325096 6.277471 6.878709 7.035510 6.063610 2.949614 1.364643 0.000000 4.845561 3.898116 5.736573 5.736573 6.948058 6.948058 7.682404 7.721146 6.782518 7.721146 6.782518 8.164990 8.568263 5.223692 6.167463 4.936031 4.555942 6.466825 7.080821 7.249480 5.901141 5.223692 6.167463 4.936031 4.555942 6.466825 7.080821 7.249480 5.901141 2.969710 1.365239 2.136096 0.000000 5.584012 5.143776 6.451554 6.451554 7.308923 7.308923 8.083149 8.107907 6.814816 8.107907 6.814816 8.804731 8.768614 5.784116 6.657902 5.094754 5.427168 7.554503 8.111487 8.348778 7.258564 5.784116 6.657902 5.094754 5.427168 7.554503 8.111487 8.348778 7.258564 4.146023 2.287422 1.389807 2.198739 0.000000 5.899003 5.134613 6.776954 6.776954 7.851742 7.851742 8.624314 8.627441 7.521321 8.627441 7.521321 9.216997 9.423024 6.126723 7.016041 5.643723 5.546619 7.656046 8.221975 8.465050 7.173392 6.126723 7.016041 5.643723 5.546619 7.656046 8.221975 8.465050 7.173392 4.155762 2.288344 2.199602 1.390104 1.359665 0.000000 6.364379 6.080220 7.193864 7.193864 7.900342 7.900342 8.675779 8.686590 7.284416 8.686590 7.284416 9.476479 9.265295 6.478065 7.289049 5.669918 6.226526 8.394314 8.916823 9.185226 8.181528 6.478065 7.289049 5.669918 6.226526 8.394314 8.916823 9.185226 8.181528 5.096508 3.306272 2.175525 3.263750 1.080440 2.221511 0.000000 6.919126 6.064098 7.779555 7.779555 8.898625 8.898625 9.679553 9.652694 8.585145 9.652694 8.585145 10.244120 10.493175 7.090827 7.944094 6.645427 6.437247 8.579462 9.120438 9.399304 8.026598 7.090827 7.944094 6.645427 6.437247 8.579462 9.120438 9.399304 8.026598 5.112369 3.307388 3.264595 2.176208 2.221829 1.080444 2.771610 0.000000 3.922985 4.138650 4.732323 4.732323 5.205321 5.205321 5.914753 6.057825 4.546577 6.057825 4.546577 6.780149 6.456013 4.279467 5.152948 3.384211 4.394087 6.118989 6.695891 6.803830 6.160619 4.279467 5.152948 3.384211 4.394087 6.118989 6.695891 6.803830 6.160619 3.347157 2.485169 1.458238 3.551002 2.519236 3.608608 2.816691 4.641181 0.000000 5.331384 4.095100 6.157017 6.157017 7.534778 7.534778 8.221378 8.249388 7.563280 8.249388 7.563280 8.529925 9.198885 5.746433 6.648783 5.719196 4.901038 6.557006 7.164187 7.302360 5.787592 5.746433 6.648783 5.719196 4.901038 6.557006 7.164187 7.302360 5.787592 3.387899 2.485222 3.549951 1.457003 3.606367 2.517615 4.638922 2.815560 4.906721 0.000000 2.892519 3.328755 3.718022 3.718022 4.163117 4.163117 4.838467 5.064311 3.572953 5.064311 3.572953 5.689850 5.425239 3.472492 4.398079 2.653136 3.726428 5.139777 5.762341 5.769473 5.262856 3.472492 4.398079 2.653136 3.726428 5.139777 5.762341 5.769473 5.262856 2.708800 2.545643 2.072733 3.841786 3.380220 4.253203 3.847759 5.327978 1.091608 5.022359 0.000000 4.527446 4.829866 5.044881 5.482954 5.396606 5.795738 6.288056 6.111563 4.614260 6.713383 5.087719 7.198308 6.735513 4.323413 5.022299 3.303924 4.503964 6.462787 6.882997 7.223147 6.586606 5.223566 6.102901 4.327330 5.407254 6.898131 7.547684 7.475703 6.971025 4.075288 3.196681 2.106886 4.140778 2.844701 4.022812 2.889494 4.984085 1.095554 5.512142 1.786417 0.000000 4.527446 4.829866 5.482954 5.044881 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3.197518 4.141456 2.107617 4.023329 2.845994 4.984790 2.891647 5.513599 1.095377 5.685986 6.211491 5.949329 1.782815 0.000000 6.023481 4.783018 6.651079 6.989283 8.067129 8.339485 8.890515 8.679628 8.097122 9.113525 8.376045 9.179161 9.868875 6.042123 6.826932 6.056195 5.097485 6.961836 7.430371 7.788569 6.160307 6.715901 7.657164 6.670044 5.910963 7.367858 8.050149 8.023409 6.569826 4.114873 3.197518 4.141456 2.107617 4.023329 2.845994 4.984790 2.891647 5.513599 1.095377 5.685986 5.949329 6.211491 1.782815 1.785766 0.000000 C14H27N3O CS 2 CS 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 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0.6862395 0.2157210 0.2146686 (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A') (A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(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 PT5889S 2010-09-29T01:44:55.000 -19.12440 -14.39844 -14.39738 -14.34663 -10.23229 -10.23162 -10.23084 -10.22663 -10.21120 -10.20660 -10.20659 -10.17297 -10.17071 -10.17069 -10.15571 -10.15570 -10.15355 -10.15355 -1.03540 -1.01458 -0.92741 -0.84931 -0.78961 -0.78664 -0.75621 -0.73993 -0.70332 -0.69797 -0.67250 -0.66221 -0.66181 -0.61301 -0.59053 -0.58183 -0.56029 -0.53770 -0.50505 -0.48405 -0.47805 -0.47196 -0.45523 -0.45216 -0.44981 -0.44709 -0.44517 -0.43830 -0.42219 -0.40527 -0.40191 -0.40183 -0.39679 -0.39364 -0.39062 -0.38301 -0.37362 -0.36433 -0.35401 -0.35185 -0.34312 -0.34203 -0.33068 -0.31133 -0.31022 -0.30094 -0.28874 -0.28741 -0.24959 -0.24355 -0.24212 -0.19392 -0.00125 0.00401 0.00512 0.00698 0.01302 0.02217 0.02645 0.02701 0.03479 0.04121 0.04270 0.04909 0.04934 0.05128 0.06096 0.06233 0.06579 0.06737 0.07144 0.07826 0.07862 0.08354 0.08746 0.09016 0.09288 0.10031 0.10249 0.10828 0.11217 0.11629 0.11791 0.12008 0.12669 0.12947 0.13177 0.13545 0.13734 0.13997 0.15192 0.15301 0.15574 0.16029 0.16797 0.17253 0.17516 0.17633 0.17868 0.17933 0.18544 0.19004 0.19076 0.19262 0.19569 0.19843 0.19983 0.20079 0.20760 0.21792 0.21807 0.22055 0.22092 0.22306 0.22963 0.23108 0.23520 0.23995 0.24079 0.24389 0.24620 0.25286 0.25302 0.25498 0.25916 0.26168 0.26460 0.27012 0.28082 0.28146 0.28460 0.28707 0.28918 0.29872 0.30309 0.30660 0.30679 0.31438 0.31567 0.32256 0.32325 0.33176 0.33893 0.33918 0.34227 0.34262 0.34910 0.35717 0.35731 0.37097 0.38253 0.38534 0.38665 0.39426 0.40938 0.41416 0.41827 0.42277 0.42875 0.42887 0.44571 0.45401 0.45672 0.47394 0.48289 0.49071 0.50677 0.51842 0.52931 0.53503 0.55934 0.65172 0.66360 0.67028 0.67444 0.68989 0.70140 0.70779 0.71114 0.72389 0.73154 0.73494 0.73639 0.74361 0.74955 0.75686 0.75946 0.78046 0.78235 0.79072 0.79635 0.80022 0.81908 0.82372 0.83322 0.83989 0.84300 0.85283 0.87296 0.87683 0.87812 0.88240 0.88600 0.89598 0.90153 0.91279 0.91634 0.92875 0.93607 0.95698 0.96283 0.97715 0.97979 0.98858 0.99054 1.00586 1.00865 1.01095 1.02805 1.02936 1.04160 1.05373 1.05724 1.06524 1.07067 1.08046 1.08201 1.09378 1.09545 1.11703 1.12299 1.13485 1.14995 1.15010 1.15919 1.16527 1.17861 1.18504 1.19858 1.21151 1.22598 1.22811 1.24493 1.25105 1.27564 1.28466 1.29229 1.29921 1.31436 1.31494 1.34842 1.34927 1.35121 1.35975 1.36832 1.40348 1.40450 1.41842 1.43519 1.44741 1.45079 1.50712 1.50927 1.51788 1.52410 1.55025 1.59170 1.59732 1.61632 1.62860 1.65119 1.69208 1.69600 1.70484 1.70767 1.74332 1.74711 1.76750 1.81045 1.82103 1.85408 1.86121 1.86333 1.87098 1.89296 1.90202 1.90357 1.93577 1.93728 1.94427 1.94852 1.96394 1.97469 1.97921 1.98133 2.00376 2.00929 2.03073 2.03827 2.04463 2.10183 2.10912 2.11343 2.11381 2.11567 2.11937 2.12938 2.14399 2.20106 2.20585 2.20953 2.21178 2.23724 2.24921 2.26739 2.27416 2.28449 2.29025 2.30221 2.31016 2.33133 2.33582 2.33883 2.34655 2.34785 2.35341 2.36329 2.37886 2.38837 2.40873 2.42167 2.42235 2.42982 2.44754 2.48219 2.50224 2.50613 2.51497 2.54763 2.56223 2.57420 2.62453 2.64024 2.70048 2.74461 2.74872 2.76472 2.79112 2.80528 2.81305 2.82404 2.86667 2.86807 2.92463 2.93305 2.97493 3.03033 3.05792 3.13933 3.24278 4.17095 4.24328 4.25088 4.32032 4.32778 4.35936 4.39232 4.41298 4.41410 4.45988 4.47871 4.51393 4.52245 4.53648 4.69426 4.79827 4.81339 4.85209 1-A'. Mulliken atomic charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 N O C C C C C H H H H H H C H H H C H H H C H H H C H H H H C N N C C H H C C H H H H H H 0.284883 -0.522138 -0.486928 -0.486928 -0.187960 -0.187960 -0.491267 0.200398 0.203256 0.200398 0.203256 0.208507 0.195007 -0.613144 0.202229 0.210586 0.237117 -0.532747 0.201202 0.203695 0.247043 -0.613144 0.202229 0.210586 0.237117 -0.532747 0.201202 0.203695 0.247043 0.515605 -0.300225 -0.114934 -0.244833 -0.110679 -0.126643 0.199936 0.200940 -0.465649 -0.401576 0.283377 0.216858 0.216858 0.249711 0.218384 0.218384 0.00000 201.609 -14.511 204.818 0.000 0.000 170.952 276.724 1.628 285.608 0.000 0.000 235.417 -18.7056 -0.0003 0.0006 0.0006 3.9403 5.4076 19.0251 27.0941 28.8395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A"|A"|A'|A'|A"|A'|A"|A"|A"|A'|A"|A"|A'|A"|A'|A"|A'|A"|A'|A'|A"|A'|A"|A'|A'|A"|A'|A'|A"|A"|A'|A'|A'|A"|A"|A'|A"|A'|A"|A'|A"|A"|A'|A"|A"|A'|A"|A'|A'|A'|A"|A'|A'|A'|A"|A"|A'|A'|A'|A"|A'|A"|A"|A"|A'|A'|A"|A'|A"|A'|A"|A'|A'|A'|A"|A'|A'|A"|A"|A'|A"|A'|A'|A'|A'|A"|A'|A"|A'|A"|A"|A"|A'|A'|A"|A'|A'|A"|A'|A'|A'|A'|A"|A'|A'|A"|A'|A"|A'|A'|A'|A'|A"|A'|A"|A'|A"|A"|A"|A'|A"|A'|A"|A'|A'|A'|A'|A'|A' 18.8718 25.9065 28.8047 62.6056 68.8262 76.7412 100.4899 139.9601 150.1865 154.8652 164.3313 206.0917 244.5442 252.2406 254.6645 270.5022 278.6226 284.0573 298.4263 299.5029 306.5469 341.1586 354.5543 357.6889 401.4554 420.7538 441.7893 460.7359 475.0555 512.8264 577.8888 587.6999 617.8140 623.0265 625.7672 675.0808 718.4770 748.2846 774.6103 787.9878 810.5259 867.8071 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8.348114 19.222242 0.100000e+01 0.000000 0.000000 0.158376e+09 8.199690 18.880485 0.486856e+07 6.687400 15.398309 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0995 1.5018 0.0000 4.3659 -103.1122 -99.5350 -118.2740 -7.3300 0.0000 0.0000 3.8616 7.4387 -11.3003 -7.3300 0.0000 0.0000 -78.8619 90.4900 0.0000 -34.2794 18.0035 0.0000 5.6030 -1.4048 0.0000 0.0000 -3391.9668 -2885.4582 -1277.3570 1005.1944 0.0000 939.5764 0.0000 0.0000 0.0000 -1054.1962 -853.7106 -758.1776 0.0000 0.0000 377.3681 (A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A")|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A")|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A") (A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A")|(A')|(A')|(A')|(A')|(A")|(A')|(A')|(A')|(A')|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A")|(A')|(A')|(A")|(A')|(A')|(A")|(A")|(A')|(A')|(A')|(A')|(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-CL219 CPYE 2010-09-29T00:00:00.000 1 TEMPOH+NHC_Cs_2 0 1 O1N=1.43769485 C1N=1.49549408 C3C=1.54581424 C5N=2.89067955 H3AC=1.09825264 H3BC=1.09951035 H5AC=1.0978077 H5BC=1.09835675 C6C=1.54142215 H6AC=1.09726577 H6BC=1.09577521 H6CC=1.09390114 C7C=1.54855106 H7AC=1.09739924 H7BC=1.09278012 H7CC=1.0936417 H1O=1.00124868 C10H=1.91040154 N2C=1.36464302 N3C=1.36523919 C11N=1.3898066 C12N=1.3901042 H11C=1.08044041 H12C=1.08044445 C13N=1.45823757 C14N=1.45700257 H13AC=1.09160762 H13BC=1.09555387 H14AC=1.09064409 H14BC=1.09537728 C1NO=108.04638616 C3CN=107.74192061 C5NX=61.96412048 H3ACC=108.38591789 H3BCC=108.46104561 H5ACN=103.68815711 H5BCN=150.16862971 C6CN=106.80011546 H6ACC=110.09337259 H6BCC=110.53805838 H6CCC=111.04224455 C7CN=114.88023064 H7ACC=109.62362136 H7BCC=113.12248185 H7CCC=109.99586905 H1ON=104.64228939 C10HX=94.53144565 N2CH=127.69741878 N3CH=129.32494447 C11NC=112.2859659 C12NC=112.29944156 H11CN=122.96204846 H12CN=123.0025297 C13NC=123.33922734 C14NC=123.39328566 H13ACN=107.89321879 H13BCN=110.37193476 H14ACN=107.98568595 H14BCN=110.52877825 C1NOX=65.28391156 C3CNO=183.13786101 H3ACCN=175.68529245 H3BCCN=-68.72838404 C6CNO=66.93066766 H6ACCN=172.98767675 H6BCCN=53.28539847 H6CCCN=-66.9836272 C7CNO=-52.49916015 H7ACCN=-194.89039554 H7BCCN=-75.19050377 H7CCCN=46.20555655 H13BCNC=119.6402056 H14BCNC=119.49348785 Version=AM64L-G03RevD.02 State=1-A' HF=-789.1668138 RMSD=3.765e-09 RMSF=2.868e-05 ZeroPoint=0.4027573 Thermal=0.4236486 Dipole=-1.6379968,0.,0.517128 DipoleDeriv=-0.550916,0.,-0.1113774,0.,-0.4391999,0.,-0.2135515,0.,0.1781247,-0.8192384,0.,0.4944952,0.,-0.4795491,0.,0.5112442,0.,-0.8554515,0.340073,-0.1047158,0.03918,-0.1342671,0.4426657,0.0679344,0.001681,0.1015195,0.1852553,0.340073,0.1047158,0.03918,0.1342671,0.4426657,-0.0679344,0.001681,-0.1015195,0.1852553,0.1001375,0.0182616,0.0339253,-0.0212694,0.0936827,0.0183928,0.0171993,0.005043,0.0572943,0.1001375,-0.0182616,0.0339253,0.0212694,0.0936826,-0.0183928,0.0171993,-0.005043,0.0572943,0.132008,0.,-0.0060023,0.,0.053078,0.,0.04164,0.,0.1085735,0.0065139,0.0896263,0.0653811,0.0720389,-0.167047,-0.0780608,0.0387356,-0.0367085,0.0025587,-0.1550063,-0.0417724,-0.0993188,0.0028367,0.0310274,0.0312353,-0.0601807,0.0167778,-0.0084327,0.0065139,-0.0896263,0.0653811,-0.0720389,-0.167047,0.0780608,0.0387356,0.0367085,0.0025587,-0.1550063,0.0417724,-0.0993188,-0.0028367,0.0310274,-0.0312353,-0.0601807,-0.0167778,-0.0084327,-0.1649834,0.,-0.0167166,0.,-0.00336,0.,-0.0837012,0.,0.0630143,0.050856,0.,-0.0028362,0.,0.0015646,0.,0.0553789,0.,-0.2531618,0.0501645,-0.0680782,0.0013388,-0.0506853,0.0016394,0.0282523,0.024235,0.044698,0.0347629,0.0121809,0.0906863,0.0530886,0.0339931,-0.1539542,-0.0670058,0.0370947,-0.1088708,0.0271373,-0.154977,-0.003235,-0.0398834,0.0444054,0.0441597,0.0437123,-0.1021202,0.0258468,0.0409718,0.0575422,-0.0290655,-0.0047196,-0.0357106,0.0681585,0.0199787,0.0393286,0.0710857,-0.1261754,-0.0992348,0.0805998,-0.0432799,0.0244182,0.021675,-0.030776,-0.0465343,0.0025205,-0.0212937,0.029702,0.0432823,0.0048645,0.1101905,-0.1968314,-0.029578,0.0125324,-0.0516082,0.0588983,-0.0971559,-0.0879462,0.0431946,-0.1144436,0.0073033,0.0501391,0.0758058,0.049417,0.027351,0.0760099,-0.0182827,-0.0027375,-0.0253141,0.0817278,-0.017131,-0.0488971,0.009964,-0.1020947,0.0501645,0.0680782,0.0013388,0.0506853,0.0016394,-0.0282522,0.024235,-0.044698,0.0347629,0.0121809,-0.0906863,0.0530886,-0.0339931,-0.1539542,0.0670058,0.0370947,0.1088708,0.0271373,-0.154977,0.003235,-0.0398834,-0.0444054,0.0441597,-0.0437123,-0.1021202,-0.0258468,0.0409718,0.0575422,0.0290655,-0.0047196,0.0357106,0.0681585,-0.0199787,0.0393286,-0.0710857,-0.1261754,-0.0992348,-0.0805998,-0.0432799,-0.0244182,0.021675,0.030776,-0.0465342,-0.0025205,-0.0212937,0.029702,-0.0432823,0.0048645,-0.1101905,-0.1968314,0.029578,0.0125324,0.0516082,0.0588983,-0.0971559,0.0879462,0.0431946,0.1144436,0.0073033,-0.0501391,0.0758057,-0.049417,0.027351,0.0760099,0.0182827,-0.0027375,0.0253141,0.0817278,0.017131,-0.0488971,-0.009964,-0.1020947,1.1183728,0.,-0.6555873,0.,0.1863807,0.,-0.4130856,0.,0.347562,-0.196747,0.,0.1794268,0.,-0.1824798,0.,0.1634626,0.,0.2405871,-0.2882831,0.,-0.0559112,0.,-0.1118038,0.,-0.1068918,0.,-0.6408439,-0.3376098,0.,-0.155465,0.,-0.117598,0.,-0.0790705,0.,-0.609982,-0.0216807,0.,-0.2537141,0.,-0.1279965,0.,-0.1345842,0.,0.1243759,0.1860192,0.,0.2470414,0.,-0.1323412,0.,0.0994313,0.,-0.1536345,-0.0253708,0.,-0.0140809,0.,0.1848521,0.,-0.0337436,0.,0.0611486,0.0290592,0.,0.0549274,0.,0.1865689,0.,0.0599581,0.,0.0045623,0.1057414,0.,0.0590475,0.,0.2608511,0.,0.0838436,0.,0.630247,0.2266671,0.,0.2645324,0.,0.2677915,0.,0.1710299,0.,0.5773617,0.0870156,0.,0.0362198,0.,0.0747489,0.,-0.0383277,0.,0.0214001,0.033197,-0.0709974,-0.0716545,-0.0952852,-0.062712,-0.0854682,-0.0085387,-0.0079377,-0.0560792,0.033197,0.0709974,-0.0716545,0.0952852,-0.062712,0.0854682,-0.0085387,0.0079377,-0.0560792,-0.0253133,0.,-0.0320564,0.,0.0787486,0.,0.0568551,0.,0.068199,0.0480548,0.0560806,0.0046492,0.0168623,-0.0616229,-0.1302853,-0.0502852,-0.0497484,-0.0761952,0.0480548,-0.0560806,0.0046492,-0.0168623,-0.0616229,0.1302853,-0.0502852,0.0497484,-0.0761952 Polar=202.9303503,0.0000001,170.9516046,-14.5966241,-0.0000002,203.496536 PG=CS [SG(C6H7N3O1),X(C8H20)] NImag=0 1 O1N 1 1. 2 90. 1 C1N 2 C1NO 3 C1NOX 0 1 C1N 2 C1NO 3 -C1NOX 0 4 C3C 1 C3CN 2 C3CNO 0 5 C3C 1 C3CN 2 -C3CNO 0 1 C5N 3 C5NX 2 180. 0 6 H3AC 4 H3ACC 1 H3ACCN 0 6 H3BC 4 H3BCC 1 H3BCCN 0 7 H3AC 5 H3ACC 1 -H3ACCN 0 7 H3BC 5 H3BCC 1 -H3BCCN 0 8 H5AC 1 H5ACN 3 0. 0 8 H5BC 1 H5BCN 3 180. 0 4 C6C 1 C6CN 2 C6CNO 0 15 H6AC 4 H6ACC 1 H6ACCN 0 15 H6BC 4 H6BCC 1 H6BCCN 0 15 H6CC 4 H6CCC 1 H6CCCN 0 4 C7C 1 C7CN 2 C7CNO 0 19 H7AC 4 H7ACC 1 H7ACCN 0 19 H7BC 4 H7BCC 1 H7BCCN 0 19 H7CC 4 H7CCC 1 H7CCCN 0 5 C6C 1 C6CN 2 -C6CNO 0 23 H6AC 5 H6ACC 1 -H6ACCN 0 23 H6BC 5 H6BCC 1 -H6BCCN 0 23 H6CC 5 H6CCC 1 -H6CCCN 0 5 C7C 1 C7CN 2 -C7CNO 0 27 H7AC 5 H7ACC 1 -H7ACCN 0 27 H7BC 5 H7BCC 1 -H7BCCN 0 27 H7CC 5 H7CCC 1 -H7CCCN 0 2 H1O 1 H1ON 3 180. 0 31 1. 2 90. 1 0. 0 31 C10H 32 C10HX 2 180. 0 33 N2C 31 N2CH 32 0. 0 33 N3C 31 N3CH 32 180. 0 34 C11N 33 C11NC 31 180. 0 35 C12N 33 C12NC 31 180. 0 36 H11C 34 H11CN 33 180. 0 37 H12C 35 H12CN 33 180. 0 34 C13N 33 C13NC 31 0. 0 35 C14N 33 C14NC 31 0. 0 40 H13AC 34 H13ACN 33 0. 0 40 H13BC 34 H13BCN 33 H13BCNC 0 40 H13BC 34 H13BCN 33 -H13BCNC 0 41 H14AC 35 H14ACN 33 0. 0 41 H14BC 35 H14BCN 33 H14BCNC 0 41 H14BC 35 H14BCN 33 -H14BCNC 0